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 3ecd_1_B DATA FIRST_RESID 3 DATA SEQUENCE NANPFFSQSL AERDASVRGA ILKELERQQS QVELIASENI VSRAVLDAQG DATA SEQUENCE SVLTNKYAEG YXXXXXXXXX XXADEVEALA IERVKRLFNA GHANVQPHSG DATA SEQUENCE AQANGAVMLA LAKPGDTVLG MSLXXXXXXX XXXXXXXXXX XFNALQYGVS DATA SEQUENCE RDTMLIDYDQ VEALAQQHKP SLIIAGFSAY PRKLDFARFR AIADSVGAKL DATA SEQUENCE MVDMAHIAGV IAAGRHANPV EHAHVVTSTT HKTLRGPRGG FVLTNDEEIA DATA SEQUENCE KKINSAVFPX XXXGPLMHVI AGKAVAFGEA LTDDFKTYID RVLANAQALG DATA SEQUENCE DVLKAGGVDL VTGGTDNHLL LVDLRPKGLK GAQVEQALER AGITCNKNGI DATA SEQUENCE PFDPEKPTIT SGIRLGTPAG TTRGFGAAEF REVGRLILEV FEALRTNPEG DATA SEQUENCE DHATEQRVRR EIFALCERFP IY 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 0.000 175.565 175.510 0.091 0.000 1.280 3 N CA 0.000 53.090 53.050 0.067 0.000 0.885 3 N CB 0.000 38.553 38.487 0.111 0.000 1.341 4 A N 2.239 125.109 122.820 0.083 0.000 2.168 4 A HA -0.027 4.295 4.320 0.003 0.000 0.215 4 A C 0.806 178.449 177.584 0.098 0.000 1.152 4 A CA 0.730 52.811 52.037 0.074 0.000 0.716 4 A CB -0.294 18.738 19.000 0.054 0.000 0.794 4 A HN 0.535 nan 8.150 nan 0.000 0.465 5 N N 0.087 118.884 118.700 0.161 0.000 2.414 5 N HA 0.256 4.998 4.740 0.003 0.000 0.256 5 N C -2.233 173.374 175.510 0.160 0.000 1.029 5 N CA -2.331 50.826 53.050 0.179 0.000 0.948 5 N CB 1.426 40.093 38.487 0.299 0.000 1.102 5 N HN -0.102 nan 8.380 nan 0.000 0.496 6 P HA -0.104 nan 4.420 nan 0.000 0.219 6 P C 1.163 178.486 177.300 0.038 0.000 1.146 6 P CA 0.801 63.937 63.100 0.060 0.000 0.808 6 P CB -0.021 31.703 31.700 0.039 0.000 0.779 7 F N -0.776 119.080 119.950 -0.157 0.000 2.171 7 F HA -0.163 4.367 4.527 0.003 0.000 0.300 7 F C 1.605 177.191 175.800 -0.357 0.000 1.090 7 F CA 1.599 59.405 58.000 -0.323 0.000 1.293 7 F CB -0.379 38.306 39.000 -0.525 0.000 1.013 7 F HN -0.212 nan 8.300 nan 0.000 0.486 8 F N -0.592 119.423 119.950 0.108 0.000 2.582 8 F HA 0.069 4.598 4.527 0.003 0.000 0.290 8 F C 2.666 178.449 175.800 -0.029 0.000 1.115 8 F CA 0.800 58.808 58.000 0.013 0.000 1.445 8 F CB -0.877 38.177 39.000 0.091 0.000 1.126 8 F HN 0.047 nan 8.300 nan 0.000 0.574 9 S N -1.229 114.558 115.700 0.146 0.000 2.470 9 S HA 0.097 4.569 4.470 0.003 0.000 0.222 9 S C 0.741 175.357 174.600 0.028 0.000 1.024 9 S CA -0.161 58.091 58.200 0.086 0.000 0.931 9 S CB -0.339 62.911 63.200 0.083 0.000 0.791 9 S HN 0.273 nan 8.310 nan 0.000 0.513 10 Q N 2.432 122.231 119.800 -0.002 0.000 2.235 10 Q HA 0.485 4.827 4.340 0.003 0.000 0.250 10 Q C -0.212 175.758 176.000 -0.050 0.000 0.909 10 Q CA -0.495 55.294 55.803 -0.023 0.000 0.910 10 Q CB 1.632 30.356 28.738 -0.024 0.000 1.223 10 Q HN 0.587 nan 8.270 nan 0.000 0.432 11 S N 1.317 116.993 115.700 -0.040 0.000 2.632 11 S HA 0.151 4.623 4.470 0.003 0.000 0.267 11 S C 0.962 175.527 174.600 -0.057 0.000 1.276 11 S CA -0.734 57.437 58.200 -0.049 0.000 0.998 11 S CB 0.693 63.872 63.200 -0.035 0.000 0.953 11 S HN 0.791 nan 8.310 nan 0.000 0.547 12 L N 1.308 122.493 121.223 -0.063 0.000 2.043 12 L HA -0.106 4.236 4.340 0.003 0.000 0.212 12 L C 2.717 179.561 176.870 -0.043 0.000 1.075 12 L CA 2.013 56.818 54.840 -0.059 0.000 0.752 12 L CB -1.071 40.953 42.059 -0.059 0.000 0.891 12 L HN 0.966 nan 8.230 nan 0.000 0.432 13 A N -0.511 122.287 122.820 -0.037 0.000 1.986 13 A HA -0.267 4.055 4.320 0.003 0.000 0.220 13 A C 2.035 179.605 177.584 -0.022 0.000 1.171 13 A CA 2.149 54.170 52.037 -0.027 0.000 0.640 13 A CB -0.493 18.493 19.000 -0.024 0.000 0.811 13 A HN 0.689 nan 8.150 nan 0.000 0.451 14 E N -1.356 118.830 120.200 -0.025 0.000 2.276 14 E HA 0.002 4.354 4.350 0.003 0.000 0.193 14 E C 2.100 178.688 176.600 -0.020 0.000 0.983 14 E CA 0.291 56.679 56.400 -0.019 0.000 0.861 14 E CB 0.069 29.758 29.700 -0.017 0.000 0.817 14 E HN 0.511 nan 8.360 nan 0.000 0.485 15 R N 0.236 120.719 120.500 -0.029 0.000 2.195 15 R HA 0.096 4.438 4.340 0.003 0.000 0.197 15 R C 0.276 176.561 176.300 -0.025 0.000 0.990 15 R CA 0.431 56.514 56.100 -0.029 0.000 1.048 15 R CB 0.502 30.776 30.300 -0.044 0.000 0.997 15 R HN -0.046 nan 8.270 nan 0.000 0.502 16 D N 0.254 120.638 120.400 -0.027 0.000 2.378 16 D HA 0.292 4.934 4.640 0.003 0.000 0.265 16 D C 0.303 176.592 176.300 -0.019 0.000 1.229 16 D CA -0.168 53.818 54.000 -0.023 0.000 0.914 16 D CB 1.470 42.252 40.800 -0.029 0.000 1.140 16 D HN 0.033 nan 8.370 nan 0.000 0.516 17 A N 1.862 124.674 122.820 -0.013 0.000 1.933 17 A HA -0.110 4.212 4.320 0.003 0.000 0.218 17 A C 2.103 179.682 177.584 -0.009 0.000 1.175 17 A CA 1.342 53.373 52.037 -0.010 0.000 0.628 17 A CB 0.065 19.061 19.000 -0.007 0.000 0.814 17 A HN 0.456 nan 8.150 nan 0.000 0.444 18 S N -0.639 115.056 115.700 -0.008 0.000 2.371 18 S HA -0.082 4.390 4.470 0.003 0.000 0.224 18 S C 1.867 176.462 174.600 -0.008 0.000 1.029 18 S CA 1.323 59.520 58.200 -0.006 0.000 0.978 18 S CB -0.277 62.920 63.200 -0.005 0.000 0.833 18 S HN 0.338 nan 8.310 nan 0.000 0.466 19 V N 1.976 121.882 119.914 -0.012 0.000 2.453 19 V HA -0.067 4.055 4.120 0.003 0.000 0.247 19 V C 2.477 178.561 176.094 -0.017 0.000 1.048 19 V CA 1.519 63.809 62.300 -0.015 0.000 1.049 19 V CB -0.571 31.240 31.823 -0.021 0.000 0.672 19 V HN 0.252 nan 8.190 nan 0.000 0.457 20 R N 1.548 122.037 120.500 -0.018 0.000 2.096 20 R HA -0.082 4.260 4.340 0.003 0.000 0.235 20 R C 2.193 178.486 176.300 -0.012 0.000 1.127 20 R CA 1.901 57.990 56.100 -0.019 0.000 0.968 20 R CB -1.326 28.963 30.300 -0.019 0.000 0.861 20 R HN 0.427 nan 8.270 nan 0.000 0.440 21 G N -0.529 108.267 108.800 -0.007 0.000 2.422 21 G HA2 -0.204 3.758 3.960 0.003 0.000 0.218 21 G HA3 -0.204 3.758 3.960 0.003 0.000 0.218 21 G C 1.526 176.427 174.900 0.001 0.000 1.146 21 G CA 0.779 45.878 45.100 -0.001 0.000 0.769 21 G HN 0.488 nan 8.290 nan 0.000 0.547 22 A N 0.476 123.295 122.820 -0.002 0.000 1.929 22 A HA 0.166 4.488 4.320 0.003 0.000 0.216 22 A C 2.359 179.941 177.584 -0.003 0.000 1.176 22 A CA 0.952 52.989 52.037 -0.000 0.000 0.628 22 A CB -0.249 18.750 19.000 -0.002 0.000 0.816 22 A HN 0.371 nan 8.150 nan 0.000 0.444 23 I N -0.508 120.055 120.570 -0.011 0.000 2.286 23 I HA -0.202 3.970 4.170 0.003 0.000 0.245 23 I C 2.283 178.391 176.117 -0.015 0.000 1.104 23 I CA 0.894 62.181 61.300 -0.021 0.000 1.397 23 I CB -0.200 37.779 38.000 -0.034 0.000 1.072 23 I HN 0.278 nan 8.210 nan 0.000 0.417 24 L N 0.413 121.631 121.223 -0.008 0.000 2.093 24 L HA -0.186 4.156 4.340 0.003 0.000 0.208 24 L C 2.506 179.385 176.870 0.015 0.000 1.085 24 L CA 1.327 56.168 54.840 0.002 0.000 0.755 24 L CB -0.458 41.605 42.059 0.006 0.000 0.904 24 L HN 0.179 nan 8.230 nan 0.000 0.435 25 K N -0.246 120.164 120.400 0.016 0.000 2.097 25 K HA -0.219 4.103 4.320 0.003 0.000 0.205 25 K C 1.992 178.609 176.600 0.028 0.000 1.050 25 K CA 1.304 57.606 56.287 0.026 0.000 0.938 25 K CB -0.032 32.482 32.500 0.023 0.000 0.718 25 K HN 0.122 nan 8.250 nan 0.000 0.442 26 E N 1.615 121.826 120.200 0.019 0.000 2.107 26 E HA -0.151 4.201 4.350 0.003 0.000 0.191 26 E C 1.831 178.447 176.600 0.027 0.000 0.982 26 E CA 0.598 57.011 56.400 0.021 0.000 0.809 26 E CB -0.169 29.536 29.700 0.009 0.000 0.756 26 E HN 0.119 nan 8.360 nan 0.000 0.459 27 L N 0.963 122.198 121.223 0.019 0.000 2.083 27 L HA -0.111 4.231 4.340 0.003 0.000 0.209 27 L C 2.142 179.042 176.870 0.049 0.000 1.083 27 L CA 2.199 57.059 54.840 0.033 0.000 0.752 27 L CB -0.610 41.458 42.059 0.015 0.000 0.899 27 L HN 0.178 nan 8.230 nan 0.000 0.433 28 E N -0.278 119.949 120.200 0.045 0.000 2.152 28 E HA -0.219 4.133 4.350 0.003 0.000 0.192 28 E C 2.399 179.031 176.600 0.055 0.000 0.983 28 E CA 1.076 57.509 56.400 0.054 0.000 0.818 28 E CB -0.274 29.467 29.700 0.069 0.000 0.758 28 E HN 0.483 nan 8.360 nan 0.000 0.467 29 R N 0.012 120.543 120.500 0.052 0.000 2.092 29 R HA -0.120 4.222 4.340 0.003 0.000 0.231 29 R C 2.067 178.394 176.300 0.044 0.000 1.119 29 R CA 1.687 57.819 56.100 0.053 0.000 0.970 29 R CB -0.067 30.262 30.300 0.048 0.000 0.864 29 R HN 0.285 nan 8.270 nan 0.000 0.440 30 Q N -0.436 119.392 119.800 0.046 0.000 2.187 30 Q HA -0.158 4.184 4.340 0.003 0.000 0.199 30 Q C 1.950 177.960 176.000 0.017 0.000 0.957 30 Q CA 1.160 56.990 55.803 0.045 0.000 0.857 30 Q CB 0.136 28.926 28.738 0.086 0.000 0.929 30 Q HN 0.236 nan 8.270 nan 0.000 0.453 31 Q N 0.502 120.310 119.800 0.013 0.000 2.137 31 Q HA -0.076 4.266 4.340 0.003 0.000 0.198 31 Q C 1.730 177.672 176.000 -0.096 0.000 0.960 31 Q CA 1.887 57.670 55.803 -0.033 0.000 0.847 31 Q CB 0.021 28.744 28.738 -0.025 0.000 0.915 31 Q HN 0.268 nan 8.270 nan 0.000 0.448 32 S N -1.611 114.045 115.700 -0.072 0.000 2.523 32 S HA 0.261 4.733 4.470 0.003 0.000 0.217 32 S C 0.298 174.896 174.600 -0.004 0.000 0.996 32 S CA -0.584 57.542 58.200 -0.124 0.000 0.921 32 S CB 0.278 63.482 63.200 0.006 0.000 0.829 32 S HN 0.330 nan 8.310 nan 0.000 0.495 33 Q N 0.724 120.535 119.800 0.018 0.000 2.348 33 Q HA 0.602 4.944 4.340 0.003 0.000 0.271 33 Q C -1.419 174.601 176.000 0.034 0.000 1.067 33 Q CA -0.943 54.887 55.803 0.045 0.000 0.839 33 Q CB 2.497 31.267 28.738 0.054 0.000 1.354 33 Q HN 0.110 nan 8.270 nan 0.000 0.447 34 V N 2.094 122.043 119.914 0.057 0.000 2.385 34 V HA 0.099 4.221 4.120 0.003 0.000 0.269 34 V C -0.185 175.947 176.094 0.064 0.000 1.043 34 V CA -0.296 62.044 62.300 0.067 0.000 0.906 34 V CB 1.024 32.916 31.823 0.113 0.000 0.995 34 V HN 0.637 nan 8.190 nan 0.000 0.467 35 E N 4.846 125.074 120.200 0.047 0.000 2.089 35 E HA 0.338 4.690 4.350 0.003 0.000 0.284 35 E C 0.065 176.728 176.600 0.105 0.000 1.023 35 E CA 0.073 56.512 56.400 0.066 0.000 0.819 35 E CB 0.786 30.514 29.700 0.047 0.000 1.076 35 E HN 0.619 nan 8.360 nan 0.000 0.396 36 L N 4.963 126.255 121.223 0.114 0.000 2.906 36 L HA 0.357 4.699 4.340 0.003 0.000 0.255 36 L C 0.271 177.203 176.870 0.103 0.000 1.166 36 L CA -0.381 54.542 54.840 0.137 0.000 0.977 36 L CB 0.123 42.267 42.059 0.142 0.000 1.313 36 L HN 0.547 nan 8.230 nan 0.000 0.549 37 I N 1.150 121.775 120.570 0.092 0.000 2.662 37 I HA -0.078 4.094 4.170 0.003 0.000 0.285 37 I C 1.598 177.773 176.117 0.097 0.000 1.161 37 I CA 0.063 61.413 61.300 0.082 0.000 1.415 37 I CB 1.387 39.434 38.000 0.079 0.000 1.385 37 I HN 0.160 nan 8.210 nan 0.000 0.552 38 A N 4.516 127.388 122.820 0.088 0.000 2.121 38 A HA -0.116 4.206 4.320 0.003 0.000 0.218 38 A C 2.075 179.766 177.584 0.178 0.000 1.154 38 A CA 1.589 53.700 52.037 0.123 0.000 0.679 38 A CB -0.342 18.684 19.000 0.044 0.000 0.795 38 A HN 0.802 nan 8.150 nan 0.000 0.458 39 S N -0.883 114.897 115.700 0.133 0.000 2.535 39 S HA 0.148 4.620 4.470 0.003 0.000 0.214 39 S C 0.336 174.991 174.600 0.092 0.000 0.980 39 S CA -0.391 57.869 58.200 0.100 0.000 0.907 39 S CB 0.123 63.374 63.200 0.086 0.000 0.790 39 S HN 0.424 nan 8.310 nan 0.000 0.510 40 E N 2.222 122.489 120.200 0.113 0.000 2.319 40 E HA 0.511 4.863 4.350 0.003 0.000 0.268 40 E C -0.386 176.282 176.600 0.114 0.000 1.050 40 E CA -0.253 56.218 56.400 0.118 0.000 0.878 40 E CB 0.768 30.529 29.700 0.103 0.000 1.066 40 E HN 0.256 nan 8.360 nan 0.000 0.406 41 N N 0.335 119.103 118.700 0.113 0.000 3.277 41 N HA 0.445 5.187 4.740 0.003 0.000 0.278 41 N C -1.567 173.989 175.510 0.077 0.000 1.544 41 N CA -0.524 52.585 53.050 0.098 0.000 0.869 41 N CB 1.234 39.789 38.487 0.113 0.000 1.584 41 N HN 0.291 nan 8.380 nan 0.000 0.564 42 I N 1.676 122.271 120.570 0.041 0.000 2.468 42 I HA 0.280 4.453 4.170 0.003 0.000 0.284 42 I C 0.362 176.494 176.117 0.024 0.000 1.038 42 I CA -1.095 60.226 61.300 0.035 0.000 1.083 42 I CB 1.740 39.700 38.000 -0.066 0.000 1.223 42 I HN 0.261 nan 8.210 nan 0.000 0.443 43 V N 2.785 122.765 119.914 0.109 0.000 2.881 43 V HA 0.490 4.612 4.120 0.003 0.000 0.303 43 V C 0.775 176.939 176.094 0.116 0.000 1.070 43 V CA -0.383 61.967 62.300 0.084 0.000 1.074 43 V CB 1.361 33.230 31.823 0.076 0.000 1.012 43 V HN 0.874 nan 8.190 nan 0.000 0.482 44 S N 2.771 118.500 115.700 0.049 0.000 2.584 44 S HA 0.197 4.669 4.470 0.003 0.000 0.270 44 S C 0.995 175.674 174.600 0.131 0.000 1.346 44 S CA 0.319 58.551 58.200 0.054 0.000 1.018 44 S CB 0.823 64.027 63.200 0.005 0.000 0.899 44 S HN 1.039 nan 8.310 nan 0.000 0.542 45 R N 1.770 122.359 120.500 0.147 0.000 2.127 45 R HA -0.081 4.261 4.340 0.003 0.000 0.238 45 R C 2.215 178.546 176.300 0.052 0.000 1.134 45 R CA 2.052 58.227 56.100 0.125 0.000 0.975 45 R CB -1.472 28.895 30.300 0.111 0.000 0.865 45 R HN 0.847 nan 8.270 nan 0.000 0.447 46 A N -0.360 122.480 122.820 0.033 0.000 1.933 46 A HA -0.074 4.248 4.320 0.003 0.000 0.218 46 A C 2.320 179.904 177.584 0.001 0.000 1.175 46 A CA 1.679 53.721 52.037 0.010 0.000 0.628 46 A CB -0.590 18.409 19.000 -0.001 0.000 0.814 46 A HN 0.193 nan 8.150 nan 0.000 0.444 47 V N 0.093 120.009 119.914 0.003 0.000 2.427 47 V HA -0.208 3.914 4.120 0.003 0.000 0.248 47 V C 2.522 178.614 176.094 -0.004 0.000 1.051 47 V CA 1.712 64.004 62.300 -0.013 0.000 1.048 47 V CB -0.663 31.150 31.823 -0.017 0.000 0.666 47 V HN 0.564 nan 8.190 nan 0.000 0.456 48 L N -0.309 120.918 121.223 0.008 0.000 2.046 48 L HA -0.186 4.156 4.340 0.003 0.000 0.208 48 L C 2.327 179.190 176.870 -0.011 0.000 1.077 48 L CA 1.540 56.373 54.840 -0.012 0.000 0.747 48 L CB -0.733 41.301 42.059 -0.042 0.000 0.896 48 L HN 0.321 nan 8.230 nan 0.000 0.432 49 D N 0.149 120.546 120.400 -0.005 0.000 2.144 49 D HA -0.137 4.505 4.640 0.003 0.000 0.199 49 D C 2.211 178.513 176.300 0.003 0.000 0.984 49 D CA 1.421 55.419 54.000 -0.004 0.000 0.834 49 D CB 0.006 40.804 40.800 -0.002 0.000 0.955 49 D HN 0.307 nan 8.370 nan 0.000 0.465 50 A N 0.670 123.493 122.820 0.004 0.000 1.873 50 A HA -0.190 4.132 4.320 0.003 0.000 0.215 50 A C 2.076 179.689 177.584 0.048 0.000 1.186 50 A CA 1.196 53.241 52.037 0.013 0.000 0.616 50 A CB -0.559 18.436 19.000 -0.010 0.000 0.823 50 A HN 0.163 nan 8.150 nan 0.000 0.442 51 Q N -0.982 118.842 119.800 0.040 0.000 2.226 51 Q HA -0.110 4.232 4.340 0.003 0.000 0.204 51 Q C 1.682 177.751 176.000 0.116 0.000 0.975 51 Q CA 1.143 57.002 55.803 0.094 0.000 0.866 51 Q CB -0.253 28.511 28.738 0.043 0.000 0.915 51 Q HN 0.661 nan 8.270 nan 0.000 0.440 52 G N 0.775 109.598 108.800 0.038 0.000 3.284 52 G HA2 0.050 4.012 3.960 0.003 0.000 0.236 52 G HA3 0.050 4.012 3.960 0.003 0.000 0.236 52 G C 0.321 175.210 174.900 -0.019 0.000 1.158 52 G CA 0.020 45.118 45.100 -0.004 0.000 0.774 52 G HN 0.252 nan 8.290 nan 0.000 0.545 53 S N -0.502 115.201 115.700 0.004 0.000 2.645 53 S HA 0.258 4.730 4.470 0.003 0.000 0.266 53 S C 1.580 176.157 174.600 -0.039 0.000 1.258 53 S CA 0.055 58.252 58.200 -0.006 0.000 0.990 53 S CB 1.544 64.756 63.200 0.020 0.000 0.967 53 S HN 0.562 nan 8.310 nan 0.000 0.556 54 V N -0.435 119.461 119.914 -0.031 0.000 3.383 54 V HA 0.061 4.183 4.120 0.003 0.000 0.272 54 V C 1.651 177.717 176.094 -0.047 0.000 1.181 54 V CA 0.977 63.253 62.300 -0.040 0.000 1.171 54 V CB -1.453 30.355 31.823 -0.025 0.000 0.800 54 V HN 0.803 nan 8.190 nan 0.000 0.515 55 L N 0.575 121.786 121.223 -0.020 0.000 2.450 55 L HA -0.100 4.242 4.340 0.003 0.000 0.224 55 L C 2.725 179.599 176.870 0.008 0.000 1.149 55 L CA 1.723 56.572 54.840 0.015 0.000 0.816 55 L CB -0.669 41.442 42.059 0.086 0.000 0.932 55 L HN 0.484 nan 8.230 nan 0.000 0.449 56 T N -0.379 114.077 114.554 -0.163 0.000 2.929 56 T HA -0.089 4.263 4.350 0.003 0.000 0.271 56 T C 1.139 175.773 174.700 -0.110 0.000 1.085 56 T CA 0.859 62.758 62.100 -0.335 0.000 1.125 56 T CB -0.204 68.303 68.868 -0.601 0.000 0.874 56 T HN 0.257 nan 8.240 nan 0.000 0.494 57 N N 2.438 121.090 118.700 -0.078 0.000 3.250 57 N HA 0.249 4.991 4.740 0.003 0.000 0.307 57 N C -0.573 174.894 175.510 -0.072 0.000 1.355 57 N CA 0.166 53.189 53.050 -0.045 0.000 1.192 57 N CB 0.364 38.838 38.487 -0.021 0.000 1.478 57 N HN 0.514 nan 8.380 nan 0.000 0.543 58 K N -0.128 120.223 120.400 -0.082 0.000 2.551 58 K HA 0.152 4.474 4.320 0.003 0.000 0.269 58 K C -0.997 175.552 176.600 -0.084 0.000 0.949 58 K CA -0.488 55.666 56.287 -0.222 0.000 0.849 58 K CB 1.291 33.535 32.500 -0.427 0.000 1.411 58 K HN -0.026 nan 8.250 nan 0.000 0.432 59 Y N -0.087 120.243 120.300 0.050 0.000 3.389 59 Y HA -0.278 4.274 4.550 0.004 0.000 0.213 59 Y C 0.885 176.812 175.900 0.046 0.000 1.272 59 Y CA 0.680 58.811 58.100 0.051 0.000 1.444 59 Y CB -2.554 35.944 38.460 0.062 0.000 1.445 59 Y HN 0.741 nan 8.280 nan 0.000 0.583 60 A N -0.327 122.586 122.820 0.154 0.000 2.024 60 A HA -0.185 4.137 4.320 0.003 0.000 0.220 60 A C 1.890 179.528 177.584 0.090 0.000 1.164 60 A CA 1.955 54.052 52.037 0.100 0.000 0.643 60 A CB -0.186 18.852 19.000 0.063 0.000 0.806 60 A HN 0.663 nan 8.150 nan 0.000 0.451 61 E N -1.674 118.588 120.200 0.104 0.000 2.501 61 E HA 0.398 4.750 4.350 0.003 0.000 0.201 61 E C 0.705 177.336 176.600 0.052 0.000 1.016 61 E CA 0.183 56.623 56.400 0.067 0.000 0.920 61 E CB 0.331 30.069 29.700 0.063 0.000 1.023 61 E HN 0.712 nan 8.360 nan 0.000 0.474 62 G N -0.303 108.543 108.800 0.076 0.000 2.582 62 G HA2 -0.279 3.683 3.960 0.003 0.000 0.222 62 G HA3 -0.279 3.683 3.960 0.003 0.000 0.222 62 G C 0.051 174.924 174.900 -0.045 0.000 1.311 62 G CA -0.659 44.448 45.100 0.012 0.000 0.915 62 G HN 0.255 nan 8.290 nan 0.000 0.528 76 D N 0.826 121.287 120.400 0.101 0.000 2.443 76 D HA 0.123 4.765 4.640 0.003 0.000 0.234 76 D C 1.384 177.728 176.300 0.074 0.000 1.172 76 D CA 0.727 54.795 54.000 0.113 0.000 0.878 76 D CB 0.707 41.606 40.800 0.166 0.000 1.204 76 D HN 0.701 nan 8.370 nan 0.000 0.453 77 E N 0.683 120.918 120.200 0.059 0.000 2.110 77 E HA -0.198 4.155 4.350 0.003 0.000 0.193 77 E C 1.799 178.423 176.600 0.040 0.000 0.988 77 E CA 1.233 57.658 56.400 0.041 0.000 0.804 77 E CB 0.153 29.871 29.700 0.030 0.000 0.745 77 E HN 0.422 nan 8.360 nan 0.000 0.458 78 V N -1.047 118.894 119.914 0.046 0.000 2.626 78 V HA -0.165 3.957 4.120 0.003 0.000 0.252 78 V C 2.161 178.283 176.094 0.047 0.000 1.067 78 V CA 2.139 64.463 62.300 0.040 0.000 1.081 78 V CB -0.542 31.303 31.823 0.037 0.000 0.686 78 V HN 0.255 nan 8.190 nan 0.000 0.468 79 E N 1.020 121.255 120.200 0.058 0.000 2.076 79 E HA -0.070 4.282 4.350 0.003 0.000 0.190 79 E C 2.237 178.868 176.600 0.051 0.000 0.979 79 E CA 1.134 57.571 56.400 0.060 0.000 0.807 79 E CB -0.274 29.467 29.700 0.068 0.000 0.761 79 E HN 0.661 nan 8.360 nan 0.000 0.454 80 A N 1.212 124.058 122.820 0.043 0.000 1.902 80 A HA -0.160 4.162 4.320 0.003 0.000 0.217 80 A C 2.182 179.779 177.584 0.022 0.000 1.181 80 A CA 1.102 53.156 52.037 0.029 0.000 0.623 80 A CB -0.658 18.356 19.000 0.025 0.000 0.818 80 A HN 0.308 nan 8.150 nan 0.000 0.443 81 L N -0.935 120.305 121.223 0.029 0.000 2.046 81 L HA -0.192 4.150 4.340 0.003 0.000 0.208 81 L C 3.113 180.013 176.870 0.050 0.000 1.077 81 L CA 1.064 55.921 54.840 0.028 0.000 0.747 81 L CB -0.532 41.544 42.059 0.028 0.000 0.896 81 L HN 0.447 nan 8.230 nan 0.000 0.432 82 A N 0.182 123.051 122.820 0.082 0.000 1.902 82 A HA -0.171 4.151 4.320 0.003 0.000 0.217 82 A C 2.205 179.829 177.584 0.066 0.000 1.181 82 A CA 1.466 53.614 52.037 0.185 0.000 0.623 82 A CB -0.607 18.510 19.000 0.196 0.000 0.818 82 A HN 0.337 nan 8.150 nan 0.000 0.443 83 I N -0.573 120.007 120.570 0.016 0.000 2.202 83 I HA -0.228 3.944 4.170 0.003 0.000 0.242 83 I C 2.655 178.718 176.117 -0.090 0.000 1.091 83 I CA 1.667 62.939 61.300 -0.046 0.000 1.368 83 I CB -0.265 37.730 38.000 -0.007 0.000 1.058 83 I HN 0.479 nan 8.210 nan 0.000 0.410 84 E N 1.536 121.704 120.200 -0.054 0.000 2.110 84 E HA -0.234 4.118 4.350 0.003 0.000 0.193 84 E C 2.302 178.845 176.600 -0.094 0.000 0.988 84 E CA 1.363 57.726 56.400 -0.063 0.000 0.804 84 E CB 0.071 29.750 29.700 -0.035 0.000 0.745 84 E HN 0.446 nan 8.360 nan 0.000 0.458 85 R N -0.023 120.420 120.500 -0.095 0.000 2.073 85 R HA -0.031 4.311 4.340 0.003 0.000 0.229 85 R C 2.516 178.653 176.300 -0.273 0.000 1.120 85 R CA 1.029 57.060 56.100 -0.115 0.000 0.967 85 R CB -0.295 30.003 30.300 -0.004 0.000 0.862 85 R HN 0.071 nan 8.270 nan 0.000 0.436 86 V N 1.348 120.955 119.914 -0.511 0.000 2.548 86 V HA -0.192 3.930 4.120 0.003 0.000 0.249 86 V C 1.669 177.592 176.094 -0.284 0.000 1.055 86 V CA 1.684 63.517 62.300 -0.778 0.000 1.065 86 V CB -0.145 30.793 31.823 -1.474 0.000 0.681 86 V HN 0.231 nan 8.190 nan 0.000 0.462 87 K N -0.239 120.037 120.400 -0.207 0.000 2.057 87 K HA -0.203 4.120 4.320 0.003 0.000 0.207 87 K C 2.355 178.909 176.600 -0.077 0.000 1.049 87 K CA 1.888 58.116 56.287 -0.099 0.000 0.931 87 K CB -0.264 32.174 32.500 -0.103 0.000 0.714 87 K HN 0.373 nan 8.250 nan 0.000 0.440 88 R N 0.852 121.286 120.500 -0.110 0.000 2.092 88 R HA -0.102 4.240 4.340 0.003 0.000 0.231 88 R C 2.208 178.433 176.300 -0.125 0.000 1.119 88 R CA 0.876 56.918 56.100 -0.097 0.000 0.970 88 R CB -0.198 30.047 30.300 -0.093 0.000 0.864 88 R HN 0.080 nan 8.270 nan 0.000 0.440 89 L N -0.298 120.806 121.223 -0.198 0.000 2.083 89 L HA -0.015 4.327 4.340 0.003 0.000 0.209 89 L C 0.824 177.419 176.870 -0.459 0.000 1.083 89 L CA 1.783 56.408 54.840 -0.358 0.000 0.752 89 L CB -0.075 41.682 42.059 -0.504 0.000 0.899 89 L HN 0.167 nan 8.230 nan 0.000 0.433 90 F N -0.530 119.368 119.950 -0.087 0.000 2.683 90 F HA 0.287 4.815 4.527 0.002 0.000 0.306 90 F C 0.806 176.587 175.800 -0.031 0.000 1.102 90 F CA -0.491 57.491 58.000 -0.031 0.000 1.244 90 F CB -0.652 38.343 39.000 -0.009 0.000 1.029 90 F HN 0.061 nan 8.300 nan 0.000 0.545 91 N N 0.655 119.394 118.700 0.065 0.000 2.716 91 N HA -0.191 4.551 4.740 0.003 0.000 0.250 91 N C -0.293 175.235 175.510 0.029 0.000 1.033 91 N CA 0.290 53.355 53.050 0.025 0.000 0.727 91 N CB -0.691 37.808 38.487 0.021 0.000 0.950 91 N HN 0.290 nan 8.380 nan 0.000 0.541 92 A N -0.632 122.208 122.820 0.033 0.000 2.312 92 A HA 0.719 5.041 4.320 0.003 0.000 0.326 92 A C 1.436 178.984 177.584 -0.060 0.000 1.172 92 A CA -0.038 52.005 52.037 0.011 0.000 0.821 92 A CB 1.125 20.151 19.000 0.044 0.000 1.166 92 A HN 0.291 nan 8.150 nan 0.000 0.493 93 G N 0.413 109.161 108.800 -0.086 0.000 2.484 93 G HA2 0.188 4.150 3.960 0.003 0.000 0.218 93 G HA3 0.188 4.150 3.960 0.003 0.000 0.218 93 G C 0.559 175.048 174.900 -0.684 0.000 1.130 93 G CA 0.596 45.507 45.100 -0.316 0.000 0.784 93 G HN 0.796 nan 8.290 nan 0.000 0.543 94 H N -1.221 117.846 119.070 -0.006 0.000 2.996 94 H HA 0.630 5.186 4.556 0.001 0.000 0.368 94 H C -0.974 174.355 175.328 0.001 0.000 1.185 94 H CA -0.318 55.728 56.048 -0.004 0.000 1.160 94 H CB 1.977 31.739 29.762 0.000 0.000 1.820 94 H HN 0.210 nan 8.280 nan 0.000 0.547 95 A N 2.346 125.236 122.820 0.117 0.000 2.549 95 A HA 0.380 4.703 4.320 0.003 0.000 0.297 95 A C -1.189 176.449 177.584 0.090 0.000 1.061 95 A CA -0.822 51.265 52.037 0.083 0.000 0.690 95 A CB 2.158 21.159 19.000 0.001 0.000 1.287 95 A HN 0.618 nan 8.150 nan 0.000 0.402 96 N N 1.261 120.030 118.700 0.116 0.000 2.399 96 N HA 0.402 5.144 4.740 0.003 0.000 0.284 96 N C -0.195 175.415 175.510 0.167 0.000 1.025 96 N CA 0.019 53.139 53.050 0.117 0.000 0.885 96 N CB 2.075 40.625 38.487 0.105 0.000 1.339 96 N HN 0.973 nan 8.380 nan 0.000 0.487 97 V N 1.324 121.324 119.914 0.144 0.000 3.214 97 V HA 0.262 4.384 4.120 0.003 0.000 0.330 97 V C 1.205 177.369 176.094 0.116 0.000 1.403 97 V CA 0.139 62.546 62.300 0.179 0.000 1.143 97 V CB 0.090 32.014 31.823 0.169 0.000 1.098 97 V HN 0.535 nan 8.190 nan 0.000 0.463 98 Q N 0.885 120.744 119.800 0.097 0.000 2.187 98 Q HA 0.163 4.505 4.340 0.003 0.000 0.199 98 Q C -1.417 174.591 176.000 0.013 0.000 0.957 98 Q CA 0.221 56.053 55.803 0.049 0.000 0.857 98 Q CB -1.074 27.720 28.738 0.094 0.000 0.929 98 Q HN 0.554 nan 8.270 nan 0.000 0.453 99 P HA -0.078 nan 4.420 nan 0.000 0.266 99 P C -0.555 176.763 177.300 0.029 0.000 1.195 99 P CA 0.630 63.787 63.100 0.095 0.000 0.768 99 P CB 0.559 32.316 31.700 0.095 0.000 0.838 100 H N -0.647 118.437 119.070 0.023 0.000 2.548 100 H HA 0.119 4.677 4.556 0.003 0.000 0.268 100 H C 0.758 176.088 175.328 0.003 0.000 0.975 100 H CA 0.769 56.820 56.048 0.004 0.000 1.195 100 H CB 0.220 29.976 29.762 -0.010 0.000 1.397 100 H HN 0.415 nan 8.280 nan 0.000 0.572 101 S N -2.849 112.922 115.700 0.118 0.000 2.611 101 S HA 0.398 4.870 4.470 0.003 0.000 0.268 101 S C 1.312 175.954 174.600 0.070 0.000 1.156 101 S CA -0.485 57.764 58.200 0.081 0.000 0.817 101 S CB 1.145 64.388 63.200 0.071 0.000 1.122 101 S HN 0.101 nan 8.310 nan 0.000 0.466 102 G N 0.559 109.400 108.800 0.069 0.000 2.408 102 G HA2 0.148 4.110 3.960 0.003 0.000 0.217 102 G HA3 0.148 4.110 3.960 0.003 0.000 0.217 102 G C 1.438 176.359 174.900 0.034 0.000 1.150 102 G CA 0.931 46.045 45.100 0.023 0.000 0.776 102 G HN 1.307 nan 8.290 nan 0.000 0.542 103 A N 0.358 123.215 122.820 0.061 0.000 1.930 103 A HA -0.033 4.289 4.320 0.003 0.000 0.217 103 A C 2.312 179.930 177.584 0.056 0.000 1.175 103 A CA 1.779 53.859 52.037 0.073 0.000 0.627 103 A CB -0.307 18.740 19.000 0.078 0.000 0.815 103 A HN 0.454 nan 8.150 nan 0.000 0.443 104 Q N -0.745 119.088 119.800 0.055 0.000 2.172 104 Q HA 0.030 4.372 4.340 0.003 0.000 0.200 104 Q C 2.389 178.418 176.000 0.049 0.000 0.964 104 Q CA 1.019 56.855 55.803 0.054 0.000 0.855 104 Q CB -0.312 28.469 28.738 0.072 0.000 0.918 104 Q HN 0.673 nan 8.270 nan 0.000 0.444 105 A N 1.563 124.406 122.820 0.038 0.000 1.902 105 A HA -0.212 4.110 4.320 0.003 0.000 0.217 105 A C 1.750 179.337 177.584 0.004 0.000 1.181 105 A CA 1.574 53.620 52.037 0.015 0.000 0.623 105 A CB -0.467 18.517 19.000 -0.028 0.000 0.818 105 A HN 0.263 nan 8.150 nan 0.000 0.443 106 N N 0.274 118.979 118.700 0.008 0.000 2.166 106 N HA -0.099 4.643 4.740 0.003 0.000 0.186 106 N C 1.789 177.312 175.510 0.021 0.000 1.019 106 N CA 1.502 54.555 53.050 0.006 0.000 0.856 106 N CB -0.789 37.716 38.487 0.029 0.000 0.993 106 N HN 0.471 nan 8.380 nan 0.000 0.426 107 G N 0.158 108.982 108.800 0.040 0.000 2.402 107 G HA2 -0.121 3.841 3.960 0.003 0.000 0.216 107 G HA3 -0.121 3.841 3.960 0.003 0.000 0.216 107 G C 1.590 176.528 174.900 0.063 0.000 1.162 107 G CA 0.995 46.131 45.100 0.059 0.000 0.777 107 G HN 0.441 nan 8.290 nan 0.000 0.539 108 A N 0.006 122.854 122.820 0.048 0.000 1.930 108 A HA 0.170 4.492 4.320 0.003 0.000 0.217 108 A C 2.536 180.146 177.584 0.043 0.000 1.175 108 A CA 1.609 53.676 52.037 0.049 0.000 0.627 108 A CB -0.393 18.637 19.000 0.050 0.000 0.815 108 A HN 0.235 nan 8.150 nan 0.000 0.443 109 V N -0.347 119.582 119.914 0.025 0.000 2.488 109 V HA -0.228 3.894 4.120 0.003 0.000 0.246 109 V C 2.555 178.651 176.094 0.003 0.000 1.046 109 V CA 1.985 64.288 62.300 0.004 0.000 1.053 109 V CB -0.614 31.197 31.823 -0.020 0.000 0.679 109 V HN 0.561 nan 8.190 nan 0.000 0.458 110 M N -0.738 118.874 119.600 0.021 0.000 2.175 110 M HA -0.101 4.381 4.480 0.003 0.000 0.264 110 M C 2.025 178.415 176.300 0.150 0.000 1.063 110 M CA 1.741 57.049 55.300 0.013 0.000 1.119 110 M CB -0.292 32.342 32.600 0.056 0.000 1.377 110 M HN 0.251 nan 8.290 nan 0.000 0.415 111 L N -0.712 120.616 121.223 0.175 0.000 2.217 111 L HA -0.073 4.269 4.340 0.003 0.000 0.211 111 L C 2.714 179.641 176.870 0.096 0.000 1.107 111 L CA 0.854 55.795 54.840 0.168 0.000 0.783 111 L CB -0.904 41.213 42.059 0.097 0.000 0.919 111 L HN 0.283 nan 8.230 nan 0.000 0.442 112 A N -0.290 122.564 122.820 0.056 0.000 1.929 112 A HA -0.099 4.223 4.320 0.003 0.000 0.216 112 A C 2.013 179.601 177.584 0.007 0.000 1.176 112 A CA 1.267 53.319 52.037 0.025 0.000 0.628 112 A CB -0.169 18.838 19.000 0.012 0.000 0.816 112 A HN 0.287 nan 8.150 nan 0.000 0.444 113 L N -1.926 119.292 121.223 -0.008 0.000 2.515 113 L HA 0.450 4.792 4.340 0.003 0.000 0.223 113 L C 0.958 177.794 176.870 -0.057 0.000 1.079 113 L CA 0.866 55.675 54.840 -0.052 0.000 0.857 113 L CB -0.123 41.885 42.059 -0.086 0.000 1.050 113 L HN 0.352 nan 8.230 nan 0.000 0.476 114 A N -1.045 121.762 122.820 -0.021 0.000 2.413 114 A HA 0.788 5.110 4.320 0.003 0.000 0.307 114 A C -0.236 177.453 177.584 0.175 0.000 1.087 114 A CA -0.242 51.790 52.037 -0.007 0.000 0.750 114 A CB 0.935 19.778 19.000 -0.261 0.000 1.296 114 A HN -0.017 nan 8.150 nan 0.000 0.423 115 K N 2.175 122.680 120.400 0.176 0.000 2.118 115 K HA 0.814 5.136 4.320 0.003 0.000 0.254 115 K C -2.857 173.898 176.600 0.260 0.000 0.961 115 K CA -2.108 54.284 56.287 0.175 0.000 0.876 115 K CB 0.085 32.636 32.500 0.084 0.000 1.077 115 K HN 0.690 nan 8.250 nan 0.000 0.440 116 P HA 0.067 nan 4.420 nan 0.000 0.262 116 P C 0.857 178.194 177.300 0.062 0.000 1.182 116 P CA 1.806 64.900 63.100 -0.010 0.000 0.761 116 P CB 0.597 32.253 31.700 -0.073 0.000 0.795 117 G N 2.178 111.029 108.800 0.084 0.000 2.234 117 G HA2 -0.186 3.776 3.960 0.003 0.000 0.235 117 G HA3 -0.186 3.776 3.960 0.003 0.000 0.235 117 G C 0.004 174.984 174.900 0.134 0.000 0.997 117 G CA -0.119 45.032 45.100 0.085 0.000 0.623 117 G HN 0.527 nan 8.290 nan 0.000 0.514 118 D N 1.544 122.067 120.400 0.204 0.000 2.400 118 D HA 0.454 5.096 4.640 0.003 0.000 0.238 118 D C 0.793 177.158 176.300 0.108 0.000 1.157 118 D CA 0.810 54.890 54.000 0.134 0.000 0.889 118 D CB 0.704 41.557 40.800 0.089 0.000 1.199 118 D HN 0.127 nan 8.370 nan 0.000 0.436 119 T N 1.086 115.659 114.554 0.033 0.000 2.856 119 T HA 0.412 4.764 4.350 0.003 0.000 0.292 119 T C -0.100 174.552 174.700 -0.079 0.000 0.980 119 T CA -0.512 61.587 62.100 -0.003 0.000 1.091 119 T CB 0.828 69.707 68.868 0.018 0.000 0.936 119 T HN -0.026 nan 8.240 nan 0.000 0.503 120 V N 4.420 124.261 119.914 -0.121 0.000 2.531 120 V HA 0.484 4.606 4.120 0.003 0.000 0.301 120 V C -0.715 175.311 176.094 -0.113 0.000 1.034 120 V CA -0.917 61.273 62.300 -0.183 0.000 0.865 120 V CB 1.816 33.422 31.823 -0.361 0.000 0.995 120 V HN 0.657 nan 8.190 nan 0.000 0.424 121 L N 4.821 126.011 121.223 -0.055 0.000 2.294 121 L HA 0.938 5.280 4.340 0.003 0.000 0.283 121 L C 0.252 177.173 176.870 0.085 0.000 1.015 121 L CA 0.480 55.340 54.840 0.033 0.000 0.831 121 L CB 0.968 43.095 42.059 0.113 0.000 1.217 121 L HN 0.751 nan 8.230 nan 0.000 0.420 122 G N 3.992 112.772 108.800 -0.034 0.000 2.658 122 G HA2 0.488 4.450 3.960 0.003 0.000 0.292 122 G HA3 0.488 4.450 3.960 0.003 0.000 0.292 122 G C -1.313 173.183 174.900 -0.673 0.000 1.320 122 G CA -0.882 44.099 45.100 -0.198 0.000 0.933 122 G HN 0.595 nan 8.290 nan 0.000 0.476 123 M N 0.946 120.075 119.600 -0.785 0.000 2.250 123 M HA 0.574 5.056 4.480 0.003 0.000 0.344 123 M C 0.074 176.149 176.300 -0.376 0.000 1.150 123 M CA -0.023 54.705 55.300 -0.953 0.000 1.147 123 M CB 1.260 33.537 32.600 -0.538 0.000 1.498 123 M HN 0.660 nan 8.290 nan 0.000 0.461 124 S N 2.801 118.296 115.700 -0.341 0.000 2.636 124 S HA 0.670 5.142 4.470 0.003 0.000 0.266 124 S C -1.698 172.804 174.600 -0.162 0.000 1.147 124 S CA -0.775 57.335 58.200 -0.149 0.000 0.815 124 S CB 1.049 64.180 63.200 -0.114 0.000 1.119 124 S HN 0.599 nan 8.310 nan 0.000 0.470 145 N N 1.821 120.633 118.700 0.186 0.000 2.482 145 N HA 0.554 5.296 4.740 0.003 0.000 0.242 145 N C -0.809 174.719 175.510 0.030 0.000 1.100 145 N CA 0.036 53.129 53.050 0.072 0.000 0.946 145 N CB 0.719 39.232 38.487 0.044 0.000 1.227 145 N HN 0.800 nan 8.380 nan 0.000 0.508 146 A N 4.494 127.324 122.820 0.016 0.000 2.302 146 A HA 0.493 4.815 4.320 0.003 0.000 0.295 146 A C -0.282 177.253 177.584 -0.082 0.000 1.235 146 A CA -0.470 51.544 52.037 -0.039 0.000 0.876 146 A CB -0.002 18.979 19.000 -0.032 0.000 1.133 146 A HN 0.688 nan 8.150 nan 0.000 0.533 147 L N 1.819 122.973 121.223 -0.116 0.000 2.322 147 L HA 0.606 4.948 4.340 0.003 0.000 0.269 147 L C -0.230 176.572 176.870 -0.113 0.000 1.012 147 L CA -0.897 53.855 54.840 -0.147 0.000 0.815 147 L CB 1.943 43.841 42.059 -0.268 0.000 1.295 147 L HN 0.694 nan 8.230 nan 0.000 0.438 148 Q N 0.466 120.209 119.800 -0.096 0.000 2.377 148 Q HA 0.503 4.846 4.340 0.003 0.000 0.271 148 Q C -1.506 174.490 176.000 -0.007 0.000 1.077 148 Q CA -0.553 55.180 55.803 -0.116 0.000 0.820 148 Q CB 2.542 31.200 28.738 -0.134 0.000 1.347 148 Q HN 0.403 nan 8.270 nan 0.000 0.444 149 Y N -1.316 118.966 120.300 -0.030 0.000 2.509 149 Y HA 0.963 5.515 4.550 0.004 0.000 0.341 149 Y C 0.216 176.089 175.900 -0.046 0.000 1.038 149 Y CA -0.958 57.132 58.100 -0.018 0.000 1.089 149 Y CB 1.260 39.721 38.460 0.003 0.000 1.241 149 Y HN 0.591 nan 8.280 nan 0.000 0.468 150 G N 0.862 109.713 108.800 0.084 0.000 3.356 150 G HA2 0.604 4.566 3.960 0.003 0.000 0.178 150 G HA3 0.604 4.566 3.960 0.003 0.000 0.178 150 G C -0.816 174.103 174.900 0.032 0.000 1.130 150 G CA -0.281 44.797 45.100 -0.037 0.000 0.800 150 G HN 1.179 nan 8.290 nan 0.000 0.669 151 V N -2.013 117.910 119.914 0.015 0.000 3.113 151 V HA 0.794 4.916 4.120 0.003 0.000 0.316 151 V C 0.313 176.533 176.094 0.211 0.000 1.125 151 V CA -0.502 61.850 62.300 0.085 0.000 1.026 151 V CB 1.257 33.149 31.823 0.114 0.000 1.080 151 V HN 0.839 nan 8.190 nan 0.000 0.444 152 S N 0.667 116.472 115.700 0.175 0.000 2.549 152 S HA 0.209 4.682 4.470 0.003 0.000 0.283 152 S C 1.252 175.994 174.600 0.237 0.000 1.320 152 S CA 0.171 58.473 58.200 0.170 0.000 1.058 152 S CB 0.442 63.697 63.200 0.091 0.000 0.882 152 S HN 0.926 nan 8.310 nan 0.000 0.498 153 R N 2.470 123.037 120.500 0.112 0.000 2.280 153 R HA 0.103 4.446 4.340 0.003 0.000 0.207 153 R C 1.612 177.876 176.300 -0.059 0.000 1.043 153 R CA 1.270 57.284 56.100 -0.143 0.000 1.006 153 R CB -1.109 28.770 30.300 -0.702 0.000 0.885 153 R HN 0.675 nan 8.270 nan 0.000 0.467 154 D N 1.517 121.916 120.400 -0.001 0.000 2.232 154 D HA -0.097 4.546 4.640 0.003 0.000 0.220 154 D C 2.075 178.397 176.300 0.037 0.000 0.982 154 D CA 1.164 55.166 54.000 0.003 0.000 0.892 154 D CB -0.561 40.240 40.800 0.002 0.000 1.040 154 D HN 0.379 nan 8.370 nan 0.000 0.463 155 T N -3.960 110.629 114.554 0.059 0.000 3.057 155 T HA 0.166 4.518 4.350 0.003 0.000 0.254 155 T C 1.339 176.094 174.700 0.092 0.000 1.094 155 T CA 0.946 63.085 62.100 0.065 0.000 1.088 155 T CB 0.440 69.344 68.868 0.061 0.000 0.934 155 T HN 0.297 nan 8.240 nan 0.000 0.497 156 M N -0.353 119.327 119.600 0.134 0.000 2.908 156 M HA -0.116 4.366 4.480 0.003 0.000 0.191 156 M C -0.355 176.064 176.300 0.198 0.000 0.619 156 M CA 0.473 55.873 55.300 0.166 0.000 0.709 156 M CB -2.556 30.118 32.600 0.123 0.000 2.554 156 M HN 0.424 nan 8.290 nan 0.000 0.356 157 L N 0.013 121.341 121.223 0.176 0.000 2.360 157 L HA 0.531 4.873 4.340 0.003 0.000 0.271 157 L C 0.976 177.917 176.870 0.118 0.000 1.057 157 L CA -0.975 54.001 54.840 0.226 0.000 0.803 157 L CB 1.228 43.385 42.059 0.165 0.000 1.207 157 L HN 0.046 nan 8.230 nan 0.000 0.445 158 I N 1.757 122.344 120.570 0.028 0.000 2.752 158 I HA -0.114 4.058 4.170 0.003 0.000 0.289 158 I C 0.217 176.157 176.117 -0.296 0.000 1.197 158 I CA 0.605 61.746 61.300 -0.266 0.000 1.432 158 I CB 0.168 37.804 38.000 -0.608 0.000 1.359 158 I HN 0.549 nan 8.210 nan 0.000 0.571 159 D N 6.578 126.831 120.400 -0.244 0.000 2.443 159 D HA 0.116 4.758 4.640 0.003 0.000 0.221 159 D C 0.471 176.620 176.300 -0.251 0.000 1.097 159 D CA -0.261 53.645 54.000 -0.156 0.000 0.865 159 D CB 0.532 41.306 40.800 -0.043 0.000 1.034 159 D HN 0.331 nan 8.370 nan 0.000 0.511 160 Y N 1.526 121.726 120.300 -0.166 0.000 2.293 160 Y HA -0.115 4.438 4.550 0.004 0.000 0.291 160 Y C 1.942 177.729 175.900 -0.189 0.000 1.137 160 Y CA 0.799 58.738 58.100 -0.267 0.000 1.202 160 Y CB 0.236 38.508 38.460 -0.314 0.000 0.990 160 Y HN 0.396 nan 8.280 nan 0.000 0.537 161 D N -0.404 120.004 120.400 0.013 0.000 2.224 161 D HA -0.155 4.487 4.640 0.003 0.000 0.205 161 D C 1.962 178.248 176.300 -0.024 0.000 0.965 161 D CA 1.036 55.031 54.000 -0.008 0.000 0.852 161 D CB -0.070 40.730 40.800 0.000 0.000 0.947 161 D HN 0.365 nan 8.370 nan 0.000 0.494 162 Q N 0.820 120.597 119.800 -0.038 0.000 2.137 162 Q HA -0.048 4.294 4.340 0.003 0.000 0.198 162 Q C 2.014 177.990 176.000 -0.041 0.000 0.960 162 Q CA 0.772 56.562 55.803 -0.023 0.000 0.847 162 Q CB -0.184 28.553 28.738 -0.002 0.000 0.915 162 Q HN 0.002 nan 8.270 nan 0.000 0.448 163 V N 1.167 121.005 119.914 -0.127 0.000 2.392 163 V HA -0.265 3.857 4.120 0.003 0.000 0.249 163 V C 2.289 178.336 176.094 -0.079 0.000 1.059 163 V CA 2.260 64.446 62.300 -0.190 0.000 1.051 163 V CB -0.669 30.895 31.823 -0.433 0.000 0.658 163 V HN 0.549 nan 8.190 nan 0.000 0.455 164 E N 0.225 120.389 120.200 -0.060 0.000 2.072 164 E HA -0.190 4.162 4.350 0.003 0.000 0.191 164 E C 2.233 178.830 176.600 -0.004 0.000 0.985 164 E CA 1.218 57.605 56.400 -0.022 0.000 0.801 164 E CB -0.230 29.457 29.700 -0.021 0.000 0.750 164 E HN 0.565 nan 8.360 nan 0.000 0.452 165 A N 0.981 123.798 122.820 -0.005 0.000 1.933 165 A HA -0.136 4.186 4.320 0.003 0.000 0.218 165 A C 2.177 179.769 177.584 0.013 0.000 1.175 165 A CA 1.055 53.092 52.037 -0.000 0.000 0.628 165 A CB -0.597 18.403 19.000 0.000 0.000 0.814 165 A HN 0.316 nan 8.150 nan 0.000 0.444 166 L N -0.899 120.356 121.223 0.054 0.000 2.093 166 L HA -0.170 4.172 4.340 0.003 0.000 0.208 166 L C 3.082 180.048 176.870 0.160 0.000 1.085 166 L CA 0.946 55.877 54.840 0.152 0.000 0.755 166 L CB -0.515 41.665 42.059 0.202 0.000 0.904 166 L HN 0.441 nan 8.230 nan 0.000 0.435 167 A N -0.801 122.073 122.820 0.091 0.000 1.902 167 A HA -0.209 4.113 4.320 0.003 0.000 0.217 167 A C 2.268 179.883 177.584 0.051 0.000 1.181 167 A CA 1.262 53.348 52.037 0.081 0.000 0.623 167 A CB -0.338 18.695 19.000 0.055 0.000 0.818 167 A HN 0.368 nan 8.150 nan 0.000 0.443 168 Q N -0.756 119.055 119.800 0.018 0.000 2.119 168 Q HA -0.208 4.134 4.340 0.003 0.000 0.201 168 Q C 2.221 178.196 176.000 -0.041 0.000 0.972 168 Q CA 1.816 57.614 55.803 -0.007 0.000 0.847 168 Q CB -0.330 28.399 28.738 -0.015 0.000 0.903 168 Q HN 0.910 nan 8.270 nan 0.000 0.433 169 Q N -0.544 119.198 119.800 -0.096 0.000 2.079 169 Q HA -0.151 4.191 4.340 0.003 0.000 0.200 169 Q C 1.328 177.165 176.000 -0.272 0.000 0.974 169 Q CA 1.097 56.751 55.803 -0.250 0.000 0.840 169 Q CB 0.190 28.657 28.738 -0.452 0.000 0.898 169 Q HN 0.472 nan 8.270 nan 0.000 0.430 170 H N -0.303 118.778 119.070 0.019 0.000 2.648 170 H HA 0.149 4.707 4.556 0.003 0.000 0.265 170 H C -0.057 175.280 175.328 0.015 0.000 0.961 170 H CA 0.261 56.321 56.048 0.019 0.000 1.185 170 H CB 0.789 30.565 29.762 0.024 0.000 1.449 170 H HN 0.086 nan 8.280 nan 0.000 0.523 171 K N 1.172 121.635 120.400 0.104 0.000 3.689 171 K HA -0.116 4.206 4.320 0.003 0.000 0.276 171 K C -2.568 174.069 176.600 0.062 0.000 0.932 171 K CA 0.067 56.393 56.287 0.064 0.000 0.758 171 K CB -1.633 30.891 32.500 0.040 0.000 1.500 171 K HN 0.459 nan 8.250 nan 0.000 0.448 172 P HA 0.046 nan 4.420 nan 0.000 0.272 172 P C 0.855 178.154 177.300 -0.001 0.000 1.223 172 P CA -0.055 63.061 63.100 0.025 0.000 0.784 172 P CB 0.919 32.634 31.700 0.024 0.000 0.923 173 S N 1.328 117.008 115.700 -0.035 0.000 2.501 173 S HA 0.104 4.576 4.470 0.003 0.000 0.220 173 S C 0.498 175.050 174.600 -0.079 0.000 0.997 173 S CA 0.104 58.274 58.200 -0.050 0.000 0.919 173 S CB -0.346 62.821 63.200 -0.054 0.000 0.778 173 S HN 0.387 nan 8.310 nan 0.000 0.523 174 L N 0.870 122.035 121.223 -0.096 0.000 2.505 174 L HA 0.628 4.970 4.340 0.003 0.000 0.266 174 L C -1.638 175.190 176.870 -0.071 0.000 0.954 174 L CA -0.732 54.041 54.840 -0.111 0.000 0.852 174 L CB 1.935 43.871 42.059 -0.203 0.000 1.282 174 L HN 0.199 nan 8.230 nan 0.000 0.403 175 I N 5.632 126.192 120.570 -0.017 0.000 2.441 175 I HA 0.482 4.654 4.170 0.003 0.000 0.295 175 I C -0.607 175.504 176.117 -0.010 0.000 0.994 175 I CA -0.598 60.719 61.300 0.028 0.000 1.144 175 I CB 1.794 39.854 38.000 0.100 0.000 1.314 175 I HN 0.488 nan 8.210 nan 0.000 0.445 176 I N 5.170 125.730 120.570 -0.016 0.000 2.433 176 I HA 0.615 4.787 4.170 0.003 0.000 0.292 176 I C 0.010 176.075 176.117 -0.087 0.000 1.001 176 I CA -0.440 60.816 61.300 -0.074 0.000 1.119 176 I CB 1.886 39.808 38.000 -0.130 0.000 1.289 176 I HN 0.583 nan 8.210 nan 0.000 0.438 177 A N 4.140 126.844 122.820 -0.193 0.000 2.354 177 A HA 0.951 5.274 4.320 0.003 0.000 0.321 177 A C 0.395 177.978 177.584 -0.001 0.000 1.125 177 A CA 0.150 52.003 52.037 -0.307 0.000 0.799 177 A CB 1.200 19.728 19.000 -0.787 0.000 1.293 177 A HN 1.106 nan 8.150 nan 0.000 0.452 178 G N 0.025 108.886 108.800 0.103 0.000 2.509 178 G HA2 0.055 4.017 3.960 0.003 0.000 0.256 178 G HA3 0.055 4.017 3.960 0.003 0.000 0.256 178 G C 0.791 175.852 174.900 0.267 0.000 1.152 178 G CA 1.055 46.282 45.100 0.212 0.000 0.951 178 G HN 2.472 nan 8.290 nan 0.000 0.559 179 F N 0.125 120.137 119.950 0.104 0.000 2.586 179 F HA -0.288 4.241 4.527 0.003 0.000 0.638 179 F C 1.243 177.179 175.800 0.227 0.000 0.493 179 F CA 2.863 60.932 58.000 0.115 0.000 0.761 179 F CB -1.514 37.488 39.000 0.003 0.000 1.635 179 F HN 1.313 nan 8.300 nan 0.000 0.259 180 S N 0.547 116.304 115.700 0.094 0.000 2.610 180 S HA 0.732 5.204 4.470 0.003 0.000 0.273 180 S C 0.357 174.790 174.600 -0.279 0.000 1.274 180 S CA -0.214 57.908 58.200 -0.130 0.000 1.023 180 S CB 1.483 64.675 63.200 -0.012 0.000 0.962 180 S HN 0.770 nan 8.310 nan 0.000 0.523 181 A N 2.638 125.156 122.820 -0.503 0.000 3.037 181 A HA 0.296 4.618 4.320 0.003 0.000 0.272 181 A C -0.624 176.867 177.584 -0.156 0.000 1.723 181 A CA -0.142 51.586 52.037 -0.514 0.000 1.413 181 A CB -0.872 17.789 19.000 -0.564 0.000 1.112 181 A HN 0.677 nan 8.150 nan 0.000 0.606 182 Y N 3.738 123.933 120.300 -0.174 0.000 2.326 182 Y HA 0.485 5.037 4.550 0.003 0.000 0.337 182 Y C -1.898 173.963 175.900 -0.065 0.000 1.023 182 Y CA -2.330 55.722 58.100 -0.080 0.000 1.143 182 Y CB 1.720 40.177 38.460 -0.005 0.000 1.183 182 Y HN 0.405 nan 8.280 nan 0.000 0.485 183 P HA 0.132 nan 4.420 nan 0.000 0.257 183 P C -0.394 176.668 177.300 -0.395 0.000 1.325 183 P CA 0.523 63.405 63.100 -0.364 0.000 0.850 183 P CB 0.497 32.026 31.700 -0.285 0.000 1.324 184 R N 0.252 120.345 120.500 -0.678 0.000 2.939 184 R HA 0.437 4.779 4.340 0.003 0.000 0.254 184 R C 0.368 176.677 176.300 0.015 0.000 1.123 184 R CA -1.155 54.737 56.100 -0.347 0.000 1.020 184 R CB 0.914 30.984 30.300 -0.383 0.000 1.206 184 R HN -0.041 nan 8.270 nan 0.000 0.491 185 K N 1.054 121.526 120.400 0.119 0.000 2.469 185 K HA 0.142 4.464 4.320 0.003 0.000 0.274 185 K C -0.137 176.656 176.600 0.321 0.000 0.983 185 K CA 0.288 56.699 56.287 0.207 0.000 0.974 185 K CB 0.290 32.782 32.500 -0.014 0.000 0.913 185 K HN 0.260 nan 8.250 nan 0.000 0.493 186 L N 2.168 123.562 121.223 0.285 0.000 2.296 186 L HA 0.157 4.499 4.340 0.003 0.000 0.286 186 L C -0.103 176.592 176.870 -0.290 0.000 1.023 186 L CA -0.743 54.145 54.840 0.081 0.000 0.812 186 L CB 1.378 43.377 42.059 -0.100 0.000 1.223 186 L HN 0.587 nan 8.230 nan 0.000 0.421 187 D N 3.044 123.409 120.400 -0.058 0.000 2.483 187 D HA 0.118 4.760 4.640 0.003 0.000 0.220 187 D C 0.807 177.051 176.300 -0.093 0.000 1.173 187 D CA -0.032 53.804 54.000 -0.273 0.000 0.964 187 D CB 0.337 40.764 40.800 -0.622 0.000 1.046 187 D HN 0.316 nan 8.370 nan 0.000 0.517 188 F N 1.537 121.564 119.950 0.128 0.000 2.234 188 F HA -0.103 4.426 4.527 0.003 0.000 0.299 188 F C 2.492 178.192 175.800 -0.167 0.000 1.087 188 F CA 0.570 58.664 58.000 0.157 0.000 1.340 188 F CB 0.039 39.160 39.000 0.201 0.000 1.031 188 F HN 0.424 nan 8.300 nan 0.000 0.500 189 A N 0.366 122.930 122.820 -0.427 0.000 1.933 189 A HA -0.223 4.099 4.320 0.003 0.000 0.218 189 A C 2.094 179.575 177.584 -0.172 0.000 1.175 189 A CA 1.800 53.540 52.037 -0.496 0.000 0.628 189 A CB -0.578 18.157 19.000 -0.442 0.000 0.814 189 A HN 0.268 nan 8.150 nan 0.000 0.444 190 R N -1.160 119.203 120.500 -0.229 0.000 2.090 190 R HA 0.013 4.355 4.340 0.003 0.000 0.228 190 R C 1.565 177.789 176.300 -0.128 0.000 1.110 190 R CA 1.401 57.336 56.100 -0.274 0.000 0.973 190 R CB -0.875 29.051 30.300 -0.623 0.000 0.869 190 R HN 0.408 nan 8.270 nan 0.000 0.440 191 F N 0.458 120.419 119.950 0.017 0.000 2.171 191 F HA -0.094 4.434 4.527 0.002 0.000 0.300 191 F C 2.392 178.237 175.800 0.076 0.000 1.090 191 F CA 1.704 59.763 58.000 0.099 0.000 1.293 191 F CB -0.384 38.733 39.000 0.196 0.000 1.013 191 F HN 0.043 nan 8.300 nan 0.000 0.486 192 R N 0.862 121.510 120.500 0.247 0.000 2.092 192 R HA -0.016 4.326 4.340 0.003 0.000 0.231 192 R C 2.086 178.454 176.300 0.113 0.000 1.119 192 R CA 1.495 57.698 56.100 0.171 0.000 0.970 192 R CB -1.020 29.370 30.300 0.150 0.000 0.864 192 R HN 0.164 nan 8.270 nan 0.000 0.440 193 A N 0.415 123.273 122.820 0.064 0.000 1.902 193 A HA -0.062 4.260 4.320 0.003 0.000 0.217 193 A C 2.288 179.895 177.584 0.039 0.000 1.181 193 A CA 1.552 53.608 52.037 0.032 0.000 0.623 193 A CB -0.547 18.444 19.000 -0.015 0.000 0.818 193 A HN 0.358 nan 8.150 nan 0.000 0.443 194 I N -0.272 120.325 120.570 0.045 0.000 2.179 194 I HA -0.269 3.903 4.170 0.003 0.000 0.242 194 I C 2.980 179.143 176.117 0.076 0.000 1.088 194 I CA 1.028 62.356 61.300 0.047 0.000 1.357 194 I CB -0.318 37.708 38.000 0.043 0.000 1.051 194 I HN 0.353 nan 8.210 nan 0.000 0.409 195 A N 0.508 123.398 122.820 0.118 0.000 1.908 195 A HA -0.254 4.068 4.320 0.003 0.000 0.218 195 A C 1.953 179.598 177.584 0.101 0.000 1.181 195 A CA 2.151 54.261 52.037 0.122 0.000 0.627 195 A CB -0.643 18.459 19.000 0.171 0.000 0.818 195 A HN 0.348 nan 8.150 nan 0.000 0.445 196 D N 0.024 120.484 120.400 0.101 0.000 2.178 196 D HA -0.127 4.515 4.640 0.003 0.000 0.201 196 D C 2.383 178.717 176.300 0.056 0.000 0.980 196 D CA 1.716 55.767 54.000 0.084 0.000 0.842 196 D CB -0.351 40.492 40.800 0.072 0.000 0.948 196 D HN 0.599 nan 8.370 nan 0.000 0.472 197 S N -0.046 115.682 115.700 0.047 0.000 2.474 197 S HA -0.089 4.383 4.470 0.003 0.000 0.235 197 S C 1.752 176.369 174.600 0.028 0.000 0.997 197 S CA 1.031 59.249 58.200 0.030 0.000 0.949 197 S CB -0.124 63.089 63.200 0.021 0.000 0.766 197 S HN 0.203 nan 8.310 nan 0.000 0.517 198 V N -3.627 116.308 119.914 0.035 0.000 3.346 198 V HA 0.724 4.847 4.120 0.003 0.000 0.309 198 V C 1.193 177.304 176.094 0.028 0.000 1.457 198 V CA -0.011 62.306 62.300 0.030 0.000 1.069 198 V CB -0.616 31.226 31.823 0.033 0.000 0.944 198 V HN 0.721 nan 8.190 nan 0.000 0.449 199 G N 0.470 109.290 108.800 0.033 0.000 2.147 199 G HA2 -0.035 3.927 3.960 0.003 0.000 0.244 199 G HA3 -0.035 3.927 3.960 0.003 0.000 0.244 199 G C 0.330 175.236 174.900 0.009 0.000 1.005 199 G CA 0.372 45.486 45.100 0.024 0.000 0.713 199 G HN 1.731 nan 8.290 nan 0.000 0.515 200 A N -0.188 122.646 122.820 0.023 0.000 2.316 200 A HA 0.723 5.045 4.320 0.003 0.000 0.284 200 A C 0.643 178.226 177.584 -0.003 0.000 1.115 200 A CA -0.384 51.654 52.037 0.003 0.000 0.812 200 A CB 0.749 19.763 19.000 0.025 0.000 1.064 200 A HN 0.197 nan 8.150 nan 0.000 0.489 201 K N 0.241 120.581 120.400 -0.100 0.000 2.202 201 K HA 0.360 4.683 4.320 0.003 0.000 0.264 201 K C -0.939 175.703 176.600 0.070 0.000 1.010 201 K CA -0.392 55.781 56.287 -0.191 0.000 0.940 201 K CB 1.158 33.453 32.500 -0.341 0.000 0.983 201 K HN 0.504 nan 8.250 nan 0.000 0.475 202 L N 2.779 124.202 121.223 0.333 0.000 2.305 202 L HA 0.442 4.785 4.340 0.003 0.000 0.284 202 L C -0.657 176.289 176.870 0.127 0.000 1.013 202 L CA -0.232 54.731 54.840 0.206 0.000 0.819 202 L CB 1.269 43.455 42.059 0.211 0.000 1.227 202 L HN 0.660 nan 8.230 nan 0.000 0.417 203 M N 5.773 125.383 119.600 0.018 0.000 2.294 203 M HA 0.659 5.141 4.480 0.003 0.000 0.335 203 M C -1.772 174.482 176.300 -0.077 0.000 1.079 203 M CA -0.611 54.668 55.300 -0.035 0.000 0.982 203 M CB 1.724 34.287 32.600 -0.062 0.000 1.651 203 M HN 0.397 nan 8.290 nan 0.000 0.437 204 V N 3.983 123.826 119.914 -0.119 0.000 2.409 204 V HA 0.299 4.421 4.120 0.003 0.000 0.291 204 V C -0.823 175.191 176.094 -0.132 0.000 1.020 204 V CA -0.590 61.618 62.300 -0.154 0.000 0.848 204 V CB 1.626 33.235 31.823 -0.356 0.000 0.990 204 V HN 0.813 nan 8.190 nan 0.000 0.430 205 D N 5.520 125.890 120.400 -0.049 0.000 2.428 205 D HA 0.274 4.916 4.640 0.003 0.000 0.221 205 D C 0.752 177.042 176.300 -0.017 0.000 1.123 205 D CA -0.475 53.507 54.000 -0.031 0.000 0.869 205 D CB 1.229 42.086 40.800 0.095 0.000 1.032 205 D HN 0.599 nan 8.370 nan 0.000 0.506 206 M N 1.938 121.474 119.600 -0.108 0.000 2.505 206 M HA 0.366 4.848 4.480 0.003 0.000 0.230 206 M C 1.379 177.637 176.300 -0.071 0.000 1.153 206 M CA -0.314 54.952 55.300 -0.057 0.000 0.997 206 M CB 0.677 33.214 32.600 -0.106 0.000 1.606 206 M HN 0.161 nan 8.290 nan 0.000 0.481 207 A N 1.043 123.771 122.820 -0.154 0.000 1.927 207 A HA -0.215 4.107 4.320 0.003 0.000 0.220 207 A C 1.878 179.341 177.584 -0.202 0.000 1.185 207 A CA 1.878 53.773 52.037 -0.237 0.000 0.639 207 A CB -1.212 17.572 19.000 -0.361 0.000 0.820 207 A HN 0.740 nan 8.150 nan 0.000 0.451 208 H N -0.888 118.178 119.070 -0.006 0.000 2.529 208 H HA 0.115 4.673 4.556 0.003 0.000 0.277 208 H C 1.421 176.831 175.328 0.138 0.000 0.999 208 H CA 1.457 57.541 56.048 0.060 0.000 1.256 208 H CB 0.086 29.882 29.762 0.056 0.000 1.402 208 H HN 0.774 nan 8.280 nan 0.000 0.566 209 I N -4.092 116.580 120.570 0.170 0.000 4.219 209 I HA 0.435 4.607 4.170 0.003 0.000 0.329 209 I C 1.698 177.883 176.117 0.113 0.000 1.427 209 I CA -0.166 61.207 61.300 0.121 0.000 1.151 209 I CB 0.317 38.369 38.000 0.087 0.000 1.369 209 I HN -0.155 nan 8.210 nan 0.000 0.521 210 A N 2.049 124.950 122.820 0.135 0.000 1.908 210 A HA -0.040 4.282 4.320 0.003 0.000 0.218 210 A C 2.255 180.092 177.584 0.422 0.000 1.181 210 A CA 2.277 54.483 52.037 0.282 0.000 0.627 210 A CB -1.217 17.944 19.000 0.268 0.000 0.818 210 A HN 0.577 nan 8.150 nan 0.000 0.445 211 G N -0.970 108.021 108.800 0.317 0.000 2.421 211 G HA2 0.007 3.969 3.960 0.003 0.000 0.217 211 G HA3 0.007 3.969 3.960 0.003 0.000 0.217 211 G C 1.434 176.531 174.900 0.329 0.000 1.143 211 G CA 1.072 46.435 45.100 0.438 0.000 0.784 211 G HN 0.327 nan 8.290 nan 0.000 0.541 212 V N 1.094 121.111 119.914 0.172 0.000 2.358 212 V HA -0.104 4.018 4.120 0.003 0.000 0.246 212 V C 2.733 178.959 176.094 0.220 0.000 1.047 212 V CA 1.305 63.685 62.300 0.133 0.000 1.035 212 V CB -0.351 31.537 31.823 0.108 0.000 0.658 212 V HN 0.369 nan 8.190 nan 0.000 0.452 213 I N 0.727 121.468 120.570 0.284 0.000 2.226 213 I HA -0.213 3.959 4.170 0.003 0.000 0.245 213 I C 2.653 178.917 176.117 0.246 0.000 1.100 213 I CA 1.462 62.973 61.300 0.352 0.000 1.374 213 I CB -0.573 37.706 38.000 0.465 0.000 1.057 213 I HN 0.270 nan 8.210 nan 0.000 0.413 214 A N 0.561 123.492 122.820 0.186 0.000 2.024 214 A HA -0.099 4.223 4.320 0.003 0.000 0.220 214 A C 2.324 179.908 177.584 0.001 0.000 1.164 214 A CA 1.818 53.736 52.037 -0.198 0.000 0.643 214 A CB -0.602 18.260 19.000 -0.230 0.000 0.806 214 A HN 0.449 nan 8.150 nan 0.000 0.451 215 A N -2.134 120.791 122.820 0.175 0.000 2.275 215 A HA 0.438 4.760 4.320 0.003 0.000 0.212 215 A C 1.701 179.345 177.584 0.100 0.000 1.201 215 A CA 1.095 53.235 52.037 0.173 0.000 0.843 215 A CB -0.700 18.387 19.000 0.146 0.000 0.873 215 A HN 1.849 nan 8.150 nan 0.000 0.492 216 G N -0.709 108.153 108.800 0.104 0.000 2.136 216 G HA2 -0.228 3.734 3.960 0.003 0.000 0.242 216 G HA3 -0.228 3.734 3.960 0.003 0.000 0.242 216 G C 0.716 175.681 174.900 0.108 0.000 0.989 216 G CA 0.351 45.511 45.100 0.099 0.000 0.682 216 G HN 0.349 nan 8.290 nan 0.000 0.522 217 R N 0.001 120.579 120.500 0.130 0.000 2.393 217 R HA 0.213 4.555 4.340 0.003 0.000 0.244 217 R C 0.353 176.768 176.300 0.191 0.000 0.920 217 R CA 0.146 56.316 56.100 0.117 0.000 1.076 217 R CB 0.124 30.469 30.300 0.074 0.000 1.119 217 R HN 0.681 nan 8.270 nan 0.000 0.524 218 H N -0.732 118.416 119.070 0.130 0.000 3.046 218 H HA 0.371 4.929 4.556 0.003 0.000 0.363 218 H C -1.182 174.276 175.328 0.217 0.000 1.203 218 H CA -0.742 55.404 56.048 0.163 0.000 1.169 218 H CB 2.160 32.043 29.762 0.202 0.000 1.851 218 H HN 0.051 nan 8.280 nan 0.000 0.546 219 A N 3.301 126.166 122.820 0.075 0.000 2.587 219 A HA -0.053 4.269 4.320 0.003 0.000 0.235 219 A C 0.509 178.478 177.584 0.642 0.000 1.044 219 A CA 0.300 52.519 52.037 0.303 0.000 0.754 219 A CB -0.336 18.775 19.000 0.185 0.000 0.968 219 A HN 0.619 nan 8.150 nan 0.000 0.509 220 N N 2.971 121.944 118.700 0.454 0.000 2.414 220 N HA 0.276 5.018 4.740 0.003 0.000 0.256 220 N C -1.703 173.964 175.510 0.262 0.000 1.029 220 N CA -2.298 50.967 53.050 0.358 0.000 0.948 220 N CB 1.293 39.926 38.487 0.244 0.000 1.102 220 N HN 0.298 nan 8.380 nan 0.000 0.496 221 P HA -0.050 nan 4.420 nan 0.000 0.233 221 P C 1.157 178.352 177.300 -0.176 0.000 1.167 221 P CA 0.385 63.250 63.100 -0.390 0.000 0.770 221 P CB 0.497 31.536 31.700 -1.102 0.000 0.837 222 V N 0.952 120.809 119.914 -0.094 0.000 2.594 222 V HA -0.187 3.935 4.120 0.003 0.000 0.253 222 V C 2.229 178.257 176.094 -0.109 0.000 1.069 222 V CA 1.721 63.975 62.300 -0.077 0.000 1.082 222 V CB -1.297 30.521 31.823 -0.009 0.000 0.680 222 V HN 0.201 nan 8.190 nan 0.000 0.469 223 E N -1.256 118.838 120.200 -0.178 0.000 2.427 223 E HA -0.090 4.262 4.350 0.003 0.000 0.196 223 E C 1.609 177.866 176.600 -0.571 0.000 1.028 223 E CA 0.674 56.843 56.400 -0.384 0.000 0.864 223 E CB 0.061 29.447 29.700 -0.523 0.000 0.813 223 E HN 0.727 nan 8.360 nan 0.000 0.514 224 H N -1.752 117.312 119.070 -0.010 0.000 3.207 224 H HA 0.322 4.881 4.556 0.004 0.000 0.237 224 H C 0.384 175.666 175.328 -0.076 0.000 0.959 224 H CA 0.307 56.353 56.048 -0.004 0.000 1.091 224 H CB 0.361 30.192 29.762 0.114 0.000 1.447 224 H HN 0.019 nan 8.280 nan 0.000 0.477 225 A N 0.793 123.615 122.820 0.003 0.000 2.302 225 A HA 0.278 4.600 4.320 0.003 0.000 0.285 225 A C 0.374 177.889 177.584 -0.115 0.000 1.105 225 A CA -0.284 51.721 52.037 -0.054 0.000 0.816 225 A CB 0.532 19.479 19.000 -0.087 0.000 1.067 225 A HN 0.324 nan 8.150 nan 0.000 0.489 226 H N -0.118 118.949 119.070 -0.006 0.000 2.423 226 H HA 0.160 4.718 4.556 0.003 0.000 0.297 226 H C -0.114 175.196 175.328 -0.030 0.000 1.075 226 H CA 2.004 58.044 56.048 -0.012 0.000 1.342 226 H CB 0.091 29.846 29.762 -0.012 0.000 1.395 226 H HN 0.282 nan 8.280 nan 0.000 0.530 227 V N 0.195 120.147 119.914 0.063 0.000 2.969 227 V HA 0.279 4.402 4.120 0.003 0.000 0.304 227 V C -1.012 175.042 176.094 -0.068 0.000 1.192 227 V CA -1.016 61.282 62.300 -0.003 0.000 0.962 227 V CB 2.744 34.568 31.823 0.001 0.000 1.045 227 V HN -0.186 nan 8.190 nan 0.000 0.428 228 V N 2.678 122.527 119.914 -0.108 0.000 2.540 228 V HA 0.749 4.871 4.120 0.003 0.000 0.302 228 V C 0.253 176.214 176.094 -0.223 0.000 1.035 228 V CA -0.305 61.882 62.300 -0.188 0.000 0.873 228 V CB 2.159 33.839 31.823 -0.240 0.000 0.992 228 V HN 1.094 nan 8.190 nan 0.000 0.428 229 T N 1.032 115.438 114.554 -0.247 0.000 2.940 229 T HA 0.859 5.211 4.350 0.003 0.000 0.288 229 T C -0.325 174.099 174.700 -0.459 0.000 1.033 229 T CA -0.712 61.199 62.100 -0.314 0.000 1.033 229 T CB 1.985 70.745 68.868 -0.180 0.000 1.079 229 T HN 0.770 nan 8.240 nan 0.000 0.496 230 S N 0.004 115.314 115.700 -0.651 0.000 2.587 230 S HA 0.666 5.138 4.470 0.003 0.000 0.269 230 S C -0.613 173.704 174.600 -0.471 0.000 1.154 230 S CA -0.499 57.300 58.200 -0.669 0.000 0.824 230 S CB 1.216 63.792 63.200 -1.040 0.000 1.118 230 S HN 1.307 nan 8.310 nan 0.000 0.462 231 T N -0.073 114.357 114.554 -0.206 0.000 2.902 231 T HA 0.518 4.870 4.350 0.003 0.000 0.280 231 T C 1.183 176.035 174.700 0.254 0.000 0.992 231 T CA 0.187 62.314 62.100 0.045 0.000 1.015 231 T CB 0.968 69.846 68.868 0.015 0.000 1.044 231 T HN 0.827 nan 8.240 nan 0.000 0.520 232 T N -2.710 112.061 114.554 0.361 0.000 3.022 232 T HA 0.114 4.466 4.350 0.003 0.000 0.250 232 T C 1.060 175.896 174.700 0.226 0.000 1.060 232 T CA 0.018 62.310 62.100 0.320 0.000 1.013 232 T CB -0.424 68.528 68.868 0.140 0.000 0.982 232 T HN 0.891 nan 8.240 nan 0.000 0.508 233 H N 1.283 120.394 119.070 0.069 0.000 3.109 233 H HA 0.568 5.126 4.556 0.003 0.000 0.190 233 H C 0.822 176.201 175.328 0.084 0.000 1.535 233 H CA -0.343 55.738 56.048 0.055 0.000 1.670 233 H CB -0.154 29.628 29.762 0.035 0.000 1.373 233 H HN 0.105 nan 8.280 nan 0.000 0.920 234 K N -1.727 118.593 120.400 -0.134 0.000 1.791 234 K HA -0.253 4.069 4.320 0.003 0.000 0.140 234 K C 1.472 178.093 176.600 0.035 0.000 1.312 234 K CA 2.050 58.262 56.287 -0.125 0.000 0.382 234 K CB -1.896 30.437 32.500 -0.279 0.000 0.635 234 K HN 0.843 nan 8.250 nan 0.000 0.838 235 T N 0.066 114.633 114.554 0.021 0.000 3.113 235 T HA 0.089 4.441 4.350 0.003 0.000 0.263 235 T C 1.669 176.558 174.700 0.314 0.000 1.143 235 T CA 1.132 63.292 62.100 0.100 0.000 1.090 235 T CB -0.045 68.760 68.868 -0.105 0.000 0.922 235 T HN 0.346 nan 8.240 nan 0.000 0.521 236 L N -0.303 121.072 121.223 0.254 0.000 2.529 236 L HA 0.411 4.753 4.340 0.003 0.000 0.223 236 L C 1.592 178.569 176.870 0.178 0.000 1.113 236 L CA -0.166 54.836 54.840 0.269 0.000 0.861 236 L CB -0.135 42.086 42.059 0.270 0.000 1.012 236 L HN 0.241 nan 8.230 nan 0.000 0.461 237 R N 0.151 120.752 120.500 0.169 0.000 3.651 237 R HA -0.156 4.186 4.340 0.003 0.000 0.292 237 R C 0.338 176.667 176.300 0.049 0.000 1.161 237 R CA 0.417 56.584 56.100 0.113 0.000 0.787 237 R CB -1.510 28.850 30.300 0.101 0.000 1.249 237 R HN 0.461 nan 8.270 nan 0.000 0.476 238 G N -0.051 108.775 108.800 0.043 0.000 2.795 238 G HA2 0.673 4.635 3.960 0.003 0.000 0.267 238 G HA3 0.673 4.635 3.960 0.003 0.000 0.267 238 G C -2.589 172.321 174.900 0.017 0.000 1.362 238 G CA -1.054 44.030 45.100 -0.027 0.000 1.048 238 G HN 0.077 nan 8.290 nan 0.000 0.547 239 P HA 0.206 nan 4.420 nan 0.000 0.270 239 P C -0.201 177.064 177.300 -0.058 0.000 1.223 239 P CA -0.552 62.516 63.100 -0.055 0.000 0.785 239 P CB 0.513 32.154 31.700 -0.098 0.000 0.923 240 R N 0.615 121.017 120.500 -0.164 0.000 2.585 240 R HA 0.471 4.813 4.340 0.003 0.000 0.275 240 R C 0.470 176.693 176.300 -0.129 0.000 1.018 240 R CA 1.469 57.374 56.100 -0.325 0.000 1.072 240 R CB -0.686 29.402 30.300 -0.353 0.000 0.953 240 R HN 0.875 nan 8.270 nan 0.000 0.419 241 G N 0.516 109.296 108.800 -0.034 0.000 2.320 241 G HA2 0.416 4.378 3.960 0.003 0.000 0.297 241 G HA3 0.416 4.378 3.960 0.003 0.000 0.297 241 G C -1.200 173.778 174.900 0.130 0.000 1.344 241 G CA -0.497 44.620 45.100 0.029 0.000 0.851 241 G HN 0.839 nan 8.290 nan 0.000 0.567 242 G N -1.496 107.381 108.800 0.129 0.000 2.658 242 G HA2 1.090 5.052 3.960 0.003 0.000 0.292 242 G HA3 1.090 5.052 3.960 0.003 0.000 0.292 242 G C -1.004 174.066 174.900 0.285 0.000 1.320 242 G CA -0.145 45.039 45.100 0.141 0.000 0.933 242 G HN 1.798 nan 8.290 nan 0.000 0.476 243 F N -1.962 118.025 119.950 0.061 0.000 2.741 243 F HA 0.812 5.340 4.527 0.002 0.000 0.313 243 F C -1.414 174.383 175.800 -0.005 0.000 1.153 243 F CA -1.485 56.545 58.000 0.051 0.000 0.931 243 F CB 1.535 40.600 39.000 0.108 0.000 1.335 243 F HN 0.484 nan 8.300 nan 0.000 0.460 244 V N 2.319 122.336 119.914 0.172 0.000 2.760 244 V HA 0.639 4.761 4.120 0.003 0.000 0.309 244 V C -0.747 175.411 176.094 0.107 0.000 1.077 244 V CA -0.735 61.582 62.300 0.028 0.000 0.910 244 V CB 1.760 33.599 31.823 0.025 0.000 1.008 244 V HN 0.814 nan 8.190 nan 0.000 0.424 245 L N 2.882 124.120 121.223 0.024 0.000 2.354 245 L HA 0.936 5.279 4.340 0.003 0.000 0.269 245 L C -0.274 176.607 176.870 0.017 0.000 1.005 245 L CA -0.347 54.515 54.840 0.037 0.000 0.819 245 L CB 2.409 44.466 42.059 -0.003 0.000 1.311 245 L HN 0.752 nan 8.230 nan 0.000 0.423 246 T N -0.857 113.735 114.554 0.064 0.000 2.886 246 T HA 0.273 4.625 4.350 0.003 0.000 0.330 246 T C -0.285 174.499 174.700 0.141 0.000 1.488 246 T CA -0.502 61.637 62.100 0.066 0.000 1.054 246 T CB 1.456 70.353 68.868 0.047 0.000 1.348 246 T HN 0.568 nan 8.240 nan 0.000 0.489 247 N N 1.696 120.458 118.700 0.103 0.000 2.353 247 N HA 0.119 4.861 4.740 0.003 0.000 0.185 247 N C -0.404 175.223 175.510 0.195 0.000 1.098 247 N CA 0.175 53.308 53.050 0.138 0.000 0.872 247 N CB 0.294 38.805 38.487 0.041 0.000 0.970 247 N HN 0.575 nan 8.380 nan 0.000 0.467 248 D N 0.667 121.135 120.400 0.113 0.000 2.373 248 D HA 0.035 4.677 4.640 0.003 0.000 0.227 248 D C 0.820 177.019 176.300 -0.169 0.000 1.091 248 D CA -0.158 53.855 54.000 0.021 0.000 0.840 248 D CB 1.433 42.251 40.800 0.029 0.000 1.060 248 D HN 0.104 nan 8.370 nan 0.000 0.502 249 E N 2.816 122.874 120.200 -0.236 0.000 2.110 249 E HA -0.183 4.169 4.350 0.003 0.000 0.193 249 E C 0.848 177.270 176.600 -0.297 0.000 0.988 249 E CA 0.950 57.026 56.400 -0.539 0.000 0.804 249 E CB 0.405 29.983 29.700 -0.203 0.000 0.745 249 E HN 0.412 nan 8.360 nan 0.000 0.458 250 E N 0.419 120.532 120.200 -0.144 0.000 2.150 250 E HA -0.120 4.232 4.350 0.003 0.000 0.193 250 E C 2.142 178.692 176.600 -0.084 0.000 0.985 250 E CA 0.643 56.990 56.400 -0.089 0.000 0.814 250 E CB -0.038 29.635 29.700 -0.045 0.000 0.752 250 E HN 0.476 nan 8.360 nan 0.000 0.466 251 I N 0.681 121.201 120.570 -0.082 0.000 2.353 251 I HA -0.170 4.003 4.170 0.003 0.000 0.248 251 I C 2.384 178.456 176.117 -0.074 0.000 1.119 251 I CA 0.725 61.993 61.300 -0.053 0.000 1.417 251 I CB -0.348 37.645 38.000 -0.012 0.000 1.078 251 I HN -0.026 nan 8.210 nan 0.000 0.421 252 A N 1.224 123.956 122.820 -0.146 0.000 1.908 252 A HA -0.231 4.091 4.320 0.003 0.000 0.218 252 A C 2.311 179.839 177.584 -0.094 0.000 1.181 252 A CA 1.651 53.601 52.037 -0.144 0.000 0.627 252 A CB -0.437 18.358 19.000 -0.340 0.000 0.818 252 A HN 0.323 nan 8.150 nan 0.000 0.445 253 K N -0.342 119.992 120.400 -0.110 0.000 2.097 253 K HA -0.100 4.222 4.320 0.003 0.000 0.205 253 K C 1.991 178.564 176.600 -0.046 0.000 1.050 253 K CA 1.425 57.669 56.287 -0.072 0.000 0.938 253 K CB -0.138 32.318 32.500 -0.072 0.000 0.718 253 K HN 0.426 nan 8.250 nan 0.000 0.442 254 K N 0.594 120.970 120.400 -0.040 0.000 2.155 254 K HA -0.018 4.304 4.320 0.003 0.000 0.203 254 K C 2.074 178.672 176.600 -0.004 0.000 1.052 254 K CA 0.849 57.123 56.287 -0.020 0.000 0.948 254 K CB 0.004 32.491 32.500 -0.021 0.000 0.728 254 K HN 0.104 nan 8.250 nan 0.000 0.448 255 I N 1.616 122.182 120.570 -0.006 0.000 2.286 255 I HA -0.257 3.915 4.170 0.003 0.000 0.245 255 I C 1.714 177.850 176.117 0.032 0.000 1.104 255 I CA 0.913 62.221 61.300 0.014 0.000 1.397 255 I CB -0.243 37.765 38.000 0.013 0.000 1.072 255 I HN 0.136 nan 8.210 nan 0.000 0.417 256 N N 0.466 119.177 118.700 0.017 0.000 2.166 256 N HA -0.129 4.613 4.740 0.003 0.000 0.186 256 N C 1.987 177.517 175.510 0.034 0.000 1.019 256 N CA 1.339 54.403 53.050 0.024 0.000 0.856 256 N CB -0.293 38.186 38.487 -0.013 0.000 0.993 256 N HN 0.194 nan 8.380 nan 0.000 0.426 257 S N 0.412 116.121 115.700 0.014 0.000 2.387 257 S HA 0.052 4.524 4.470 0.003 0.000 0.226 257 S C 2.005 176.657 174.600 0.086 0.000 1.026 257 S CA 0.868 59.084 58.200 0.027 0.000 0.972 257 S CB -0.089 63.112 63.200 0.002 0.000 0.814 257 S HN 0.487 nan 8.310 nan 0.000 0.477 258 A N 0.787 123.648 122.820 0.070 0.000 1.929 258 A HA 0.064 4.386 4.320 0.003 0.000 0.216 258 A C 2.200 179.841 177.584 0.095 0.000 1.176 258 A CA 0.958 53.038 52.037 0.072 0.000 0.628 258 A CB -0.549 18.482 19.000 0.051 0.000 0.816 258 A HN 0.340 nan 8.150 nan 0.000 0.444 259 V N -1.387 118.596 119.914 0.115 0.000 2.719 259 V HA -0.146 3.977 4.120 0.003 0.000 0.252 259 V C 2.109 178.302 176.094 0.164 0.000 1.065 259 V CA 1.438 63.812 62.300 0.124 0.000 1.086 259 V CB -0.846 31.052 31.823 0.125 0.000 0.700 259 V HN 0.632 nan 8.190 nan 0.000 0.467 260 F N 1.102 121.064 119.950 0.021 0.000 2.069 260 F HA -0.085 4.445 4.527 0.004 0.000 0.298 260 F C 0.034 175.842 175.800 0.014 0.000 1.113 260 F CA 0.808 58.817 58.000 0.015 0.000 1.214 260 F CB -0.890 38.112 39.000 0.004 0.000 0.978 260 F HN 0.294 nan 8.300 nan 0.000 0.474 267 P HA 0.606 nan 4.420 nan 0.000 0.290 267 P C -0.874 176.538 177.300 0.186 0.000 1.275 267 P CA -0.374 62.813 63.100 0.144 0.000 0.841 267 P CB 1.982 33.737 31.700 0.093 0.000 1.042 268 L N 3.482 124.753 121.223 0.081 0.000 2.314 268 L HA 0.217 4.559 4.340 0.003 0.000 0.275 268 L C 1.660 178.496 176.870 -0.056 0.000 1.068 268 L CA -0.606 54.249 54.840 0.024 0.000 0.894 268 L CB 0.607 42.562 42.059 -0.174 0.000 1.275 268 L HN 0.217 nan 8.230 nan 0.000 0.432 269 M N 1.354 121.052 119.600 0.163 0.000 2.296 269 M HA -0.124 4.358 4.480 0.003 0.000 0.265 269 M C 2.262 178.614 176.300 0.087 0.000 1.064 269 M CA 1.388 56.770 55.300 0.136 0.000 1.109 269 M CB -1.031 31.673 32.600 0.174 0.000 1.396 269 M HN 0.620 nan 8.290 nan 0.000 0.430 270 H N -1.239 117.839 119.070 0.012 0.000 2.428 270 H HA 0.108 4.666 4.556 0.004 0.000 0.296 270 H C 2.095 177.410 175.328 -0.021 0.000 1.062 270 H CA 1.049 57.093 56.048 -0.007 0.000 1.350 270 H CB -1.199 28.559 29.762 -0.008 0.000 1.403 270 H HN 0.223 nan 8.280 nan 0.000 0.533 271 V N 1.626 121.238 119.914 -0.504 0.000 2.407 271 V HA -0.141 3.981 4.120 0.003 0.000 0.245 271 V C 2.895 178.869 176.094 -0.199 0.000 1.041 271 V CA 1.178 63.271 62.300 -0.346 0.000 1.040 271 V CB -0.445 31.138 31.823 -0.401 0.000 0.671 271 V HN 0.239 nan 8.190 nan 0.000 0.455 272 I N 0.631 121.108 120.570 -0.155 0.000 2.286 272 I HA -0.247 3.925 4.170 0.003 0.000 0.248 272 I C 2.643 178.720 176.117 -0.066 0.000 1.115 272 I CA 1.413 62.663 61.300 -0.084 0.000 1.392 272 I CB -0.518 37.467 38.000 -0.025 0.000 1.065 272 I HN 0.306 nan 8.210 nan 0.000 0.418 273 A N 0.932 123.724 122.820 -0.046 0.000 1.902 273 A HA -0.127 4.195 4.320 0.003 0.000 0.217 273 A C 2.449 179.991 177.584 -0.069 0.000 1.181 273 A CA 1.855 53.874 52.037 -0.030 0.000 0.623 273 A CB -1.362 17.641 19.000 0.005 0.000 0.818 273 A HN 0.450 nan 8.150 nan 0.000 0.443 274 G N -0.333 108.413 108.800 -0.092 0.000 2.422 274 G HA2 -0.229 3.733 3.960 0.003 0.000 0.218 274 G HA3 -0.229 3.733 3.960 0.003 0.000 0.218 274 G C 1.668 176.443 174.900 -0.209 0.000 1.146 274 G CA 1.102 46.132 45.100 -0.118 0.000 0.769 274 G HN 0.584 nan 8.290 nan 0.000 0.547 275 K N 0.540 120.779 120.400 -0.268 0.000 2.057 275 K HA 0.042 4.364 4.320 0.003 0.000 0.207 275 K C 2.964 179.196 176.600 -0.614 0.000 1.049 275 K CA 0.996 56.959 56.287 -0.540 0.000 0.931 275 K CB -0.232 32.017 32.500 -0.419 0.000 0.714 275 K HN 0.262 nan 8.250 nan 0.000 0.440 276 A N 1.081 123.765 122.820 -0.227 0.000 1.902 276 A HA -0.128 4.194 4.320 0.003 0.000 0.217 276 A C 2.380 179.921 177.584 -0.072 0.000 1.181 276 A CA 1.447 53.457 52.037 -0.046 0.000 0.623 276 A CB -0.648 18.354 19.000 0.004 0.000 0.818 276 A HN 0.074 nan 8.150 nan 0.000 0.443 277 V N -0.270 119.576 119.914 -0.114 0.000 2.307 277 V HA -0.220 3.902 4.120 0.003 0.000 0.245 277 V C 3.047 179.070 176.094 -0.118 0.000 1.045 277 V CA 1.917 64.166 62.300 -0.086 0.000 1.024 277 V CB -1.187 30.594 31.823 -0.071 0.000 0.651 277 V HN 0.614 nan 8.190 nan 0.000 0.449 278 A N -0.345 122.347 122.820 -0.214 0.000 1.898 278 A HA -0.153 4.169 4.320 0.003 0.000 0.216 278 A C 2.004 179.468 177.584 -0.200 0.000 1.181 278 A CA 1.652 53.550 52.037 -0.233 0.000 0.620 278 A CB -0.661 18.157 19.000 -0.303 0.000 0.819 278 A HN 0.449 nan 8.150 nan 0.000 0.442 279 F N 0.507 120.363 119.950 -0.158 0.000 2.171 279 F HA -0.015 4.515 4.527 0.005 0.000 0.300 279 F C 2.622 178.302 175.800 -0.199 0.000 1.090 279 F CA 0.528 58.407 58.000 -0.202 0.000 1.293 279 F CB -1.285 37.605 39.000 -0.183 0.000 1.013 279 F HN 0.260 nan 8.300 nan 0.000 0.486 280 G N -0.445 108.375 108.800 0.033 0.000 2.422 280 G HA2 -0.210 3.752 3.960 0.003 0.000 0.218 280 G HA3 -0.210 3.752 3.960 0.003 0.000 0.218 280 G C 1.594 176.460 174.900 -0.055 0.000 1.146 280 G CA 0.685 45.776 45.100 -0.015 0.000 0.769 280 G HN 0.363 nan 8.290 nan 0.000 0.547 281 E N 0.437 120.587 120.200 -0.083 0.000 2.106 281 E HA 0.023 4.375 4.350 0.003 0.000 0.192 281 E C 2.785 179.286 176.600 -0.165 0.000 0.984 281 E CA 0.695 57.047 56.400 -0.079 0.000 0.806 281 E CB -0.119 29.543 29.700 -0.062 0.000 0.750 281 E HN 0.420 nan 8.360 nan 0.000 0.458 282 A N 0.666 123.244 122.820 -0.402 0.000 2.119 282 A HA -0.026 4.296 4.320 0.003 0.000 0.217 282 A C 1.973 179.333 177.584 -0.374 0.000 1.153 282 A CA 0.521 51.998 52.037 -0.933 0.000 0.692 282 A CB -0.237 18.146 19.000 -1.029 0.000 0.799 282 A HN 0.131 nan 8.150 nan 0.000 0.458 283 L N 0.400 121.512 121.223 -0.185 0.000 2.478 283 L HA 0.007 4.349 4.340 0.003 0.000 0.223 283 L C 1.476 178.337 176.870 -0.016 0.000 1.140 283 L CA 0.702 55.485 54.840 -0.096 0.000 0.842 283 L CB -0.355 41.655 42.059 -0.081 0.000 0.953 283 L HN 0.528 nan 8.230 nan 0.000 0.452 284 T N -4.865 109.704 114.554 0.026 0.000 2.882 284 T HA 0.071 4.423 4.350 0.003 0.000 0.287 284 T C 0.811 175.580 174.700 0.116 0.000 1.014 284 T CA -0.754 61.386 62.100 0.066 0.000 1.049 284 T CB 1.314 70.224 68.868 0.070 0.000 1.001 284 T HN -0.047 nan 8.240 nan 0.000 0.525 285 D N 0.570 121.019 120.400 0.082 0.000 2.219 285 D HA -0.086 4.556 4.640 0.003 0.000 0.205 285 D C 1.566 177.926 176.300 0.100 0.000 0.970 285 D CA 1.204 55.253 54.000 0.081 0.000 0.851 285 D CB -0.284 40.547 40.800 0.051 0.000 0.943 285 D HN 0.858 nan 8.370 nan 0.000 0.488 286 D N -0.450 120.013 120.400 0.106 0.000 2.144 286 D HA -0.193 4.449 4.640 0.003 0.000 0.199 286 D C 1.778 178.175 176.300 0.162 0.000 0.984 286 D CA 0.608 54.673 54.000 0.109 0.000 0.834 286 D CB -0.160 40.695 40.800 0.091 0.000 0.955 286 D HN 0.105 nan 8.370 nan 0.000 0.465 287 F N 0.989 120.980 119.950 0.067 0.000 2.259 287 F HA 0.058 4.587 4.527 0.003 0.000 0.298 287 F C 1.961 177.846 175.800 0.140 0.000 1.088 287 F CA 1.020 59.092 58.000 0.120 0.000 1.358 287 F CB 0.037 39.084 39.000 0.079 0.000 1.040 287 F HN -0.160 nan 8.300 nan 0.000 0.505 288 K N -0.557 119.945 120.400 0.171 0.000 2.097 288 K HA -0.129 4.193 4.320 0.003 0.000 0.206 288 K C 1.908 178.490 176.600 -0.030 0.000 1.049 288 K CA 1.861 58.181 56.287 0.055 0.000 0.933 288 K CB -0.445 32.104 32.500 0.082 0.000 0.717 288 K HN 0.230 nan 8.250 nan 0.000 0.442 289 T N 0.337 114.896 114.554 0.010 0.000 2.857 289 T HA -0.156 4.196 4.350 0.003 0.000 0.266 289 T C 1.480 176.167 174.700 -0.021 0.000 1.048 289 T CA 0.979 63.081 62.100 0.003 0.000 1.139 289 T CB -0.346 68.545 68.868 0.038 0.000 0.874 289 T HN 0.270 nan 8.240 nan 0.000 0.455 290 Y N 2.152 122.349 120.300 -0.172 0.000 2.128 290 Y HA -0.156 4.396 4.550 0.003 0.000 0.284 290 Y C 1.963 177.697 175.900 -0.278 0.000 1.154 290 Y CA 0.976 58.935 58.100 -0.235 0.000 1.149 290 Y CB -0.518 37.735 38.460 -0.345 0.000 0.976 290 Y HN 0.079 nan 8.280 nan 0.000 0.505 291 I N 0.495 120.718 120.570 -0.580 0.000 2.315 291 I HA -0.222 3.950 4.170 0.003 0.000 0.248 291 I C 2.136 178.059 176.117 -0.323 0.000 1.117 291 I CA 1.733 62.690 61.300 -0.572 0.000 1.404 291 I CB -1.409 36.352 38.000 -0.399 0.000 1.071 291 I HN 0.301 nan 8.210 nan 0.000 0.419 292 D N 1.182 121.459 120.400 -0.204 0.000 2.104 292 D HA -0.209 4.433 4.640 0.003 0.000 0.194 292 D C 2.349 178.573 176.300 -0.128 0.000 0.994 292 D CA 1.566 55.495 54.000 -0.118 0.000 0.830 292 D CB 0.091 40.853 40.800 -0.064 0.000 0.959 292 D HN 0.225 nan 8.370 nan 0.000 0.452 293 R N -0.468 119.944 120.500 -0.147 0.000 2.090 293 R HA 0.005 4.348 4.340 0.003 0.000 0.228 293 R C 2.515 178.710 176.300 -0.176 0.000 1.110 293 R CA 0.681 56.716 56.100 -0.108 0.000 0.973 293 R CB -0.283 29.994 30.300 -0.038 0.000 0.869 293 R HN 0.092 nan 8.270 nan 0.000 0.440 294 V N 1.616 121.337 119.914 -0.321 0.000 2.332 294 V HA -0.267 3.855 4.120 0.003 0.000 0.248 294 V C 2.231 178.178 176.094 -0.246 0.000 1.055 294 V CA 1.792 63.880 62.300 -0.352 0.000 1.038 294 V CB -0.379 31.129 31.823 -0.525 0.000 0.651 294 V HN 0.278 nan 8.190 nan 0.000 0.450 295 L N -0.262 120.846 121.223 -0.193 0.000 2.044 295 L HA -0.087 4.255 4.340 0.003 0.000 0.205 295 L C 2.704 179.503 176.870 -0.118 0.000 1.075 295 L CA 1.530 56.296 54.840 -0.123 0.000 0.747 295 L CB -0.795 41.213 42.059 -0.084 0.000 0.903 295 L HN 0.333 nan 8.230 nan 0.000 0.435 296 A N 0.054 122.810 122.820 -0.107 0.000 1.972 296 A HA -0.193 4.129 4.320 0.003 0.000 0.219 296 A C 2.015 179.537 177.584 -0.103 0.000 1.169 296 A CA 1.776 53.765 52.037 -0.080 0.000 0.635 296 A CB -0.519 18.451 19.000 -0.051 0.000 0.810 296 A HN 0.417 nan 8.150 nan 0.000 0.446 297 N N 0.374 118.976 118.700 -0.163 0.000 2.216 297 N HA -0.032 4.710 4.740 0.003 0.000 0.183 297 N C 1.816 177.105 175.510 -0.368 0.000 1.017 297 N CA 1.416 54.308 53.050 -0.263 0.000 0.861 297 N CB -0.505 37.713 38.487 -0.449 0.000 0.986 297 N HN 0.456 nan 8.380 nan 0.000 0.428 298 A N 1.013 123.642 122.820 -0.319 0.000 1.930 298 A HA -0.112 4.210 4.320 0.003 0.000 0.217 298 A C 2.086 179.577 177.584 -0.155 0.000 1.175 298 A CA 1.001 52.885 52.037 -0.255 0.000 0.627 298 A CB -0.295 18.591 19.000 -0.189 0.000 0.815 298 A HN 0.139 nan 8.150 nan 0.000 0.443 299 Q N -0.287 119.442 119.800 -0.120 0.000 2.084 299 Q HA -0.143 4.199 4.340 0.003 0.000 0.202 299 Q C 2.419 178.383 176.000 -0.060 0.000 0.978 299 Q CA 1.717 57.474 55.803 -0.076 0.000 0.844 299 Q CB -0.753 27.949 28.738 -0.059 0.000 0.898 299 Q HN 0.658 nan 8.270 nan 0.000 0.426 300 A N 0.753 123.536 122.820 -0.062 0.000 1.873 300 A HA -0.141 4.181 4.320 0.003 0.000 0.215 300 A C 2.130 179.706 177.584 -0.013 0.000 1.186 300 A CA 1.257 53.279 52.037 -0.025 0.000 0.616 300 A CB -0.629 18.372 19.000 0.002 0.000 0.823 300 A HN 0.323 nan 8.150 nan 0.000 0.442 301 L N 0.223 121.429 121.223 -0.029 0.000 2.017 301 L HA -0.005 4.337 4.340 0.003 0.000 0.208 301 L C 2.374 179.235 176.870 -0.014 0.000 1.073 301 L CA 2.411 57.253 54.840 0.003 0.000 0.745 301 L CB -1.185 40.867 42.059 -0.013 0.000 0.894 301 L HN 0.293 nan 8.230 nan 0.000 0.432 302 G N -1.198 107.580 108.800 -0.037 0.000 2.418 302 G HA2 -0.271 3.691 3.960 0.003 0.000 0.217 302 G HA3 -0.271 3.691 3.960 0.003 0.000 0.217 302 G C 1.282 176.173 174.900 -0.015 0.000 1.158 302 G CA 0.809 45.892 45.100 -0.028 0.000 0.771 302 G HN 0.413 nan 8.290 nan 0.000 0.545 303 D N 0.261 120.650 120.400 -0.018 0.000 2.106 303 D HA -0.118 4.524 4.640 0.003 0.000 0.191 303 D C 2.767 179.064 176.300 -0.005 0.000 0.997 303 D CA 0.969 54.962 54.000 -0.011 0.000 0.834 303 D CB -0.568 40.225 40.800 -0.013 0.000 0.956 303 D HN 0.183 nan 8.370 nan 0.000 0.448 304 V N 0.826 120.736 119.914 -0.006 0.000 2.343 304 V HA -0.202 3.920 4.120 0.003 0.000 0.247 304 V C 2.622 178.714 176.094 -0.004 0.000 1.051 304 V CA 1.114 63.410 62.300 -0.008 0.000 1.036 304 V CB -0.394 31.421 31.823 -0.014 0.000 0.654 304 V HN 0.209 nan 8.190 nan 0.000 0.451 305 L N -0.419 120.805 121.223 0.002 0.000 2.056 305 L HA -0.183 4.159 4.340 0.003 0.000 0.207 305 L C 2.583 179.483 176.870 0.049 0.000 1.078 305 L CA 1.749 56.605 54.840 0.026 0.000 0.749 305 L CB -0.573 41.513 42.059 0.045 0.000 0.901 305 L HN 0.293 nan 8.230 nan 0.000 0.433 306 K N 0.376 120.794 120.400 0.030 0.000 2.057 306 K HA -0.168 4.154 4.320 0.003 0.000 0.207 306 K C 2.070 178.686 176.600 0.026 0.000 1.049 306 K CA 1.334 57.638 56.287 0.028 0.000 0.931 306 K CB -0.061 32.446 32.500 0.012 0.000 0.714 306 K HN 0.270 nan 8.250 nan 0.000 0.440 307 A N 0.287 123.118 122.820 0.017 0.000 2.067 307 A HA -0.016 4.306 4.320 0.003 0.000 0.219 307 A C 2.053 179.650 177.584 0.022 0.000 1.158 307 A CA 1.502 53.547 52.037 0.014 0.000 0.661 307 A CB -0.534 18.469 19.000 0.006 0.000 0.801 307 A HN 0.506 nan 8.150 nan 0.000 0.452 308 G N -1.859 106.960 108.800 0.031 0.000 2.813 308 G HA2 0.354 4.316 3.960 0.003 0.000 0.209 308 G HA3 0.354 4.316 3.960 0.003 0.000 0.209 308 G C 1.073 176.017 174.900 0.073 0.000 1.150 308 G CA 0.513 45.640 45.100 0.045 0.000 0.785 308 G HN 1.607 nan 8.290 nan 0.000 0.535 309 G N -1.228 107.610 108.800 0.064 0.000 2.134 309 G HA2 -0.052 3.910 3.960 0.003 0.000 0.209 309 G HA3 -0.052 3.910 3.960 0.003 0.000 0.209 309 G C 0.256 175.196 174.900 0.066 0.000 0.993 309 G CA 0.320 45.455 45.100 0.059 0.000 0.669 309 G HN 1.398 nan 8.290 nan 0.000 0.519 310 V N -2.695 117.274 119.914 0.092 0.000 2.975 310 V HA 0.900 5.022 4.120 0.003 0.000 0.318 310 V C -0.096 176.028 176.094 0.051 0.000 1.077 310 V CA -1.334 61.011 62.300 0.074 0.000 1.000 310 V CB 1.963 33.866 31.823 0.133 0.000 1.066 310 V HN 0.028 nan 8.190 nan 0.000 0.452 311 D N 1.489 121.906 120.400 0.030 0.000 2.332 311 D HA 0.655 5.297 4.640 0.003 0.000 0.252 311 D C -0.527 175.785 176.300 0.020 0.000 1.050 311 D CA -0.122 53.890 54.000 0.021 0.000 0.970 311 D CB 1.841 42.649 40.800 0.013 0.000 1.141 311 D HN 0.575 nan 8.370 nan 0.000 0.485 312 L N 0.807 122.036 121.223 0.009 0.000 2.341 312 L HA 0.347 4.689 4.340 0.003 0.000 0.278 312 L C -0.272 176.592 176.870 -0.010 0.000 1.005 312 L CA -1.223 53.615 54.840 -0.004 0.000 0.818 312 L CB 1.983 44.033 42.059 -0.015 0.000 1.259 312 L HN -0.003 nan 8.230 nan 0.000 0.418 313 V N 2.674 122.578 119.914 -0.015 0.000 2.540 313 V HA 0.016 4.138 4.120 0.003 0.000 0.297 313 V C 1.179 177.254 176.094 -0.033 0.000 1.024 313 V CA 1.327 63.621 62.300 -0.009 0.000 1.105 313 V CB 0.526 32.345 31.823 -0.007 0.000 0.938 313 V HN 1.137 nan 8.190 nan 0.000 0.482 314 T N 1.365 115.913 114.554 -0.010 0.000 6.412 314 T HA -0.209 4.143 4.350 0.003 0.000 0.279 314 T C 1.395 176.078 174.700 -0.028 0.000 2.177 314 T CA 1.310 63.397 62.100 -0.022 0.000 3.599 314 T CB -1.846 66.970 68.868 -0.086 0.000 1.259 314 T HN 2.628 nan 8.240 nan 0.000 1.146 315 G N -0.251 108.535 108.800 -0.023 0.000 2.179 315 G HA2 0.365 4.327 3.960 0.003 0.000 0.260 315 G HA3 0.365 4.327 3.960 0.003 0.000 0.260 315 G C 1.298 176.180 174.900 -0.029 0.000 0.977 315 G CA 0.566 45.655 45.100 -0.018 0.000 0.641 315 G HN 2.563 nan 8.290 nan 0.000 0.533 316 G N -2.593 106.177 108.800 -0.049 0.000 2.452 316 G HA2 0.701 4.663 3.960 0.003 0.000 0.224 316 G HA3 0.701 4.663 3.960 0.003 0.000 0.224 316 G C -0.743 174.104 174.900 -0.089 0.000 1.208 316 G CA 0.899 45.964 45.100 -0.058 0.000 0.946 316 G HN 1.564 nan 8.290 nan 0.000 0.481 317 T N -1.030 113.470 114.554 -0.089 0.000 2.889 317 T HA 0.552 4.904 4.350 0.003 0.000 0.315 317 T C -1.173 173.478 174.700 -0.081 0.000 1.291 317 T CA -0.146 61.888 62.100 -0.111 0.000 1.028 317 T CB 1.913 70.708 68.868 -0.122 0.000 1.235 317 T HN 0.270 nan 8.240 nan 0.000 0.491 318 D N 1.689 122.045 120.400 -0.073 0.000 2.398 318 D HA 0.207 4.849 4.640 0.003 0.000 0.210 318 D C 0.587 176.901 176.300 0.024 0.000 1.094 318 D CA 0.223 54.212 54.000 -0.019 0.000 0.839 318 D CB 0.500 41.302 40.800 0.004 0.000 0.963 318 D HN 0.652 nan 8.370 nan 0.000 0.506 319 N N -0.896 117.804 118.700 -0.000 0.000 3.614 319 N HA -0.013 4.729 4.740 0.003 0.000 0.341 319 N C 0.781 176.308 175.510 0.030 0.000 1.567 319 N CA -0.371 52.722 53.050 0.072 0.000 0.641 319 N CB -0.104 38.481 38.487 0.165 0.000 2.734 319 N HN -0.150 nan 8.380 nan 0.000 0.604 320 H N -0.825 118.201 119.070 -0.074 0.000 2.575 320 H HA 0.441 4.999 4.556 0.003 0.000 0.267 320 H C -0.182 175.084 175.328 -0.104 0.000 0.966 320 H CA -0.245 55.736 56.048 -0.113 0.000 1.165 320 H CB -0.023 29.677 29.762 -0.102 0.000 1.433 320 H HN 0.215 nan 8.280 nan 0.000 0.544 321 L N 1.538 122.448 121.223 -0.522 0.000 2.325 321 L HA 0.436 4.778 4.340 0.003 0.000 0.279 321 L C -0.448 176.279 176.870 -0.238 0.000 1.054 321 L CA -0.721 53.856 54.840 -0.437 0.000 0.804 321 L CB 2.087 43.849 42.059 -0.495 0.000 1.200 321 L HN -0.010 nan 8.230 nan 0.000 0.436 322 L N 4.313 125.434 121.223 -0.170 0.000 2.381 322 L HA 0.508 4.850 4.340 0.003 0.000 0.274 322 L C -0.875 175.944 176.870 -0.084 0.000 0.988 322 L CA -0.423 54.351 54.840 -0.111 0.000 0.824 322 L CB 2.115 44.130 42.059 -0.072 0.000 1.263 322 L HN 0.455 nan 8.230 nan 0.000 0.410 323 L N 4.557 125.734 121.223 -0.077 0.000 2.277 323 L HA 0.453 4.795 4.340 0.003 0.000 0.284 323 L C -0.453 176.403 176.870 -0.022 0.000 1.028 323 L CA -0.696 54.112 54.840 -0.052 0.000 0.835 323 L CB 1.599 43.621 42.059 -0.062 0.000 1.215 323 L HN 0.282 nan 8.230 nan 0.000 0.425 324 V N 1.778 121.693 119.914 0.002 0.000 2.432 324 V HA 0.165 4.287 4.120 0.003 0.000 0.275 324 V C -0.054 176.043 176.094 0.005 0.000 1.043 324 V CA -0.399 61.917 62.300 0.026 0.000 0.925 324 V CB 1.646 33.520 31.823 0.085 0.000 0.985 324 V HN 0.583 nan 8.190 nan 0.000 0.466 325 D N 4.312 124.712 120.400 0.001 0.000 2.373 325 D HA 0.312 4.954 4.640 0.003 0.000 0.227 325 D C 0.523 176.799 176.300 -0.039 0.000 1.091 325 D CA -0.224 53.767 54.000 -0.014 0.000 0.840 325 D CB 1.464 42.265 40.800 0.000 0.000 1.060 325 D HN 0.426 nan 8.370 nan 0.000 0.502 326 L N 3.526 124.702 121.223 -0.079 0.000 2.592 326 L HA 0.197 4.539 4.340 0.003 0.000 0.227 326 L C 2.326 179.126 176.870 -0.117 0.000 1.127 326 L CA -0.130 54.615 54.840 -0.158 0.000 0.884 326 L CB 0.052 41.973 42.059 -0.230 0.000 1.065 326 L HN 0.271 nan 8.230 nan 0.000 0.457 327 R N 0.724 121.185 120.500 -0.064 0.000 2.103 327 R HA -0.164 4.178 4.340 0.003 0.000 0.242 327 R C -0.350 175.927 176.300 -0.038 0.000 1.142 327 R CA 1.496 57.571 56.100 -0.043 0.000 0.960 327 R CB -1.397 28.891 30.300 -0.019 0.000 0.858 327 R HN 0.290 nan 8.270 nan 0.000 0.439 328 P HA -0.154 nan 4.420 nan 0.000 0.220 328 P C 0.388 177.674 177.300 -0.023 0.000 1.144 328 P CA 1.509 64.598 63.100 -0.018 0.000 0.800 328 P CB 0.106 31.802 31.700 -0.005 0.000 0.772 329 K N -2.439 117.931 120.400 -0.050 0.000 2.374 329 K HA 0.290 4.612 4.320 0.003 0.000 0.202 329 K C 0.885 177.447 176.600 -0.064 0.000 1.040 329 K CA 0.406 56.661 56.287 -0.054 0.000 1.085 329 K CB 0.118 32.570 32.500 -0.080 0.000 0.873 329 K HN 0.016 nan 8.250 nan 0.000 0.539 330 G N 2.040 110.803 108.800 -0.062 0.000 2.249 330 G HA2 -0.271 3.692 3.960 0.003 0.000 0.273 330 G HA3 -0.271 3.692 3.960 0.003 0.000 0.273 330 G C -0.054 174.805 174.900 -0.069 0.000 1.036 330 G CA 0.300 45.368 45.100 -0.052 0.000 0.824 330 G HN 0.151 nan 8.290 nan 0.000 0.504 331 L N -1.079 120.075 121.223 -0.114 0.000 2.365 331 L HA 0.730 5.072 4.340 0.003 0.000 0.267 331 L C 0.342 177.145 176.870 -0.111 0.000 1.033 331 L CA -1.111 53.651 54.840 -0.132 0.000 0.802 331 L CB 1.120 43.036 42.059 -0.237 0.000 1.267 331 L HN -0.126 nan 8.230 nan 0.000 0.457 332 K N 0.142 120.489 120.400 -0.089 0.000 2.318 332 K HA 0.334 4.656 4.320 0.003 0.000 0.249 332 K C 0.642 177.210 176.600 -0.053 0.000 0.942 332 K CA -0.454 55.798 56.287 -0.059 0.000 0.808 332 K CB 1.871 34.351 32.500 -0.033 0.000 1.189 332 K HN 0.720 nan 8.250 nan 0.000 0.428 333 G N 1.364 110.141 108.800 -0.039 0.000 2.459 333 G HA2 -0.292 3.670 3.960 0.003 0.000 0.217 333 G HA3 -0.292 3.670 3.960 0.003 0.000 0.217 333 G C 1.329 176.228 174.900 -0.003 0.000 1.183 333 G CA 1.341 46.428 45.100 -0.022 0.000 0.776 333 G HN 0.611 nan 8.290 nan 0.000 0.552 334 A N 0.702 123.522 122.820 -0.000 0.000 1.877 334 A HA -0.150 4.172 4.320 0.003 0.000 0.216 334 A C 2.370 179.964 177.584 0.016 0.000 1.186 334 A CA 2.239 54.282 52.037 0.011 0.000 0.620 334 A CB -0.703 18.303 19.000 0.009 0.000 0.822 334 A HN 0.545 nan 8.150 nan 0.000 0.443 335 Q N -0.121 119.684 119.800 0.008 0.000 2.077 335 Q HA -0.170 4.172 4.340 0.003 0.000 0.206 335 Q C 1.881 177.897 176.000 0.027 0.000 0.989 335 Q CA 2.482 58.293 55.803 0.013 0.000 0.853 335 Q CB -0.406 28.332 28.738 0.001 0.000 0.907 335 Q HN 0.347 nan 8.270 nan 0.000 0.418 336 V N 1.594 121.518 119.914 0.017 0.000 2.358 336 V HA -0.233 3.889 4.120 0.003 0.000 0.246 336 V C 2.430 178.579 176.094 0.091 0.000 1.047 336 V CA 2.139 64.474 62.300 0.058 0.000 1.035 336 V CB -0.713 31.116 31.823 0.010 0.000 0.658 336 V HN 0.537 nan 8.190 nan 0.000 0.452 337 E N -0.052 120.187 120.200 0.065 0.000 2.085 337 E HA -0.314 4.038 4.350 0.003 0.000 0.194 337 E C 2.187 178.825 176.600 0.063 0.000 0.994 337 E CA 1.850 58.290 56.400 0.067 0.000 0.801 337 E CB -0.063 29.666 29.700 0.048 0.000 0.743 337 E HN 0.707 nan 8.360 nan 0.000 0.453 338 Q N -0.119 119.713 119.800 0.054 0.000 2.083 338 Q HA -0.072 4.270 4.340 0.003 0.000 0.198 338 Q C 2.184 178.219 176.000 0.059 0.000 0.969 338 Q CA 1.355 57.189 55.803 0.051 0.000 0.838 338 Q CB -0.097 28.666 28.738 0.043 0.000 0.900 338 Q HN 0.349 nan 8.270 nan 0.000 0.436 339 A N 0.794 123.654 122.820 0.067 0.000 1.898 339 A HA -0.132 4.191 4.320 0.003 0.000 0.216 339 A C 2.058 179.685 177.584 0.072 0.000 1.181 339 A CA 0.990 53.070 52.037 0.072 0.000 0.620 339 A CB -0.658 18.392 19.000 0.084 0.000 0.819 339 A HN 0.280 nan 8.150 nan 0.000 0.442 340 L N -0.799 120.476 121.223 0.087 0.000 2.083 340 L HA -0.211 4.131 4.340 0.003 0.000 0.209 340 L C 2.645 179.551 176.870 0.060 0.000 1.083 340 L CA 1.851 56.737 54.840 0.076 0.000 0.752 340 L CB -0.412 41.705 42.059 0.096 0.000 0.899 340 L HN 0.620 nan 8.230 nan 0.000 0.433 341 E N 0.528 120.765 120.200 0.062 0.000 2.072 341 E HA -0.205 4.147 4.350 0.003 0.000 0.191 341 E C 2.262 178.893 176.600 0.052 0.000 0.985 341 E CA 1.107 57.541 56.400 0.056 0.000 0.801 341 E CB 0.038 29.771 29.700 0.055 0.000 0.750 341 E HN 0.251 nan 8.360 nan 0.000 0.452 342 R N -0.238 120.293 120.500 0.051 0.000 2.152 342 R HA -0.015 4.327 4.340 0.003 0.000 0.232 342 R C 1.843 178.161 176.300 0.030 0.000 1.117 342 R CA 0.998 57.127 56.100 0.047 0.000 0.981 342 R CB -0.145 30.188 30.300 0.056 0.000 0.870 342 R HN 0.200 nan 8.270 nan 0.000 0.451 343 A N -0.093 122.745 122.820 0.030 0.000 2.275 343 A HA 0.288 4.610 4.320 0.003 0.000 0.212 343 A C 1.230 178.833 177.584 0.032 0.000 1.201 343 A CA 0.568 52.616 52.037 0.017 0.000 0.843 343 A CB 0.220 19.228 19.000 0.013 0.000 0.873 343 A HN 0.398 nan 8.150 nan 0.000 0.492 344 G N -0.758 108.069 108.800 0.045 0.000 2.132 344 G HA2 -0.197 3.765 3.960 0.003 0.000 0.234 344 G HA3 -0.197 3.765 3.960 0.003 0.000 0.234 344 G C -0.074 174.860 174.900 0.056 0.000 0.989 344 G CA 0.270 45.406 45.100 0.059 0.000 0.676 344 G HN 0.513 nan 8.290 nan 0.000 0.522 345 I N 2.082 122.683 120.570 0.051 0.000 2.410 345 I HA 0.414 4.586 4.170 0.003 0.000 0.286 345 I C 0.480 176.634 176.117 0.062 0.000 1.009 345 I CA -0.488 60.845 61.300 0.055 0.000 1.111 345 I CB 1.939 39.964 38.000 0.042 0.000 1.262 345 I HN 0.205 nan 8.210 nan 0.000 0.443 346 T N 2.738 117.332 114.554 0.066 0.000 2.799 346 T HA 0.677 5.030 4.350 0.003 0.000 0.286 346 T C -0.135 174.608 174.700 0.073 0.000 0.973 346 T CA -0.622 61.517 62.100 0.067 0.000 1.035 346 T CB 1.297 70.202 68.868 0.062 0.000 0.932 346 T HN 0.808 nan 8.240 nan 0.000 0.469 347 C N 1.921 121.262 119.300 0.070 0.000 3.311 347 C HA 0.791 5.253 4.460 0.003 0.000 0.366 347 C C -1.245 173.779 174.990 0.057 0.000 1.694 347 C CA -1.262 57.797 59.018 0.068 0.000 1.244 347 C CB 0.434 28.220 27.740 0.077 0.000 2.038 347 C HN 0.962 nan 8.230 nan 0.000 0.436 348 N N 0.506 119.234 118.700 0.047 0.000 2.321 348 N HA 0.509 5.251 4.740 0.003 0.000 0.299 348 N C -1.169 174.359 175.510 0.029 0.000 1.048 348 N CA -0.705 52.366 53.050 0.035 0.000 0.836 348 N CB 1.491 39.993 38.487 0.026 0.000 1.269 348 N HN 0.826 nan 8.380 nan 0.000 0.486 349 K N 0.658 121.073 120.400 0.025 0.000 2.380 349 K HA 0.156 4.478 4.320 0.003 0.000 0.267 349 K C -0.808 175.794 176.600 0.003 0.000 0.990 349 K CA -0.121 56.174 56.287 0.014 0.000 0.946 349 K CB 0.444 32.950 32.500 0.011 0.000 0.937 349 K HN 0.550 nan 8.250 nan 0.000 0.491 350 N N 0.209 118.905 118.700 -0.007 0.000 2.493 350 N HA 0.234 4.976 4.740 0.003 0.000 0.279 350 N C -1.313 174.184 175.510 -0.023 0.000 1.082 350 N CA -0.496 52.543 53.050 -0.018 0.000 0.963 350 N CB 1.830 40.301 38.487 -0.027 0.000 1.627 350 N HN 0.813 nan 8.380 nan 0.000 0.499 351 G N 2.736 111.520 108.800 -0.027 0.000 2.365 351 G HA2 0.339 4.301 3.960 0.003 0.000 0.249 351 G HA3 0.339 4.301 3.960 0.003 0.000 0.249 351 G C 0.548 175.425 174.900 -0.038 0.000 1.288 351 G CA -0.378 44.704 45.100 -0.029 0.000 0.887 351 G HN 0.696 nan 8.290 nan 0.000 0.524 352 I N 0.796 121.349 120.570 -0.027 0.000 2.886 352 I HA 0.479 4.651 4.170 0.003 0.000 0.299 352 I C -2.279 173.806 176.117 -0.053 0.000 1.044 352 I CA -2.527 58.759 61.300 -0.023 0.000 1.310 352 I CB 1.276 39.279 38.000 0.005 0.000 1.441 352 I HN 0.162 nan 8.210 nan 0.000 0.578 353 P HA 0.117 nan 4.420 nan 0.000 0.266 353 P C -0.795 176.438 177.300 -0.111 0.000 1.195 353 P CA 0.270 63.218 63.100 -0.255 0.000 0.768 353 P CB -0.087 31.483 31.700 -0.216 0.000 0.838 354 F N -0.807 119.148 119.950 0.008 0.000 3.090 354 F HA -0.234 4.295 4.527 0.003 0.000 0.282 354 F C 0.788 176.589 175.800 0.002 0.000 0.923 354 F CA 0.412 58.415 58.000 0.006 0.000 0.977 354 F CB -2.402 36.603 39.000 0.007 0.000 0.954 354 F HN 0.324 nan 8.300 nan 0.000 0.695 355 D N 2.453 122.898 120.400 0.074 0.000 2.493 355 D HA 0.048 4.690 4.640 0.003 0.000 0.240 355 D C -0.644 175.688 176.300 0.054 0.000 1.142 355 D CA -0.907 53.122 54.000 0.049 0.000 0.872 355 D CB 1.086 41.891 40.800 0.007 0.000 1.173 355 D HN 0.115 nan 8.370 nan 0.000 0.467 356 P HA 0.061 nan 4.420 nan 0.000 0.245 356 P C -0.050 177.263 177.300 0.022 0.000 1.203 356 P CA 0.181 63.303 63.100 0.037 0.000 0.792 356 P CB 0.694 32.412 31.700 0.030 0.000 0.997 357 E N 0.999 121.208 120.200 0.014 0.000 2.319 357 E HA 0.353 4.705 4.350 0.003 0.000 0.268 357 E C 0.647 177.251 176.600 0.006 0.000 1.050 357 E CA -0.297 56.107 56.400 0.007 0.000 0.878 357 E CB 0.736 30.436 29.700 -0.001 0.000 1.066 357 E HN 0.045 nan 8.360 nan 0.000 0.406 358 K N 2.447 122.850 120.400 0.005 0.000 2.397 358 K HA 0.075 4.397 4.320 0.003 0.000 0.265 358 K C -1.945 174.656 176.600 0.002 0.000 0.982 358 K CA -0.677 55.612 56.287 0.004 0.000 0.931 358 K CB -0.754 31.749 32.500 0.005 0.000 0.943 358 K HN 0.288 nan 8.250 nan 0.000 0.501 359 P HA -0.024 nan 4.420 nan 0.000 0.241 359 P C 0.790 178.091 177.300 0.001 0.000 1.191 359 P CA 1.047 64.146 63.100 -0.001 0.000 0.771 359 P CB 0.092 31.791 31.700 -0.001 0.000 0.929 360 T N -4.303 110.253 114.554 0.003 0.000 3.129 360 T HA 0.142 4.494 4.350 0.003 0.000 0.251 360 T C 1.359 176.062 174.700 0.004 0.000 1.117 360 T CA 0.366 62.469 62.100 0.005 0.000 1.034 360 T CB -0.270 68.602 68.868 0.007 0.000 0.968 360 T HN -0.077 nan 8.240 nan 0.000 0.526 361 I N 1.070 121.641 120.570 0.001 0.000 3.623 361 I HA 0.192 4.364 4.170 0.003 0.000 0.253 361 I C 1.080 177.193 176.117 -0.006 0.000 1.144 361 I CA 1.424 62.723 61.300 -0.001 0.000 1.461 361 I CB -0.874 37.124 38.000 -0.002 0.000 1.575 361 I HN 0.571 nan 8.210 nan 0.000 0.445 362 T N -0.167 114.383 114.554 -0.007 0.000 0.541 362 T HA -0.194 4.158 4.350 0.003 0.000 0.774 362 T C 0.283 174.972 174.700 -0.018 0.000 0.992 362 T CA 0.561 62.655 62.100 -0.011 0.000 4.077 362 T CB -1.290 67.571 68.868 -0.012 0.000 2.303 362 T HN 0.179 nan 8.240 nan 0.000 0.398 363 S N 1.052 116.740 115.700 -0.020 0.000 2.663 363 S HA 0.606 5.078 4.470 0.003 0.000 0.243 363 S C 0.660 175.236 174.600 -0.040 0.000 1.009 363 S CA -0.036 58.146 58.200 -0.030 0.000 0.988 363 S CB 0.618 63.808 63.200 -0.017 0.000 0.896 363 S HN 1.255 nan 8.310 nan 0.000 0.502 364 G N 1.507 110.287 108.800 -0.033 0.000 2.684 364 G HA2 0.712 4.674 3.960 0.003 0.000 0.290 364 G HA3 0.712 4.674 3.960 0.003 0.000 0.290 364 G C -1.385 173.507 174.900 -0.014 0.000 1.425 364 G CA -0.829 44.254 45.100 -0.028 0.000 0.822 364 G HN 0.299 nan 8.290 nan 0.000 0.482 365 I N -2.241 118.332 120.570 0.005 0.000 2.828 365 I HA 0.852 5.024 4.170 0.003 0.000 0.302 365 I C -0.710 175.417 176.117 0.017 0.000 1.101 365 I CA -1.381 59.935 61.300 0.027 0.000 1.031 365 I CB 2.665 40.708 38.000 0.072 0.000 1.231 365 I HN 0.524 nan 8.210 nan 0.000 0.427 366 R N 4.841 125.347 120.500 0.009 0.000 2.387 366 R HA 0.774 5.116 4.340 0.003 0.000 0.314 366 R C -1.765 174.538 176.300 0.005 0.000 0.958 366 R CA -0.558 55.534 56.100 -0.014 0.000 0.846 366 R CB 1.424 31.700 30.300 -0.040 0.000 1.147 366 R HN 0.789 nan 8.270 nan 0.000 0.447 367 L N 2.710 123.928 121.223 -0.008 0.000 2.341 367 L HA 0.779 5.121 4.340 0.003 0.000 0.267 367 L C 0.144 176.997 176.870 -0.028 0.000 1.009 367 L CA -1.123 53.724 54.840 0.011 0.000 0.819 367 L CB 2.403 44.479 42.059 0.029 0.000 1.323 367 L HN 0.827 nan 8.230 nan 0.000 0.425 368 G N -1.163 107.647 108.800 0.016 0.000 2.706 368 G HA2 0.454 4.416 3.960 0.003 0.000 0.297 368 G HA3 0.454 4.416 3.960 0.003 0.000 0.297 368 G C 0.137 175.062 174.900 0.043 0.000 1.403 368 G CA -0.059 45.050 45.100 0.014 0.000 0.954 368 G HN 0.618 nan 8.290 nan 0.000 0.500 369 T N -1.127 113.394 114.554 -0.056 0.000 3.107 369 T HA 0.187 4.539 4.350 0.003 0.000 0.249 369 T C -0.815 173.906 174.700 0.035 0.000 1.096 369 T CA 0.045 62.040 62.100 -0.176 0.000 1.012 369 T CB 0.064 68.541 68.868 -0.651 0.000 0.977 369 T HN 0.217 nan 8.240 nan 0.000 0.527 370 P HA 0.034 nan 4.420 nan 0.000 0.215 370 P C 1.845 179.275 177.300 0.216 0.000 1.153 370 P CA 1.482 64.659 63.100 0.128 0.000 0.853 370 P CB -0.276 31.505 31.700 0.134 0.000 0.788 371 A N -0.336 122.579 122.820 0.159 0.000 1.898 371 A HA -0.013 4.309 4.320 0.003 0.000 0.216 371 A C 2.475 180.054 177.584 -0.008 0.000 1.181 371 A CA 1.923 54.009 52.037 0.081 0.000 0.620 371 A CB -1.815 17.220 19.000 0.058 0.000 0.819 371 A HN 0.269 nan 8.150 nan 0.000 0.442 372 G N -1.199 107.636 108.800 0.060 0.000 2.422 372 G HA2 -0.088 3.874 3.960 0.003 0.000 0.218 372 G HA3 -0.088 3.874 3.960 0.003 0.000 0.218 372 G C 1.506 176.289 174.900 -0.196 0.000 1.140 372 G CA 1.569 46.509 45.100 -0.267 0.000 0.775 372 G HN 0.427 nan 8.290 nan 0.000 0.545 373 T N 0.802 115.504 114.554 0.247 0.000 2.821 373 T HA -0.085 4.267 4.350 0.003 0.000 0.267 373 T C 2.605 177.422 174.700 0.194 0.000 1.046 373 T CA 1.636 63.895 62.100 0.265 0.000 1.139 373 T CB -0.367 68.615 68.868 0.190 0.000 0.871 373 T HN 0.252 nan 8.240 nan 0.000 0.454 374 T N 2.322 116.977 114.554 0.169 0.000 2.788 374 T HA -0.105 4.247 4.350 0.003 0.000 0.268 374 T C 1.975 176.613 174.700 -0.104 0.000 1.044 374 T CA 1.074 63.172 62.100 -0.004 0.000 1.139 374 T CB -0.178 68.631 68.868 -0.099 0.000 0.867 374 T HN 0.574 nan 8.240 nan 0.000 0.454 375 R N 0.803 121.183 120.500 -0.200 0.000 2.313 375 R HA 0.285 4.627 4.340 0.003 0.000 0.199 375 R C 1.557 177.812 176.300 -0.074 0.000 0.958 375 R CA 0.885 56.851 56.100 -0.224 0.000 1.047 375 R CB 0.008 30.082 30.300 -0.376 0.000 0.955 375 R HN 0.380 nan 8.270 nan 0.000 0.481 376 G N -0.002 108.765 108.800 -0.055 0.000 2.205 376 G HA2 -0.182 3.781 3.960 0.003 0.000 0.180 376 G HA3 -0.182 3.781 3.960 0.003 0.000 0.180 376 G C -0.219 174.712 174.900 0.051 0.000 1.004 376 G CA -0.520 44.674 45.100 0.158 0.000 0.670 376 G HN 0.141 nan 8.290 nan 0.000 0.496 377 F N 1.927 121.616 119.950 -0.435 0.000 2.607 377 F HA 0.507 5.036 4.527 0.003 0.000 0.374 377 F C 1.384 177.114 175.800 -0.118 0.000 1.104 377 F CA 0.113 57.759 58.000 -0.590 0.000 1.296 377 F CB 0.504 39.076 39.000 -0.713 0.000 1.085 377 F HN 0.226 nan 8.300 nan 0.000 0.584 378 G N 1.033 109.886 108.800 0.088 0.000 2.971 378 G HA2 0.519 4.481 3.960 0.003 0.000 0.235 378 G HA3 0.519 4.481 3.960 0.003 0.000 0.235 378 G C 0.680 175.681 174.900 0.169 0.000 1.351 378 G CA -0.124 45.063 45.100 0.146 0.000 1.039 378 G HN 0.727 nan 8.290 nan 0.000 0.563 379 A N -0.763 122.124 122.820 0.112 0.000 1.902 379 A HA 0.211 4.533 4.320 0.003 0.000 0.217 379 A C 2.678 180.300 177.584 0.063 0.000 1.181 379 A CA 2.576 54.672 52.037 0.098 0.000 0.623 379 A CB -0.956 18.071 19.000 0.045 0.000 0.818 379 A HN 1.285 nan 8.150 nan 0.000 0.443 380 A N -0.277 122.554 122.820 0.018 0.000 1.933 380 A HA -0.132 4.190 4.320 0.003 0.000 0.218 380 A C 1.887 179.411 177.584 -0.099 0.000 1.175 380 A CA 1.976 53.999 52.037 -0.023 0.000 0.628 380 A CB -0.444 18.549 19.000 -0.012 0.000 0.814 380 A HN 0.497 nan 8.150 nan 0.000 0.444 381 E N -0.882 119.202 120.200 -0.193 0.000 2.072 381 E HA -0.067 4.285 4.350 0.003 0.000 0.191 381 E C 1.506 177.785 176.600 -0.535 0.000 0.985 381 E CA 1.076 57.166 56.400 -0.517 0.000 0.801 381 E CB -0.378 28.727 29.700 -0.993 0.000 0.750 381 E HN 0.653 nan 8.360 nan 0.000 0.452 382 F N 0.656 120.455 119.950 -0.253 0.000 2.259 382 F HA -0.023 4.506 4.527 0.004 0.000 0.298 382 F C 2.105 177.832 175.800 -0.122 0.000 1.088 382 F CA 0.957 58.870 58.000 -0.145 0.000 1.358 382 F CB 0.010 38.978 39.000 -0.053 0.000 1.040 382 F HN -0.092 nan 8.300 nan 0.000 0.505 383 R N -0.058 120.469 120.500 0.046 0.000 2.092 383 R HA -0.183 4.159 4.340 0.003 0.000 0.231 383 R C 2.129 178.397 176.300 -0.054 0.000 1.119 383 R CA 1.498 57.598 56.100 -0.001 0.000 0.970 383 R CB -0.489 29.806 30.300 -0.009 0.000 0.864 383 R HN 0.372 nan 8.270 nan 0.000 0.440 384 E N 0.703 120.836 120.200 -0.111 0.000 2.077 384 E HA -0.150 4.202 4.350 0.003 0.000 0.193 384 E C 1.883 178.398 176.600 -0.141 0.000 0.989 384 E CA 1.100 57.419 56.400 -0.136 0.000 0.800 384 E CB 0.180 29.768 29.700 -0.188 0.000 0.746 384 E HN 0.066 nan 8.360 nan 0.000 0.452 385 V N 0.728 120.537 119.914 -0.175 0.000 2.343 385 V HA -0.207 3.915 4.120 0.003 0.000 0.247 385 V C 2.392 178.438 176.094 -0.081 0.000 1.051 385 V CA 1.905 64.126 62.300 -0.132 0.000 1.036 385 V CB -0.900 30.850 31.823 -0.122 0.000 0.654 385 V HN 0.520 nan 8.190 nan 0.000 0.451 386 G N -0.329 108.441 108.800 -0.050 0.000 2.418 386 G HA2 -0.242 3.720 3.960 0.003 0.000 0.217 386 G HA3 -0.242 3.720 3.960 0.003 0.000 0.217 386 G C 1.745 176.574 174.900 -0.119 0.000 1.158 386 G CA 0.657 45.715 45.100 -0.069 0.000 0.771 386 G HN 0.425 nan 8.290 nan 0.000 0.545 387 R N -0.316 120.128 120.500 -0.094 0.000 2.096 387 R HA 0.078 4.420 4.340 0.003 0.000 0.235 387 R C 2.604 178.836 176.300 -0.113 0.000 1.127 387 R CA 0.838 56.883 56.100 -0.092 0.000 0.968 387 R CB -0.404 29.855 30.300 -0.068 0.000 0.861 387 R HN 0.342 nan 8.270 nan 0.000 0.440 388 L N 0.241 121.396 121.223 -0.114 0.000 2.109 388 L HA -0.124 4.218 4.340 0.003 0.000 0.207 388 L C 2.319 179.096 176.870 -0.155 0.000 1.086 388 L CA 0.975 55.751 54.840 -0.107 0.000 0.760 388 L CB -0.275 41.733 42.059 -0.084 0.000 0.910 388 L HN 0.167 nan 8.230 nan 0.000 0.437 389 I N -0.210 120.224 120.570 -0.226 0.000 2.226 389 I HA -0.318 3.854 4.170 0.003 0.000 0.245 389 I C 2.352 178.066 176.117 -0.672 0.000 1.100 389 I CA 1.404 62.456 61.300 -0.414 0.000 1.374 389 I CB -0.181 37.543 38.000 -0.460 0.000 1.057 389 I HN 0.225 nan 8.210 nan 0.000 0.413 390 L N 0.155 121.075 121.223 -0.504 0.000 2.201 390 L HA -0.204 4.138 4.340 0.003 0.000 0.212 390 L C 2.446 179.233 176.870 -0.139 0.000 1.105 390 L CA 1.155 55.771 54.840 -0.373 0.000 0.775 390 L CB -0.463 41.498 42.059 -0.164 0.000 0.913 390 L HN 0.299 nan 8.230 nan 0.000 0.440 391 E N -0.196 119.930 120.200 -0.123 0.000 2.072 391 E HA -0.167 4.185 4.350 0.003 0.000 0.191 391 E C 2.235 178.836 176.600 0.002 0.000 0.985 391 E CA 0.984 57.359 56.400 -0.041 0.000 0.801 391 E CB 0.218 29.890 29.700 -0.046 0.000 0.750 391 E HN 0.227 nan 8.360 nan 0.000 0.452 392 V N 0.820 120.724 119.914 -0.018 0.000 2.427 392 V HA -0.214 3.908 4.120 0.003 0.000 0.248 392 V C 1.975 178.200 176.094 0.217 0.000 1.051 392 V CA 1.231 63.573 62.300 0.070 0.000 1.048 392 V CB -0.520 31.340 31.823 0.062 0.000 0.666 392 V HN 0.287 nan 8.190 nan 0.000 0.456 393 F N 0.629 120.585 119.950 0.009 0.000 2.095 393 F HA -0.126 4.402 4.527 0.003 0.000 0.298 393 F C 2.592 178.397 175.800 0.009 0.000 1.104 393 F CA 1.250 59.256 58.000 0.009 0.000 1.232 393 F CB -0.981 38.024 39.000 0.008 0.000 0.987 393 F HN 0.224 nan 8.300 nan 0.000 0.475 394 E N 0.009 120.335 120.200 0.211 0.000 2.106 394 E HA -0.117 4.235 4.350 0.003 0.000 0.192 394 E C 2.437 179.086 176.600 0.082 0.000 0.984 394 E CA 1.089 57.560 56.400 0.117 0.000 0.806 394 E CB -0.679 29.068 29.700 0.079 0.000 0.750 394 E HN 0.280 nan 8.360 nan 0.000 0.458 395 A N 1.097 123.965 122.820 0.080 0.000 1.940 395 A HA -0.133 4.189 4.320 0.003 0.000 0.219 395 A C 2.306 179.925 177.584 0.059 0.000 1.176 395 A CA 1.048 53.121 52.037 0.060 0.000 0.631 395 A CB -0.638 18.394 19.000 0.053 0.000 0.814 395 A HN 0.197 nan 8.150 nan 0.000 0.446 396 L N -1.386 119.882 121.223 0.076 0.000 2.376 396 L HA -0.035 4.307 4.340 0.003 0.000 0.219 396 L C 2.612 179.501 176.870 0.031 0.000 1.133 396 L CA 0.456 55.328 54.840 0.053 0.000 0.816 396 L CB -0.335 41.758 42.059 0.057 0.000 0.933 396 L HN 0.337 nan 8.230 nan 0.000 0.449 397 R N -0.324 120.198 120.500 0.037 0.000 2.189 397 R HA -0.109 4.233 4.340 0.003 0.000 0.223 397 R C 2.147 178.458 176.300 0.018 0.000 1.092 397 R CA 1.830 57.942 56.100 0.020 0.000 0.989 397 R CB -0.129 30.187 30.300 0.028 0.000 0.876 397 R HN 0.503 nan 8.270 nan 0.000 0.457 398 T N -2.703 111.866 114.554 0.024 0.000 3.042 398 T HA 0.122 4.474 4.350 0.003 0.000 0.245 398 T C 0.747 175.459 174.700 0.020 0.000 1.029 398 T CA -0.010 62.102 62.100 0.020 0.000 1.120 398 T CB 0.264 69.145 68.868 0.021 0.000 0.917 398 T HN -0.049 nan 8.240 nan 0.000 0.467 399 N N 2.531 121.246 118.700 0.026 0.000 2.851 399 N HA 0.275 5.018 4.740 0.003 0.000 0.248 399 N C -2.361 173.166 175.510 0.028 0.000 1.221 399 N CA -1.470 51.596 53.050 0.027 0.000 0.847 399 N CB 1.937 40.444 38.487 0.033 0.000 1.150 399 N HN 0.233 nan 8.380 nan 0.000 0.507 400 P HA -0.084 nan 4.420 nan 0.000 0.225 400 P C 1.038 178.351 177.300 0.022 0.000 1.148 400 P CA 1.195 64.305 63.100 0.016 0.000 0.779 400 P CB 0.346 32.049 31.700 0.006 0.000 0.780 401 E N 0.418 120.633 120.200 0.024 0.000 2.435 401 E HA 0.333 4.685 4.350 0.003 0.000 0.195 401 E C 1.093 177.715 176.600 0.038 0.000 1.029 401 E CA 0.727 57.143 56.400 0.027 0.000 0.865 401 E CB -0.685 29.029 29.700 0.023 0.000 0.833 401 E HN 0.430 nan 8.360 nan 0.000 0.510 402 G N -0.449 108.378 108.800 0.044 0.000 2.465 402 G HA2 0.234 4.196 3.960 0.003 0.000 0.681 402 G HA3 0.234 4.196 3.960 0.003 0.000 0.681 402 G C -1.564 173.374 174.900 0.063 0.000 1.340 402 G CA -0.277 44.857 45.100 0.057 0.000 0.884 402 G HN 0.326 nan 8.290 nan 0.000 0.650 403 D N -1.167 119.274 120.400 0.069 0.000 2.421 403 D HA 0.510 5.152 4.640 0.003 0.000 0.254 403 D C 0.991 177.343 176.300 0.086 0.000 1.238 403 D CA -0.541 53.503 54.000 0.074 0.000 0.919 403 D CB 0.952 41.784 40.800 0.053 0.000 1.152 403 D HN 0.586 nan 8.370 nan 0.000 0.552 404 H N 3.464 122.545 119.070 0.019 0.000 2.352 404 H HA -0.108 4.450 4.556 0.003 0.000 0.299 404 H C 1.766 177.103 175.328 0.015 0.000 1.097 404 H CA 2.381 58.440 56.048 0.017 0.000 1.311 404 H CB 0.396 30.166 29.762 0.013 0.000 1.377 404 H HN 0.432 nan 8.280 nan 0.000 0.504 405 A N -0.743 122.106 122.820 0.048 0.000 1.865 405 A HA -0.208 4.114 4.320 0.003 0.000 0.217 405 A C 2.545 180.093 177.584 -0.061 0.000 1.191 405 A CA 2.295 54.328 52.037 -0.006 0.000 0.623 405 A CB -1.159 17.862 19.000 0.036 0.000 0.826 405 A HN 0.557 nan 8.150 nan 0.000 0.444 406 T N -0.191 114.347 114.554 -0.027 0.000 2.737 406 T HA -0.117 4.235 4.350 0.003 0.000 0.265 406 T C 1.801 176.473 174.700 -0.047 0.000 1.038 406 T CA 1.670 63.755 62.100 -0.024 0.000 1.144 406 T CB -0.297 68.573 68.868 0.003 0.000 0.866 406 T HN 0.645 nan 8.240 nan 0.000 0.434 407 E N 0.701 120.867 120.200 -0.058 0.000 2.085 407 E HA -0.163 4.189 4.350 0.003 0.000 0.194 407 E C 2.576 179.111 176.600 -0.109 0.000 0.994 407 E CA 0.905 57.266 56.400 -0.064 0.000 0.801 407 E CB -0.036 29.635 29.700 -0.048 0.000 0.743 407 E HN 0.305 nan 8.360 nan 0.000 0.453 408 Q N 0.062 119.736 119.800 -0.211 0.000 2.172 408 Q HA -0.081 4.261 4.340 0.003 0.000 0.200 408 Q C 2.034 177.968 176.000 -0.110 0.000 0.964 408 Q CA 0.878 56.554 55.803 -0.212 0.000 0.855 408 Q CB -0.144 28.374 28.738 -0.365 0.000 0.918 408 Q HN 0.217 nan 8.270 nan 0.000 0.444 409 R N 0.117 120.564 120.500 -0.088 0.000 2.075 409 R HA -0.055 4.287 4.340 0.003 0.000 0.232 409 R C 2.080 178.360 176.300 -0.032 0.000 1.126 409 R CA 0.931 57.000 56.100 -0.051 0.000 0.963 409 R CB 0.109 30.386 30.300 -0.038 0.000 0.858 409 R HN 0.043 nan 8.270 nan 0.000 0.435 410 V N 1.057 120.951 119.914 -0.033 0.000 2.427 410 V HA -0.188 3.934 4.120 0.003 0.000 0.248 410 V C 2.517 178.611 176.094 0.001 0.000 1.051 410 V CA 1.897 64.185 62.300 -0.019 0.000 1.048 410 V CB -0.598 31.211 31.823 -0.023 0.000 0.666 410 V HN 0.387 nan 8.190 nan 0.000 0.456 411 R N 0.274 120.773 120.500 -0.002 0.000 2.120 411 R HA -0.149 4.193 4.340 0.003 0.000 0.234 411 R C 2.440 178.782 176.300 0.070 0.000 1.123 411 R CA 1.469 57.588 56.100 0.032 0.000 0.975 411 R CB -0.098 30.210 30.300 0.014 0.000 0.866 411 R HN 0.487 nan 8.270 nan 0.000 0.446 412 R N -0.053 120.465 120.500 0.030 0.000 2.119 412 R HA -0.033 4.309 4.340 0.003 0.000 0.222 412 R C 1.956 178.311 176.300 0.093 0.000 1.088 412 R CA 1.158 57.280 56.100 0.037 0.000 0.984 412 R CB -0.112 30.171 30.300 -0.029 0.000 0.884 412 R HN 0.389 nan 8.270 nan 0.000 0.447 413 E N 0.705 120.938 120.200 0.055 0.000 2.152 413 E HA -0.083 4.269 4.350 0.003 0.000 0.192 413 E C 1.947 178.587 176.600 0.066 0.000 0.983 413 E CA 0.591 57.019 56.400 0.047 0.000 0.818 413 E CB 0.136 29.840 29.700 0.006 0.000 0.758 413 E HN 0.208 nan 8.360 nan 0.000 0.467 414 I N 0.525 121.142 120.570 0.078 0.000 2.286 414 I HA -0.206 3.966 4.170 0.003 0.000 0.245 414 I C 2.231 178.423 176.117 0.125 0.000 1.104 414 I CA 1.015 62.359 61.300 0.074 0.000 1.397 414 I CB -0.754 37.287 38.000 0.068 0.000 1.072 414 I HN 0.088 nan 8.210 nan 0.000 0.417 415 F N 1.955 121.920 119.950 0.025 0.000 2.134 415 F HA -0.200 4.329 4.527 0.004 0.000 0.299 415 F C 2.472 178.299 175.800 0.045 0.000 1.097 415 F CA 1.736 59.758 58.000 0.036 0.000 1.264 415 F CB 0.002 39.015 39.000 0.023 0.000 1.001 415 F HN 0.019 nan 8.300 nan 0.000 0.479 416 A N 0.143 123.152 122.820 0.314 0.000 1.929 416 A HA -0.112 4.210 4.320 0.003 0.000 0.216 416 A C 2.008 179.653 177.584 0.101 0.000 1.176 416 A CA 1.436 53.601 52.037 0.214 0.000 0.628 416 A CB -1.090 18.005 19.000 0.158 0.000 0.816 416 A HN 0.493 nan 8.150 nan 0.000 0.444 417 L N -0.209 121.064 121.223 0.082 0.000 2.017 417 L HA -0.149 4.193 4.340 0.003 0.000 0.208 417 L C 2.369 179.363 176.870 0.206 0.000 1.073 417 L CA 2.204 57.095 54.840 0.084 0.000 0.745 417 L CB -0.967 41.068 42.059 -0.040 0.000 0.894 417 L HN 0.427 nan 8.230 nan 0.000 0.432 418 C N 0.527 119.901 119.300 0.123 0.000 2.435 418 C HA -0.112 4.350 4.460 0.003 0.000 0.279 418 C C 2.643 177.648 174.990 0.025 0.000 1.321 418 C CA 0.876 59.963 59.018 0.115 0.000 1.752 418 C CB -1.132 26.580 27.740 -0.046 0.000 1.959 418 C HN 0.746 nan 8.230 nan 0.000 0.500 419 E N 0.820 120.962 120.200 -0.098 0.000 2.418 419 E HA -0.137 4.215 4.350 0.003 0.000 0.197 419 E C 1.876 178.445 176.600 -0.051 0.000 1.026 419 E CA 0.715 57.042 56.400 -0.122 0.000 0.862 419 E CB -0.294 29.318 29.700 -0.147 0.000 0.799 419 E HN 0.603 nan 8.360 nan 0.000 0.518 420 R N -0.403 120.095 120.500 -0.003 0.000 2.240 420 R HA 0.087 4.429 4.340 0.003 0.000 0.203 420 R C -0.054 175.978 176.300 -0.448 0.000 1.011 420 R CA 0.483 56.474 56.100 -0.181 0.000 1.007 420 R CB 0.184 30.391 30.300 -0.154 0.000 0.911 420 R HN 0.158 nan 8.270 nan 0.000 0.468 421 F N 1.621 121.587 119.950 0.026 0.000 2.584 421 F HA 0.305 4.834 4.527 0.003 0.000 0.328 421 F C -2.176 173.585 175.800 -0.065 0.000 1.407 421 F CA -2.562 55.448 58.000 0.016 0.000 1.145 421 F CB 1.134 40.206 39.000 0.121 0.000 1.440 421 F HN -0.184 nan 8.300 nan 0.000 0.580 422 P HA 0.230 nan 4.420 nan 0.000 0.274 422 P C -0.242 177.023 177.300 -0.058 0.000 1.231 422 P CA -0.039 63.043 63.100 -0.030 0.000 0.790 422 P CB 1.783 33.458 31.700 -0.041 0.000 0.951 423 I N -0.898 119.623 120.570 -0.081 0.000 2.648 423 I HA 0.509 4.681 4.170 0.003 0.000 0.304 423 I C -0.463 175.613 176.117 -0.069 0.000 1.009 423 I CA -1.062 60.124 61.300 -0.190 0.000 1.114 423 I CB 0.723 38.557 38.000 -0.277 0.000 1.293 423 I HN 0.295 nan 8.210 nan 0.000 0.449 424 Y N 0.000 120.287 120.300 -0.022 0.000 2.660 424 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 424 Y CA 0.000 58.089 58.100 -0.019 0.000 1.940 424 Y CB 0.000 38.449 38.460 -0.018 0.000 1.050 424 Y HN 0.000 nan 8.280 nan 0.000 0.758