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_A DATA FIRST_RESID 3 DATA SEQUENCE NANPFFSQSL AERDASVRGA ILKELERQQS QVELIASENI VSRAVLDAQG DATA SEQUENCE SVLTNKYAEG XXXXXXXXXX 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 KKINSAVFXX 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 0.000 175.563 175.510 0.089 0.000 1.280 3 N CA 0.000 53.089 53.050 0.066 0.000 0.885 3 N CB 0.000 38.554 38.487 0.112 0.000 1.341 4 A N 1.434 124.306 122.820 0.087 0.000 2.168 4 A HA 0.013 4.621 4.320 0.480 0.000 0.215 4 A C 0.710 178.354 177.584 0.099 0.000 1.152 4 A CA 0.813 52.896 52.037 0.077 0.000 0.716 4 A CB -0.337 18.699 19.000 0.060 0.000 0.794 4 A HN 0.512 nan 8.150 nan 0.000 0.465 5 N N -0.087 118.710 118.700 0.161 0.000 2.424 5 N HA 0.265 5.293 4.740 0.480 0.000 0.271 5 N C -2.222 173.380 175.510 0.154 0.000 0.985 5 N CA -2.351 50.799 53.050 0.167 0.000 0.921 5 N CB 1.833 40.488 38.487 0.281 0.000 1.149 5 N HN -0.096 nan 8.380 nan 0.000 0.492 6 P HA -0.106 nan 4.420 nan 0.000 0.222 6 P C 1.333 178.657 177.300 0.039 0.000 1.147 6 P CA 0.669 63.806 63.100 0.061 0.000 0.790 6 P CB 0.011 31.733 31.700 0.038 0.000 0.780 7 F N -0.132 119.729 119.950 -0.149 0.000 2.161 7 F HA -0.169 4.646 4.527 0.480 0.000 0.300 7 F C 1.650 177.252 175.800 -0.330 0.000 1.089 7 F CA 1.652 59.463 58.000 -0.314 0.000 1.282 7 F CB -0.405 38.273 39.000 -0.536 0.000 1.010 7 F HN -0.251 nan 8.300 nan 0.000 0.485 8 F N -0.808 119.205 119.950 0.105 0.000 2.622 8 F HA 0.085 4.900 4.527 0.479 0.000 0.288 8 F C 2.650 178.436 175.800 -0.024 0.000 1.120 8 F CA 0.790 58.804 58.000 0.023 0.000 1.423 8 F CB -0.854 38.207 39.000 0.102 0.000 1.127 8 F HN 0.035 nan 8.300 nan 0.000 0.588 9 S N -1.268 114.527 115.700 0.158 0.000 2.483 9 S HA 0.107 4.865 4.470 0.480 0.000 0.221 9 S C 0.739 175.357 174.600 0.031 0.000 1.030 9 S CA -0.152 58.101 58.200 0.090 0.000 0.925 9 S CB -0.303 62.948 63.200 0.085 0.000 0.795 9 S HN 0.262 nan 8.310 nan 0.000 0.511 10 Q N 2.447 122.249 119.800 0.003 0.000 2.235 10 Q HA 0.476 5.104 4.340 0.480 0.000 0.250 10 Q C -0.140 175.831 176.000 -0.049 0.000 0.909 10 Q CA -0.483 55.307 55.803 -0.021 0.000 0.910 10 Q CB 1.659 30.383 28.738 -0.023 0.000 1.223 10 Q HN 0.595 nan 8.270 nan 0.000 0.432 11 S N 1.383 117.059 115.700 -0.040 0.000 2.614 11 S HA 0.122 4.880 4.470 0.480 0.000 0.265 11 S C 0.977 175.542 174.600 -0.059 0.000 1.303 11 S CA -0.681 57.489 58.200 -0.049 0.000 1.000 11 S CB 0.611 63.789 63.200 -0.036 0.000 0.935 11 S HN 0.791 nan 8.310 nan 0.000 0.551 12 L N 1.190 122.375 121.223 -0.064 0.000 2.042 12 L HA -0.073 4.555 4.340 0.480 0.000 0.210 12 L C 2.724 179.567 176.870 -0.044 0.000 1.076 12 L CA 1.932 56.735 54.840 -0.061 0.000 0.749 12 L CB -1.076 40.947 42.059 -0.061 0.000 0.893 12 L HN 0.964 nan 8.230 nan 0.000 0.432 13 A N -0.439 122.358 122.820 -0.038 0.000 1.940 13 A HA -0.263 4.345 4.320 0.480 0.000 0.219 13 A C 2.045 179.615 177.584 -0.023 0.000 1.176 13 A CA 2.078 54.098 52.037 -0.028 0.000 0.631 13 A CB -0.497 18.489 19.000 -0.024 0.000 0.814 13 A HN 0.659 nan 8.150 nan 0.000 0.446 14 E N -1.365 118.820 120.200 -0.026 0.000 2.250 14 E HA -0.009 4.629 4.350 0.480 0.000 0.192 14 E C 2.152 178.739 176.600 -0.022 0.000 0.986 14 E CA 0.319 56.707 56.400 -0.020 0.000 0.849 14 E CB 0.058 29.747 29.700 -0.018 0.000 0.797 14 E HN 0.438 nan 8.360 nan 0.000 0.482 15 R N 0.134 120.615 120.500 -0.030 0.000 2.195 15 R HA 0.082 4.710 4.340 0.480 0.000 0.197 15 R C 0.229 176.513 176.300 -0.028 0.000 0.990 15 R CA 0.461 56.542 56.100 -0.032 0.000 1.048 15 R CB 0.570 30.839 30.300 -0.050 0.000 0.997 15 R HN -0.030 nan 8.270 nan 0.000 0.502 16 D N 0.173 120.555 120.400 -0.030 0.000 2.378 16 D HA 0.276 5.204 4.640 0.480 0.000 0.265 16 D C 0.331 176.619 176.300 -0.021 0.000 1.229 16 D CA -0.126 53.859 54.000 -0.025 0.000 0.914 16 D CB 1.452 42.233 40.800 -0.032 0.000 1.140 16 D HN 0.029 nan 8.370 nan 0.000 0.516 17 A N 1.839 124.650 122.820 -0.015 0.000 1.933 17 A HA -0.123 4.485 4.320 0.480 0.000 0.218 17 A C 2.110 179.687 177.584 -0.010 0.000 1.175 17 A CA 1.405 53.435 52.037 -0.012 0.000 0.628 17 A CB 0.045 19.041 19.000 -0.008 0.000 0.814 17 A HN 0.457 nan 8.150 nan 0.000 0.444 18 S N -0.680 115.014 115.700 -0.010 0.000 2.371 18 S HA -0.079 4.679 4.470 0.480 0.000 0.224 18 S C 1.849 176.443 174.600 -0.010 0.000 1.029 18 S CA 1.315 59.510 58.200 -0.008 0.000 0.978 18 S CB -0.263 62.933 63.200 -0.007 0.000 0.833 18 S HN 0.337 nan 8.310 nan 0.000 0.466 19 V N 1.948 121.853 119.914 -0.014 0.000 2.453 19 V HA -0.046 4.362 4.120 0.480 0.000 0.247 19 V C 2.472 178.555 176.094 -0.019 0.000 1.048 19 V CA 1.419 63.709 62.300 -0.018 0.000 1.049 19 V CB -0.556 31.254 31.823 -0.023 0.000 0.672 19 V HN 0.244 nan 8.190 nan 0.000 0.457 20 R N 1.593 122.081 120.500 -0.020 0.000 2.096 20 R HA -0.080 4.547 4.340 0.480 0.000 0.235 20 R C 2.171 178.462 176.300 -0.014 0.000 1.127 20 R CA 1.871 57.959 56.100 -0.021 0.000 0.968 20 R CB -1.310 28.978 30.300 -0.020 0.000 0.861 20 R HN 0.427 nan 8.270 nan 0.000 0.440 21 G N -0.570 108.224 108.800 -0.009 0.000 2.408 21 G HA2 -0.178 4.070 3.960 0.480 0.000 0.217 21 G HA3 -0.178 4.070 3.960 0.480 0.000 0.217 21 G C 1.522 176.421 174.900 -0.001 0.000 1.150 21 G CA 0.731 45.829 45.100 -0.003 0.000 0.776 21 G HN 0.480 nan 8.290 nan 0.000 0.542 22 A N 0.550 123.367 122.820 -0.004 0.000 1.929 22 A HA 0.162 4.770 4.320 0.480 0.000 0.216 22 A C 2.357 179.938 177.584 -0.005 0.000 1.176 22 A CA 0.942 52.978 52.037 -0.002 0.000 0.628 22 A CB -0.257 18.740 19.000 -0.005 0.000 0.816 22 A HN 0.365 nan 8.150 nan 0.000 0.444 23 I N -0.453 120.109 120.570 -0.014 0.000 2.252 23 I HA -0.209 4.249 4.170 0.480 0.000 0.245 23 I C 2.302 178.408 176.117 -0.018 0.000 1.102 23 I CA 0.895 62.181 61.300 -0.023 0.000 1.385 23 I CB -0.226 37.752 38.000 -0.037 0.000 1.064 23 I HN 0.284 nan 8.210 nan 0.000 0.414 24 L N 0.449 121.666 121.223 -0.010 0.000 2.093 24 L HA -0.207 4.420 4.340 0.480 0.000 0.208 24 L C 2.516 179.394 176.870 0.013 0.000 1.085 24 L CA 1.447 56.288 54.840 0.000 0.000 0.755 24 L CB -0.457 41.605 42.059 0.004 0.000 0.904 24 L HN 0.185 nan 8.230 nan 0.000 0.435 25 K N -0.273 120.135 120.400 0.014 0.000 2.057 25 K HA -0.230 4.377 4.320 0.480 0.000 0.207 25 K C 2.029 178.644 176.600 0.026 0.000 1.049 25 K CA 1.389 57.691 56.287 0.024 0.000 0.931 25 K CB -0.053 32.460 32.500 0.021 0.000 0.714 25 K HN 0.085 nan 8.250 nan 0.000 0.440 26 E N 1.434 121.644 120.200 0.016 0.000 2.106 26 E HA -0.174 4.464 4.350 0.480 0.000 0.192 26 E C 1.800 178.414 176.600 0.025 0.000 0.984 26 E CA 0.766 57.176 56.400 0.018 0.000 0.806 26 E CB -0.182 29.521 29.700 0.005 0.000 0.750 26 E HN 0.134 nan 8.360 nan 0.000 0.458 27 L N 0.925 122.158 121.223 0.017 0.000 2.083 27 L HA -0.117 4.510 4.340 0.480 0.000 0.209 27 L C 2.173 179.071 176.870 0.047 0.000 1.083 27 L CA 2.247 57.106 54.840 0.031 0.000 0.752 27 L CB -0.676 41.392 42.059 0.014 0.000 0.899 27 L HN 0.173 nan 8.230 nan 0.000 0.433 28 E N -0.308 119.918 120.200 0.043 0.000 2.150 28 E HA -0.224 4.414 4.350 0.480 0.000 0.193 28 E C 2.395 179.027 176.600 0.053 0.000 0.985 28 E CA 1.128 57.560 56.400 0.053 0.000 0.814 28 E CB -0.294 29.447 29.700 0.069 0.000 0.752 28 E HN 0.442 nan 8.360 nan 0.000 0.466 29 R N -0.012 120.518 120.500 0.050 0.000 2.075 29 R HA -0.124 4.504 4.340 0.480 0.000 0.232 29 R C 2.195 178.520 176.300 0.041 0.000 1.126 29 R CA 1.816 57.946 56.100 0.050 0.000 0.963 29 R CB -0.089 30.238 30.300 0.046 0.000 0.858 29 R HN 0.323 nan 8.270 nan 0.000 0.435 30 Q N -0.462 119.364 119.800 0.043 0.000 2.172 30 Q HA -0.184 4.444 4.340 0.480 0.000 0.200 30 Q C 1.972 177.980 176.000 0.013 0.000 0.964 30 Q CA 1.287 57.115 55.803 0.042 0.000 0.855 30 Q CB 0.077 28.864 28.738 0.083 0.000 0.918 30 Q HN 0.237 nan 8.270 nan 0.000 0.444 31 Q N 0.459 120.265 119.800 0.010 0.000 2.137 31 Q HA -0.070 4.558 4.340 0.480 0.000 0.198 31 Q C 1.586 177.525 176.000 -0.103 0.000 0.960 31 Q CA 1.824 57.605 55.803 -0.036 0.000 0.847 31 Q CB 0.099 28.821 28.738 -0.027 0.000 0.915 31 Q HN 0.270 nan 8.270 nan 0.000 0.448 32 S N -1.596 114.055 115.700 -0.081 0.000 2.559 32 S HA 0.307 5.065 4.470 0.480 0.000 0.226 32 S C 0.196 174.791 174.600 -0.009 0.000 1.000 32 S CA -0.634 57.481 58.200 -0.142 0.000 0.948 32 S CB 0.329 63.499 63.200 -0.049 0.000 0.870 32 S HN 0.315 nan 8.310 nan 0.000 0.497 33 Q N 0.698 120.506 119.800 0.013 0.000 2.348 33 Q HA 0.612 5.240 4.340 0.480 0.000 0.271 33 Q C -1.378 174.639 176.000 0.029 0.000 1.067 33 Q CA -0.954 54.872 55.803 0.040 0.000 0.839 33 Q CB 2.494 31.262 28.738 0.050 0.000 1.354 33 Q HN 0.109 nan 8.270 nan 0.000 0.447 34 V N 2.083 122.028 119.914 0.052 0.000 2.385 34 V HA 0.107 4.515 4.120 0.480 0.000 0.269 34 V C -0.226 175.904 176.094 0.061 0.000 1.043 34 V CA -0.288 62.050 62.300 0.063 0.000 0.906 34 V CB 1.045 32.933 31.823 0.109 0.000 0.995 34 V HN 0.634 nan 8.190 nan 0.000 0.467 35 E N 4.802 125.028 120.200 0.044 0.000 2.089 35 E HA 0.353 4.990 4.350 0.480 0.000 0.284 35 E C 0.068 176.732 176.600 0.106 0.000 1.023 35 E CA 0.056 56.494 56.400 0.064 0.000 0.819 35 E CB 0.839 30.567 29.700 0.046 0.000 1.076 35 E HN 0.614 nan 8.360 nan 0.000 0.396 36 L N 4.873 126.165 121.223 0.116 0.000 2.858 36 L HA 0.358 4.986 4.340 0.480 0.000 0.251 36 L C 0.296 177.229 176.870 0.105 0.000 1.149 36 L CA -0.382 54.542 54.840 0.140 0.000 0.955 36 L CB 0.140 42.286 42.059 0.145 0.000 1.289 36 L HN 0.549 nan 8.230 nan 0.000 0.542 37 I N 1.209 121.835 120.570 0.093 0.000 2.662 37 I HA -0.096 4.362 4.170 0.480 0.000 0.285 37 I C 1.608 177.784 176.117 0.098 0.000 1.161 37 I CA 0.077 61.428 61.300 0.083 0.000 1.415 37 I CB 1.344 39.391 38.000 0.078 0.000 1.385 37 I HN 0.162 nan 8.210 nan 0.000 0.552 38 A N 4.544 127.419 122.820 0.091 0.000 2.121 38 A HA -0.116 4.492 4.320 0.480 0.000 0.218 38 A C 2.049 179.737 177.584 0.172 0.000 1.154 38 A CA 1.579 53.691 52.037 0.126 0.000 0.679 38 A CB -0.348 18.687 19.000 0.059 0.000 0.795 38 A HN 0.801 nan 8.150 nan 0.000 0.458 39 S N -0.828 114.947 115.700 0.125 0.000 2.556 39 S HA 0.161 4.919 4.470 0.480 0.000 0.216 39 S C 0.289 174.942 174.600 0.087 0.000 0.970 39 S CA -0.396 57.853 58.200 0.081 0.000 0.912 39 S CB 0.157 63.387 63.200 0.050 0.000 0.790 39 S HN 0.416 nan 8.310 nan 0.000 0.504 40 E N 2.251 122.516 120.200 0.109 0.000 2.319 40 E HA 0.519 5.157 4.350 0.480 0.000 0.268 40 E C -0.415 176.253 176.600 0.112 0.000 1.050 40 E CA -0.263 56.206 56.400 0.114 0.000 0.878 40 E CB 0.888 30.647 29.700 0.098 0.000 1.066 40 E HN 0.239 nan 8.360 nan 0.000 0.406 41 N N 0.551 119.317 118.700 0.110 0.000 3.277 41 N HA 0.454 5.482 4.740 0.480 0.000 0.278 41 N C -1.507 174.048 175.510 0.075 0.000 1.544 41 N CA -0.528 52.579 53.050 0.095 0.000 0.869 41 N CB 1.293 39.847 38.487 0.112 0.000 1.584 41 N HN 0.278 nan 8.380 nan 0.000 0.564 42 I N 1.677 122.270 120.570 0.039 0.000 2.439 42 I HA 0.266 4.724 4.170 0.480 0.000 0.283 42 I C 0.387 176.517 176.117 0.022 0.000 1.023 42 I CA -1.031 60.288 61.300 0.032 0.000 1.100 42 I CB 1.692 39.646 38.000 -0.075 0.000 1.238 42 I HN 0.257 nan 8.210 nan 0.000 0.445 43 V N 2.891 122.870 119.914 0.109 0.000 2.881 43 V HA 0.496 4.904 4.120 0.480 0.000 0.303 43 V C 0.768 176.933 176.094 0.119 0.000 1.070 43 V CA -0.381 61.969 62.300 0.083 0.000 1.074 43 V CB 1.375 33.243 31.823 0.075 0.000 1.012 43 V HN 0.854 nan 8.190 nan 0.000 0.482 44 S N 2.698 118.428 115.700 0.051 0.000 2.584 44 S HA 0.216 4.974 4.470 0.480 0.000 0.270 44 S C 0.989 175.668 174.600 0.132 0.000 1.346 44 S CA 0.299 58.532 58.200 0.055 0.000 1.018 44 S CB 0.878 64.081 63.200 0.005 0.000 0.899 44 S HN 1.029 nan 8.310 nan 0.000 0.542 45 R N 1.725 122.310 120.500 0.143 0.000 2.105 45 R HA -0.073 4.555 4.340 0.480 0.000 0.239 45 R C 2.272 178.603 176.300 0.052 0.000 1.135 45 R CA 2.110 58.284 56.100 0.123 0.000 0.967 45 R CB -1.545 28.819 30.300 0.106 0.000 0.861 45 R HN 0.853 nan 8.270 nan 0.000 0.442 46 A N -0.337 122.503 122.820 0.033 0.000 1.902 46 A HA -0.090 4.518 4.320 0.480 0.000 0.217 46 A C 2.343 179.928 177.584 0.001 0.000 1.181 46 A CA 1.754 53.797 52.037 0.010 0.000 0.623 46 A CB -0.660 18.340 19.000 -0.000 0.000 0.818 46 A HN 0.192 nan 8.150 nan 0.000 0.443 47 V N 0.077 119.993 119.914 0.003 0.000 2.427 47 V HA -0.214 4.194 4.120 0.480 0.000 0.248 47 V C 2.520 178.611 176.094 -0.004 0.000 1.051 47 V CA 1.715 64.007 62.300 -0.012 0.000 1.048 47 V CB -0.667 31.146 31.823 -0.016 0.000 0.666 47 V HN 0.561 nan 8.190 nan 0.000 0.456 48 L N -0.347 120.880 121.223 0.007 0.000 2.046 48 L HA -0.180 4.448 4.340 0.480 0.000 0.208 48 L C 2.346 179.210 176.870 -0.011 0.000 1.077 48 L CA 1.547 56.379 54.840 -0.013 0.000 0.747 48 L CB -0.721 41.313 42.059 -0.041 0.000 0.896 48 L HN 0.319 nan 8.230 nan 0.000 0.432 49 D N 0.176 120.573 120.400 -0.005 0.000 2.144 49 D HA -0.149 4.779 4.640 0.480 0.000 0.199 49 D C 2.206 178.508 176.300 0.003 0.000 0.984 49 D CA 1.469 55.466 54.000 -0.004 0.000 0.834 49 D CB -0.002 40.797 40.800 -0.002 0.000 0.955 49 D HN 0.308 nan 8.370 nan 0.000 0.465 50 A N 0.555 123.378 122.820 0.005 0.000 1.898 50 A HA -0.180 4.428 4.320 0.480 0.000 0.216 50 A C 2.070 179.686 177.584 0.053 0.000 1.181 50 A CA 1.163 53.210 52.037 0.017 0.000 0.620 50 A CB -0.517 18.480 19.000 -0.005 0.000 0.819 50 A HN 0.179 nan 8.150 nan 0.000 0.442 51 Q N -0.978 118.850 119.800 0.047 0.000 2.224 51 Q HA -0.080 4.548 4.340 0.480 0.000 0.203 51 Q C 1.606 177.679 176.000 0.121 0.000 0.970 51 Q CA 0.987 56.855 55.803 0.108 0.000 0.865 51 Q CB -0.200 28.571 28.738 0.054 0.000 0.922 51 Q HN 0.652 nan 8.270 nan 0.000 0.445 52 G N 0.797 109.621 108.800 0.039 0.000 3.371 52 G HA2 0.063 4.311 3.960 0.480 0.000 0.248 52 G HA3 0.063 4.311 3.960 0.480 0.000 0.248 52 G C 0.235 175.123 174.900 -0.020 0.000 1.161 52 G CA -0.064 45.032 45.100 -0.006 0.000 0.796 52 G HN 0.234 nan 8.290 nan 0.000 0.539 53 S N -0.596 115.106 115.700 0.003 0.000 2.669 53 S HA 0.270 5.027 4.470 0.480 0.000 0.270 53 S C 1.574 176.153 174.600 -0.036 0.000 1.225 53 S CA 0.042 58.239 58.200 -0.005 0.000 0.991 53 S CB 1.556 64.769 63.200 0.020 0.000 0.987 53 S HN 0.577 nan 8.310 nan 0.000 0.552 54 V N -0.362 119.536 119.914 -0.028 0.000 3.383 54 V HA 0.055 4.462 4.120 0.480 0.000 0.272 54 V C 1.631 177.702 176.094 -0.039 0.000 1.181 54 V CA 1.004 63.283 62.300 -0.036 0.000 1.171 54 V CB -1.430 30.379 31.823 -0.023 0.000 0.800 54 V HN 0.809 nan 8.190 nan 0.000 0.515 55 L N 0.597 121.813 121.223 -0.012 0.000 2.450 55 L HA -0.102 4.526 4.340 0.480 0.000 0.224 55 L C 2.707 179.593 176.870 0.027 0.000 1.149 55 L CA 1.739 56.593 54.840 0.025 0.000 0.816 55 L CB -0.628 41.485 42.059 0.090 0.000 0.932 55 L HN 0.504 nan 8.230 nan 0.000 0.449 56 T N -0.487 113.991 114.554 -0.126 0.000 2.962 56 T HA -0.071 4.567 4.350 0.480 0.000 0.270 56 T C 1.152 175.797 174.700 -0.091 0.000 1.088 56 T CA 0.754 62.685 62.100 -0.282 0.000 1.127 56 T CB -0.183 68.344 68.868 -0.568 0.000 0.883 56 T HN 0.262 nan 8.240 nan 0.000 0.493 57 N N 2.481 121.141 118.700 -0.067 0.000 3.091 57 N HA 0.234 5.262 4.740 0.480 0.000 0.301 57 N C -0.556 174.913 175.510 -0.068 0.000 1.325 57 N CA 0.182 53.208 53.050 -0.039 0.000 1.143 57 N CB 0.334 38.811 38.487 -0.016 0.000 1.450 57 N HN 0.512 nan 8.380 nan 0.000 0.542 58 K N -0.133 120.220 120.400 -0.078 0.000 2.546 58 K HA 0.154 4.761 4.320 0.480 0.000 0.264 58 K C -1.026 175.522 176.600 -0.087 0.000 0.937 58 K CA -0.503 55.652 56.287 -0.221 0.000 0.833 58 K CB 1.292 33.541 32.500 -0.418 0.000 1.378 58 K HN -0.025 nan 8.250 nan 0.000 0.432 59 Y N 0.034 120.364 120.300 0.050 0.000 3.234 59 Y HA -0.272 4.565 4.550 0.479 0.000 0.207 59 Y C 0.800 176.727 175.900 0.044 0.000 1.316 59 Y CA 0.694 58.824 58.100 0.049 0.000 1.309 59 Y CB -2.474 36.020 38.460 0.058 0.000 1.408 59 Y HN 0.726 nan 8.280 nan 0.000 0.544 60 A N -0.239 122.671 122.820 0.150 0.000 2.070 60 A HA 0.095 4.702 4.320 0.480 0.000 0.220 60 A C 1.903 179.540 177.584 0.088 0.000 1.159 60 A CA 1.864 53.960 52.037 0.098 0.000 0.656 60 A CB -0.364 18.673 19.000 0.061 0.000 0.800 60 A HN 0.750 nan 8.150 nan 0.000 0.453 61 E N -0.910 119.352 120.200 0.105 0.000 2.481 61 E HA 0.429 5.067 4.350 0.480 0.000 0.198 61 E C 1.171 177.808 176.600 0.061 0.000 1.027 61 E CA 0.992 57.435 56.400 0.072 0.000 0.900 61 E CB -1.095 28.648 29.700 0.072 0.000 0.993 61 E HN 2.090 nan 8.360 nan 0.000 0.482 76 D N 0.242 120.693 120.400 0.085 0.000 2.443 76 D HA 0.128 5.055 4.640 0.480 0.000 0.239 76 D C 1.134 177.479 176.300 0.075 0.000 1.136 76 D CA 0.660 54.724 54.000 0.107 0.000 0.879 76 D CB 1.410 42.309 40.800 0.165 0.000 1.195 76 D HN 0.603 nan 8.370 nan 0.000 0.443 77 E N 2.036 122.273 120.200 0.063 0.000 2.058 77 E HA -0.224 4.414 4.350 0.480 0.000 0.194 77 E C 1.867 178.492 176.600 0.042 0.000 0.997 77 E CA 1.763 58.189 56.400 0.043 0.000 0.801 77 E CB 0.116 29.836 29.700 0.033 0.000 0.746 77 E HN 0.443 nan 8.360 nan 0.000 0.450 78 V N -1.083 118.860 119.914 0.048 0.000 2.515 78 V HA -0.158 4.249 4.120 0.480 0.000 0.250 78 V C 2.193 178.317 176.094 0.049 0.000 1.058 78 V CA 2.161 64.486 62.300 0.042 0.000 1.064 78 V CB -0.570 31.277 31.823 0.039 0.000 0.675 78 V HN 0.283 nan 8.190 nan 0.000 0.461 79 E N 1.015 121.250 120.200 0.060 0.000 2.107 79 E HA -0.079 4.559 4.350 0.480 0.000 0.191 79 E C 2.219 178.851 176.600 0.053 0.000 0.982 79 E CA 1.159 57.596 56.400 0.061 0.000 0.809 79 E CB -0.258 29.483 29.700 0.068 0.000 0.756 79 E HN 0.677 nan 8.360 nan 0.000 0.459 80 A N 1.032 123.879 122.820 0.044 0.000 1.933 80 A HA -0.127 4.480 4.320 0.480 0.000 0.218 80 A C 2.152 179.750 177.584 0.023 0.000 1.175 80 A CA 0.898 52.953 52.037 0.030 0.000 0.628 80 A CB -0.541 18.475 19.000 0.026 0.000 0.814 80 A HN 0.292 nan 8.150 nan 0.000 0.444 81 L N -0.893 120.349 121.223 0.031 0.000 2.056 81 L HA -0.177 4.451 4.340 0.480 0.000 0.207 81 L C 3.124 180.024 176.870 0.049 0.000 1.078 81 L CA 1.042 55.900 54.840 0.029 0.000 0.749 81 L CB -0.506 41.570 42.059 0.029 0.000 0.901 81 L HN 0.436 nan 8.230 nan 0.000 0.433 82 A N 0.262 123.132 122.820 0.083 0.000 1.877 82 A HA -0.201 4.407 4.320 0.480 0.000 0.216 82 A C 2.200 179.820 177.584 0.059 0.000 1.186 82 A CA 1.623 53.772 52.037 0.186 0.000 0.620 82 A CB -0.694 18.430 19.000 0.207 0.000 0.822 82 A HN 0.345 nan 8.150 nan 0.000 0.443 83 I N -0.600 119.978 120.570 0.013 0.000 2.179 83 I HA -0.240 4.218 4.170 0.480 0.000 0.242 83 I C 2.674 178.737 176.117 -0.091 0.000 1.088 83 I CA 1.669 62.939 61.300 -0.049 0.000 1.357 83 I CB -0.298 37.698 38.000 -0.007 0.000 1.051 83 I HN 0.432 nan 8.210 nan 0.000 0.409 84 E N 1.542 121.709 120.200 -0.054 0.000 2.085 84 E HA -0.241 4.396 4.350 0.480 0.000 0.194 84 E C 2.315 178.858 176.600 -0.095 0.000 0.994 84 E CA 1.575 57.938 56.400 -0.062 0.000 0.801 84 E CB 0.011 29.690 29.700 -0.035 0.000 0.743 84 E HN 0.437 nan 8.360 nan 0.000 0.453 85 R N -0.114 120.329 120.500 -0.096 0.000 2.062 85 R HA -0.045 4.582 4.340 0.480 0.000 0.229 85 R C 2.532 178.670 176.300 -0.270 0.000 1.128 85 R CA 1.145 57.176 56.100 -0.116 0.000 0.960 85 R CB -0.400 29.898 30.300 -0.003 0.000 0.855 85 R HN 0.077 nan 8.270 nan 0.000 0.432 86 V N 1.389 120.996 119.914 -0.512 0.000 2.548 86 V HA -0.198 4.210 4.120 0.480 0.000 0.249 86 V C 1.696 177.625 176.094 -0.275 0.000 1.055 86 V CA 1.676 63.517 62.300 -0.766 0.000 1.065 86 V CB -0.166 30.747 31.823 -1.517 0.000 0.681 86 V HN 0.245 nan 8.190 nan 0.000 0.462 87 K N -0.270 120.007 120.400 -0.206 0.000 2.026 87 K HA -0.211 4.396 4.320 0.480 0.000 0.208 87 K C 2.369 178.922 176.600 -0.078 0.000 1.048 87 K CA 1.919 58.146 56.287 -0.100 0.000 0.929 87 K CB -0.274 32.163 32.500 -0.105 0.000 0.713 87 K HN 0.342 nan 8.250 nan 0.000 0.439 88 R N 0.809 121.243 120.500 -0.110 0.000 2.092 88 R HA -0.109 4.519 4.340 0.480 0.000 0.231 88 R C 2.220 178.442 176.300 -0.129 0.000 1.119 88 R CA 0.874 56.915 56.100 -0.099 0.000 0.970 88 R CB -0.175 30.069 30.300 -0.094 0.000 0.864 88 R HN 0.081 nan 8.270 nan 0.000 0.440 89 L N -0.460 120.642 121.223 -0.203 0.000 2.093 89 L HA -0.009 4.619 4.340 0.480 0.000 0.208 89 L C 0.848 177.424 176.870 -0.490 0.000 1.085 89 L CA 1.793 56.407 54.840 -0.377 0.000 0.755 89 L CB -0.073 41.672 42.059 -0.523 0.000 0.904 89 L HN 0.143 nan 8.230 nan 0.000 0.435 90 F N -0.510 119.388 119.950 -0.087 0.000 2.661 90 F HA 0.290 5.097 4.527 0.467 0.000 0.306 90 F C 0.782 176.563 175.800 -0.032 0.000 1.094 90 F CA -0.477 57.505 58.000 -0.031 0.000 1.254 90 F CB -0.671 38.324 39.000 -0.009 0.000 1.040 90 F HN 0.061 nan 8.300 nan 0.000 0.562 91 N N 0.652 119.389 118.700 0.061 0.000 2.725 91 N HA -0.186 4.842 4.740 0.480 0.000 0.251 91 N C -0.312 175.214 175.510 0.027 0.000 1.031 91 N CA 0.307 53.370 53.050 0.022 0.000 0.720 91 N CB -0.696 37.802 38.487 0.018 0.000 0.930 91 N HN 0.296 nan 8.380 nan 0.000 0.543 92 A N -0.652 122.186 122.820 0.030 0.000 2.312 92 A HA 0.724 5.332 4.320 0.480 0.000 0.326 92 A C 1.428 178.971 177.584 -0.069 0.000 1.172 92 A CA -0.024 52.018 52.037 0.008 0.000 0.821 92 A CB 1.127 20.151 19.000 0.041 0.000 1.166 92 A HN 0.299 nan 8.150 nan 0.000 0.493 93 G N 0.357 109.096 108.800 -0.102 0.000 2.511 93 G HA2 0.218 4.466 3.960 0.480 0.000 0.217 93 G HA3 0.218 4.466 3.960 0.480 0.000 0.217 93 G C 0.535 174.997 174.900 -0.729 0.000 1.133 93 G CA 0.518 45.410 45.100 -0.346 0.000 0.792 93 G HN 0.789 nan 8.290 nan 0.000 0.539 94 H N -1.123 117.944 119.070 -0.005 0.000 2.996 94 H HA 0.634 5.477 4.556 0.478 0.000 0.368 94 H C -0.982 174.347 175.328 0.002 0.000 1.185 94 H CA -0.364 55.683 56.048 -0.003 0.000 1.160 94 H CB 1.992 31.756 29.762 0.002 0.000 1.820 94 H HN 0.197 nan 8.280 nan 0.000 0.547 95 A N 2.384 125.272 122.820 0.114 0.000 2.549 95 A HA 0.394 5.002 4.320 0.480 0.000 0.297 95 A C -1.099 176.538 177.584 0.088 0.000 1.061 95 A CA -0.817 51.267 52.037 0.078 0.000 0.690 95 A CB 2.113 21.107 19.000 -0.010 0.000 1.287 95 A HN 0.622 nan 8.150 nan 0.000 0.402 96 N N 1.295 120.063 118.700 0.113 0.000 2.399 96 N HA 0.396 5.423 4.740 0.480 0.000 0.284 96 N C -0.280 175.329 175.510 0.164 0.000 1.025 96 N CA -0.017 53.102 53.050 0.116 0.000 0.885 96 N CB 2.075 40.624 38.487 0.103 0.000 1.339 96 N HN 0.950 nan 8.380 nan 0.000 0.487 97 V N 1.290 121.290 119.914 0.142 0.000 3.176 97 V HA 0.285 4.693 4.120 0.480 0.000 0.332 97 V C 1.164 177.325 176.094 0.112 0.000 1.414 97 V CA 0.112 62.521 62.300 0.182 0.000 1.133 97 V CB 0.145 32.072 31.823 0.174 0.000 1.088 97 V HN 0.531 nan 8.190 nan 0.000 0.473 98 Q N 0.785 120.637 119.800 0.086 0.000 2.212 98 Q HA 0.183 4.810 4.340 0.480 0.000 0.199 98 Q C -1.437 174.545 176.000 -0.030 0.000 0.950 98 Q CA 0.106 55.922 55.803 0.022 0.000 0.863 98 Q CB -0.950 27.829 28.738 0.068 0.000 0.944 98 Q HN 0.546 nan 8.270 nan 0.000 0.465 99 P HA -0.104 nan 4.420 nan 0.000 0.264 99 P C -0.578 176.722 177.300 0.001 0.000 1.183 99 P CA 0.789 63.929 63.100 0.068 0.000 0.763 99 P CB 0.510 32.258 31.700 0.080 0.000 0.807 100 H N -0.582 118.500 119.070 0.019 0.000 2.548 100 H HA 0.132 4.976 4.556 0.478 0.000 0.268 100 H C 0.812 176.139 175.328 -0.001 0.000 0.975 100 H CA 0.738 56.786 56.048 -0.000 0.000 1.195 100 H CB 0.269 30.022 29.762 -0.015 0.000 1.397 100 H HN 0.426 nan 8.280 nan 0.000 0.572 101 S N -2.787 112.981 115.700 0.114 0.000 2.611 101 S HA 0.388 5.146 4.470 0.480 0.000 0.268 101 S C 1.301 175.939 174.600 0.064 0.000 1.156 101 S CA -0.470 57.777 58.200 0.078 0.000 0.817 101 S CB 1.095 64.335 63.200 0.067 0.000 1.122 101 S HN 0.098 nan 8.310 nan 0.000 0.466 102 G N 0.559 109.396 108.800 0.061 0.000 2.408 102 G HA2 0.158 4.406 3.960 0.480 0.000 0.217 102 G HA3 0.158 4.406 3.960 0.480 0.000 0.217 102 G C 1.434 176.349 174.900 0.025 0.000 1.150 102 G CA 0.948 46.055 45.100 0.013 0.000 0.776 102 G HN 1.313 nan 8.290 nan 0.000 0.542 103 A N 0.176 123.026 122.820 0.050 0.000 1.930 103 A HA 0.001 4.608 4.320 0.480 0.000 0.217 103 A C 2.281 179.901 177.584 0.060 0.000 1.175 103 A CA 1.809 53.887 52.037 0.069 0.000 0.627 103 A CB -0.316 18.727 19.000 0.070 0.000 0.815 103 A HN 0.417 nan 8.150 nan 0.000 0.443 104 Q N -0.749 119.085 119.800 0.056 0.000 2.167 104 Q HA -0.003 4.625 4.340 0.480 0.000 0.202 104 Q C 2.337 178.368 176.000 0.052 0.000 0.970 104 Q CA 1.254 57.091 55.803 0.058 0.000 0.855 104 Q CB -0.308 28.477 28.738 0.078 0.000 0.911 104 Q HN 0.690 nan 8.270 nan 0.000 0.438 105 A N 0.975 123.818 122.820 0.038 0.000 1.873 105 A HA -0.190 4.417 4.320 0.480 0.000 0.215 105 A C 1.718 179.309 177.584 0.011 0.000 1.186 105 A CA 1.500 53.546 52.037 0.015 0.000 0.616 105 A CB -0.460 18.520 19.000 -0.033 0.000 0.823 105 A HN 0.287 nan 8.150 nan 0.000 0.442 106 N N 0.375 119.086 118.700 0.019 0.000 2.166 106 N HA -0.100 4.928 4.740 0.480 0.000 0.186 106 N C 1.783 177.317 175.510 0.041 0.000 1.019 106 N CA 1.495 54.563 53.050 0.029 0.000 0.856 106 N CB -0.787 37.741 38.487 0.070 0.000 0.993 106 N HN 0.469 nan 8.380 nan 0.000 0.426 107 G N 0.171 109.004 108.800 0.056 0.000 2.408 107 G HA2 -0.123 4.124 3.960 0.480 0.000 0.217 107 G HA3 -0.123 4.124 3.960 0.480 0.000 0.217 107 G C 1.596 176.539 174.900 0.072 0.000 1.150 107 G CA 1.012 46.155 45.100 0.071 0.000 0.776 107 G HN 0.445 nan 8.290 nan 0.000 0.542 108 A N 0.060 122.914 122.820 0.056 0.000 1.929 108 A HA 0.164 4.772 4.320 0.480 0.000 0.216 108 A C 2.538 180.152 177.584 0.050 0.000 1.176 108 A CA 1.602 53.672 52.037 0.055 0.000 0.628 108 A CB -0.444 18.588 19.000 0.054 0.000 0.816 108 A HN 0.231 nan 8.150 nan 0.000 0.444 109 V N -0.398 119.536 119.914 0.033 0.000 2.548 109 V HA -0.232 4.176 4.120 0.480 0.000 0.249 109 V C 2.537 178.640 176.094 0.015 0.000 1.055 109 V CA 1.974 64.282 62.300 0.014 0.000 1.065 109 V CB -0.615 31.203 31.823 -0.009 0.000 0.681 109 V HN 0.566 nan 8.190 nan 0.000 0.462 110 M N -0.890 118.733 119.600 0.038 0.000 2.229 110 M HA -0.088 4.680 4.480 0.480 0.000 0.264 110 M C 1.954 178.357 176.300 0.173 0.000 1.063 110 M CA 1.695 57.023 55.300 0.047 0.000 1.114 110 M CB -0.144 32.526 32.600 0.118 0.000 1.387 110 M HN 0.270 nan 8.290 nan 0.000 0.420 111 L N -1.141 120.184 121.223 0.169 0.000 2.270 111 L HA -0.027 4.601 4.340 0.480 0.000 0.210 111 L C 2.656 179.586 176.870 0.099 0.000 1.104 111 L CA 0.604 55.542 54.840 0.164 0.000 0.804 111 L CB -0.820 41.297 42.059 0.098 0.000 0.937 111 L HN 0.263 nan 8.230 nan 0.000 0.450 112 A N 0.515 123.373 122.820 0.062 0.000 1.855 112 A HA -0.123 4.484 4.320 0.480 0.000 0.215 112 A C 2.100 179.694 177.584 0.017 0.000 1.191 112 A CA 1.340 53.396 52.037 0.031 0.000 0.613 112 A CB -0.448 18.561 19.000 0.016 0.000 0.829 112 A HN 0.363 nan 8.150 nan 0.000 0.442 113 L N -1.714 119.509 121.223 0.000 0.000 2.513 113 L HA 0.304 4.932 4.340 0.480 0.000 0.222 113 L C 0.954 177.795 176.870 -0.047 0.000 1.096 113 L CA 0.306 55.120 54.840 -0.043 0.000 0.857 113 L CB -0.131 41.882 42.059 -0.078 0.000 1.026 113 L HN 0.396 nan 8.230 nan 0.000 0.469 114 A N 0.205 123.023 122.820 -0.003 0.000 2.401 114 A HA 0.726 5.334 4.320 0.480 0.000 0.310 114 A C -0.288 177.440 177.584 0.240 0.000 1.075 114 A CA -0.439 51.603 52.037 0.009 0.000 0.746 114 A CB 1.048 19.833 19.000 -0.359 0.000 1.277 114 A HN 0.018 nan 8.150 nan 0.000 0.425 115 K N 2.454 122.993 120.400 0.231 0.000 2.110 115 K HA 0.789 5.397 4.320 0.480 0.000 0.263 115 K C -2.960 173.818 176.600 0.297 0.000 0.975 115 K CA -2.131 54.282 56.287 0.210 0.000 0.895 115 K CB -0.044 32.517 32.500 0.102 0.000 1.060 115 K HN 0.630 nan 8.250 nan 0.000 0.448 116 P HA 0.135 nan 4.420 nan 0.000 0.264 116 P C 0.899 178.231 177.300 0.053 0.000 1.193 116 P CA 1.671 64.742 63.100 -0.049 0.000 0.763 116 P CB 0.723 32.357 31.700 -0.109 0.000 0.810 117 G N 2.075 110.924 108.800 0.081 0.000 2.234 117 G HA2 -0.189 4.059 3.960 0.480 0.000 0.235 117 G HA3 -0.189 4.059 3.960 0.480 0.000 0.235 117 G C 0.008 174.997 174.900 0.148 0.000 0.997 117 G CA -0.219 44.935 45.100 0.091 0.000 0.623 117 G HN 0.502 nan 8.290 nan 0.000 0.514 118 D N 1.474 122.014 120.400 0.232 0.000 2.449 118 D HA 0.445 5.373 4.640 0.480 0.000 0.236 118 D C 0.736 177.112 176.300 0.127 0.000 1.149 118 D CA 0.846 54.941 54.000 0.157 0.000 0.878 118 D CB 0.691 41.556 40.800 0.110 0.000 1.198 118 D HN 0.113 nan 8.370 nan 0.000 0.446 119 T N 1.248 115.827 114.554 0.042 0.000 2.780 119 T HA 0.404 5.042 4.350 0.480 0.000 0.294 119 T C -0.116 174.540 174.700 -0.073 0.000 0.949 119 T CA -0.538 61.566 62.100 0.008 0.000 1.074 119 T CB 0.765 69.651 68.868 0.031 0.000 0.910 119 T HN -0.028 nan 8.240 nan 0.000 0.501 120 V N 4.719 124.565 119.914 -0.114 0.000 2.540 120 V HA 0.508 4.915 4.120 0.480 0.000 0.302 120 V C -0.616 175.414 176.094 -0.106 0.000 1.035 120 V CA -0.942 61.250 62.300 -0.180 0.000 0.873 120 V CB 1.767 33.383 31.823 -0.346 0.000 0.992 120 V HN 0.652 nan 8.190 nan 0.000 0.428 121 L N 4.752 125.941 121.223 -0.055 0.000 2.294 121 L HA 0.940 5.568 4.340 0.480 0.000 0.283 121 L C 0.199 177.123 176.870 0.090 0.000 1.015 121 L CA 0.390 55.251 54.840 0.035 0.000 0.831 121 L CB 1.004 43.121 42.059 0.097 0.000 1.217 121 L HN 0.749 nan 8.230 nan 0.000 0.420 122 G N 4.145 112.935 108.800 -0.017 0.000 2.605 122 G HA2 0.466 4.714 3.960 0.480 0.000 0.296 122 G HA3 0.466 4.714 3.960 0.480 0.000 0.296 122 G C -1.270 173.243 174.900 -0.645 0.000 1.304 122 G CA -0.879 44.102 45.100 -0.198 0.000 0.941 122 G HN 0.617 nan 8.290 nan 0.000 0.475 123 M N 1.321 120.424 119.600 -0.829 0.000 2.217 123 M HA 0.506 5.274 4.480 0.480 0.000 0.354 123 M C -0.102 175.941 176.300 -0.429 0.000 1.225 123 M CA -0.012 54.684 55.300 -1.005 0.000 1.137 123 M CB 1.005 33.247 32.600 -0.597 0.000 1.576 123 M HN 0.488 nan 8.290 nan 0.000 0.461 124 S N 4.808 120.283 115.700 -0.376 0.000 2.575 124 S HA 0.628 5.386 4.470 0.480 0.000 0.278 124 S C -0.945 173.557 174.600 -0.164 0.000 1.139 124 S CA -0.882 57.223 58.200 -0.159 0.000 0.954 124 S CB 1.081 64.204 63.200 -0.130 0.000 1.054 124 S HN 0.779 nan 8.310 nan 0.000 0.483 145 N N 1.889 120.710 118.700 0.202 0.000 2.482 145 N HA 0.558 5.586 4.740 0.480 0.000 0.242 145 N C -0.782 174.755 175.510 0.045 0.000 1.100 145 N CA 0.001 53.103 53.050 0.087 0.000 0.946 145 N CB 0.771 39.294 38.487 0.061 0.000 1.227 145 N HN 0.794 nan 8.380 nan 0.000 0.508 146 A N 4.505 127.343 122.820 0.030 0.000 2.302 146 A HA 0.461 5.069 4.320 0.480 0.000 0.295 146 A C -0.262 177.284 177.584 -0.064 0.000 1.235 146 A CA -0.408 51.615 52.037 -0.024 0.000 0.876 146 A CB -0.040 18.949 19.000 -0.019 0.000 1.133 146 A HN 0.693 nan 8.150 nan 0.000 0.533 147 L N 2.248 123.416 121.223 -0.092 0.000 2.333 147 L HA 0.508 5.136 4.340 0.480 0.000 0.269 147 L C 0.038 176.850 176.870 -0.095 0.000 1.010 147 L CA -0.580 54.189 54.840 -0.119 0.000 0.818 147 L CB 1.942 43.886 42.059 -0.192 0.000 1.306 147 L HN 0.758 nan 8.230 nan 0.000 0.430 148 Q N 1.308 121.058 119.800 -0.085 0.000 2.377 148 Q HA 0.502 5.130 4.340 0.480 0.000 0.271 148 Q C -1.662 174.338 176.000 0.001 0.000 1.077 148 Q CA -0.774 54.966 55.803 -0.104 0.000 0.820 148 Q CB 2.882 31.544 28.738 -0.127 0.000 1.347 148 Q HN 0.486 nan 8.270 nan 0.000 0.444 149 Y N -1.457 118.819 120.300 -0.040 0.000 2.524 149 Y HA 0.929 5.768 4.550 0.480 0.000 0.344 149 Y C -0.091 175.789 175.900 -0.034 0.000 1.012 149 Y CA -0.871 57.218 58.100 -0.018 0.000 1.068 149 Y CB 1.409 39.870 38.460 0.003 0.000 1.249 149 Y HN 0.640 nan 8.280 nan 0.000 0.468 150 G N 0.736 109.587 108.800 0.085 0.000 3.247 150 G HA2 0.577 4.825 3.960 0.480 0.000 0.199 150 G HA3 0.577 4.825 3.960 0.480 0.000 0.199 150 G C -0.895 174.044 174.900 0.065 0.000 1.172 150 G CA -0.411 44.678 45.100 -0.017 0.000 0.844 150 G HN 1.149 nan 8.290 nan 0.000 0.619 151 V N -1.434 118.510 119.914 0.049 0.000 3.109 151 V HA 0.749 5.157 4.120 0.480 0.000 0.317 151 V C 0.645 176.881 176.094 0.237 0.000 1.074 151 V CA -0.346 62.021 62.300 0.112 0.000 1.033 151 V CB 1.294 33.203 31.823 0.143 0.000 1.111 151 V HN 0.830 nan 8.190 nan 0.000 0.458 152 S N 0.744 116.545 115.700 0.170 0.000 2.549 152 S HA 0.291 5.048 4.470 0.480 0.000 0.279 152 S C 1.065 175.765 174.600 0.166 0.000 1.321 152 S CA -0.253 58.029 58.200 0.137 0.000 1.054 152 S CB 0.394 63.632 63.200 0.063 0.000 0.899 152 S HN 0.790 nan 8.310 nan 0.000 0.497 153 R N 2.227 122.729 120.500 0.004 0.000 2.237 153 R HA -0.058 4.570 4.340 0.480 0.000 0.219 153 R C 1.189 177.446 176.300 -0.072 0.000 1.080 153 R CA 1.165 57.134 56.100 -0.218 0.000 0.995 153 R CB -0.072 29.915 30.300 -0.523 0.000 0.875 153 R HN 0.684 nan 8.270 nan 0.000 0.462 154 D N -0.368 120.020 120.400 -0.020 0.000 2.232 154 D HA -0.084 4.843 4.640 0.480 0.000 0.220 154 D C 1.804 178.118 176.300 0.024 0.000 0.982 154 D CA 1.843 55.838 54.000 -0.008 0.000 0.892 154 D CB 0.036 40.832 40.800 -0.007 0.000 1.040 154 D HN 0.160 nan 8.370 nan 0.000 0.463 155 T N -2.969 111.612 114.554 0.044 0.000 3.037 155 T HA 0.140 4.777 4.350 0.480 0.000 0.251 155 T C 1.278 176.025 174.700 0.080 0.000 1.079 155 T CA 0.681 62.813 62.100 0.052 0.000 1.067 155 T CB 0.235 69.132 68.868 0.049 0.000 0.948 155 T HN 0.072 nan 8.240 nan 0.000 0.496 156 M N -0.340 119.330 119.600 0.118 0.000 2.943 156 M HA -0.088 4.680 4.480 0.480 0.000 0.198 156 M C -0.838 175.563 176.300 0.168 0.000 0.606 156 M CA 0.271 55.665 55.300 0.156 0.000 0.744 156 M CB -2.052 30.617 32.600 0.116 0.000 2.671 156 M HN 0.467 nan 8.290 nan 0.000 0.342 157 L N -0.676 120.639 121.223 0.153 0.000 2.303 157 L HA 0.612 5.240 4.340 0.480 0.000 0.266 157 L C 0.609 177.538 176.870 0.099 0.000 1.011 157 L CA -1.362 53.596 54.840 0.197 0.000 0.818 157 L CB 1.351 43.502 42.059 0.152 0.000 1.326 157 L HN 0.035 nan 8.230 nan 0.000 0.435 158 I N 1.506 122.089 120.570 0.022 0.000 2.752 158 I HA -0.092 4.366 4.170 0.480 0.000 0.289 158 I C 0.019 175.948 176.117 -0.312 0.000 1.197 158 I CA 0.658 61.806 61.300 -0.255 0.000 1.432 158 I CB 0.134 37.802 38.000 -0.554 0.000 1.359 158 I HN 0.519 nan 8.210 nan 0.000 0.571 159 D N 6.673 126.913 120.400 -0.266 0.000 2.427 159 D HA 0.115 5.043 4.640 0.480 0.000 0.226 159 D C 0.392 176.531 176.300 -0.268 0.000 1.076 159 D CA -0.331 53.562 54.000 -0.179 0.000 0.849 159 D CB 0.704 41.468 40.800 -0.059 0.000 1.052 159 D HN 0.345 nan 8.370 nan 0.000 0.515 160 Y N 1.649 121.860 120.300 -0.149 0.000 2.352 160 Y HA -0.101 4.735 4.550 0.476 0.000 0.292 160 Y C 1.917 177.716 175.900 -0.168 0.000 1.136 160 Y CA 0.659 58.615 58.100 -0.240 0.000 1.227 160 Y CB 0.299 38.581 38.460 -0.297 0.000 0.991 160 Y HN 0.386 nan 8.280 nan 0.000 0.545 161 D N -0.282 120.128 120.400 0.016 0.000 2.149 161 D HA -0.183 4.744 4.640 0.480 0.000 0.201 161 D C 1.996 178.284 176.300 -0.021 0.000 0.972 161 D CA 0.981 54.979 54.000 -0.003 0.000 0.835 161 D CB -0.284 40.517 40.800 0.002 0.000 0.966 161 D HN 0.447 nan 8.370 nan 0.000 0.476 162 Q N 0.788 120.567 119.800 -0.035 0.000 2.119 162 Q HA -0.109 4.519 4.340 0.480 0.000 0.201 162 Q C 2.091 178.072 176.000 -0.032 0.000 0.972 162 Q CA 0.974 56.764 55.803 -0.022 0.000 0.847 162 Q CB 0.233 28.963 28.738 -0.013 0.000 0.903 162 Q HN 0.049 nan 8.270 nan 0.000 0.433 163 V N 1.040 120.893 119.914 -0.102 0.000 2.427 163 V HA -0.231 4.177 4.120 0.480 0.000 0.248 163 V C 2.198 178.242 176.094 -0.083 0.000 1.051 163 V CA 2.137 64.339 62.300 -0.162 0.000 1.048 163 V CB -0.587 31.002 31.823 -0.390 0.000 0.666 163 V HN 0.480 nan 8.190 nan 0.000 0.456 164 E N 0.500 120.666 120.200 -0.056 0.000 2.106 164 E HA -0.195 4.443 4.350 0.480 0.000 0.192 164 E C 2.194 178.793 176.600 -0.002 0.000 0.984 164 E CA 1.292 57.680 56.400 -0.020 0.000 0.806 164 E CB -0.242 29.449 29.700 -0.015 0.000 0.750 164 E HN 0.553 nan 8.360 nan 0.000 0.458 165 A N 0.888 123.707 122.820 -0.001 0.000 1.933 165 A HA -0.123 4.484 4.320 0.480 0.000 0.218 165 A C 2.174 179.774 177.584 0.028 0.000 1.175 165 A CA 0.992 53.032 52.037 0.006 0.000 0.628 165 A CB -0.572 18.431 19.000 0.005 0.000 0.814 165 A HN 0.331 nan 8.150 nan 0.000 0.444 166 L N -0.907 120.354 121.223 0.062 0.000 2.056 166 L HA -0.185 4.442 4.340 0.480 0.000 0.207 166 L C 3.097 180.073 176.870 0.176 0.000 1.078 166 L CA 1.027 55.966 54.840 0.165 0.000 0.749 166 L CB -0.477 41.682 42.059 0.167 0.000 0.901 166 L HN 0.447 nan 8.230 nan 0.000 0.433 167 A N -0.902 121.972 122.820 0.089 0.000 1.898 167 A HA -0.203 4.405 4.320 0.480 0.000 0.216 167 A C 2.224 179.841 177.584 0.055 0.000 1.181 167 A CA 1.187 53.270 52.037 0.077 0.000 0.620 167 A CB -0.335 18.692 19.000 0.046 0.000 0.819 167 A HN 0.377 nan 8.150 nan 0.000 0.442 168 Q N -0.747 119.068 119.800 0.025 0.000 2.167 168 Q HA -0.209 4.419 4.340 0.480 0.000 0.202 168 Q C 2.138 178.119 176.000 -0.032 0.000 0.970 168 Q CA 1.810 57.613 55.803 -0.001 0.000 0.855 168 Q CB -0.260 28.473 28.738 -0.008 0.000 0.911 168 Q HN 0.929 nan 8.270 nan 0.000 0.438 169 Q N -0.712 119.045 119.800 -0.071 0.000 2.163 169 Q HA -0.109 4.519 4.340 0.480 0.000 0.198 169 Q C 1.273 177.105 176.000 -0.280 0.000 0.954 169 Q CA 0.838 56.510 55.803 -0.218 0.000 0.851 169 Q CB 0.286 28.803 28.738 -0.368 0.000 0.928 169 Q HN 0.444 nan 8.270 nan 0.000 0.459 170 H N -0.190 118.888 119.070 0.014 0.000 2.648 170 H HA 0.163 5.007 4.556 0.481 0.000 0.265 170 H C -0.106 175.229 175.328 0.012 0.000 0.961 170 H CA 0.231 56.288 56.048 0.015 0.000 1.185 170 H CB 0.831 30.605 29.762 0.021 0.000 1.449 170 H HN 0.062 nan 8.280 nan 0.000 0.523 171 K N 1.198 121.656 120.400 0.097 0.000 3.689 171 K HA -0.112 4.496 4.320 0.480 0.000 0.276 171 K C -2.606 174.027 176.600 0.056 0.000 0.932 171 K CA 0.048 56.370 56.287 0.057 0.000 0.758 171 K CB -1.554 30.967 32.500 0.034 0.000 1.500 171 K HN 0.460 nan 8.250 nan 0.000 0.448 172 P HA 0.069 nan 4.420 nan 0.000 0.272 172 P C 0.788 178.084 177.300 -0.006 0.000 1.223 172 P CA -0.121 62.991 63.100 0.019 0.000 0.784 172 P CB 0.947 32.656 31.700 0.016 0.000 0.923 173 S N 1.231 116.908 115.700 -0.038 0.000 2.503 173 S HA 0.134 4.892 4.470 0.480 0.000 0.217 173 S C 0.491 175.041 174.600 -0.084 0.000 0.999 173 S CA 0.049 58.217 58.200 -0.053 0.000 0.914 173 S CB -0.316 62.852 63.200 -0.053 0.000 0.782 173 S HN 0.389 nan 8.310 nan 0.000 0.520 174 L N 0.928 122.089 121.223 -0.103 0.000 2.505 174 L HA 0.627 5.255 4.340 0.480 0.000 0.266 174 L C -1.703 175.119 176.870 -0.079 0.000 0.954 174 L CA -0.753 54.016 54.840 -0.118 0.000 0.852 174 L CB 1.891 43.824 42.059 -0.211 0.000 1.282 174 L HN 0.192 nan 8.230 nan 0.000 0.403 175 I N 5.793 126.347 120.570 -0.027 0.000 2.404 175 I HA 0.474 4.932 4.170 0.480 0.000 0.293 175 I C -0.596 175.509 176.117 -0.019 0.000 0.992 175 I CA -0.591 60.717 61.300 0.013 0.000 1.149 175 I CB 1.774 39.818 38.000 0.074 0.000 1.315 175 I HN 0.487 nan 8.210 nan 0.000 0.446 176 I N 5.378 125.931 120.570 -0.027 0.000 2.378 176 I HA 0.620 5.077 4.170 0.480 0.000 0.291 176 I C 0.075 176.139 176.117 -0.088 0.000 0.992 176 I CA -0.403 60.848 61.300 -0.081 0.000 1.154 176 I CB 1.805 39.717 38.000 -0.147 0.000 1.315 176 I HN 0.593 nan 8.210 nan 0.000 0.448 177 A N 4.241 126.950 122.820 -0.184 0.000 2.354 177 A HA 0.962 5.570 4.320 0.480 0.000 0.321 177 A C 0.372 177.948 177.584 -0.013 0.000 1.125 177 A CA 0.119 51.973 52.037 -0.304 0.000 0.799 177 A CB 1.250 19.744 19.000 -0.843 0.000 1.293 177 A HN 1.089 nan 8.150 nan 0.000 0.452 178 G N -0.174 108.679 108.800 0.089 0.000 2.498 178 G HA2 0.075 4.323 3.960 0.480 0.000 0.251 178 G HA3 0.075 4.323 3.960 0.480 0.000 0.251 178 G C 0.768 175.815 174.900 0.246 0.000 1.170 178 G CA 1.049 46.267 45.100 0.198 0.000 0.944 178 G HN 2.487 nan 8.290 nan 0.000 0.567 179 F N -0.098 119.904 119.950 0.086 0.000 2.568 179 F HA -0.283 4.556 4.527 0.519 0.000 0.650 179 F C 1.207 177.085 175.800 0.129 0.000 0.492 179 F CA 2.811 60.871 58.000 0.100 0.000 0.801 179 F CB -1.485 37.508 39.000 -0.011 0.000 1.661 179 F HN 1.319 nan 8.300 nan 0.000 0.261 180 S N 0.677 116.417 115.700 0.066 0.000 2.610 180 S HA 0.728 5.486 4.470 0.480 0.000 0.273 180 S C 0.381 174.739 174.600 -0.403 0.000 1.274 180 S CA -0.209 57.885 58.200 -0.176 0.000 1.023 180 S CB 1.499 64.681 63.200 -0.030 0.000 0.962 180 S HN 0.766 nan 8.310 nan 0.000 0.523 181 A N 2.691 125.146 122.820 -0.607 0.000 3.037 181 A HA 0.265 4.873 4.320 0.480 0.000 0.272 181 A C -0.562 176.924 177.584 -0.164 0.000 1.723 181 A CA -0.107 51.603 52.037 -0.545 0.000 1.413 181 A CB -0.920 17.780 19.000 -0.500 0.000 1.112 181 A HN 0.678 nan 8.150 nan 0.000 0.606 182 Y N 3.459 123.645 120.300 -0.189 0.000 2.326 182 Y HA 0.468 5.298 4.550 0.467 0.000 0.337 182 Y C -1.880 173.980 175.900 -0.067 0.000 1.023 182 Y CA -2.297 55.748 58.100 -0.092 0.000 1.143 182 Y CB 1.663 40.110 38.460 -0.022 0.000 1.183 182 Y HN 0.394 nan 8.280 nan 0.000 0.485 183 P HA 0.140 nan 4.420 nan 0.000 0.257 183 P C -0.448 176.617 177.300 -0.392 0.000 1.325 183 P CA 0.477 63.363 63.100 -0.357 0.000 0.850 183 P CB 0.485 32.014 31.700 -0.285 0.000 1.324 184 R N 0.237 120.332 120.500 -0.674 0.000 2.912 184 R HA 0.436 5.064 4.340 0.480 0.000 0.262 184 R C 0.290 176.610 176.300 0.032 0.000 1.057 184 R CA -1.169 54.724 56.100 -0.344 0.000 0.981 184 R CB 1.040 31.107 30.300 -0.388 0.000 1.201 184 R HN -0.056 nan 8.270 nan 0.000 0.484 185 K N 0.999 121.484 120.400 0.140 0.000 2.469 185 K HA 0.146 4.754 4.320 0.480 0.000 0.274 185 K C -0.157 176.648 176.600 0.342 0.000 0.983 185 K CA 0.309 56.750 56.287 0.257 0.000 0.974 185 K CB 0.301 32.817 32.500 0.026 0.000 0.913 185 K HN 0.264 nan 8.250 nan 0.000 0.493 186 L N 2.083 123.499 121.223 0.320 0.000 2.313 186 L HA 0.175 4.803 4.340 0.480 0.000 0.283 186 L C -0.197 176.499 176.870 -0.291 0.000 1.013 186 L CA -0.755 54.137 54.840 0.088 0.000 0.816 186 L CB 1.469 43.484 42.059 -0.074 0.000 1.236 186 L HN 0.582 nan 8.230 nan 0.000 0.419 187 D N 2.847 123.185 120.400 -0.104 0.000 2.483 187 D HA 0.127 5.055 4.640 0.480 0.000 0.220 187 D C 0.752 176.939 176.300 -0.187 0.000 1.173 187 D CA -0.018 53.783 54.000 -0.333 0.000 0.964 187 D CB 0.370 40.772 40.800 -0.663 0.000 1.046 187 D HN 0.315 nan 8.370 nan 0.000 0.517 188 F N 1.631 121.625 119.950 0.073 0.000 2.293 188 F HA -0.084 4.721 4.527 0.464 0.000 0.300 188 F C 2.484 178.177 175.800 -0.177 0.000 1.086 188 F CA 0.560 58.635 58.000 0.125 0.000 1.375 188 F CB 0.073 39.170 39.000 0.163 0.000 1.045 188 F HN 0.438 nan 8.300 nan 0.000 0.516 189 A N 0.332 122.896 122.820 -0.426 0.000 1.930 189 A HA -0.215 4.393 4.320 0.480 0.000 0.217 189 A C 2.090 179.573 177.584 -0.168 0.000 1.175 189 A CA 1.761 53.524 52.037 -0.456 0.000 0.627 189 A CB -0.555 18.192 19.000 -0.422 0.000 0.815 189 A HN 0.268 nan 8.150 nan 0.000 0.443 190 R N -1.209 119.137 120.500 -0.257 0.000 2.093 190 R HA 0.036 4.664 4.340 0.480 0.000 0.224 190 R C 1.535 177.736 176.300 -0.165 0.000 1.101 190 R CA 1.321 57.230 56.100 -0.318 0.000 0.979 190 R CB -0.847 29.026 30.300 -0.712 0.000 0.877 190 R HN 0.401 nan 8.270 nan 0.000 0.441 191 F N 0.473 120.415 119.950 -0.014 0.000 2.171 191 F HA -0.077 4.738 4.527 0.481 0.000 0.300 191 F C 2.367 178.210 175.800 0.072 0.000 1.090 191 F CA 1.630 59.684 58.000 0.091 0.000 1.293 191 F CB -0.378 38.740 39.000 0.198 0.000 1.013 191 F HN 0.040 nan 8.300 nan 0.000 0.486 192 R N 0.859 121.505 120.500 0.244 0.000 2.092 192 R HA -0.019 4.608 4.340 0.480 0.000 0.231 192 R C 2.081 178.449 176.300 0.113 0.000 1.119 192 R CA 1.470 57.672 56.100 0.171 0.000 0.970 192 R CB -0.977 29.415 30.300 0.153 0.000 0.864 192 R HN 0.166 nan 8.270 nan 0.000 0.440 193 A N 0.392 123.250 122.820 0.064 0.000 1.898 193 A HA -0.050 4.558 4.320 0.480 0.000 0.216 193 A C 2.273 179.880 177.584 0.039 0.000 1.181 193 A CA 1.489 53.545 52.037 0.031 0.000 0.620 193 A CB -0.523 18.467 19.000 -0.017 0.000 0.819 193 A HN 0.354 nan 8.150 nan 0.000 0.442 194 I N -0.268 120.330 120.570 0.046 0.000 2.179 194 I HA -0.275 4.183 4.170 0.480 0.000 0.242 194 I C 2.991 179.154 176.117 0.075 0.000 1.088 194 I CA 1.040 62.370 61.300 0.050 0.000 1.357 194 I CB -0.348 37.684 38.000 0.054 0.000 1.051 194 I HN 0.358 nan 8.210 nan 0.000 0.409 195 A N 0.547 123.437 122.820 0.116 0.000 1.883 195 A HA -0.256 4.352 4.320 0.480 0.000 0.217 195 A C 1.952 179.594 177.584 0.096 0.000 1.186 195 A CA 2.156 54.263 52.037 0.117 0.000 0.624 195 A CB -0.653 18.447 19.000 0.166 0.000 0.822 195 A HN 0.346 nan 8.150 nan 0.000 0.444 196 D N 0.056 120.516 120.400 0.099 0.000 2.149 196 D HA -0.136 4.792 4.640 0.480 0.000 0.198 196 D C 2.398 178.730 176.300 0.054 0.000 0.990 196 D CA 1.771 55.820 54.000 0.082 0.000 0.839 196 D CB -0.369 40.474 40.800 0.071 0.000 0.948 196 D HN 0.597 nan 8.370 nan 0.000 0.460 197 S N -0.073 115.654 115.700 0.045 0.000 2.474 197 S HA -0.097 4.661 4.470 0.480 0.000 0.235 197 S C 1.760 176.376 174.600 0.026 0.000 0.997 197 S CA 1.089 59.306 58.200 0.029 0.000 0.949 197 S CB -0.134 63.079 63.200 0.021 0.000 0.766 197 S HN 0.212 nan 8.310 nan 0.000 0.517 198 V N -3.583 116.351 119.914 0.032 0.000 3.346 198 V HA 0.719 5.126 4.120 0.480 0.000 0.309 198 V C 1.154 177.262 176.094 0.024 0.000 1.457 198 V CA 0.035 62.351 62.300 0.026 0.000 1.069 198 V CB -0.608 31.233 31.823 0.029 0.000 0.944 198 V HN 0.740 nan 8.190 nan 0.000 0.449 199 G N 0.551 109.368 108.800 0.029 0.000 2.160 199 G HA2 -0.033 4.214 3.960 0.480 0.000 0.251 199 G HA3 -0.033 4.214 3.960 0.480 0.000 0.251 199 G C 0.333 175.235 174.900 0.004 0.000 1.008 199 G CA 0.420 45.532 45.100 0.020 0.000 0.724 199 G HN 1.755 nan 8.290 nan 0.000 0.514 200 A N -0.304 122.526 122.820 0.016 0.000 2.293 200 A HA 0.736 5.344 4.320 0.480 0.000 0.302 200 A C 0.625 178.198 177.584 -0.018 0.000 1.119 200 A CA -0.416 51.617 52.037 -0.007 0.000 0.823 200 A CB 0.767 19.776 19.000 0.015 0.000 1.097 200 A HN 0.199 nan 8.150 nan 0.000 0.491 201 K N 0.239 120.571 120.400 -0.113 0.000 2.202 201 K HA 0.366 4.974 4.320 0.480 0.000 0.264 201 K C -0.967 175.671 176.600 0.063 0.000 1.010 201 K CA -0.411 55.748 56.287 -0.214 0.000 0.940 201 K CB 1.214 33.510 32.500 -0.339 0.000 0.983 201 K HN 0.495 nan 8.250 nan 0.000 0.475 202 L N 2.921 124.349 121.223 0.342 0.000 2.305 202 L HA 0.437 5.064 4.340 0.480 0.000 0.284 202 L C -0.602 176.345 176.870 0.129 0.000 1.013 202 L CA -0.207 54.757 54.840 0.207 0.000 0.819 202 L CB 1.230 43.415 42.059 0.211 0.000 1.227 202 L HN 0.654 nan 8.230 nan 0.000 0.417 203 M N 5.687 125.300 119.600 0.021 0.000 2.364 203 M HA 0.651 5.419 4.480 0.480 0.000 0.334 203 M C -1.735 174.523 176.300 -0.070 0.000 1.107 203 M CA -0.629 54.654 55.300 -0.028 0.000 0.988 203 M CB 1.691 34.260 32.600 -0.051 0.000 1.673 203 M HN 0.401 nan 8.290 nan 0.000 0.441 204 V N 3.948 123.796 119.914 -0.110 0.000 2.409 204 V HA 0.299 4.707 4.120 0.480 0.000 0.291 204 V C -0.862 175.160 176.094 -0.119 0.000 1.020 204 V CA -0.629 61.583 62.300 -0.146 0.000 0.848 204 V CB 1.649 33.262 31.823 -0.350 0.000 0.990 204 V HN 0.812 nan 8.190 nan 0.000 0.430 205 D N 5.524 125.903 120.400 -0.034 0.000 2.428 205 D HA 0.291 5.218 4.640 0.480 0.000 0.221 205 D C 0.690 176.990 176.300 -0.000 0.000 1.123 205 D CA -0.483 53.509 54.000 -0.013 0.000 0.869 205 D CB 1.289 42.162 40.800 0.122 0.000 1.032 205 D HN 0.600 nan 8.370 nan 0.000 0.506 206 M N 2.110 121.655 119.600 -0.092 0.000 2.493 206 M HA 0.395 5.162 4.480 0.480 0.000 0.244 206 M C 1.279 177.548 176.300 -0.052 0.000 1.182 206 M CA -0.390 54.886 55.300 -0.041 0.000 0.981 206 M CB 0.775 33.319 32.600 -0.092 0.000 1.551 206 M HN 0.170 nan 8.290 nan 0.000 0.476 207 A N 1.070 123.816 122.820 -0.123 0.000 1.927 207 A HA -0.207 4.401 4.320 0.480 0.000 0.220 207 A C 1.895 179.359 177.584 -0.200 0.000 1.185 207 A CA 1.825 53.728 52.037 -0.223 0.000 0.639 207 A CB -1.250 17.541 19.000 -0.348 0.000 0.820 207 A HN 0.753 nan 8.150 nan 0.000 0.451 208 H N -0.874 118.184 119.070 -0.019 0.000 2.547 208 H HA 0.097 4.832 4.556 0.298 0.000 0.272 208 H C 1.357 176.766 175.328 0.135 0.000 0.989 208 H CA 1.483 57.563 56.048 0.053 0.000 1.214 208 H CB 0.077 29.869 29.762 0.051 0.000 1.389 208 H HN 0.769 nan 8.280 nan 0.000 0.577 209 I N -4.183 116.486 120.570 0.164 0.000 4.026 209 I HA 0.424 4.882 4.170 0.480 0.000 0.324 209 I C 1.699 177.884 176.117 0.114 0.000 1.474 209 I CA -0.183 61.188 61.300 0.119 0.000 1.107 209 I CB 0.330 38.391 38.000 0.101 0.000 1.345 209 I HN -0.159 nan 8.210 nan 0.000 0.531 210 A N 2.003 124.902 122.820 0.132 0.000 1.940 210 A HA -0.028 4.580 4.320 0.480 0.000 0.219 210 A C 2.258 180.092 177.584 0.415 0.000 1.176 210 A CA 2.240 54.443 52.037 0.276 0.000 0.631 210 A CB -1.208 17.949 19.000 0.262 0.000 0.814 210 A HN 0.578 nan 8.150 nan 0.000 0.446 211 G N -0.918 108.064 108.800 0.304 0.000 2.422 211 G HA2 -0.015 4.233 3.960 0.480 0.000 0.218 211 G HA3 -0.015 4.233 3.960 0.480 0.000 0.218 211 G C 1.435 176.525 174.900 0.317 0.000 1.140 211 G CA 1.123 46.474 45.100 0.418 0.000 0.775 211 G HN 0.333 nan 8.290 nan 0.000 0.545 212 V N 1.036 121.050 119.914 0.167 0.000 2.379 212 V HA -0.069 4.339 4.120 0.480 0.000 0.245 212 V C 2.720 178.946 176.094 0.220 0.000 1.044 212 V CA 1.194 63.573 62.300 0.130 0.000 1.036 212 V CB -0.309 31.578 31.823 0.108 0.000 0.664 212 V HN 0.369 nan 8.190 nan 0.000 0.453 213 I N 0.711 121.455 120.570 0.290 0.000 2.252 213 I HA -0.187 4.271 4.170 0.480 0.000 0.245 213 I C 2.662 178.930 176.117 0.253 0.000 1.102 213 I CA 1.376 62.889 61.300 0.356 0.000 1.385 213 I CB -0.561 37.718 38.000 0.465 0.000 1.064 213 I HN 0.269 nan 8.210 nan 0.000 0.414 214 A N 0.686 123.629 122.820 0.204 0.000 1.972 214 A HA -0.111 4.497 4.320 0.480 0.000 0.219 214 A C 2.383 179.970 177.584 0.004 0.000 1.169 214 A CA 1.817 53.743 52.037 -0.185 0.000 0.635 214 A CB -0.611 18.273 19.000 -0.194 0.000 0.810 214 A HN 0.440 nan 8.150 nan 0.000 0.446 215 A N -2.091 120.838 122.820 0.183 0.000 2.218 215 A HA 0.420 5.028 4.320 0.480 0.000 0.209 215 A C 1.747 179.389 177.584 0.097 0.000 1.168 215 A CA 1.183 53.322 52.037 0.171 0.000 0.804 215 A CB -0.720 18.359 19.000 0.132 0.000 0.834 215 A HN 1.880 nan 8.150 nan 0.000 0.482 216 G N -1.013 107.850 108.800 0.104 0.000 2.132 216 G HA2 -0.211 4.037 3.960 0.480 0.000 0.228 216 G HA3 -0.211 4.037 3.960 0.480 0.000 0.228 216 G C 0.681 175.644 174.900 0.105 0.000 1.000 216 G CA 0.314 45.472 45.100 0.098 0.000 0.693 216 G HN 0.331 nan 8.290 nan 0.000 0.515 217 R N -0.020 120.557 120.500 0.128 0.000 2.393 217 R HA 0.216 4.844 4.340 0.480 0.000 0.244 217 R C 0.323 176.734 176.300 0.184 0.000 0.920 217 R CA 0.120 56.288 56.100 0.113 0.000 1.076 217 R CB 0.146 30.490 30.300 0.073 0.000 1.119 217 R HN 0.673 nan 8.270 nan 0.000 0.524 218 H N -0.699 118.449 119.070 0.129 0.000 2.974 218 H HA 0.386 5.243 4.556 0.502 0.000 0.366 218 H C -1.165 174.294 175.328 0.217 0.000 1.155 218 H CA -0.739 55.408 56.048 0.164 0.000 1.186 218 H CB 2.206 32.090 29.762 0.204 0.000 1.799 218 H HN 0.052 nan 8.280 nan 0.000 0.541 219 A N 3.375 126.212 122.820 0.028 0.000 2.587 219 A HA -0.049 4.559 4.320 0.480 0.000 0.235 219 A C 0.522 178.483 177.584 0.628 0.000 1.044 219 A CA 0.217 52.422 52.037 0.280 0.000 0.754 219 A CB -0.299 18.800 19.000 0.165 0.000 0.968 219 A HN 0.631 nan 8.150 nan 0.000 0.509 220 N N 2.890 121.862 118.700 0.453 0.000 2.408 220 N HA 0.265 5.292 4.740 0.480 0.000 0.257 220 N C -1.706 173.972 175.510 0.280 0.000 1.064 220 N CA -2.278 50.991 53.050 0.366 0.000 0.952 220 N CB 1.244 39.881 38.487 0.251 0.000 1.093 220 N HN 0.297 nan 8.380 nan 0.000 0.490 221 P HA -0.053 nan 4.420 nan 0.000 0.233 221 P C 1.142 178.354 177.300 -0.148 0.000 1.167 221 P CA 0.386 63.274 63.100 -0.354 0.000 0.770 221 P CB 0.475 31.522 31.700 -1.089 0.000 0.837 222 V N 0.982 120.852 119.914 -0.073 0.000 2.594 222 V HA -0.185 4.222 4.120 0.480 0.000 0.253 222 V C 2.163 178.197 176.094 -0.101 0.000 1.069 222 V CA 1.716 63.978 62.300 -0.064 0.000 1.082 222 V CB -1.298 30.526 31.823 0.001 0.000 0.680 222 V HN 0.216 nan 8.190 nan 0.000 0.469 223 E N -1.202 118.898 120.200 -0.168 0.000 2.482 223 E HA -0.074 4.564 4.350 0.480 0.000 0.196 223 E C 1.541 177.792 176.600 -0.581 0.000 1.047 223 E CA 0.651 56.816 56.400 -0.390 0.000 0.869 223 E CB 0.045 29.417 29.700 -0.546 0.000 0.836 223 E HN 0.738 nan 8.360 nan 0.000 0.520 224 H N -1.428 117.635 119.070 -0.011 0.000 3.207 224 H HA 0.316 5.158 4.556 0.477 0.000 0.237 224 H C 0.509 175.791 175.328 -0.077 0.000 0.959 224 H CA 0.283 56.328 56.048 -0.004 0.000 1.091 224 H CB 0.297 30.129 29.762 0.117 0.000 1.447 224 H HN 0.030 nan 8.280 nan 0.000 0.477 225 A N 0.997 123.819 122.820 0.005 0.000 2.322 225 A HA 0.233 4.841 4.320 0.480 0.000 0.269 225 A C 0.408 177.921 177.584 -0.119 0.000 1.094 225 A CA -0.238 51.767 52.037 -0.053 0.000 0.807 225 A CB 0.439 19.387 19.000 -0.086 0.000 1.047 225 A HN 0.340 nan 8.150 nan 0.000 0.487 226 H N -0.025 119.044 119.070 -0.001 0.000 2.423 226 H HA 0.178 5.021 4.556 0.478 0.000 0.297 226 H C 0.392 175.707 175.328 -0.023 0.000 1.075 226 H CA 2.082 58.126 56.048 -0.008 0.000 1.342 226 H CB 0.177 29.934 29.762 -0.008 0.000 1.395 226 H HN 0.341 nan 8.280 nan 0.000 0.530 227 V N 0.203 120.157 119.914 0.068 0.000 2.969 227 V HA 0.427 4.835 4.120 0.480 0.000 0.304 227 V C -1.559 174.501 176.094 -0.057 0.000 1.192 227 V CA -0.841 61.462 62.300 0.006 0.000 0.962 227 V CB 2.271 34.101 31.823 0.013 0.000 1.045 227 V HN -0.118 nan 8.190 nan 0.000 0.428 228 V N 4.981 124.838 119.914 -0.094 0.000 2.540 228 V HA 0.760 5.168 4.120 0.480 0.000 0.302 228 V C 0.146 176.117 176.094 -0.205 0.000 1.035 228 V CA -0.045 62.153 62.300 -0.169 0.000 0.873 228 V CB 2.188 33.880 31.823 -0.218 0.000 0.992 228 V HN 1.080 nan 8.190 nan 0.000 0.428 229 T N 0.788 115.201 114.554 -0.235 0.000 2.932 229 T HA 0.868 5.505 4.350 0.480 0.000 0.289 229 T C -0.387 174.044 174.700 -0.449 0.000 1.039 229 T CA -0.723 61.194 62.100 -0.305 0.000 1.024 229 T CB 1.999 70.765 68.868 -0.170 0.000 1.090 229 T HN 0.773 nan 8.240 nan 0.000 0.496 230 S N -0.053 115.258 115.700 -0.649 0.000 2.611 230 S HA 0.683 5.441 4.470 0.480 0.000 0.268 230 S C -0.700 173.595 174.600 -0.508 0.000 1.156 230 S CA -0.498 57.293 58.200 -0.682 0.000 0.817 230 S CB 1.243 63.799 63.200 -1.073 0.000 1.122 230 S HN 1.314 nan 8.310 nan 0.000 0.466 231 T N -0.217 114.191 114.554 -0.243 0.000 2.927 231 T HA 0.533 5.171 4.350 0.480 0.000 0.281 231 T C 1.149 175.984 174.700 0.224 0.000 0.998 231 T CA 0.165 62.270 62.100 0.008 0.000 1.019 231 T CB 1.017 69.863 68.868 -0.036 0.000 1.061 231 T HN 0.804 nan 8.240 nan 0.000 0.518 232 T N -2.666 112.096 114.554 0.346 0.000 3.022 232 T HA 0.112 4.749 4.350 0.480 0.000 0.250 232 T C 1.078 175.909 174.700 0.217 0.000 1.060 232 T CA 0.044 62.334 62.100 0.318 0.000 1.013 232 T CB -0.435 68.521 68.868 0.147 0.000 0.982 232 T HN 0.887 nan 8.240 nan 0.000 0.508 233 H N 1.324 120.431 119.070 0.062 0.000 3.109 233 H HA 0.548 5.431 4.556 0.544 0.000 0.190 233 H C 0.865 176.236 175.328 0.072 0.000 1.535 233 H CA -0.323 55.753 56.048 0.046 0.000 1.670 233 H CB -0.238 29.539 29.762 0.025 0.000 1.373 233 H HN 0.096 nan 8.280 nan 0.000 0.920 234 K N -1.564 118.749 120.400 -0.145 0.000 1.779 234 K HA -0.263 4.345 4.320 0.480 0.000 0.128 234 K C 1.513 178.131 176.600 0.031 0.000 1.288 234 K CA 2.196 58.409 56.287 -0.124 0.000 0.398 234 K CB -1.892 30.436 32.500 -0.288 0.000 0.609 234 K HN 0.837 nan 8.250 nan 0.000 0.874 235 T N 0.051 114.612 114.554 0.013 0.000 3.113 235 T HA 0.069 4.707 4.350 0.480 0.000 0.263 235 T C 1.704 176.587 174.700 0.305 0.000 1.143 235 T CA 1.153 63.308 62.100 0.093 0.000 1.090 235 T CB -0.062 68.740 68.868 -0.109 0.000 0.922 235 T HN 0.347 nan 8.240 nan 0.000 0.521 236 L N -0.278 121.093 121.223 0.247 0.000 2.529 236 L HA 0.392 5.019 4.340 0.480 0.000 0.223 236 L C 1.568 178.544 176.870 0.178 0.000 1.113 236 L CA -0.151 54.849 54.840 0.266 0.000 0.861 236 L CB -0.182 42.037 42.059 0.266 0.000 1.012 236 L HN 0.238 nan 8.230 nan 0.000 0.461 237 R N 0.196 120.798 120.500 0.170 0.000 3.651 237 R HA -0.158 4.469 4.340 0.480 0.000 0.292 237 R C 0.312 176.640 176.300 0.047 0.000 1.161 237 R CA 0.424 56.592 56.100 0.113 0.000 0.787 237 R CB -1.486 28.876 30.300 0.104 0.000 1.249 237 R HN 0.464 nan 8.270 nan 0.000 0.476 238 G N -0.115 108.710 108.800 0.041 0.000 2.753 238 G HA2 0.688 4.936 3.960 0.480 0.000 0.285 238 G HA3 0.688 4.936 3.960 0.480 0.000 0.285 238 G C -2.597 172.312 174.900 0.016 0.000 1.344 238 G CA -1.040 44.043 45.100 -0.029 0.000 1.050 238 G HN 0.081 nan 8.290 nan 0.000 0.532 239 P HA 0.174 nan 4.420 nan 0.000 0.272 239 P C -0.266 177.002 177.300 -0.054 0.000 1.240 239 P CA -0.348 62.721 63.100 -0.051 0.000 0.791 239 P CB 0.652 32.297 31.700 -0.091 0.000 0.978 240 R N 0.289 120.691 120.500 -0.163 0.000 2.570 240 R HA 0.498 5.125 4.340 0.480 0.000 0.277 240 R C 0.820 177.049 176.300 -0.118 0.000 1.039 240 R CA 0.893 56.797 56.100 -0.328 0.000 1.065 240 R CB -0.288 29.778 30.300 -0.389 0.000 0.964 240 R HN 0.849 nan 8.270 nan 0.000 0.428 241 G N 0.109 108.899 108.800 -0.017 0.000 2.320 241 G HA2 0.390 4.638 3.960 0.480 0.000 0.297 241 G HA3 0.390 4.638 3.960 0.480 0.000 0.297 241 G C -1.392 173.586 174.900 0.131 0.000 1.344 241 G CA -0.424 44.698 45.100 0.036 0.000 0.851 241 G HN 0.770 nan 8.290 nan 0.000 0.567 242 G N -1.493 107.381 108.800 0.123 0.000 2.730 242 G HA2 1.091 5.339 3.960 0.480 0.000 0.289 242 G HA3 1.091 5.339 3.960 0.480 0.000 0.289 242 G C -0.988 174.071 174.900 0.265 0.000 1.341 242 G CA -0.180 44.995 45.100 0.126 0.000 0.932 242 G HN 1.774 nan 8.290 nan 0.000 0.481 243 F N -2.043 117.940 119.950 0.056 0.000 2.711 243 F HA 0.816 5.629 4.527 0.478 0.000 0.313 243 F C -1.379 174.416 175.800 -0.009 0.000 1.141 243 F CA -1.516 56.511 58.000 0.045 0.000 0.941 243 F CB 1.578 40.637 39.000 0.098 0.000 1.349 243 F HN 0.475 nan 8.300 nan 0.000 0.464 244 V N 2.363 122.381 119.914 0.172 0.000 2.686 244 V HA 0.617 5.025 4.120 0.480 0.000 0.306 244 V C -0.752 175.408 176.094 0.109 0.000 1.065 244 V CA -0.707 61.613 62.300 0.035 0.000 0.894 244 V CB 1.743 33.583 31.823 0.028 0.000 1.004 244 V HN 0.805 nan 8.190 nan 0.000 0.424 245 L N 3.009 124.252 121.223 0.033 0.000 2.354 245 L HA 0.940 5.567 4.340 0.480 0.000 0.269 245 L C -0.243 176.643 176.870 0.026 0.000 1.005 245 L CA -0.348 54.518 54.840 0.044 0.000 0.819 245 L CB 2.399 44.460 42.059 0.004 0.000 1.311 245 L HN 0.747 nan 8.230 nan 0.000 0.423 246 T N -0.829 113.767 114.554 0.070 0.000 2.886 246 T HA 0.271 4.908 4.350 0.480 0.000 0.330 246 T C -0.325 174.462 174.700 0.145 0.000 1.488 246 T CA -0.491 61.653 62.100 0.074 0.000 1.054 246 T CB 1.474 70.377 68.868 0.058 0.000 1.348 246 T HN 0.565 nan 8.240 nan 0.000 0.489 247 N N 1.657 120.420 118.700 0.106 0.000 2.353 247 N HA 0.140 5.168 4.740 0.480 0.000 0.185 247 N C -0.510 175.117 175.510 0.195 0.000 1.098 247 N CA 0.147 53.275 53.050 0.131 0.000 0.872 247 N CB 0.334 38.843 38.487 0.036 0.000 0.970 247 N HN 0.565 nan 8.380 nan 0.000 0.467 248 D N 0.610 121.088 120.400 0.130 0.000 2.373 248 D HA 0.044 4.972 4.640 0.480 0.000 0.227 248 D C 0.809 177.023 176.300 -0.142 0.000 1.091 248 D CA -0.178 53.845 54.000 0.037 0.000 0.840 248 D CB 1.339 42.162 40.800 0.038 0.000 1.060 248 D HN 0.090 nan 8.370 nan 0.000 0.502 249 E N 2.777 122.844 120.200 -0.222 0.000 2.153 249 E HA -0.182 4.456 4.350 0.480 0.000 0.194 249 E C 0.826 177.249 176.600 -0.296 0.000 0.988 249 E CA 0.935 57.008 56.400 -0.544 0.000 0.811 249 E CB 0.434 29.995 29.700 -0.231 0.000 0.746 249 E HN 0.423 nan 8.360 nan 0.000 0.466 250 E N 0.430 120.545 120.200 -0.142 0.000 2.107 250 E HA -0.118 4.520 4.350 0.480 0.000 0.191 250 E C 2.171 178.723 176.600 -0.080 0.000 0.982 250 E CA 0.635 56.983 56.400 -0.087 0.000 0.809 250 E CB -0.062 29.612 29.700 -0.043 0.000 0.756 250 E HN 0.462 nan 8.360 nan 0.000 0.459 251 I N 0.824 121.350 120.570 -0.073 0.000 2.353 251 I HA -0.194 4.264 4.170 0.480 0.000 0.248 251 I C 2.405 178.484 176.117 -0.064 0.000 1.119 251 I CA 0.776 62.049 61.300 -0.044 0.000 1.417 251 I CB -0.338 37.660 38.000 -0.003 0.000 1.078 251 I HN -0.023 nan 8.210 nan 0.000 0.421 252 A N 1.125 123.864 122.820 -0.134 0.000 1.902 252 A HA -0.227 4.380 4.320 0.480 0.000 0.217 252 A C 2.316 179.846 177.584 -0.089 0.000 1.181 252 A CA 1.610 53.568 52.037 -0.131 0.000 0.623 252 A CB -0.437 18.374 19.000 -0.315 0.000 0.818 252 A HN 0.309 nan 8.150 nan 0.000 0.443 253 K N -0.248 120.087 120.400 -0.108 0.000 2.097 253 K HA -0.124 4.484 4.320 0.480 0.000 0.206 253 K C 2.005 178.579 176.600 -0.042 0.000 1.049 253 K CA 1.502 57.747 56.287 -0.070 0.000 0.933 253 K CB -0.137 32.321 32.500 -0.070 0.000 0.717 253 K HN 0.424 nan 8.250 nan 0.000 0.442 254 K N 0.368 120.746 120.400 -0.037 0.000 2.103 254 K HA -0.034 4.574 4.320 0.480 0.000 0.204 254 K C 2.030 178.630 176.600 -0.000 0.000 1.052 254 K CA 0.688 56.965 56.287 -0.017 0.000 0.945 254 K CB 0.024 32.514 32.500 -0.017 0.000 0.722 254 K HN 0.063 nan 8.250 nan 0.000 0.443 255 I N 2.291 122.860 120.570 -0.001 0.000 2.252 255 I HA -0.232 4.226 4.170 0.480 0.000 0.245 255 I C 1.691 177.829 176.117 0.035 0.000 1.102 255 I CA 1.324 62.636 61.300 0.019 0.000 1.385 255 I CB -1.121 36.891 38.000 0.019 0.000 1.064 255 I HN 0.161 nan 8.210 nan 0.000 0.414 256 N N 0.226 118.939 118.700 0.022 0.000 2.223 256 N HA -0.144 4.884 4.740 0.480 0.000 0.185 256 N C 2.060 177.596 175.510 0.043 0.000 1.016 256 N CA 1.393 54.463 53.050 0.033 0.000 0.863 256 N CB -0.283 38.204 38.487 -0.001 0.000 0.983 256 N HN 0.259 nan 8.380 nan 0.000 0.429 257 S N 0.112 115.824 115.700 0.020 0.000 2.387 257 S HA 0.084 4.842 4.470 0.480 0.000 0.226 257 S C 1.890 176.538 174.600 0.079 0.000 1.026 257 S CA 0.969 59.184 58.200 0.026 0.000 0.972 257 S CB -0.096 63.105 63.200 0.002 0.000 0.814 257 S HN 0.347 nan 8.310 nan 0.000 0.477 258 A N 0.532 123.392 122.820 0.067 0.000 1.968 258 A HA 0.135 4.742 4.320 0.480 0.000 0.217 258 A C 2.236 179.877 177.584 0.094 0.000 1.169 258 A CA 1.313 53.393 52.037 0.071 0.000 0.638 258 A CB -0.633 18.399 19.000 0.054 0.000 0.812 258 A HN 0.447 nan 8.150 nan 0.000 0.446 259 V N -0.990 118.992 119.914 0.114 0.000 2.407 259 V HA -0.005 4.403 4.120 0.480 0.000 0.245 259 V C 1.505 177.696 176.094 0.163 0.000 1.041 259 V CA 0.483 62.858 62.300 0.124 0.000 1.040 259 V CB -0.881 31.016 31.823 0.122 0.000 0.671 259 V HN 0.502 nan 8.190 nan 0.000 0.455 267 P HA 0.487 nan 4.420 nan 0.000 0.284 267 P C -0.464 176.942 177.300 0.177 0.000 1.253 267 P CA -0.527 62.652 63.100 0.133 0.000 0.800 267 P CB 1.590 33.331 31.700 0.067 0.000 0.961 268 L N 3.531 124.804 121.223 0.084 0.000 2.315 268 L HA 0.200 4.828 4.340 0.480 0.000 0.278 268 L C 1.665 178.494 176.870 -0.068 0.000 1.088 268 L CA -0.611 54.239 54.840 0.016 0.000 0.899 268 L CB 0.508 42.461 42.059 -0.176 0.000 1.277 268 L HN 0.225 nan 8.230 nan 0.000 0.431 269 M N 1.457 121.145 119.600 0.147 0.000 2.296 269 M HA -0.123 4.645 4.480 0.480 0.000 0.265 269 M C 2.310 178.656 176.300 0.077 0.000 1.064 269 M CA 1.403 56.779 55.300 0.127 0.000 1.109 269 M CB -1.054 31.650 32.600 0.173 0.000 1.396 269 M HN 0.630 nan 8.290 nan 0.000 0.430 270 H N -1.052 118.028 119.070 0.016 0.000 2.428 270 H HA 0.075 4.920 4.556 0.481 0.000 0.296 270 H C 2.071 177.389 175.328 -0.017 0.000 1.062 270 H CA 1.196 57.242 56.048 -0.003 0.000 1.350 270 H CB -1.225 28.534 29.762 -0.005 0.000 1.403 270 H HN 0.230 nan 8.280 nan 0.000 0.533 271 V N 1.760 121.364 119.914 -0.516 0.000 2.488 271 V HA -0.158 4.249 4.120 0.480 0.000 0.246 271 V C 2.824 178.801 176.094 -0.195 0.000 1.046 271 V CA 0.920 63.014 62.300 -0.343 0.000 1.053 271 V CB -0.352 31.241 31.823 -0.383 0.000 0.679 271 V HN 0.240 nan 8.190 nan 0.000 0.458 272 I N 0.939 121.418 120.570 -0.153 0.000 2.286 272 I HA -0.206 4.252 4.170 0.480 0.000 0.248 272 I C 2.674 178.753 176.117 -0.063 0.000 1.115 272 I CA 1.896 63.147 61.300 -0.081 0.000 1.392 272 I CB -1.578 36.408 38.000 -0.024 0.000 1.065 272 I HN 0.311 nan 8.210 nan 0.000 0.418 273 A N 0.869 123.662 122.820 -0.045 0.000 1.933 273 A HA -0.067 4.541 4.320 0.480 0.000 0.218 273 A C 2.507 180.051 177.584 -0.066 0.000 1.175 273 A CA 1.708 53.729 52.037 -0.028 0.000 0.628 273 A CB -1.215 17.788 19.000 0.006 0.000 0.814 273 A HN 0.422 nan 8.150 nan 0.000 0.444 274 G N -0.318 108.427 108.800 -0.091 0.000 2.408 274 G HA2 -0.194 4.054 3.960 0.480 0.000 0.217 274 G HA3 -0.194 4.054 3.960 0.480 0.000 0.217 274 G C 1.660 176.437 174.900 -0.206 0.000 1.150 274 G CA 1.019 46.050 45.100 -0.115 0.000 0.776 274 G HN 0.574 nan 8.290 nan 0.000 0.542 275 K N 0.581 120.824 120.400 -0.262 0.000 2.026 275 K HA 0.040 4.648 4.320 0.480 0.000 0.208 275 K C 2.955 179.199 176.600 -0.593 0.000 1.048 275 K CA 1.026 56.993 56.287 -0.534 0.000 0.929 275 K CB -0.235 32.026 32.500 -0.399 0.000 0.713 275 K HN 0.251 nan 8.250 nan 0.000 0.439 276 A N 1.059 123.753 122.820 -0.209 0.000 1.908 276 A HA -0.137 4.470 4.320 0.480 0.000 0.218 276 A C 2.388 179.932 177.584 -0.067 0.000 1.181 276 A CA 1.510 53.527 52.037 -0.033 0.000 0.627 276 A CB -0.701 18.305 19.000 0.011 0.000 0.818 276 A HN 0.078 nan 8.150 nan 0.000 0.445 277 V N -0.293 119.556 119.914 -0.109 0.000 2.295 277 V HA -0.229 4.179 4.120 0.480 0.000 0.246 277 V C 3.048 179.072 176.094 -0.116 0.000 1.049 277 V CA 1.970 64.220 62.300 -0.084 0.000 1.024 277 V CB -1.153 30.630 31.823 -0.068 0.000 0.648 277 V HN 0.619 nan 8.190 nan 0.000 0.447 278 A N -0.519 122.173 122.820 -0.213 0.000 1.930 278 A HA -0.140 4.467 4.320 0.480 0.000 0.217 278 A C 1.990 179.452 177.584 -0.203 0.000 1.175 278 A CA 1.562 53.460 52.037 -0.231 0.000 0.627 278 A CB -0.628 18.195 19.000 -0.294 0.000 0.815 278 A HN 0.456 nan 8.150 nan 0.000 0.443 279 F N 0.466 120.323 119.950 -0.155 0.000 2.186 279 F HA 0.007 4.816 4.527 0.471 0.000 0.299 279 F C 2.597 178.279 175.800 -0.196 0.000 1.090 279 F CA 0.502 58.382 58.000 -0.199 0.000 1.307 279 F CB -1.237 37.654 39.000 -0.181 0.000 1.019 279 F HN 0.260 nan 8.300 nan 0.000 0.489 280 G N -0.502 108.319 108.800 0.034 0.000 2.408 280 G HA2 -0.198 4.050 3.960 0.480 0.000 0.217 280 G HA3 -0.198 4.050 3.960 0.480 0.000 0.217 280 G C 1.601 176.469 174.900 -0.053 0.000 1.150 280 G CA 0.600 45.692 45.100 -0.013 0.000 0.776 280 G HN 0.351 nan 8.290 nan 0.000 0.542 281 E N 0.392 120.544 120.200 -0.080 0.000 2.106 281 E HA 0.032 4.670 4.350 0.480 0.000 0.192 281 E C 2.799 179.308 176.600 -0.151 0.000 0.984 281 E CA 0.655 57.012 56.400 -0.071 0.000 0.806 281 E CB -0.106 29.561 29.700 -0.056 0.000 0.750 281 E HN 0.414 nan 8.360 nan 0.000 0.458 282 A N 0.664 123.252 122.820 -0.386 0.000 2.119 282 A HA -0.049 4.559 4.320 0.480 0.000 0.217 282 A C 1.980 179.344 177.584 -0.367 0.000 1.153 282 A CA 0.595 52.089 52.037 -0.904 0.000 0.692 282 A CB -0.263 18.146 19.000 -0.985 0.000 0.799 282 A HN 0.136 nan 8.150 nan 0.000 0.458 283 L N 0.401 121.517 121.223 -0.178 0.000 2.478 283 L HA 0.003 4.631 4.340 0.480 0.000 0.223 283 L C 1.489 178.352 176.870 -0.012 0.000 1.140 283 L CA 0.706 55.490 54.840 -0.093 0.000 0.842 283 L CB -0.390 41.621 42.059 -0.079 0.000 0.953 283 L HN 0.529 nan 8.230 nan 0.000 0.452 284 T N -4.855 109.719 114.554 0.033 0.000 2.882 284 T HA 0.069 4.707 4.350 0.480 0.000 0.287 284 T C 0.809 175.579 174.700 0.117 0.000 1.014 284 T CA -0.752 61.389 62.100 0.069 0.000 1.049 284 T CB 1.281 70.192 68.868 0.073 0.000 1.001 284 T HN -0.050 nan 8.240 nan 0.000 0.525 285 D N 0.531 120.980 120.400 0.082 0.000 2.218 285 D HA -0.086 4.842 4.640 0.480 0.000 0.204 285 D C 1.573 177.932 176.300 0.099 0.000 0.976 285 D CA 1.206 55.254 54.000 0.080 0.000 0.853 285 D CB -0.304 40.527 40.800 0.050 0.000 0.939 285 D HN 0.859 nan 8.370 nan 0.000 0.481 286 D N -0.503 119.960 120.400 0.106 0.000 2.144 286 D HA -0.187 4.740 4.640 0.480 0.000 0.199 286 D C 1.776 178.169 176.300 0.155 0.000 0.984 286 D CA 0.569 54.633 54.000 0.107 0.000 0.834 286 D CB -0.168 40.686 40.800 0.090 0.000 0.955 286 D HN 0.104 nan 8.370 nan 0.000 0.465 287 F N 1.071 121.062 119.950 0.067 0.000 2.206 287 F HA 0.053 4.858 4.527 0.463 0.000 0.298 287 F C 1.977 177.859 175.800 0.137 0.000 1.090 287 F CA 1.077 59.149 58.000 0.119 0.000 1.323 287 F CB 0.010 39.057 39.000 0.079 0.000 1.028 287 F HN -0.158 nan 8.300 nan 0.000 0.492 288 K N -0.543 119.948 120.400 0.152 0.000 2.097 288 K HA -0.139 4.469 4.320 0.480 0.000 0.206 288 K C 1.915 178.491 176.600 -0.040 0.000 1.049 288 K CA 1.896 58.209 56.287 0.043 0.000 0.933 288 K CB -0.510 32.035 32.500 0.075 0.000 0.717 288 K HN 0.243 nan 8.250 nan 0.000 0.442 289 T N 0.453 115.009 114.554 0.002 0.000 2.821 289 T HA -0.166 4.472 4.350 0.480 0.000 0.267 289 T C 1.502 176.187 174.700 -0.024 0.000 1.046 289 T CA 1.058 63.157 62.100 -0.001 0.000 1.139 289 T CB -0.362 68.527 68.868 0.035 0.000 0.871 289 T HN 0.269 nan 8.240 nan 0.000 0.454 290 Y N 2.215 122.408 120.300 -0.178 0.000 2.097 290 Y HA -0.156 4.676 4.550 0.470 0.000 0.282 290 Y C 1.995 177.731 175.900 -0.274 0.000 1.152 290 Y CA 0.905 58.864 58.100 -0.235 0.000 1.136 290 Y CB -0.585 37.664 38.460 -0.352 0.000 0.975 290 Y HN 0.072 nan 8.280 nan 0.000 0.498 291 I N 0.602 120.809 120.570 -0.604 0.000 2.286 291 I HA -0.246 4.212 4.170 0.480 0.000 0.248 291 I C 2.183 178.101 176.117 -0.333 0.000 1.115 291 I CA 1.871 62.818 61.300 -0.588 0.000 1.392 291 I CB -1.456 36.296 38.000 -0.414 0.000 1.065 291 I HN 0.303 nan 8.210 nan 0.000 0.418 292 D N 1.072 121.346 120.400 -0.209 0.000 2.133 292 D HA -0.209 4.719 4.640 0.480 0.000 0.195 292 D C 2.357 178.582 176.300 -0.125 0.000 0.997 292 D CA 1.552 55.480 54.000 -0.119 0.000 0.840 292 D CB 0.083 40.843 40.800 -0.066 0.000 0.947 292 D HN 0.242 nan 8.370 nan 0.000 0.452 293 R N -0.455 119.959 120.500 -0.143 0.000 2.090 293 R HA 0.006 4.634 4.340 0.480 0.000 0.228 293 R C 2.512 178.715 176.300 -0.162 0.000 1.110 293 R CA 0.724 56.764 56.100 -0.100 0.000 0.973 293 R CB -0.299 29.983 30.300 -0.029 0.000 0.869 293 R HN 0.101 nan 8.270 nan 0.000 0.440 294 V N 1.729 121.459 119.914 -0.307 0.000 2.324 294 V HA -0.264 4.143 4.120 0.480 0.000 0.250 294 V C 2.246 178.200 176.094 -0.233 0.000 1.060 294 V CA 1.790 63.888 62.300 -0.336 0.000 1.042 294 V CB -0.387 31.119 31.823 -0.528 0.000 0.650 294 V HN 0.273 nan 8.190 nan 0.000 0.450 295 L N -0.271 120.841 121.223 -0.185 0.000 2.044 295 L HA -0.063 4.565 4.340 0.480 0.000 0.205 295 L C 2.725 179.527 176.870 -0.114 0.000 1.075 295 L CA 1.476 56.245 54.840 -0.118 0.000 0.747 295 L CB -0.837 41.174 42.059 -0.081 0.000 0.903 295 L HN 0.323 nan 8.230 nan 0.000 0.435 296 A N 0.211 122.970 122.820 -0.102 0.000 1.933 296 A HA -0.207 4.401 4.320 0.480 0.000 0.218 296 A C 2.025 179.550 177.584 -0.099 0.000 1.175 296 A CA 1.883 53.875 52.037 -0.076 0.000 0.628 296 A CB -0.558 18.414 19.000 -0.047 0.000 0.814 296 A HN 0.426 nan 8.150 nan 0.000 0.444 297 N N 0.364 118.973 118.700 -0.152 0.000 2.188 297 N HA -0.043 4.984 4.740 0.480 0.000 0.184 297 N C 1.820 177.108 175.510 -0.370 0.000 1.018 297 N CA 1.436 54.338 53.050 -0.247 0.000 0.858 297 N CB -0.532 37.721 38.487 -0.390 0.000 0.989 297 N HN 0.464 nan 8.380 nan 0.000 0.426 298 A N 1.057 123.684 122.820 -0.322 0.000 1.930 298 A HA -0.120 4.487 4.320 0.480 0.000 0.217 298 A C 2.090 179.580 177.584 -0.156 0.000 1.175 298 A CA 1.034 52.916 52.037 -0.259 0.000 0.627 298 A CB -0.303 18.583 19.000 -0.191 0.000 0.815 298 A HN 0.150 nan 8.150 nan 0.000 0.443 299 Q N -0.341 119.388 119.800 -0.118 0.000 2.084 299 Q HA -0.125 4.502 4.340 0.480 0.000 0.202 299 Q C 2.415 178.379 176.000 -0.059 0.000 0.978 299 Q CA 1.656 57.414 55.803 -0.075 0.000 0.844 299 Q CB -0.731 27.973 28.738 -0.057 0.000 0.898 299 Q HN 0.660 nan 8.270 nan 0.000 0.426 300 A N 0.794 123.577 122.820 -0.061 0.000 1.898 300 A HA -0.140 4.468 4.320 0.480 0.000 0.216 300 A C 2.120 179.696 177.584 -0.012 0.000 1.181 300 A CA 1.257 53.280 52.037 -0.024 0.000 0.620 300 A CB -0.597 18.405 19.000 0.003 0.000 0.819 300 A HN 0.324 nan 8.150 nan 0.000 0.442 301 L N 0.153 121.357 121.223 -0.031 0.000 2.056 301 L HA 0.034 4.662 4.340 0.480 0.000 0.207 301 L C 2.332 179.195 176.870 -0.012 0.000 1.078 301 L CA 2.340 57.181 54.840 0.002 0.000 0.749 301 L CB -1.127 40.918 42.059 -0.022 0.000 0.901 301 L HN 0.280 nan 8.230 nan 0.000 0.433 302 G N -1.232 107.545 108.800 -0.037 0.000 2.408 302 G HA2 -0.245 4.002 3.960 0.480 0.000 0.217 302 G HA3 -0.245 4.002 3.960 0.480 0.000 0.217 302 G C 1.263 176.156 174.900 -0.012 0.000 1.150 302 G CA 0.762 45.846 45.100 -0.026 0.000 0.776 302 G HN 0.404 nan 8.290 nan 0.000 0.542 303 D N 0.222 120.613 120.400 -0.015 0.000 2.117 303 D HA -0.087 4.841 4.640 0.480 0.000 0.197 303 D C 2.745 179.044 176.300 -0.001 0.000 0.987 303 D CA 0.641 54.636 54.000 -0.008 0.000 0.829 303 D CB -0.319 40.474 40.800 -0.010 0.000 0.961 303 D HN 0.200 nan 8.370 nan 0.000 0.460 304 V N 0.829 120.743 119.914 -0.001 0.000 2.358 304 V HA -0.166 4.242 4.120 0.480 0.000 0.246 304 V C 2.584 178.681 176.094 0.004 0.000 1.047 304 V CA 0.962 63.261 62.300 -0.002 0.000 1.035 304 V CB -0.336 31.482 31.823 -0.008 0.000 0.658 304 V HN 0.199 nan 8.190 nan 0.000 0.452 305 L N -0.529 120.702 121.223 0.013 0.000 2.056 305 L HA -0.191 4.436 4.340 0.480 0.000 0.207 305 L C 2.557 179.463 176.870 0.060 0.000 1.078 305 L CA 1.670 56.536 54.840 0.044 0.000 0.749 305 L CB -0.541 41.558 42.059 0.066 0.000 0.901 305 L HN 0.266 nan 8.230 nan 0.000 0.433 306 K N 0.098 120.519 120.400 0.036 0.000 2.057 306 K HA -0.116 4.492 4.320 0.480 0.000 0.206 306 K C 2.100 178.718 176.600 0.029 0.000 1.050 306 K CA 1.300 57.605 56.287 0.030 0.000 0.935 306 K CB -0.124 32.385 32.500 0.014 0.000 0.715 306 K HN 0.264 nan 8.250 nan 0.000 0.439 307 A N 0.083 122.916 122.820 0.021 0.000 2.121 307 A HA -0.013 4.595 4.320 0.480 0.000 0.218 307 A C 1.993 179.592 177.584 0.024 0.000 1.154 307 A CA 1.519 53.566 52.037 0.017 0.000 0.679 307 A CB -0.471 18.535 19.000 0.009 0.000 0.795 307 A HN 0.455 nan 8.150 nan 0.000 0.458 308 G N -1.890 106.932 108.800 0.036 0.000 2.880 308 G HA2 0.369 4.617 3.960 0.480 0.000 0.209 308 G HA3 0.369 4.617 3.960 0.480 0.000 0.209 308 G C 1.026 175.971 174.900 0.075 0.000 1.157 308 G CA 0.486 45.615 45.100 0.049 0.000 0.779 308 G HN 1.587 nan 8.290 nan 0.000 0.539 309 G N -1.136 107.704 108.800 0.067 0.000 2.131 309 G HA2 -0.018 4.230 3.960 0.480 0.000 0.201 309 G HA3 -0.018 4.230 3.960 0.480 0.000 0.201 309 G C 0.198 175.137 174.900 0.065 0.000 1.000 309 G CA 0.285 45.421 45.100 0.059 0.000 0.680 309 G HN 1.376 nan 8.290 nan 0.000 0.514 310 V N -3.356 116.609 119.914 0.086 0.000 3.177 310 V HA 0.950 5.358 4.120 0.480 0.000 0.319 310 V C -0.252 175.868 176.094 0.043 0.000 1.125 310 V CA -1.330 61.007 62.300 0.062 0.000 1.029 310 V CB 2.063 33.945 31.823 0.098 0.000 1.119 310 V HN 0.015 nan 8.190 nan 0.000 0.452 311 D N 0.809 121.222 120.400 0.023 0.000 2.272 311 D HA 0.678 5.606 4.640 0.480 0.000 0.247 311 D C -0.705 175.603 176.300 0.013 0.000 0.990 311 D CA -0.165 53.844 54.000 0.015 0.000 0.931 311 D CB 2.041 42.845 40.800 0.007 0.000 1.195 311 D HN 0.577 nan 8.370 nan 0.000 0.477 312 L N 0.925 122.151 121.223 0.004 0.000 2.322 312 L HA 0.372 4.999 4.340 0.480 0.000 0.281 312 L C -0.177 176.684 176.870 -0.015 0.000 1.014 312 L CA -1.218 53.616 54.840 -0.009 0.000 0.815 312 L CB 1.917 43.965 42.059 -0.019 0.000 1.247 312 L HN 0.004 nan 8.230 nan 0.000 0.421 313 V N 2.628 122.529 119.914 -0.023 0.000 2.540 313 V HA 0.012 4.420 4.120 0.480 0.000 0.297 313 V C 1.163 177.233 176.094 -0.040 0.000 1.024 313 V CA 1.269 63.557 62.300 -0.020 0.000 1.105 313 V CB 0.500 32.309 31.823 -0.023 0.000 0.938 313 V HN 1.140 nan 8.190 nan 0.000 0.482 314 T N 1.203 115.747 114.554 -0.017 0.000 6.412 314 T HA -0.210 4.427 4.350 0.480 0.000 0.279 314 T C 1.408 176.090 174.700 -0.030 0.000 2.177 314 T CA 1.266 63.350 62.100 -0.027 0.000 3.599 314 T CB -1.873 66.941 68.868 -0.089 0.000 1.259 314 T HN 2.629 nan 8.240 nan 0.000 1.146 315 G N -0.222 108.563 108.800 -0.024 0.000 2.179 315 G HA2 0.357 4.605 3.960 0.480 0.000 0.260 315 G HA3 0.357 4.605 3.960 0.480 0.000 0.260 315 G C 1.305 176.188 174.900 -0.029 0.000 0.977 315 G CA 0.587 45.676 45.100 -0.019 0.000 0.641 315 G HN 2.573 nan 8.290 nan 0.000 0.533 316 G N -2.639 106.133 108.800 -0.048 0.000 2.452 316 G HA2 0.698 4.945 3.960 0.480 0.000 0.224 316 G HA3 0.698 4.945 3.960 0.480 0.000 0.224 316 G C -0.736 174.111 174.900 -0.088 0.000 1.208 316 G CA 0.905 45.970 45.100 -0.058 0.000 0.946 316 G HN 1.586 nan 8.290 nan 0.000 0.481 317 T N -1.033 113.469 114.554 -0.088 0.000 2.889 317 T HA 0.548 5.186 4.350 0.480 0.000 0.315 317 T C -1.185 173.467 174.700 -0.079 0.000 1.291 317 T CA -0.134 61.900 62.100 -0.110 0.000 1.028 317 T CB 1.900 70.695 68.868 -0.121 0.000 1.235 317 T HN 0.273 nan 8.240 nan 0.000 0.491 318 D N 1.714 122.071 120.400 -0.071 0.000 2.398 318 D HA 0.205 5.132 4.640 0.480 0.000 0.210 318 D C 0.594 176.907 176.300 0.023 0.000 1.094 318 D CA 0.227 54.217 54.000 -0.017 0.000 0.839 318 D CB 0.493 41.300 40.800 0.011 0.000 0.963 318 D HN 0.649 nan 8.370 nan 0.000 0.506 319 N N -0.847 117.853 118.700 -0.000 0.000 3.614 319 N HA -0.008 5.020 4.740 0.480 0.000 0.341 319 N C 0.864 176.393 175.510 0.031 0.000 1.567 319 N CA -0.368 52.725 53.050 0.071 0.000 0.641 319 N CB -0.135 38.459 38.487 0.177 0.000 2.734 319 N HN -0.149 nan 8.380 nan 0.000 0.604 320 H N -0.830 118.195 119.070 -0.074 0.000 2.553 320 H HA 0.427 5.060 4.556 0.128 0.000 0.265 320 H C -0.155 175.114 175.328 -0.099 0.000 0.964 320 H CA -0.235 55.746 56.048 -0.111 0.000 1.156 320 H CB -0.035 29.668 29.762 -0.100 0.000 1.411 320 H HN 0.207 nan 8.280 nan 0.000 0.558 321 L N 1.615 122.526 121.223 -0.520 0.000 2.325 321 L HA 0.406 5.034 4.340 0.480 0.000 0.279 321 L C -0.420 176.310 176.870 -0.232 0.000 1.054 321 L CA -0.649 53.932 54.840 -0.433 0.000 0.804 321 L CB 1.926 43.702 42.059 -0.472 0.000 1.200 321 L HN 0.006 nan 8.230 nan 0.000 0.436 322 L N 4.277 125.401 121.223 -0.166 0.000 2.376 322 L HA 0.413 5.041 4.340 0.480 0.000 0.275 322 L C -1.159 175.664 176.870 -0.079 0.000 0.987 322 L CA -0.629 54.147 54.840 -0.107 0.000 0.828 322 L CB 2.025 44.042 42.059 -0.070 0.000 1.249 322 L HN 0.357 nan 8.230 nan 0.000 0.409 323 L N 4.850 126.027 121.223 -0.076 0.000 2.272 323 L HA 0.381 5.008 4.340 0.480 0.000 0.284 323 L C -0.056 176.798 176.870 -0.027 0.000 1.045 323 L CA -0.187 54.621 54.840 -0.054 0.000 0.842 323 L CB 1.407 43.425 42.059 -0.067 0.000 1.224 323 L HN 0.211 nan 8.230 nan 0.000 0.430 324 V N 2.034 121.946 119.914 -0.004 0.000 2.498 324 V HA 0.247 4.655 4.120 0.480 0.000 0.279 324 V C 0.019 176.108 176.094 -0.009 0.000 1.048 324 V CA -0.567 61.743 62.300 0.017 0.000 0.967 324 V CB 1.508 33.376 31.823 0.076 0.000 0.988 324 V HN 0.600 nan 8.190 nan 0.000 0.473 325 D N 4.304 124.696 120.400 -0.013 0.000 2.392 325 D HA 0.320 5.247 4.640 0.480 0.000 0.228 325 D C 0.476 176.743 176.300 -0.055 0.000 1.074 325 D CA -0.269 53.714 54.000 -0.028 0.000 0.838 325 D CB 1.468 42.262 40.800 -0.011 0.000 1.067 325 D HN 0.422 nan 8.370 nan 0.000 0.511 326 L N 3.487 124.651 121.223 -0.097 0.000 2.591 326 L HA 0.200 4.828 4.340 0.480 0.000 0.228 326 L C 2.324 179.117 176.870 -0.129 0.000 1.133 326 L CA -0.110 54.622 54.840 -0.179 0.000 0.880 326 L CB 0.050 41.958 42.059 -0.252 0.000 1.033 326 L HN 0.247 nan 8.230 nan 0.000 0.450 327 R N 0.688 121.144 120.500 -0.073 0.000 2.105 327 R HA -0.161 4.467 4.340 0.480 0.000 0.239 327 R C -0.387 175.888 176.300 -0.042 0.000 1.135 327 R CA 1.428 57.499 56.100 -0.049 0.000 0.967 327 R CB -1.413 28.872 30.300 -0.024 0.000 0.861 327 R HN 0.309 nan 8.270 nan 0.000 0.442 328 P HA -0.135 nan 4.420 nan 0.000 0.221 328 P C 0.271 177.556 177.300 -0.026 0.000 1.145 328 P CA 1.419 64.506 63.100 -0.022 0.000 0.795 328 P CB 0.121 31.816 31.700 -0.009 0.000 0.775 329 K N -1.943 118.425 120.400 -0.053 0.000 2.373 329 K HA 0.285 4.893 4.320 0.480 0.000 0.202 329 K C 0.881 177.445 176.600 -0.060 0.000 1.025 329 K CA 0.336 56.592 56.287 -0.052 0.000 1.115 329 K CB 0.038 32.493 32.500 -0.074 0.000 0.858 329 K HN 0.005 nan 8.250 nan 0.000 0.525 330 G N 2.183 110.948 108.800 -0.058 0.000 2.283 330 G HA2 -0.278 3.970 3.960 0.480 0.000 0.280 330 G HA3 -0.278 3.970 3.960 0.480 0.000 0.280 330 G C -0.009 174.853 174.900 -0.064 0.000 1.029 330 G CA 0.350 45.420 45.100 -0.049 0.000 0.840 330 G HN 0.184 nan 8.290 nan 0.000 0.505 331 L N -0.819 120.340 121.223 -0.107 0.000 2.375 331 L HA 0.619 5.246 4.340 0.480 0.000 0.268 331 L C 0.402 177.206 176.870 -0.110 0.000 1.058 331 L CA -0.976 53.788 54.840 -0.127 0.000 0.803 331 L CB 1.167 43.085 42.059 -0.235 0.000 1.212 331 L HN -0.085 nan 8.230 nan 0.000 0.451 332 K N 0.606 120.956 120.400 -0.084 0.000 2.203 332 K HA 0.326 4.934 4.320 0.480 0.000 0.251 332 K C 0.727 177.295 176.600 -0.054 0.000 0.944 332 K CA -0.448 55.805 56.287 -0.058 0.000 0.829 332 K CB 1.849 34.330 32.500 -0.031 0.000 1.125 332 K HN 0.730 nan 8.250 nan 0.000 0.430 333 G N 1.252 110.028 108.800 -0.040 0.000 2.421 333 G HA2 -0.275 3.972 3.960 0.480 0.000 0.216 333 G HA3 -0.275 3.972 3.960 0.480 0.000 0.216 333 G C 1.336 176.234 174.900 -0.002 0.000 1.171 333 G CA 1.244 46.329 45.100 -0.025 0.000 0.775 333 G HN 0.609 nan 8.290 nan 0.000 0.543 334 A N 0.269 123.088 122.820 -0.000 0.000 1.877 334 A HA -0.071 4.537 4.320 0.480 0.000 0.216 334 A C 2.331 179.925 177.584 0.018 0.000 1.186 334 A CA 1.962 54.006 52.037 0.011 0.000 0.620 334 A CB -0.473 18.533 19.000 0.009 0.000 0.822 334 A HN 0.436 nan 8.150 nan 0.000 0.443 335 Q N -0.678 119.128 119.800 0.010 0.000 2.124 335 Q HA -0.105 4.523 4.340 0.480 0.000 0.202 335 Q C 2.105 178.125 176.000 0.035 0.000 0.977 335 Q CA 1.634 57.448 55.803 0.018 0.000 0.850 335 Q CB -0.242 28.501 28.738 0.008 0.000 0.901 335 Q HN 0.496 nan 8.270 nan 0.000 0.429 336 V N 0.790 120.721 119.914 0.028 0.000 2.379 336 V HA -0.222 4.186 4.120 0.480 0.000 0.245 336 V C 2.185 178.338 176.094 0.099 0.000 1.044 336 V CA 1.850 64.193 62.300 0.072 0.000 1.036 336 V CB -0.482 31.358 31.823 0.028 0.000 0.664 336 V HN 0.427 nan 8.190 nan 0.000 0.453 337 E N 0.098 120.340 120.200 0.070 0.000 2.085 337 E HA -0.302 4.335 4.350 0.480 0.000 0.194 337 E C 2.177 178.816 176.600 0.064 0.000 0.994 337 E CA 1.768 58.210 56.400 0.069 0.000 0.801 337 E CB -0.059 29.671 29.700 0.050 0.000 0.743 337 E HN 0.704 nan 8.360 nan 0.000 0.453 338 Q N -0.066 119.768 119.800 0.055 0.000 2.083 338 Q HA -0.073 4.555 4.340 0.480 0.000 0.198 338 Q C 2.187 178.222 176.000 0.059 0.000 0.969 338 Q CA 1.337 57.171 55.803 0.051 0.000 0.838 338 Q CB -0.094 28.669 28.738 0.043 0.000 0.900 338 Q HN 0.343 nan 8.270 nan 0.000 0.436 339 A N 0.842 123.702 122.820 0.067 0.000 1.898 339 A HA -0.123 4.485 4.320 0.480 0.000 0.216 339 A C 2.068 179.694 177.584 0.070 0.000 1.181 339 A CA 0.941 53.021 52.037 0.072 0.000 0.620 339 A CB -0.644 18.407 19.000 0.085 0.000 0.819 339 A HN 0.271 nan 8.150 nan 0.000 0.442 340 L N -0.727 120.546 121.223 0.084 0.000 2.046 340 L HA -0.226 4.402 4.340 0.480 0.000 0.208 340 L C 2.661 179.565 176.870 0.057 0.000 1.077 340 L CA 1.930 56.812 54.840 0.072 0.000 0.747 340 L CB -0.449 41.663 42.059 0.090 0.000 0.896 340 L HN 0.650 nan 8.230 nan 0.000 0.432 341 E N 0.418 120.654 120.200 0.059 0.000 2.110 341 E HA -0.220 4.418 4.350 0.480 0.000 0.193 341 E C 2.295 178.925 176.600 0.050 0.000 0.988 341 E CA 1.014 57.446 56.400 0.054 0.000 0.804 341 E CB 0.085 29.817 29.700 0.053 0.000 0.745 341 E HN 0.337 nan 8.360 nan 0.000 0.458 342 R N -0.208 120.322 120.500 0.049 0.000 2.148 342 R HA -0.020 4.607 4.340 0.480 0.000 0.227 342 R C 1.918 178.235 176.300 0.028 0.000 1.103 342 R CA 0.922 57.049 56.100 0.045 0.000 0.983 342 R CB -0.075 30.257 30.300 0.054 0.000 0.874 342 R HN 0.144 nan 8.270 nan 0.000 0.451 343 A N 0.112 122.949 122.820 0.028 0.000 2.307 343 A HA 0.275 4.882 4.320 0.480 0.000 0.218 343 A C 1.240 178.841 177.584 0.029 0.000 1.228 343 A CA 0.566 52.612 52.037 0.015 0.000 0.857 343 A CB 0.094 19.101 19.000 0.011 0.000 0.897 343 A HN 0.403 nan 8.150 nan 0.000 0.495 344 G N -0.772 108.054 108.800 0.042 0.000 2.137 344 G HA2 -0.208 4.040 3.960 0.480 0.000 0.237 344 G HA3 -0.208 4.040 3.960 0.480 0.000 0.237 344 G C -0.070 174.861 174.900 0.053 0.000 1.002 344 G CA 0.343 45.476 45.100 0.055 0.000 0.702 344 G HN 0.527 nan 8.290 nan 0.000 0.515 345 I N 1.936 122.535 120.570 0.048 0.000 2.410 345 I HA 0.409 4.866 4.170 0.480 0.000 0.286 345 I C 0.447 176.600 176.117 0.060 0.000 1.009 345 I CA -0.487 60.844 61.300 0.052 0.000 1.111 345 I CB 1.977 40.000 38.000 0.039 0.000 1.262 345 I HN 0.206 nan 8.210 nan 0.000 0.443 346 T N 2.710 117.302 114.554 0.065 0.000 2.795 346 T HA 0.676 5.314 4.350 0.480 0.000 0.282 346 T C -0.153 174.591 174.700 0.073 0.000 0.980 346 T CA -0.635 61.504 62.100 0.065 0.000 1.012 346 T CB 1.291 70.195 68.868 0.060 0.000 0.936 346 T HN 0.793 nan 8.240 nan 0.000 0.457 347 C N 2.004 121.346 119.300 0.070 0.000 3.335 347 C HA 0.807 5.555 4.460 0.480 0.000 0.356 347 C C -1.228 173.797 174.990 0.058 0.000 1.570 347 C CA -1.236 57.823 59.018 0.069 0.000 1.271 347 C CB 0.462 28.250 27.740 0.079 0.000 1.873 347 C HN 0.961 nan 8.230 nan 0.000 0.439 348 N N 0.495 119.225 118.700 0.050 0.000 2.321 348 N HA 0.508 5.536 4.740 0.480 0.000 0.299 348 N C -1.183 174.345 175.510 0.031 0.000 1.048 348 N CA -0.732 52.341 53.050 0.038 0.000 0.836 348 N CB 1.448 39.953 38.487 0.030 0.000 1.269 348 N HN 0.826 nan 8.380 nan 0.000 0.486 349 K N 0.521 120.937 120.400 0.026 0.000 2.380 349 K HA 0.167 4.775 4.320 0.480 0.000 0.267 349 K C -0.825 175.777 176.600 0.003 0.000 0.990 349 K CA -0.126 56.170 56.287 0.014 0.000 0.946 349 K CB 0.399 32.905 32.500 0.011 0.000 0.937 349 K HN 0.524 nan 8.250 nan 0.000 0.491 350 N N 0.478 119.173 118.700 -0.008 0.000 2.578 350 N HA 0.215 5.242 4.740 0.480 0.000 0.282 350 N C -1.264 174.229 175.510 -0.029 0.000 1.119 350 N CA -0.377 52.661 53.050 -0.020 0.000 0.948 350 N CB 1.821 40.294 38.487 -0.024 0.000 1.546 350 N HN 0.815 nan 8.380 nan 0.000 0.525 351 G N 2.960 111.740 108.800 -0.034 0.000 2.340 351 G HA2 0.320 4.568 3.960 0.480 0.000 0.245 351 G HA3 0.320 4.568 3.960 0.480 0.000 0.245 351 G C 0.645 175.512 174.900 -0.056 0.000 1.294 351 G CA -0.353 44.722 45.100 -0.041 0.000 0.896 351 G HN 0.726 nan 8.290 nan 0.000 0.522 352 I N 0.908 121.448 120.570 -0.049 0.000 2.945 352 I HA 0.432 4.890 4.170 0.480 0.000 0.292 352 I C -2.230 173.819 176.117 -0.113 0.000 1.093 352 I CA -2.404 58.863 61.300 -0.056 0.000 1.336 352 I CB 1.004 38.992 38.000 -0.019 0.000 1.435 352 I HN 0.162 nan 8.210 nan 0.000 0.593 353 P HA 0.090 nan 4.420 nan 0.000 0.265 353 P C -0.804 176.284 177.300 -0.354 0.000 1.193 353 P CA 0.297 63.107 63.100 -0.484 0.000 0.765 353 P CB -0.118 31.286 31.700 -0.493 0.000 0.823 354 F N -0.531 119.421 119.950 0.004 0.000 3.091 354 F HA -0.229 4.590 4.527 0.486 0.000 0.288 354 F C 0.731 176.530 175.800 -0.001 0.000 0.907 354 F CA 0.241 58.242 58.000 0.002 0.000 1.028 354 F CB -2.611 36.391 39.000 0.004 0.000 1.022 354 F HN 0.332 nan 8.300 nan 0.000 0.665 355 D N 2.818 123.251 120.400 0.056 0.000 2.487 355 D HA 0.031 4.959 4.640 0.480 0.000 0.243 355 D C -0.605 175.724 176.300 0.048 0.000 1.154 355 D CA -0.770 53.252 54.000 0.037 0.000 0.876 355 D CB 1.092 41.889 40.800 -0.005 0.000 1.161 355 D HN 0.125 nan 8.370 nan 0.000 0.478 356 P HA 0.012 nan 4.420 nan 0.000 0.236 356 P C -0.003 177.309 177.300 0.021 0.000 1.177 356 P CA 0.374 63.495 63.100 0.036 0.000 0.773 356 P CB 0.627 32.344 31.700 0.029 0.000 0.878 357 E N 0.793 121.000 120.200 0.013 0.000 2.283 357 E HA 0.358 4.996 4.350 0.480 0.000 0.267 357 E C 0.613 177.217 176.600 0.005 0.000 1.045 357 E CA -0.421 55.982 56.400 0.005 0.000 0.884 357 E CB 0.598 30.297 29.700 -0.002 0.000 1.106 357 E HN 0.017 nan 8.360 nan 0.000 0.408 358 K N 2.421 122.823 120.400 0.004 0.000 2.440 358 K HA 0.055 4.663 4.320 0.480 0.000 0.270 358 K C -1.827 174.774 176.600 0.001 0.000 0.980 358 K CA -0.635 55.654 56.287 0.004 0.000 0.953 358 K CB -0.774 31.729 32.500 0.004 0.000 0.925 358 K HN 0.326 nan 8.250 nan 0.000 0.497 359 P HA -0.085 nan 4.420 nan 0.000 0.237 359 P C 0.851 178.151 177.300 -0.000 0.000 1.178 359 P CA 1.308 64.407 63.100 -0.002 0.000 0.766 359 P CB 0.049 31.748 31.700 -0.002 0.000 0.876 360 T N -4.672 109.884 114.554 0.002 0.000 3.081 360 T HA 0.127 4.765 4.350 0.480 0.000 0.250 360 T C 1.509 176.211 174.700 0.003 0.000 1.100 360 T CA 0.195 62.298 62.100 0.004 0.000 1.038 360 T CB -0.215 68.657 68.868 0.006 0.000 0.962 360 T HN -0.125 nan 8.240 nan 0.000 0.516 361 I N 1.605 122.175 120.570 0.000 0.000 3.523 361 I HA 0.203 4.661 4.170 0.480 0.000 0.244 361 I C 1.209 177.322 176.117 -0.007 0.000 1.110 361 I CA 1.613 62.912 61.300 -0.002 0.000 1.517 361 I CB -1.060 36.938 38.000 -0.003 0.000 1.505 361 I HN 0.616 nan 8.210 nan 0.000 0.460 362 T N -0.607 113.941 114.554 -0.009 0.000 0.541 362 T HA -0.192 4.446 4.350 0.480 0.000 0.774 362 T C 0.313 174.999 174.700 -0.022 0.000 0.992 362 T CA 0.508 62.599 62.100 -0.015 0.000 4.077 362 T CB -1.304 67.554 68.868 -0.016 0.000 2.303 362 T HN 0.165 nan 8.240 nan 0.000 0.398 363 S N 1.164 116.849 115.700 -0.026 0.000 2.602 363 S HA 0.603 5.361 4.470 0.480 0.000 0.240 363 S C 0.735 175.305 174.600 -0.049 0.000 0.992 363 S CA 0.020 58.199 58.200 -0.036 0.000 0.971 363 S CB 0.522 63.708 63.200 -0.023 0.000 0.855 363 S HN 1.256 nan 8.310 nan 0.000 0.481 364 G N 1.433 110.208 108.800 -0.042 0.000 2.682 364 G HA2 0.710 4.958 3.960 0.480 0.000 0.290 364 G HA3 0.710 4.958 3.960 0.480 0.000 0.290 364 G C -1.494 173.393 174.900 -0.020 0.000 1.425 364 G CA -0.837 44.240 45.100 -0.039 0.000 0.807 364 G HN 0.298 nan 8.290 nan 0.000 0.482 365 I N -2.412 118.157 120.570 -0.001 0.000 2.828 365 I HA 0.838 5.295 4.170 0.480 0.000 0.302 365 I C -0.742 175.386 176.117 0.018 0.000 1.101 365 I CA -1.340 59.975 61.300 0.025 0.000 1.031 365 I CB 2.683 40.725 38.000 0.071 0.000 1.231 365 I HN 0.530 nan 8.210 nan 0.000 0.427 366 R N 4.838 125.346 120.500 0.013 0.000 2.387 366 R HA 0.777 5.405 4.340 0.480 0.000 0.314 366 R C -1.785 174.523 176.300 0.013 0.000 0.958 366 R CA -0.580 55.517 56.100 -0.005 0.000 0.846 366 R CB 1.448 31.732 30.300 -0.027 0.000 1.147 366 R HN 0.794 nan 8.270 nan 0.000 0.447 367 L N 2.589 123.813 121.223 0.000 0.000 2.341 367 L HA 0.782 5.410 4.340 0.480 0.000 0.267 367 L C 0.184 177.041 176.870 -0.022 0.000 1.009 367 L CA -1.120 53.731 54.840 0.018 0.000 0.819 367 L CB 2.377 44.458 42.059 0.036 0.000 1.323 367 L HN 0.811 nan 8.230 nan 0.000 0.425 368 G N -1.197 107.615 108.800 0.020 0.000 2.706 368 G HA2 0.460 4.707 3.960 0.480 0.000 0.297 368 G HA3 0.460 4.707 3.960 0.480 0.000 0.297 368 G C 0.117 175.044 174.900 0.045 0.000 1.403 368 G CA -0.056 45.052 45.100 0.012 0.000 0.954 368 G HN 0.620 nan 8.290 nan 0.000 0.500 369 T N -1.128 113.395 114.554 -0.051 0.000 3.107 369 T HA 0.188 4.826 4.350 0.480 0.000 0.249 369 T C -0.820 173.911 174.700 0.051 0.000 1.096 369 T CA 0.033 62.036 62.100 -0.161 0.000 1.012 369 T CB 0.071 68.566 68.868 -0.621 0.000 0.977 369 T HN 0.217 nan 8.240 nan 0.000 0.527 370 P HA 0.019 nan 4.420 nan 0.000 0.215 370 P C 1.853 179.289 177.300 0.226 0.000 1.153 370 P CA 1.512 64.697 63.100 0.141 0.000 0.853 370 P CB -0.275 31.512 31.700 0.145 0.000 0.788 371 A N -0.331 122.588 122.820 0.165 0.000 1.898 371 A HA -0.021 4.587 4.320 0.480 0.000 0.216 371 A C 2.490 180.068 177.584 -0.010 0.000 1.181 371 A CA 1.948 54.035 52.037 0.082 0.000 0.620 371 A CB -1.839 17.198 19.000 0.061 0.000 0.819 371 A HN 0.267 nan 8.150 nan 0.000 0.442 372 G N -1.126 107.705 108.800 0.051 0.000 2.408 372 G HA2 -0.115 4.133 3.960 0.480 0.000 0.217 372 G HA3 -0.115 4.133 3.960 0.480 0.000 0.217 372 G C 1.519 176.291 174.900 -0.213 0.000 1.150 372 G CA 1.612 46.548 45.100 -0.273 0.000 0.776 372 G HN 0.432 nan 8.290 nan 0.000 0.542 373 T N 0.798 115.493 114.554 0.235 0.000 2.821 373 T HA -0.083 4.555 4.350 0.480 0.000 0.267 373 T C 2.595 177.409 174.700 0.190 0.000 1.046 373 T CA 1.621 63.882 62.100 0.268 0.000 1.139 373 T CB -0.381 68.621 68.868 0.223 0.000 0.871 373 T HN 0.256 nan 8.240 nan 0.000 0.454 374 T N 2.281 116.931 114.554 0.159 0.000 2.833 374 T HA -0.111 4.527 4.350 0.480 0.000 0.269 374 T C 1.974 176.601 174.700 -0.122 0.000 1.054 374 T CA 1.109 63.188 62.100 -0.035 0.000 1.135 374 T CB -0.173 68.620 68.868 -0.124 0.000 0.869 374 T HN 0.582 nan 8.240 nan 0.000 0.466 375 R N 0.681 121.054 120.500 -0.212 0.000 2.299 375 R HA 0.313 4.941 4.340 0.480 0.000 0.197 375 R C 1.535 177.778 176.300 -0.095 0.000 0.971 375 R CA 0.859 56.815 56.100 -0.239 0.000 1.030 375 R CB 0.093 30.158 30.300 -0.391 0.000 0.932 375 R HN 0.358 nan 8.270 nan 0.000 0.477 376 G N 0.085 108.836 108.800 -0.082 0.000 2.205 376 G HA2 -0.175 4.073 3.960 0.480 0.000 0.180 376 G HA3 -0.175 4.073 3.960 0.480 0.000 0.180 376 G C -0.269 174.649 174.900 0.029 0.000 1.004 376 G CA -0.544 44.637 45.100 0.134 0.000 0.670 376 G HN 0.134 nan 8.290 nan 0.000 0.496 377 F N 1.939 121.623 119.950 -0.443 0.000 2.607 377 F HA 0.502 5.317 4.527 0.480 0.000 0.374 377 F C 1.402 177.132 175.800 -0.117 0.000 1.104 377 F CA 0.104 57.758 58.000 -0.578 0.000 1.296 377 F CB 0.467 39.049 39.000 -0.696 0.000 1.085 377 F HN 0.215 nan 8.300 nan 0.000 0.584 378 G N 1.191 110.045 108.800 0.091 0.000 2.828 378 G HA2 0.509 4.756 3.960 0.480 0.000 0.244 378 G HA3 0.509 4.756 3.960 0.480 0.000 0.244 378 G C 0.733 175.733 174.900 0.166 0.000 1.365 378 G CA -0.107 45.079 45.100 0.144 0.000 1.041 378 G HN 0.729 nan 8.290 nan 0.000 0.560 379 A N -0.773 122.114 122.820 0.111 0.000 1.898 379 A HA 0.213 4.820 4.320 0.480 0.000 0.216 379 A C 2.679 180.301 177.584 0.062 0.000 1.181 379 A CA 2.539 54.635 52.037 0.098 0.000 0.620 379 A CB -0.955 18.073 19.000 0.046 0.000 0.819 379 A HN 1.265 nan 8.150 nan 0.000 0.442 380 A N -0.307 122.523 122.820 0.017 0.000 1.933 380 A HA -0.130 4.478 4.320 0.480 0.000 0.218 380 A C 1.883 179.407 177.584 -0.100 0.000 1.175 380 A CA 1.977 54.000 52.037 -0.023 0.000 0.628 380 A CB -0.424 18.569 19.000 -0.012 0.000 0.814 380 A HN 0.495 nan 8.150 nan 0.000 0.444 381 E N -1.018 119.065 120.200 -0.195 0.000 2.107 381 E HA -0.041 4.597 4.350 0.480 0.000 0.191 381 E C 1.469 177.747 176.600 -0.537 0.000 0.982 381 E CA 0.972 57.059 56.400 -0.522 0.000 0.809 381 E CB -0.343 28.758 29.700 -0.998 0.000 0.756 381 E HN 0.648 nan 8.360 nan 0.000 0.459 382 F N 0.541 120.339 119.950 -0.255 0.000 2.325 382 F HA 0.027 4.844 4.527 0.484 0.000 0.299 382 F C 2.071 177.799 175.800 -0.121 0.000 1.090 382 F CA 0.828 58.740 58.000 -0.147 0.000 1.392 382 F CB 0.070 39.040 39.000 -0.051 0.000 1.053 382 F HN -0.101 nan 8.300 nan 0.000 0.521 383 R N -0.038 120.490 120.500 0.047 0.000 2.092 383 R HA -0.185 4.443 4.340 0.480 0.000 0.231 383 R C 2.139 178.408 176.300 -0.052 0.000 1.119 383 R CA 1.543 57.643 56.100 0.001 0.000 0.970 383 R CB -0.450 29.845 30.300 -0.008 0.000 0.864 383 R HN 0.352 nan 8.270 nan 0.000 0.440 384 E N 0.594 120.728 120.200 -0.110 0.000 2.077 384 E HA -0.161 4.477 4.350 0.480 0.000 0.193 384 E C 1.874 178.391 176.600 -0.138 0.000 0.989 384 E CA 1.218 57.537 56.400 -0.135 0.000 0.800 384 E CB 0.157 29.743 29.700 -0.190 0.000 0.746 384 E HN 0.066 nan 8.360 nan 0.000 0.452 385 V N 0.680 120.490 119.914 -0.172 0.000 2.343 385 V HA -0.215 4.192 4.120 0.480 0.000 0.247 385 V C 2.380 178.429 176.094 -0.074 0.000 1.051 385 V CA 1.927 64.152 62.300 -0.125 0.000 1.036 385 V CB -0.892 30.862 31.823 -0.115 0.000 0.654 385 V HN 0.527 nan 8.190 nan 0.000 0.451 386 G N -0.362 108.412 108.800 -0.043 0.000 2.422 386 G HA2 -0.288 3.960 3.960 0.480 0.000 0.218 386 G HA3 -0.288 3.960 3.960 0.480 0.000 0.218 386 G C 1.704 176.537 174.900 -0.112 0.000 1.146 386 G CA 0.873 45.937 45.100 -0.060 0.000 0.769 386 G HN 0.465 nan 8.290 nan 0.000 0.547 387 R N 0.026 120.472 120.500 -0.090 0.000 2.096 387 R HA 0.077 4.705 4.340 0.480 0.000 0.235 387 R C 2.397 178.629 176.300 -0.113 0.000 1.127 387 R CA 0.998 57.044 56.100 -0.090 0.000 0.968 387 R CB -0.336 29.924 30.300 -0.067 0.000 0.861 387 R HN 0.397 nan 8.270 nan 0.000 0.440 388 L N 0.364 121.519 121.223 -0.113 0.000 2.109 388 L HA -0.097 4.531 4.340 0.480 0.000 0.207 388 L C 2.433 179.207 176.870 -0.159 0.000 1.086 388 L CA 0.845 55.620 54.840 -0.108 0.000 0.760 388 L CB -0.257 41.752 42.059 -0.084 0.000 0.910 388 L HN 0.224 nan 8.230 nan 0.000 0.437 389 I N -0.137 120.298 120.570 -0.225 0.000 2.226 389 I HA -0.324 4.134 4.170 0.480 0.000 0.245 389 I C 2.386 178.092 176.117 -0.685 0.000 1.100 389 I CA 1.450 62.503 61.300 -0.412 0.000 1.374 389 I CB -0.203 37.534 38.000 -0.439 0.000 1.057 389 I HN 0.222 nan 8.210 nan 0.000 0.413 390 L N 0.177 121.092 121.223 -0.513 0.000 2.131 390 L HA -0.198 4.430 4.340 0.480 0.000 0.210 390 L C 2.465 179.239 176.870 -0.160 0.000 1.092 390 L CA 1.279 55.886 54.840 -0.387 0.000 0.759 390 L CB -0.549 41.410 42.059 -0.166 0.000 0.903 390 L HN 0.278 nan 8.230 nan 0.000 0.435 391 E N -0.395 119.727 120.200 -0.129 0.000 2.110 391 E HA -0.181 4.457 4.350 0.480 0.000 0.193 391 E C 2.274 178.868 176.600 -0.011 0.000 0.988 391 E CA 1.229 57.600 56.400 -0.048 0.000 0.804 391 E CB -0.018 29.654 29.700 -0.047 0.000 0.745 391 E HN 0.305 nan 8.360 nan 0.000 0.458 392 V N 1.043 120.932 119.914 -0.041 0.000 2.358 392 V HA -0.214 4.193 4.120 0.480 0.000 0.246 392 V C 2.006 178.215 176.094 0.192 0.000 1.047 392 V CA 1.330 63.658 62.300 0.047 0.000 1.035 392 V CB -0.494 31.349 31.823 0.033 0.000 0.658 392 V HN 0.180 nan 8.190 nan 0.000 0.452 393 F N 0.678 120.635 119.950 0.011 0.000 2.126 393 F HA -0.143 4.669 4.527 0.475 0.000 0.299 393 F C 2.510 178.316 175.800 0.010 0.000 1.096 393 F CA 1.743 59.750 58.000 0.010 0.000 1.255 393 F CB -0.969 38.036 39.000 0.009 0.000 0.997 393 F HN 0.226 nan 8.300 nan 0.000 0.479 394 E N 0.116 120.440 120.200 0.207 0.000 2.106 394 E HA -0.058 4.580 4.350 0.480 0.000 0.192 394 E C 2.289 178.939 176.600 0.083 0.000 0.984 394 E CA 1.146 57.617 56.400 0.117 0.000 0.806 394 E CB -0.444 29.302 29.700 0.078 0.000 0.750 394 E HN 0.190 nan 8.360 nan 0.000 0.458 395 A N 0.283 123.150 122.820 0.079 0.000 1.940 395 A HA -0.149 4.459 4.320 0.480 0.000 0.219 395 A C 2.146 179.768 177.584 0.062 0.000 1.176 395 A CA 1.239 53.312 52.037 0.060 0.000 0.631 395 A CB -0.660 18.372 19.000 0.054 0.000 0.814 395 A HN 0.311 nan 8.150 nan 0.000 0.446 396 L N -1.257 120.015 121.223 0.082 0.000 2.465 396 L HA -0.058 4.570 4.340 0.480 0.000 0.224 396 L C 2.577 179.471 176.870 0.040 0.000 1.145 396 L CA 0.499 55.377 54.840 0.063 0.000 0.834 396 L CB -0.335 41.769 42.059 0.074 0.000 0.944 396 L HN 0.354 nan 8.230 nan 0.000 0.451 397 R N -0.482 120.044 120.500 0.043 0.000 2.189 397 R HA -0.081 4.547 4.340 0.480 0.000 0.218 397 R C 2.162 178.475 176.300 0.021 0.000 1.074 397 R CA 1.680 57.795 56.100 0.025 0.000 0.991 397 R CB -0.101 30.217 30.300 0.030 0.000 0.883 397 R HN 0.491 nan 8.270 nan 0.000 0.457 398 T N -2.890 111.680 114.554 0.027 0.000 3.042 398 T HA 0.122 4.760 4.350 0.480 0.000 0.245 398 T C 0.817 175.530 174.700 0.022 0.000 1.029 398 T CA 0.043 62.156 62.100 0.022 0.000 1.120 398 T CB 0.274 69.156 68.868 0.024 0.000 0.917 398 T HN -0.083 nan 8.240 nan 0.000 0.467 399 N N 2.346 121.062 118.700 0.028 0.000 2.844 399 N HA 0.297 5.325 4.740 0.480 0.000 0.268 399 N C -2.353 173.175 175.510 0.030 0.000 1.574 399 N CA -1.589 51.478 53.050 0.029 0.000 0.838 399 N CB 1.770 40.277 38.487 0.034 0.000 1.177 399 N HN 0.251 nan 8.380 nan 0.000 0.495 400 P HA -0.087 nan 4.420 nan 0.000 0.225 400 P C 0.601 177.916 177.300 0.024 0.000 1.148 400 P CA 1.135 64.247 63.100 0.020 0.000 0.779 400 P CB 0.668 32.373 31.700 0.009 0.000 0.780 401 E N -0.339 119.876 120.200 0.026 0.000 2.479 401 E HA 0.270 4.907 4.350 0.480 0.000 0.193 401 E C 1.205 177.828 176.600 0.038 0.000 1.049 401 E CA 0.339 56.756 56.400 0.028 0.000 0.870 401 E CB 0.143 29.857 29.700 0.022 0.000 0.944 401 E HN 0.241 nan 8.360 nan 0.000 0.492 402 G N 1.498 110.325 108.800 0.045 0.000 2.428 402 G HA2 -0.071 4.177 3.960 0.480 0.000 0.681 402 G HA3 -0.071 4.177 3.960 0.480 0.000 0.681 402 G C -1.733 173.205 174.900 0.064 0.000 1.340 402 G CA -0.759 44.375 45.100 0.058 0.000 0.915 402 G HN 0.054 nan 8.290 nan 0.000 0.645 403 D N -1.286 119.158 120.400 0.072 0.000 2.421 403 D HA 0.521 5.449 4.640 0.480 0.000 0.254 403 D C 0.970 177.330 176.300 0.099 0.000 1.238 403 D CA -0.538 53.509 54.000 0.079 0.000 0.919 403 D CB 0.985 41.820 40.800 0.057 0.000 1.152 403 D HN 0.580 nan 8.370 nan 0.000 0.552 404 H N 3.438 122.519 119.070 0.018 0.000 2.352 404 H HA -0.106 4.738 4.556 0.480 0.000 0.299 404 H C 1.835 177.171 175.328 0.014 0.000 1.097 404 H CA 2.414 58.472 56.048 0.016 0.000 1.311 404 H CB 0.345 30.114 29.762 0.013 0.000 1.377 404 H HN 0.449 nan 8.280 nan 0.000 0.504 405 A N -0.808 122.052 122.820 0.065 0.000 1.865 405 A HA -0.214 4.394 4.320 0.480 0.000 0.217 405 A C 2.542 180.096 177.584 -0.050 0.000 1.191 405 A CA 2.308 54.343 52.037 -0.004 0.000 0.623 405 A CB -1.143 17.880 19.000 0.038 0.000 0.826 405 A HN 0.560 nan 8.150 nan 0.000 0.444 406 T N -0.176 114.367 114.554 -0.018 0.000 2.777 406 T HA -0.115 4.523 4.350 0.480 0.000 0.266 406 T C 1.783 176.459 174.700 -0.040 0.000 1.040 406 T CA 1.682 63.771 62.100 -0.018 0.000 1.141 406 T CB -0.259 68.613 68.868 0.007 0.000 0.868 406 T HN 0.663 nan 8.240 nan 0.000 0.444 407 E N 0.638 120.806 120.200 -0.053 0.000 2.077 407 E HA -0.125 4.513 4.350 0.480 0.000 0.193 407 E C 2.570 179.108 176.600 -0.103 0.000 0.989 407 E CA 0.770 57.134 56.400 -0.059 0.000 0.800 407 E CB -0.017 29.659 29.700 -0.041 0.000 0.746 407 E HN 0.281 nan 8.360 nan 0.000 0.452 408 Q N 0.188 119.871 119.800 -0.196 0.000 2.172 408 Q HA -0.079 4.549 4.340 0.480 0.000 0.200 408 Q C 2.025 177.962 176.000 -0.105 0.000 0.964 408 Q CA 0.891 56.575 55.803 -0.198 0.000 0.855 408 Q CB -0.133 28.398 28.738 -0.346 0.000 0.918 408 Q HN 0.210 nan 8.270 nan 0.000 0.444 409 R N 0.118 120.568 120.500 -0.083 0.000 2.075 409 R HA -0.057 4.571 4.340 0.480 0.000 0.232 409 R C 2.053 178.335 176.300 -0.030 0.000 1.126 409 R CA 1.000 57.071 56.100 -0.048 0.000 0.963 409 R CB 0.060 30.338 30.300 -0.036 0.000 0.858 409 R HN 0.041 nan 8.270 nan 0.000 0.435 410 V N 1.113 121.009 119.914 -0.031 0.000 2.427 410 V HA -0.196 4.211 4.120 0.480 0.000 0.248 410 V C 2.518 178.613 176.094 0.001 0.000 1.051 410 V CA 1.968 64.257 62.300 -0.019 0.000 1.048 410 V CB -0.605 31.204 31.823 -0.024 0.000 0.666 410 V HN 0.385 nan 8.190 nan 0.000 0.456 411 R N -0.088 120.411 120.500 -0.001 0.000 2.096 411 R HA -0.148 4.479 4.340 0.480 0.000 0.235 411 R C 2.464 178.806 176.300 0.071 0.000 1.127 411 R CA 1.526 57.645 56.100 0.031 0.000 0.968 411 R CB -0.125 30.181 30.300 0.010 0.000 0.861 411 R HN 0.390 nan 8.270 nan 0.000 0.440 412 R N -0.069 120.449 120.500 0.031 0.000 2.115 412 R HA -0.045 4.583 4.340 0.480 0.000 0.226 412 R C 1.993 178.351 176.300 0.097 0.000 1.100 412 R CA 1.504 57.627 56.100 0.039 0.000 0.980 412 R CB 0.052 30.337 30.300 -0.025 0.000 0.875 412 R HN 0.349 nan 8.270 nan 0.000 0.445 413 E N 0.126 120.360 120.200 0.057 0.000 2.152 413 E HA -0.103 4.534 4.350 0.480 0.000 0.192 413 E C 1.769 178.407 176.600 0.064 0.000 0.983 413 E CA 0.572 57.000 56.400 0.048 0.000 0.818 413 E CB 0.163 29.867 29.700 0.007 0.000 0.758 413 E HN 0.240 nan 8.360 nan 0.000 0.467 414 I N 0.524 121.139 120.570 0.075 0.000 2.353 414 I HA -0.210 4.248 4.170 0.480 0.000 0.248 414 I C 2.220 178.408 176.117 0.118 0.000 1.119 414 I CA 1.038 62.380 61.300 0.070 0.000 1.417 414 I CB -0.650 37.388 38.000 0.064 0.000 1.078 414 I HN 0.105 nan 8.210 nan 0.000 0.421 415 F N 2.030 121.994 119.950 0.023 0.000 2.134 415 F HA -0.209 4.606 4.527 0.481 0.000 0.299 415 F C 2.510 178.335 175.800 0.043 0.000 1.097 415 F CA 1.792 59.812 58.000 0.034 0.000 1.264 415 F CB -0.030 38.982 39.000 0.020 0.000 1.001 415 F HN 0.018 nan 8.300 nan 0.000 0.479 416 A N 0.038 123.044 122.820 0.309 0.000 1.969 416 A HA -0.121 4.487 4.320 0.480 0.000 0.218 416 A C 2.001 179.644 177.584 0.097 0.000 1.169 416 A CA 1.495 53.658 52.037 0.210 0.000 0.635 416 A CB -1.046 18.048 19.000 0.155 0.000 0.810 416 A HN 0.504 nan 8.150 nan 0.000 0.445 417 L N -0.399 120.871 121.223 0.079 0.000 2.056 417 L HA -0.108 4.520 4.340 0.480 0.000 0.207 417 L C 2.295 179.292 176.870 0.211 0.000 1.078 417 L CA 2.157 57.047 54.840 0.084 0.000 0.749 417 L CB -0.927 41.110 42.059 -0.038 0.000 0.901 417 L HN 0.405 nan 8.230 nan 0.000 0.433 418 C N -0.239 119.136 119.300 0.125 0.000 2.432 418 C HA -0.085 4.663 4.460 0.480 0.000 0.280 418 C C 2.634 177.642 174.990 0.029 0.000 1.353 418 C CA 0.819 59.911 59.018 0.124 0.000 1.766 418 C CB -0.999 26.715 27.740 -0.044 0.000 1.924 418 C HN 0.659 nan 8.230 nan 0.000 0.509 419 E N 0.618 120.773 120.200 -0.075 0.000 2.274 419 E HA -0.117 4.520 4.350 0.480 0.000 0.194 419 E C 2.175 178.745 176.600 -0.050 0.000 0.996 419 E CA 0.712 57.041 56.400 -0.119 0.000 0.840 419 E CB 0.007 29.654 29.700 -0.089 0.000 0.772 419 E HN 0.584 nan 8.360 nan 0.000 0.491 420 R N -0.867 119.632 120.500 -0.002 0.000 2.276 420 R HA 0.048 4.675 4.340 0.480 0.000 0.196 420 R C -0.092 175.924 176.300 -0.474 0.000 0.961 420 R CA 0.319 56.305 56.100 -0.190 0.000 1.024 420 R CB 0.352 30.550 30.300 -0.170 0.000 0.940 420 R HN 0.083 nan 8.270 nan 0.000 0.480 421 F N 1.566 121.530 119.950 0.024 0.000 2.584 421 F HA 0.298 5.115 4.527 0.485 0.000 0.328 421 F C -2.208 173.551 175.800 -0.069 0.000 1.407 421 F CA -2.515 55.491 58.000 0.011 0.000 1.145 421 F CB 1.186 40.252 39.000 0.111 0.000 1.440 421 F HN -0.192 nan 8.300 nan 0.000 0.580 422 P HA 0.193 nan 4.420 nan 0.000 0.271 422 P C -0.160 177.105 177.300 -0.058 0.000 1.218 422 P CA -0.011 63.070 63.100 -0.031 0.000 0.780 422 P CB 1.761 33.436 31.700 -0.041 0.000 0.901 423 I N -0.279 120.242 120.570 -0.081 0.000 2.577 423 I HA 0.460 4.917 4.170 0.480 0.000 0.305 423 I C -0.360 175.721 176.117 -0.060 0.000 0.986 423 I CA -0.960 60.227 61.300 -0.188 0.000 1.189 423 I CB 0.467 38.301 38.000 -0.276 0.000 1.355 423 I HN 0.312 nan 8.210 nan 0.000 0.476 424 Y N 0.000 120.285 120.300 -0.025 0.000 2.660 424 Y HA 0.000 4.836 4.550 0.477 0.000 0.201 424 Y CA 0.000 58.087 58.100 -0.021 0.000 1.940 424 Y CB 0.000 38.448 38.460 -0.020 0.000 1.050 424 Y HN 0.000 nan 8.280 nan 0.000 0.758