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 3lxm_1_C DATA FIRST_RESID 3 DATA SEQUENCE NPLYHKHIIS INDLSRDELE LVLRTAASLK KTPQPELLKH KVIASCFFEA DATA SEQUENCE STRTRLSFET SIHRLGASVV GFSDSXXXXX XXXGETLADT MSVISTYVDA DATA SEQUENCE IVMRHPQEGA SRLAAQFSGN VPIVNAGDGA NXXPTQTLLD LFTIQETQGR DATA SEQUENCE LDNINIAMVG DLKYGRTVHS LTQALAKFNG NHFFFIAPDA LAMPAYILQM DATA SEQUENCE LEEKEIEYSL HESLEEVVPE LDILYMTXXX XXXXXXXXXX XXXXXXILRS DATA SEQUENCE SDLTGARDNL KVLHPLPRID EITTDVDKTP YAYYFQQAGN GIFARQALLA DATA SEQUENCE LVLNAE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.551 175.510 0.069 0.000 1.280 3 N CA 0.000 53.064 53.050 0.023 0.000 0.885 3 N CB 0.000 38.511 38.487 0.039 0.000 1.341 4 P HA 0.022 nan 4.420 nan 0.000 0.230 4 P C 0.500 177.844 177.300 0.074 0.000 1.158 4 P CA 0.541 63.677 63.100 0.060 0.000 0.769 4 P CB 0.278 32.003 31.700 0.042 0.000 0.807 5 L N -2.347 118.930 121.223 0.091 0.000 2.640 5 L HA 0.196 4.536 4.340 -0.000 0.000 0.230 5 L C 0.686 177.620 176.870 0.107 0.000 1.123 5 L CA -0.983 53.907 54.840 0.083 0.000 0.900 5 L CB -1.620 40.486 42.059 0.078 0.000 1.146 5 L HN -0.070 nan 8.230 nan 0.000 0.484 6 Y N 1.276 121.587 120.300 0.017 0.000 2.804 6 Y HA -0.092 4.458 4.550 -0.000 0.000 0.338 6 Y C 1.164 177.108 175.900 0.073 0.000 1.252 6 Y CA 0.354 58.465 58.100 0.018 0.000 1.576 6 Y CB -0.666 37.757 38.460 -0.062 0.000 1.223 6 Y HN 0.381 nan 8.280 nan 0.000 0.536 7 H N 2.739 121.428 119.070 -0.636 0.000 2.861 7 H HA -0.211 4.345 4.556 -0.000 0.000 0.289 7 H C -0.189 174.905 175.328 -0.389 0.000 1.176 7 H CA 0.504 56.212 56.048 -0.566 0.000 1.146 7 H CB -0.370 28.959 29.762 -0.721 0.000 1.330 7 H HN 0.409 nan 8.280 nan 0.000 0.379 8 K N 1.380 121.678 120.400 -0.171 0.000 2.110 8 K HA 0.277 4.597 4.320 -0.000 0.000 0.263 8 K C 0.347 176.807 176.600 -0.233 0.000 0.975 8 K CA -0.536 55.629 56.287 -0.204 0.000 0.895 8 K CB 0.818 33.284 32.500 -0.057 0.000 1.060 8 K HN 0.228 nan 8.250 nan 0.000 0.448 9 H N 2.162 121.222 119.070 -0.018 0.000 2.683 9 H HA 0.151 4.707 4.556 -0.000 0.000 0.339 9 H C 0.190 175.518 175.328 -0.000 0.000 1.081 9 H CA -0.065 55.970 56.048 -0.021 0.000 1.432 9 H CB 0.676 30.420 29.762 -0.029 0.000 1.462 9 H HN 0.219 nan 8.280 nan 0.000 0.557 10 I N 5.405 126.051 120.570 0.125 0.000 2.377 10 I HA -0.029 4.141 4.170 -0.000 0.000 0.282 10 I C 1.116 177.280 176.117 0.079 0.000 1.091 10 I CA -0.270 61.087 61.300 0.095 0.000 1.207 10 I CB 0.020 38.077 38.000 0.094 0.000 1.429 10 I HN 0.466 nan 8.210 nan 0.000 0.491 11 I N 1.942 122.554 120.570 0.070 0.000 2.480 11 I HA 0.002 4.171 4.170 -0.000 0.000 0.251 11 I C 1.102 177.246 176.117 0.044 0.000 1.124 11 I CA 0.972 62.294 61.300 0.037 0.000 1.444 11 I CB -0.281 37.730 38.000 0.017 0.000 1.098 11 I HN 0.475 nan 8.210 nan 0.000 0.428 12 S N 0.391 116.125 115.700 0.057 0.000 2.649 12 S HA 0.352 4.822 4.470 -0.000 0.000 0.274 12 S C 0.678 175.323 174.600 0.075 0.000 1.176 12 S CA -0.590 57.648 58.200 0.063 0.000 0.988 12 S CB 0.860 64.091 63.200 0.051 0.000 1.071 12 S HN -0.010 nan 8.310 nan 0.000 0.478 13 I N 4.343 124.966 120.570 0.089 0.000 2.502 13 I HA -0.139 4.031 4.170 -0.000 0.000 0.258 13 I C 2.295 178.466 176.117 0.091 0.000 1.172 13 I CA 1.255 62.614 61.300 0.098 0.000 1.430 13 I CB -1.251 36.816 38.000 0.112 0.000 1.086 13 I HN 0.779 nan 8.210 nan 0.000 0.440 14 N N 0.599 119.348 118.700 0.082 0.000 2.396 14 N HA -0.146 4.593 4.740 -0.000 0.000 0.180 14 N C 0.917 176.462 175.510 0.058 0.000 1.028 14 N CA 0.568 53.662 53.050 0.074 0.000 0.893 14 N CB 0.225 38.753 38.487 0.069 0.000 0.967 14 N HN 0.290 nan 8.380 nan 0.000 0.440 15 D N 0.593 121.025 120.400 0.054 0.000 2.347 15 D HA 0.032 4.672 4.640 -0.000 0.000 0.215 15 D C 0.366 176.692 176.300 0.042 0.000 0.976 15 D CA 0.334 54.360 54.000 0.043 0.000 0.884 15 D CB 0.258 41.084 40.800 0.043 0.000 0.915 15 D HN 0.309 nan 8.370 nan 0.000 0.526 16 L N 1.218 122.473 121.223 0.053 0.000 2.349 16 L HA 0.148 4.488 4.340 -0.000 0.000 0.275 16 L C 1.128 178.018 176.870 0.033 0.000 1.115 16 L CA -0.544 54.327 54.840 0.051 0.000 0.820 16 L CB 1.149 43.251 42.059 0.071 0.000 1.135 16 L HN -0.106 nan 8.230 nan 0.000 0.445 17 S N 2.564 118.273 115.700 0.015 0.000 2.634 17 S HA 0.197 4.667 4.470 -0.000 0.000 0.261 17 S C 1.064 175.635 174.600 -0.049 0.000 1.271 17 S CA -0.593 57.595 58.200 -0.021 0.000 0.985 17 S CB 1.184 64.371 63.200 -0.022 0.000 0.968 17 S HN 0.735 nan 8.310 nan 0.000 0.568 18 R N 0.480 120.893 120.500 -0.145 0.000 2.083 18 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 18 R C 1.153 177.395 176.300 -0.098 0.000 1.137 18 R CA 2.181 58.112 56.100 -0.282 0.000 0.951 18 R CB -0.776 29.244 30.300 -0.465 0.000 0.851 18 R HN 0.760 nan 8.270 nan 0.000 0.434 19 D N 0.428 120.794 120.400 -0.057 0.000 2.104 19 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 19 D C 1.819 178.140 176.300 0.035 0.000 0.994 19 D CA 1.524 55.525 54.000 0.000 0.000 0.830 19 D CB -0.205 40.593 40.800 -0.002 0.000 0.959 19 D HN 0.470 nan 8.370 nan 0.000 0.452 20 E N 0.194 120.414 120.200 0.032 0.000 2.106 20 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 20 E C 2.409 179.059 176.600 0.083 0.000 0.984 20 E CA 0.322 56.755 56.400 0.054 0.000 0.806 20 E CB -0.046 29.682 29.700 0.048 0.000 0.750 20 E HN 0.246 nan 8.360 nan 0.000 0.458 21 L N 0.937 122.221 121.223 0.102 0.000 2.046 21 L HA -0.204 4.135 4.340 -0.000 0.000 0.208 21 L C 2.310 179.292 176.870 0.187 0.000 1.077 21 L CA 1.284 56.223 54.840 0.165 0.000 0.747 21 L CB -0.330 41.878 42.059 0.250 0.000 0.896 21 L HN 0.127 nan 8.230 nan 0.000 0.432 22 E N -0.116 120.195 120.200 0.185 0.000 2.110 22 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 22 E C 2.083 178.759 176.600 0.127 0.000 0.988 22 E CA 0.998 57.506 56.400 0.180 0.000 0.804 22 E CB -0.117 29.684 29.700 0.170 0.000 0.745 22 E HN 0.262 nan 8.360 nan 0.000 0.458 23 L N 0.651 121.933 121.223 0.098 0.000 2.017 23 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 23 L C 2.180 179.094 176.870 0.074 0.000 1.073 23 L CA 1.412 56.298 54.840 0.076 0.000 0.745 23 L CB -0.380 41.717 42.059 0.063 0.000 0.894 23 L HN -0.068 nan 8.230 nan 0.000 0.432 24 V N -0.456 119.505 119.914 0.080 0.000 2.332 24 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 24 V C 2.556 178.678 176.094 0.047 0.000 1.055 24 V CA 1.707 64.044 62.300 0.061 0.000 1.038 24 V CB -0.670 31.196 31.823 0.072 0.000 0.651 24 V HN 0.373 nan 8.190 nan 0.000 0.450 25 L N -0.495 120.791 121.223 0.104 0.000 2.093 25 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 25 L C 2.519 179.484 176.870 0.157 0.000 1.085 25 L CA 1.711 56.648 54.840 0.162 0.000 0.755 25 L CB -0.930 41.283 42.059 0.256 0.000 0.904 25 L HN 0.214 nan 8.230 nan 0.000 0.435 26 R N -1.288 119.284 120.500 0.120 0.000 2.092 26 R HA -0.103 4.236 4.340 -0.000 0.000 0.231 26 R C 2.120 178.459 176.300 0.065 0.000 1.119 26 R CA 1.708 57.868 56.100 0.100 0.000 0.970 26 R CB -0.607 29.739 30.300 0.077 0.000 0.864 26 R HN 0.356 nan 8.270 nan 0.000 0.440 27 T N 0.968 115.547 114.554 0.041 0.000 2.708 27 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 27 T C 1.970 176.660 174.700 -0.016 0.000 1.037 27 T CA 1.378 63.490 62.100 0.019 0.000 1.146 27 T CB -0.273 68.608 68.868 0.023 0.000 0.865 27 T HN 0.356 nan 8.240 nan 0.000 0.435 28 A N 1.727 124.493 122.820 -0.089 0.000 1.873 28 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 28 A C 2.674 180.161 177.584 -0.162 0.000 1.193 28 A CA 2.105 53.987 52.037 -0.258 0.000 0.629 28 A CB -1.264 17.281 19.000 -0.758 0.000 0.826 28 A HN 0.524 nan 8.150 nan 0.000 0.447 29 A N -1.052 121.803 122.820 0.059 0.000 1.933 29 A HA -0.097 4.222 4.320 -0.000 0.000 0.218 29 A C 2.475 180.081 177.584 0.037 0.000 1.175 29 A CA 2.209 54.368 52.037 0.203 0.000 0.628 29 A CB -0.884 18.273 19.000 0.262 0.000 0.814 29 A HN 0.602 nan 8.150 nan 0.000 0.444 30 S N -0.652 115.060 115.700 0.021 0.000 2.383 30 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 30 S C 1.856 176.444 174.600 -0.018 0.000 1.026 30 S CA 1.293 59.495 58.200 0.004 0.000 0.981 30 S CB -0.417 62.793 63.200 0.016 0.000 0.818 30 S HN 0.499 nan 8.310 nan 0.000 0.472 31 L N 0.926 122.139 121.223 -0.017 0.000 2.156 31 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 31 L C 2.588 179.415 176.870 -0.072 0.000 1.095 31 L CA 1.139 55.989 54.840 0.016 0.000 0.770 31 L CB -0.351 41.768 42.059 0.100 0.000 0.914 31 L HN 0.308 nan 8.230 nan 0.000 0.439 32 K N 0.782 120.973 120.400 -0.349 0.000 2.057 32 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 32 K C 2.244 178.631 176.600 -0.355 0.000 1.050 32 K CA 1.324 57.085 56.287 -0.875 0.000 0.935 32 K CB 0.089 31.912 32.500 -1.128 0.000 0.715 32 K HN 0.076 nan 8.250 nan 0.000 0.439 33 K N 0.112 120.403 120.400 -0.182 0.000 2.031 33 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 33 K C -0.003 176.567 176.600 -0.051 0.000 1.049 33 K CA 1.588 57.821 56.287 -0.090 0.000 0.939 33 K CB 0.124 32.595 32.500 -0.048 0.000 0.717 33 K HN 0.262 nan 8.250 nan 0.000 0.438 34 T N 0.441 114.974 114.554 -0.034 0.000 3.038 34 T HA 0.400 4.750 4.350 -0.000 0.000 0.344 34 T C -2.915 171.792 174.700 0.013 0.000 1.054 34 T CA -2.136 59.961 62.100 -0.005 0.000 1.092 34 T CB 1.641 70.508 68.868 -0.000 0.000 1.031 34 T HN -0.129 nan 8.240 nan 0.000 0.482 35 P HA 0.187 nan 4.420 nan 0.000 0.267 35 P C -0.412 176.916 177.300 0.047 0.000 1.200 35 P CA -0.099 63.038 63.100 0.061 0.000 0.772 35 P CB 0.374 32.123 31.700 0.082 0.000 0.855 36 Q N 3.390 123.221 119.800 0.051 0.000 2.721 36 Q HA 0.176 4.516 4.340 -0.000 0.000 0.257 36 Q C -1.627 174.396 176.000 0.038 0.000 1.070 36 Q CA -1.492 54.333 55.803 0.037 0.000 0.910 36 Q CB 0.995 29.753 28.738 0.033 0.000 1.163 36 Q HN 0.403 nan 8.270 nan 0.000 0.501 37 P HA -0.114 nan 4.420 nan 0.000 0.234 37 P C 0.205 177.518 177.300 0.022 0.000 1.167 37 P CA 0.996 64.118 63.100 0.037 0.000 0.763 37 P CB 0.561 32.282 31.700 0.036 0.000 0.835 38 E N -1.252 118.953 120.200 0.008 0.000 2.660 38 E HA 0.114 4.464 4.350 -0.000 0.000 0.216 38 E C 1.414 178.002 176.600 -0.021 0.000 0.986 38 E CA -0.438 55.951 56.400 -0.017 0.000 1.037 38 E CB -0.219 29.461 29.700 -0.032 0.000 1.041 38 E HN 0.125 nan 8.360 nan 0.000 0.480 39 L N 0.381 121.607 121.223 0.004 0.000 2.012 39 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 39 L C 1.392 178.270 176.870 0.012 0.000 1.073 39 L CA 1.813 56.660 54.840 0.012 0.000 0.748 39 L CB -0.088 41.988 42.059 0.029 0.000 0.891 39 L HN 0.102 nan 8.230 nan 0.000 0.431 40 L N 0.054 121.286 121.223 0.015 0.000 2.912 40 L HA 0.166 4.506 4.340 -0.000 0.000 0.240 40 L C 0.499 177.368 176.870 -0.002 0.000 1.262 40 L CA -0.298 54.555 54.840 0.022 0.000 1.058 40 L CB -0.480 41.601 42.059 0.037 0.000 1.383 40 L HN 0.125 nan 8.230 nan 0.000 0.512 41 K N 0.592 120.954 120.400 -0.064 0.000 2.448 41 K HA -0.030 4.290 4.320 -0.000 0.000 0.278 41 K C 0.294 176.805 176.600 -0.148 0.000 1.009 41 K CA 0.425 56.611 56.287 -0.168 0.000 0.995 41 K CB 0.118 32.420 32.500 -0.331 0.000 0.917 41 K HN 0.364 nan 8.250 nan 0.000 0.481 42 H N -0.201 118.893 119.070 0.041 0.000 3.415 42 H HA -0.150 4.406 4.556 -0.000 0.000 0.213 42 H C -0.509 174.842 175.328 0.039 0.000 1.091 42 H CA 0.598 56.669 56.048 0.038 0.000 1.182 42 H CB -0.592 29.192 29.762 0.037 0.000 1.160 42 H HN 0.450 nan 8.280 nan 0.000 0.319 43 K N 1.476 121.951 120.400 0.126 0.000 2.118 43 K HA 0.553 4.873 4.320 -0.000 0.000 0.267 43 K C 0.081 176.721 176.600 0.067 0.000 0.991 43 K CA -0.541 55.799 56.287 0.089 0.000 0.916 43 K CB 2.261 34.801 32.500 0.066 0.000 1.041 43 K HN -0.028 nan 8.250 nan 0.000 0.455 44 V N 4.275 124.221 119.914 0.054 0.000 2.444 44 V HA 0.448 4.568 4.120 -0.000 0.000 0.294 44 V C -0.001 176.107 176.094 0.024 0.000 1.022 44 V CA -0.787 61.536 62.300 0.039 0.000 0.850 44 V CB 1.363 33.215 31.823 0.047 0.000 0.992 44 V HN 0.561 nan 8.190 nan 0.000 0.426 45 I N 3.798 124.368 120.570 0.001 0.000 2.404 45 I HA 0.688 4.857 4.170 -0.000 0.000 0.293 45 I C 0.490 176.593 176.117 -0.023 0.000 0.992 45 I CA -0.653 60.639 61.300 -0.013 0.000 1.149 45 I CB 1.955 39.941 38.000 -0.023 0.000 1.315 45 I HN 0.666 nan 8.210 nan 0.000 0.446 46 A N 4.171 126.974 122.820 -0.028 0.000 2.331 46 A HA 0.469 4.789 4.320 -0.000 0.000 0.283 46 A C 0.054 177.574 177.584 -0.107 0.000 1.142 46 A CA -0.241 51.763 52.037 -0.055 0.000 0.812 46 A CB 0.793 19.770 19.000 -0.037 0.000 1.074 46 A HN 0.631 nan 8.150 nan 0.000 0.497 47 S N 1.642 117.261 115.700 -0.135 0.000 2.577 47 S HA 0.376 4.846 4.470 -0.000 0.000 0.294 47 S C -0.822 173.609 174.600 -0.282 0.000 1.161 47 S CA -0.503 57.651 58.200 -0.077 0.000 1.143 47 S CB -0.408 62.803 63.200 0.019 0.000 0.991 47 S HN 0.703 nan 8.310 nan 0.000 0.475 48 C N 6.284 125.317 119.300 -0.444 0.000 2.170 48 C HA 0.466 4.926 4.460 -0.000 0.000 0.339 48 C C -0.430 174.196 174.990 -0.608 0.000 1.056 48 C CA -0.781 57.651 59.018 -0.976 0.000 1.535 48 C CB -1.995 25.402 27.740 -0.572 0.000 1.785 48 C HN 0.817 nan 8.230 nan 0.000 0.440 49 F N 2.428 122.074 119.950 -0.507 0.000 2.351 49 F HA 0.328 4.855 4.527 -0.000 0.000 0.362 49 F C 0.981 176.842 175.800 0.101 0.000 1.131 49 F CA -0.787 57.164 58.000 -0.082 0.000 1.187 49 F CB -0.006 38.962 39.000 -0.053 0.000 1.434 49 F HN 0.508 nan 8.300 nan 0.000 0.553 50 F N 0.361 120.454 119.950 0.239 0.000 2.234 50 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 50 F C 1.337 177.176 175.800 0.066 0.000 1.087 50 F CA 0.761 58.869 58.000 0.181 0.000 1.340 50 F CB 0.022 38.988 39.000 -0.057 0.000 1.031 50 F HN 0.273 nan 8.300 nan 0.000 0.500 51 E N 0.428 120.776 120.200 0.248 0.000 2.187 51 E HA 0.565 4.915 4.350 -0.000 0.000 0.268 51 E C -0.686 176.057 176.600 0.240 0.000 0.896 51 E CA -0.878 55.624 56.400 0.171 0.000 0.766 51 E CB 1.395 31.163 29.700 0.113 0.000 1.142 51 E HN 0.069 nan 8.360 nan 0.000 0.408 52 A N 3.295 126.222 122.820 0.179 0.000 2.477 52 A HA 0.369 4.689 4.320 -0.000 0.000 0.246 52 A C -0.034 177.655 177.584 0.175 0.000 1.078 52 A CA 0.210 52.346 52.037 0.165 0.000 0.770 52 A CB 0.526 19.580 19.000 0.090 0.000 1.011 52 A HN 0.431 nan 8.150 nan 0.000 0.494 53 S N 1.794 117.586 115.700 0.154 0.000 2.479 53 S HA 0.278 4.748 4.470 -0.000 0.000 0.169 53 S C 0.851 175.438 174.600 -0.020 0.000 1.181 53 S CA 0.055 58.333 58.200 0.130 0.000 1.169 53 S CB -0.018 63.353 63.200 0.285 0.000 1.384 53 S HN 0.737 nan 8.310 nan 0.000 0.412 54 T N 3.809 118.345 114.554 -0.030 0.000 2.635 54 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 54 T C 1.973 176.633 174.700 -0.066 0.000 1.040 54 T CA 1.503 63.559 62.100 -0.073 0.000 1.156 54 T CB -0.158 68.690 68.868 -0.032 0.000 0.863 54 T HN 0.560 nan 8.240 nan 0.000 0.430 55 R N 0.298 120.793 120.500 -0.008 0.000 2.083 55 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 55 R C 2.821 179.133 176.300 0.019 0.000 1.137 55 R CA 1.811 57.918 56.100 0.011 0.000 0.951 55 R CB -0.736 29.590 30.300 0.042 0.000 0.851 55 R HN 0.343 nan 8.270 nan 0.000 0.434 56 T N 0.323 114.920 114.554 0.071 0.000 2.777 56 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 56 T C 1.768 176.559 174.700 0.150 0.000 1.040 56 T CA 1.194 63.401 62.100 0.179 0.000 1.141 56 T CB -0.157 68.926 68.868 0.359 0.000 0.868 56 T HN 0.284 nan 8.240 nan 0.000 0.444 57 R N 0.657 121.023 120.500 -0.223 0.000 2.073 57 R HA 0.011 4.351 4.340 -0.000 0.000 0.234 57 R C 2.354 178.538 176.300 -0.193 0.000 1.134 57 R CA 1.135 56.853 56.100 -0.637 0.000 0.952 57 R CB -0.408 29.123 30.300 -1.281 0.000 0.850 57 R HN 0.359 nan 8.270 nan 0.000 0.433 58 L N 0.043 121.187 121.223 -0.131 0.000 2.083 58 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 58 L C 2.672 179.532 176.870 -0.016 0.000 1.083 58 L CA 1.361 56.167 54.840 -0.056 0.000 0.752 58 L CB -0.525 41.505 42.059 -0.047 0.000 0.899 58 L HN 0.296 nan 8.230 nan 0.000 0.433 59 S N -0.164 115.524 115.700 -0.020 0.000 2.368 59 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 59 S C 1.949 176.510 174.600 -0.065 0.000 1.029 59 S CA 1.109 59.267 58.200 -0.070 0.000 0.988 59 S CB -0.243 62.889 63.200 -0.114 0.000 0.838 59 S HN 0.274 nan 8.310 nan 0.000 0.462 60 F N 1.905 121.848 119.950 -0.011 0.000 2.146 60 F HA 0.052 4.579 4.527 -0.000 0.000 0.298 60 F C 2.567 178.353 175.800 -0.023 0.000 1.096 60 F CA 1.545 59.553 58.000 0.013 0.000 1.275 60 F CB -0.416 38.645 39.000 0.101 0.000 1.008 60 F HN 0.310 nan 8.300 nan 0.000 0.480 61 E N -0.868 119.425 120.200 0.154 0.000 2.106 61 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 61 E C 2.099 178.744 176.600 0.075 0.000 0.984 61 E CA 1.666 58.099 56.400 0.055 0.000 0.806 61 E CB -0.326 29.407 29.700 0.054 0.000 0.750 61 E HN 0.322 nan 8.360 nan 0.000 0.458 62 T N 0.642 115.248 114.554 0.086 0.000 2.746 62 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 62 T C 2.140 176.864 174.700 0.039 0.000 1.039 62 T CA 1.285 63.437 62.100 0.086 0.000 1.142 62 T CB -0.154 68.719 68.868 0.008 0.000 0.866 62 T HN 0.051 nan 8.240 nan 0.000 0.444 63 S N 1.222 116.913 115.700 -0.016 0.000 2.370 63 S HA -0.038 4.432 4.470 -0.000 0.000 0.226 63 S C 2.036 176.639 174.600 0.004 0.000 1.033 63 S CA 0.984 59.163 58.200 -0.035 0.000 1.011 63 S CB -0.450 62.711 63.200 -0.065 0.000 0.852 63 S HN 0.417 nan 8.310 nan 0.000 0.457 64 I N 0.985 121.549 120.570 -0.010 0.000 2.179 64 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 64 I C 2.407 178.465 176.117 -0.098 0.000 1.088 64 I CA 1.295 62.551 61.300 -0.073 0.000 1.357 64 I CB -0.453 37.450 38.000 -0.161 0.000 1.051 64 I HN 0.342 nan 8.210 nan 0.000 0.409 65 H N 0.718 119.806 119.070 0.029 0.000 2.423 65 H HA -0.005 4.551 4.556 -0.000 0.000 0.297 65 H C 2.189 177.528 175.328 0.018 0.000 1.075 65 H CA 0.877 56.937 56.048 0.020 0.000 1.342 65 H CB -0.141 29.628 29.762 0.012 0.000 1.395 65 H HN 0.213 nan 8.280 nan 0.000 0.530 66 R N 0.688 121.260 120.500 0.120 0.000 2.237 66 R HA -0.003 4.337 4.340 -0.000 0.000 0.219 66 R C 1.896 178.237 176.300 0.068 0.000 1.080 66 R CA 0.339 56.487 56.100 0.081 0.000 0.995 66 R CB -0.265 30.067 30.300 0.053 0.000 0.875 66 R HN 0.343 nan 8.270 nan 0.000 0.462 67 L N -0.767 120.489 121.223 0.056 0.000 2.607 67 L HA 0.212 4.552 4.340 -0.000 0.000 0.228 67 L C 0.990 177.882 176.870 0.037 0.000 1.123 67 L CA 0.374 55.241 54.840 0.045 0.000 0.890 67 L CB 0.316 42.399 42.059 0.040 0.000 1.103 67 L HN 0.314 nan 8.230 nan 0.000 0.468 68 G N 0.205 109.036 108.800 0.051 0.000 2.157 68 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 68 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 68 G C 0.351 175.280 174.900 0.047 0.000 0.979 68 G CA 0.075 45.203 45.100 0.047 0.000 0.650 68 G HN 0.472 nan 8.290 nan 0.000 0.529 69 A N -0.211 122.629 122.820 0.034 0.000 2.271 69 A HA 0.854 5.174 4.320 -0.000 0.000 0.288 69 A C 0.712 178.302 177.584 0.009 0.000 1.094 69 A CA 0.688 52.737 52.037 0.020 0.000 0.828 69 A CB 0.868 19.865 19.000 -0.004 0.000 1.091 69 A HN 0.935 nan 8.150 nan 0.000 0.493 70 S N -0.976 114.737 115.700 0.022 0.000 2.654 70 S HA 0.580 5.050 4.470 -0.000 0.000 0.283 70 S C -0.491 174.084 174.600 -0.042 0.000 1.180 70 S CA -0.471 57.750 58.200 0.036 0.000 1.021 70 S CB 1.408 64.651 63.200 0.071 0.000 1.018 70 S HN 0.576 nan 8.310 nan 0.000 0.532 71 V N 2.664 122.564 119.914 -0.024 0.000 2.540 71 V HA 0.644 4.764 4.120 -0.000 0.000 0.302 71 V C -0.373 175.732 176.094 0.018 0.000 1.035 71 V CA -0.665 61.608 62.300 -0.045 0.000 0.873 71 V CB 1.554 33.319 31.823 -0.097 0.000 0.992 71 V HN 0.747 nan 8.190 nan 0.000 0.428 72 V N 1.730 121.648 119.914 0.006 0.000 2.914 72 V HA 1.158 5.278 4.120 -0.000 0.000 0.314 72 V C 0.091 176.178 176.094 -0.012 0.000 1.084 72 V CA 0.241 62.554 62.300 0.022 0.000 0.963 72 V CB 1.419 33.268 31.823 0.044 0.000 1.025 72 V HN 1.315 nan 8.190 nan 0.000 0.432 73 G N 2.012 110.812 108.800 0.000 0.000 2.399 73 G HA2 0.590 4.550 3.960 -0.000 0.000 0.256 73 G HA3 0.590 4.550 3.960 -0.000 0.000 0.256 73 G C -1.536 173.375 174.900 0.019 0.000 1.236 73 G CA -0.016 45.012 45.100 -0.120 0.000 0.914 73 G HN 2.022 nan 8.290 nan 0.000 0.482 74 F N -1.869 118.070 119.950 -0.018 0.000 2.641 74 F HA 0.788 5.315 4.527 -0.000 0.000 0.308 74 F C 0.519 176.318 175.800 -0.001 0.000 1.105 74 F CA -0.562 57.414 58.000 -0.040 0.000 0.964 74 F CB 1.464 40.403 39.000 -0.103 0.000 1.294 74 F HN 0.293 nan 8.300 nan 0.000 0.442 75 S N -0.326 115.485 115.700 0.185 0.000 2.503 75 S HA 0.129 4.598 4.470 -0.000 0.000 0.217 75 S C -0.418 174.285 174.600 0.171 0.000 0.999 75 S CA 0.748 59.011 58.200 0.104 0.000 0.914 75 S CB -0.257 62.962 63.200 0.031 0.000 0.782 75 S HN 0.776 nan 8.310 nan 0.000 0.520 76 D N -0.429 120.100 120.400 0.215 0.000 2.671 76 D HA 0.541 5.181 4.640 -0.000 0.000 0.273 76 D C -1.339 175.016 176.300 0.092 0.000 1.264 76 D CA 0.291 54.391 54.000 0.166 0.000 0.788 76 D CB 1.327 42.183 40.800 0.093 0.000 1.324 76 D HN 0.147 nan 8.370 nan 0.000 0.424 87 E N 1.556 121.742 120.200 -0.025 0.000 2.344 87 E HA 0.407 4.757 4.350 -0.000 0.000 0.270 87 E C 1.237 177.808 176.600 -0.049 0.000 1.021 87 E CA -0.190 56.188 56.400 -0.036 0.000 0.887 87 E CB 0.571 30.254 29.700 -0.028 0.000 0.997 87 E HN 0.612 nan 8.360 nan 0.000 0.429 88 T N 2.094 116.598 114.554 -0.083 0.000 2.903 88 T HA -0.055 4.295 4.350 -0.000 0.000 0.314 88 T C 1.184 175.805 174.700 -0.133 0.000 1.078 88 T CA -0.617 61.412 62.100 -0.118 0.000 1.114 88 T CB 0.793 69.559 68.868 -0.170 0.000 0.987 88 T HN 0.561 nan 8.240 nan 0.000 0.548 89 L N 2.344 123.474 121.223 -0.156 0.000 2.127 89 L HA 0.067 4.407 4.340 -0.000 0.000 0.211 89 L C 2.662 179.391 176.870 -0.234 0.000 1.089 89 L CA 2.241 56.973 54.840 -0.181 0.000 0.757 89 L CB -1.580 40.298 42.059 -0.302 0.000 0.899 89 L HN 0.943 nan 8.230 nan 0.000 0.434 90 A N -0.438 122.157 122.820 -0.375 0.000 1.873 90 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 90 A C 2.022 179.291 177.584 -0.525 0.000 1.193 90 A CA 2.164 53.763 52.037 -0.731 0.000 0.629 90 A CB -1.027 17.232 19.000 -1.237 0.000 0.826 90 A HN 0.534 nan 8.150 nan 0.000 0.447 91 D N -0.824 119.370 120.400 -0.342 0.000 2.117 91 D HA -0.072 4.568 4.640 -0.000 0.000 0.197 91 D C 2.090 178.318 176.300 -0.120 0.000 0.987 91 D CA 1.745 55.624 54.000 -0.201 0.000 0.829 91 D CB -0.739 39.979 40.800 -0.137 0.000 0.961 91 D HN 0.432 nan 8.370 nan 0.000 0.460 92 T N 0.760 115.267 114.554 -0.078 0.000 2.684 92 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 92 T C 1.847 176.547 174.700 -0.000 0.000 1.036 92 T CA 1.001 63.104 62.100 0.004 0.000 1.148 92 T CB -0.056 68.885 68.868 0.121 0.000 0.863 92 T HN 0.083 nan 8.240 nan 0.000 0.436 93 M N 1.222 120.814 119.600 -0.015 0.000 2.254 93 M HA 0.094 4.574 4.480 -0.000 0.000 0.265 93 M C 2.562 178.848 176.300 -0.024 0.000 1.066 93 M CA 0.870 56.171 55.300 0.001 0.000 1.123 93 M CB -1.326 31.282 32.600 0.014 0.000 1.388 93 M HN 0.135 nan 8.290 nan 0.000 0.425 94 S N 0.390 116.064 115.700 -0.043 0.000 2.383 94 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 94 S C 2.133 176.682 174.600 -0.085 0.000 1.030 94 S CA 1.114 59.305 58.200 -0.014 0.000 1.002 94 S CB -0.198 62.994 63.200 -0.014 0.000 0.829 94 S HN 0.272 nan 8.310 nan 0.000 0.467 95 V N 1.619 121.445 119.914 -0.147 0.000 2.302 95 V HA -0.042 4.078 4.120 -0.000 0.000 0.243 95 V C 2.025 177.771 176.094 -0.581 0.000 1.036 95 V CA 1.268 63.390 62.300 -0.297 0.000 1.020 95 V CB -0.516 31.166 31.823 -0.233 0.000 0.657 95 V HN 0.424 nan 8.190 nan 0.000 0.453 96 I N 1.298 121.631 120.570 -0.396 0.000 2.286 96 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 96 I C 2.556 178.541 176.117 -0.220 0.000 1.115 96 I CA 1.812 62.899 61.300 -0.356 0.000 1.392 96 I CB -0.422 37.549 38.000 -0.049 0.000 1.065 96 I HN 0.474 nan 8.210 nan 0.000 0.418 97 S N -0.329 115.291 115.700 -0.134 0.000 2.507 97 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 97 S C 1.857 176.427 174.600 -0.050 0.000 0.988 97 S CA 1.258 59.423 58.200 -0.058 0.000 0.944 97 S CB -0.910 62.279 63.200 -0.018 0.000 0.762 97 S HN 0.609 nan 8.310 nan 0.000 0.526 98 T N -2.583 111.902 114.554 -0.115 0.000 3.065 98 T HA 0.187 4.537 4.350 -0.000 0.000 0.252 98 T C 1.257 176.045 174.700 0.146 0.000 1.099 98 T CA -0.020 62.071 62.100 -0.015 0.000 1.063 98 T CB -0.404 68.450 68.868 -0.023 0.000 0.948 98 T HN 0.401 nan 8.240 nan 0.000 0.506 99 Y N 2.086 122.400 120.300 0.024 0.000 2.389 99 Y HA 0.439 4.989 4.550 -0.000 0.000 0.292 99 Y C 1.468 177.378 175.900 0.016 0.000 1.117 99 Y CA -0.963 57.150 58.100 0.022 0.000 1.195 99 Y CB -0.390 38.087 38.460 0.028 0.000 1.076 99 Y HN 0.301 nan 8.280 nan 0.000 0.548 100 V N -2.925 117.090 119.914 0.168 0.000 3.158 100 V HA 0.506 4.626 4.120 -0.000 0.000 0.315 100 V C 0.305 176.423 176.094 0.039 0.000 1.148 100 V CA -0.788 61.568 62.300 0.093 0.000 1.042 100 V CB 2.189 34.059 31.823 0.077 0.000 1.101 100 V HN -0.069 nan 8.190 nan 0.000 0.448 101 D N 0.838 121.250 120.400 0.020 0.000 2.327 101 D HA 0.487 5.127 4.640 -0.000 0.000 0.205 101 D C 0.596 176.861 176.300 -0.059 0.000 0.989 101 D CA 1.541 55.533 54.000 -0.015 0.000 0.873 101 D CB 1.224 42.032 40.800 0.014 0.000 0.955 101 D HN 0.998 nan 8.370 nan 0.000 0.515 102 A N 0.137 122.935 122.820 -0.036 0.000 2.612 102 A HA 0.656 4.976 4.320 -0.000 0.000 0.293 102 A C -1.643 175.919 177.584 -0.036 0.000 1.075 102 A CA -0.609 51.400 52.037 -0.048 0.000 0.680 102 A CB 1.194 20.170 19.000 -0.041 0.000 1.279 102 A HN 0.002 nan 8.150 nan 0.000 0.411 103 I N 1.150 121.694 120.570 -0.043 0.000 2.447 103 I HA 0.427 4.597 4.170 -0.000 0.000 0.287 103 I C -0.884 175.163 176.117 -0.115 0.000 1.023 103 I CA -0.934 60.328 61.300 -0.064 0.000 1.083 103 I CB 2.082 40.059 38.000 -0.039 0.000 1.245 103 I HN 0.333 nan 8.210 nan 0.000 0.434 104 V N 7.020 126.824 119.914 -0.185 0.000 2.370 104 V HA 0.461 4.581 4.120 -0.000 0.000 0.279 104 V C -0.046 175.820 176.094 -0.380 0.000 1.029 104 V CA -0.334 61.762 62.300 -0.340 0.000 0.870 104 V CB 1.533 33.070 31.823 -0.477 0.000 0.984 104 V HN 0.690 nan 8.190 nan 0.000 0.451 105 M N 5.510 124.876 119.600 -0.390 0.000 2.395 105 M HA 0.663 5.143 4.480 -0.000 0.000 0.307 105 M C -0.875 175.165 176.300 -0.434 0.000 1.091 105 M CA -0.769 54.332 55.300 -0.332 0.000 0.919 105 M CB 2.168 34.713 32.600 -0.092 0.000 1.662 105 M HN 0.673 nan 8.290 nan 0.000 0.440 106 R N 3.048 123.260 120.500 -0.481 0.000 2.532 106 R HA 0.480 4.820 4.340 -0.000 0.000 0.297 106 R C -1.927 174.410 176.300 0.063 0.000 0.984 106 R CA -0.437 55.478 56.100 -0.307 0.000 0.884 106 R CB 1.206 31.168 30.300 -0.563 0.000 1.182 106 R HN 0.800 nan 8.270 nan 0.000 0.442 107 H N 5.141 124.198 119.070 -0.023 0.000 2.974 107 H HA 0.297 4.853 4.556 -0.000 0.000 0.366 107 H C -2.294 173.020 175.328 -0.023 0.000 1.155 107 H CA -2.104 53.929 56.048 -0.025 0.000 1.186 107 H CB 2.811 32.429 29.762 -0.241 0.000 1.799 107 H HN 0.444 nan 8.280 nan 0.000 0.541 108 P HA -0.079 nan 4.420 nan 0.000 0.229 108 P C 0.323 177.704 177.300 0.135 0.000 1.160 108 P CA 0.541 63.661 63.100 0.033 0.000 0.777 108 P CB 0.647 32.322 31.700 -0.042 0.000 0.814 109 Q N 1.528 121.532 119.800 0.341 0.000 2.288 109 Q HA 0.092 4.432 4.340 -0.000 0.000 0.258 109 Q C 0.049 176.070 176.000 0.036 0.000 0.957 109 Q CA -0.100 55.785 55.803 0.137 0.000 0.919 109 Q CB 0.046 28.814 28.738 0.051 0.000 1.185 109 Q HN 0.034 nan 8.270 nan 0.000 0.408 110 E N 2.581 122.789 120.200 0.013 0.000 2.452 110 E HA 0.139 4.489 4.350 -0.000 0.000 0.261 110 E C 0.647 177.222 176.600 -0.042 0.000 0.987 110 E CA 1.232 57.628 56.400 -0.007 0.000 0.926 110 E CB 0.425 30.123 29.700 -0.003 0.000 0.934 110 E HN 0.954 nan 8.360 nan 0.000 0.452 111 G N 2.499 111.269 108.800 -0.051 0.000 2.179 111 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.260 111 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.260 111 G C 1.114 175.938 174.900 -0.126 0.000 0.977 111 G CA 0.958 46.013 45.100 -0.074 0.000 0.641 111 G HN 0.655 nan 8.290 nan 0.000 0.533 112 A N 0.937 123.647 122.820 -0.183 0.000 1.892 112 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 112 A C 2.784 180.218 177.584 -0.249 0.000 1.188 112 A CA 3.049 54.885 52.037 -0.336 0.000 0.631 112 A CB -0.981 17.661 19.000 -0.596 0.000 0.822 112 A HN 1.741 nan 8.150 nan 0.000 0.447 113 S N -0.318 115.280 115.700 -0.170 0.000 2.399 113 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 113 S C 1.981 176.491 174.600 -0.150 0.000 1.022 113 S CA 1.184 59.300 58.200 -0.141 0.000 0.983 113 S CB -0.459 62.680 63.200 -0.101 0.000 0.803 113 S HN 0.610 nan 8.310 nan 0.000 0.480 114 R N 0.254 120.677 120.500 -0.128 0.000 2.092 114 R HA 0.083 4.423 4.340 -0.000 0.000 0.231 114 R C 2.358 178.586 176.300 -0.121 0.000 1.119 114 R CA 1.253 57.276 56.100 -0.128 0.000 0.970 114 R CB -0.622 29.626 30.300 -0.088 0.000 0.864 114 R HN 0.397 nan 8.270 nan 0.000 0.440 115 L N 0.780 121.945 121.223 -0.097 0.000 2.027 115 L HA -0.072 4.268 4.340 -0.000 0.000 0.206 115 L C 2.242 179.138 176.870 0.043 0.000 1.074 115 L CA 1.927 56.752 54.840 -0.024 0.000 0.745 115 L CB -0.683 41.335 42.059 -0.068 0.000 0.898 115 L HN 0.104 nan 8.230 nan 0.000 0.433 116 A N -0.364 122.423 122.820 -0.054 0.000 1.908 116 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 116 A C 2.438 179.994 177.584 -0.046 0.000 1.181 116 A CA 1.864 53.888 52.037 -0.023 0.000 0.627 116 A CB -1.230 17.720 19.000 -0.084 0.000 0.818 116 A HN 0.581 nan 8.150 nan 0.000 0.445 117 A N -0.748 121.943 122.820 -0.215 0.000 2.019 117 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 117 A C 2.024 179.434 177.584 -0.289 0.000 1.164 117 A CA 1.540 53.294 52.037 -0.471 0.000 0.644 117 A CB -0.511 17.971 19.000 -0.864 0.000 0.805 117 A HN 0.696 nan 8.150 nan 0.000 0.449 118 Q N -2.032 117.641 119.800 -0.211 0.000 2.297 118 Q HA -0.036 4.304 4.340 -0.000 0.000 0.204 118 Q C 0.560 176.216 176.000 -0.573 0.000 0.962 118 Q CA 1.033 56.614 55.803 -0.370 0.000 0.879 118 Q CB -0.075 28.382 28.738 -0.469 0.000 0.947 118 Q HN 0.793 nan 8.270 nan 0.000 0.462 119 F N -1.117 118.780 119.950 -0.088 0.000 2.682 119 F HA 0.112 4.639 4.527 -0.000 0.000 0.308 119 F C 1.589 177.357 175.800 -0.054 0.000 1.093 119 F CA -0.058 57.904 58.000 -0.064 0.000 1.244 119 F CB 0.748 39.707 39.000 -0.068 0.000 1.052 119 F HN -0.058 nan 8.300 nan 0.000 0.573 120 S N -1.103 114.632 115.700 0.058 0.000 2.577 120 S HA 0.467 4.937 4.470 -0.000 0.000 0.219 120 S C 1.541 176.162 174.600 0.035 0.000 0.962 120 S CA 0.204 58.432 58.200 0.047 0.000 0.921 120 S CB -0.575 62.648 63.200 0.038 0.000 0.789 120 S HN 0.501 nan 8.310 nan 0.000 0.497 121 G N 3.412 112.224 108.800 0.020 0.000 2.629 121 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.313 121 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.313 121 G C 0.466 175.376 174.900 0.016 0.000 1.217 121 G CA 0.520 45.627 45.100 0.011 0.000 0.994 121 G HN 0.509 nan 8.290 nan 0.000 0.549 122 N N 0.582 119.272 118.700 -0.016 0.000 2.322 122 N HA 0.207 4.947 4.740 -0.000 0.000 0.194 122 N C 0.416 175.815 175.510 -0.184 0.000 1.126 122 N CA 0.509 53.518 53.050 -0.070 0.000 0.845 122 N CB 0.639 39.108 38.487 -0.029 0.000 0.976 122 N HN 0.373 nan 8.380 nan 0.000 0.475 123 V N 3.887 123.741 119.914 -0.101 0.000 2.427 123 V HA 0.198 4.318 4.120 -0.000 0.000 0.268 123 V C -2.025 174.034 176.094 -0.058 0.000 1.046 123 V CA -1.408 60.817 62.300 -0.125 0.000 0.970 123 V CB 1.097 32.890 31.823 -0.050 0.000 1.001 123 V HN -0.013 nan 8.190 nan 0.000 0.476 124 P HA 0.287 nan 4.420 nan 0.000 0.275 124 P C -0.783 176.575 177.300 0.096 0.000 1.227 124 P CA -0.273 62.786 63.100 -0.069 0.000 0.781 124 P CB 0.702 32.286 31.700 -0.192 0.000 0.906 125 I N 3.149 123.913 120.570 0.324 0.000 2.336 125 I HA 0.215 4.385 4.170 -0.000 0.000 0.292 125 I C 0.064 176.219 176.117 0.063 0.000 0.991 125 I CA -0.782 60.581 61.300 0.104 0.000 1.227 125 I CB 1.247 39.237 38.000 -0.015 0.000 1.366 125 I HN 0.029 nan 8.210 nan 0.000 0.466 126 V N 6.251 126.152 119.914 -0.021 0.000 2.328 126 V HA 0.245 4.365 4.120 -0.000 0.000 0.278 126 V C 0.353 176.382 176.094 -0.108 0.000 1.021 126 V CA -0.829 61.453 62.300 -0.031 0.000 0.838 126 V CB 1.427 33.235 31.823 -0.025 0.000 0.999 126 V HN 0.687 nan 8.190 nan 0.000 0.447 127 N N 4.269 122.942 118.700 -0.045 0.000 2.399 127 N HA 0.257 4.997 4.740 -0.000 0.000 0.259 127 N C 0.718 176.204 175.510 -0.040 0.000 1.160 127 N CA 0.235 53.247 53.050 -0.063 0.000 0.946 127 N CB 1.626 40.103 38.487 -0.017 0.000 1.156 127 N HN 0.754 nan 8.380 nan 0.000 0.489 128 A N 2.581 125.310 122.820 -0.153 0.000 2.251 128 A HA 0.464 4.784 4.320 -0.000 0.000 0.209 128 A C 0.743 178.359 177.584 0.053 0.000 1.187 128 A CA 0.374 52.391 52.037 -0.033 0.000 0.823 128 A CB -0.624 18.220 19.000 -0.260 0.000 0.846 128 A HN 0.871 nan 8.150 nan 0.000 0.486 129 G N -0.034 108.771 108.800 0.008 0.000 2.677 129 G HA2 0.298 4.258 3.960 -0.000 0.000 0.321 129 G HA3 0.298 4.258 3.960 -0.000 0.000 0.321 129 G C -1.972 172.942 174.900 0.023 0.000 1.449 129 G CA -0.821 44.307 45.100 0.045 0.000 1.064 129 G HN 0.033 nan 8.290 nan 0.000 0.627 130 D N 1.091 121.508 120.400 0.028 0.000 2.217 130 D HA 0.660 5.300 4.640 -0.000 0.000 0.243 130 D C 1.311 177.637 176.300 0.044 0.000 1.054 130 D CA 1.252 55.269 54.000 0.028 0.000 0.838 130 D CB 1.653 42.450 40.800 -0.005 0.000 1.162 130 D HN 1.296 nan 8.370 nan 0.000 0.472 131 G N 2.665 111.500 108.800 0.060 0.000 2.660 131 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.321 131 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.321 131 G C 1.024 175.954 174.900 0.051 0.000 1.246 131 G CA 0.773 45.904 45.100 0.052 0.000 1.000 131 G HN 0.747 nan 8.290 nan 0.000 0.550 132 A N 0.716 123.565 122.820 0.047 0.000 2.263 132 A HA 0.299 4.619 4.320 -0.000 0.000 0.205 132 A C 1.251 178.872 177.584 0.062 0.000 1.226 132 A CA 1.737 53.807 52.037 0.054 0.000 0.810 132 A CB -0.867 18.166 19.000 0.057 0.000 0.784 132 A HN 1.959 nan 8.150 nan 0.000 0.486 137 T N -2.576 112.081 114.554 0.172 0.000 3.155 137 T HA -0.138 4.212 4.350 -0.000 0.000 0.264 137 T C 1.405 176.177 174.700 0.120 0.000 1.160 137 T CA 1.529 63.724 62.100 0.159 0.000 1.075 137 T CB 0.108 69.107 68.868 0.217 0.000 0.921 137 T HN 0.437 nan 8.240 nan 0.000 0.533 138 Q N 1.811 121.689 119.800 0.132 0.000 2.135 138 Q HA -0.096 4.243 4.340 -0.000 0.000 0.204 138 Q C 2.160 178.250 176.000 0.151 0.000 0.981 138 Q CA 2.173 58.057 55.803 0.136 0.000 0.856 138 Q CB -1.168 27.657 28.738 0.146 0.000 0.902 138 Q HN 0.577 nan 8.270 nan 0.000 0.425 139 T N 0.770 115.407 114.554 0.138 0.000 2.788 139 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 139 T C 1.622 176.409 174.700 0.144 0.000 1.044 139 T CA 1.296 63.475 62.100 0.132 0.000 1.139 139 T CB -0.204 68.734 68.868 0.117 0.000 0.867 139 T HN 0.248 nan 8.240 nan 0.000 0.454 140 L N 0.585 121.891 121.223 0.139 0.000 2.046 140 L HA -0.042 4.297 4.340 -0.000 0.000 0.208 140 L C 2.449 179.429 176.870 0.183 0.000 1.077 140 L CA 1.121 56.048 54.840 0.144 0.000 0.747 140 L CB -0.644 41.477 42.059 0.103 0.000 0.896 140 L HN 0.297 nan 8.230 nan 0.000 0.432 141 L N -0.818 120.508 121.223 0.172 0.000 2.083 141 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 141 L C 2.169 179.200 176.870 0.269 0.000 1.083 141 L CA 1.088 56.063 54.840 0.225 0.000 0.752 141 L CB -0.914 41.246 42.059 0.169 0.000 0.899 141 L HN 0.281 nan 8.230 nan 0.000 0.433 142 D N 0.720 121.260 120.400 0.233 0.000 2.084 142 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 142 D C 2.504 178.912 176.300 0.180 0.000 0.985 142 D CA 1.073 55.218 54.000 0.241 0.000 0.826 142 D CB -0.310 40.642 40.800 0.253 0.000 0.978 142 D HN 0.224 nan 8.370 nan 0.000 0.456 143 L N -0.058 121.259 121.223 0.157 0.000 2.013 143 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 143 L C 2.431 179.388 176.870 0.145 0.000 1.073 143 L CA 0.995 55.900 54.840 0.108 0.000 0.753 143 L CB -0.447 41.687 42.059 0.125 0.000 0.890 143 L HN -0.009 nan 8.230 nan 0.000 0.432 144 F N 0.805 120.799 119.950 0.073 0.000 2.134 144 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 144 F C 2.459 178.312 175.800 0.088 0.000 1.097 144 F CA 2.003 60.052 58.000 0.082 0.000 1.264 144 F CB -0.611 38.458 39.000 0.114 0.000 1.001 144 F HN -0.045 nan 8.300 nan 0.000 0.479 145 T N 1.454 116.020 114.554 0.020 0.000 2.777 145 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 145 T C 2.198 176.827 174.700 -0.120 0.000 1.040 145 T CA 1.908 63.980 62.100 -0.047 0.000 1.141 145 T CB -0.446 68.535 68.868 0.188 0.000 0.868 145 T HN 0.273 nan 8.240 nan 0.000 0.444 146 I N 0.865 121.402 120.570 -0.056 0.000 2.179 146 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 146 I C 2.902 178.932 176.117 -0.144 0.000 1.088 146 I CA 1.379 62.623 61.300 -0.092 0.000 1.357 146 I CB -0.421 37.538 38.000 -0.067 0.000 1.051 146 I HN 0.279 nan 8.210 nan 0.000 0.409 147 Q N 0.757 120.473 119.800 -0.140 0.000 2.050 147 Q HA -0.292 4.048 4.340 -0.000 0.000 0.202 147 Q C 2.196 178.089 176.000 -0.178 0.000 0.980 147 Q CA 2.143 57.866 55.803 -0.134 0.000 0.840 147 Q CB -0.079 28.624 28.738 -0.059 0.000 0.898 147 Q HN 0.505 nan 8.270 nan 0.000 0.424 148 E N -0.521 119.495 120.200 -0.307 0.000 2.058 148 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 148 E C 1.853 178.308 176.600 -0.242 0.000 0.997 148 E CA 2.077 58.277 56.400 -0.333 0.000 0.801 148 E CB -0.131 29.237 29.700 -0.553 0.000 0.746 148 E HN 0.489 nan 8.360 nan 0.000 0.450 149 T N -1.901 112.486 114.554 -0.279 0.000 2.937 149 T HA -0.021 4.329 4.350 -0.000 0.000 0.260 149 T C 1.748 176.328 174.700 -0.200 0.000 1.051 149 T CA 0.550 62.473 62.100 -0.295 0.000 1.141 149 T CB 0.099 68.683 68.868 -0.473 0.000 0.879 149 T HN 0.062 nan 8.240 nan 0.000 0.459 150 Q N 0.722 120.421 119.800 -0.168 0.000 2.356 150 Q HA 0.304 4.644 4.340 -0.000 0.000 0.205 150 Q C 1.850 177.792 176.000 -0.097 0.000 0.901 150 Q CA 0.700 56.429 55.803 -0.123 0.000 0.938 150 Q CB 0.143 28.812 28.738 -0.115 0.000 1.081 150 Q HN 0.792 nan 8.270 nan 0.000 0.517 151 G N 2.567 111.307 108.800 -0.100 0.000 2.166 151 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 151 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 151 G C 0.193 175.061 174.900 -0.053 0.000 0.986 151 G CA 0.901 45.959 45.100 -0.070 0.000 0.683 151 G HN 0.458 nan 8.290 nan 0.000 0.527 152 R N -2.427 118.030 120.500 -0.072 0.000 2.774 152 R HA 0.600 4.940 4.340 -0.000 0.000 0.279 152 R C -0.372 175.850 176.300 -0.130 0.000 1.022 152 R CA -0.966 55.095 56.100 -0.064 0.000 0.855 152 R CB 0.102 30.379 30.300 -0.039 0.000 1.279 152 R HN 0.195 nan 8.270 nan 0.000 0.485 153 L N -0.113 121.004 121.223 -0.177 0.000 2.966 153 L HA 0.365 4.705 4.340 -0.000 0.000 0.262 153 L C -0.597 176.118 176.870 -0.259 0.000 1.165 153 L CA -0.141 54.452 54.840 -0.412 0.000 0.978 153 L CB 0.543 41.975 42.059 -1.044 0.000 1.337 153 L HN 0.540 nan 8.230 nan 0.000 0.563 154 D N 0.223 120.595 120.400 -0.047 0.000 2.228 154 D HA 0.230 4.870 4.640 -0.000 0.000 0.247 154 D C -0.057 176.238 176.300 -0.007 0.000 0.995 154 D CA -0.479 53.545 54.000 0.040 0.000 0.903 154 D CB 1.280 42.135 40.800 0.091 0.000 1.205 154 D HN -0.016 nan 8.370 nan 0.000 0.459 155 N N 0.057 118.757 118.700 0.000 0.000 2.714 155 N HA -0.165 4.575 4.740 -0.000 0.000 0.252 155 N C -0.620 174.873 175.510 -0.029 0.000 1.014 155 N CA 0.172 53.218 53.050 -0.008 0.000 0.735 155 N CB -0.632 37.857 38.487 0.002 0.000 0.924 155 N HN 0.338 nan 8.380 nan 0.000 0.540 156 I N 0.591 121.124 120.570 -0.062 0.000 2.392 156 I HA 0.230 4.400 4.170 -0.000 0.000 0.295 156 I C 0.267 176.344 176.117 -0.065 0.000 0.985 156 I CA -0.375 60.878 61.300 -0.078 0.000 1.221 156 I CB 1.450 39.377 38.000 -0.121 0.000 1.366 156 I HN 0.097 nan 8.210 nan 0.000 0.467 157 N N 6.765 125.455 118.700 -0.016 0.000 2.439 157 N HA 0.477 5.217 4.740 -0.000 0.000 0.249 157 N C -0.697 174.842 175.510 0.049 0.000 1.003 157 N CA -0.151 52.950 53.050 0.084 0.000 0.942 157 N CB 1.684 40.218 38.487 0.079 0.000 1.115 157 N HN 0.556 nan 8.380 nan 0.000 0.505 158 I N 0.842 121.473 120.570 0.102 0.000 2.582 158 I HA 0.696 4.866 4.170 -0.000 0.000 0.292 158 I C -1.112 175.165 176.117 0.266 0.000 1.066 158 I CA -0.900 60.459 61.300 0.099 0.000 1.053 158 I CB 1.527 39.536 38.000 0.015 0.000 1.241 158 I HN 0.442 nan 8.210 nan 0.000 0.421 159 A N 8.121 131.066 122.820 0.209 0.000 2.318 159 A HA 0.795 5.115 4.320 -0.000 0.000 0.324 159 A C -0.901 176.861 177.584 0.297 0.000 1.170 159 A CA -0.644 51.551 52.037 0.263 0.000 0.810 159 A CB 1.136 20.197 19.000 0.101 0.000 1.198 159 A HN 0.772 nan 8.150 nan 0.000 0.484 160 M N 2.694 122.519 119.600 0.376 0.000 2.227 160 M HA 0.485 4.965 4.480 -0.000 0.000 0.335 160 M C -1.142 175.354 176.300 0.327 0.000 1.053 160 M CA -0.461 55.073 55.300 0.389 0.000 0.973 160 M CB 1.942 34.795 32.600 0.422 0.000 1.623 160 M HN 0.376 nan 8.290 nan 0.000 0.434 161 V N 2.504 122.569 119.914 0.252 0.000 2.656 161 V HA 0.982 5.102 4.120 -0.000 0.000 0.307 161 V C 0.339 176.513 176.094 0.134 0.000 1.051 161 V CA -0.103 62.305 62.300 0.181 0.000 0.893 161 V CB 1.398 33.303 31.823 0.136 0.000 0.999 161 V HN 1.118 nan 8.190 nan 0.000 0.426 162 G N 4.080 112.948 108.800 0.115 0.000 2.253 162 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.190 162 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.190 162 G C -1.036 173.911 174.900 0.079 0.000 1.274 162 G CA -0.050 45.102 45.100 0.086 0.000 1.275 162 G HN 0.760 nan 8.290 nan 0.000 0.518 163 D N 1.612 122.054 120.400 0.071 0.000 2.441 163 D HA 0.505 5.144 4.640 -0.000 0.000 0.221 163 D C 1.592 177.911 176.300 0.032 0.000 1.156 163 D CA -0.320 53.725 54.000 0.075 0.000 0.896 163 D CB 0.252 41.124 40.800 0.121 0.000 1.028 163 D HN 0.365 nan 8.370 nan 0.000 0.509 164 L N 3.144 124.366 121.223 -0.002 0.000 2.558 164 L HA 0.108 4.448 4.340 -0.000 0.000 0.225 164 L C 2.195 179.038 176.870 -0.046 0.000 1.128 164 L CA 0.120 54.926 54.840 -0.057 0.000 0.868 164 L CB 0.034 42.024 42.059 -0.115 0.000 1.006 164 L HN 0.337 nan 8.230 nan 0.000 0.454 165 K N 0.323 120.665 120.400 -0.097 0.000 2.044 165 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 165 K C 1.487 177.933 176.600 -0.256 0.000 1.049 165 K CA 1.390 57.535 56.287 -0.237 0.000 0.945 165 K CB 0.080 32.277 32.500 -0.504 0.000 0.724 165 K HN 0.161 nan 8.250 nan 0.000 0.440 166 Y N -0.448 119.851 120.300 -0.001 0.000 2.458 166 Y HA 0.285 4.835 4.550 -0.000 0.000 0.256 166 Y C 0.978 176.782 175.900 -0.160 0.000 1.159 166 Y CA -0.237 57.846 58.100 -0.028 0.000 1.261 166 Y CB 0.659 39.117 38.460 -0.004 0.000 1.119 166 Y HN 0.020 nan 8.280 nan 0.000 0.524 167 G N 1.166 109.871 108.800 -0.157 0.000 2.690 167 G HA2 0.060 4.020 3.960 -0.000 0.000 0.294 167 G HA3 0.060 4.020 3.960 -0.000 0.000 0.294 167 G C 0.865 175.462 174.900 -0.504 0.000 0.793 167 G CA -0.377 44.589 45.100 -0.223 0.000 1.818 167 G HN 0.349 nan 8.290 nan 0.000 0.515 168 R N 1.015 121.332 120.500 -0.305 0.000 2.193 168 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 168 R C 2.431 178.679 176.300 -0.087 0.000 1.110 168 R CA 1.491 57.464 56.100 -0.213 0.000 0.988 168 R CB -0.066 30.234 30.300 -0.000 0.000 0.871 168 R HN 0.511 nan 8.270 nan 0.000 0.458 169 T N 0.768 115.292 114.554 -0.050 0.000 2.622 169 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 169 T C 2.084 176.774 174.700 -0.016 0.000 1.047 169 T CA 1.836 63.955 62.100 0.031 0.000 1.159 169 T CB -0.521 68.413 68.868 0.110 0.000 0.863 169 T HN 0.251 nan 8.240 nan 0.000 0.422 170 V N 0.570 120.450 119.914 -0.057 0.000 2.407 170 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 170 V C 2.140 178.219 176.094 -0.026 0.000 1.055 170 V CA 1.801 64.049 62.300 -0.087 0.000 1.049 170 V CB -1.473 30.330 31.823 -0.032 0.000 0.662 170 V HN 0.625 nan 8.190 nan 0.000 0.455 171 H N 1.900 120.919 119.070 -0.085 0.000 2.290 171 H HA -0.131 4.425 4.556 -0.000 0.000 0.298 171 H C 2.753 178.046 175.328 -0.059 0.000 1.087 171 H CA 1.844 57.826 56.048 -0.109 0.000 1.291 171 H CB -0.121 29.606 29.762 -0.058 0.000 1.369 171 H HN 0.675 nan 8.280 nan 0.000 0.492 172 S N 0.900 116.671 115.700 0.119 0.000 2.383 172 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 172 S C 2.166 176.808 174.600 0.070 0.000 1.026 172 S CA 0.948 59.203 58.200 0.092 0.000 0.981 172 S CB -0.408 62.849 63.200 0.095 0.000 0.818 172 S HN 0.240 nan 8.310 nan 0.000 0.472 173 L N 2.202 123.443 121.223 0.030 0.000 2.093 173 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 173 L C 2.421 179.339 176.870 0.079 0.000 1.085 173 L CA 2.069 56.919 54.840 0.017 0.000 0.755 173 L CB -1.403 40.572 42.059 -0.139 0.000 0.904 173 L HN 0.329 nan 8.230 nan 0.000 0.435 174 T N -0.908 113.664 114.554 0.031 0.000 2.777 174 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 174 T C 1.822 176.533 174.700 0.018 0.000 1.040 174 T CA 1.656 63.734 62.100 -0.038 0.000 1.141 174 T CB -0.124 68.590 68.868 -0.257 0.000 0.868 174 T HN 0.444 nan 8.240 nan 0.000 0.444 175 Q N 0.443 120.253 119.800 0.017 0.000 2.124 175 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 175 Q C 2.638 178.711 176.000 0.123 0.000 0.977 175 Q CA 1.464 57.295 55.803 0.047 0.000 0.850 175 Q CB -0.267 28.499 28.738 0.046 0.000 0.901 175 Q HN 0.548 nan 8.270 nan 0.000 0.429 176 A N 0.497 123.412 122.820 0.158 0.000 1.872 176 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 176 A C 1.990 179.797 177.584 0.371 0.000 1.187 176 A CA 0.940 53.115 52.037 0.229 0.000 0.614 176 A CB -0.561 18.564 19.000 0.209 0.000 0.826 176 A HN 0.297 nan 8.150 nan 0.000 0.442 177 L N -0.670 120.764 121.223 0.352 0.000 2.201 177 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 177 L C 2.789 179.946 176.870 0.479 0.000 1.105 177 L CA 0.724 55.809 54.840 0.409 0.000 0.775 177 L CB -0.330 41.925 42.059 0.327 0.000 0.913 177 L HN 0.432 nan 8.230 nan 0.000 0.440 178 A N -0.272 122.789 122.820 0.401 0.000 2.209 178 A HA -0.121 4.199 4.320 -0.000 0.000 0.212 178 A C 2.047 179.745 177.584 0.191 0.000 1.158 178 A CA 0.914 53.131 52.037 0.299 0.000 0.742 178 A CB -0.266 18.848 19.000 0.189 0.000 0.790 178 A HN 0.328 nan 8.150 nan 0.000 0.472 179 K N -1.327 119.182 120.400 0.182 0.000 2.444 179 K HA 0.198 4.518 4.320 -0.000 0.000 0.193 179 K C -0.643 175.831 176.600 -0.209 0.000 1.024 179 K CA 0.091 56.351 56.287 -0.045 0.000 1.077 179 K CB 0.086 32.493 32.500 -0.156 0.000 0.833 179 K HN 0.502 nan 8.250 nan 0.000 0.517 180 F N 0.689 120.677 119.950 0.063 0.000 2.518 180 F HA 0.263 4.790 4.527 -0.000 0.000 0.338 180 F C 0.357 176.177 175.800 0.032 0.000 1.065 180 F CA -1.215 56.810 58.000 0.042 0.000 1.012 180 F CB 0.914 39.936 39.000 0.036 0.000 1.297 180 F HN -0.192 nan 8.300 nan 0.000 0.489 181 N N -0.470 118.361 118.700 0.218 0.000 2.473 181 N HA 0.409 5.149 4.740 -0.000 0.000 0.291 181 N C 0.354 175.911 175.510 0.079 0.000 1.083 181 N CA 0.104 53.221 53.050 0.112 0.000 0.951 181 N CB 1.288 39.823 38.487 0.080 0.000 1.164 181 N HN 0.920 nan 8.380 nan 0.000 0.480 182 G N 0.934 109.761 108.800 0.044 0.000 2.225 182 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.267 182 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.267 182 G C -0.351 174.541 174.900 -0.014 0.000 1.024 182 G CA -0.130 44.978 45.100 0.013 0.000 0.784 182 G HN 0.595 nan 8.290 nan 0.000 0.507 183 N N -0.025 118.650 118.700 -0.043 0.000 2.530 183 N HA 0.436 5.176 4.740 -0.000 0.000 0.277 183 N C -0.195 175.180 175.510 -0.225 0.000 1.168 183 N CA -0.050 52.900 53.050 -0.167 0.000 0.979 183 N CB 0.844 39.162 38.487 -0.282 0.000 1.141 183 N HN 0.570 nan 8.380 nan 0.000 0.459 184 H N 0.989 119.830 119.070 -0.381 0.000 2.646 184 H HA 0.353 4.909 4.556 -0.000 0.000 0.328 184 H C -1.037 173.968 175.328 -0.537 0.000 0.998 184 H CA -0.697 55.125 56.048 -0.375 0.000 1.225 184 H CB 0.433 30.045 29.762 -0.249 0.000 1.457 184 H HN 0.305 nan 8.280 nan 0.000 0.505 185 F N 5.215 125.095 119.950 -0.117 0.000 2.408 185 F HA 0.273 4.800 4.527 -0.000 0.000 0.344 185 F C -0.695 174.780 175.800 -0.542 0.000 1.112 185 F CA -0.540 57.262 58.000 -0.331 0.000 1.096 185 F CB 0.705 39.303 39.000 -0.671 0.000 1.129 185 F HN 0.461 nan 8.300 nan 0.000 0.486 186 F N 4.069 124.001 119.950 -0.031 0.000 2.308 186 F HA 0.387 4.914 4.527 -0.000 0.000 0.370 186 F C -0.727 175.139 175.800 0.110 0.000 1.100 186 F CA -0.814 57.226 58.000 0.068 0.000 1.108 186 F CB 0.307 39.333 39.000 0.044 0.000 1.293 186 F HN 0.175 nan 8.300 nan 0.000 0.478 187 F N 4.548 124.742 119.950 0.407 0.000 2.404 187 F HA 0.417 4.944 4.527 -0.000 0.000 0.358 187 F C 0.261 176.216 175.800 0.259 0.000 1.120 187 F CA -1.335 56.824 58.000 0.264 0.000 1.144 187 F CB 0.446 39.535 39.000 0.149 0.000 1.133 187 F HN 0.221 nan 8.300 nan 0.000 0.495 188 I N 3.919 124.735 120.570 0.410 0.000 2.390 188 I HA 0.709 4.879 4.170 -0.000 0.000 0.283 188 I C -0.291 175.949 176.117 0.206 0.000 1.016 188 I CA -0.504 60.970 61.300 0.290 0.000 1.151 188 I CB 1.018 39.159 38.000 0.236 0.000 1.293 188 I HN 0.656 nan 8.210 nan 0.000 0.458 189 A N 6.883 129.802 122.820 0.165 0.000 2.604 189 A HA 0.832 5.152 4.320 -0.000 0.000 0.295 189 A C -2.907 174.730 177.584 0.087 0.000 1.067 189 A CA -1.245 50.859 52.037 0.111 0.000 0.683 189 A CB 1.303 20.352 19.000 0.082 0.000 1.281 189 A HN 0.380 nan 8.150 nan 0.000 0.407 190 P HA 0.088 nan 4.420 nan 0.000 0.267 190 P C 0.303 177.632 177.300 0.048 0.000 1.201 190 P CA 0.158 63.294 63.100 0.060 0.000 0.775 190 P CB 0.613 32.348 31.700 0.058 0.000 0.854 191 D N 2.404 122.829 120.400 0.043 0.000 2.126 191 D HA -0.219 4.421 4.640 -0.000 0.000 0.190 191 D C 1.619 177.931 176.300 0.019 0.000 1.001 191 D CA 2.207 56.225 54.000 0.031 0.000 0.841 191 D CB -0.445 40.373 40.800 0.030 0.000 0.949 191 D HN 0.343 nan 8.370 nan 0.000 0.446 192 A N -0.351 122.486 122.820 0.027 0.000 2.172 192 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 192 A C 1.881 179.474 177.584 0.015 0.000 1.154 192 A CA 0.494 52.546 52.037 0.026 0.000 0.701 192 A CB -0.310 18.718 19.000 0.046 0.000 0.789 192 A HN 0.390 nan 8.150 nan 0.000 0.465 193 L N -0.006 121.227 121.223 0.017 0.000 3.062 193 L HA 0.348 4.687 4.340 -0.000 0.000 0.255 193 L C 0.798 177.642 176.870 -0.044 0.000 1.274 193 L CA -0.547 54.292 54.840 -0.002 0.000 1.047 193 L CB -0.069 42.025 42.059 0.058 0.000 1.402 193 L HN 0.315 nan 8.230 nan 0.000 0.550 194 A N 0.610 123.393 122.820 -0.062 0.000 2.425 194 A HA 0.250 4.570 4.320 -0.000 0.000 0.242 194 A C 0.203 177.682 177.584 -0.174 0.000 1.077 194 A CA -0.342 51.642 52.037 -0.089 0.000 0.781 194 A CB 0.244 19.202 19.000 -0.071 0.000 1.020 194 A HN 0.326 nan 8.150 nan 0.000 0.494 195 M N 2.938 122.372 119.600 -0.278 0.000 2.269 195 M HA 0.262 4.742 4.480 -0.000 0.000 0.350 195 M C -2.175 173.871 176.300 -0.423 0.000 1.429 195 M CA -1.764 53.258 55.300 -0.464 0.000 1.063 195 M CB -0.199 31.821 32.600 -0.967 0.000 1.841 195 M HN 0.334 nan 8.290 nan 0.000 0.455 196 P HA 0.090 nan 4.420 nan 0.000 0.267 196 P C -0.194 176.859 177.300 -0.412 0.000 1.200 196 P CA 0.117 62.989 63.100 -0.381 0.000 0.772 196 P CB 0.352 31.802 31.700 -0.417 0.000 0.855 197 A N 3.199 125.892 122.820 -0.211 0.000 1.948 197 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 197 A C 1.958 179.443 177.584 -0.165 0.000 1.177 197 A CA 2.076 54.019 52.037 -0.157 0.000 0.636 197 A CB -1.884 17.081 19.000 -0.059 0.000 0.815 197 A HN 0.776 nan 8.150 nan 0.000 0.449 198 Y N -1.157 119.036 120.300 -0.179 0.000 2.352 198 Y HA -0.069 4.481 4.550 -0.000 0.000 0.292 198 Y C 1.773 177.551 175.900 -0.202 0.000 1.136 198 Y CA 0.807 58.808 58.100 -0.165 0.000 1.227 198 Y CB -0.396 37.972 38.460 -0.153 0.000 0.991 198 Y HN 0.195 nan 8.280 nan 0.000 0.545 199 I N 0.894 120.899 120.570 -0.942 0.000 2.233 199 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 199 I C 2.426 178.249 176.117 -0.490 0.000 1.093 199 I CA 1.090 61.930 61.300 -0.767 0.000 1.380 199 I CB -1.001 36.443 38.000 -0.927 0.000 1.067 199 I HN 0.384 nan 8.210 nan 0.000 0.413 200 L N 0.291 121.213 121.223 -0.503 0.000 2.083 200 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 200 L C 2.657 179.380 176.870 -0.245 0.000 1.083 200 L CA 1.375 55.916 54.840 -0.498 0.000 0.752 200 L CB -0.746 41.038 42.059 -0.458 0.000 0.899 200 L HN 0.382 nan 8.230 nan 0.000 0.433 201 Q N 0.110 119.815 119.800 -0.158 0.000 2.096 201 Q HA -0.282 4.058 4.340 -0.000 0.000 0.204 201 Q C 2.368 178.340 176.000 -0.048 0.000 0.982 201 Q CA 1.796 57.563 55.803 -0.059 0.000 0.850 201 Q CB -0.107 28.613 28.738 -0.029 0.000 0.901 201 Q HN 0.413 nan 8.270 nan 0.000 0.422 202 M N 0.387 119.936 119.600 -0.085 0.000 2.132 202 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 202 M C 1.872 178.150 176.300 -0.037 0.000 1.065 202 M CA 1.412 56.680 55.300 -0.053 0.000 1.122 202 M CB -0.445 32.114 32.600 -0.068 0.000 1.365 202 M HN 0.395 nan 8.290 nan 0.000 0.411 203 L N 0.021 121.199 121.223 -0.075 0.000 2.017 203 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 203 L C 2.327 179.247 176.870 0.083 0.000 1.073 203 L CA 1.505 56.348 54.840 0.006 0.000 0.745 203 L CB -0.837 41.195 42.059 -0.045 0.000 0.894 203 L HN 0.340 nan 8.230 nan 0.000 0.432 204 E N 0.000 120.256 120.200 0.093 0.000 2.077 204 E HA -0.292 4.057 4.350 -0.000 0.000 0.193 204 E C 2.064 178.699 176.600 0.058 0.000 0.989 204 E CA 1.402 57.872 56.400 0.116 0.000 0.800 204 E CB -0.070 29.703 29.700 0.121 0.000 0.746 204 E HN 0.473 nan 8.360 nan 0.000 0.452 205 E N 1.285 121.506 120.200 0.035 0.000 2.153 205 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 205 E C 1.433 178.048 176.600 0.026 0.000 0.988 205 E CA 0.992 57.406 56.400 0.024 0.000 0.811 205 E CB 0.162 29.870 29.700 0.014 0.000 0.746 205 E HN 0.016 nan 8.360 nan 0.000 0.466 206 K N 0.285 120.706 120.400 0.034 0.000 2.444 206 K HA 0.006 4.326 4.320 -0.000 0.000 0.193 206 K C -0.490 176.135 176.600 0.043 0.000 1.024 206 K CA 0.439 56.749 56.287 0.038 0.000 1.077 206 K CB 0.250 32.780 32.500 0.050 0.000 0.833 206 K HN 0.157 nan 8.250 nan 0.000 0.517 207 E N 1.120 121.346 120.200 0.044 0.000 2.360 207 E HA -0.206 4.144 4.350 -0.000 0.000 0.238 207 E C -0.657 175.968 176.600 0.041 0.000 1.186 207 E CA 0.259 56.679 56.400 0.034 0.000 0.719 207 E CB -1.014 28.694 29.700 0.014 0.000 1.236 207 E HN 0.220 nan 8.360 nan 0.000 0.386 208 I N 1.218 121.839 120.570 0.086 0.000 2.331 208 I HA 0.154 4.324 4.170 -0.000 0.000 0.292 208 I C 0.944 177.135 176.117 0.124 0.000 0.998 208 I CA -0.252 61.118 61.300 0.117 0.000 1.267 208 I CB 1.146 39.274 38.000 0.212 0.000 1.386 208 I HN 0.137 nan 8.210 nan 0.000 0.476 209 E N 7.270 127.451 120.200 -0.031 0.000 2.344 209 E HA 0.222 4.572 4.350 -0.000 0.000 0.270 209 E C -1.567 174.921 176.600 -0.188 0.000 1.021 209 E CA -0.107 56.149 56.400 -0.241 0.000 0.887 209 E CB 0.618 30.002 29.700 -0.527 0.000 0.997 209 E HN 0.508 nan 8.360 nan 0.000 0.429 210 Y N 0.655 120.784 120.300 -0.285 0.000 2.562 210 Y HA 0.616 5.166 4.550 -0.000 0.000 0.345 210 Y C -1.214 174.548 175.900 -0.231 0.000 1.045 210 Y CA -1.100 56.843 58.100 -0.262 0.000 1.028 210 Y CB 1.241 39.612 38.460 -0.148 0.000 1.297 210 Y HN 0.349 nan 8.280 nan 0.000 0.463 211 S N 2.301 117.920 115.700 -0.135 0.000 2.546 211 S HA 0.772 5.242 4.470 -0.000 0.000 0.274 211 S C -1.878 172.698 174.600 -0.040 0.000 1.121 211 S CA -0.815 57.300 58.200 -0.142 0.000 0.887 211 S CB 1.910 65.064 63.200 -0.077 0.000 1.094 211 S HN 0.653 nan 8.310 nan 0.000 0.474 212 L N 3.396 124.527 121.223 -0.154 0.000 2.309 212 L HA 0.622 4.962 4.340 -0.000 0.000 0.282 212 L C 0.145 176.792 176.870 -0.371 0.000 1.036 212 L CA 0.041 54.854 54.840 -0.045 0.000 0.806 212 L CB 0.921 43.026 42.059 0.077 0.000 1.220 212 L HN 0.781 nan 8.230 nan 0.000 0.429 213 H N 1.319 120.498 119.070 0.182 0.000 2.946 213 H HA 0.353 4.909 4.556 -0.000 0.000 0.365 213 H C -0.287 175.111 175.328 0.117 0.000 1.197 213 H CA -0.546 55.585 56.048 0.139 0.000 1.131 213 H CB 2.151 32.001 29.762 0.148 0.000 1.849 213 H HN 0.591 nan 8.280 nan 0.000 0.555 214 E N 0.405 120.735 120.200 0.216 0.000 2.364 214 E HA 0.145 4.495 4.350 -0.000 0.000 0.196 214 E C -0.221 176.451 176.600 0.121 0.000 0.990 214 E CA 0.299 56.783 56.400 0.140 0.000 0.886 214 E CB 0.708 30.468 29.700 0.099 0.000 0.866 214 E HN 0.257 nan 8.360 nan 0.000 0.493 215 S N -0.128 115.646 115.700 0.123 0.000 2.595 215 S HA 0.255 4.725 4.470 -0.000 0.000 0.281 215 S C 0.257 174.876 174.600 0.032 0.000 1.117 215 S CA -0.654 57.588 58.200 0.069 0.000 0.873 215 S CB 2.120 65.347 63.200 0.044 0.000 1.108 215 S HN 0.116 nan 8.310 nan 0.000 0.477 216 L N 1.277 122.506 121.223 0.009 0.000 2.162 216 L HA 0.240 4.580 4.340 -0.000 0.000 0.205 216 L C 1.087 177.908 176.870 -0.082 0.000 1.086 216 L CA 1.098 55.920 54.840 -0.031 0.000 0.778 216 L CB -0.141 41.913 42.059 -0.008 0.000 0.928 216 L HN 0.704 nan 8.230 nan 0.000 0.446 217 E N 0.158 120.321 120.200 -0.062 0.000 2.718 217 E HA -0.135 4.215 4.350 -0.000 0.000 0.263 217 E C 0.246 176.782 176.600 -0.107 0.000 1.434 217 E CA 0.585 56.936 56.400 -0.082 0.000 1.106 217 E CB 0.197 29.866 29.700 -0.052 0.000 1.029 217 E HN 0.291 nan 8.360 nan 0.000 0.631 218 E N -2.472 117.664 120.200 -0.108 0.000 3.680 218 E HA -0.298 4.052 4.350 -0.000 0.000 0.309 218 E C 0.688 177.166 176.600 -0.203 0.000 0.793 218 E CA 0.781 57.110 56.400 -0.119 0.000 1.083 218 E CB -1.483 28.161 29.700 -0.094 0.000 1.548 218 E HN 0.366 nan 8.360 nan 0.000 0.456 219 V N -5.546 114.200 119.914 -0.280 0.000 3.332 219 V HA 0.157 4.277 4.120 -0.000 0.000 0.263 219 V C 1.680 177.513 176.094 -0.435 0.000 1.562 219 V CA 0.322 62.347 62.300 -0.457 0.000 1.040 219 V CB 0.359 31.791 31.823 -0.651 0.000 0.857 219 V HN 0.063 nan 8.190 nan 0.000 0.428 220 V N 1.438 121.170 119.914 -0.303 0.000 2.282 220 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 220 V C 0.297 176.226 176.094 -0.275 0.000 1.057 220 V CA 3.343 65.476 62.300 -0.279 0.000 1.032 220 V CB -1.747 29.944 31.823 -0.221 0.000 0.645 220 V HN 0.475 nan 8.190 nan 0.000 0.447 221 P HA -0.139 nan 4.420 nan 0.000 0.221 221 P C 1.311 178.490 177.300 -0.203 0.000 1.145 221 P CA 1.251 64.240 63.100 -0.186 0.000 0.795 221 P CB -0.059 31.558 31.700 -0.138 0.000 0.775 222 E N -1.236 118.793 120.200 -0.286 0.000 2.479 222 E HA 0.082 4.432 4.350 -0.000 0.000 0.193 222 E C 0.343 176.741 176.600 -0.337 0.000 1.049 222 E CA -0.088 56.133 56.400 -0.297 0.000 0.870 222 E CB -0.018 29.457 29.700 -0.374 0.000 0.944 222 E HN 0.307 nan 8.360 nan 0.000 0.492 223 L N 1.539 122.552 121.223 -0.350 0.000 2.326 223 L HA 0.143 4.483 4.340 -0.000 0.000 0.278 223 L C 0.811 177.579 176.870 -0.170 0.000 1.092 223 L CA -0.408 54.258 54.840 -0.289 0.000 0.810 223 L CB 0.913 42.794 42.059 -0.297 0.000 1.153 223 L HN -0.075 nan 8.230 nan 0.000 0.439 224 D N 1.874 122.203 120.400 -0.118 0.000 2.277 224 D HA 0.218 4.858 4.640 -0.000 0.000 0.209 224 D C 0.318 176.574 176.300 -0.072 0.000 0.970 224 D CA 1.030 54.978 54.000 -0.086 0.000 0.874 224 D CB 1.078 41.835 40.800 -0.072 0.000 0.982 224 D HN 0.150 nan 8.370 nan 0.000 0.504 225 I N 1.346 121.884 120.570 -0.054 0.000 2.619 225 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 225 I C -1.017 175.115 176.117 0.025 0.000 1.100 225 I CA -0.871 60.427 61.300 -0.003 0.000 1.043 225 I CB 2.607 40.629 38.000 0.035 0.000 1.239 225 I HN -0.194 nan 8.210 nan 0.000 0.420 226 L N 7.470 128.722 121.223 0.049 0.000 2.318 226 L HA 0.445 4.785 4.340 -0.000 0.000 0.277 226 L C -1.569 175.393 176.870 0.154 0.000 1.008 226 L CA -0.388 54.496 54.840 0.073 0.000 0.846 226 L CB 1.080 43.141 42.059 0.003 0.000 1.220 226 L HN 0.449 nan 8.230 nan 0.000 0.423 227 Y N 6.214 126.563 120.300 0.082 0.000 2.385 227 Y HA 0.590 5.140 4.550 -0.000 0.000 0.341 227 Y C -0.386 175.556 175.900 0.071 0.000 0.965 227 Y CA -0.641 57.513 58.100 0.090 0.000 1.180 227 Y CB 0.813 39.337 38.460 0.107 0.000 1.139 227 Y HN 0.516 nan 8.280 nan 0.000 0.502 228 M N 4.538 124.047 119.600 -0.152 0.000 2.409 228 M HA 0.476 4.956 4.480 -0.000 0.000 0.329 228 M C 0.103 176.189 176.300 -0.356 0.000 1.180 228 M CA -0.328 54.920 55.300 -0.087 0.000 1.053 228 M CB 1.430 34.064 32.600 0.056 0.000 1.586 228 M HN 0.720 nan 8.290 nan 0.000 0.461 250 L N 7.837 129.073 121.223 0.021 0.000 2.464 250 L HA 0.572 4.912 4.340 -0.000 0.000 0.264 250 L C -0.278 176.601 176.870 0.016 0.000 1.199 250 L CA 0.697 55.548 54.840 0.019 0.000 0.818 250 L CB 0.635 42.710 42.059 0.027 0.000 1.102 250 L HN 0.634 nan 8.230 nan 0.000 0.473 251 R N 1.130 121.642 120.500 0.020 0.000 2.716 251 R HA 0.228 4.568 4.340 -0.000 0.000 0.271 251 R C 0.370 176.691 176.300 0.035 0.000 1.028 251 R CA -0.291 55.824 56.100 0.025 0.000 0.883 251 R CB 1.204 31.515 30.300 0.018 0.000 1.250 251 R HN 0.599 nan 8.270 nan 0.000 0.465 252 S N 0.312 116.040 115.700 0.048 0.000 2.368 252 S HA -0.164 4.306 4.470 -0.000 0.000 0.224 252 S C 1.774 176.399 174.600 0.043 0.000 1.029 252 S CA 2.161 60.400 58.200 0.065 0.000 0.988 252 S CB -0.201 63.044 63.200 0.075 0.000 0.838 252 S HN 0.702 nan 8.310 nan 0.000 0.462 253 S N 1.540 117.257 115.700 0.029 0.000 2.392 253 S HA -0.220 4.250 4.470 -0.000 0.000 0.232 253 S C 1.479 176.079 174.600 -0.000 0.000 1.041 253 S CA 1.700 59.910 58.200 0.016 0.000 1.026 253 S CB -0.972 62.235 63.200 0.012 0.000 0.845 253 S HN 0.560 nan 8.310 nan 0.000 0.465 254 D N 2.236 122.632 120.400 -0.006 0.000 2.218 254 D HA -0.026 4.614 4.640 -0.000 0.000 0.204 254 D C 1.406 177.668 176.300 -0.063 0.000 0.976 254 D CA 1.167 55.150 54.000 -0.029 0.000 0.853 254 D CB -0.261 40.524 40.800 -0.023 0.000 0.939 254 D HN 0.671 nan 8.370 nan 0.000 0.481 255 L N -0.485 120.699 121.223 -0.066 0.000 2.912 255 L HA 0.312 4.651 4.340 -0.000 0.000 0.240 255 L C 1.805 178.609 176.870 -0.110 0.000 1.262 255 L CA -0.209 54.539 54.840 -0.154 0.000 1.058 255 L CB 0.067 41.963 42.059 -0.271 0.000 1.383 255 L HN -0.260 nan 8.230 nan 0.000 0.512 256 T N 0.793 115.316 114.554 -0.051 0.000 2.665 256 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 256 T C 1.386 176.070 174.700 -0.026 0.000 1.035 256 T CA 1.933 64.024 62.100 -0.015 0.000 1.151 256 T CB -0.200 68.660 68.868 -0.013 0.000 0.862 256 T HN 0.641 nan 8.240 nan 0.000 0.438 257 G N 0.550 109.309 108.800 -0.068 0.000 3.959 257 G HA2 0.616 4.576 3.960 -0.000 0.000 0.298 257 G HA3 0.616 4.576 3.960 -0.000 0.000 0.298 257 G C 0.180 175.014 174.900 -0.110 0.000 1.211 257 G CA 0.174 45.234 45.100 -0.067 0.000 1.001 257 G HN 0.735 nan 8.290 nan 0.000 0.561 258 A N 0.386 123.104 122.820 -0.170 0.000 2.425 258 A HA 0.549 4.869 4.320 -0.000 0.000 0.242 258 A C 0.791 178.301 177.584 -0.122 0.000 1.077 258 A CA -0.379 51.490 52.037 -0.280 0.000 0.781 258 A CB 0.422 18.964 19.000 -0.764 0.000 1.020 258 A HN 0.466 nan 8.150 nan 0.000 0.494 259 R N 0.168 120.594 120.500 -0.123 0.000 2.641 259 R HA 0.066 4.406 4.340 -0.000 0.000 0.269 259 R C -0.076 176.253 176.300 0.048 0.000 1.074 259 R CA -0.363 55.709 56.100 -0.046 0.000 1.133 259 R CB 0.323 30.577 30.300 -0.077 0.000 1.029 259 R HN 0.818 nan 8.270 nan 0.000 0.488 260 D N 1.516 121.949 120.400 0.054 0.000 2.182 260 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 260 D C 1.060 177.401 176.300 0.068 0.000 0.986 260 D CA 1.661 55.709 54.000 0.080 0.000 0.847 260 D CB -0.037 40.778 40.800 0.025 0.000 0.942 260 D HN 0.650 nan 8.370 nan 0.000 0.467 261 N N -0.102 118.611 118.700 0.021 0.000 2.322 261 N HA -0.005 4.735 4.740 -0.000 0.000 0.194 261 N C 0.436 175.940 175.510 -0.009 0.000 1.126 261 N CA -0.294 52.747 53.050 -0.014 0.000 0.845 261 N CB -0.006 38.454 38.487 -0.045 0.000 0.976 261 N HN 0.025 nan 8.380 nan 0.000 0.475 262 L N 0.903 122.155 121.223 0.048 0.000 2.506 262 L HA 0.193 4.532 4.340 -0.000 0.000 0.281 262 L C -0.483 176.428 176.870 0.068 0.000 1.228 262 L CA 0.619 55.468 54.840 0.015 0.000 0.850 262 L CB 0.434 42.432 42.059 -0.102 0.000 1.110 262 L HN 0.091 nan 8.230 nan 0.000 0.496 263 K N 4.167 124.568 120.400 0.001 0.000 2.513 263 K HA 0.444 4.764 4.320 -0.000 0.000 0.251 263 K C -1.475 175.155 176.600 0.051 0.000 0.939 263 K CA -0.616 55.679 56.287 0.013 0.000 0.793 263 K CB 1.958 34.381 32.500 -0.128 0.000 1.241 263 K HN 0.399 nan 8.250 nan 0.000 0.431 264 V N 3.933 123.906 119.914 0.099 0.000 2.465 264 V HA 0.399 4.519 4.120 -0.000 0.000 0.279 264 V C -0.244 175.948 176.094 0.163 0.000 1.045 264 V CA -0.736 61.640 62.300 0.127 0.000 0.938 264 V CB 1.027 32.961 31.823 0.183 0.000 0.986 264 V HN 0.476 nan 8.190 nan 0.000 0.467 265 L N 4.263 125.574 121.223 0.146 0.000 2.371 265 L HA 0.721 5.061 4.340 -0.000 0.000 0.262 265 L C -0.479 176.340 176.870 -0.085 0.000 1.006 265 L CA -0.454 54.445 54.840 0.099 0.000 0.818 265 L CB 1.879 44.002 42.059 0.106 0.000 1.354 265 L HN 0.725 nan 8.230 nan 0.000 0.415 266 H N 2.580 121.519 119.070 -0.218 0.000 3.129 266 H HA 0.278 4.834 4.556 -0.000 0.000 0.342 266 H C -2.532 172.663 175.328 -0.222 0.000 1.092 266 H CA -1.054 54.779 56.048 -0.357 0.000 1.310 266 H CB 3.143 32.725 29.762 -0.300 0.000 1.932 266 H HN 0.321 nan 8.280 nan 0.000 0.507 267 P HA -0.013 nan 4.420 nan 0.000 0.221 267 P C 0.045 177.449 177.300 0.174 0.000 1.150 267 P CA 0.537 63.670 63.100 0.055 0.000 0.800 267 P CB 1.179 32.900 31.700 0.034 0.000 0.787 268 L N -2.585 118.880 121.223 0.404 0.000 0.585 268 L HA -0.087 4.253 4.340 -0.000 0.000 0.356 268 L C -2.283 174.674 176.870 0.145 0.000 0.963 268 L CA -0.820 54.138 54.840 0.197 0.000 1.223 268 L CB -2.067 40.020 42.059 0.047 0.000 0.011 268 L HN 0.066 nan 8.230 nan 0.000 0.091 269 P HA 0.209 nan 4.420 nan 0.000 0.275 269 P C -0.785 176.511 177.300 -0.007 0.000 1.276 269 P CA -0.306 62.812 63.100 0.030 0.000 0.782 269 P CB 0.724 32.444 31.700 0.033 0.000 0.851 270 R N 3.009 123.392 120.500 -0.195 0.000 2.707 270 R HA 0.451 4.791 4.340 -0.000 0.000 0.270 270 R C 0.150 176.358 176.300 -0.152 0.000 1.083 270 R CA -0.366 55.541 56.100 -0.322 0.000 1.182 270 R CB 0.521 30.386 30.300 -0.725 0.000 1.084 270 R HN 0.325 nan 8.270 nan 0.000 0.528 271 I N -1.120 119.383 120.570 -0.112 0.000 3.694 271 I HA 0.077 4.247 4.170 -0.000 0.000 0.259 271 I C 0.627 176.706 176.117 -0.064 0.000 1.070 271 I CA -0.344 60.918 61.300 -0.063 0.000 1.833 271 I CB 0.333 38.319 38.000 -0.023 0.000 1.648 271 I HN 0.601 nan 8.210 nan 0.000 0.431 272 D N 0.536 120.910 120.400 -0.044 0.000 2.454 272 D HA 0.032 4.672 4.640 -0.000 0.000 0.219 272 D C 1.608 177.887 176.300 -0.035 0.000 1.081 272 D CA 0.343 54.322 54.000 -0.034 0.000 0.867 272 D CB 0.372 41.165 40.800 -0.012 0.000 1.054 272 D HN 0.188 nan 8.370 nan 0.000 0.500 273 E N 1.047 121.231 120.200 -0.028 0.000 2.114 273 E HA -0.102 4.248 4.350 -0.000 0.000 0.199 273 E C 0.657 177.240 176.600 -0.029 0.000 1.008 273 E CA 0.915 57.315 56.400 -0.001 0.000 0.810 273 E CB 0.097 29.837 29.700 0.067 0.000 0.739 273 E HN 0.351 nan 8.360 nan 0.000 0.456 274 I N 1.006 121.514 120.570 -0.104 0.000 2.433 274 I HA 0.167 4.337 4.170 -0.000 0.000 0.292 274 I C 0.168 176.223 176.117 -0.103 0.000 1.001 274 I CA -0.923 60.307 61.300 -0.117 0.000 1.119 274 I CB 1.868 39.717 38.000 -0.253 0.000 1.289 274 I HN -0.021 nan 8.210 nan 0.000 0.438 275 T N -0.002 114.526 114.554 -0.042 0.000 2.828 275 T HA 0.106 4.456 4.350 -0.000 0.000 0.290 275 T C 1.250 175.948 174.700 -0.003 0.000 1.019 275 T CA -0.125 61.964 62.100 -0.018 0.000 1.031 275 T CB 1.239 70.111 68.868 0.006 0.000 1.001 275 T HN 0.786 nan 8.240 nan 0.000 0.531 276 T N -1.592 112.969 114.554 0.013 0.000 3.055 276 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 276 T C 1.347 176.090 174.700 0.071 0.000 1.111 276 T CA 0.860 62.987 62.100 0.045 0.000 1.118 276 T CB -0.477 68.415 68.868 0.040 0.000 0.909 276 T HN 0.812 nan 8.240 nan 0.000 0.501 277 D N 1.381 121.815 120.400 0.057 0.000 2.348 277 D HA -0.040 4.600 4.640 -0.000 0.000 0.216 277 D C 1.794 178.147 176.300 0.089 0.000 0.970 277 D CA 0.264 54.302 54.000 0.063 0.000 0.889 277 D CB -0.396 40.432 40.800 0.047 0.000 0.912 277 D HN 0.415 nan 8.370 nan 0.000 0.524 278 V N 1.296 121.276 119.914 0.111 0.000 2.719 278 V HA -0.155 3.965 4.120 -0.000 0.000 0.252 278 V C 1.627 177.849 176.094 0.213 0.000 1.065 278 V CA 1.384 63.780 62.300 0.160 0.000 1.086 278 V CB -0.346 31.577 31.823 0.166 0.000 0.700 278 V HN 0.003 nan 8.190 nan 0.000 0.467 279 D N 0.472 121.018 120.400 0.244 0.000 2.182 279 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 279 D C 2.134 178.525 176.300 0.151 0.000 0.986 279 D CA 0.936 55.107 54.000 0.285 0.000 0.847 279 D CB -0.145 40.845 40.800 0.317 0.000 0.942 279 D HN 0.335 nan 8.370 nan 0.000 0.467 280 K N 0.605 121.071 120.400 0.109 0.000 2.155 280 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 280 K C 1.219 177.835 176.600 0.027 0.000 1.052 280 K CA 0.342 56.664 56.287 0.058 0.000 0.948 280 K CB -1.200 31.329 32.500 0.049 0.000 0.728 280 K HN 0.359 nan 8.250 nan 0.000 0.448 281 T N 0.917 115.500 114.554 0.048 0.000 2.855 281 T HA 0.049 4.399 4.350 -0.000 0.000 0.322 281 T C -1.656 172.978 174.700 -0.111 0.000 1.088 281 T CA -1.027 61.077 62.100 0.006 0.000 1.104 281 T CB 0.717 69.683 68.868 0.162 0.000 0.996 281 T HN -0.036 nan 8.240 nan 0.000 0.549 282 P HA 0.105 nan 4.420 nan 0.000 0.249 282 P C 0.276 177.331 177.300 -0.408 0.000 1.229 282 P CA 0.429 63.293 63.100 -0.394 0.000 0.788 282 P CB -0.158 31.249 31.700 -0.489 0.000 1.072 283 Y N 0.013 120.305 120.300 -0.014 0.000 2.462 283 Y HA 0.412 4.962 4.550 -0.000 0.000 0.261 283 Y C 1.500 177.379 175.900 -0.035 0.000 1.146 283 Y CA -0.707 57.378 58.100 -0.026 0.000 1.283 283 Y CB -0.904 37.542 38.460 -0.024 0.000 1.090 283 Y HN -0.135 nan 8.280 nan 0.000 0.526 284 A N 0.218 123.054 122.820 0.026 0.000 2.522 284 A HA 0.074 4.394 4.320 -0.000 0.000 0.256 284 A C -0.448 177.008 177.584 -0.213 0.000 1.086 284 A CA 0.589 52.489 52.037 -0.228 0.000 0.763 284 A CB -0.441 18.427 19.000 -0.219 0.000 1.024 284 A HN 0.569 nan 8.150 nan 0.000 0.502 285 Y N 2.162 122.100 120.300 -0.603 0.000 2.888 285 Y HA 0.182 4.732 4.550 -0.000 0.000 0.260 285 Y C 0.686 176.403 175.900 -0.305 0.000 1.113 285 Y CA -0.410 57.486 58.100 -0.341 0.000 1.237 285 Y CB -0.111 38.263 38.460 -0.143 0.000 1.307 285 Y HN 0.828 nan 8.280 nan 0.000 0.580 286 Y N -3.047 117.176 120.300 -0.129 0.000 2.314 286 Y HA -0.007 4.543 4.550 -0.000 0.000 0.293 286 Y C 1.441 177.179 175.900 -0.269 0.000 1.129 286 Y CA 0.649 58.611 58.100 -0.231 0.000 1.201 286 Y CB -1.198 37.048 38.460 -0.356 0.000 0.999 286 Y HN 0.006 nan 8.280 nan 0.000 0.541 287 F N 0.762 120.728 119.950 0.026 0.000 2.149 287 F HA -0.073 4.454 4.527 -0.000 0.000 0.294 287 F C 2.287 178.007 175.800 -0.133 0.000 1.095 287 F CA 0.955 58.949 58.000 -0.011 0.000 1.276 287 F CB -1.004 37.986 39.000 -0.016 0.000 1.023 287 F HN -0.021 nan 8.300 nan 0.000 0.480 288 Q N 0.288 119.974 119.800 -0.190 0.000 2.096 288 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 288 Q C 2.218 178.101 176.000 -0.195 0.000 0.982 288 Q CA 1.837 57.396 55.803 -0.406 0.000 0.850 288 Q CB -0.597 27.369 28.738 -1.288 0.000 0.901 288 Q HN 0.524 nan 8.270 nan 0.000 0.422 289 Q N -0.141 119.580 119.800 -0.131 0.000 2.061 289 Q HA -0.225 4.114 4.340 -0.000 0.000 0.204 289 Q C 1.923 177.997 176.000 0.124 0.000 0.984 289 Q CA 1.653 57.520 55.803 0.106 0.000 0.846 289 Q CB -0.227 28.599 28.738 0.147 0.000 0.902 289 Q HN 0.427 nan 8.270 nan 0.000 0.421 290 A N 0.447 123.326 122.820 0.099 0.000 1.877 290 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 290 A C 2.320 179.944 177.584 0.066 0.000 1.186 290 A CA 1.560 53.657 52.037 0.100 0.000 0.620 290 A CB -1.376 17.706 19.000 0.138 0.000 0.822 290 A HN 0.615 nan 8.150 nan 0.000 0.443 291 G N -0.180 108.661 108.800 0.067 0.000 2.462 291 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 291 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 291 G C 1.205 176.129 174.900 0.041 0.000 1.121 291 G CA 1.055 46.175 45.100 0.034 0.000 0.758 291 G HN 0.520 nan 8.290 nan 0.000 0.559 292 N N 0.961 119.768 118.700 0.179 0.000 2.550 292 N HA -0.022 4.718 4.740 -0.000 0.000 0.186 292 N C 2.218 177.818 175.510 0.151 0.000 1.110 292 N CA 0.817 54.093 53.050 0.376 0.000 0.912 292 N CB -0.310 38.526 38.487 0.581 0.000 0.968 292 N HN 0.306 nan 8.380 nan 0.000 0.448 293 G N 1.131 109.930 108.800 -0.001 0.000 2.432 293 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 293 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 293 G C 1.443 176.191 174.900 -0.253 0.000 1.135 293 G CA 0.222 45.259 45.100 -0.104 0.000 0.767 293 G HN 0.185 nan 8.290 nan 0.000 0.550 294 I N 0.668 121.005 120.570 -0.389 0.000 2.163 294 I HA -0.097 4.073 4.170 -0.000 0.000 0.243 294 I C 2.498 178.302 176.117 -0.522 0.000 1.085 294 I CA 1.018 61.992 61.300 -0.543 0.000 1.347 294 I CB -1.291 36.208 38.000 -0.835 0.000 1.044 294 I HN 0.113 nan 8.210 nan 0.000 0.408 295 F N 1.155 121.043 119.950 -0.104 0.000 2.206 295 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 295 F C 2.639 178.252 175.800 -0.310 0.000 1.090 295 F CA 0.897 58.778 58.000 -0.198 0.000 1.323 295 F CB -1.398 37.472 39.000 -0.216 0.000 1.028 295 F HN -0.014 nan 8.300 nan 0.000 0.492 296 A N 0.499 123.193 122.820 -0.210 0.000 1.898 296 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 296 A C 2.311 179.813 177.584 -0.137 0.000 1.181 296 A CA 1.466 53.380 52.037 -0.206 0.000 0.620 296 A CB -0.609 18.328 19.000 -0.105 0.000 0.819 296 A HN 0.312 nan 8.150 nan 0.000 0.442 297 R N -0.766 119.616 120.500 -0.197 0.000 2.093 297 R HA -0.048 4.292 4.340 -0.000 0.000 0.224 297 R C 2.461 178.721 176.300 -0.067 0.000 1.101 297 R CA 1.266 57.235 56.100 -0.218 0.000 0.979 297 R CB -0.291 29.656 30.300 -0.587 0.000 0.877 297 R HN 0.648 nan 8.270 nan 0.000 0.441 298 Q N 0.303 120.062 119.800 -0.069 0.000 2.096 298 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 298 Q C 2.255 178.270 176.000 0.025 0.000 0.982 298 Q CA 1.703 57.507 55.803 0.002 0.000 0.850 298 Q CB -0.197 28.555 28.738 0.024 0.000 0.901 298 Q HN 0.367 nan 8.270 nan 0.000 0.422 299 A N 0.797 123.618 122.820 0.001 0.000 1.883 299 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 299 A C 2.038 179.645 177.584 0.038 0.000 1.186 299 A CA 1.267 53.309 52.037 0.009 0.000 0.624 299 A CB -0.705 18.272 19.000 -0.038 0.000 0.822 299 A HN 0.307 nan 8.150 nan 0.000 0.444 300 L N -0.325 120.925 121.223 0.045 0.000 1.989 300 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 300 L C 2.463 179.392 176.870 0.097 0.000 1.071 300 L CA 1.795 56.685 54.840 0.083 0.000 0.749 300 L CB -0.618 41.512 42.059 0.118 0.000 0.890 300 L HN 0.434 nan 8.230 nan 0.000 0.431 301 L N -1.372 119.915 121.223 0.107 0.000 2.093 301 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 301 L C 2.598 179.522 176.870 0.089 0.000 1.085 301 L CA 1.099 56.001 54.840 0.102 0.000 0.755 301 L CB -0.878 41.247 42.059 0.109 0.000 0.904 301 L HN 0.319 nan 8.230 nan 0.000 0.435 302 A N 0.240 123.108 122.820 0.081 0.000 1.877 302 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 302 A C 2.258 179.905 177.584 0.105 0.000 1.186 302 A CA 1.464 53.550 52.037 0.083 0.000 0.620 302 A CB -0.756 18.283 19.000 0.065 0.000 0.822 302 A HN 0.337 nan 8.150 nan 0.000 0.443 303 L N -0.553 120.729 121.223 0.098 0.000 2.083 303 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 303 L C 2.444 179.409 176.870 0.159 0.000 1.083 303 L CA 0.897 55.807 54.840 0.116 0.000 0.752 303 L CB -0.363 41.751 42.059 0.091 0.000 0.899 303 L HN 0.250 nan 8.230 nan 0.000 0.433 304 V N -0.413 119.575 119.914 0.124 0.000 2.548 304 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 304 V C 2.008 178.182 176.094 0.133 0.000 1.055 304 V CA 1.334 63.690 62.300 0.094 0.000 1.065 304 V CB -0.043 31.806 31.823 0.044 0.000 0.681 304 V HN 0.369 nan 8.190 nan 0.000 0.462 305 L N -0.827 120.503 121.223 0.179 0.000 2.590 305 L HA 0.251 4.591 4.340 -0.000 0.000 0.227 305 L C -0.033 177.065 176.870 0.379 0.000 1.099 305 L CA 0.204 55.185 54.840 0.236 0.000 0.872 305 L CB 0.092 42.234 42.059 0.138 0.000 1.088 305 L HN 0.361 nan 8.230 nan 0.000 0.479 306 N N -0.817 118.090 118.700 0.345 0.000 2.314 306 N HA 0.388 5.127 4.740 -0.000 0.000 0.294 306 N C 0.641 176.198 175.510 0.078 0.000 1.029 306 N CA 0.047 53.226 53.050 0.216 0.000 0.845 306 N CB 1.910 40.456 38.487 0.097 0.000 1.321 306 N HN -0.082 nan 8.380 nan 0.000 0.481 307 A N 1.105 123.716 122.820 -0.350 0.000 1.883 307 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 307 A C 0.817 178.274 177.584 -0.212 0.000 1.186 307 A CA 1.862 53.539 52.037 -0.600 0.000 0.624 307 A CB -0.244 18.342 19.000 -0.690 0.000 0.822 307 A HN 0.672 nan 8.150 nan 0.000 0.444 308 E N 0.000 120.126 120.200 -0.123 0.000 2.725 308 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 308 E CA 0.000 56.367 56.400 -0.056 0.000 0.976 308 E CB 0.000 29.664 29.700 -0.059 0.000 0.812 308 E HN 0.000 nan 8.360 nan 0.000 0.440