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 3cce_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKQDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 Q N 0.953 120.714 119.800 -0.066 0.000 2.387 2 Q HA 0.872 5.212 4.340 -0.000 0.000 0.273 2 Q C -1.418 174.526 176.000 -0.094 0.000 1.089 2 Q CA -0.725 55.032 55.803 -0.076 0.000 0.824 2 Q CB 2.075 30.780 28.738 -0.055 0.000 1.367 2 Q HN 0.691 nan 8.270 nan 0.000 0.443 3 A N 1.211 123.967 122.820 -0.106 0.000 2.357 3 A HA 0.638 4.958 4.320 -0.000 0.000 0.295 3 A C -0.701 176.840 177.584 -0.072 0.000 1.121 3 A CA -0.802 51.172 52.037 -0.106 0.000 0.742 3 A CB 0.958 19.850 19.000 -0.180 0.000 1.181 3 A HN 0.678 nan 8.150 nan 0.000 0.454 4 T N 3.774 118.305 114.554 -0.039 0.000 2.769 4 T HA 0.301 4.651 4.350 -0.000 0.000 0.293 4 T C 0.437 175.071 174.700 -0.110 0.000 0.931 4 T CA 0.630 62.666 62.100 -0.107 0.000 1.139 4 T CB -0.416 68.375 68.868 -0.129 0.000 0.881 4 T HN 0.430 nan 8.240 nan 0.000 0.532 5 I N 3.349 123.820 120.570 -0.165 0.000 2.472 5 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 5 I C -0.478 175.504 176.117 -0.224 0.000 1.016 5 I CA -0.649 60.605 61.300 -0.076 0.000 1.348 5 I CB 0.636 38.609 38.000 -0.045 0.000 1.417 5 I HN 0.549 nan 8.210 nan 0.000 0.521 6 Y N 2.644 122.940 120.300 -0.008 0.000 2.409 6 Y HA 0.263 4.813 4.550 -0.000 0.000 0.343 6 Y C -0.012 175.899 175.900 0.018 0.000 0.973 6 Y CA -1.214 56.888 58.100 0.003 0.000 1.064 6 Y CB 1.272 39.733 38.460 0.000 0.000 1.207 6 Y HN 0.609 nan 8.280 nan 0.000 0.452 7 D N 0.586 121.074 120.400 0.147 0.000 2.383 7 D HA 0.156 4.796 4.640 -0.000 0.000 0.248 7 D C 0.678 177.061 176.300 0.138 0.000 1.170 7 D CA -0.533 53.535 54.000 0.114 0.000 0.977 7 D CB 0.882 41.723 40.800 0.068 0.000 1.120 7 D HN 0.531 nan 8.370 nan 0.000 0.481 8 L N -0.323 120.973 121.223 0.123 0.000 2.651 8 L HA -0.094 4.246 4.340 -0.000 0.000 0.236 8 L C 0.648 177.579 176.870 0.102 0.000 1.173 8 L CA 0.942 55.859 54.840 0.128 0.000 0.843 8 L CB -0.543 41.584 42.059 0.113 0.000 0.964 8 L HN 0.468 nan 8.230 nan 0.000 0.454 9 D N -0.398 120.058 120.400 0.094 0.000 2.379 9 D HA 0.109 4.749 4.640 -0.000 0.000 0.208 9 D C 1.586 177.942 176.300 0.092 0.000 1.065 9 D CA 0.955 55.001 54.000 0.077 0.000 0.848 9 D CB 1.042 41.878 40.800 0.060 0.000 0.949 9 D HN 0.339 nan 8.370 nan 0.000 0.509 10 G N 1.480 110.361 108.800 0.134 0.000 2.141 10 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.231 10 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.231 10 G C 0.145 175.210 174.900 0.275 0.000 0.984 10 G CA -0.399 44.805 45.100 0.172 0.000 0.660 10 G HN 0.175 nan 8.290 nan 0.000 0.525 11 N N 1.081 119.900 118.700 0.199 0.000 2.492 11 N HA 0.517 5.257 4.740 -0.000 0.000 0.289 11 N C 0.721 176.246 175.510 0.025 0.000 1.133 11 N CA 0.400 53.525 53.050 0.125 0.000 0.961 11 N CB 1.160 39.681 38.487 0.056 0.000 1.186 11 N HN 0.503 nan 8.380 nan 0.000 0.493 12 T N -2.116 112.351 114.554 -0.144 0.000 2.932 12 T HA 0.030 4.380 4.350 -0.000 0.000 0.312 12 T C 0.147 174.721 174.700 -0.211 0.000 1.071 12 T CA -0.091 61.770 62.100 -0.398 0.000 1.128 12 T CB 0.756 69.418 68.868 -0.343 0.000 0.984 12 T HN 0.413 nan 8.240 nan 0.000 0.549 13 D N 1.329 121.596 120.400 -0.222 0.000 2.908 13 D HA 0.368 5.008 4.640 -0.000 0.000 0.361 13 D C 0.810 177.049 176.300 -0.102 0.000 1.416 13 D CA 0.541 54.475 54.000 -0.109 0.000 0.796 13 D CB -0.046 40.722 40.800 -0.053 0.000 1.185 13 D HN 1.173 nan 8.370 nan 0.000 0.451 14 G N 1.533 110.259 108.800 -0.124 0.000 2.451 14 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.208 14 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.208 14 G C -0.912 173.918 174.900 -0.117 0.000 1.248 14 G CA -0.081 44.961 45.100 -0.097 0.000 0.989 14 G HN 0.404 nan 8.290 nan 0.000 0.559 15 E N -2.313 117.836 120.200 -0.085 0.000 2.393 15 E HA 0.546 4.896 4.350 -0.000 0.000 0.282 15 E C -0.668 175.893 176.600 -0.065 0.000 1.096 15 E CA -0.719 55.630 56.400 -0.084 0.000 0.866 15 E CB 1.480 31.127 29.700 -0.087 0.000 1.232 15 E HN 1.910 nan 8.360 nan 0.000 0.431 16 V N -1.733 118.140 119.914 -0.069 0.000 3.126 16 V HA 0.633 4.753 4.120 -0.000 0.000 0.314 16 V C -0.878 175.169 176.094 -0.078 0.000 1.138 16 V CA -1.089 61.173 62.300 -0.065 0.000 1.034 16 V CB 1.751 33.537 31.823 -0.062 0.000 1.075 16 V HN 0.683 nan 8.190 nan 0.000 0.442 17 D N 1.874 122.233 120.400 -0.069 0.000 2.348 17 D HA 0.439 5.079 4.640 -0.000 0.000 0.253 17 D C -0.315 175.920 176.300 -0.109 0.000 1.161 17 D CA 0.135 54.092 54.000 -0.073 0.000 0.876 17 D CB 1.276 42.049 40.800 -0.046 0.000 1.160 17 D HN 0.663 nan 8.370 nan 0.000 0.459 18 L N 5.832 126.967 121.223 -0.146 0.000 2.456 18 L HA 0.261 4.601 4.340 -0.000 0.000 0.277 18 L C -2.079 174.720 176.870 -0.118 0.000 1.124 18 L CA -1.328 53.362 54.840 -0.250 0.000 0.880 18 L CB 0.017 41.896 42.059 -0.301 0.000 1.192 18 L HN 0.257 nan 8.230 nan 0.000 0.463 19 P HA -0.036 nan 4.420 nan 0.000 0.267 19 P C -0.122 177.275 177.300 0.161 0.000 1.201 19 P CA -0.059 63.092 63.100 0.084 0.000 0.775 19 P CB 0.663 32.443 31.700 0.134 0.000 0.854 20 D N 0.815 121.270 120.400 0.092 0.000 2.158 20 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 20 D C 1.786 178.127 176.300 0.069 0.000 0.995 20 D CA 1.517 55.559 54.000 0.070 0.000 0.846 20 D CB -0.639 40.181 40.800 0.033 0.000 0.941 20 D HN 0.297 nan 8.370 nan 0.000 0.456 21 V N -1.301 118.641 119.914 0.045 0.000 2.568 21 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 21 V C 1.962 177.972 176.094 -0.140 0.000 1.072 21 V CA 1.315 63.568 62.300 -0.078 0.000 1.084 21 V CB -1.278 30.435 31.823 -0.183 0.000 0.676 21 V HN -0.029 nan 8.190 nan 0.000 0.469 22 F N 1.020 120.938 119.950 -0.054 0.000 2.802 22 F HA 0.177 4.704 4.527 -0.000 0.000 0.300 22 F C 2.269 178.048 175.800 -0.035 0.000 1.168 22 F CA 1.093 59.060 58.000 -0.055 0.000 1.433 22 F CB -0.366 38.579 39.000 -0.091 0.000 1.115 22 F HN 0.254 nan 8.300 nan 0.000 0.582 23 E N -0.998 119.264 120.200 0.104 0.000 2.415 23 E HA 0.026 4.376 4.350 -0.000 0.000 0.197 23 E C 0.575 177.189 176.600 0.024 0.000 1.007 23 E CA 0.052 56.488 56.400 0.060 0.000 0.890 23 E CB 0.132 29.858 29.700 0.045 0.000 0.891 23 E HN 0.060 nan 8.360 nan 0.000 0.496 24 T N 4.668 119.221 114.554 -0.002 0.000 2.849 24 T HA -0.018 4.332 4.350 -0.000 0.000 0.289 24 T C -2.232 172.461 174.700 -0.011 0.000 1.010 24 T CA -0.591 61.497 62.100 -0.020 0.000 1.161 24 T CB 0.236 69.071 68.868 -0.054 0.000 0.989 24 T HN 0.061 nan 8.240 nan 0.000 0.523 25 P HA 0.113 nan 4.420 nan 0.000 0.267 25 P C -0.173 177.124 177.300 -0.004 0.000 1.205 25 P CA -0.350 62.750 63.100 -0.000 0.000 0.765 25 P CB 0.382 32.082 31.700 0.001 0.000 0.828 26 V N 5.121 125.037 119.914 0.002 0.000 2.557 26 V HA -0.043 4.077 4.120 -0.000 0.000 0.301 26 V C 1.352 177.447 176.094 0.001 0.000 1.026 26 V CA 0.825 63.126 62.300 0.002 0.000 1.137 26 V CB -0.586 31.244 31.823 0.011 0.000 0.917 26 V HN 0.546 nan 8.190 nan 0.000 0.484 27 R N 3.143 123.641 120.500 -0.003 0.000 2.681 27 R HA 0.229 4.569 4.340 -0.000 0.000 0.277 27 R C 1.457 177.756 176.300 -0.001 0.000 1.563 27 R CA 0.490 56.589 56.100 -0.003 0.000 1.673 27 R CB 0.330 30.626 30.300 -0.007 0.000 1.258 27 R HN 0.880 nan 8.270 nan 0.000 0.650 28 S N -0.134 115.568 115.700 0.003 0.000 2.423 28 S HA -0.263 4.207 4.470 -0.000 0.000 0.238 28 S C 1.468 176.070 174.600 0.003 0.000 1.028 28 S CA 1.724 59.927 58.200 0.004 0.000 1.000 28 S CB -0.205 63.000 63.200 0.008 0.000 0.797 28 S HN 0.651 nan 8.310 nan 0.000 0.487 29 D N 1.785 122.186 120.400 0.002 0.000 2.149 29 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 29 D C 2.080 178.379 176.300 -0.001 0.000 0.972 29 D CA 0.791 54.791 54.000 0.001 0.000 0.835 29 D CB -0.654 40.146 40.800 0.001 0.000 0.966 29 D HN 0.501 nan 8.370 nan 0.000 0.476 30 L N 0.095 121.317 121.223 -0.002 0.000 2.109 30 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 30 L C 2.794 179.661 176.870 -0.004 0.000 1.086 30 L CA 0.476 55.314 54.840 -0.004 0.000 0.760 30 L CB -0.220 41.835 42.059 -0.006 0.000 0.910 30 L HN -0.029 nan 8.230 nan 0.000 0.437 31 I N -0.056 120.511 120.570 -0.004 0.000 2.142 31 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 31 I C 2.639 178.755 176.117 -0.001 0.000 1.078 31 I CA 1.570 62.868 61.300 -0.004 0.000 1.343 31 I CB -0.903 37.096 38.000 -0.002 0.000 1.046 31 I HN 0.261 nan 8.210 nan 0.000 0.405 32 G N 0.717 109.517 108.800 0.001 0.000 2.450 32 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 32 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 32 G C 1.711 176.612 174.900 0.001 0.000 1.130 32 G CA 0.963 46.064 45.100 0.002 0.000 0.760 32 G HN 0.336 nan 8.290 nan 0.000 0.557 33 K N 0.473 120.873 120.400 0.000 0.000 2.025 33 K HA 0.097 4.417 4.320 -0.000 0.000 0.207 33 K C 2.807 179.407 176.600 0.000 0.000 1.049 33 K CA 1.181 57.468 56.287 0.000 0.000 0.933 33 K CB -0.313 32.187 32.500 -0.001 0.000 0.714 33 K HN 0.190 nan 8.250 nan 0.000 0.438 34 A N 0.551 123.371 122.820 -0.001 0.000 1.972 34 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 34 A C 2.168 179.753 177.584 0.001 0.000 1.169 34 A CA 1.476 53.512 52.037 -0.001 0.000 0.635 34 A CB -0.438 18.560 19.000 -0.004 0.000 0.810 34 A HN 0.190 nan 8.150 nan 0.000 0.446 35 V N -0.477 119.437 119.914 0.001 0.000 2.379 35 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 35 V C 2.571 178.668 176.094 0.004 0.000 1.044 35 V CA 1.933 64.235 62.300 0.003 0.000 1.036 35 V CB -0.715 31.110 31.823 0.003 0.000 0.664 35 V HN 0.514 nan 8.190 nan 0.000 0.453 36 R N -0.093 120.410 120.500 0.004 0.000 2.091 36 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 36 R C 2.399 178.702 176.300 0.006 0.000 1.136 36 R CA 1.582 57.684 56.100 0.005 0.000 0.959 36 R CB -0.495 29.808 30.300 0.004 0.000 0.856 36 R HN 0.547 nan 8.270 nan 0.000 0.437 37 A N 0.813 123.636 122.820 0.005 0.000 1.858 37 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 37 A C 2.323 179.911 177.584 0.007 0.000 1.190 37 A CA 1.670 53.710 52.037 0.006 0.000 0.617 37 A CB -0.728 18.274 19.000 0.004 0.000 0.827 37 A HN 0.421 nan 8.150 nan 0.000 0.443 38 A N -0.809 122.015 122.820 0.006 0.000 1.972 38 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 38 A C 2.103 179.692 177.584 0.008 0.000 1.169 38 A CA 1.710 53.751 52.037 0.007 0.000 0.635 38 A CB -0.513 18.491 19.000 0.006 0.000 0.810 38 A HN 0.689 nan 8.150 nan 0.000 0.446 39 Q N -0.926 118.879 119.800 0.008 0.000 2.137 39 Q HA 0.032 4.372 4.340 -0.000 0.000 0.198 39 Q C 2.411 178.418 176.000 0.012 0.000 0.960 39 Q CA 1.062 56.870 55.803 0.009 0.000 0.847 39 Q CB -0.288 28.454 28.738 0.008 0.000 0.915 39 Q HN 0.676 nan 8.270 nan 0.000 0.448 40 A N 1.589 124.417 122.820 0.013 0.000 1.898 40 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 40 A C 1.705 179.301 177.584 0.020 0.000 1.181 40 A CA 1.207 53.255 52.037 0.018 0.000 0.620 40 A CB -0.389 18.621 19.000 0.017 0.000 0.819 40 A HN 0.272 nan 8.150 nan 0.000 0.442 41 N N 0.312 119.021 118.700 0.015 0.000 2.348 41 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 41 N C 1.483 177.003 175.510 0.017 0.000 1.019 41 N CA 1.516 54.575 53.050 0.015 0.000 0.880 41 N CB -0.347 38.147 38.487 0.011 0.000 0.965 41 N HN 0.807 nan 8.380 nan 0.000 0.437 42 R N -0.414 120.096 120.500 0.017 0.000 2.359 42 R HA 0.261 4.601 4.340 -0.000 0.000 0.231 42 R C -0.107 176.206 176.300 0.021 0.000 0.913 42 R CA -0.300 55.810 56.100 0.017 0.000 1.075 42 R CB 0.201 30.509 30.300 0.013 0.000 1.087 42 R HN -0.239 nan 8.270 nan 0.000 0.515 43 K N 2.376 122.793 120.400 0.027 0.000 2.322 43 K HA 0.116 4.436 4.320 -0.000 0.000 0.283 43 K C -0.390 176.242 176.600 0.053 0.000 1.042 43 K CA 0.045 56.354 56.287 0.037 0.000 0.958 43 K CB 1.080 33.608 32.500 0.047 0.000 0.984 43 K HN 0.195 nan 8.250 nan 0.000 0.473 44 Q N 1.574 121.410 119.800 0.059 0.000 2.259 44 Q HA 0.161 4.501 4.340 -0.000 0.000 0.246 44 Q C -0.550 175.537 176.000 0.146 0.000 0.920 44 Q CA -0.708 55.141 55.803 0.077 0.000 0.895 44 Q CB 1.010 29.783 28.738 0.058 0.000 1.220 44 Q HN 0.475 nan 8.270 nan 0.000 0.439 45 D N 1.317 121.789 120.400 0.119 0.000 2.399 45 D HA 0.172 4.811 4.640 -0.000 0.000 0.241 45 D C -0.646 175.776 176.300 0.204 0.000 1.133 45 D CA 0.621 54.693 54.000 0.121 0.000 0.890 45 D CB 0.483 41.307 40.800 0.041 0.000 1.201 45 D HN 0.403 nan 8.370 nan 0.000 0.432 46 Y N -1.619 118.683 120.300 0.003 0.000 2.744 46 Y HA 0.704 5.254 4.550 -0.000 0.000 0.330 46 Y C -0.339 175.563 175.900 0.002 0.000 1.263 46 Y CA -1.100 57.002 58.100 0.003 0.000 1.065 46 Y CB 1.360 39.823 38.460 0.003 0.000 1.306 46 Y HN 0.551 nan 8.280 nan 0.000 0.459 47 G N 0.419 109.230 108.800 0.020 0.000 2.368 47 G HA2 0.444 4.404 3.960 -0.000 0.000 0.303 47 G HA3 0.444 4.404 3.960 -0.000 0.000 0.303 47 G C -1.331 173.584 174.900 0.026 0.000 1.590 47 G CA -0.569 44.477 45.100 -0.089 0.000 0.938 47 G HN 1.261 nan 8.290 nan 0.000 0.675 48 S N 0.481 116.191 115.700 0.015 0.000 2.600 48 S HA 0.490 4.960 4.470 -0.000 0.000 0.265 48 S C 0.208 174.813 174.600 0.008 0.000 1.325 48 S CA -0.261 57.955 58.200 0.027 0.000 1.002 48 S CB 1.491 64.704 63.200 0.022 0.000 0.921 48 S HN 0.770 nan 8.310 nan 0.000 0.554 49 D N 0.842 121.256 120.400 0.022 0.000 2.487 49 D HA -0.004 4.636 4.640 -0.000 0.000 0.243 49 D C 1.232 177.530 176.300 -0.003 0.000 1.154 49 D CA 0.137 54.156 54.000 0.030 0.000 0.876 49 D CB 0.563 41.397 40.800 0.057 0.000 1.161 49 D HN 0.572 nan 8.370 nan 0.000 0.478 50 E N 3.083 123.262 120.200 -0.036 0.000 2.147 50 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 50 E C 0.968 177.386 176.600 -0.303 0.000 1.005 50 E CA 1.385 57.672 56.400 -0.190 0.000 0.810 50 E CB -0.137 29.400 29.700 -0.272 0.000 0.736 50 E HN 0.685 nan 8.360 nan 0.000 0.460 51 Y N -0.247 120.048 120.300 -0.009 0.000 2.485 51 Y HA 0.335 4.885 4.550 -0.000 0.000 0.260 51 Y C 0.742 176.636 175.900 -0.010 0.000 1.173 51 Y CA -0.333 57.761 58.100 -0.010 0.000 1.252 51 Y CB 0.503 38.958 38.460 -0.009 0.000 1.123 51 Y HN -0.135 nan 8.280 nan 0.000 0.524 52 A N 0.420 123.298 122.820 0.096 0.000 2.546 52 A HA 0.380 4.700 4.320 -0.000 0.000 0.243 52 A C 1.639 179.250 177.584 0.045 0.000 1.063 52 A CA 0.972 53.046 52.037 0.062 0.000 0.757 52 A CB -0.714 18.307 19.000 0.035 0.000 0.991 52 A HN 0.919 nan 8.150 nan 0.000 0.503 53 G N 1.145 109.969 108.800 0.041 0.000 2.212 53 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.266 53 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.266 53 G C 0.592 175.513 174.900 0.035 0.000 0.978 53 G CA 0.651 45.767 45.100 0.026 0.000 0.632 53 G HN 0.858 nan 8.290 nan 0.000 0.537 54 L N -0.256 121.012 121.223 0.074 0.000 2.640 54 L HA 0.280 4.620 4.340 -0.000 0.000 0.230 54 L C 1.640 178.560 176.870 0.084 0.000 1.123 54 L CA -0.184 54.714 54.840 0.097 0.000 0.900 54 L CB 0.206 42.377 42.059 0.186 0.000 1.146 54 L HN 0.109 nan 8.230 nan 0.000 0.484 55 R N 0.658 121.192 120.500 0.056 0.000 4.164 55 R HA 0.192 4.532 4.340 -0.000 0.000 0.195 55 R C -0.249 176.051 176.300 -0.001 0.000 1.712 55 R CA 0.090 56.197 56.100 0.011 0.000 1.457 55 R CB -0.005 30.296 30.300 0.000 0.000 1.387 55 R HN -0.080 nan 8.270 nan 0.000 0.785 56 T N 0.215 114.767 114.554 -0.002 0.000 3.087 56 T HA 0.215 4.565 4.350 -0.000 0.000 0.351 56 T C -2.444 172.246 174.700 -0.016 0.000 1.520 56 T CA -1.095 60.998 62.100 -0.011 0.000 1.111 56 T CB 1.636 70.497 68.868 -0.012 0.000 1.353 56 T HN 0.187 nan 8.240 nan 0.000 0.481 57 P HA 0.379 nan 4.420 nan 0.000 0.258 57 P C 0.350 177.623 177.300 -0.045 0.000 1.416 57 P CA -0.190 62.893 63.100 -0.028 0.000 0.927 57 P CB -0.337 31.348 31.700 -0.024 0.000 1.444 58 A N 0.646 123.435 122.820 -0.052 0.000 2.603 58 A HA -0.023 4.297 4.320 -0.000 0.000 0.235 58 A C 0.377 177.895 177.584 -0.110 0.000 1.035 58 A CA 0.754 52.741 52.037 -0.085 0.000 0.755 58 A CB -0.104 18.852 19.000 -0.074 0.000 0.954 58 A HN 0.296 nan 8.150 nan 0.000 0.511 59 E N 0.329 120.420 120.200 -0.181 0.000 2.392 59 E HA 0.496 4.846 4.350 -0.000 0.000 0.269 59 E C -0.931 175.468 176.600 -0.335 0.000 0.924 59 E CA -0.633 55.644 56.400 -0.205 0.000 0.784 59 E CB 2.149 31.742 29.700 -0.179 0.000 1.292 59 E HN 0.618 nan 8.360 nan 0.000 0.447 60 S N 0.734 116.278 115.700 -0.261 0.000 2.489 60 S HA 0.287 4.757 4.470 -0.000 0.000 0.291 60 S C 0.314 174.750 174.600 -0.273 0.000 1.151 60 S CA -0.463 57.576 58.200 -0.268 0.000 1.082 60 S CB 0.268 63.398 63.200 -0.115 0.000 1.019 60 S HN 0.501 nan 8.310 nan 0.000 0.492 61 F N 3.658 123.565 119.950 -0.072 0.000 2.502 61 F HA 0.212 4.739 4.527 -0.000 0.000 0.298 61 F C 1.908 177.604 175.800 -0.173 0.000 1.111 61 F CA 0.623 58.570 58.000 -0.088 0.000 1.445 61 F CB -0.287 38.682 39.000 -0.052 0.000 1.081 61 F HN 0.961 nan 8.300 nan 0.000 0.558 62 G N 0.147 108.829 108.800 -0.197 0.000 2.642 62 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.231 62 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.231 62 G C -0.229 174.366 174.900 -0.509 0.000 1.338 62 G CA -0.535 44.204 45.100 -0.603 0.000 0.883 62 G HN 0.177 nan 8.290 nan 0.000 0.570 63 S N 0.173 115.703 115.700 -0.284 0.000 2.603 63 S HA 0.572 5.042 4.470 -0.000 0.000 0.268 63 S C 1.382 176.005 174.600 0.039 0.000 1.317 63 S CA 1.360 59.612 58.200 0.088 0.000 1.012 63 S CB 1.158 64.451 63.200 0.156 0.000 0.926 63 S HN 2.517 nan 8.310 nan 0.000 0.539 64 G N 1.575 110.410 108.800 0.059 0.000 2.797 64 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.195 64 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.195 64 G C 0.500 175.402 174.900 0.003 0.000 1.026 64 G CA -0.070 45.042 45.100 0.020 0.000 0.759 64 G HN 0.690 nan 8.290 nan 0.000 0.475 65 R N 0.879 121.385 120.500 0.010 0.000 2.509 65 R HA 0.527 4.867 4.340 -0.000 0.000 0.300 65 R C 1.422 177.733 176.300 0.018 0.000 0.985 65 R CA 0.696 56.788 56.100 -0.014 0.000 1.092 65 R CB 0.375 30.627 30.300 -0.079 0.000 1.237 65 R HN 1.476 nan 8.270 nan 0.000 0.546 66 G N 1.048 109.874 108.800 0.044 0.000 2.176 66 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.252 66 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.252 66 G C -0.384 174.552 174.900 0.061 0.000 1.024 66 G CA 0.304 45.431 45.100 0.046 0.000 0.755 66 G HN 0.500 nan 8.290 nan 0.000 0.507 67 Q N -0.899 118.960 119.800 0.098 0.000 2.413 67 Q HA 0.710 5.050 4.340 -0.000 0.000 0.276 67 Q C 0.273 176.370 176.000 0.162 0.000 1.099 67 Q CA -0.450 55.422 55.803 0.114 0.000 0.814 67 Q CB 2.070 30.888 28.738 0.133 0.000 1.379 67 Q HN 0.805 nan 8.270 nan 0.000 0.436 68 A N 1.015 123.905 122.820 0.116 0.000 2.498 68 A HA 0.048 4.368 4.320 -0.000 0.000 0.239 68 A C -0.557 177.152 177.584 0.208 0.000 1.068 68 A CA 0.095 52.194 52.037 0.102 0.000 0.766 68 A CB -0.191 18.834 19.000 0.042 0.000 1.003 68 A HN 0.764 nan 8.150 nan 0.000 0.497 69 H N 1.412 120.499 119.070 0.029 0.000 3.629 69 H HA 0.265 4.821 4.556 -0.000 0.000 0.245 69 H C -0.622 174.703 175.328 -0.005 0.000 1.599 69 H CA -0.463 55.597 56.048 0.019 0.000 1.557 69 H CB -0.401 29.370 29.762 0.015 0.000 1.823 69 H HN 0.293 nan 8.280 nan 0.000 0.614 70 V N 3.973 123.944 119.914 0.095 0.000 2.495 70 V HA 0.193 4.313 4.120 -0.000 0.000 0.298 70 V C -2.046 174.025 176.094 -0.039 0.000 1.031 70 V CA -2.355 59.961 62.300 0.027 0.000 0.871 70 V CB 1.970 33.808 31.823 0.025 0.000 0.988 70 V HN 0.445 nan 8.190 nan 0.000 0.432 71 P HA 0.225 nan 4.420 nan 0.000 0.267 71 P C -0.751 176.468 177.300 -0.134 0.000 1.205 71 P CA 0.152 63.181 63.100 -0.118 0.000 0.765 71 P CB 0.370 32.023 31.700 -0.078 0.000 0.828 72 K N 2.493 122.754 120.400 -0.232 0.000 2.385 72 K HA 0.574 4.894 4.320 -0.000 0.000 0.248 72 K C -0.828 175.672 176.600 -0.168 0.000 0.955 72 K CA -0.890 55.288 56.287 -0.181 0.000 0.816 72 K CB 2.073 34.471 32.500 -0.171 0.000 1.250 72 K HN 0.189 nan 8.250 nan 0.000 0.434 73 Q N 1.791 121.546 119.800 -0.074 0.000 2.275 73 Q HA 0.188 4.528 4.340 -0.000 0.000 0.266 73 Q C -1.621 174.379 176.000 0.000 0.000 1.002 73 Q CA -0.081 55.697 55.803 -0.042 0.000 0.761 73 Q CB 0.939 29.656 28.738 -0.034 0.000 1.255 73 Q HN 0.571 nan 8.270 nan 0.000 0.446 74 D N 3.717 124.134 120.400 0.028 0.000 2.699 74 D HA -0.173 4.467 4.640 -0.000 0.000 0.239 74 D C 0.481 176.816 176.300 0.059 0.000 1.136 74 D CA 1.800 55.828 54.000 0.046 0.000 0.668 74 D CB -1.256 39.560 40.800 0.027 0.000 1.060 74 D HN 1.129 nan 8.370 nan 0.000 0.429 75 G N -0.065 108.793 108.800 0.098 0.000 2.179 75 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.257 75 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.257 75 G C 0.282 175.225 174.900 0.071 0.000 1.010 75 G CA 0.717 45.885 45.100 0.114 0.000 0.736 75 G HN 0.673 nan 8.290 nan 0.000 0.513 76 R N -0.229 120.295 120.500 0.040 0.000 2.532 76 R HA 0.678 5.018 4.340 -0.000 0.000 0.297 76 R C 0.488 176.789 176.300 0.000 0.000 0.984 76 R CA -0.051 56.062 56.100 0.022 0.000 0.884 76 R CB 1.094 31.403 30.300 0.016 0.000 1.182 76 R HN 0.718 nan 8.270 nan 0.000 0.442 77 A N 3.679 126.500 122.820 0.002 0.000 2.445 77 A HA 0.419 4.739 4.320 -0.000 0.000 0.242 77 A C -0.234 177.340 177.584 -0.016 0.000 1.075 77 A CA 0.236 52.265 52.037 -0.013 0.000 0.777 77 A CB 0.419 19.419 19.000 -0.001 0.000 1.013 77 A HN 0.857 nan 8.150 nan 0.000 0.493 78 R N -0.563 119.921 120.500 -0.027 0.000 2.781 78 R HA 0.593 4.933 4.340 -0.000 0.000 0.268 78 R C 0.860 177.147 176.300 -0.023 0.000 1.047 78 R CA -0.246 55.841 56.100 -0.022 0.000 0.925 78 R CB 1.106 31.393 30.300 -0.022 0.000 1.246 78 R HN 0.989 nan 8.270 nan 0.000 0.456 79 R N -0.560 119.931 120.500 -0.015 0.000 1.207 79 R HA -0.227 4.113 4.340 -0.000 0.000 0.017 79 R C -0.073 176.215 176.300 -0.020 0.000 0.961 79 R CA 1.999 58.091 56.100 -0.014 0.000 1.977 79 R CB -1.970 28.320 30.300 -0.016 0.000 0.138 79 R HN 0.437 nan 8.270 nan 0.000 0.729 80 V N 0.058 119.958 119.914 -0.023 0.000 2.843 80 V HA 0.015 4.135 4.120 -0.000 0.000 0.305 80 V C -1.491 174.587 176.094 -0.027 0.000 1.120 80 V CA 0.122 62.406 62.300 -0.026 0.000 1.254 80 V CB 0.465 32.276 31.823 -0.021 0.000 0.901 80 V HN 0.381 nan 8.190 nan 0.000 0.503 81 P HA -0.196 nan 4.420 nan 0.000 0.216 81 P C 1.707 178.994 177.300 -0.021 0.000 1.150 81 P CA 1.866 64.944 63.100 -0.037 0.000 0.843 81 P CB -0.055 31.610 31.700 -0.057 0.000 0.787 82 Q N -0.646 119.144 119.800 -0.016 0.000 2.435 82 Q HA 0.050 4.390 4.340 -0.000 0.000 0.207 82 Q C 0.527 176.525 176.000 -0.005 0.000 0.956 82 Q CA 0.555 56.354 55.803 -0.008 0.000 0.917 82 Q CB -0.469 28.265 28.738 -0.005 0.000 0.997 82 Q HN 0.055 nan 8.270 nan 0.000 0.497 83 A N 1.334 124.150 122.820 -0.007 0.000 2.331 83 A HA 0.485 4.805 4.320 -0.000 0.000 0.283 83 A C -0.092 177.490 177.584 -0.003 0.000 1.142 83 A CA -0.622 51.412 52.037 -0.004 0.000 0.812 83 A CB 1.019 20.014 19.000 -0.007 0.000 1.074 83 A HN 0.123 nan 8.150 nan 0.000 0.497 84 V N 4.123 124.037 119.914 0.001 0.000 2.599 84 V HA 0.111 4.231 4.120 -0.000 0.000 0.300 84 V C 0.596 176.690 176.094 0.001 0.000 1.034 84 V CA 0.406 62.708 62.300 0.002 0.000 1.115 84 V CB 0.333 32.159 31.823 0.004 0.000 0.934 84 V HN 1.028 nan 8.190 nan 0.000 0.485 85 K N 1.169 121.571 120.400 0.002 0.000 3.467 85 K HA -0.137 4.183 4.320 -0.000 0.000 0.309 85 K C 0.459 177.060 176.600 0.001 0.000 1.350 85 K CA 1.061 57.350 56.287 0.003 0.000 0.934 85 K CB -1.846 30.656 32.500 0.004 0.000 1.312 85 K HN 1.034 nan 8.250 nan 0.000 0.461 86 G N 1.041 109.839 108.800 -0.003 0.000 2.477 86 G HA2 0.484 4.444 3.960 -0.000 0.000 0.304 86 G HA3 0.484 4.444 3.960 -0.000 0.000 0.304 86 G C 0.158 175.052 174.900 -0.010 0.000 1.175 86 G CA -0.529 44.566 45.100 -0.008 0.000 0.907 86 G HN 0.304 nan 8.290 nan 0.000 0.509 87 R N -0.713 119.777 120.500 -0.016 0.000 2.734 87 R HA 0.324 4.664 4.340 -0.000 0.000 0.266 87 R C 0.135 176.413 176.300 -0.037 0.000 1.044 87 R CA -0.205 55.880 56.100 -0.025 0.000 1.128 87 R CB 0.382 30.660 30.300 -0.037 0.000 1.010 87 R HN 0.274 nan 8.270 nan 0.000 0.461 88 S N 1.009 116.688 115.700 -0.036 0.000 2.474 88 S HA 0.279 4.749 4.470 -0.000 0.000 0.276 88 S C 1.295 175.845 174.600 -0.083 0.000 1.227 88 S CA -0.006 58.172 58.200 -0.038 0.000 1.050 88 S CB 0.988 64.180 63.200 -0.014 0.000 0.939 88 S HN 0.711 nan 8.310 nan 0.000 0.490 89 A N 4.894 127.643 122.820 -0.119 0.000 1.859 89 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 89 A C 0.871 178.190 177.584 -0.440 0.000 1.198 89 A CA 1.409 53.276 52.037 -0.284 0.000 0.629 89 A CB -0.456 18.373 19.000 -0.284 0.000 0.830 89 A HN 0.921 nan 8.150 nan 0.000 0.446 90 H N -0.691 118.367 119.070 -0.020 0.000 2.380 90 H HA 0.323 4.879 4.556 -0.000 0.000 0.231 90 H C -2.555 172.757 175.328 -0.026 0.000 1.415 90 H CA -1.624 54.408 56.048 -0.026 0.000 1.433 90 H CB 0.146 29.895 29.762 -0.021 0.000 1.544 90 H HN 0.489 nan 8.280 nan 0.000 0.503 91 P HA 0.300 nan 4.420 nan 0.000 0.279 91 P C -2.740 174.548 177.300 -0.019 0.000 1.276 91 P CA -1.683 61.428 63.100 0.017 0.000 0.801 91 P CB 0.644 32.340 31.700 -0.005 0.000 1.127 92 P HA 0.208 nan 4.420 nan 0.000 0.268 92 P C -0.530 176.630 177.300 -0.233 0.000 1.205 92 P CA 0.403 63.382 63.100 -0.201 0.000 0.771 92 P CB 0.303 31.846 31.700 -0.261 0.000 0.858 93 K N 1.317 121.558 120.400 -0.266 0.000 2.324 93 K HA 0.305 4.625 4.320 -0.000 0.000 0.253 93 K C 0.991 177.463 176.600 -0.214 0.000 0.932 93 K CA -0.587 55.587 56.287 -0.190 0.000 0.799 93 K CB 1.477 33.909 32.500 -0.114 0.000 1.154 93 K HN 0.200 nan 8.250 nan 0.000 0.425 94 T N 1.806 116.272 114.554 -0.148 0.000 2.746 94 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 94 T C 0.946 175.600 174.700 -0.076 0.000 1.039 94 T CA 1.669 63.706 62.100 -0.104 0.000 1.142 94 T CB -0.019 68.817 68.868 -0.054 0.000 0.866 94 T HN 0.564 nan 8.240 nan 0.000 0.444 95 E N 1.341 121.501 120.200 -0.067 0.000 2.273 95 E HA -0.040 4.310 4.350 -0.000 0.000 0.198 95 E C 1.027 177.598 176.600 -0.048 0.000 1.002 95 E CA 0.618 56.989 56.400 -0.048 0.000 0.828 95 E CB -0.191 29.482 29.700 -0.044 0.000 0.747 95 E HN 0.433 nan 8.360 nan 0.000 0.491 96 K N 1.776 122.135 120.400 -0.069 0.000 2.489 96 K HA -0.067 4.253 4.320 -0.000 0.000 0.278 96 K C -0.425 176.151 176.600 -0.040 0.000 1.000 96 K CA -0.066 56.184 56.287 -0.061 0.000 1.012 96 K CB 0.426 32.873 32.500 -0.088 0.000 0.903 96 K HN -0.129 nan 8.250 nan 0.000 0.485 97 D N 3.721 124.105 120.400 -0.026 0.000 2.339 97 D HA 0.097 4.737 4.640 -0.000 0.000 0.241 97 D C -0.033 176.264 176.300 -0.005 0.000 1.183 97 D CA -0.050 53.942 54.000 -0.012 0.000 0.859 97 D CB 0.672 41.467 40.800 -0.010 0.000 1.067 97 D HN 0.496 nan 8.370 nan 0.000 0.484 98 R N 1.541 122.044 120.500 0.006 0.000 2.427 98 R HA 0.128 4.468 4.340 -0.000 0.000 0.262 98 R C 0.584 176.896 176.300 0.020 0.000 0.943 98 R CA -0.324 55.788 56.100 0.019 0.000 1.081 98 R CB 0.376 30.701 30.300 0.042 0.000 1.166 98 R HN 0.344 nan 8.270 nan 0.000 0.534 99 S N 0.191 115.898 115.700 0.012 0.000 2.617 99 S HA 0.522 4.992 4.470 -0.000 0.000 0.283 99 S C -0.103 174.501 174.600 0.008 0.000 1.189 99 S CA -0.796 57.411 58.200 0.011 0.000 1.036 99 S CB 1.360 64.566 63.200 0.009 0.000 1.014 99 S HN 0.069 nan 8.310 nan 0.000 0.522 100 L N 1.843 123.071 121.223 0.007 0.000 2.341 100 L HA 0.544 4.884 4.340 -0.000 0.000 0.278 100 L C -0.516 176.356 176.870 0.004 0.000 1.005 100 L CA -0.823 54.020 54.840 0.005 0.000 0.818 100 L CB 1.657 43.720 42.059 0.005 0.000 1.259 100 L HN 0.666 nan 8.230 nan 0.000 0.418 101 D N 1.953 122.354 120.400 0.002 0.000 2.348 101 D HA 0.679 5.319 4.640 -0.000 0.000 0.249 101 D C -1.045 175.256 176.300 0.001 0.000 1.110 101 D CA -0.010 53.991 54.000 0.001 0.000 0.967 101 D CB 1.563 42.364 40.800 0.000 0.000 1.139 101 D HN 0.073 nan 8.370 nan 0.000 0.466 102 L N 1.690 122.913 121.223 0.000 0.000 2.565 102 L HA 0.334 4.674 4.340 -0.000 0.000 0.261 102 L C -1.638 175.232 176.870 -0.001 0.000 0.932 102 L CA -0.674 54.165 54.840 -0.000 0.000 0.878 102 L CB 1.744 43.803 42.059 -0.000 0.000 1.333 102 L HN 0.250 nan 8.230 nan 0.000 0.409 103 N N 3.068 121.767 118.700 -0.002 0.000 2.492 103 N HA 0.099 4.839 4.740 -0.000 0.000 0.262 103 N C 0.594 176.103 175.510 -0.002 0.000 1.202 103 N CA -0.090 52.959 53.050 -0.002 0.000 0.926 103 N CB 0.722 39.208 38.487 -0.002 0.000 1.078 103 N HN 0.555 nan 8.380 nan 0.000 0.454 104 D N 2.153 122.552 120.400 -0.002 0.000 2.116 104 D HA -0.182 4.458 4.640 -0.000 0.000 0.193 104 D C 1.189 177.486 176.300 -0.004 0.000 0.998 104 D CA 1.478 55.476 54.000 -0.003 0.000 0.836 104 D CB 0.236 41.035 40.800 -0.002 0.000 0.951 104 D HN 0.517 nan 8.370 nan 0.000 0.449 105 K N 0.643 121.041 120.400 -0.004 0.000 2.032 105 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 105 K C 2.158 178.754 176.600 -0.007 0.000 1.048 105 K CA 0.958 57.241 56.287 -0.006 0.000 0.927 105 K CB -0.112 32.385 32.500 -0.005 0.000 0.712 105 K HN 0.145 nan 8.250 nan 0.000 0.441 106 E N 0.713 120.909 120.200 -0.006 0.000 2.110 106 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 106 E C 2.190 178.785 176.600 -0.008 0.000 0.988 106 E CA 1.004 57.400 56.400 -0.007 0.000 0.804 106 E CB 0.138 29.835 29.700 -0.005 0.000 0.745 106 E HN 0.151 nan 8.360 nan 0.000 0.458 107 R N 0.152 120.648 120.500 -0.007 0.000 2.073 107 R HA -0.115 4.225 4.340 -0.000 0.000 0.229 107 R C 2.244 178.538 176.300 -0.011 0.000 1.120 107 R CA 1.422 57.517 56.100 -0.007 0.000 0.967 107 R CB 0.022 30.319 30.300 -0.005 0.000 0.862 107 R HN 0.220 nan 8.270 nan 0.000 0.436 108 Q N 0.291 120.084 119.800 -0.011 0.000 2.170 108 Q HA -0.165 4.175 4.340 -0.000 0.000 0.203 108 Q C 2.038 178.024 176.000 -0.022 0.000 0.976 108 Q CA 1.165 56.959 55.803 -0.015 0.000 0.858 108 Q CB -0.078 28.653 28.738 -0.012 0.000 0.907 108 Q HN 0.215 nan 8.270 nan 0.000 0.433 109 L N 0.463 121.674 121.223 -0.020 0.000 2.093 109 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 109 L C 2.054 178.907 176.870 -0.027 0.000 1.085 109 L CA 1.973 56.799 54.840 -0.023 0.000 0.755 109 L CB -0.761 41.288 42.059 -0.017 0.000 0.904 109 L HN 0.100 nan 8.230 nan 0.000 0.435 110 A N -1.155 121.652 122.820 -0.022 0.000 1.930 110 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 110 A C 2.204 179.770 177.584 -0.030 0.000 1.175 110 A CA 1.690 53.714 52.037 -0.022 0.000 0.627 110 A CB -0.946 18.046 19.000 -0.014 0.000 0.815 110 A HN 0.305 nan 8.150 nan 0.000 0.443 111 V N 0.130 120.024 119.914 -0.032 0.000 2.295 111 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 111 V C 2.585 178.637 176.094 -0.070 0.000 1.049 111 V CA 2.275 64.552 62.300 -0.039 0.000 1.024 111 V CB -0.927 30.877 31.823 -0.032 0.000 0.648 111 V HN 0.526 nan 8.190 nan 0.000 0.447 112 R N 0.079 120.532 120.500 -0.078 0.000 2.081 112 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 112 R C 2.688 178.912 176.300 -0.126 0.000 1.131 112 R CA 1.664 57.692 56.100 -0.120 0.000 0.960 112 R CB -0.610 29.636 30.300 -0.091 0.000 0.856 112 R HN 0.464 nan 8.270 nan 0.000 0.436 113 S N 0.152 115.806 115.700 -0.077 0.000 2.383 113 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 113 S C 1.985 176.551 174.600 -0.057 0.000 1.026 113 S CA 1.040 59.204 58.200 -0.059 0.000 0.981 113 S CB -0.076 63.104 63.200 -0.033 0.000 0.818 113 S HN 0.445 nan 8.310 nan 0.000 0.472 114 A N 1.356 124.144 122.820 -0.054 0.000 1.898 114 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 114 A C 2.049 179.600 177.584 -0.054 0.000 1.181 114 A CA 1.182 53.197 52.037 -0.037 0.000 0.620 114 A CB -0.780 18.204 19.000 -0.026 0.000 0.819 114 A HN 0.497 nan 8.150 nan 0.000 0.442 115 L N -0.141 121.007 121.223 -0.125 0.000 2.012 115 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 115 L C 2.905 179.602 176.870 -0.290 0.000 1.073 115 L CA 2.117 56.811 54.840 -0.244 0.000 0.748 115 L CB -1.282 40.489 42.059 -0.479 0.000 0.891 115 L HN 0.410 nan 8.230 nan 0.000 0.431 116 A N -1.027 121.638 122.820 -0.260 0.000 1.933 116 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 116 A C 2.412 180.024 177.584 0.047 0.000 1.175 116 A CA 1.708 53.693 52.037 -0.086 0.000 0.628 116 A CB -0.878 18.082 19.000 -0.067 0.000 0.814 116 A HN 0.465 nan 8.150 nan 0.000 0.444 117 A N -0.943 121.889 122.820 0.020 0.000 2.019 117 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 117 A C 2.197 179.823 177.584 0.069 0.000 1.164 117 A CA 2.141 54.204 52.037 0.043 0.000 0.644 117 A CB -1.131 17.885 19.000 0.027 0.000 0.805 117 A HN 0.441 nan 8.150 nan 0.000 0.449 118 T N 0.235 114.852 114.554 0.104 0.000 2.788 118 T HA 0.002 4.352 4.350 -0.000 0.000 0.268 118 T C 1.949 176.730 174.700 0.135 0.000 1.044 118 T CA 1.321 63.500 62.100 0.131 0.000 1.139 118 T CB -0.290 68.746 68.868 0.281 0.000 0.867 118 T HN 0.583 nan 8.240 nan 0.000 0.454 119 A N 1.002 123.945 122.820 0.205 0.000 2.235 119 A HA 0.057 4.377 4.320 -0.000 0.000 0.208 119 A C 0.918 178.547 177.584 0.075 0.000 1.172 119 A CA 0.221 52.335 52.037 0.129 0.000 0.786 119 A CB -0.091 19.025 19.000 0.193 0.000 0.804 119 A HN 0.315 nan 8.150 nan 0.000 0.479 120 D N -0.064 120.382 120.400 0.077 0.000 2.427 120 D HA 0.536 5.176 4.640 -0.000 0.000 0.226 120 D C 1.079 177.432 176.300 0.087 0.000 1.076 120 D CA 0.355 54.397 54.000 0.070 0.000 0.849 120 D CB 1.387 42.226 40.800 0.065 0.000 1.052 120 D HN 0.059 nan 8.370 nan 0.000 0.515 121 A N 4.130 127.014 122.820 0.107 0.000 1.978 121 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 121 A C 1.656 179.363 177.584 0.205 0.000 1.170 121 A CA 1.273 53.426 52.037 0.193 0.000 0.636 121 A CB -0.028 19.086 19.000 0.190 0.000 0.810 121 A HN 0.581 nan 8.150 nan 0.000 0.448 122 D N -0.296 120.176 120.400 0.120 0.000 2.149 122 D HA -0.058 4.581 4.640 -0.000 0.000 0.201 122 D C 1.991 178.354 176.300 0.106 0.000 0.972 122 D CA 0.751 54.808 54.000 0.094 0.000 0.835 122 D CB -0.190 40.644 40.800 0.057 0.000 0.966 122 D HN 0.433 nan 8.370 nan 0.000 0.476 123 L N 0.725 122.007 121.223 0.099 0.000 1.994 123 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 123 L C 2.586 179.532 176.870 0.128 0.000 1.071 123 L CA 0.752 55.647 54.840 0.091 0.000 0.745 123 L CB -0.225 41.877 42.059 0.072 0.000 0.892 123 L HN -0.085 nan 8.230 nan 0.000 0.431 124 V N 0.014 120.014 119.914 0.144 0.000 2.324 124 V HA -0.347 3.773 4.120 -0.000 0.000 0.250 124 V C 2.659 178.957 176.094 0.340 0.000 1.060 124 V CA 1.959 64.358 62.300 0.164 0.000 1.042 124 V CB -0.991 30.829 31.823 -0.004 0.000 0.650 124 V HN 0.540 nan 8.190 nan 0.000 0.450 125 A N -0.651 122.400 122.820 0.385 0.000 1.968 125 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 125 A C 1.984 179.674 177.584 0.176 0.000 1.169 125 A CA 1.682 53.920 52.037 0.334 0.000 0.638 125 A CB -0.485 18.599 19.000 0.141 0.000 0.812 125 A HN 0.522 nan 8.150 nan 0.000 0.446 126 D N -0.591 119.889 120.400 0.134 0.000 2.144 126 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 126 D C 2.020 178.361 176.300 0.069 0.000 0.978 126 D CA 0.837 54.884 54.000 0.079 0.000 0.833 126 D CB -0.293 40.545 40.800 0.063 0.000 0.961 126 D HN 0.441 nan 8.370 nan 0.000 0.470 127 R N -0.440 120.121 120.500 0.102 0.000 2.193 127 R HA -0.105 4.235 4.340 -0.000 0.000 0.229 127 R C 1.184 177.463 176.300 -0.036 0.000 1.110 127 R CA 1.409 57.545 56.100 0.060 0.000 0.988 127 R CB 0.117 30.504 30.300 0.144 0.000 0.871 127 R HN 0.319 nan 8.270 nan 0.000 0.458 128 G N -1.262 107.539 108.800 0.002 0.000 2.336 128 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.194 128 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.194 128 G C -0.519 174.358 174.900 -0.038 0.000 0.999 128 G CA -0.062 45.001 45.100 -0.061 0.000 0.669 128 G HN 0.490 nan 8.290 nan 0.000 0.482 129 H N 1.967 121.100 119.070 0.106 0.000 3.001 129 H HA 0.420 4.976 4.556 -0.000 0.000 0.334 129 H C 0.097 175.604 175.328 0.299 0.000 1.034 129 H CA 0.645 56.778 56.048 0.143 0.000 1.420 129 H CB 0.647 30.439 29.762 0.050 0.000 1.405 129 H HN 0.110 nan 8.280 nan 0.000 0.593 130 E N 4.137 124.540 120.200 0.339 0.000 2.146 130 E HA 0.285 4.635 4.350 -0.000 0.000 0.282 130 E C -0.700 176.131 176.600 0.385 0.000 0.989 130 E CA -0.394 56.158 56.400 0.254 0.000 0.799 130 E CB 0.916 30.679 29.700 0.105 0.000 1.088 130 E HN 0.553 nan 8.360 nan 0.000 0.397 131 F N -0.591 119.370 119.950 0.018 0.000 2.744 131 F HA 0.389 4.916 4.527 -0.000 0.000 0.311 131 F C -1.006 174.794 175.800 0.001 0.000 1.144 131 F CA -1.128 56.874 58.000 0.003 0.000 0.938 131 F CB 1.454 40.445 39.000 -0.015 0.000 1.292 131 F HN -0.012 nan 8.300 nan 0.000 0.444 132 D N 2.575 122.984 120.400 0.016 0.000 2.462 132 D HA 0.430 5.070 4.640 -0.000 0.000 0.249 132 D C -1.015 175.302 176.300 0.028 0.000 1.117 132 D CA -0.004 53.955 54.000 -0.069 0.000 0.900 132 D CB 1.277 42.066 40.800 -0.019 0.000 1.039 132 D HN 0.784 nan 8.370 nan 0.000 0.516 133 R N 1.936 122.448 120.500 0.021 0.000 2.709 133 R HA 0.147 4.487 4.340 -0.000 0.000 0.270 133 R C -0.772 175.599 176.300 0.117 0.000 1.038 133 R CA -0.425 55.750 56.100 0.125 0.000 0.872 133 R CB 1.163 31.617 30.300 0.257 0.000 1.259 133 R HN 0.002 nan 8.270 nan 0.000 0.473 134 D N 0.625 121.085 120.400 0.099 0.000 2.615 134 D HA 0.058 4.698 4.640 -0.000 0.000 0.259 134 D C -0.391 175.968 176.300 0.098 0.000 0.999 134 D CA 0.661 54.711 54.000 0.084 0.000 0.938 134 D CB 0.348 41.179 40.800 0.052 0.000 1.121 134 D HN 0.432 nan 8.370 nan 0.000 0.487 135 E N 0.548 120.798 120.200 0.084 0.000 2.373 135 E HA 0.435 4.785 4.350 -0.000 0.000 0.263 135 E C -0.605 176.022 176.600 0.044 0.000 1.073 135 E CA -0.155 56.280 56.400 0.059 0.000 0.894 135 E CB 2.164 31.906 29.700 0.071 0.000 1.008 135 E HN -0.241 nan 8.360 nan 0.000 0.420 136 V N 2.930 122.846 119.914 0.003 0.000 2.971 136 V HA 0.214 4.334 4.120 -0.000 0.000 0.281 136 V C -2.450 173.614 176.094 -0.050 0.000 1.470 136 V CA -1.480 60.797 62.300 -0.040 0.000 0.966 136 V CB 2.357 34.153 31.823 -0.045 0.000 1.156 136 V HN 0.624 nan 8.190 nan 0.000 0.441 137 P HA 0.196 nan 4.420 nan 0.000 0.271 137 P C -0.600 176.678 177.300 -0.037 0.000 1.244 137 P CA 0.051 63.149 63.100 -0.003 0.000 0.793 137 P CB 0.812 32.643 31.700 0.219 0.000 0.984 138 V N 1.321 121.203 119.914 -0.053 0.000 2.432 138 V HA 0.113 4.233 4.120 -0.000 0.000 0.271 138 V C 0.655 176.746 176.094 -0.004 0.000 1.046 138 V CA -0.411 61.837 62.300 -0.086 0.000 0.945 138 V CB 1.027 32.736 31.823 -0.190 0.000 0.992 138 V HN 0.225 nan 8.190 nan 0.000 0.471 139 V N 6.284 126.228 119.914 0.050 0.000 2.439 139 V HA 0.549 4.669 4.120 -0.000 0.000 0.282 139 V C 0.032 176.197 176.094 0.118 0.000 1.039 139 V CA -0.268 62.080 62.300 0.078 0.000 0.913 139 V CB 1.779 33.627 31.823 0.041 0.000 0.983 139 V HN 0.648 nan 8.190 nan 0.000 0.460 140 V N 2.969 122.917 119.914 0.057 0.000 2.962 140 V HA 0.525 4.645 4.120 -0.000 0.000 0.313 140 V C 0.159 176.302 176.094 0.081 0.000 1.099 140 V CA -0.791 61.545 62.300 0.059 0.000 0.971 140 V CB 2.506 34.276 31.823 -0.090 0.000 1.028 140 V HN 0.964 nan 8.190 nan 0.000 0.430 141 S N 0.501 116.265 115.700 0.106 0.000 2.572 141 S HA 0.061 4.531 4.470 -0.000 0.000 0.279 141 S C 0.592 175.276 174.600 0.140 0.000 1.341 141 S CA -0.246 58.015 58.200 0.102 0.000 1.043 141 S CB 0.487 63.742 63.200 0.091 0.000 0.887 141 S HN 0.720 nan 8.310 nan 0.000 0.516 142 D N 1.011 121.481 120.400 0.117 0.000 2.354 142 D HA -0.081 4.559 4.640 -0.000 0.000 0.216 142 D C 0.541 176.926 176.300 0.140 0.000 0.970 142 D CA 0.895 54.974 54.000 0.132 0.000 0.905 142 D CB -0.356 40.499 40.800 0.092 0.000 0.903 142 D HN 0.616 nan 8.370 nan 0.000 0.508 143 D N -0.595 119.883 120.400 0.130 0.000 2.378 143 D HA -0.084 4.556 4.640 -0.000 0.000 0.227 143 D C 1.403 177.784 176.300 0.135 0.000 1.012 143 D CA -0.027 54.036 54.000 0.104 0.000 0.905 143 D CB -0.319 40.530 40.800 0.081 0.000 0.895 143 D HN 0.245 nan 8.370 nan 0.000 0.532 144 F N 1.553 121.524 119.950 0.035 0.000 2.234 144 F HA -0.009 4.518 4.527 -0.000 0.000 0.296 144 F C 1.818 177.623 175.800 0.009 0.000 1.089 144 F CA 0.951 58.969 58.000 0.029 0.000 1.343 144 F CB 0.187 39.221 39.000 0.057 0.000 1.040 144 F HN -0.129 nan 8.300 nan 0.000 0.498 145 E N -0.249 119.968 120.200 0.028 0.000 2.409 145 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 145 E C 0.935 177.460 176.600 -0.125 0.000 1.024 145 E CA 0.833 57.190 56.400 -0.073 0.000 0.861 145 E CB -0.160 29.564 29.700 0.040 0.000 0.788 145 E HN 0.506 nan 8.360 nan 0.000 0.521 146 D N 0.103 120.439 120.400 -0.107 0.000 2.367 146 D HA 0.067 4.707 4.640 -0.000 0.000 0.207 146 D C 0.718 176.939 176.300 -0.132 0.000 1.034 146 D CA 0.097 54.042 54.000 -0.091 0.000 0.861 146 D CB 0.433 41.208 40.800 -0.041 0.000 0.943 146 D HN 0.112 nan 8.370 nan 0.000 0.515 147 L N 0.520 121.612 121.223 -0.218 0.000 2.482 147 L HA -0.013 4.327 4.340 -0.000 0.000 0.273 147 L C 1.462 178.208 176.870 -0.207 0.000 1.228 147 L CA -0.146 54.560 54.840 -0.223 0.000 0.827 147 L CB 1.129 42.982 42.059 -0.342 0.000 1.099 147 L HN -0.189 nan 8.230 nan 0.000 0.494 148 V N -1.003 118.820 119.914 -0.153 0.000 3.102 148 V HA 0.089 4.209 4.120 -0.000 0.000 0.225 148 V C 0.328 176.353 176.094 -0.116 0.000 1.301 148 V CA 0.050 62.274 62.300 -0.126 0.000 1.308 148 V CB 0.229 32.001 31.823 -0.086 0.000 1.129 148 V HN 0.575 nan 8.190 nan 0.000 0.502 149 K N 1.582 121.926 120.400 -0.093 0.000 2.412 149 K HA 0.221 4.541 4.320 -0.000 0.000 0.281 149 K C 1.133 177.680 176.600 -0.087 0.000 1.027 149 K CA 0.229 56.471 56.287 -0.076 0.000 0.989 149 K CB 0.961 33.429 32.500 -0.054 0.000 0.935 149 K HN 0.223 nan 8.250 nan 0.000 0.475 150 T N 2.458 116.966 114.554 -0.076 0.000 2.746 150 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 150 T C 1.622 176.295 174.700 -0.045 0.000 1.039 150 T CA 1.297 63.353 62.100 -0.073 0.000 1.142 150 T CB 0.109 68.946 68.868 -0.052 0.000 0.866 150 T HN 0.453 nan 8.240 nan 0.000 0.444 151 Q N 0.869 120.648 119.800 -0.033 0.000 2.181 151 Q HA -0.135 4.205 4.340 -0.000 0.000 0.205 151 Q C 2.208 178.194 176.000 -0.023 0.000 0.980 151 Q CA 1.166 56.956 55.803 -0.023 0.000 0.862 151 Q CB -0.262 28.463 28.738 -0.023 0.000 0.905 151 Q HN 0.669 nan 8.270 nan 0.000 0.429 152 E N 0.144 120.325 120.200 -0.032 0.000 2.110 152 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 152 E C 2.055 178.658 176.600 0.005 0.000 0.988 152 E CA 1.076 57.464 56.400 -0.021 0.000 0.804 152 E CB 0.126 29.803 29.700 -0.039 0.000 0.745 152 E HN 0.119 nan 8.360 nan 0.000 0.458 153 V N 0.742 120.652 119.914 -0.007 0.000 2.809 153 V HA -0.172 3.948 4.120 -0.000 0.000 0.256 153 V C 2.196 178.348 176.094 0.098 0.000 1.080 153 V CA 0.876 63.213 62.300 0.062 0.000 1.102 153 V CB -0.170 31.634 31.823 -0.032 0.000 0.705 153 V HN 0.112 nan 8.190 nan 0.000 0.475 154 V N -0.202 119.740 119.914 0.047 0.000 2.244 154 V HA -0.219 3.901 4.120 -0.000 0.000 0.244 154 V C 2.570 178.643 176.094 -0.035 0.000 1.042 154 V CA 2.320 64.634 62.300 0.023 0.000 1.006 154 V CB -0.769 31.032 31.823 -0.036 0.000 0.641 154 V HN 0.546 nan 8.190 nan 0.000 0.446 155 S N 0.162 115.843 115.700 -0.032 0.000 2.387 155 S HA -0.222 4.248 4.470 -0.000 0.000 0.230 155 S C 1.874 176.480 174.600 0.011 0.000 1.035 155 S CA 1.964 60.147 58.200 -0.029 0.000 1.014 155 S CB -0.471 62.721 63.200 -0.012 0.000 0.836 155 S HN 0.438 nan 8.310 nan 0.000 0.466 156 L N 1.700 122.956 121.223 0.055 0.000 2.056 156 L HA 0.051 4.391 4.340 -0.000 0.000 0.207 156 L C 1.862 178.777 176.870 0.076 0.000 1.078 156 L CA 1.639 56.531 54.840 0.086 0.000 0.749 156 L CB -0.633 41.519 42.059 0.155 0.000 0.901 156 L HN 0.289 nan 8.230 nan 0.000 0.433 157 L N -0.826 120.463 121.223 0.110 0.000 2.201 157 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 157 L C 2.368 179.302 176.870 0.106 0.000 1.105 157 L CA 1.013 55.933 54.840 0.132 0.000 0.775 157 L CB -0.560 41.647 42.059 0.248 0.000 0.913 157 L HN 0.381 nan 8.230 nan 0.000 0.440 158 E N 0.425 120.650 120.200 0.042 0.000 2.158 158 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 158 E C 2.221 178.834 176.600 0.022 0.000 0.982 158 E CA 0.886 57.295 56.400 0.015 0.000 0.823 158 E CB -0.060 29.586 29.700 -0.091 0.000 0.766 158 E HN 0.448 nan 8.360 nan 0.000 0.468 159 A N 0.867 123.697 122.820 0.017 0.000 2.209 159 A HA -0.019 4.301 4.320 -0.000 0.000 0.212 159 A C 1.801 179.386 177.584 0.002 0.000 1.158 159 A CA 0.657 52.705 52.037 0.020 0.000 0.742 159 A CB -0.147 18.872 19.000 0.032 0.000 0.790 159 A HN 0.132 nan 8.150 nan 0.000 0.472 160 L N -1.110 120.104 121.223 -0.016 0.000 2.808 160 L HA 0.135 4.475 4.340 -0.000 0.000 0.246 160 L C -0.371 176.482 176.870 -0.028 0.000 1.153 160 L CA -0.039 54.751 54.840 -0.083 0.000 0.956 160 L CB -0.127 41.842 42.059 -0.152 0.000 1.270 160 L HN 0.288 nan 8.230 nan 0.000 0.528 161 D N 0.155 120.573 120.400 0.029 0.000 2.837 161 D HA -0.176 4.464 4.640 -0.000 0.000 0.230 161 D C 0.848 177.212 176.300 0.107 0.000 1.152 161 D CA 0.679 54.717 54.000 0.064 0.000 0.736 161 D CB -1.113 39.715 40.800 0.047 0.000 1.084 161 D HN 0.191 nan 8.370 nan 0.000 0.429 162 V N -0.476 119.501 119.914 0.105 0.000 3.432 162 V HA -0.012 4.108 4.120 -0.000 0.000 0.298 162 V C 1.605 177.774 176.094 0.126 0.000 1.464 162 V CA 0.442 62.807 62.300 0.107 0.000 1.046 162 V CB 0.400 32.223 31.823 -0.000 0.000 0.887 162 V HN 0.302 nan 8.190 nan 0.000 0.441 163 H N 0.787 119.894 119.070 0.063 0.000 2.502 163 H HA 0.122 4.678 4.556 -0.000 0.000 0.283 163 H C 2.029 177.400 175.328 0.073 0.000 1.015 163 H CA 1.493 57.584 56.048 0.071 0.000 1.298 163 H CB 0.287 30.086 29.762 0.062 0.000 1.411 163 H HN 0.410 nan 8.280 nan 0.000 0.556 164 A N 0.222 123.065 122.820 0.039 0.000 2.024 164 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 164 A C 2.083 179.644 177.584 -0.038 0.000 1.164 164 A CA 1.858 53.892 52.037 -0.006 0.000 0.643 164 A CB -0.517 18.520 19.000 0.062 0.000 0.806 164 A HN 0.587 nan 8.150 nan 0.000 0.451 165 D N -0.194 120.208 120.400 0.003 0.000 2.178 165 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 165 D C 1.641 177.920 176.300 -0.036 0.000 0.974 165 D CA 0.970 54.990 54.000 0.034 0.000 0.841 165 D CB -0.183 40.667 40.800 0.083 0.000 0.953 165 D HN 0.505 nan 8.370 nan 0.000 0.478 166 I N 0.300 120.785 120.570 -0.140 0.000 2.546 166 I HA -0.135 4.035 4.170 -0.000 0.000 0.255 166 I C 1.242 177.254 176.117 -0.174 0.000 1.163 166 I CA 0.718 61.923 61.300 -0.158 0.000 1.457 166 I CB -0.093 37.786 38.000 -0.201 0.000 1.092 166 I HN -0.022 nan 8.210 nan 0.000 0.434 167 D N 0.532 120.799 120.400 -0.223 0.000 2.277 167 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 167 D C 2.135 178.405 176.300 -0.050 0.000 0.962 167 D CA 0.545 54.477 54.000 -0.114 0.000 0.865 167 D CB -0.009 40.740 40.800 -0.085 0.000 0.939 167 D HN 0.308 nan 8.370 nan 0.000 0.510 168 R N 0.966 121.439 120.500 -0.044 0.000 2.062 168 R HA 0.004 4.344 4.340 -0.000 0.000 0.229 168 R C 1.956 178.244 176.300 -0.020 0.000 1.128 168 R CA 1.169 57.256 56.100 -0.021 0.000 0.960 168 R CB -0.020 30.274 30.300 -0.010 0.000 0.855 168 R HN 0.004 nan 8.270 nan 0.000 0.432 169 A N 0.275 123.083 122.820 -0.020 0.000 2.209 169 A HA -0.091 4.229 4.320 -0.000 0.000 0.212 169 A C 0.748 178.327 177.584 -0.007 0.000 1.158 169 A CA 0.849 52.880 52.037 -0.010 0.000 0.742 169 A CB -0.206 18.795 19.000 0.002 0.000 0.790 169 A HN 0.410 nan 8.150 nan 0.000 0.472 170 D N 0.786 121.178 120.400 -0.014 0.000 3.032 170 D HA 0.192 4.832 4.640 -0.000 0.000 0.241 170 D C -0.436 175.864 176.300 -0.000 0.000 1.196 170 D CA 0.262 54.258 54.000 -0.007 0.000 0.927 170 D CB -0.292 40.504 40.800 -0.007 0.000 1.129 170 D HN 0.459 nan 8.370 nan 0.000 0.458 171 E N 0.207 120.409 120.200 0.003 0.000 2.349 171 E HA 0.141 4.491 4.350 -0.000 0.000 0.290 171 E C -0.914 175.701 176.600 0.025 0.000 0.901 171 E CA -0.672 55.736 56.400 0.013 0.000 0.800 171 E CB 1.394 31.101 29.700 0.012 0.000 1.303 171 E HN 0.202 nan 8.360 nan 0.000 0.397 172 T N 0.258 114.836 114.554 0.040 0.000 2.845 172 T HA 0.369 4.719 4.350 -0.000 0.000 0.288 172 T C 0.000 174.771 174.700 0.117 0.000 0.980 172 T CA -0.835 61.315 62.100 0.083 0.000 1.071 172 T CB 1.781 70.706 68.868 0.094 0.000 0.941 172 T HN 0.252 nan 8.240 nan 0.000 0.487 173 K N 3.016 123.482 120.400 0.109 0.000 2.183 173 K HA 0.419 4.739 4.320 -0.000 0.000 0.274 173 K C -0.749 175.895 176.600 0.072 0.000 1.009 173 K CA -0.835 55.496 56.287 0.073 0.000 0.888 173 K CB 0.709 33.231 32.500 0.036 0.000 1.078 173 K HN 0.682 nan 8.250 nan 0.000 0.459 174 I N 5.565 126.142 120.570 0.013 0.000 2.281 174 I HA 0.099 4.269 4.170 -0.000 0.000 0.293 174 I C 0.189 176.247 176.117 -0.097 0.000 1.085 174 I CA -0.501 60.728 61.300 -0.119 0.000 1.257 174 I CB 0.811 38.722 38.000 -0.147 0.000 1.430 174 I HN 0.549 nan 8.210 nan 0.000 0.489 175 K N 4.054 124.394 120.400 -0.099 0.000 2.455 175 K HA 0.233 4.553 4.320 -0.000 0.000 0.269 175 K C 0.262 176.821 176.600 -0.069 0.000 0.972 175 K CA -0.139 56.107 56.287 -0.067 0.000 0.938 175 K CB 0.416 32.880 32.500 -0.060 0.000 0.931 175 K HN 0.674 nan 8.250 nan 0.000 0.507 176 A N 1.092 123.883 122.820 -0.047 0.000 2.306 176 A HA 0.690 5.010 4.320 -0.000 0.000 0.314 176 A C 0.257 177.817 177.584 -0.041 0.000 1.164 176 A CA 0.262 52.274 52.037 -0.041 0.000 0.822 176 A CB 0.643 19.625 19.000 -0.029 0.000 1.130 176 A HN 0.802 nan 8.150 nan 0.000 0.496 177 G N 0.480 109.256 108.800 -0.040 0.000 2.612 177 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.686 177 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.686 177 G C 0.103 174.978 174.900 -0.043 0.000 1.274 177 G CA -0.048 45.030 45.100 -0.037 0.000 0.849 177 G HN 0.786 nan 8.290 nan 0.000 0.595 178 Q N 0.031 119.808 119.800 -0.038 0.000 2.541 178 Q HA 0.030 4.370 4.340 -0.000 0.000 0.215 178 Q C 2.530 178.504 176.000 -0.043 0.000 0.977 178 Q CA 1.009 56.789 55.803 -0.039 0.000 0.934 178 Q CB -0.126 28.593 28.738 -0.032 0.000 0.988 178 Q HN 0.962 nan 8.270 nan 0.000 0.521 179 G N 0.657 109.430 108.800 -0.045 0.000 2.462 179 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 179 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 179 G C 1.394 176.265 174.900 -0.048 0.000 1.121 179 G CA 0.987 46.060 45.100 -0.044 0.000 0.758 179 G HN 0.391 nan 8.290 nan 0.000 0.559 180 S N 1.092 116.755 115.700 -0.063 0.000 2.372 180 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 180 S C 2.633 177.202 174.600 -0.052 0.000 1.044 180 S CA 1.932 60.084 58.200 -0.079 0.000 1.050 180 S CB -0.491 62.653 63.200 -0.095 0.000 0.901 180 S HN 0.622 nan 8.310 nan 0.000 0.447 181 A N 0.933 123.728 122.820 -0.042 0.000 2.121 181 A HA 0.098 4.418 4.320 -0.000 0.000 0.218 181 A C 2.002 179.572 177.584 -0.023 0.000 1.154 181 A CA 0.749 52.768 52.037 -0.029 0.000 0.679 181 A CB -0.303 18.681 19.000 -0.027 0.000 0.795 181 A HN 0.672 nan 8.150 nan 0.000 0.458 182 R N -1.327 119.157 120.500 -0.027 0.000 2.468 182 R HA 0.301 4.641 4.340 -0.000 0.000 0.280 182 R C 0.885 177.178 176.300 -0.013 0.000 0.963 182 R CA 0.433 56.520 56.100 -0.023 0.000 1.083 182 R CB 0.154 30.434 30.300 -0.034 0.000 1.200 182 R HN 0.568 nan 8.270 nan 0.000 0.541 183 G N 2.170 110.967 108.800 -0.006 0.000 2.132 183 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.228 183 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.228 183 G C 0.291 175.205 174.900 0.022 0.000 1.000 183 G CA -0.304 44.803 45.100 0.013 0.000 0.693 183 G HN 0.362 nan 8.290 nan 0.000 0.515 184 R N -0.280 120.220 120.500 0.000 0.000 2.816 184 R HA 0.321 4.661 4.340 -0.000 0.000 0.382 184 R C 1.581 177.862 176.300 -0.032 0.000 1.140 184 R CA -0.008 56.095 56.100 0.004 0.000 1.050 184 R CB 0.458 30.752 30.300 -0.010 0.000 1.396 184 R HN 0.305 nan 8.270 nan 0.000 0.583 185 K N 0.570 120.926 120.400 -0.073 0.000 2.057 185 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 185 K C -0.196 176.182 176.600 -0.369 0.000 1.049 185 K CA 1.468 57.583 56.287 -0.288 0.000 0.931 185 K CB 0.164 32.373 32.500 -0.485 0.000 0.714 185 K HN 0.089 nan 8.250 nan 0.000 0.440 186 Y N -0.401 119.895 120.300 -0.006 0.000 2.568 186 Y HA 0.403 4.953 4.550 -0.000 0.000 0.327 186 Y C 0.013 175.910 175.900 -0.005 0.000 1.163 186 Y CA -1.075 57.022 58.100 -0.005 0.000 1.219 186 Y CB 1.381 39.839 38.460 -0.003 0.000 1.308 186 Y HN 0.032 nan 8.280 nan 0.000 0.503 187 R N 0.404 121.013 120.500 0.181 0.000 2.712 187 R HA 0.786 5.126 4.340 -0.000 0.000 0.272 187 R C -1.882 174.463 176.300 0.075 0.000 1.032 187 R CA -1.119 55.036 56.100 0.092 0.000 0.874 187 R CB 1.948 32.278 30.300 0.050 0.000 1.256 187 R HN 0.860 nan 8.270 nan 0.000 0.468 188 R N 0.253 120.778 120.500 0.043 0.000 2.716 188 R HA 0.557 4.897 4.340 -0.000 0.000 0.271 188 R C -2.920 173.386 176.300 0.010 0.000 1.028 188 R CA -1.974 54.142 56.100 0.027 0.000 0.883 188 R CB 1.203 31.517 30.300 0.023 0.000 1.250 188 R HN 0.495 nan 8.270 nan 0.000 0.465 189 P HA 0.085 nan 4.420 nan 0.000 0.267 189 P C -0.964 176.329 177.300 -0.013 0.000 1.200 189 P CA -0.055 63.032 63.100 -0.022 0.000 0.772 189 P CB 0.677 32.356 31.700 -0.035 0.000 0.855 190 A N 2.036 124.842 122.820 -0.022 0.000 2.276 190 A HA 0.490 4.810 4.320 -0.000 0.000 0.300 190 A C 0.921 178.525 177.584 0.034 0.000 1.235 190 A CA 0.025 52.068 52.037 0.011 0.000 0.867 190 A CB -0.075 18.935 19.000 0.017 0.000 1.137 190 A HN 0.581 nan 8.150 nan 0.000 0.527 191 S N 3.669 119.409 115.700 0.068 0.000 3.997 191 S HA 0.555 5.025 4.470 -0.000 0.000 0.204 191 S C 0.463 175.111 174.600 0.081 0.000 1.001 191 S CA -0.434 57.837 58.200 0.119 0.000 1.662 191 S CB -0.568 62.673 63.200 0.069 0.000 0.765 191 S HN 0.564 nan 8.310 nan 0.000 0.681 192 I N 2.061 122.605 120.570 -0.043 0.000 2.634 192 I HA 0.254 4.424 4.170 -0.000 0.000 0.284 192 I C -0.471 175.457 176.117 -0.315 0.000 1.124 192 I CA -0.349 60.772 61.300 -0.300 0.000 1.417 192 I CB 0.670 38.352 38.000 -0.529 0.000 1.396 192 I HN 0.416 nan 8.210 nan 0.000 0.571 193 L N 7.495 128.456 121.223 -0.436 0.000 2.296 193 L HA 0.515 4.855 4.340 -0.000 0.000 0.286 193 L C -1.298 175.272 176.870 -0.500 0.000 1.023 193 L CA 0.158 54.819 54.840 -0.298 0.000 0.812 193 L CB 0.837 42.757 42.059 -0.232 0.000 1.223 193 L HN 0.223 nan 8.230 nan 0.000 0.421 194 F N 5.068 124.942 119.950 -0.125 0.000 2.388 194 F HA 0.557 5.084 4.527 -0.000 0.000 0.358 194 F C -0.095 175.625 175.800 -0.133 0.000 1.122 194 F CA -0.711 57.216 58.000 -0.122 0.000 1.056 194 F CB 1.706 40.736 39.000 0.050 0.000 1.155 194 F HN 0.138 nan 8.300 nan 0.000 0.461 195 V N 3.055 122.891 119.914 -0.131 0.000 2.370 195 V HA 0.565 4.685 4.120 -0.000 0.000 0.283 195 V C 0.115 176.235 176.094 0.043 0.000 1.023 195 V CA -0.599 61.631 62.300 -0.117 0.000 0.857 195 V CB 1.334 32.935 31.823 -0.369 0.000 0.985 195 V HN 0.905 nan 8.190 nan 0.000 0.443 196 T N 0.846 115.467 114.554 0.111 0.000 2.768 196 T HA 0.503 4.853 4.350 -0.000 0.000 0.268 196 T C 0.791 175.563 174.700 0.120 0.000 0.969 196 T CA 0.162 62.354 62.100 0.154 0.000 1.008 196 T CB 1.904 70.877 68.868 0.175 0.000 1.371 196 T HN 0.446 nan 8.240 nan 0.000 0.587 197 S N -0.979 114.787 115.700 0.110 0.000 2.748 197 S HA 0.105 4.575 4.470 -0.000 0.000 0.241 197 S C 1.183 175.822 174.600 0.064 0.000 1.064 197 S CA 0.375 58.628 58.200 0.088 0.000 0.892 197 S CB -0.510 62.742 63.200 0.087 0.000 0.810 197 S HN 0.659 nan 8.310 nan 0.000 0.555 198 D N 1.451 121.885 120.400 0.057 0.000 2.085 198 D HA 0.165 4.805 4.640 -0.000 0.000 0.199 198 D C 0.325 176.644 176.300 0.032 0.000 0.981 198 D CA 1.117 55.140 54.000 0.039 0.000 0.834 198 D CB 0.038 40.857 40.800 0.031 0.000 0.992 198 D HN 0.568 nan 8.370 nan 0.000 0.457 199 E N -0.822 119.397 120.200 0.031 0.000 2.390 199 E HA 0.383 4.733 4.350 -0.000 0.000 0.277 199 E C -2.709 173.907 176.600 0.026 0.000 0.939 199 E CA -1.893 54.520 56.400 0.021 0.000 0.769 199 E CB 2.706 32.408 29.700 0.004 0.000 1.251 199 E HN -0.186 nan 8.360 nan 0.000 0.450 200 P HA -0.042 nan 4.420 nan 0.000 0.268 200 P C -0.540 176.758 177.300 -0.003 0.000 1.205 200 P CA -0.018 63.099 63.100 0.028 0.000 0.771 200 P CB 0.584 32.297 31.700 0.021 0.000 0.858 201 S N 1.848 117.547 115.700 -0.002 0.000 2.507 201 S HA 0.020 4.490 4.470 -0.000 0.000 0.299 201 S C 1.455 175.980 174.600 -0.125 0.000 1.214 201 S CA 0.216 58.353 58.200 -0.105 0.000 1.137 201 S CB -0.764 62.349 63.200 -0.146 0.000 1.009 201 S HN 0.573 nan 8.310 nan 0.000 0.512 202 T N 3.123 117.604 114.554 -0.122 0.000 2.962 202 T HA 0.004 4.354 4.350 -0.000 0.000 0.270 202 T C 1.850 176.470 174.700 -0.133 0.000 1.088 202 T CA 0.810 62.849 62.100 -0.102 0.000 1.127 202 T CB -0.331 68.488 68.868 -0.083 0.000 0.883 202 T HN 0.658 nan 8.240 nan 0.000 0.493 203 A N 1.323 124.024 122.820 -0.198 0.000 1.968 203 A HA 0.563 4.883 4.320 -0.000 0.000 0.217 203 A C 2.645 180.086 177.584 -0.239 0.000 1.169 203 A CA 1.272 53.177 52.037 -0.220 0.000 0.638 203 A CB -0.980 17.843 19.000 -0.294 0.000 0.812 203 A HN 0.686 nan 8.150 nan 0.000 0.446 204 A N 0.567 123.193 122.820 -0.323 0.000 1.956 204 A HA 0.039 4.359 4.320 -0.000 0.000 0.212 204 A C 2.113 179.563 177.584 -0.224 0.000 1.188 204 A CA 0.955 52.732 52.037 -0.433 0.000 0.675 204 A CB -0.455 17.937 19.000 -1.014 0.000 0.845 204 A HN 0.633 nan 8.150 nan 0.000 0.455 205 R N 0.267 120.687 120.500 -0.134 0.000 2.178 205 R HA -0.254 4.086 4.340 -0.000 0.000 0.257 205 R C 1.430 177.722 176.300 -0.014 0.000 1.163 205 R CA 2.231 58.309 56.100 -0.037 0.000 0.981 205 R CB -0.805 29.478 30.300 -0.028 0.000 0.878 205 R HN 0.424 nan 8.270 nan 0.000 0.454 206 N N 0.111 118.791 118.700 -0.033 0.000 2.461 206 N HA 0.091 4.831 4.740 -0.000 0.000 0.188 206 N C -0.198 175.316 175.510 0.005 0.000 1.134 206 N CA 0.005 53.046 53.050 -0.014 0.000 0.878 206 N CB 0.104 38.576 38.487 -0.024 0.000 0.972 206 N HN 0.181 nan 8.380 nan 0.000 0.456 207 L N 1.165 122.399 121.223 0.019 0.000 2.499 207 L HA 0.136 4.476 4.340 -0.000 0.000 0.273 207 L C 0.577 177.487 176.870 0.065 0.000 1.195 207 L CA -0.736 54.139 54.840 0.059 0.000 0.882 207 L CB 0.369 42.494 42.059 0.109 0.000 1.133 207 L HN 0.097 nan 8.230 nan 0.000 0.483 208 A N 3.298 126.147 122.820 0.048 0.000 2.563 208 A HA 0.315 4.635 4.320 -0.000 0.000 0.256 208 A C 1.388 178.998 177.584 0.043 0.000 1.056 208 A CA 0.663 52.718 52.037 0.031 0.000 0.775 208 A CB -0.631 18.377 19.000 0.014 0.000 0.973 208 A HN 1.185 nan 8.150 nan 0.000 0.516 209 G N 1.241 110.065 108.800 0.040 0.000 2.184 209 G HA2 0.082 4.042 3.960 -0.000 0.000 0.264 209 G HA3 0.082 4.042 3.960 -0.000 0.000 0.264 209 G C 0.632 175.575 174.900 0.073 0.000 0.975 209 G CA 0.665 45.792 45.100 0.045 0.000 0.642 209 G HN 2.265 nan 8.290 nan 0.000 0.536 210 A N 0.009 122.897 122.820 0.112 0.000 2.388 210 A HA 0.583 4.902 4.320 -0.000 0.000 0.257 210 A C -0.068 177.605 177.584 0.148 0.000 1.095 210 A CA 0.150 52.298 52.037 0.186 0.000 0.791 210 A CB 0.497 19.710 19.000 0.354 0.000 1.029 210 A HN 0.253 nan 8.150 nan 0.000 0.489 211 D N 0.866 121.356 120.400 0.149 0.000 2.646 211 D HA 0.461 5.101 4.640 -0.000 0.000 0.245 211 D C -0.572 175.819 176.300 0.152 0.000 1.099 211 D CA -0.037 54.026 54.000 0.105 0.000 0.849 211 D CB 2.090 42.919 40.800 0.049 0.000 1.448 211 D HN 0.468 nan 8.370 nan 0.000 0.489 212 V N -0.998 118.989 119.914 0.122 0.000 2.630 212 V HA 1.003 5.122 4.120 -0.000 0.000 0.305 212 V C -0.396 175.740 176.094 0.070 0.000 1.046 212 V CA -0.524 61.856 62.300 0.134 0.000 0.934 212 V CB 1.366 33.249 31.823 0.100 0.000 1.003 212 V HN 0.703 nan 8.190 nan 0.000 0.451 213 A N 2.474 125.330 122.820 0.060 0.000 2.609 213 A HA 0.853 5.173 4.320 -0.000 0.000 0.291 213 A C -0.394 177.211 177.584 0.035 0.000 1.096 213 A CA -0.570 51.484 52.037 0.029 0.000 0.684 213 A CB 1.723 20.723 19.000 -0.001 0.000 1.282 213 A HN 0.928 nan 8.150 nan 0.000 0.412 214 T N 0.684 115.259 114.554 0.035 0.000 2.888 214 T HA 0.539 4.889 4.350 -0.000 0.000 0.284 214 T C 1.438 176.170 174.700 0.055 0.000 1.017 214 T CA 0.380 62.510 62.100 0.050 0.000 1.022 214 T CB 1.564 70.459 68.868 0.045 0.000 1.013 214 T HN 1.371 nan 8.240 nan 0.000 0.465 215 A N 1.999 124.868 122.820 0.082 0.000 2.024 215 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 215 A C 2.376 180.007 177.584 0.077 0.000 1.164 215 A CA 2.174 54.275 52.037 0.107 0.000 0.643 215 A CB -0.816 18.270 19.000 0.143 0.000 0.806 215 A HN 0.845 nan 8.150 nan 0.000 0.451 216 S N 0.192 115.927 115.700 0.058 0.000 2.428 216 S HA -0.114 4.356 4.470 -0.000 0.000 0.230 216 S C 1.223 175.844 174.600 0.034 0.000 1.014 216 S CA 1.146 59.372 58.200 0.043 0.000 0.957 216 S CB -0.272 62.949 63.200 0.036 0.000 0.784 216 S HN 0.832 nan 8.310 nan 0.000 0.499 217 E N 0.142 120.361 120.200 0.032 0.000 2.759 217 E HA 0.363 4.713 4.350 -0.000 0.000 0.220 217 E C -0.212 176.399 176.600 0.019 0.000 0.974 217 E CA -0.428 55.986 56.400 0.023 0.000 1.148 217 E CB 0.337 30.048 29.700 0.019 0.000 1.059 217 E HN 0.220 nan 8.360 nan 0.000 0.493 218 V N 3.363 123.291 119.914 0.023 0.000 2.458 218 V HA 0.018 4.138 4.120 -0.000 0.000 0.287 218 V C -0.334 175.764 176.094 0.008 0.000 1.009 218 V CA 0.034 62.341 62.300 0.011 0.000 1.091 218 V CB -0.568 31.258 31.823 0.006 0.000 0.960 218 V HN 0.507 nan 8.190 nan 0.000 0.476 219 N N 4.038 122.739 118.700 0.002 0.000 2.476 219 N HA 0.324 5.064 4.740 -0.000 0.000 0.287 219 N C 0.845 176.352 175.510 -0.005 0.000 1.262 219 N CA -0.013 53.037 53.050 -0.001 0.000 0.980 219 N CB 0.225 38.713 38.487 0.002 0.000 1.163 219 N HN 0.411 nan 8.380 nan 0.000 0.592 220 T N -0.634 113.916 114.554 -0.005 0.000 2.788 220 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 220 T C 1.163 175.861 174.700 -0.004 0.000 1.044 220 T CA 1.331 63.427 62.100 -0.007 0.000 1.139 220 T CB -0.347 68.517 68.868 -0.006 0.000 0.867 220 T HN 0.488 nan 8.240 nan 0.000 0.454 221 E N 1.319 121.518 120.200 -0.001 0.000 2.031 221 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 221 E C 2.122 178.723 176.600 0.000 0.000 0.994 221 E CA 1.578 57.980 56.400 0.002 0.000 0.800 221 E CB -0.205 29.498 29.700 0.004 0.000 0.752 221 E HN 0.692 nan 8.360 nan 0.000 0.447 222 D N 0.527 120.924 120.400 -0.005 0.000 2.219 222 D HA -0.153 4.487 4.640 -0.000 0.000 0.205 222 D C 1.778 178.062 176.300 -0.027 0.000 0.970 222 D CA 0.492 54.484 54.000 -0.014 0.000 0.851 222 D CB -0.255 40.534 40.800 -0.019 0.000 0.943 222 D HN 0.062 nan 8.370 nan 0.000 0.488 223 L N 0.204 121.413 121.223 -0.022 0.000 2.072 223 L HA 0.235 4.575 4.340 -0.000 0.000 0.205 223 L C 1.135 178.002 176.870 -0.005 0.000 1.079 223 L CA 0.948 55.776 54.840 -0.021 0.000 0.752 223 L CB -0.671 41.382 42.059 -0.011 0.000 0.906 223 L HN 0.183 nan 8.230 nan 0.000 0.436 224 A N 0.125 122.947 122.820 0.004 0.000 3.216 224 A HA 0.499 4.819 4.320 -0.000 0.000 0.321 224 A C -2.480 175.114 177.584 0.017 0.000 1.042 224 A CA -1.079 50.968 52.037 0.017 0.000 0.838 224 A CB -0.216 18.791 19.000 0.013 0.000 1.136 224 A HN -0.034 nan 8.150 nan 0.000 0.483 225 P HA 0.123 nan 4.420 nan 0.000 0.262 225 P C 1.077 178.384 177.300 0.012 0.000 1.182 225 P CA 2.046 65.157 63.100 0.017 0.000 0.761 225 P CB 0.740 32.454 31.700 0.023 0.000 0.795 226 G N 2.902 111.707 108.800 0.008 0.000 2.168 226 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.263 226 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.263 226 G C 0.869 175.772 174.900 0.005 0.000 0.977 226 G CA 0.424 45.526 45.100 0.005 0.000 0.659 226 G HN 1.053 nan 8.290 nan 0.000 0.533 227 G N -1.609 107.195 108.800 0.007 0.000 2.176 227 G HA2 0.193 4.153 3.960 -0.000 0.000 0.253 227 G HA3 0.193 4.153 3.960 -0.000 0.000 0.253 227 G C 0.692 175.598 174.900 0.010 0.000 0.979 227 G CA 1.188 46.292 45.100 0.007 0.000 0.641 227 G HN 2.312 nan 8.290 nan 0.000 0.530 228 A N 1.183 124.011 122.820 0.014 0.000 2.302 228 A HA 0.727 5.047 4.320 -0.000 0.000 0.295 228 A C -1.726 175.877 177.584 0.032 0.000 1.235 228 A CA -1.088 50.961 52.037 0.020 0.000 0.876 228 A CB 0.647 19.656 19.000 0.016 0.000 1.133 228 A HN 0.175 nan 8.150 nan 0.000 0.533 229 P HA 0.388 nan 4.420 nan 0.000 0.272 229 P C 0.663 177.995 177.300 0.053 0.000 1.230 229 P CA 1.137 64.257 63.100 0.033 0.000 0.788 229 P CB 0.758 32.472 31.700 0.024 0.000 0.949 230 G N 0.575 109.403 108.800 0.046 0.000 2.520 230 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.264 230 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.264 230 G C -0.180 174.743 174.900 0.038 0.000 1.140 230 G CA -0.624 44.504 45.100 0.047 0.000 1.012 230 G HN 0.667 nan 8.290 nan 0.000 0.511 231 R N 0.069 120.555 120.500 -0.022 0.000 2.357 231 R HA 0.529 4.869 4.340 -0.000 0.000 0.296 231 R C 0.651 176.653 176.300 -0.497 0.000 1.052 231 R CA -0.996 55.010 56.100 -0.157 0.000 0.988 231 R CB 0.441 30.704 30.300 -0.062 0.000 1.025 231 R HN 0.445 nan 8.270 nan 0.000 0.469 232 L N 4.563 125.104 121.223 -1.137 0.000 2.597 232 L HA 0.130 4.469 4.340 -0.000 0.000 0.271 232 L C -0.958 175.555 176.870 -0.596 0.000 1.157 232 L CA 1.178 55.492 54.840 -0.876 0.000 0.928 232 L CB 0.503 41.946 42.059 -1.026 0.000 1.216 232 L HN 0.658 nan 8.230 nan 0.000 0.481 233 T N 4.075 118.371 114.554 -0.431 0.000 2.942 233 T HA 0.697 5.047 4.350 -0.000 0.000 0.289 233 T C -0.753 173.715 174.700 -0.386 0.000 1.044 233 T CA -0.339 61.503 62.100 -0.431 0.000 1.023 233 T CB 1.993 70.657 68.868 -0.339 0.000 1.123 233 T HN 0.578 nan 8.240 nan 0.000 0.512 234 V N 0.577 120.191 119.914 -0.500 0.000 2.569 234 V HA 0.791 4.911 4.120 -0.000 0.000 0.301 234 V C -1.820 174.103 176.094 -0.285 0.000 1.044 234 V CA -0.899 61.208 62.300 -0.323 0.000 0.874 234 V CB 0.628 32.210 31.823 -0.402 0.000 1.002 234 V HN 0.713 nan 8.190 nan 0.000 0.424 235 F N 2.620 122.490 119.950 -0.132 0.000 2.458 235 F HA 0.710 5.237 4.527 0.000 0.000 0.330 235 F C 0.911 176.677 175.800 -0.056 0.000 1.082 235 F CA -0.441 57.527 58.000 -0.053 0.000 0.995 235 F CB 2.160 41.150 39.000 -0.017 0.000 1.170 235 F HN 0.610 nan 8.300 nan 0.000 0.478 236 T N 1.000 115.670 114.554 0.195 0.000 2.882 236 T HA 0.108 4.458 4.350 -0.000 0.000 0.287 236 T C 1.199 175.988 174.700 0.148 0.000 0.992 236 T CA -0.282 61.906 62.100 0.146 0.000 1.076 236 T CB 0.852 69.835 68.868 0.191 0.000 0.961 236 T HN 0.847 nan 8.240 nan 0.000 0.490 237 E N 2.720 122.981 120.200 0.102 0.000 2.113 237 E HA -0.203 4.147 4.350 -0.000 0.000 0.210 237 E C 1.922 178.564 176.600 0.070 0.000 1.040 237 E CA 2.278 58.719 56.400 0.067 0.000 0.847 237 E CB -0.223 29.506 29.700 0.049 0.000 0.755 237 E HN 0.643 nan 8.360 nan 0.000 0.459 238 S N 0.024 115.775 115.700 0.084 0.000 2.368 238 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 238 S C 1.950 176.613 174.600 0.104 0.000 1.030 238 S CA 0.926 59.173 58.200 0.079 0.000 0.999 238 S CB -0.326 62.920 63.200 0.077 0.000 0.844 238 S HN 0.539 nan 8.310 nan 0.000 0.459 239 A N 2.192 125.100 122.820 0.147 0.000 1.865 239 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 239 A C 2.077 179.801 177.584 0.232 0.000 1.191 239 A CA 1.243 53.403 52.037 0.204 0.000 0.623 239 A CB -0.962 18.194 19.000 0.259 0.000 0.826 239 A HN 0.428 nan 8.150 nan 0.000 0.444 240 L N -0.365 120.980 121.223 0.204 0.000 2.051 240 L HA -0.264 4.076 4.340 -0.000 0.000 0.214 240 L C 2.661 179.545 176.870 0.025 0.000 1.076 240 L CA 2.741 57.590 54.840 0.013 0.000 0.758 240 L CB -1.263 40.729 42.059 -0.112 0.000 0.890 240 L HN 0.448 nan 8.230 nan 0.000 0.433 241 A N -0.746 122.099 122.820 0.041 0.000 1.897 241 A HA -0.232 4.087 4.320 -0.000 0.000 0.215 241 A C 2.229 179.849 177.584 0.060 0.000 1.181 241 A CA 1.360 53.420 52.037 0.037 0.000 0.620 241 A CB -0.533 18.484 19.000 0.028 0.000 0.821 241 A HN 0.577 nan 8.150 nan 0.000 0.443 242 E N -0.362 119.885 120.200 0.078 0.000 2.153 242 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 242 E C 1.631 178.283 176.600 0.086 0.000 0.988 242 E CA 1.127 57.573 56.400 0.077 0.000 0.811 242 E CB -0.101 29.649 29.700 0.083 0.000 0.746 242 E HN 0.255 nan 8.360 nan 0.000 0.466 243 V N 0.624 120.612 119.914 0.124 0.000 3.078 243 V HA -0.168 3.952 4.120 -0.000 0.000 0.265 243 V C 2.076 178.212 176.094 0.070 0.000 1.122 243 V CA 1.321 63.697 62.300 0.127 0.000 1.141 243 V CB -0.341 31.630 31.823 0.246 0.000 0.735 243 V HN 0.449 nan 8.190 nan 0.000 0.498 244 A N -0.431 122.435 122.820 0.077 0.000 1.933 244 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 244 A C 1.908 179.506 177.584 0.023 0.000 1.175 244 A CA 1.658 53.730 52.037 0.058 0.000 0.628 244 A CB -0.303 18.734 19.000 0.061 0.000 0.814 244 A HN 0.638 nan 8.150 nan 0.000 0.444 245 E N -0.315 119.900 120.200 0.023 0.000 2.368 245 E HA 0.065 4.415 4.350 -0.000 0.000 0.188 245 E C 0.197 176.801 176.600 0.006 0.000 1.061 245 E CA -0.465 55.943 56.400 0.013 0.000 0.933 245 E CB 0.260 29.970 29.700 0.016 0.000 1.091 245 E HN 0.327 nan 8.360 nan 0.000 0.458 246 R N 0.000 120.500 120.500 0.000 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 246 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535