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 1w5q_1_A DATA FIRST_RESID 6 DATA SEQUENCE ANRAYPYTRL RRNRRDDFSR RLVRENVLTV DDLILPVFVL DGVNQRESIP DATA SEQUENCE SMPGVERLSI DQLLIEAEEW VALGIPALAL FPVTPVEKKS LDAAEAYNPE DATA SEQUENCE GIAQRATRAL RERFPELGII TDVCLCEFTT HGQCGILDDD GYVLNDVSID DATA SEQUENCE VLVRQALSHA EAGAQVVAPS DMMDGRIGAI REALESAGHT NVRVMAYSAK DATA SEQUENCE YASAYYGPFR DAXXXXXXXX XXNRATYQMD PANSDEALHE VAADLAEGAD DATA SEQUENCE MVMVKPGMPY LDIVRRVKDE FRAPTFVYQV SGEYAMHMGA IQNGWLAESV DATA SEQUENCE ILESLTAFKR AGADGILTYF AKQAAEQLRR G 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.573 177.584 -0.018 0.000 1.274 6 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 6 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 7 N N 0.222 118.912 118.700 -0.017 0.000 2.708 7 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 7 N C -0.179 175.317 175.510 -0.025 0.000 1.097 7 N CA 1.376 54.411 53.050 -0.025 0.000 0.710 7 N CB -1.085 37.376 38.487 -0.043 0.000 1.032 7 N HN 0.825 nan 8.380 nan 0.000 0.551 8 R N 0.538 121.036 120.500 -0.004 0.000 2.401 8 R HA 0.527 4.867 4.340 -0.000 0.000 0.299 8 R C 0.402 176.726 176.300 0.039 0.000 1.064 8 R CA 0.355 56.464 56.100 0.015 0.000 1.000 8 R CB 0.857 31.172 30.300 0.026 0.000 0.973 8 R HN 0.278 nan 8.270 nan 0.000 0.438 9 A N 3.149 126.009 122.820 0.066 0.000 2.455 9 A HA 0.241 4.561 4.320 -0.000 0.000 0.300 9 A C -1.437 176.273 177.584 0.209 0.000 1.040 9 A CA -0.768 51.340 52.037 0.120 0.000 0.697 9 A CB 0.869 19.922 19.000 0.087 0.000 1.265 9 A HN 0.744 nan 8.150 nan 0.000 0.407 10 Y N 4.369 124.720 120.300 0.086 0.000 2.597 10 Y HA 0.350 4.900 4.550 0.000 0.000 0.336 10 Y C -1.074 174.898 175.900 0.121 0.000 1.216 10 Y CA -0.327 57.824 58.100 0.084 0.000 1.463 10 Y CB 0.950 39.434 38.460 0.041 0.000 1.303 10 Y HN 0.538 nan 8.280 nan 0.000 0.576 11 P HA 0.009 nan 4.420 nan 0.000 0.261 11 P C 0.455 177.565 177.300 -0.316 0.000 1.268 11 P CA 0.581 63.199 63.100 -0.804 0.000 0.833 11 P CB 0.116 31.182 31.700 -1.056 0.000 1.231 12 Y N 1.262 121.465 120.300 -0.160 0.000 2.128 12 Y HA -0.091 4.459 4.550 -0.000 0.000 0.284 12 Y C 1.288 177.162 175.900 -0.044 0.000 1.154 12 Y CA 1.307 59.358 58.100 -0.081 0.000 1.149 12 Y CB -1.311 37.120 38.460 -0.048 0.000 0.976 12 Y HN -0.126 nan 8.280 nan 0.000 0.505 13 T N 2.737 117.390 114.554 0.164 0.000 2.744 13 T HA 0.446 4.796 4.350 -0.000 0.000 0.291 13 T C -0.230 174.542 174.700 0.119 0.000 0.957 13 T CA -0.609 61.557 62.100 0.112 0.000 1.002 13 T CB 0.471 69.401 68.868 0.103 0.000 0.919 13 T HN 0.061 nan 8.240 nan 0.000 0.468 14 R N 3.295 123.847 120.500 0.088 0.000 2.422 14 R HA 0.332 4.672 4.340 -0.000 0.000 0.307 14 R C 0.765 177.103 176.300 0.063 0.000 1.004 14 R CA -0.485 55.680 56.100 0.109 0.000 0.882 14 R CB 1.045 31.393 30.300 0.080 0.000 1.164 14 R HN 0.576 nan 8.270 nan 0.000 0.489 15 L N 1.963 123.220 121.223 0.057 0.000 2.456 15 L HA -0.050 4.290 4.340 -0.000 0.000 0.224 15 L C 1.938 178.812 176.870 0.008 0.000 1.148 15 L CA 1.112 55.967 54.840 0.024 0.000 0.825 15 L CB -0.191 41.879 42.059 0.017 0.000 0.937 15 L HN 0.415 nan 8.230 nan 0.000 0.450 16 R N -0.140 120.370 120.500 0.016 0.000 2.235 16 R HA -0.054 4.286 4.340 -0.000 0.000 0.213 16 R C 2.234 178.528 176.300 -0.011 0.000 1.059 16 R CA 0.479 56.579 56.100 0.001 0.000 0.997 16 R CB -0.107 30.199 30.300 0.010 0.000 0.884 16 R HN 0.409 nan 8.270 nan 0.000 0.462 17 R N 0.459 120.956 120.500 -0.005 0.000 2.073 17 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 17 R C 1.608 177.878 176.300 -0.050 0.000 1.134 17 R CA 1.204 57.295 56.100 -0.015 0.000 0.952 17 R CB -0.312 29.987 30.300 -0.002 0.000 0.850 17 R HN 0.198 nan 8.270 nan 0.000 0.433 18 N N 0.852 119.516 118.700 -0.059 0.000 2.381 18 N HA -0.085 4.655 4.740 -0.000 0.000 0.182 18 N C 1.396 176.825 175.510 -0.135 0.000 1.025 18 N CA 0.878 53.862 53.050 -0.109 0.000 0.888 18 N CB -0.044 38.393 38.487 -0.083 0.000 0.965 18 N HN 0.256 nan 8.380 nan 0.000 0.438 19 R N 0.256 120.703 120.500 -0.088 0.000 2.307 19 R HA 0.082 4.422 4.340 -0.000 0.000 0.199 19 R C 1.707 177.958 176.300 -0.082 0.000 1.000 19 R CA 0.120 56.172 56.100 -0.081 0.000 1.023 19 R CB 0.112 30.382 30.300 -0.049 0.000 0.908 19 R HN 0.013 nan 8.270 nan 0.000 0.473 20 R N 1.260 121.709 120.500 -0.085 0.000 2.115 20 R HA -0.022 4.318 4.340 -0.000 0.000 0.230 20 R C -0.272 175.998 176.300 -0.050 0.000 1.111 20 R CA 1.311 57.381 56.100 -0.049 0.000 0.976 20 R CB 0.168 30.452 30.300 -0.026 0.000 0.870 20 R HN 0.065 nan 8.270 nan 0.000 0.445 21 D N -1.427 118.903 120.400 -0.116 0.000 2.601 21 D HA 0.050 4.690 4.640 -0.000 0.000 0.230 21 D C -0.390 175.821 176.300 -0.149 0.000 1.106 21 D CA -0.443 53.511 54.000 -0.075 0.000 0.873 21 D CB 1.727 42.547 40.800 0.035 0.000 1.515 21 D HN -0.090 nan 8.370 nan 0.000 0.468 22 D N 0.521 120.900 120.400 -0.034 0.000 2.123 22 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 22 D C 1.936 178.204 176.300 -0.053 0.000 0.992 22 D CA 1.462 55.446 54.000 -0.028 0.000 0.833 22 D CB -0.077 40.743 40.800 0.034 0.000 0.954 22 D HN 0.465 nan 8.370 nan 0.000 0.455 23 F N 0.745 120.695 119.950 0.000 0.000 2.126 23 F HA -0.126 4.401 4.527 0.000 0.000 0.299 23 F C 2.313 178.114 175.800 0.001 0.000 1.096 23 F CA 1.737 59.737 58.000 0.000 0.000 1.255 23 F CB -1.166 37.834 39.000 0.001 0.000 0.997 23 F HN 0.022 nan 8.300 nan 0.000 0.479 24 S N 0.537 115.450 115.700 -1.312 0.000 2.414 24 S HA -0.018 4.452 4.470 -0.000 0.000 0.227 24 S C 1.968 176.348 174.600 -0.365 0.000 1.022 24 S CA 0.420 58.087 58.200 -0.889 0.000 0.958 24 S CB -0.680 61.938 63.200 -0.970 0.000 0.797 24 S HN 0.495 nan 8.310 nan 0.000 0.493 25 R N 1.352 121.679 120.500 -0.288 0.000 2.091 25 R HA 0.034 4.374 4.340 -0.000 0.000 0.238 25 R C 2.730 178.972 176.300 -0.097 0.000 1.136 25 R CA 1.616 57.627 56.100 -0.149 0.000 0.959 25 R CB -0.307 29.928 30.300 -0.109 0.000 0.856 25 R HN 0.444 nan 8.270 nan 0.000 0.437 26 R N 0.471 120.924 120.500 -0.078 0.000 2.092 26 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 26 R C 2.379 178.670 176.300 -0.015 0.000 1.119 26 R CA 1.053 57.138 56.100 -0.026 0.000 0.970 26 R CB -0.313 29.997 30.300 0.016 0.000 0.864 26 R HN 0.197 nan 8.270 nan 0.000 0.440 27 L N 0.495 121.707 121.223 -0.018 0.000 2.083 27 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 27 L C 2.264 179.127 176.870 -0.012 0.000 1.083 27 L CA 1.057 55.902 54.840 0.008 0.000 0.752 27 L CB -0.327 41.752 42.059 0.033 0.000 0.899 27 L HN 0.176 nan 8.230 nan 0.000 0.433 28 V N -2.884 117.006 119.914 -0.039 0.000 3.608 28 V HA 0.073 4.193 4.120 -0.000 0.000 0.269 28 V C 1.301 177.377 176.094 -0.029 0.000 1.245 28 V CA -0.278 62.003 62.300 -0.033 0.000 1.138 28 V CB -0.614 31.182 31.823 -0.045 0.000 0.841 28 V HN 0.256 nan 8.190 nan 0.000 0.451 29 R N 1.416 121.898 120.500 -0.029 0.000 2.502 29 R HA 0.016 4.356 4.340 -0.000 0.000 0.292 29 R C 0.986 177.275 176.300 -0.018 0.000 0.998 29 R CA 0.616 56.701 56.100 -0.025 0.000 1.056 29 R CB 0.317 30.603 30.300 -0.023 0.000 0.939 29 R HN 0.585 nan 8.270 nan 0.000 0.411 30 E N 2.402 122.590 120.200 -0.018 0.000 2.299 30 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 30 E C -0.195 176.398 176.600 -0.013 0.000 0.998 30 E CA 0.500 56.891 56.400 -0.014 0.000 0.851 30 E CB 0.264 29.955 29.700 -0.016 0.000 0.795 30 E HN 0.554 nan 8.360 nan 0.000 0.492 31 N N 0.156 118.847 118.700 -0.014 0.000 2.264 31 N HA 0.277 5.017 4.740 -0.000 0.000 0.288 31 N C -1.232 174.271 175.510 -0.012 0.000 1.094 31 N CA -0.366 52.676 53.050 -0.012 0.000 0.817 31 N CB 2.966 41.445 38.487 -0.014 0.000 1.604 31 N HN -0.136 nan 8.380 nan 0.000 0.473 32 V N -1.038 118.871 119.914 -0.008 0.000 2.841 32 V HA 0.613 4.733 4.120 -0.000 0.000 0.310 32 V C -0.643 175.448 176.094 -0.004 0.000 1.090 32 V CA -1.012 61.284 62.300 -0.006 0.000 0.930 32 V CB 1.975 33.796 31.823 -0.004 0.000 1.014 32 V HN 0.519 nan 8.190 nan 0.000 0.425 33 L N 4.077 125.299 121.223 -0.001 0.000 2.326 33 L HA 0.868 5.208 4.340 -0.000 0.000 0.278 33 L C 0.477 177.349 176.870 0.004 0.000 1.092 33 L CA 1.056 55.898 54.840 0.004 0.000 0.810 33 L CB 1.506 43.570 42.059 0.009 0.000 1.153 33 L HN 1.260 nan 8.230 nan 0.000 0.439 34 T N 0.747 115.303 114.554 0.004 0.000 2.864 34 T HA 0.407 4.757 4.350 -0.000 0.000 0.289 34 T C 1.020 175.724 174.700 0.007 0.000 1.082 34 T CA -0.264 61.839 62.100 0.006 0.000 1.009 34 T CB 0.988 69.859 68.868 0.005 0.000 1.234 34 T HN 0.267 nan 8.240 nan 0.000 0.526 35 V N 0.872 120.791 119.914 0.009 0.000 2.469 35 V HA -0.111 4.009 4.120 -0.000 0.000 0.251 35 V C 2.212 178.307 176.094 0.002 0.000 1.064 35 V CA 1.950 64.255 62.300 0.008 0.000 1.066 35 V CB -0.971 30.860 31.823 0.013 0.000 0.667 35 V HN 0.847 nan 8.190 nan 0.000 0.461 36 D N 0.344 120.746 120.400 0.004 0.000 2.311 36 D HA -0.126 4.514 4.640 -0.000 0.000 0.212 36 D C 1.490 177.791 176.300 0.002 0.000 0.972 36 D CA 1.065 55.068 54.000 0.005 0.000 0.887 36 D CB -0.248 40.555 40.800 0.006 0.000 0.915 36 D HN 0.489 nan 8.370 nan 0.000 0.497 37 D N -0.318 120.078 120.400 -0.007 0.000 2.339 37 D HA 0.081 4.721 4.640 -0.000 0.000 0.217 37 D C 0.422 176.710 176.300 -0.019 0.000 1.050 37 D CA 0.063 54.051 54.000 -0.020 0.000 0.856 37 D CB 0.776 41.565 40.800 -0.020 0.000 0.922 37 D HN 0.220 nan 8.370 nan 0.000 0.518 38 L N 1.102 122.312 121.223 -0.022 0.000 2.322 38 L HA 0.497 4.837 4.340 -0.000 0.000 0.281 38 L C -0.200 176.620 176.870 -0.085 0.000 1.014 38 L CA -0.612 54.198 54.840 -0.050 0.000 0.815 38 L CB 2.206 44.241 42.059 -0.039 0.000 1.247 38 L HN -0.326 nan 8.230 nan 0.000 0.421 39 I N 3.930 124.418 120.570 -0.137 0.000 2.436 39 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 39 I C -0.799 175.135 176.117 -0.305 0.000 1.010 39 I CA -0.666 60.512 61.300 -0.204 0.000 1.098 39 I CB 2.411 40.289 38.000 -0.203 0.000 1.266 39 I HN 0.353 nan 8.210 nan 0.000 0.434 40 L N 9.836 130.842 121.223 -0.362 0.000 2.257 40 L HA 0.580 4.920 4.340 -0.000 0.000 0.290 40 L C -2.493 174.086 176.870 -0.485 0.000 1.044 40 L CA -1.749 52.800 54.840 -0.485 0.000 0.810 40 L CB 0.680 42.331 42.059 -0.679 0.000 1.193 40 L HN 0.239 nan 8.230 nan 0.000 0.425 41 P HA 0.223 nan 4.420 nan 0.000 0.276 41 P C -1.216 175.886 177.300 -0.329 0.000 1.235 41 P CA -0.150 62.733 63.100 -0.362 0.000 0.772 41 P CB 1.194 32.573 31.700 -0.536 0.000 0.871 42 V N 4.230 124.018 119.914 -0.209 0.000 2.628 42 V HA 0.416 4.536 4.120 -0.000 0.000 0.306 42 V C -0.258 175.755 176.094 -0.135 0.000 1.045 42 V CA -0.522 61.679 62.300 -0.166 0.000 0.905 42 V CB 1.179 32.957 31.823 -0.074 0.000 0.997 42 V HN 0.292 nan 8.190 nan 0.000 0.436 43 F N 2.862 122.900 119.950 0.147 0.000 2.410 43 F HA 0.603 5.130 4.527 0.000 0.000 0.349 43 F C 0.169 176.010 175.800 0.069 0.000 1.117 43 F CA -0.673 57.380 58.000 0.088 0.000 1.104 43 F CB 1.590 40.572 39.000 -0.030 0.000 1.122 43 F HN 0.148 nan 8.300 nan 0.000 0.483 44 V N 5.438 125.499 119.914 0.246 0.000 2.409 44 V HA 0.430 4.550 4.120 -0.000 0.000 0.291 44 V C -0.016 176.145 176.094 0.112 0.000 1.020 44 V CA -0.849 61.542 62.300 0.151 0.000 0.848 44 V CB 1.511 33.400 31.823 0.111 0.000 0.990 44 V HN 0.558 nan 8.190 nan 0.000 0.430 45 L N 2.593 123.866 121.223 0.084 0.000 2.375 45 L HA 0.566 4.906 4.340 -0.000 0.000 0.268 45 L C 0.307 177.203 176.870 0.044 0.000 1.058 45 L CA -0.563 54.306 54.840 0.049 0.000 0.803 45 L CB 1.190 43.269 42.059 0.034 0.000 1.212 45 L HN 0.542 nan 8.230 nan 0.000 0.451 46 D N 0.008 120.427 120.400 0.031 0.000 2.377 46 D HA 0.490 5.130 4.640 -0.000 0.000 0.245 46 D C 0.375 176.688 176.300 0.021 0.000 1.196 46 D CA 1.179 55.196 54.000 0.028 0.000 0.962 46 D CB 1.376 42.189 40.800 0.022 0.000 1.127 46 D HN 0.712 nan 8.370 nan 0.000 0.471 47 G N -0.676 108.136 108.800 0.020 0.000 2.627 47 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.214 47 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.214 47 G C -1.165 173.745 174.900 0.016 0.000 1.331 47 G CA -0.208 44.900 45.100 0.014 0.000 0.891 47 G HN 0.651 nan 8.290 nan 0.000 0.539 48 V N 0.169 120.090 119.914 0.012 0.000 2.789 48 V HA 0.669 4.789 4.120 -0.000 0.000 0.311 48 V C 0.655 176.755 176.094 0.009 0.000 1.073 48 V CA 0.304 62.610 62.300 0.011 0.000 0.921 48 V CB 1.708 33.536 31.823 0.008 0.000 1.009 48 V HN 1.434 nan 8.190 nan 0.000 0.426 49 N N 2.007 120.713 118.700 0.009 0.000 2.740 49 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 49 N C -0.385 175.130 175.510 0.009 0.000 1.062 49 N CA 0.570 53.625 53.050 0.008 0.000 0.704 49 N CB -0.434 38.055 38.487 0.004 0.000 0.968 49 N HN 0.655 nan 8.380 nan 0.000 0.547 50 Q N 0.617 120.425 119.800 0.014 0.000 2.293 50 Q HA 0.527 4.867 4.340 -0.000 0.000 0.261 50 Q C -0.072 175.940 176.000 0.020 0.000 0.960 50 Q CA -0.104 55.708 55.803 0.014 0.000 0.882 50 Q CB 1.870 30.616 28.738 0.013 0.000 1.275 50 Q HN 0.264 nan 8.270 nan 0.000 0.445 51 R N 1.496 122.006 120.500 0.016 0.000 2.510 51 R HA 0.416 4.756 4.340 -0.000 0.000 0.287 51 R C -0.866 175.442 176.300 0.013 0.000 1.084 51 R CA -0.400 55.714 56.100 0.023 0.000 0.934 51 R CB 2.007 32.321 30.300 0.024 0.000 1.201 51 R HN 0.515 nan 8.270 nan 0.000 0.431 52 E N 1.373 121.580 120.200 0.011 0.000 2.224 52 E HA 0.301 4.651 4.350 -0.000 0.000 0.265 52 E C -0.808 175.785 176.600 -0.011 0.000 0.878 52 E CA -0.602 55.792 56.400 -0.010 0.000 0.759 52 E CB 2.409 32.089 29.700 -0.034 0.000 1.164 52 E HN 0.348 nan 8.360 nan 0.000 0.414 53 S N 2.174 117.865 115.700 -0.014 0.000 2.592 53 S HA 0.320 4.790 4.470 -0.000 0.000 0.271 53 S C 0.197 174.768 174.600 -0.049 0.000 1.326 53 S CA -0.325 57.865 58.200 -0.016 0.000 1.024 53 S CB 0.374 63.571 63.200 -0.005 0.000 0.921 53 S HN 0.344 nan 8.310 nan 0.000 0.527 54 I N 3.723 124.258 120.570 -0.057 0.000 2.354 54 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 54 I C -1.823 174.260 176.117 -0.057 0.000 1.007 54 I CA -2.198 59.044 61.300 -0.097 0.000 1.167 54 I CB 1.718 39.622 38.000 -0.160 0.000 1.320 54 I HN 0.423 nan 8.210 nan 0.000 0.458 55 P HA -0.153 nan 4.420 nan 0.000 0.216 55 P C 1.347 178.637 177.300 -0.017 0.000 1.150 55 P CA 1.134 64.217 63.100 -0.029 0.000 0.837 55 P CB 0.143 31.823 31.700 -0.033 0.000 0.786 56 S N -2.282 113.401 115.700 -0.029 0.000 2.607 56 S HA 0.110 4.580 4.470 -0.000 0.000 0.224 56 S C 0.871 175.489 174.600 0.029 0.000 0.969 56 S CA 0.299 58.496 58.200 -0.005 0.000 0.927 56 S CB -0.884 62.308 63.200 -0.014 0.000 0.772 56 S HN 0.059 nan 8.310 nan 0.000 0.533 57 M N 1.630 121.247 119.600 0.028 0.000 2.400 57 M HA 0.356 4.836 4.480 -0.000 0.000 0.241 57 M C -3.126 173.270 176.300 0.159 0.000 1.158 57 M CA -1.673 53.696 55.300 0.115 0.000 0.613 57 M CB 1.734 34.282 32.600 -0.087 0.000 1.615 57 M HN -0.174 nan 8.290 nan 0.000 0.371 58 P HA 0.050 nan 4.420 nan 0.000 0.260 58 P C 1.036 178.460 177.300 0.206 0.000 1.172 58 P CA 1.495 64.677 63.100 0.138 0.000 0.760 58 P CB 0.496 32.247 31.700 0.084 0.000 0.773 59 G N 1.304 110.185 108.800 0.136 0.000 2.176 59 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.253 59 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.253 59 G C -0.021 174.949 174.900 0.116 0.000 0.979 59 G CA -0.163 45.026 45.100 0.148 0.000 0.641 59 G HN 0.534 nan 8.290 nan 0.000 0.530 60 V N 0.699 120.645 119.914 0.053 0.000 2.483 60 V HA 0.669 4.789 4.120 -0.000 0.000 0.295 60 V C 0.089 176.211 176.094 0.046 0.000 1.035 60 V CA -0.628 61.674 62.300 0.003 0.000 0.896 60 V CB 1.788 33.511 31.823 -0.167 0.000 0.986 60 V HN 0.354 nan 8.190 nan 0.000 0.447 61 E N 2.965 123.224 120.200 0.099 0.000 2.266 61 E HA 0.513 4.863 4.350 -0.000 0.000 0.268 61 E C -0.897 175.792 176.600 0.148 0.000 0.879 61 E CA -0.974 55.482 56.400 0.094 0.000 0.762 61 E CB 2.455 32.212 29.700 0.095 0.000 1.199 61 E HN 0.540 nan 8.360 nan 0.000 0.422 62 R N 1.806 122.366 120.500 0.099 0.000 2.590 62 R HA 0.357 4.697 4.340 -0.000 0.000 0.274 62 R C -0.361 176.004 176.300 0.108 0.000 1.061 62 R CA 0.228 56.401 56.100 0.121 0.000 1.081 62 R CB 0.335 30.647 30.300 0.020 0.000 0.984 62 R HN 0.315 nan 8.270 nan 0.000 0.448 63 L N 1.172 122.473 121.223 0.130 0.000 2.431 63 L HA 0.339 4.679 4.340 -0.000 0.000 0.266 63 L C 0.123 177.045 176.870 0.086 0.000 0.978 63 L CA -0.978 53.923 54.840 0.101 0.000 0.822 63 L CB 2.249 44.384 42.059 0.126 0.000 1.310 63 L HN 0.759 nan 8.230 nan 0.000 0.409 64 S N 1.117 116.852 115.700 0.059 0.000 2.596 64 S HA 0.329 4.799 4.470 -0.000 0.000 0.260 64 S C 1.173 175.807 174.600 0.056 0.000 1.336 64 S CA -0.552 57.679 58.200 0.051 0.000 0.993 64 S CB 0.965 64.185 63.200 0.033 0.000 0.923 64 S HN 0.544 nan 8.310 nan 0.000 0.567 65 I N 1.527 122.127 120.570 0.051 0.000 2.226 65 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 65 I C 2.508 178.653 176.117 0.047 0.000 1.100 65 I CA 1.790 63.122 61.300 0.055 0.000 1.374 65 I CB -0.638 37.390 38.000 0.047 0.000 1.057 65 I HN 0.849 nan 8.210 nan 0.000 0.413 66 D N 0.684 121.103 120.400 0.031 0.000 2.133 66 D HA -0.264 4.376 4.640 -0.000 0.000 0.195 66 D C 1.818 178.128 176.300 0.015 0.000 0.997 66 D CA 1.426 55.439 54.000 0.020 0.000 0.840 66 D CB -0.557 40.250 40.800 0.012 0.000 0.947 66 D HN 0.379 nan 8.370 nan 0.000 0.452 67 Q N -0.081 119.729 119.800 0.017 0.000 2.172 67 Q HA 0.015 4.355 4.340 -0.000 0.000 0.200 67 Q C 2.473 178.465 176.000 -0.015 0.000 0.964 67 Q CA 0.194 55.998 55.803 0.001 0.000 0.855 67 Q CB -0.460 28.286 28.738 0.014 0.000 0.918 67 Q HN 0.327 nan 8.270 nan 0.000 0.444 68 L N 0.691 121.933 121.223 0.031 0.000 2.046 68 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 68 L C 2.088 178.955 176.870 -0.006 0.000 1.077 68 L CA 1.422 56.291 54.840 0.048 0.000 0.747 68 L CB -0.603 41.534 42.059 0.129 0.000 0.896 68 L HN 0.121 nan 8.230 nan 0.000 0.432 69 L N -1.117 120.141 121.223 0.057 0.000 2.079 69 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 69 L C 2.473 179.391 176.870 0.079 0.000 1.081 69 L CA 1.496 56.421 54.840 0.141 0.000 0.752 69 L CB -0.560 41.571 42.059 0.118 0.000 0.896 69 L HN 0.270 nan 8.230 nan 0.000 0.433 70 I N -0.599 119.955 120.570 -0.027 0.000 2.202 70 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 70 I C 2.589 178.568 176.117 -0.229 0.000 1.091 70 I CA 1.080 62.335 61.300 -0.075 0.000 1.368 70 I CB -0.291 37.668 38.000 -0.069 0.000 1.058 70 I HN 0.242 nan 8.210 nan 0.000 0.410 71 E N 0.927 120.886 120.200 -0.401 0.000 2.153 71 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 71 E C 2.292 178.070 176.600 -1.370 0.000 0.988 71 E CA 1.310 57.210 56.400 -0.833 0.000 0.811 71 E CB -0.320 28.832 29.700 -0.914 0.000 0.746 71 E HN 0.507 nan 8.360 nan 0.000 0.466 72 A N 1.544 123.749 122.820 -1.025 0.000 1.972 72 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 72 A C 2.110 179.276 177.584 -0.697 0.000 1.169 72 A CA 1.505 53.075 52.037 -0.777 0.000 0.635 72 A CB -0.457 18.260 19.000 -0.472 0.000 0.810 72 A HN 0.254 nan 8.150 nan 0.000 0.446 73 E N -0.046 119.924 120.200 -0.384 0.000 2.118 73 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 73 E C 1.806 178.312 176.600 -0.156 0.000 0.992 73 E CA 1.530 57.862 56.400 -0.113 0.000 0.804 73 E CB -0.111 29.653 29.700 0.106 0.000 0.741 73 E HN 0.776 nan 8.360 nan 0.000 0.458 74 E N -0.702 119.351 120.200 -0.246 0.000 2.112 74 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 74 E C 1.870 178.451 176.600 -0.032 0.000 0.979 74 E CA 0.569 56.873 56.400 -0.161 0.000 0.814 74 E CB -0.076 29.490 29.700 -0.223 0.000 0.762 74 E HN 0.427 nan 8.360 nan 0.000 0.460 75 W N 0.529 121.762 121.300 -0.112 0.000 2.358 75 W HA -0.123 4.537 4.660 -0.000 0.000 0.303 75 W C 2.163 178.600 176.519 -0.137 0.000 1.208 75 W CA 0.358 57.632 57.345 -0.119 0.000 1.274 75 W CB -1.192 28.177 29.460 -0.151 0.000 1.138 75 W HN -0.053 nan 8.180 nan 0.000 0.515 76 V N 1.093 121.003 119.914 -0.006 0.000 2.295 76 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 76 V C 2.589 178.688 176.094 0.008 0.000 1.049 76 V CA 2.412 64.680 62.300 -0.054 0.000 1.024 76 V CB -1.590 30.122 31.823 -0.184 0.000 0.648 76 V HN 0.134 nan 8.190 nan 0.000 0.447 77 A N -0.518 122.307 122.820 0.008 0.000 1.978 77 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 77 A C 2.122 179.728 177.584 0.038 0.000 1.170 77 A CA 1.642 53.695 52.037 0.027 0.000 0.636 77 A CB -0.517 18.495 19.000 0.019 0.000 0.810 77 A HN 0.537 nan 8.150 nan 0.000 0.448 78 L N -1.490 119.766 121.223 0.055 0.000 2.554 78 L HA 0.157 4.497 4.340 -0.000 0.000 0.226 78 L C 1.682 178.580 176.870 0.047 0.000 1.137 78 L CA 0.586 55.463 54.840 0.061 0.000 0.863 78 L CB -0.110 42.004 42.059 0.092 0.000 0.985 78 L HN 0.592 nan 8.230 nan 0.000 0.451 79 G N 0.566 109.390 108.800 0.040 0.000 2.141 79 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.242 79 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.242 79 G C 0.268 175.179 174.900 0.017 0.000 0.982 79 G CA -0.364 44.752 45.100 0.027 0.000 0.662 79 G HN 0.254 nan 8.290 nan 0.000 0.527 80 I N 1.897 122.478 120.570 0.018 0.000 2.662 80 I HA 0.074 4.244 4.170 -0.000 0.000 0.285 80 I C 0.067 176.169 176.117 -0.025 0.000 1.161 80 I CA -1.200 60.090 61.300 -0.017 0.000 1.415 80 I CB 0.977 38.950 38.000 -0.045 0.000 1.385 80 I HN -0.007 nan 8.210 nan 0.000 0.552 81 P HA 0.013 nan 4.420 nan 0.000 0.220 81 P C 0.024 177.299 177.300 -0.042 0.000 1.152 81 P CA 0.801 63.887 63.100 -0.023 0.000 0.812 81 P CB 0.431 32.125 31.700 -0.011 0.000 0.792 82 A N -0.960 121.813 122.820 -0.078 0.000 2.606 82 A HA 0.664 4.984 4.320 -0.000 0.000 0.293 82 A C -1.404 176.082 177.584 -0.164 0.000 1.082 82 A CA -0.657 51.317 52.037 -0.105 0.000 0.685 82 A CB 0.657 19.589 19.000 -0.113 0.000 1.284 82 A HN -0.040 nan 8.150 nan 0.000 0.408 83 L N 0.547 121.669 121.223 -0.167 0.000 2.330 83 L HA 0.813 5.153 4.340 -0.000 0.000 0.271 83 L C 0.332 177.063 176.870 -0.233 0.000 1.013 83 L CA -0.886 53.818 54.840 -0.227 0.000 0.816 83 L CB 2.055 44.008 42.059 -0.177 0.000 1.287 83 L HN 0.862 nan 8.230 nan 0.000 0.435 84 A N 3.409 126.066 122.820 -0.272 0.000 2.273 84 A HA 0.679 4.999 4.320 -0.000 0.000 0.315 84 A C -0.628 176.709 177.584 -0.413 0.000 1.256 84 A CA -0.465 51.380 52.037 -0.320 0.000 0.851 84 A CB 0.479 19.334 19.000 -0.242 0.000 1.172 84 A HN 0.627 nan 8.150 nan 0.000 0.508 85 L N 2.114 123.046 121.223 -0.485 0.000 2.326 85 L HA 0.483 4.823 4.340 -0.000 0.000 0.278 85 L C -1.130 175.351 176.870 -0.648 0.000 1.092 85 L CA -0.094 54.513 54.840 -0.389 0.000 0.810 85 L CB 0.767 42.678 42.059 -0.246 0.000 1.153 85 L HN 0.657 nan 8.230 nan 0.000 0.439 86 F N 3.906 123.865 119.950 0.014 0.000 2.610 86 F HA 0.358 4.885 4.527 0.000 0.000 0.355 86 F C -2.041 173.850 175.800 0.153 0.000 1.140 86 F CA -2.216 55.863 58.000 0.131 0.000 1.037 86 F CB 1.266 40.385 39.000 0.199 0.000 1.287 86 F HN 0.259 nan 8.300 nan 0.000 0.457 87 P HA 0.101 nan 4.420 nan 0.000 0.271 87 P C -0.492 176.878 177.300 0.117 0.000 1.218 87 P CA -0.111 63.085 63.100 0.160 0.000 0.780 87 P CB 1.895 33.691 31.700 0.161 0.000 0.901 88 V N 3.239 123.191 119.914 0.064 0.000 2.288 88 V HA 0.120 4.240 4.120 -0.000 0.000 0.266 88 V C 0.657 176.721 176.094 -0.050 0.000 1.048 88 V CA -0.147 62.137 62.300 -0.026 0.000 0.842 88 V CB 0.127 31.926 31.823 -0.040 0.000 1.064 88 V HN 0.531 nan 8.190 nan 0.000 0.472 89 T N 7.942 122.427 114.554 -0.116 0.000 2.834 89 T HA 0.208 4.558 4.350 -0.000 0.000 0.298 89 T C -2.262 172.398 174.700 -0.067 0.000 0.966 89 T CA -0.659 61.382 62.100 -0.098 0.000 1.141 89 T CB 0.842 69.572 68.868 -0.231 0.000 0.905 89 T HN 0.380 nan 8.240 nan 0.000 0.535 90 P HA 0.047 nan 4.420 nan 0.000 0.265 90 P C 1.036 178.318 177.300 -0.030 0.000 1.193 90 P CA -0.153 62.932 63.100 -0.024 0.000 0.765 90 P CB 0.454 32.151 31.700 -0.005 0.000 0.823 91 V N 3.290 123.183 119.914 -0.035 0.000 2.392 91 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 91 V C 2.199 178.279 176.094 -0.023 0.000 1.059 91 V CA 2.242 64.520 62.300 -0.036 0.000 1.051 91 V CB -1.066 30.737 31.823 -0.033 0.000 0.658 91 V HN 0.715 nan 8.190 nan 0.000 0.455 92 E N 0.569 120.760 120.200 -0.014 0.000 2.347 92 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 92 E C 1.670 178.269 176.600 -0.002 0.000 1.008 92 E CA 1.030 57.426 56.400 -0.007 0.000 0.852 92 E CB -0.216 29.481 29.700 -0.005 0.000 0.783 92 E HN 0.561 nan 8.360 nan 0.000 0.505 93 K N 0.731 121.133 120.400 0.003 0.000 2.404 93 K HA 0.137 4.457 4.320 -0.000 0.000 0.194 93 K C 0.349 176.967 176.600 0.029 0.000 1.023 93 K CA -0.039 56.259 56.287 0.018 0.000 1.094 93 K CB 0.466 32.989 32.500 0.039 0.000 0.841 93 K HN -0.002 nan 8.250 nan 0.000 0.523 94 K N 1.521 121.925 120.400 0.008 0.000 2.237 94 K HA 0.147 4.467 4.320 -0.000 0.000 0.270 94 K C 0.099 176.697 176.600 -0.003 0.000 1.015 94 K CA -0.138 56.149 56.287 0.000 0.000 0.949 94 K CB 1.327 33.800 32.500 -0.044 0.000 0.976 94 K HN 0.015 nan 8.250 nan 0.000 0.472 95 S N 1.056 116.754 115.700 -0.003 0.000 2.625 95 S HA 0.215 4.685 4.470 -0.000 0.000 0.271 95 S C 0.146 174.752 174.600 0.010 0.000 1.161 95 S CA -0.925 57.277 58.200 0.003 0.000 0.820 95 S CB 0.838 64.039 63.200 0.002 0.000 1.137 95 S HN 0.468 nan 8.310 nan 0.000 0.470 96 L N 1.319 122.565 121.223 0.040 0.000 2.093 96 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 96 L C 1.790 178.707 176.870 0.078 0.000 1.085 96 L CA 2.612 57.502 54.840 0.084 0.000 0.755 96 L CB -0.769 41.340 42.059 0.082 0.000 0.904 96 L HN 0.951 nan 8.230 nan 0.000 0.435 97 D N -0.824 119.606 120.400 0.049 0.000 2.349 97 D HA 0.094 4.734 4.640 -0.000 0.000 0.215 97 D C 1.257 177.578 176.300 0.035 0.000 1.016 97 D CA 0.693 54.724 54.000 0.052 0.000 0.870 97 D CB -0.141 40.690 40.800 0.052 0.000 0.917 97 D HN 0.298 nan 8.370 nan 0.000 0.524 98 A N -0.434 122.391 122.820 0.009 0.000 2.847 98 A HA -0.183 4.137 4.320 -0.000 0.000 0.263 98 A C 1.854 179.326 177.584 -0.185 0.000 1.391 98 A CA 1.245 53.277 52.037 -0.009 0.000 0.866 98 A CB -2.270 16.755 19.000 0.041 0.000 1.057 98 A HN 0.855 nan 8.150 nan 0.000 0.673 99 A N -0.760 121.910 122.820 -0.250 0.000 2.070 99 A HA 0.045 4.365 4.320 -0.000 0.000 0.220 99 A C 1.647 178.719 177.584 -0.853 0.000 1.159 99 A CA 2.098 53.715 52.037 -0.700 0.000 0.656 99 A CB -0.292 18.480 19.000 -0.379 0.000 0.800 99 A HN 1.015 nan 8.150 nan 0.000 0.453 100 E N 0.494 120.439 120.200 -0.426 0.000 2.265 100 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 100 E C 1.864 178.062 176.600 -0.670 0.000 0.996 100 E CA 1.182 57.380 56.400 -0.336 0.000 0.832 100 E CB -0.465 29.255 29.700 0.033 0.000 0.756 100 E HN 0.509 nan 8.360 nan 0.000 0.491 101 A N 0.097 122.291 122.820 -1.042 0.000 1.986 101 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 101 A C 1.660 178.878 177.584 -0.610 0.000 1.171 101 A CA 1.783 53.031 52.037 -1.315 0.000 0.640 101 A CB -0.837 17.681 19.000 -0.803 0.000 0.811 101 A HN 0.597 nan 8.150 nan 0.000 0.451 102 Y N -2.332 117.759 120.300 -0.348 0.000 2.584 102 Y HA 0.434 4.984 4.550 -0.000 0.000 0.254 102 Y C 0.191 176.007 175.900 -0.141 0.000 1.177 102 Y CA -1.392 56.568 58.100 -0.233 0.000 1.216 102 Y CB -0.900 37.441 38.460 -0.198 0.000 1.172 102 Y HN 0.145 nan 8.280 nan 0.000 0.529 103 N N 3.852 122.426 118.700 -0.210 0.000 2.452 103 N HA 0.072 4.812 4.740 -0.000 0.000 0.266 103 N C -1.864 173.640 175.510 -0.011 0.000 1.209 103 N CA -2.092 50.904 53.050 -0.090 0.000 0.929 103 N CB 1.321 39.735 38.487 -0.122 0.000 1.063 103 N HN 0.059 nan 8.380 nan 0.000 0.472 104 P HA -0.071 nan 4.420 nan 0.000 0.223 104 P C 0.100 177.416 177.300 0.025 0.000 1.144 104 P CA 1.131 64.250 63.100 0.031 0.000 0.783 104 P CB 0.383 32.103 31.700 0.034 0.000 0.771 105 E N -0.674 119.536 120.200 0.016 0.000 2.465 105 E HA 0.204 4.554 4.350 -0.000 0.000 0.195 105 E C 1.142 177.756 176.600 0.024 0.000 1.028 105 E CA -0.103 56.308 56.400 0.019 0.000 0.899 105 E CB -0.145 29.563 29.700 0.013 0.000 1.032 105 E HN 0.121 nan 8.360 nan 0.000 0.468 106 G N 0.816 109.631 108.800 0.025 0.000 2.636 106 G HA2 0.125 4.085 3.960 -0.000 0.000 0.246 106 G HA3 0.125 4.085 3.960 -0.000 0.000 0.246 106 G C 1.263 176.207 174.900 0.073 0.000 1.216 106 G CA -0.527 44.605 45.100 0.053 0.000 0.854 106 G HN 0.078 nan 8.290 nan 0.000 0.572 107 I N 1.191 121.822 120.570 0.102 0.000 2.151 107 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 107 I C 3.132 179.289 176.117 0.068 0.000 1.080 107 I CA 1.827 63.178 61.300 0.085 0.000 1.339 107 I CB -0.241 37.816 38.000 0.096 0.000 1.039 107 I HN 0.550 nan 8.210 nan 0.000 0.409 108 A N 0.051 122.923 122.820 0.086 0.000 1.908 108 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 108 A C 2.186 179.748 177.584 -0.036 0.000 1.181 108 A CA 1.803 53.839 52.037 -0.003 0.000 0.627 108 A CB -0.579 18.412 19.000 -0.015 0.000 0.818 108 A HN 0.414 nan 8.150 nan 0.000 0.445 109 Q N -0.510 119.305 119.800 0.026 0.000 2.046 109 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 109 Q C 2.250 178.261 176.000 0.019 0.000 0.975 109 Q CA 1.646 57.469 55.803 0.035 0.000 0.836 109 Q CB -0.251 28.528 28.738 0.068 0.000 0.896 109 Q HN 0.640 nan 8.270 nan 0.000 0.428 110 R N -0.136 120.380 120.500 0.026 0.000 2.092 110 R HA -0.002 4.338 4.340 -0.000 0.000 0.231 110 R C 2.158 178.471 176.300 0.022 0.000 1.119 110 R CA 1.065 57.179 56.100 0.023 0.000 0.970 110 R CB -0.337 29.980 30.300 0.028 0.000 0.864 110 R HN 0.269 nan 8.270 nan 0.000 0.440 111 A N 0.265 123.097 122.820 0.020 0.000 1.898 111 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 111 A C 2.128 179.722 177.584 0.017 0.000 1.181 111 A CA 1.766 53.818 52.037 0.025 0.000 0.620 111 A CB -0.711 18.304 19.000 0.025 0.000 0.819 111 A HN 0.236 nan 8.150 nan 0.000 0.442 112 T N -0.158 114.388 114.554 -0.014 0.000 2.652 112 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 112 T C 2.069 176.772 174.700 0.005 0.000 1.039 112 T CA 1.537 63.624 62.100 -0.022 0.000 1.153 112 T CB -0.287 68.543 68.868 -0.064 0.000 0.863 112 T HN 0.468 nan 8.240 nan 0.000 0.428 113 R N 0.867 121.371 120.500 0.008 0.000 2.096 113 R HA -0.100 4.240 4.340 -0.000 0.000 0.240 113 R C 2.787 179.096 176.300 0.015 0.000 1.139 113 R CA 1.537 57.644 56.100 0.012 0.000 0.952 113 R CB -0.613 29.695 30.300 0.013 0.000 0.854 113 R HN 0.408 nan 8.270 nan 0.000 0.436 114 A N 1.062 123.894 122.820 0.021 0.000 1.873 114 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 114 A C 2.242 179.851 177.584 0.040 0.000 1.186 114 A CA 1.045 53.095 52.037 0.022 0.000 0.616 114 A CB -0.487 18.531 19.000 0.031 0.000 0.823 114 A HN 0.172 nan 8.150 nan 0.000 0.442 115 L N -0.919 120.354 121.223 0.084 0.000 2.093 115 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 115 L C 2.798 179.749 176.870 0.135 0.000 1.085 115 L CA 0.892 55.831 54.840 0.166 0.000 0.755 115 L CB -0.394 41.761 42.059 0.161 0.000 0.904 115 L HN 0.249 nan 8.230 nan 0.000 0.435 116 R N 0.023 120.564 120.500 0.068 0.000 2.096 116 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 116 R C 2.031 178.345 176.300 0.023 0.000 1.127 116 R CA 1.418 57.547 56.100 0.048 0.000 0.968 116 R CB -0.513 29.803 30.300 0.026 0.000 0.861 116 R HN 0.518 nan 8.270 nan 0.000 0.440 117 E N 0.353 120.551 120.200 -0.002 0.000 2.072 117 E HA -0.184 4.166 4.350 -0.000 0.000 0.190 117 E C 2.032 178.570 176.600 -0.103 0.000 0.982 117 E CA 0.865 57.242 56.400 -0.040 0.000 0.803 117 E CB 0.066 29.742 29.700 -0.040 0.000 0.755 117 E HN -0.029 nan 8.360 nan 0.000 0.453 118 R N -0.434 119.963 120.500 -0.171 0.000 2.093 118 R HA 0.028 4.368 4.340 -0.000 0.000 0.224 118 R C -0.120 175.784 176.300 -0.659 0.000 1.101 118 R CA 1.076 56.895 56.100 -0.468 0.000 0.979 118 R CB 0.022 29.955 30.300 -0.612 0.000 0.877 118 R HN 0.113 nan 8.270 nan 0.000 0.441 119 F N 0.207 120.161 119.950 0.006 0.000 2.531 119 F HA 0.411 4.938 4.527 -0.000 0.000 0.333 119 F C -1.850 173.956 175.800 0.010 0.000 1.292 119 F CA -2.608 55.399 58.000 0.012 0.000 1.184 119 F CB 1.891 40.904 39.000 0.023 0.000 1.426 119 F HN -0.021 nan 8.300 nan 0.000 0.559 120 P HA -0.149 nan 4.420 nan 0.000 0.221 120 P C 1.194 178.540 177.300 0.076 0.000 1.145 120 P CA 1.347 64.490 63.100 0.072 0.000 0.795 120 P CB 0.399 32.120 31.700 0.035 0.000 0.775 121 E N -1.202 119.056 120.200 0.096 0.000 2.474 121 E HA 0.064 4.414 4.350 -0.000 0.000 0.194 121 E C 0.555 177.193 176.600 0.063 0.000 1.041 121 E CA -0.175 56.266 56.400 0.068 0.000 0.874 121 E CB -0.199 29.539 29.700 0.063 0.000 0.914 121 E HN 0.214 nan 8.360 nan 0.000 0.498 122 L N 1.295 122.570 121.223 0.087 0.000 2.331 122 L HA 0.333 4.673 4.340 -0.000 0.000 0.278 122 L C 0.461 177.344 176.870 0.022 0.000 1.106 122 L CA -0.121 54.747 54.840 0.048 0.000 0.824 122 L CB 1.111 43.203 42.059 0.055 0.000 1.142 122 L HN -0.066 nan 8.230 nan 0.000 0.443 123 G N 6.172 114.965 108.800 -0.012 0.000 2.406 123 G HA2 0.446 4.406 3.960 -0.000 0.000 0.251 123 G HA3 0.446 4.406 3.960 -0.000 0.000 0.251 123 G C -0.521 174.345 174.900 -0.057 0.000 1.271 123 G CA -0.513 44.565 45.100 -0.036 0.000 0.859 123 G HN 0.526 nan 8.290 nan 0.000 0.540 124 I N 2.790 123.322 120.570 -0.063 0.000 2.389 124 I HA 0.319 4.489 4.170 -0.000 0.000 0.288 124 I C -0.147 175.894 176.117 -0.127 0.000 0.999 124 I CA -0.884 60.362 61.300 -0.090 0.000 1.129 124 I CB 1.484 39.445 38.000 -0.066 0.000 1.288 124 I HN 0.310 nan 8.210 nan 0.000 0.444 125 I N 6.031 126.499 120.570 -0.169 0.000 2.330 125 I HA 0.209 4.379 4.170 -0.000 0.000 0.286 125 I C 0.740 176.714 176.117 -0.239 0.000 1.025 125 I CA -0.391 60.796 61.300 -0.188 0.000 1.197 125 I CB 1.483 39.360 38.000 -0.205 0.000 1.358 125 I HN 0.579 nan 8.210 nan 0.000 0.467 126 T N 0.475 114.894 114.554 -0.224 0.000 2.899 126 T HA 0.295 4.645 4.350 -0.000 0.000 0.284 126 T C -0.391 174.196 174.700 -0.188 0.000 1.004 126 T CA -0.780 61.126 62.100 -0.323 0.000 1.043 126 T CB 1.883 70.399 68.868 -0.587 0.000 1.013 126 T HN 0.425 nan 8.240 nan 0.000 0.518 127 D N 0.850 121.140 120.400 -0.184 0.000 2.317 127 D HA 0.362 5.002 4.640 -0.000 0.000 0.234 127 D C -0.846 175.564 176.300 0.183 0.000 1.112 127 D CA -0.527 53.465 54.000 -0.013 0.000 0.840 127 D CB 0.860 41.625 40.800 -0.058 0.000 1.078 127 D HN 0.389 nan 8.370 nan 0.000 0.486 128 V N 5.093 125.091 119.914 0.139 0.000 2.304 128 V HA 0.399 4.519 4.120 -0.000 0.000 0.269 128 V C -0.171 175.953 176.094 0.049 0.000 1.036 128 V CA -0.427 61.934 62.300 0.102 0.000 0.840 128 V CB 0.358 32.207 31.823 0.042 0.000 1.036 128 V HN 0.775 nan 8.190 nan 0.000 0.466 129 C N 4.784 124.143 119.300 0.099 0.000 3.275 129 C HA 0.414 4.874 4.460 -0.000 0.000 0.345 129 C C 0.666 175.772 174.990 0.192 0.000 1.257 129 C CA -0.546 58.517 59.018 0.075 0.000 1.203 129 C CB 1.481 29.235 27.740 0.025 0.000 1.492 129 C HN 0.806 nan 8.230 nan 0.000 0.484 130 L N 2.852 124.156 121.223 0.134 0.000 2.607 130 L HA 0.112 4.452 4.340 -0.000 0.000 0.228 130 L C 2.174 179.147 176.870 0.172 0.000 1.123 130 L CA 0.519 55.489 54.840 0.218 0.000 0.890 130 L CB -0.474 41.643 42.059 0.097 0.000 1.103 130 L HN 0.938 nan 8.230 nan 0.000 0.468 131 C N -1.390 117.961 119.300 0.083 0.000 2.432 131 C HA -0.016 4.444 4.460 -0.000 0.000 0.282 131 C C 1.786 176.726 174.990 -0.084 0.000 1.388 131 C CA 0.023 59.044 59.018 0.005 0.000 1.777 131 C CB -0.584 27.167 27.740 0.018 0.000 1.882 131 C HN 0.398 nan 8.230 nan 0.000 0.520 132 E N 0.030 120.103 120.200 -0.211 0.000 2.419 132 E HA 0.216 4.566 4.350 -0.000 0.000 0.190 132 E C 0.454 176.507 176.600 -0.912 0.000 1.040 132 E CA 0.167 56.260 56.400 -0.512 0.000 0.900 132 E CB -0.116 29.255 29.700 -0.549 0.000 1.054 132 E HN 0.825 nan 8.360 nan 0.000 0.462 133 F N -0.414 119.508 119.950 -0.046 0.000 2.834 133 F HA 0.046 4.573 4.527 0.000 0.000 0.332 133 F C 1.101 176.827 175.800 -0.123 0.000 1.056 133 F CA -0.237 57.718 58.000 -0.074 0.000 1.178 133 F CB 0.221 39.180 39.000 -0.069 0.000 1.037 133 F HN -0.225 nan 8.300 nan 0.000 0.580 134 T N -1.718 112.788 114.554 -0.081 0.000 2.909 134 T HA 0.246 4.596 4.350 -0.000 0.000 0.289 134 T C 1.387 175.893 174.700 -0.322 0.000 1.005 134 T CA 0.172 62.092 62.100 -0.301 0.000 1.084 134 T CB 1.581 70.027 68.868 -0.704 0.000 0.975 134 T HN 0.247 nan 8.240 nan 0.000 0.509 135 T N -0.400 114.001 114.554 -0.254 0.000 2.833 135 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 135 T C 1.540 176.175 174.700 -0.108 0.000 1.054 135 T CA 1.622 63.651 62.100 -0.118 0.000 1.135 135 T CB -0.874 67.986 68.868 -0.013 0.000 0.869 135 T HN 0.974 nan 8.240 nan 0.000 0.466 136 H N -0.051 119.028 119.070 0.015 0.000 2.551 136 H HA 0.536 5.092 4.556 -0.000 0.000 0.266 136 H C 1.851 177.192 175.328 0.022 0.000 0.964 136 H CA -0.030 56.029 56.048 0.018 0.000 1.180 136 H CB -0.550 29.225 29.762 0.022 0.000 1.408 136 H HN 0.471 nan 8.280 nan 0.000 0.563 137 G N -0.012 108.673 108.800 -0.192 0.000 2.184 137 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.264 137 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.264 137 G C 0.224 175.175 174.900 0.085 0.000 0.975 137 G CA 0.264 45.337 45.100 -0.046 0.000 0.642 137 G HN 0.441 nan 8.290 nan 0.000 0.536 138 Q N -0.730 119.244 119.800 0.290 0.000 2.382 138 Q HA 0.375 4.715 4.340 -0.000 0.000 0.229 138 Q C 1.682 177.764 176.000 0.137 0.000 1.006 138 Q CA 0.171 56.147 55.803 0.288 0.000 0.916 138 Q CB 0.676 29.614 28.738 0.335 0.000 1.235 138 Q HN 0.328 nan 8.270 nan 0.000 0.512 139 C N 0.373 119.707 119.300 0.056 0.000 2.437 139 C HA 0.122 4.582 4.460 -0.000 0.000 0.283 139 C C 1.226 176.132 174.990 -0.140 0.000 1.424 139 C CA 0.513 59.486 59.018 -0.076 0.000 1.782 139 C CB -0.851 26.837 27.740 -0.085 0.000 1.833 139 C HN 0.766 nan 8.230 nan 0.000 0.532 140 G N -0.898 107.804 108.800 -0.163 0.000 3.022 140 G HA2 0.603 4.562 3.960 -0.000 0.000 0.284 140 G HA3 0.603 4.562 3.960 -0.000 0.000 0.284 140 G C -0.927 173.977 174.900 0.007 0.000 1.375 140 G CA -0.407 44.619 45.100 -0.123 0.000 0.902 140 G HN -0.056 nan 8.290 nan 0.000 0.538 141 I N 1.237 121.797 120.570 -0.017 0.000 2.441 141 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 141 I C 0.327 176.415 176.117 -0.049 0.000 1.049 141 I CA -0.161 61.154 61.300 0.026 0.000 1.381 141 I CB 0.787 38.798 38.000 0.019 0.000 1.409 141 I HN 0.199 nan 8.210 nan 0.000 0.523 142 L N 5.517 126.697 121.223 -0.072 0.000 2.371 142 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 142 L C 0.500 177.348 176.870 -0.036 0.000 1.124 142 L CA -0.744 54.025 54.840 -0.119 0.000 0.816 142 L CB 0.656 42.578 42.059 -0.229 0.000 1.129 142 L HN 0.601 nan 8.230 nan 0.000 0.448 143 D N -0.068 120.336 120.400 0.007 0.000 2.478 143 D HA 0.036 4.676 4.640 -0.000 0.000 0.269 143 D C 0.181 176.498 176.300 0.028 0.000 1.232 143 D CA -0.528 53.497 54.000 0.040 0.000 1.059 143 D CB 0.589 41.445 40.800 0.094 0.000 1.104 143 D HN 0.358 nan 8.370 nan 0.000 0.566 144 D N -1.305 119.112 120.400 0.030 0.000 2.378 144 D HA -0.006 4.634 4.640 -0.000 0.000 0.227 144 D C 0.122 176.436 176.300 0.022 0.000 1.012 144 D CA 0.505 54.517 54.000 0.019 0.000 0.905 144 D CB -0.010 40.800 40.800 0.016 0.000 0.895 144 D HN 0.323 nan 8.370 nan 0.000 0.532 145 D N -0.930 119.492 120.400 0.038 0.000 2.363 145 D HA 0.172 4.812 4.640 -0.000 0.000 0.214 145 D C 1.478 177.811 176.300 0.056 0.000 1.093 145 D CA 0.226 54.250 54.000 0.039 0.000 0.837 145 D CB 0.792 41.613 40.800 0.035 0.000 0.948 145 D HN 0.199 nan 8.370 nan 0.000 0.507 146 G N 1.118 109.946 108.800 0.046 0.000 2.157 146 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.248 146 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.248 146 G C -0.000 174.944 174.900 0.074 0.000 0.979 146 G CA 0.064 45.179 45.100 0.026 0.000 0.650 146 G HN 0.415 nan 8.290 nan 0.000 0.529 147 Y N 0.750 121.034 120.300 -0.027 0.000 2.320 147 Y HA 0.571 5.121 4.550 -0.000 0.000 0.324 147 Y C 0.484 176.371 175.900 -0.022 0.000 1.190 147 Y CA -0.932 57.165 58.100 -0.005 0.000 1.215 147 Y CB 1.618 40.082 38.460 0.006 0.000 1.221 147 Y HN 0.155 nan 8.280 nan 0.000 0.486 148 V N 7.998 127.468 119.914 -0.739 0.000 2.387 148 V HA 0.077 4.197 4.120 -0.000 0.000 0.260 148 V C 0.129 175.809 176.094 -0.691 0.000 1.054 148 V CA -0.366 61.574 62.300 -0.600 0.000 0.967 148 V CB -0.122 31.365 31.823 -0.561 0.000 1.036 148 V HN 0.624 nan 8.190 nan 0.000 0.481 149 L N 4.569 125.627 121.223 -0.275 0.000 2.410 149 L HA 0.151 4.491 4.340 -0.000 0.000 0.273 149 L C 1.529 178.339 176.870 -0.101 0.000 1.144 149 L CA 0.146 54.940 54.840 -0.076 0.000 0.863 149 L CB 0.372 42.428 42.059 -0.005 0.000 1.140 149 L HN 0.635 nan 8.230 nan 0.000 0.463 150 N N 1.436 120.119 118.700 -0.030 0.000 2.051 150 N HA -0.178 4.562 4.740 -0.000 0.000 0.192 150 N C 1.127 176.615 175.510 -0.037 0.000 1.049 150 N CA 1.682 54.706 53.050 -0.043 0.000 0.845 150 N CB 0.252 38.749 38.487 0.018 0.000 1.031 150 N HN 0.625 nan 8.380 nan 0.000 0.425 151 D N -0.647 119.748 120.400 -0.009 0.000 2.162 151 D HA -0.035 4.605 4.640 -0.000 0.000 0.203 151 D C 2.009 178.296 176.300 -0.020 0.000 0.967 151 D CA 0.446 54.439 54.000 -0.012 0.000 0.840 151 D CB -0.318 40.481 40.800 -0.001 0.000 0.972 151 D HN 0.089 nan 8.370 nan 0.000 0.482 152 V N 0.851 120.755 119.914 -0.016 0.000 2.407 152 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 152 V C 2.396 178.474 176.094 -0.027 0.000 1.055 152 V CA 1.559 63.849 62.300 -0.017 0.000 1.049 152 V CB -0.449 31.370 31.823 -0.006 0.000 0.662 152 V HN 0.141 nan 8.190 nan 0.000 0.455 153 S N -0.121 115.553 115.700 -0.044 0.000 2.368 153 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 153 S C 1.898 176.467 174.600 -0.051 0.000 1.030 153 S CA 1.505 59.672 58.200 -0.055 0.000 0.999 153 S CB -0.326 62.812 63.200 -0.104 0.000 0.844 153 S HN 0.506 nan 8.310 nan 0.000 0.459 154 I N 1.930 122.468 120.570 -0.053 0.000 2.264 154 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 154 I C 2.500 178.586 176.117 -0.052 0.000 1.111 154 I CA 1.402 62.672 61.300 -0.050 0.000 1.382 154 I CB -0.387 37.589 38.000 -0.041 0.000 1.060 154 I HN 0.360 nan 8.210 nan 0.000 0.418 155 D N 0.774 121.145 120.400 -0.049 0.000 2.149 155 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 155 D C 2.125 178.375 176.300 -0.083 0.000 0.990 155 D CA 1.432 55.393 54.000 -0.064 0.000 0.839 155 D CB 0.302 41.068 40.800 -0.056 0.000 0.948 155 D HN 0.192 nan 8.370 nan 0.000 0.460 156 V N 1.005 120.890 119.914 -0.048 0.000 2.488 156 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 156 V C 2.738 178.813 176.094 -0.032 0.000 1.046 156 V CA 0.737 63.029 62.300 -0.013 0.000 1.053 156 V CB -0.390 31.468 31.823 0.058 0.000 0.679 156 V HN 0.207 nan 8.190 nan 0.000 0.458 157 L N -0.288 120.905 121.223 -0.049 0.000 2.083 157 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 157 L C 2.484 179.295 176.870 -0.098 0.000 1.083 157 L CA 0.993 55.792 54.840 -0.069 0.000 0.752 157 L CB -0.702 41.323 42.059 -0.058 0.000 0.899 157 L HN 0.186 nan 8.230 nan 0.000 0.433 158 V N -0.158 119.699 119.914 -0.095 0.000 2.295 158 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 158 V C 2.650 178.658 176.094 -0.142 0.000 1.049 158 V CA 1.756 63.993 62.300 -0.105 0.000 1.024 158 V CB -0.596 31.175 31.823 -0.087 0.000 0.648 158 V HN 0.409 nan 8.190 nan 0.000 0.447 159 R N -0.385 120.006 120.500 -0.181 0.000 2.083 159 R HA -0.258 4.082 4.340 -0.000 0.000 0.237 159 R C 2.447 178.638 176.300 -0.182 0.000 1.137 159 R CA 2.082 58.027 56.100 -0.258 0.000 0.951 159 R CB -0.421 29.555 30.300 -0.539 0.000 0.851 159 R HN 0.628 nan 8.270 nan 0.000 0.434 160 Q N 0.410 120.117 119.800 -0.155 0.000 2.020 160 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 160 Q C 2.087 177.755 176.000 -0.554 0.000 0.982 160 Q CA 1.844 57.462 55.803 -0.308 0.000 0.838 160 Q CB -0.143 28.416 28.738 -0.298 0.000 0.899 160 Q HN 0.380 nan 8.270 nan 0.000 0.423 161 A N 0.827 123.426 122.820 -0.368 0.000 1.908 161 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 161 A C 2.091 179.539 177.584 -0.226 0.000 1.181 161 A CA 1.399 53.266 52.037 -0.283 0.000 0.627 161 A CB -0.777 18.139 19.000 -0.140 0.000 0.818 161 A HN 0.476 nan 8.150 nan 0.000 0.445 162 L N 0.309 121.418 121.223 -0.190 0.000 2.046 162 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 162 L C 3.058 179.840 176.870 -0.146 0.000 1.077 162 L CA 1.676 56.423 54.840 -0.156 0.000 0.747 162 L CB -0.524 41.486 42.059 -0.080 0.000 0.896 162 L HN 0.636 nan 8.230 nan 0.000 0.432 163 S N -1.374 114.245 115.700 -0.135 0.000 2.399 163 S HA -0.222 4.248 4.470 -0.000 0.000 0.231 163 S C 1.756 176.369 174.600 0.022 0.000 1.022 163 S CA 1.105 59.273 58.200 -0.053 0.000 0.983 163 S CB -0.735 62.446 63.200 -0.033 0.000 0.803 163 S HN 0.546 nan 8.310 nan 0.000 0.480 164 H N 1.318 120.333 119.070 -0.092 0.000 2.357 164 H HA 0.151 4.707 4.556 -0.000 0.000 0.301 164 H C 2.693 177.939 175.328 -0.138 0.000 1.082 164 H CA 0.756 56.746 56.048 -0.097 0.000 1.342 164 H CB -0.267 29.439 29.762 -0.092 0.000 1.389 164 H HN 0.600 nan 8.280 nan 0.000 0.511 165 A N 1.363 124.116 122.820 -0.111 0.000 1.908 165 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 165 A C 2.130 179.577 177.584 -0.227 0.000 1.181 165 A CA 1.555 53.392 52.037 -0.334 0.000 0.627 165 A CB -0.157 18.316 19.000 -0.878 0.000 0.818 165 A HN 0.318 nan 8.150 nan 0.000 0.445 166 E N -0.223 119.896 120.200 -0.135 0.000 2.204 166 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 166 E C 2.101 178.721 176.600 0.033 0.000 0.989 166 E CA 1.052 57.469 56.400 0.028 0.000 0.824 166 E CB -0.419 29.312 29.700 0.051 0.000 0.756 166 E HN 0.596 nan 8.360 nan 0.000 0.477 167 A N -0.092 122.739 122.820 0.019 0.000 2.167 167 A HA 0.209 4.529 4.320 -0.000 0.000 0.214 167 A C 1.714 179.304 177.584 0.011 0.000 1.151 167 A CA 1.282 53.331 52.037 0.021 0.000 0.735 167 A CB -0.065 18.950 19.000 0.026 0.000 0.802 167 A HN 0.296 nan 8.150 nan 0.000 0.467 168 G N -2.404 106.399 108.800 0.005 0.000 2.168 168 G HA2 0.171 4.131 3.960 -0.000 0.000 0.197 168 G HA3 0.171 4.131 3.960 -0.000 0.000 0.197 168 G C 0.364 175.257 174.900 -0.011 0.000 0.997 168 G CA 0.079 45.183 45.100 0.007 0.000 0.658 168 G HN 1.507 nan 8.290 nan 0.000 0.513 169 A N -0.127 122.675 122.820 -0.031 0.000 2.511 169 A HA 0.574 4.894 4.320 -0.000 0.000 0.242 169 A C 1.240 178.799 177.584 -0.041 0.000 1.069 169 A CA 1.288 53.296 52.037 -0.049 0.000 0.763 169 A CB 0.297 19.257 19.000 -0.067 0.000 1.001 169 A HN 0.494 nan 8.150 nan 0.000 0.498 170 Q N 0.728 120.504 119.800 -0.041 0.000 2.331 170 Q HA 0.175 4.515 4.340 -0.000 0.000 0.203 170 Q C -0.252 175.718 176.000 -0.050 0.000 0.944 170 Q CA 0.828 56.611 55.803 -0.034 0.000 0.892 170 Q CB 0.256 28.976 28.738 -0.030 0.000 0.983 170 Q HN 0.525 nan 8.270 nan 0.000 0.482 171 V N 0.661 120.533 119.914 -0.070 0.000 2.686 171 V HA 0.486 4.606 4.120 -0.000 0.000 0.306 171 V C -0.718 175.335 176.094 -0.070 0.000 1.065 171 V CA -1.237 61.013 62.300 -0.084 0.000 0.894 171 V CB 1.918 33.664 31.823 -0.128 0.000 1.004 171 V HN -0.001 nan 8.190 nan 0.000 0.424 172 V N 1.159 121.049 119.914 -0.040 0.000 2.513 172 V HA 1.014 5.134 4.120 -0.000 0.000 0.299 172 V C 0.092 176.193 176.094 0.011 0.000 1.035 172 V CA -0.608 61.698 62.300 0.010 0.000 0.889 172 V CB 1.606 33.458 31.823 0.048 0.000 0.988 172 V HN 1.279 nan 8.190 nan 0.000 0.440 173 A N 5.351 128.205 122.820 0.056 0.000 2.483 173 A HA 0.834 5.154 4.320 -0.000 0.000 0.308 173 A C -2.894 174.804 177.584 0.191 0.000 1.291 173 A CA -1.726 50.396 52.037 0.142 0.000 0.774 173 A CB 0.980 20.096 19.000 0.193 0.000 1.134 173 A HN 0.743 nan 8.150 nan 0.000 0.471 174 P HA 0.121 nan 4.420 nan 0.000 0.276 174 P C 0.709 178.013 177.300 0.007 0.000 1.264 174 P CA 0.259 63.393 63.100 0.056 0.000 0.769 174 P CB 1.118 32.840 31.700 0.037 0.000 0.840 175 S N 1.090 116.629 115.700 -0.268 0.000 2.593 175 S HA 0.018 4.488 4.470 -0.000 0.000 0.236 175 S C 1.023 175.435 174.600 -0.314 0.000 0.991 175 S CA -0.307 57.474 58.200 -0.699 0.000 0.963 175 S CB -0.416 62.064 63.200 -1.199 0.000 0.865 175 S HN 0.402 nan 8.310 nan 0.000 0.488 176 D N 1.219 121.534 120.400 -0.142 0.000 2.234 176 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 176 D C 0.871 177.157 176.300 -0.024 0.000 0.962 176 D CA 0.324 54.272 54.000 -0.087 0.000 0.855 176 D CB -0.414 40.330 40.800 -0.094 0.000 0.951 176 D HN 0.263 nan 8.370 nan 0.000 0.500 177 M N -0.179 119.428 119.600 0.011 0.000 2.576 177 M HA -0.155 4.325 4.480 -0.000 0.000 0.200 177 M C -0.470 175.849 176.300 0.032 0.000 0.487 177 M CA 0.644 55.983 55.300 0.065 0.000 0.553 177 M CB -1.644 31.048 32.600 0.153 0.000 2.042 177 M HN 0.215 nan 8.290 nan 0.000 0.758 178 M N 0.235 119.811 119.600 -0.041 0.000 2.233 178 M HA 0.220 4.700 4.480 -0.000 0.000 0.350 178 M C 0.677 176.971 176.300 -0.011 0.000 1.176 178 M CA 0.041 55.309 55.300 -0.053 0.000 1.150 178 M CB 0.329 32.879 32.600 -0.083 0.000 1.530 178 M HN 0.044 nan 8.290 nan 0.000 0.459 179 D N 1.416 121.818 120.400 0.004 0.000 2.414 179 D HA 0.295 4.935 4.640 -0.000 0.000 0.242 179 D C 1.289 177.591 176.300 0.002 0.000 1.129 179 D CA 1.052 55.060 54.000 0.013 0.000 0.885 179 D CB 0.643 41.458 40.800 0.025 0.000 1.198 179 D HN 0.906 nan 8.370 nan 0.000 0.437 180 G N 2.361 111.163 108.800 0.003 0.000 2.189 180 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.267 180 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.267 180 G C 1.364 176.259 174.900 -0.008 0.000 0.975 180 G CA 0.806 45.905 45.100 -0.001 0.000 0.644 180 G HN 0.577 nan 8.290 nan 0.000 0.537 181 R N 0.663 121.156 120.500 -0.012 0.000 2.148 181 R HA 0.051 4.391 4.340 -0.000 0.000 0.227 181 R C 2.178 178.469 176.300 -0.015 0.000 1.103 181 R CA 1.755 57.844 56.100 -0.018 0.000 0.983 181 R CB -0.570 29.715 30.300 -0.026 0.000 0.874 181 R HN 0.428 nan 8.270 nan 0.000 0.451 182 I N 1.748 122.313 120.570 -0.008 0.000 2.179 182 I HA -0.102 4.068 4.170 -0.000 0.000 0.242 182 I C 2.564 178.674 176.117 -0.011 0.000 1.088 182 I CA 1.624 62.919 61.300 -0.008 0.000 1.357 182 I CB -1.783 36.212 38.000 -0.007 0.000 1.051 182 I HN 0.356 nan 8.210 nan 0.000 0.409 183 G N 0.396 109.190 108.800 -0.010 0.000 2.408 183 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 183 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 183 G C 1.848 176.742 174.900 -0.011 0.000 1.150 183 G CA 0.924 46.018 45.100 -0.009 0.000 0.776 183 G HN 0.492 nan 8.290 nan 0.000 0.542 184 A N 0.719 123.530 122.820 -0.015 0.000 1.898 184 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 184 A C 2.381 179.952 177.584 -0.023 0.000 1.181 184 A CA 1.141 53.166 52.037 -0.020 0.000 0.620 184 A CB -0.321 18.664 19.000 -0.024 0.000 0.819 184 A HN 0.357 nan 8.150 nan 0.000 0.442 185 I N -0.912 119.643 120.570 -0.025 0.000 2.226 185 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 185 I C 2.666 178.773 176.117 -0.016 0.000 1.100 185 I CA 1.672 62.955 61.300 -0.028 0.000 1.374 185 I CB -0.226 37.756 38.000 -0.030 0.000 1.057 185 I HN 0.297 nan 8.210 nan 0.000 0.413 186 R N 1.439 121.933 120.500 -0.011 0.000 2.083 186 R HA -0.230 4.110 4.340 -0.000 0.000 0.237 186 R C 2.120 178.421 176.300 0.000 0.000 1.137 186 R CA 1.940 58.038 56.100 -0.003 0.000 0.951 186 R CB -0.614 29.683 30.300 -0.005 0.000 0.851 186 R HN 0.414 nan 8.270 nan 0.000 0.434 187 E N -0.689 119.509 120.200 -0.004 0.000 2.153 187 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 187 E C 1.635 178.234 176.600 -0.002 0.000 0.988 187 E CA 1.119 57.516 56.400 -0.004 0.000 0.811 187 E CB -0.126 29.569 29.700 -0.008 0.000 0.746 187 E HN 0.465 nan 8.360 nan 0.000 0.466 188 A N 1.063 123.880 122.820 -0.005 0.000 1.873 188 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 188 A C 2.196 179.799 177.584 0.033 0.000 1.186 188 A CA 0.912 52.948 52.037 -0.001 0.000 0.616 188 A CB -0.622 18.367 19.000 -0.019 0.000 0.823 188 A HN 0.273 nan 8.150 nan 0.000 0.442 189 L N -0.519 120.729 121.223 0.043 0.000 2.012 189 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 189 L C 2.743 179.665 176.870 0.088 0.000 1.073 189 L CA 1.477 56.379 54.840 0.103 0.000 0.748 189 L CB -0.577 41.521 42.059 0.066 0.000 0.891 189 L HN 0.364 nan 8.230 nan 0.000 0.431 190 E N -0.452 119.772 120.200 0.039 0.000 2.051 190 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 190 E C 2.355 178.954 176.600 -0.002 0.000 0.991 190 E CA 1.665 58.075 56.400 0.016 0.000 0.799 190 E CB -0.291 29.413 29.700 0.007 0.000 0.748 190 E HN 0.324 nan 8.360 nan 0.000 0.449 191 S N -0.134 115.565 115.700 -0.002 0.000 2.481 191 S HA 0.009 4.479 4.470 -0.000 0.000 0.231 191 S C 1.714 176.297 174.600 -0.029 0.000 0.996 191 S CA 0.851 59.042 58.200 -0.015 0.000 0.942 191 S CB 0.064 63.256 63.200 -0.013 0.000 0.768 191 S HN 0.254 nan 8.310 nan 0.000 0.520 192 A N -0.317 122.489 122.820 -0.023 0.000 2.275 192 A HA 0.555 4.875 4.320 -0.000 0.000 0.212 192 A C 1.620 179.070 177.584 -0.223 0.000 1.201 192 A CA 0.682 52.674 52.037 -0.075 0.000 0.843 192 A CB -0.766 18.252 19.000 0.030 0.000 0.873 192 A HN 1.286 nan 8.150 nan 0.000 0.492 193 G N -1.055 107.646 108.800 -0.164 0.000 2.176 193 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.253 193 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.253 193 G C 0.169 174.940 174.900 -0.216 0.000 0.979 193 G CA 0.263 45.246 45.100 -0.194 0.000 0.641 193 G HN 0.645 nan 8.290 nan 0.000 0.530 194 H N 1.621 120.684 119.070 -0.012 0.000 2.966 194 H HA 0.270 4.826 4.556 0.000 0.000 0.217 194 H C 1.828 177.150 175.328 -0.010 0.000 1.906 194 H CA 0.826 56.867 56.048 -0.010 0.000 1.351 194 H CB -0.195 29.560 29.762 -0.011 0.000 1.722 194 H HN 0.299 nan 8.280 nan 0.000 0.562 195 T N 0.181 114.770 114.554 0.058 0.000 2.759 195 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 195 T C 1.595 176.317 174.700 0.037 0.000 1.042 195 T CA 1.085 63.205 62.100 0.033 0.000 1.140 195 T CB 0.209 69.083 68.868 0.009 0.000 0.864 195 T HN 0.502 nan 8.240 nan 0.000 0.455 196 N N 0.813 119.539 118.700 0.043 0.000 2.203 196 N HA 0.161 4.901 4.740 -0.000 0.000 0.207 196 N C -0.424 175.101 175.510 0.024 0.000 1.130 196 N CA 0.009 53.076 53.050 0.028 0.000 0.861 196 N CB 0.695 39.196 38.487 0.023 0.000 1.005 196 N HN 0.208 nan 8.380 nan 0.000 0.507 197 V N 2.241 122.177 119.914 0.037 0.000 2.479 197 V HA 0.078 4.198 4.120 -0.000 0.000 0.281 197 V C 0.827 176.915 176.094 -0.010 0.000 1.031 197 V CA -0.146 62.158 62.300 0.007 0.000 1.038 197 V CB 0.244 32.061 31.823 -0.010 0.000 0.981 197 V HN 0.050 nan 8.190 nan 0.000 0.478 198 R N 3.255 123.738 120.500 -0.028 0.000 2.539 198 R HA 0.512 4.852 4.340 -0.000 0.000 0.275 198 R C -0.740 175.531 176.300 -0.049 0.000 1.077 198 R CA -0.256 55.819 56.100 -0.042 0.000 1.097 198 R CB 1.098 31.359 30.300 -0.065 0.000 1.018 198 R HN 0.537 nan 8.270 nan 0.000 0.483 199 V N 3.945 123.831 119.914 -0.047 0.000 2.357 199 V HA 0.275 4.395 4.120 -0.000 0.000 0.284 199 V C -0.248 175.807 176.094 -0.065 0.000 1.018 199 V CA -0.519 61.756 62.300 -0.042 0.000 0.841 199 V CB 1.422 33.231 31.823 -0.022 0.000 0.991 199 V HN 0.717 nan 8.190 nan 0.000 0.437 200 M N 5.548 125.097 119.600 -0.084 0.000 2.152 200 M HA 0.628 5.108 4.480 -0.000 0.000 0.354 200 M C 0.246 176.518 176.300 -0.046 0.000 1.173 200 M CA -0.456 54.760 55.300 -0.139 0.000 1.110 200 M CB 0.525 32.965 32.600 -0.266 0.000 1.366 200 M HN 0.726 nan 8.290 nan 0.000 0.415 201 A N 4.135 126.943 122.820 -0.019 0.000 2.450 201 A HA 0.258 4.578 4.320 -0.000 0.000 0.255 201 A C -1.182 176.450 177.584 0.080 0.000 1.096 201 A CA -0.104 51.965 52.037 0.053 0.000 0.778 201 A CB -0.076 18.936 19.000 0.020 0.000 1.031 201 A HN 0.773 nan 8.150 nan 0.000 0.494 202 Y N 2.987 123.288 120.300 0.003 0.000 2.613 202 Y HA 0.153 4.703 4.550 -0.000 0.000 0.354 202 Y C 1.536 177.436 175.900 0.001 0.000 1.063 202 Y CA 0.264 58.376 58.100 0.020 0.000 1.384 202 Y CB 0.447 38.924 38.460 0.029 0.000 1.199 202 Y HN 0.726 nan 8.280 nan 0.000 0.517 203 S N 1.958 117.715 115.700 0.096 0.000 2.387 203 S HA 0.138 4.608 4.470 -0.000 0.000 0.221 203 S C 1.034 175.640 174.600 0.011 0.000 1.041 203 S CA 0.640 58.863 58.200 0.037 0.000 0.959 203 S CB 0.143 63.340 63.200 -0.004 0.000 0.843 203 S HN 0.570 nan 8.310 nan 0.000 0.488 204 A N 1.804 124.630 122.820 0.010 0.000 2.786 204 A HA 0.528 4.848 4.320 -0.000 0.000 0.346 204 A C -0.280 177.252 177.584 -0.086 0.000 1.265 204 A CA -0.475 51.507 52.037 -0.093 0.000 0.858 204 A CB 0.123 19.127 19.000 0.007 0.000 1.118 204 A HN 0.233 nan 8.150 nan 0.000 0.482 205 K N 2.355 122.691 120.400 -0.107 0.000 2.293 205 K HA 0.536 4.856 4.320 -0.000 0.000 0.267 205 K C -1.512 175.018 176.600 -0.116 0.000 1.010 205 K CA -0.381 55.914 56.287 0.013 0.000 0.875 205 K CB 0.624 33.193 32.500 0.116 0.000 1.106 205 K HN 0.526 nan 8.250 nan 0.000 0.450 206 Y N 1.358 121.616 120.300 -0.071 0.000 2.335 206 Y HA 0.319 4.869 4.550 -0.000 0.000 0.323 206 Y C 0.608 176.506 175.900 -0.002 0.000 1.224 206 Y CA -0.668 57.359 58.100 -0.120 0.000 1.241 206 Y CB 1.577 39.787 38.460 -0.416 0.000 1.235 206 Y HN 0.656 nan 8.280 nan 0.000 0.492 207 A N 2.397 125.292 122.820 0.126 0.000 2.797 207 A HA 0.368 4.688 4.320 -0.000 0.000 0.296 207 A C 0.134 177.740 177.584 0.036 0.000 1.580 207 A CA 0.108 52.187 52.037 0.069 0.000 1.277 207 A CB -0.760 18.244 19.000 0.008 0.000 1.101 207 A HN 0.484 nan 8.150 nan 0.000 0.562 208 S N 1.269 116.901 115.700 -0.113 0.000 2.532 208 S HA 0.597 5.067 4.470 -0.000 0.000 0.301 208 S C 1.024 175.445 174.600 -0.299 0.000 1.083 208 S CA 0.045 58.103 58.200 -0.238 0.000 1.025 208 S CB 1.543 64.471 63.200 -0.452 0.000 1.056 208 S HN 1.161 nan 8.310 nan 0.000 0.494 209 A N 3.097 125.800 122.820 -0.195 0.000 2.167 209 A HA 0.137 4.457 4.320 -0.000 0.000 0.214 209 A C 0.956 178.385 177.584 -0.259 0.000 1.151 209 A CA 0.800 52.703 52.037 -0.223 0.000 0.735 209 A CB -0.679 18.164 19.000 -0.262 0.000 0.802 209 A HN 0.887 nan 8.150 nan 0.000 0.467 210 Y N -1.853 118.322 120.300 -0.207 0.000 2.616 210 Y HA -0.095 4.455 4.550 0.000 0.000 0.296 210 Y C 1.277 177.174 175.900 -0.006 0.000 1.154 210 Y CA 0.717 58.761 58.100 -0.093 0.000 1.325 210 Y CB -0.278 38.163 38.460 -0.032 0.000 1.007 210 Y HN 0.455 nan 8.280 nan 0.000 0.542 211 Y N -0.948 119.433 120.300 0.134 0.000 2.529 211 Y HA 0.129 4.679 4.550 -0.000 0.000 0.290 211 Y C 2.255 178.209 175.900 0.089 0.000 1.177 211 Y CA -0.336 57.806 58.100 0.071 0.000 1.305 211 Y CB -1.142 37.311 38.460 -0.012 0.000 1.047 211 Y HN 0.104 nan 8.280 nan 0.000 0.522 212 G N 2.113 111.018 108.800 0.175 0.000 2.766 212 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.222 212 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.222 212 G C -0.434 174.534 174.900 0.113 0.000 1.225 212 G CA 1.343 46.510 45.100 0.113 0.000 0.784 212 G HN 0.286 nan 8.290 nan 0.000 0.631 213 P HA -0.056 nan 4.420 nan 0.000 0.219 213 P C 1.533 178.834 177.300 0.002 0.000 1.146 213 P CA 0.680 63.806 63.100 0.045 0.000 0.808 213 P CB -0.120 31.615 31.700 0.058 0.000 0.779 214 F N 0.674 120.601 119.950 -0.040 0.000 2.102 214 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 214 F C 2.265 177.979 175.800 -0.144 0.000 1.105 214 F CA 1.549 59.506 58.000 -0.071 0.000 1.239 214 F CB -0.302 38.696 39.000 -0.003 0.000 0.991 214 F HN -0.293 nan 8.300 nan 0.000 0.474 215 R N 0.255 120.865 120.500 0.184 0.000 2.081 215 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 215 R C 1.854 178.108 176.300 -0.078 0.000 1.131 215 R CA 1.744 57.885 56.100 0.069 0.000 0.960 215 R CB -0.516 29.838 30.300 0.089 0.000 0.856 215 R HN 0.282 nan 8.270 nan 0.000 0.436 216 D N 0.584 120.931 120.400 -0.088 0.000 2.123 216 D HA -0.092 4.548 4.640 -0.000 0.000 0.196 216 D C 0.818 176.955 176.300 -0.270 0.000 0.992 216 D CA 1.347 55.263 54.000 -0.140 0.000 0.833 216 D CB -0.357 40.383 40.800 -0.100 0.000 0.954 216 D HN 0.276 nan 8.370 nan 0.000 0.455 229 R N -0.794 119.591 120.500 -0.192 0.000 2.152 229 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 229 R C 1.696 177.671 176.300 -0.541 0.000 1.117 229 R CA 1.493 57.209 56.100 -0.641 0.000 0.981 229 R CB -0.561 29.505 30.300 -0.390 0.000 0.870 229 R HN 0.635 nan 8.270 nan 0.000 0.451 230 A N 0.951 123.643 122.820 -0.214 0.000 2.178 230 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 230 A C 2.007 179.557 177.584 -0.055 0.000 1.157 230 A CA 1.661 53.632 52.037 -0.110 0.000 0.689 230 A CB -0.548 18.435 19.000 -0.029 0.000 0.787 230 A HN 0.452 nan 8.150 nan 0.000 0.465 231 T N -3.966 110.578 114.554 -0.017 0.000 3.129 231 T HA 0.143 4.493 4.350 -0.000 0.000 0.251 231 T C 1.068 175.902 174.700 0.224 0.000 1.117 231 T CA 0.987 63.184 62.100 0.162 0.000 1.034 231 T CB -0.432 68.642 68.868 0.344 0.000 0.968 231 T HN 0.771 nan 8.240 nan 0.000 0.526 232 Y N -0.747 119.562 120.300 0.015 0.000 2.844 232 Y HA 0.506 5.056 4.550 -0.000 0.000 0.256 232 Y C 0.775 176.664 175.900 -0.019 0.000 1.134 232 Y CA -1.112 56.980 58.100 -0.013 0.000 1.209 232 Y CB 0.003 38.433 38.460 -0.051 0.000 1.418 232 Y HN 0.057 nan 8.280 nan 0.000 0.459 233 Q N 1.916 121.578 119.800 -0.231 0.000 2.417 233 Q HA 0.313 4.653 4.340 -0.000 0.000 0.241 233 Q C -0.544 175.391 176.000 -0.108 0.000 1.008 233 Q CA -0.143 55.579 55.803 -0.135 0.000 0.901 233 Q CB 1.072 29.709 28.738 -0.168 0.000 1.259 233 Q HN 0.320 nan 8.270 nan 0.000 0.489 234 M N 1.291 120.792 119.600 -0.166 0.000 2.241 234 M HA 0.049 4.529 4.480 -0.000 0.000 0.335 234 M C -0.025 176.287 176.300 0.020 0.000 1.122 234 M CA -0.396 54.793 55.300 -0.185 0.000 1.164 234 M CB 0.550 32.779 32.600 -0.618 0.000 1.459 234 M HN 0.529 nan 8.290 nan 0.000 0.461 235 D N 3.198 123.654 120.400 0.094 0.000 2.401 235 D HA 0.090 4.730 4.640 -0.000 0.000 0.254 235 D C -1.833 174.696 176.300 0.382 0.000 1.192 235 D CA -1.679 52.431 54.000 0.184 0.000 0.885 235 D CB 1.168 42.044 40.800 0.127 0.000 1.147 235 D HN 0.217 nan 8.370 nan 0.000 0.478 236 P HA -0.147 nan 4.420 nan 0.000 0.218 236 P C 0.732 178.181 177.300 0.248 0.000 1.146 236 P CA 1.424 64.736 63.100 0.353 0.000 0.820 236 P CB 0.177 32.023 31.700 0.244 0.000 0.778 237 A N -1.945 120.993 122.820 0.197 0.000 2.168 237 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 237 A C 0.807 178.492 177.584 0.170 0.000 1.152 237 A CA 0.778 52.899 52.037 0.140 0.000 0.716 237 A CB -0.711 18.350 19.000 0.103 0.000 0.794 237 A HN 0.184 nan 8.150 nan 0.000 0.465 238 N N -0.913 117.944 118.700 0.262 0.000 2.421 238 N HA 0.395 5.135 4.740 -0.000 0.000 0.285 238 N C 0.406 176.102 175.510 0.310 0.000 1.027 238 N CA 0.157 53.351 53.050 0.241 0.000 0.918 238 N CB 1.750 40.358 38.487 0.201 0.000 1.152 238 N HN 0.109 nan 8.380 nan 0.000 0.485 239 S N 1.183 117.017 115.700 0.224 0.000 2.891 239 S HA 0.044 4.514 4.470 -0.000 0.000 0.247 239 S C 0.769 175.482 174.600 0.188 0.000 1.063 239 S CA 0.188 58.519 58.200 0.219 0.000 0.857 239 S CB -0.004 63.286 63.200 0.151 0.000 0.800 239 S HN 0.401 nan 8.310 nan 0.000 0.540 240 D N 1.900 122.396 120.400 0.161 0.000 2.149 240 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 240 D C 1.787 178.233 176.300 0.243 0.000 0.990 240 D CA 1.118 55.218 54.000 0.166 0.000 0.839 240 D CB -0.372 40.529 40.800 0.168 0.000 0.948 240 D HN 0.648 nan 8.370 nan 0.000 0.460 241 E N 0.360 120.703 120.200 0.238 0.000 2.160 241 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 241 E C 1.921 178.642 176.600 0.203 0.000 0.991 241 E CA 0.992 57.536 56.400 0.240 0.000 0.810 241 E CB 0.016 29.799 29.700 0.138 0.000 0.742 241 E HN 0.190 nan 8.360 nan 0.000 0.466 242 A N 0.877 123.801 122.820 0.173 0.000 1.972 242 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 242 A C 2.138 179.816 177.584 0.157 0.000 1.169 242 A CA 0.957 53.078 52.037 0.141 0.000 0.635 242 A CB -0.495 18.627 19.000 0.203 0.000 0.810 242 A HN 0.297 nan 8.150 nan 0.000 0.446 243 L N -1.445 119.881 121.223 0.171 0.000 2.056 243 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 243 L C 2.603 179.556 176.870 0.137 0.000 1.078 243 L CA 1.189 56.156 54.840 0.211 0.000 0.749 243 L CB -0.844 41.256 42.059 0.068 0.000 0.901 243 L HN 0.472 nan 8.230 nan 0.000 0.433 244 H N -0.068 119.096 119.070 0.158 0.000 2.353 244 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 244 H C 2.210 177.567 175.328 0.048 0.000 1.090 244 H CA 1.170 57.282 56.048 0.107 0.000 1.327 244 H CB 0.103 29.912 29.762 0.077 0.000 1.383 244 H HN 0.342 nan 8.280 nan 0.000 0.508 245 E N 0.600 120.884 120.200 0.140 0.000 2.058 245 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 245 E C 2.556 179.136 176.600 -0.034 0.000 0.997 245 E CA 0.647 57.074 56.400 0.046 0.000 0.801 245 E CB -0.271 29.442 29.700 0.023 0.000 0.746 245 E HN 0.210 nan 8.360 nan 0.000 0.450 246 V N 1.507 121.364 119.914 -0.096 0.000 2.358 246 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 246 V C 2.456 178.254 176.094 -0.494 0.000 1.047 246 V CA 1.621 63.739 62.300 -0.303 0.000 1.035 246 V CB -0.831 30.758 31.823 -0.391 0.000 0.658 246 V HN 0.241 nan 8.190 nan 0.000 0.452 247 A N 0.179 122.734 122.820 -0.441 0.000 1.908 247 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 247 A C 2.432 179.943 177.584 -0.123 0.000 1.181 247 A CA 2.338 54.210 52.037 -0.275 0.000 0.627 247 A CB -0.825 18.227 19.000 0.087 0.000 0.818 247 A HN 0.577 nan 8.150 nan 0.000 0.445 248 A N -0.096 122.693 122.820 -0.051 0.000 1.902 248 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 248 A C 1.765 179.322 177.584 -0.046 0.000 1.181 248 A CA 1.862 53.888 52.037 -0.019 0.000 0.623 248 A CB -0.595 18.413 19.000 0.013 0.000 0.818 248 A HN 0.466 nan 8.150 nan 0.000 0.443 249 D N 0.081 120.436 120.400 -0.075 0.000 2.144 249 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 249 D C 1.931 178.184 176.300 -0.078 0.000 0.984 249 D CA 0.931 54.891 54.000 -0.066 0.000 0.834 249 D CB -0.328 40.434 40.800 -0.063 0.000 0.955 249 D HN 0.458 nan 8.370 nan 0.000 0.465 250 L N 0.646 121.791 121.223 -0.130 0.000 2.027 250 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 250 L C 2.528 179.368 176.870 -0.049 0.000 1.074 250 L CA 1.112 55.891 54.840 -0.102 0.000 0.745 250 L CB -0.425 41.538 42.059 -0.161 0.000 0.898 250 L HN -0.025 nan 8.230 nan 0.000 0.433 251 A N -0.206 122.591 122.820 -0.039 0.000 1.978 251 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 251 A C 2.050 179.629 177.584 -0.008 0.000 1.170 251 A CA 1.593 53.625 52.037 -0.009 0.000 0.636 251 A CB -0.417 18.586 19.000 0.005 0.000 0.810 251 A HN 0.479 nan 8.150 nan 0.000 0.448 252 E N -1.809 118.382 120.200 -0.015 0.000 2.511 252 E HA 0.236 4.586 4.350 -0.000 0.000 0.196 252 E C 1.039 177.632 176.600 -0.011 0.000 1.066 252 E CA 0.316 56.710 56.400 -0.011 0.000 0.871 252 E CB -0.051 29.642 29.700 -0.011 0.000 0.863 252 E HN 0.755 nan 8.360 nan 0.000 0.520 253 G N 0.761 109.553 108.800 -0.014 0.000 2.159 253 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.170 253 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.170 253 G C 0.306 175.197 174.900 -0.015 0.000 1.007 253 G CA -0.230 44.864 45.100 -0.010 0.000 0.672 253 G HN 0.407 nan 8.290 nan 0.000 0.507 254 A N 0.313 123.119 122.820 -0.023 0.000 2.498 254 A HA 0.498 4.818 4.320 -0.000 0.000 0.239 254 A C 1.156 178.728 177.584 -0.021 0.000 1.068 254 A CA 0.951 52.972 52.037 -0.026 0.000 0.766 254 A CB 0.276 19.256 19.000 -0.034 0.000 1.003 254 A HN 0.262 nan 8.150 nan 0.000 0.497 255 D N 1.010 121.395 120.400 -0.025 0.000 2.305 255 D HA 0.117 4.757 4.640 -0.000 0.000 0.206 255 D C 0.027 176.326 176.300 -0.001 0.000 0.974 255 D CA 1.193 55.184 54.000 -0.015 0.000 0.871 255 D CB 0.146 40.931 40.800 -0.025 0.000 0.947 255 D HN 0.623 nan 8.370 nan 0.000 0.516 256 M N 0.519 120.105 119.600 -0.023 0.000 2.413 256 M HA 0.247 4.727 4.480 -0.000 0.000 0.287 256 M C -1.139 175.163 176.300 0.004 0.000 1.186 256 M CA -0.890 54.418 55.300 0.013 0.000 0.927 256 M CB 3.618 36.086 32.600 -0.221 0.000 1.715 256 M HN -0.305 nan 8.290 nan 0.000 0.478 257 V N 0.317 120.284 119.914 0.089 0.000 2.680 257 V HA 0.903 5.023 4.120 -0.000 0.000 0.309 257 V C -1.046 175.099 176.094 0.085 0.000 1.052 257 V CA -0.661 61.662 62.300 0.037 0.000 0.908 257 V CB 2.066 33.882 31.823 -0.011 0.000 1.001 257 V HN 1.044 nan 8.190 nan 0.000 0.431 258 M N 4.037 123.645 119.600 0.013 0.000 2.518 258 M HA 0.809 5.289 4.480 -0.000 0.000 0.300 258 M C -1.692 174.622 176.300 0.023 0.000 1.175 258 M CA -0.454 54.840 55.300 -0.011 0.000 0.890 258 M CB 2.309 34.768 32.600 -0.235 0.000 1.710 258 M HN 0.640 nan 8.290 nan 0.000 0.453 259 V N 3.779 123.730 119.914 0.062 0.000 2.483 259 V HA 0.629 4.749 4.120 -0.000 0.000 0.295 259 V C -0.685 175.488 176.094 0.131 0.000 1.035 259 V CA -0.640 61.735 62.300 0.124 0.000 0.896 259 V CB 1.707 33.632 31.823 0.170 0.000 0.986 259 V HN 0.818 nan 8.190 nan 0.000 0.447 260 K N 5.885 126.387 120.400 0.172 0.000 2.513 260 K HA 0.557 4.877 4.320 -0.000 0.000 0.251 260 K C -2.876 173.821 176.600 0.162 0.000 0.939 260 K CA -1.665 54.743 56.287 0.203 0.000 0.793 260 K CB 3.098 35.758 32.500 0.266 0.000 1.241 260 K HN 0.336 nan 8.250 nan 0.000 0.431 261 P HA 0.155 nan 4.420 nan 0.000 0.306 261 P C -0.092 177.369 177.300 0.270 0.000 1.301 261 P CA -0.107 63.124 63.100 0.217 0.000 0.744 261 P CB 0.533 32.347 31.700 0.191 0.000 1.400 262 G N -1.546 107.425 108.800 0.284 0.000 2.534 262 G HA2 0.028 3.988 3.960 -0.000 0.000 0.220 262 G HA3 0.028 3.988 3.960 -0.000 0.000 0.220 262 G C 1.371 176.552 174.900 0.468 0.000 1.699 262 G CA 0.148 45.465 45.100 0.361 0.000 0.769 262 G HN 0.351 nan 8.290 nan 0.000 0.632 263 M N 1.254 121.103 119.600 0.415 0.000 2.213 263 M HA 0.003 4.483 4.480 -0.000 0.000 0.263 263 M C -0.687 175.577 176.300 -0.059 0.000 1.062 263 M CA 1.336 56.705 55.300 0.116 0.000 1.105 263 M CB -0.433 32.175 32.600 0.014 0.000 1.385 263 M HN 0.115 nan 8.290 nan 0.000 0.417 264 P HA -0.091 nan 4.420 nan 0.000 0.239 264 P C -0.402 176.435 177.300 -0.773 0.000 1.184 264 P CA 1.224 64.040 63.100 -0.473 0.000 0.760 264 P CB -0.189 31.116 31.700 -0.657 0.000 0.884 265 Y N -2.230 118.025 120.300 -0.075 0.000 2.721 265 Y HA 0.283 4.833 4.550 -0.000 0.000 0.251 265 Y C 1.604 177.520 175.900 0.026 0.000 1.136 265 Y CA -0.303 57.756 58.100 -0.068 0.000 1.142 265 Y CB -0.384 38.012 38.460 -0.106 0.000 1.212 265 Y HN -0.210 nan 8.280 nan 0.000 0.565 266 L N 0.613 121.882 121.223 0.077 0.000 2.191 266 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 266 L C 2.114 179.030 176.870 0.076 0.000 1.103 266 L CA 1.637 56.535 54.840 0.098 0.000 0.769 266 L CB -0.201 41.870 42.059 0.019 0.000 0.908 266 L HN 0.429 nan 8.230 nan 0.000 0.438 267 D N 0.394 120.818 120.400 0.040 0.000 2.144 267 D HA -0.215 4.425 4.640 -0.000 0.000 0.199 267 D C 2.019 178.374 176.300 0.091 0.000 0.984 267 D CA 1.185 55.211 54.000 0.043 0.000 0.834 267 D CB -0.186 40.624 40.800 0.017 0.000 0.955 267 D HN 0.241 nan 8.370 nan 0.000 0.465 268 I N 1.188 121.844 120.570 0.145 0.000 2.252 268 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 268 I C 2.814 179.035 176.117 0.174 0.000 1.102 268 I CA 0.387 61.805 61.300 0.196 0.000 1.385 268 I CB -1.117 37.064 38.000 0.303 0.000 1.064 268 I HN -0.039 nan 8.210 nan 0.000 0.414 269 V N 1.266 121.281 119.914 0.169 0.000 2.282 269 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 269 V C 2.781 178.938 176.094 0.105 0.000 1.057 269 V CA 2.053 64.437 62.300 0.140 0.000 1.032 269 V CB -0.883 31.032 31.823 0.153 0.000 0.645 269 V HN 0.314 nan 8.190 nan 0.000 0.447 270 R N 0.613 121.166 120.500 0.088 0.000 2.097 270 R HA -0.167 4.173 4.340 -0.000 0.000 0.236 270 R C 2.423 178.756 176.300 0.055 0.000 1.135 270 R CA 1.959 58.093 56.100 0.058 0.000 0.934 270 R CB -0.549 29.776 30.300 0.041 0.000 0.846 270 R HN 0.469 nan 8.270 nan 0.000 0.431 271 R N -0.725 119.816 120.500 0.067 0.000 2.096 271 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 271 R C 2.275 178.619 176.300 0.073 0.000 1.127 271 R CA 1.489 57.621 56.100 0.053 0.000 0.968 271 R CB -0.427 29.914 30.300 0.068 0.000 0.861 271 R HN 0.109 nan 8.270 nan 0.000 0.440 272 V N 1.539 121.538 119.914 0.142 0.000 2.307 272 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 272 V C 2.312 178.538 176.094 0.220 0.000 1.045 272 V CA 1.775 64.222 62.300 0.246 0.000 1.024 272 V CB -0.386 31.572 31.823 0.225 0.000 0.651 272 V HN 0.180 nan 8.190 nan 0.000 0.449 273 K N 0.757 121.231 120.400 0.123 0.000 2.026 273 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 273 K C 1.717 178.346 176.600 0.047 0.000 1.048 273 K CA 1.888 58.226 56.287 0.085 0.000 0.929 273 K CB -0.727 31.800 32.500 0.044 0.000 0.713 273 K HN 0.433 nan 8.250 nan 0.000 0.439 274 D N 0.564 120.972 120.400 0.014 0.000 2.117 274 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 274 D C 1.740 177.983 176.300 -0.096 0.000 0.987 274 D CA 1.046 55.028 54.000 -0.030 0.000 0.829 274 D CB 0.027 40.807 40.800 -0.033 0.000 0.961 274 D HN 0.345 nan 8.370 nan 0.000 0.460 275 E N -0.523 119.566 120.200 -0.185 0.000 2.076 275 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 275 E C 1.867 178.161 176.600 -0.509 0.000 0.979 275 E CA 0.592 56.721 56.400 -0.452 0.000 0.807 275 E CB -0.164 29.091 29.700 -0.741 0.000 0.761 275 E HN 0.372 nan 8.360 nan 0.000 0.454 276 F N 0.124 120.075 119.950 0.003 0.000 2.678 276 F HA 0.273 4.800 4.527 -0.000 0.000 0.291 276 F C 0.538 176.343 175.800 0.008 0.000 1.123 276 F CA -0.256 57.747 58.000 0.005 0.000 1.395 276 F CB 0.086 39.093 39.000 0.010 0.000 1.121 276 F HN -0.274 nan 8.300 nan 0.000 0.592 277 R N 0.369 120.954 120.500 0.140 0.000 3.225 277 R HA -0.133 4.207 4.340 -0.000 0.000 0.245 277 R C -0.299 176.059 176.300 0.098 0.000 0.928 277 R CA 0.335 56.487 56.100 0.086 0.000 0.632 277 R CB -2.014 28.313 30.300 0.045 0.000 1.038 277 R HN 0.272 nan 8.270 nan 0.000 0.461 278 A N 0.449 123.343 122.820 0.123 0.000 2.387 278 A HA 0.773 5.093 4.320 -0.000 0.000 0.303 278 A C -2.520 175.112 177.584 0.080 0.000 1.145 278 A CA -1.908 50.187 52.037 0.097 0.000 0.801 278 A CB 1.139 20.198 19.000 0.098 0.000 1.342 278 A HN -0.046 nan 8.150 nan 0.000 0.440 279 P HA 0.267 nan 4.420 nan 0.000 0.271 279 P C -0.734 176.668 177.300 0.170 0.000 1.233 279 P CA 0.668 63.843 63.100 0.125 0.000 0.764 279 P CB 0.674 32.518 31.700 0.240 0.000 0.825 280 T N 4.453 118.969 114.554 -0.064 0.000 2.812 280 T HA 0.584 4.934 4.350 -0.000 0.000 0.282 280 T C -0.567 173.924 174.700 -0.347 0.000 0.990 280 T CA -0.118 61.960 62.100 -0.037 0.000 0.960 280 T CB 0.336 69.190 68.868 -0.023 0.000 0.948 280 T HN 0.026 nan 8.240 nan 0.000 0.438 281 F N 1.458 121.369 119.950 -0.065 0.000 2.598 281 F HA 0.826 5.353 4.527 -0.000 0.000 0.327 281 F C -0.036 175.688 175.800 -0.125 0.000 1.057 281 F CA -1.037 56.893 58.000 -0.116 0.000 0.957 281 F CB 1.823 40.727 39.000 -0.161 0.000 1.278 281 F HN 0.287 nan 8.300 nan 0.000 0.484 282 V N 1.784 121.666 119.914 -0.054 0.000 2.932 282 V HA 0.473 4.593 4.120 -0.000 0.000 0.307 282 V C -2.177 173.801 176.094 -0.195 0.000 1.147 282 V CA -0.634 61.589 62.300 -0.129 0.000 0.951 282 V CB 2.125 33.816 31.823 -0.221 0.000 1.031 282 V HN 0.579 nan 8.190 nan 0.000 0.426 283 Y N 4.931 125.110 120.300 -0.200 0.000 2.369 283 Y HA 0.474 5.024 4.550 0.000 0.000 0.337 283 Y C 0.204 176.048 175.900 -0.093 0.000 0.961 283 Y CA -0.652 57.361 58.100 -0.146 0.000 1.186 283 Y CB 1.534 39.968 38.460 -0.043 0.000 1.139 283 Y HN 0.750 nan 8.280 nan 0.000 0.494 284 Q N 6.726 126.634 119.800 0.179 0.000 2.402 284 Q HA 0.423 4.763 4.340 -0.000 0.000 0.238 284 Q C -0.447 175.844 176.000 0.485 0.000 1.126 284 Q CA -0.467 55.517 55.803 0.302 0.000 0.904 284 Q CB 0.270 29.190 28.738 0.304 0.000 1.357 284 Q HN 0.657 nan 8.270 nan 0.000 0.491 285 V N 1.174 121.327 119.914 0.399 0.000 3.441 285 V HA 0.210 4.330 4.120 -0.000 0.000 0.300 285 V C 1.465 177.847 176.094 0.479 0.000 1.062 285 V CA 0.384 62.893 62.300 0.348 0.000 1.064 285 V CB 0.992 32.928 31.823 0.189 0.000 1.197 285 V HN 0.900 nan 8.190 nan 0.000 0.451 286 S N 0.899 116.865 115.700 0.443 0.000 2.372 286 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 286 S C 1.907 176.680 174.600 0.288 0.000 1.044 286 S CA 1.713 60.071 58.200 0.263 0.000 1.050 286 S CB -1.594 61.745 63.200 0.231 0.000 0.901 286 S HN 1.596 nan 8.310 nan 0.000 0.447 287 G N 1.191 110.181 108.800 0.316 0.000 2.422 287 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.218 287 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.218 287 G C 1.376 176.502 174.900 0.376 0.000 1.140 287 G CA 0.713 46.001 45.100 0.314 0.000 0.775 287 G HN 0.679 nan 8.290 nan 0.000 0.545 288 E N -0.680 119.769 120.200 0.415 0.000 2.047 288 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 288 E C 2.036 178.955 176.600 0.530 0.000 0.987 288 E CA 0.851 57.523 56.400 0.453 0.000 0.799 288 E CB -0.272 29.669 29.700 0.402 0.000 0.752 288 E HN 0.548 nan 8.360 nan 0.000 0.449 289 Y N 1.456 121.943 120.300 0.312 0.000 2.097 289 Y HA -0.294 4.256 4.550 -0.000 0.000 0.282 289 Y C 2.280 178.285 175.900 0.174 0.000 1.152 289 Y CA 1.775 59.950 58.100 0.125 0.000 1.136 289 Y CB -0.376 38.028 38.460 -0.094 0.000 0.975 289 Y HN 0.004 nan 8.280 nan 0.000 0.498 290 A N 1.145 124.121 122.820 0.260 0.000 1.902 290 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 290 A C 2.380 180.028 177.584 0.106 0.000 1.181 290 A CA 2.202 54.331 52.037 0.153 0.000 0.623 290 A CB -1.070 18.027 19.000 0.162 0.000 0.818 290 A HN 0.737 nan 8.150 nan 0.000 0.443 291 M N -1.944 117.756 119.600 0.166 0.000 2.229 291 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 291 M C 1.859 178.190 176.300 0.052 0.000 1.063 291 M CA 2.175 57.539 55.300 0.107 0.000 1.114 291 M CB -0.826 31.846 32.600 0.120 0.000 1.387 291 M HN 0.396 nan 8.290 nan 0.000 0.420 292 H N 0.483 119.621 119.070 0.113 0.000 2.333 292 H HA -0.022 4.534 4.556 0.000 0.000 0.302 292 H C 2.040 177.398 175.328 0.050 0.000 1.075 292 H CA 2.363 58.477 56.048 0.109 0.000 1.348 292 H CB -0.215 29.669 29.762 0.204 0.000 1.393 292 H HN 0.387 nan 8.280 nan 0.000 0.509 293 M N 0.478 120.139 119.600 0.103 0.000 2.296 293 M HA 0.028 4.508 4.480 -0.000 0.000 0.265 293 M C 2.182 178.461 176.300 -0.034 0.000 1.064 293 M CA 1.420 56.714 55.300 -0.010 0.000 1.109 293 M CB -0.458 31.975 32.600 -0.278 0.000 1.396 293 M HN 0.266 nan 8.290 nan 0.000 0.430 294 G N -0.713 108.061 108.800 -0.043 0.000 2.404 294 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.215 294 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.215 294 G C 1.543 176.316 174.900 -0.213 0.000 1.174 294 G CA 0.818 45.851 45.100 -0.112 0.000 0.780 294 G HN 0.630 nan 8.290 nan 0.000 0.537 295 A N 0.648 123.405 122.820 -0.105 0.000 1.898 295 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 295 A C 2.396 179.930 177.584 -0.082 0.000 1.181 295 A CA 1.167 53.167 52.037 -0.061 0.000 0.620 295 A CB -0.330 18.751 19.000 0.135 0.000 0.819 295 A HN 0.371 nan 8.150 nan 0.000 0.442 296 I N -0.531 120.020 120.570 -0.032 0.000 2.142 296 I HA -0.324 3.846 4.170 -0.000 0.000 0.240 296 I C 2.798 178.869 176.117 -0.077 0.000 1.078 296 I CA 1.613 62.900 61.300 -0.021 0.000 1.343 296 I CB -0.458 37.551 38.000 0.016 0.000 1.046 296 I HN 0.424 nan 8.210 nan 0.000 0.405 297 Q N 0.477 120.212 119.800 -0.108 0.000 2.124 297 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 297 Q C 1.649 177.524 176.000 -0.209 0.000 0.977 297 Q CA 1.533 57.262 55.803 -0.123 0.000 0.850 297 Q CB -0.339 28.334 28.738 -0.109 0.000 0.901 297 Q HN 0.619 nan 8.270 nan 0.000 0.429 298 N N -0.638 117.822 118.700 -0.399 0.000 2.550 298 N HA -0.022 4.718 4.740 -0.000 0.000 0.186 298 N C 0.731 176.005 175.510 -0.394 0.000 1.110 298 N CA 0.223 52.886 53.050 -0.646 0.000 0.912 298 N CB 0.238 37.750 38.487 -1.626 0.000 0.968 298 N HN 0.345 nan 8.380 nan 0.000 0.448 299 G N 0.249 108.946 108.800 -0.172 0.000 2.153 299 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.252 299 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.252 299 G C 0.367 175.386 174.900 0.198 0.000 0.994 299 G CA 0.115 45.226 45.100 0.018 0.000 0.698 299 G HN 0.392 nan 8.290 nan 0.000 0.521 300 W N -0.393 120.905 121.300 -0.003 0.000 2.576 300 W HA 0.524 5.184 4.660 -0.000 0.000 0.270 300 W C 1.301 177.813 176.519 -0.013 0.000 1.255 300 W CA 0.182 57.522 57.345 -0.009 0.000 1.314 300 W CB -0.142 29.310 29.460 -0.013 0.000 1.101 300 W HN 0.221 nan 8.180 nan 0.000 0.595 301 L N -0.416 120.927 121.223 0.201 0.000 2.401 301 L HA 0.644 4.984 4.340 -0.000 0.000 0.266 301 L C 0.321 177.231 176.870 0.066 0.000 0.991 301 L CA -1.172 53.733 54.840 0.109 0.000 0.818 301 L CB 1.438 43.553 42.059 0.094 0.000 1.321 301 L HN -0.349 nan 8.230 nan 0.000 0.413 302 A N 1.268 124.114 122.820 0.043 0.000 2.366 302 A HA 0.187 4.507 4.320 -0.000 0.000 0.249 302 A C 0.938 178.525 177.584 0.005 0.000 1.084 302 A CA -0.084 51.966 52.037 0.022 0.000 0.794 302 A CB 0.262 19.270 19.000 0.014 0.000 1.034 302 A HN 0.935 nan 8.150 nan 0.000 0.491 303 E N 0.598 120.794 120.200 -0.007 0.000 2.267 303 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 303 E C 2.046 178.608 176.600 -0.063 0.000 0.998 303 E CA 1.377 57.757 56.400 -0.033 0.000 0.830 303 E CB -0.131 29.557 29.700 -0.019 0.000 0.751 303 E HN 0.885 nan 8.360 nan 0.000 0.491 304 S N 0.351 116.026 115.700 -0.041 0.000 2.465 304 S HA -0.133 4.337 4.470 -0.000 0.000 0.241 304 S C 2.011 176.571 174.600 -0.066 0.000 1.000 304 S CA 0.810 58.980 58.200 -0.049 0.000 0.964 304 S CB -0.226 62.957 63.200 -0.028 0.000 0.763 304 S HN 0.148 nan 8.310 nan 0.000 0.512 305 V N 1.433 121.314 119.914 -0.055 0.000 2.759 305 V HA -0.060 4.060 4.120 -0.000 0.000 0.256 305 V C 1.998 178.002 176.094 -0.150 0.000 1.080 305 V CA 1.431 63.707 62.300 -0.040 0.000 1.101 305 V CB -0.556 31.302 31.823 0.057 0.000 0.698 305 V HN 0.612 nan 8.190 nan 0.000 0.477 306 I N -0.847 119.556 120.570 -0.279 0.000 2.113 306 I HA -0.257 3.913 4.170 -0.000 0.000 0.238 306 I C 2.390 178.324 176.117 -0.305 0.000 1.070 306 I CA 1.774 62.760 61.300 -0.523 0.000 1.332 306 I CB -0.403 37.186 38.000 -0.684 0.000 1.044 306 I HN 0.267 nan 8.210 nan 0.000 0.402 307 L N 0.709 121.820 121.223 -0.187 0.000 2.013 307 L HA -0.304 4.036 4.340 -0.000 0.000 0.212 307 L C 2.638 179.448 176.870 -0.100 0.000 1.073 307 L CA 1.945 56.720 54.840 -0.108 0.000 0.753 307 L CB -0.391 41.624 42.059 -0.074 0.000 0.890 307 L HN 0.377 nan 8.230 nan 0.000 0.432 308 E N -0.490 119.647 120.200 -0.105 0.000 2.051 308 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 308 E C 2.202 178.721 176.600 -0.135 0.000 0.991 308 E CA 1.689 58.033 56.400 -0.094 0.000 0.799 308 E CB 0.017 29.676 29.700 -0.067 0.000 0.748 308 E HN 0.631 nan 8.360 nan 0.000 0.449 309 S N 0.354 115.952 115.700 -0.170 0.000 2.382 309 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 309 S C 2.075 176.496 174.600 -0.298 0.000 1.027 309 S CA 1.018 59.069 58.200 -0.248 0.000 0.991 309 S CB -0.509 62.503 63.200 -0.312 0.000 0.823 309 S HN 0.307 nan 8.310 nan 0.000 0.469 310 L N 0.904 122.065 121.223 -0.103 0.000 2.109 310 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 310 L C 2.979 179.865 176.870 0.026 0.000 1.086 310 L CA 1.415 56.309 54.840 0.089 0.000 0.760 310 L CB -1.225 40.895 42.059 0.103 0.000 0.910 310 L HN 0.340 nan 8.230 nan 0.000 0.437 311 T N 0.183 114.707 114.554 -0.049 0.000 2.788 311 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 311 T C 2.045 176.696 174.700 -0.082 0.000 1.044 311 T CA 1.295 63.367 62.100 -0.046 0.000 1.139 311 T CB -0.186 68.648 68.868 -0.056 0.000 0.867 311 T HN 0.439 nan 8.240 nan 0.000 0.454 312 A N 1.069 123.778 122.820 -0.185 0.000 1.908 312 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 312 A C 1.917 179.381 177.584 -0.201 0.000 1.181 312 A CA 1.452 53.345 52.037 -0.240 0.000 0.627 312 A CB -0.959 17.816 19.000 -0.376 0.000 0.818 312 A HN 0.459 nan 8.150 nan 0.000 0.445 313 F N 0.433 120.375 119.950 -0.013 0.000 2.134 313 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 313 F C 2.344 178.125 175.800 -0.033 0.000 1.097 313 F CA 1.441 59.432 58.000 -0.014 0.000 1.264 313 F CB -0.344 38.648 39.000 -0.012 0.000 1.001 313 F HN 0.063 nan 8.300 nan 0.000 0.479 314 K N 0.276 120.749 120.400 0.123 0.000 2.026 314 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 314 K C 2.213 178.824 176.600 0.018 0.000 1.048 314 K CA 1.127 57.441 56.287 0.044 0.000 0.929 314 K CB -0.750 31.763 32.500 0.021 0.000 0.713 314 K HN 0.225 nan 8.250 nan 0.000 0.439 315 R N 0.746 121.248 120.500 0.002 0.000 2.091 315 R HA -0.092 4.248 4.340 -0.000 0.000 0.238 315 R C 1.996 178.297 176.300 0.001 0.000 1.136 315 R CA 1.487 57.581 56.100 -0.010 0.000 0.959 315 R CB -0.180 30.102 30.300 -0.030 0.000 0.856 315 R HN 0.176 nan 8.270 nan 0.000 0.437 316 A N -0.812 122.019 122.820 0.018 0.000 2.168 316 A HA 0.106 4.426 4.320 -0.000 0.000 0.215 316 A C 1.448 179.056 177.584 0.040 0.000 1.152 316 A CA 1.266 53.324 52.037 0.035 0.000 0.716 316 A CB -0.077 18.962 19.000 0.066 0.000 0.794 316 A HN 0.628 nan 8.150 nan 0.000 0.465 317 G N -2.801 106.016 108.800 0.029 0.000 2.205 317 G HA2 0.218 4.178 3.960 -0.000 0.000 0.180 317 G HA3 0.218 4.178 3.960 -0.000 0.000 0.180 317 G C 0.345 175.233 174.900 -0.021 0.000 1.004 317 G CA 0.025 45.129 45.100 0.008 0.000 0.670 317 G HN 1.424 nan 8.290 nan 0.000 0.496 318 A N 0.495 123.308 122.820 -0.013 0.000 2.477 318 A HA 0.536 4.856 4.320 -0.000 0.000 0.246 318 A C 1.141 178.606 177.584 -0.197 0.000 1.078 318 A CA 0.864 52.835 52.037 -0.110 0.000 0.770 318 A CB 0.308 19.267 19.000 -0.068 0.000 1.011 318 A HN 0.195 nan 8.150 nan 0.000 0.494 319 D N 1.481 121.646 120.400 -0.392 0.000 2.183 319 D HA 0.123 4.763 4.640 -0.000 0.000 0.205 319 D C 0.917 176.923 176.300 -0.490 0.000 0.962 319 D CA 1.681 55.422 54.000 -0.432 0.000 0.849 319 D CB 0.328 40.807 40.800 -0.535 0.000 0.978 319 D HN 0.686 nan 8.370 nan 0.000 0.488 320 G N 0.023 108.366 108.800 -0.762 0.000 2.690 320 G HA2 0.608 4.568 3.960 -0.000 0.000 0.293 320 G HA3 0.608 4.568 3.960 -0.000 0.000 0.293 320 G C -1.413 173.381 174.900 -0.177 0.000 1.399 320 G CA -0.581 44.323 45.100 -0.326 0.000 0.890 320 G HN -0.019 nan 8.290 nan 0.000 0.485 321 I N 0.656 121.170 120.570 -0.093 0.000 2.478 321 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 321 I C -0.914 175.077 176.117 -0.210 0.000 1.042 321 I CA -0.655 60.526 61.300 -0.200 0.000 1.067 321 I CB 2.201 40.095 38.000 -0.177 0.000 1.233 321 I HN 0.122 nan 8.210 nan 0.000 0.431 322 L N 5.628 126.657 121.223 -0.324 0.000 2.315 322 L HA 0.510 4.850 4.340 -0.000 0.000 0.283 322 L C 0.358 176.950 176.870 -0.464 0.000 1.089 322 L CA 0.449 54.978 54.840 -0.518 0.000 0.833 322 L CB 0.902 42.402 42.059 -0.931 0.000 1.170 322 L HN 0.595 nan 8.230 nan 0.000 0.442 323 T N 1.531 115.856 114.554 -0.383 0.000 3.032 323 T HA 0.353 4.703 4.350 -0.000 0.000 0.312 323 T C 0.518 175.042 174.700 -0.294 0.000 1.078 323 T CA -0.372 61.610 62.100 -0.197 0.000 1.028 323 T CB 0.483 69.382 68.868 0.053 0.000 1.091 323 T HN 0.376 nan 8.240 nan 0.000 0.457 324 Y N 2.899 123.130 120.300 -0.116 0.000 2.616 324 Y HA 0.189 4.739 4.550 0.000 0.000 0.296 324 Y C 1.271 177.047 175.900 -0.207 0.000 1.154 324 Y CA 0.337 58.239 58.100 -0.331 0.000 1.325 324 Y CB -0.271 37.736 38.460 -0.755 0.000 1.007 324 Y HN 0.645 nan 8.280 nan 0.000 0.542 325 F N -0.944 119.158 119.950 0.253 0.000 2.804 325 F HA 0.176 4.703 4.527 -0.000 0.000 0.303 325 F C 2.091 177.935 175.800 0.073 0.000 1.154 325 F CA 0.046 58.181 58.000 0.226 0.000 1.401 325 F CB -0.702 38.419 39.000 0.200 0.000 1.106 325 F HN 0.030 nan 8.300 nan 0.000 0.568 326 A N 0.279 123.161 122.820 0.104 0.000 1.908 326 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 326 A C 2.413 180.012 177.584 0.025 0.000 1.181 326 A CA 1.864 53.905 52.037 0.006 0.000 0.627 326 A CB -0.527 18.387 19.000 -0.143 0.000 0.818 326 A HN 0.355 nan 8.150 nan 0.000 0.445 327 K N -0.723 119.694 120.400 0.028 0.000 2.025 327 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 327 K C 2.299 178.985 176.600 0.143 0.000 1.049 327 K CA 1.515 57.864 56.287 0.103 0.000 0.933 327 K CB -0.201 32.411 32.500 0.187 0.000 0.714 327 K HN 0.629 nan 8.250 nan 0.000 0.438 328 Q N -0.183 119.730 119.800 0.188 0.000 2.061 328 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 328 Q C 2.092 178.165 176.000 0.121 0.000 0.984 328 Q CA 1.853 57.766 55.803 0.182 0.000 0.846 328 Q CB -0.173 28.734 28.738 0.281 0.000 0.902 328 Q HN 0.408 nan 8.270 nan 0.000 0.421 329 A N 0.799 123.693 122.820 0.123 0.000 1.898 329 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 329 A C 2.275 179.891 177.584 0.053 0.000 1.181 329 A CA 1.462 53.538 52.037 0.066 0.000 0.620 329 A CB -0.803 18.237 19.000 0.067 0.000 0.819 329 A HN 0.406 nan 8.150 nan 0.000 0.442 330 A N -0.107 122.749 122.820 0.060 0.000 1.940 330 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 330 A C 1.907 179.524 177.584 0.054 0.000 1.176 330 A CA 1.729 53.796 52.037 0.050 0.000 0.631 330 A CB -0.506 18.526 19.000 0.052 0.000 0.814 330 A HN 0.649 nan 8.150 nan 0.000 0.446 331 E N -0.518 119.723 120.200 0.067 0.000 2.072 331 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 331 E C 2.311 178.938 176.600 0.045 0.000 0.985 331 E CA 1.287 57.723 56.400 0.060 0.000 0.801 331 E CB -0.174 29.570 29.700 0.074 0.000 0.750 331 E HN 0.733 nan 8.360 nan 0.000 0.452 332 Q N 0.301 120.125 119.800 0.040 0.000 2.079 332 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 332 Q C 2.326 178.338 176.000 0.021 0.000 0.974 332 Q CA 0.950 56.768 55.803 0.026 0.000 0.840 332 Q CB -0.025 28.721 28.738 0.014 0.000 0.898 332 Q HN 0.303 nan 8.270 nan 0.000 0.430 333 L N 0.173 121.409 121.223 0.023 0.000 2.156 333 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 333 L C 2.621 179.503 176.870 0.020 0.000 1.095 333 L CA 0.812 55.663 54.840 0.018 0.000 0.770 333 L CB -0.368 41.701 42.059 0.018 0.000 0.914 333 L HN 0.159 nan 8.230 nan 0.000 0.439 334 R N 0.302 120.817 120.500 0.026 0.000 2.115 334 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 334 R C 1.761 178.075 176.300 0.023 0.000 1.111 334 R CA 0.766 56.881 56.100 0.026 0.000 0.976 334 R CB 0.152 30.471 30.300 0.032 0.000 0.870 334 R HN 0.216 nan 8.270 nan 0.000 0.445 335 R N -0.954 119.559 120.500 0.022 0.000 1.451 335 R HA 0.213 4.553 4.340 -0.000 0.000 0.066 335 R C 0.405 176.715 176.300 0.016 0.000 0.461 335 R CA 1.064 57.176 56.100 0.019 0.000 2.066 335 R CB -0.140 30.171 30.300 0.019 0.000 0.491 335 R HN 0.336 nan 8.270 nan 0.000 0.765 336 G N 0.000 108.816 108.800 0.026 0.000 5.446 336 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 336 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 336 G CA 0.000 nan 45.100 nan 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925