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 13pk_1_D DATA FIRST_RESID 5 DATA SEQUENCE EKKSINECDL KGKKVLIRVD FNVPVKNGKI TNDYRIRSAL PTLKKVLTEG DATA SEQUENCE GSCVLMSHLG RPKGIPMAQA GKIRSTGGVP GFQQKATLKP VAKRLSELLL DATA SEQUENCE RPVTFAPDCL NAADVVSKMS PGDVVLLENV RFYKEEGSKK AKDREAMAKI DATA SEQUENCE LASYGDVYIS DAFGTAHRDS ATMTGIPKIL GNGAAGYLME KEISYFAKVL DATA SEQUENCE GNPPRPLVAI VGGAKVSDKI QLLDNMLQRI DYLLIGGAMA YTFLKAQGYS DATA SEQUENCE IGKSKCEESK LEFARSLLKK AEDRKVQVIL PIDHVCHTEF KAVDSPLITE DATA SEQUENCE DQNIPEGHMA LDIGPKTIEK YVQTIGKCKS AIWNGPMGVF EMVPYSKGTF DATA SEQUENCE AIAKAMGRGT HEHGLMSIIG GGDSASAAEL SGEAKRMSHV STGGGASLEL DATA SEQUENCE LEGKTLPGVT VLDDK 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.627 176.600 0.045 0.000 1.382 5 E CA 0.000 56.424 56.400 0.041 0.000 0.976 5 E CB 0.000 29.722 29.700 0.036 0.000 0.812 6 K N 0.865 121.298 120.400 0.055 0.000 2.221 6 K HA 0.396 4.717 4.320 0.000 0.000 0.243 6 K C -0.034 176.599 176.600 0.055 0.000 0.968 6 K CA -0.850 55.472 56.287 0.057 0.000 0.846 6 K CB 2.125 34.668 32.500 0.071 0.000 1.141 6 K HN 0.360 nan 8.250 nan 0.000 0.434 7 K N 1.197 121.627 120.400 0.050 0.000 2.412 7 K HA 0.024 4.344 4.320 0.000 0.000 0.281 7 K C 0.079 176.705 176.600 0.043 0.000 1.027 7 K CA 0.247 56.561 56.287 0.045 0.000 0.989 7 K CB 0.572 33.095 32.500 0.040 0.000 0.935 7 K HN 0.554 nan 8.250 nan 0.000 0.475 8 S N 3.497 119.223 115.700 0.043 0.000 2.687 8 S HA 0.220 4.690 4.470 0.000 0.000 0.283 8 S C 1.625 176.216 174.600 -0.015 0.000 1.170 8 S CA -0.830 57.390 58.200 0.034 0.000 1.008 8 S CB 0.535 63.791 63.200 0.093 0.000 1.026 8 S HN 0.583 nan 8.310 nan 0.000 0.541 9 I N 1.865 122.369 120.570 -0.110 0.000 2.335 9 I HA -0.209 3.961 4.170 0.000 0.000 0.251 9 I C 1.986 178.061 176.117 -0.068 0.000 1.129 9 I CA 1.553 62.758 61.300 -0.159 0.000 1.402 9 I CB -1.033 36.742 38.000 -0.376 0.000 1.069 9 I HN 0.628 nan 8.210 nan 0.000 0.424 10 N N 1.021 119.723 118.700 0.003 0.000 2.192 10 N HA -0.208 4.532 4.740 0.000 0.000 0.188 10 N C 1.440 176.976 175.510 0.043 0.000 1.013 10 N CA 1.373 54.466 53.050 0.072 0.000 0.863 10 N CB -0.089 38.482 38.487 0.141 0.000 0.990 10 N HN 0.408 nan 8.380 nan 0.000 0.430 11 E N -0.556 119.663 120.200 0.032 0.000 2.489 11 E HA 0.112 4.462 4.350 0.000 0.000 0.193 11 E C -0.463 176.147 176.600 0.017 0.000 1.057 11 E CA 0.014 56.430 56.400 0.027 0.000 0.866 11 E CB 0.227 29.944 29.700 0.029 0.000 0.916 11 E HN 0.311 nan 8.360 nan 0.000 0.500 12 C N 0.931 120.235 119.300 0.007 0.000 2.364 12 C HA 0.359 4.819 4.460 0.000 0.000 0.356 12 C C 0.233 175.225 174.990 0.005 0.000 1.201 12 C CA -1.398 57.622 59.018 0.004 0.000 2.227 12 C CB 0.715 28.451 27.740 -0.008 0.000 2.387 12 C HN 0.248 nan 8.230 nan 0.000 0.546 13 D N 1.159 121.564 120.400 0.008 0.000 2.313 13 D HA 0.363 5.003 4.640 0.000 0.000 0.239 13 D C 0.338 176.641 176.300 0.005 0.000 1.142 13 D CA -0.133 53.872 54.000 0.008 0.000 0.847 13 D CB 0.482 41.288 40.800 0.010 0.000 1.082 13 D HN 0.506 nan 8.370 nan 0.000 0.480 14 L N 2.386 123.610 121.223 0.003 0.000 2.575 14 L HA 0.212 4.552 4.340 0.000 0.000 0.228 14 L C 1.001 177.873 176.870 0.003 0.000 1.075 14 L CA -0.413 54.426 54.840 -0.001 0.000 0.867 14 L CB -0.162 41.891 42.059 -0.010 0.000 1.097 14 L HN 0.205 nan 8.230 nan 0.000 0.485 15 K N 1.721 122.125 120.400 0.006 0.000 2.473 15 K HA 0.092 4.412 4.320 0.000 0.000 0.277 15 K C 1.189 177.794 176.600 0.008 0.000 1.052 15 K CA 1.075 57.367 56.287 0.008 0.000 1.114 15 K CB 0.006 32.512 32.500 0.009 0.000 0.869 15 K HN 0.265 nan 8.250 nan 0.000 0.481 16 G N 3.254 112.058 108.800 0.007 0.000 2.212 16 G HA2 -0.343 3.618 3.960 0.000 0.000 0.267 16 G HA3 -0.343 3.618 3.960 0.000 0.000 0.267 16 G C -0.386 174.519 174.900 0.009 0.000 1.002 16 G CA 0.887 45.992 45.100 0.008 0.000 0.729 16 G HN 0.573 nan 8.290 nan 0.000 0.517 17 K N -0.168 120.237 120.400 0.008 0.000 2.156 17 K HA 0.448 4.769 4.320 0.000 0.000 0.254 17 K C 0.088 176.694 176.600 0.011 0.000 0.950 17 K CA -0.828 55.465 56.287 0.011 0.000 0.849 17 K CB 1.528 34.035 32.500 0.011 0.000 1.100 17 K HN 0.076 nan 8.250 nan 0.000 0.434 18 K N 2.030 122.441 120.400 0.018 0.000 2.284 18 K HA 0.184 4.504 4.320 0.000 0.000 0.287 18 K C -0.630 175.984 176.600 0.023 0.000 1.081 18 K CA -0.394 55.905 56.287 0.020 0.000 0.910 18 K CB 0.861 33.380 32.500 0.031 0.000 1.088 18 K HN 0.235 nan 8.250 nan 0.000 0.478 19 V N 4.907 124.824 119.914 0.006 0.000 2.407 19 V HA 0.153 4.273 4.120 0.000 0.000 0.278 19 V C -0.140 175.946 176.094 -0.014 0.000 1.037 19 V CA -0.948 61.347 62.300 -0.009 0.000 0.900 19 V CB 0.952 32.751 31.823 -0.040 0.000 0.983 19 V HN 0.507 nan 8.190 nan 0.000 0.459 20 L N 6.742 127.966 121.223 0.002 0.000 2.278 20 L HA 0.493 4.833 4.340 0.000 0.000 0.287 20 L C -0.120 176.648 176.870 -0.170 0.000 1.072 20 L CA 0.326 55.170 54.840 0.006 0.000 0.819 20 L CB 0.567 42.719 42.059 0.155 0.000 1.176 20 L HN 0.472 nan 8.230 nan 0.000 0.435 21 I N 4.249 124.713 120.570 -0.176 0.000 2.436 21 I HA 0.423 4.593 4.170 0.000 0.000 0.289 21 I C 0.115 176.078 176.117 -0.257 0.000 1.010 21 I CA -0.908 60.223 61.300 -0.281 0.000 1.098 21 I CB 1.706 39.580 38.000 -0.210 0.000 1.266 21 I HN 0.372 nan 8.210 nan 0.000 0.434 22 R N 6.271 126.585 120.500 -0.310 0.000 2.198 22 R HA 0.505 4.845 4.340 0.000 0.000 0.339 22 R C -0.853 175.325 176.300 -0.203 0.000 1.020 22 R CA -0.359 55.635 56.100 -0.177 0.000 0.864 22 R CB 1.027 31.295 30.300 -0.053 0.000 1.105 22 R HN 0.599 nan 8.270 nan 0.000 0.463 23 V N 0.098 119.829 119.914 -0.306 0.000 3.096 23 V HA 0.520 4.640 4.120 0.000 0.000 0.319 23 V C -0.197 175.712 176.094 -0.308 0.000 1.103 23 V CA -1.063 61.001 62.300 -0.394 0.000 1.016 23 V CB 2.111 33.397 31.823 -0.896 0.000 1.090 23 V HN 0.498 nan 8.190 nan 0.000 0.449 24 D N 0.995 121.305 120.400 -0.150 0.000 2.485 24 D HA 0.392 5.032 4.640 0.000 0.000 0.229 24 D C -0.485 175.930 176.300 0.192 0.000 1.101 24 D CA -0.512 53.483 54.000 -0.008 0.000 0.906 24 D CB 0.449 41.297 40.800 0.081 0.000 1.019 24 D HN 0.423 nan 8.370 nan 0.000 0.516 25 F N 1.774 121.652 119.950 -0.119 0.000 2.750 25 F HA 0.216 4.744 4.527 0.000 0.000 0.297 25 F C 1.142 176.856 175.800 -0.143 0.000 1.138 25 F CA -0.750 57.188 58.000 -0.104 0.000 1.346 25 F CB -0.846 38.109 39.000 -0.076 0.000 0.965 25 F HN 0.260 nan 8.300 nan 0.000 0.514 26 N N 1.938 120.622 118.700 -0.027 0.000 2.971 26 N HA 0.099 4.840 4.740 0.000 0.000 0.294 26 N C -0.307 175.202 175.510 -0.002 0.000 1.210 26 N CA 0.079 53.070 53.050 -0.098 0.000 1.157 26 N CB -0.090 38.277 38.487 -0.199 0.000 1.450 26 N HN 0.044 nan 8.380 nan 0.000 0.527 27 V N 0.345 120.261 119.914 0.003 0.000 2.785 27 V HA 0.637 4.757 4.120 0.000 0.000 0.300 27 V C -2.181 173.922 176.094 0.016 0.000 1.062 27 V CA -2.198 60.108 62.300 0.011 0.000 1.029 27 V CB 0.821 32.629 31.823 -0.026 0.000 1.024 27 V HN 0.261 nan 8.190 nan 0.000 0.477 28 P HA 0.353 nan 4.420 nan 0.000 0.271 28 P C -0.549 176.765 177.300 0.023 0.000 1.226 28 P CA 0.103 63.228 63.100 0.041 0.000 0.765 28 P CB 0.876 32.615 31.700 0.065 0.000 0.835 29 V N 0.796 120.720 119.914 0.017 0.000 2.823 29 V HA 0.722 4.842 4.120 0.000 0.000 0.312 29 V C -0.636 175.462 176.094 0.007 0.000 1.072 29 V CA -0.972 61.331 62.300 0.005 0.000 0.937 29 V CB 2.516 34.336 31.823 -0.005 0.000 1.013 29 V HN 0.389 nan 8.190 nan 0.000 0.430 30 K N 2.564 122.965 120.400 0.002 0.000 2.565 30 K HA 0.450 4.770 4.320 0.000 0.000 0.249 30 K C -0.215 176.384 176.600 -0.001 0.000 0.958 30 K CA -0.355 55.933 56.287 0.002 0.000 0.806 30 K CB 1.170 33.671 32.500 0.002 0.000 1.194 30 K HN 1.010 nan 8.250 nan 0.000 0.434 31 N N 2.900 121.600 118.700 -0.001 0.000 2.740 31 N HA -0.226 4.514 4.740 0.000 0.000 0.248 31 N C 0.384 175.894 175.510 -0.000 0.000 1.062 31 N CA 0.841 53.891 53.050 0.000 0.000 0.704 31 N CB -0.871 37.616 38.487 0.001 0.000 0.968 31 N HN 1.069 nan 8.380 nan 0.000 0.547 32 G N -0.887 107.911 108.800 -0.002 0.000 2.155 32 G HA2 -0.372 3.588 3.960 0.000 0.000 0.257 32 G HA3 -0.372 3.588 3.960 0.000 0.000 0.257 32 G C -0.178 174.714 174.900 -0.014 0.000 0.983 32 G CA 0.953 46.050 45.100 -0.004 0.000 0.676 32 G HN 0.492 nan 8.290 nan 0.000 0.528 33 K N -0.155 120.237 120.400 -0.013 0.000 2.324 33 K HA 0.597 4.917 4.320 0.000 0.000 0.253 33 K C 0.290 176.879 176.600 -0.018 0.000 0.932 33 K CA -1.121 55.156 56.287 -0.018 0.000 0.799 33 K CB 2.139 34.631 32.500 -0.012 0.000 1.154 33 K HN 0.174 nan 8.250 nan 0.000 0.425 34 I N 2.126 122.679 120.570 -0.028 0.000 2.618 34 I HA -0.098 4.072 4.170 0.000 0.000 0.284 34 I C 1.635 177.748 176.117 -0.007 0.000 1.146 34 I CA 0.363 61.648 61.300 -0.025 0.000 1.425 34 I CB 0.604 38.575 38.000 -0.049 0.000 1.383 34 I HN 0.808 nan 8.210 nan 0.000 0.562 35 T N 0.884 115.444 114.554 0.010 0.000 3.022 35 T HA 0.104 4.454 4.350 0.000 0.000 0.250 35 T C 0.521 175.246 174.700 0.041 0.000 1.060 35 T CA -0.168 61.947 62.100 0.025 0.000 1.013 35 T CB 0.072 68.960 68.868 0.034 0.000 0.982 35 T HN 0.635 nan 8.240 nan 0.000 0.508 36 N N 1.316 120.038 118.700 0.038 0.000 2.537 36 N HA 0.116 4.856 4.740 0.000 0.000 0.281 36 N C -1.880 173.656 175.510 0.043 0.000 1.097 36 N CA -0.247 52.836 53.050 0.054 0.000 0.964 36 N CB 2.166 40.699 38.487 0.077 0.000 1.588 36 N HN 0.236 nan 8.380 nan 0.000 0.511 37 D N 2.684 123.106 120.400 0.036 0.000 2.559 37 D HA -0.003 4.637 4.640 0.000 0.000 0.234 37 D C 1.140 177.460 176.300 0.034 0.000 1.226 37 D CA -0.340 53.656 54.000 -0.007 0.000 0.830 37 D CB -0.426 40.335 40.800 -0.066 0.000 1.028 37 D HN 0.489 nan 8.370 nan 0.000 0.492 38 Y N 2.111 122.392 120.300 -0.032 0.000 2.151 38 Y HA -0.190 4.360 4.550 0.000 0.000 0.284 38 Y C 1.930 177.828 175.900 -0.004 0.000 1.166 38 Y CA 1.808 59.895 58.100 -0.022 0.000 1.163 38 Y CB 0.041 38.487 38.460 -0.022 0.000 0.974 38 Y HN -0.083 nan 8.280 nan 0.000 0.511 39 R N -0.311 120.165 120.500 -0.040 0.000 2.115 39 R HA -0.109 4.231 4.340 0.000 0.000 0.230 39 R C 2.224 178.500 176.300 -0.039 0.000 1.111 39 R CA 1.699 57.756 56.100 -0.072 0.000 0.976 39 R CB -0.300 30.042 30.300 0.070 0.000 0.870 39 R HN 0.424 nan 8.270 nan 0.000 0.445 40 I N -0.030 120.462 120.570 -0.129 0.000 2.277 40 I HA -0.199 3.971 4.170 0.000 0.000 0.243 40 I C 2.352 178.399 176.117 -0.116 0.000 1.094 40 I CA 1.053 62.200 61.300 -0.256 0.000 1.393 40 I CB -0.225 37.484 38.000 -0.485 0.000 1.078 40 I HN 0.069 nan 8.210 nan 0.000 0.417 41 R N 0.510 120.935 120.500 -0.125 0.000 2.105 41 R HA -0.137 4.203 4.340 0.000 0.000 0.239 41 R C 2.423 178.658 176.300 -0.108 0.000 1.135 41 R CA 1.689 57.735 56.100 -0.089 0.000 0.967 41 R CB -0.338 29.929 30.300 -0.056 0.000 0.861 41 R HN 0.269 nan 8.270 nan 0.000 0.442 42 S N 0.263 115.828 115.700 -0.226 0.000 2.423 42 S HA -0.080 4.390 4.470 0.000 0.000 0.231 42 S C 1.777 176.350 174.600 -0.044 0.000 1.014 42 S CA 1.091 59.157 58.200 -0.224 0.000 0.965 42 S CB 0.115 63.048 63.200 -0.446 0.000 0.785 42 S HN 0.460 nan 8.310 nan 0.000 0.495 43 A N 0.859 123.704 122.820 0.042 0.000 2.178 43 A HA 0.287 4.607 4.320 0.000 0.000 0.211 43 A C 1.848 179.497 177.584 0.107 0.000 1.157 43 A CA 0.145 52.254 52.037 0.120 0.000 0.780 43 A CB -0.422 18.758 19.000 0.300 0.000 0.828 43 A HN 0.426 nan 8.150 nan 0.000 0.476 44 L N -0.275 120.992 121.223 0.074 0.000 2.013 44 L HA -0.175 4.165 4.340 0.000 0.000 0.212 44 L C -0.384 176.535 176.870 0.081 0.000 1.073 44 L CA 1.721 56.601 54.840 0.066 0.000 0.753 44 L CB -1.750 40.329 42.059 0.033 0.000 0.890 44 L HN 0.217 nan 8.230 nan 0.000 0.432 45 P HA -0.170 nan 4.420 nan 0.000 0.214 45 P C 1.708 179.151 177.300 0.238 0.000 1.163 45 P CA 1.669 64.876 63.100 0.179 0.000 0.889 45 P CB -0.064 31.759 31.700 0.206 0.000 0.790 46 T N -0.383 114.269 114.554 0.163 0.000 2.720 46 T HA -0.118 4.232 4.350 0.000 0.000 0.268 46 T C 1.711 176.397 174.700 -0.023 0.000 1.037 46 T CA 1.121 63.199 62.100 -0.037 0.000 1.144 46 T CB -0.922 67.881 68.868 -0.109 0.000 0.864 46 T HN 0.043 nan 8.240 nan 0.000 0.444 47 L N 0.692 121.928 121.223 0.022 0.000 2.083 47 L HA -0.076 4.264 4.340 0.000 0.000 0.209 47 L C 2.728 179.618 176.870 0.034 0.000 1.083 47 L CA 1.296 56.151 54.840 0.024 0.000 0.752 47 L CB -0.554 41.539 42.059 0.057 0.000 0.899 47 L HN 0.233 nan 8.230 nan 0.000 0.433 48 K N 0.455 120.889 120.400 0.058 0.000 2.057 48 K HA -0.210 4.110 4.320 0.000 0.000 0.207 48 K C 2.320 178.958 176.600 0.063 0.000 1.049 48 K CA 1.152 57.475 56.287 0.061 0.000 0.931 48 K CB 0.075 32.619 32.500 0.074 0.000 0.714 48 K HN 0.039 nan 8.250 nan 0.000 0.440 49 K N 1.066 121.517 120.400 0.084 0.000 1.991 49 K HA -0.146 4.174 4.320 0.000 0.000 0.212 49 K C 2.114 178.726 176.600 0.021 0.000 1.049 49 K CA 1.623 57.955 56.287 0.076 0.000 0.932 49 K CB -0.820 31.712 32.500 0.052 0.000 0.717 49 K HN 0.181 nan 8.250 nan 0.000 0.441 50 V N 1.486 121.392 119.914 -0.014 0.000 2.332 50 V HA -0.224 3.896 4.120 0.000 0.000 0.248 50 V C 2.319 178.414 176.094 0.002 0.000 1.055 50 V CA 1.594 63.884 62.300 -0.017 0.000 1.038 50 V CB -0.259 31.544 31.823 -0.034 0.000 0.651 50 V HN 0.311 nan 8.190 nan 0.000 0.450 51 L N -0.073 121.157 121.223 0.011 0.000 2.046 51 L HA -0.137 4.203 4.340 0.000 0.000 0.208 51 L C 2.735 179.616 176.870 0.018 0.000 1.077 51 L CA 2.226 57.075 54.840 0.015 0.000 0.747 51 L CB -1.093 40.978 42.059 0.020 0.000 0.896 51 L HN 0.335 nan 8.230 nan 0.000 0.432 52 T N -0.936 113.633 114.554 0.025 0.000 2.788 52 T HA -0.127 4.223 4.350 0.000 0.000 0.268 52 T C 1.639 176.353 174.700 0.023 0.000 1.044 52 T CA 1.017 63.134 62.100 0.027 0.000 1.139 52 T CB -0.072 68.819 68.868 0.039 0.000 0.867 52 T HN 0.251 nan 8.240 nan 0.000 0.454 53 E N 0.172 120.384 120.200 0.021 0.000 2.482 53 E HA 0.123 4.473 4.350 0.000 0.000 0.196 53 E C 1.571 178.178 176.600 0.012 0.000 1.047 53 E CA 0.460 56.871 56.400 0.017 0.000 0.869 53 E CB -0.130 29.578 29.700 0.013 0.000 0.836 53 E HN 0.601 nan 8.360 nan 0.000 0.520 54 G N 0.589 109.396 108.800 0.011 0.000 2.131 54 G HA2 -0.199 3.761 3.960 0.000 0.000 0.223 54 G HA3 -0.199 3.761 3.960 0.000 0.000 0.223 54 G C 0.566 175.470 174.900 0.007 0.000 0.990 54 G CA 0.046 45.152 45.100 0.009 0.000 0.671 54 G HN 0.539 nan 8.290 nan 0.000 0.521 55 G N -0.518 108.284 108.800 0.004 0.000 2.583 55 G HA2 0.879 4.839 3.960 0.000 0.000 0.280 55 G HA3 0.879 4.839 3.960 0.000 0.000 0.280 55 G C 0.192 175.093 174.900 0.002 0.000 1.376 55 G CA 0.515 45.617 45.100 0.002 0.000 1.043 55 G HN 1.650 nan 8.290 nan 0.000 0.538 56 S N -2.556 113.144 115.700 0.000 0.000 2.570 56 S HA 0.600 5.070 4.470 0.000 0.000 0.286 56 S C -0.999 173.599 174.600 -0.004 0.000 1.099 56 S CA -0.804 57.396 58.200 0.000 0.000 0.913 56 S CB 1.417 64.617 63.200 0.000 0.000 1.085 56 S HN 0.751 nan 8.310 nan 0.000 0.480 57 C N 1.880 121.179 119.300 -0.003 0.000 2.379 57 C HA 0.832 5.292 4.460 0.000 0.000 0.323 57 C C 0.070 175.054 174.990 -0.009 0.000 1.262 57 C CA -0.750 58.263 59.018 -0.009 0.000 1.581 57 C CB 0.612 28.351 27.740 -0.003 0.000 2.221 57 C HN 0.851 nan 8.230 nan 0.000 0.497 58 V N 6.397 126.302 119.914 -0.014 0.000 2.325 58 V HA 0.530 4.650 4.120 0.000 0.000 0.280 58 V C -0.636 175.448 176.094 -0.017 0.000 1.016 58 V CA -0.196 62.093 62.300 -0.018 0.000 0.818 58 V CB 0.481 32.293 31.823 -0.018 0.000 1.019 58 V HN 0.807 nan 8.190 nan 0.000 0.434 59 L N 6.970 128.180 121.223 -0.021 0.000 2.334 59 L HA 0.641 4.981 4.340 0.000 0.000 0.277 59 L C -0.014 176.829 176.870 -0.045 0.000 1.075 59 L CA -0.328 54.473 54.840 -0.065 0.000 0.804 59 L CB 1.527 43.541 42.059 -0.075 0.000 1.174 59 L HN 0.511 nan 8.230 nan 0.000 0.438 60 M N 2.587 122.139 119.600 -0.079 0.000 2.395 60 M HA 0.562 5.042 4.480 0.000 0.000 0.307 60 M C -0.465 175.786 176.300 -0.082 0.000 1.091 60 M CA -0.115 55.170 55.300 -0.024 0.000 0.919 60 M CB 2.278 34.901 32.600 0.040 0.000 1.662 60 M HN 0.651 nan 8.290 nan 0.000 0.440 61 S N 0.395 116.078 115.700 -0.029 0.000 2.661 61 S HA 0.614 5.084 4.470 0.000 0.000 0.268 61 S C -2.032 172.601 174.600 0.055 0.000 1.162 61 S CA -0.830 57.350 58.200 -0.034 0.000 0.817 61 S CB 1.473 64.578 63.200 -0.158 0.000 1.141 61 S HN 0.890 nan 8.310 nan 0.000 0.477 62 H N 0.681 119.754 119.070 0.004 0.000 2.865 62 H HA 0.845 5.401 4.556 0.000 0.000 0.372 62 H C -1.773 173.567 175.328 0.020 0.000 1.173 62 H CA -0.918 55.125 56.048 -0.009 0.000 1.147 62 H CB 1.364 31.130 29.762 0.007 0.000 1.805 62 H HN 0.514 nan 8.280 nan 0.000 0.553 63 L N 1.472 122.707 121.223 0.020 0.000 2.438 63 L HA 0.509 4.849 4.340 0.000 0.000 0.270 63 L C 0.637 177.573 176.870 0.111 0.000 0.972 63 L CA 1.130 55.963 54.840 -0.012 0.000 0.831 63 L CB 1.550 43.597 42.059 -0.020 0.000 1.273 63 L HN 1.244 nan 8.230 nan 0.000 0.405 64 G N 4.133 113.009 108.800 0.128 0.000 2.552 64 G HA2 -0.253 3.707 3.960 0.000 0.000 0.265 64 G HA3 -0.253 3.707 3.960 0.000 0.000 0.265 64 G C -0.091 174.913 174.900 0.174 0.000 1.234 64 G CA 0.200 45.380 45.100 0.132 0.000 0.944 64 G HN 0.738 nan 8.290 nan 0.000 0.568 65 R N 1.033 121.599 120.500 0.109 0.000 2.687 65 R HA 0.321 4.661 4.340 0.000 0.000 0.264 65 R C -2.450 173.890 176.300 0.067 0.000 1.715 65 R CA -1.064 55.083 56.100 0.079 0.000 1.633 65 R CB 1.913 32.242 30.300 0.049 0.000 1.353 65 R HN 0.537 nan 8.270 nan 0.000 0.653 66 P HA 0.117 nan 4.420 nan 0.000 0.274 66 P C 0.018 177.348 177.300 0.050 0.000 1.231 66 P CA -0.342 62.813 63.100 0.092 0.000 0.790 66 P CB 1.329 33.173 31.700 0.241 0.000 0.951 67 K N 1.163 121.563 120.400 0.000 0.000 2.103 67 K HA 0.047 4.367 4.320 0.000 0.000 0.207 67 K C 1.191 177.792 176.600 0.003 0.000 1.048 67 K CA 1.620 57.902 56.287 -0.010 0.000 0.930 67 K CB -1.065 31.414 32.500 -0.034 0.000 0.716 67 K HN 0.973 nan 8.250 nan 0.000 0.444 68 G N -0.213 108.587 108.800 0.000 0.000 2.758 68 G HA2 -0.227 3.733 3.960 0.000 0.000 0.686 68 G HA3 -0.227 3.733 3.960 0.000 0.000 0.686 68 G C -0.811 174.081 174.900 -0.014 0.000 1.389 68 G CA -0.288 44.823 45.100 0.018 0.000 0.845 68 G HN 0.198 nan 8.290 nan 0.000 0.572 69 I N 1.258 121.826 120.570 -0.002 0.000 2.894 69 I HA 0.531 4.701 4.170 0.000 0.000 0.302 69 I C -2.482 173.702 176.117 0.111 0.000 1.188 69 I CA -2.830 58.481 61.300 0.017 0.000 1.014 69 I CB 2.816 40.796 38.000 -0.034 0.000 1.242 69 I HN 0.369 nan 8.210 nan 0.000 0.430 70 P HA 0.294 nan 4.420 nan 0.000 0.275 70 P C 0.397 177.806 177.300 0.181 0.000 1.227 70 P CA -0.134 63.039 63.100 0.122 0.000 0.781 70 P CB 0.685 32.425 31.700 0.067 0.000 0.906 71 M N 2.318 122.023 119.600 0.175 0.000 2.108 71 M HA -0.288 4.192 4.480 0.000 0.000 0.257 71 M C 1.913 178.266 176.300 0.089 0.000 1.071 71 M CA 2.474 57.845 55.300 0.118 0.000 1.093 71 M CB -0.732 31.843 32.600 -0.040 0.000 1.345 71 M HN 0.466 nan 8.290 nan 0.000 0.403 72 A N -0.026 122.829 122.820 0.058 0.000 1.892 72 A HA -0.258 4.062 4.320 0.000 0.000 0.218 72 A C 1.920 179.537 177.584 0.056 0.000 1.188 72 A CA 1.888 53.950 52.037 0.041 0.000 0.631 72 A CB -0.837 18.179 19.000 0.028 0.000 0.822 72 A HN 0.624 nan 8.150 nan 0.000 0.447 73 Q N -0.698 119.143 119.800 0.068 0.000 2.364 73 Q HA 0.004 4.344 4.340 0.000 0.000 0.207 73 Q C 2.252 178.299 176.000 0.079 0.000 0.970 73 Q CA 0.819 56.658 55.803 0.061 0.000 0.888 73 Q CB -0.370 28.398 28.738 0.049 0.000 0.951 73 Q HN 0.718 nan 8.270 nan 0.000 0.469 74 A N 1.100 123.999 122.820 0.131 0.000 1.873 74 A HA -0.103 4.218 4.320 0.000 0.000 0.215 74 A C 2.328 179.979 177.584 0.113 0.000 1.186 74 A CA 1.498 53.639 52.037 0.173 0.000 0.616 74 A CB -1.328 17.886 19.000 0.357 0.000 0.823 74 A HN 0.463 nan 8.150 nan 0.000 0.442 75 G N 0.119 108.970 108.800 0.085 0.000 2.556 75 G HA2 -0.360 3.600 3.960 0.000 0.000 0.220 75 G HA3 -0.360 3.600 3.960 0.000 0.000 0.220 75 G C 1.609 176.535 174.900 0.044 0.000 1.156 75 G CA 1.732 46.865 45.100 0.055 0.000 0.766 75 G HN 0.532 nan 8.290 nan 0.000 0.583 76 K N 0.291 120.714 120.400 0.039 0.000 2.026 76 K HA 0.004 4.324 4.320 0.000 0.000 0.208 76 K C 2.436 179.052 176.600 0.027 0.000 1.048 76 K CA 0.961 57.265 56.287 0.028 0.000 0.929 76 K CB -0.427 32.087 32.500 0.023 0.000 0.713 76 K HN 0.286 nan 8.250 nan 0.000 0.439 77 I N 1.210 121.801 120.570 0.034 0.000 2.163 77 I HA -0.282 3.888 4.170 0.000 0.000 0.243 77 I C 1.997 178.131 176.117 0.027 0.000 1.085 77 I CA 1.615 62.931 61.300 0.027 0.000 1.347 77 I CB -1.034 36.986 38.000 0.033 0.000 1.044 77 I HN 0.215 nan 8.210 nan 0.000 0.408 78 R N 0.583 121.109 120.500 0.045 0.000 2.152 78 R HA -0.098 4.242 4.340 0.000 0.000 0.232 78 R C 2.421 178.736 176.300 0.025 0.000 1.117 78 R CA 1.480 57.605 56.100 0.042 0.000 0.981 78 R CB -0.364 29.972 30.300 0.059 0.000 0.870 78 R HN 0.350 nan 8.270 nan 0.000 0.451 79 S N 0.106 115.819 115.700 0.022 0.000 2.383 79 S HA -0.092 4.378 4.470 0.000 0.000 0.227 79 S C 1.881 176.486 174.600 0.008 0.000 1.026 79 S CA 1.591 59.800 58.200 0.014 0.000 0.981 79 S CB -0.140 63.068 63.200 0.014 0.000 0.818 79 S HN 0.356 nan 8.310 nan 0.000 0.472 80 T N 0.387 114.945 114.554 0.007 0.000 2.867 80 T HA 0.188 4.538 4.350 0.000 0.000 0.268 80 T C 1.611 176.308 174.700 -0.005 0.000 1.057 80 T CA 1.198 63.298 62.100 -0.000 0.000 1.136 80 T CB -0.405 68.462 68.868 -0.002 0.000 0.874 80 T HN 0.640 nan 8.240 nan 0.000 0.466 81 G N 0.611 109.409 108.800 -0.003 0.000 2.163 81 G HA2 -0.062 3.898 3.960 0.000 0.000 0.213 81 G HA3 -0.062 3.898 3.960 0.000 0.000 0.213 81 G C 0.340 175.226 174.900 -0.024 0.000 0.991 81 G CA -0.247 44.847 45.100 -0.009 0.000 0.653 81 G HN 0.852 nan 8.290 nan 0.000 0.518 82 G N -1.085 107.701 108.800 -0.023 0.000 2.557 82 G HA2 0.624 4.584 3.960 0.000 0.000 0.292 82 G HA3 0.624 4.584 3.960 0.000 0.000 0.292 82 G C -0.199 174.684 174.900 -0.029 0.000 1.237 82 G CA 0.003 45.074 45.100 -0.048 0.000 0.978 82 G HN 0.934 nan 8.290 nan 0.000 0.498 83 V N 1.661 121.545 119.914 -0.050 0.000 2.347 83 V HA 0.259 4.379 4.120 0.000 0.000 0.280 83 V C -2.063 174.053 176.094 0.038 0.000 1.021 83 V CA -1.334 60.985 62.300 0.032 0.000 0.847 83 V CB 1.648 33.516 31.823 0.075 0.000 0.990 83 V HN 0.496 nan 8.190 nan 0.000 0.444 84 P HA 0.112 nan 4.420 nan 0.000 0.256 84 P C 1.050 178.194 177.300 -0.260 0.000 1.173 84 P CA 1.459 64.514 63.100 -0.076 0.000 0.768 84 P CB 0.308 32.012 31.700 0.006 0.000 0.758 85 G N 3.206 111.853 108.800 -0.256 0.000 2.168 85 G HA2 -0.326 3.634 3.960 0.000 0.000 0.263 85 G HA3 -0.326 3.634 3.960 0.000 0.000 0.263 85 G C 0.198 174.585 174.900 -0.855 0.000 0.977 85 G CA -0.444 44.419 45.100 -0.395 0.000 0.659 85 G HN 0.543 nan 8.290 nan 0.000 0.533 86 F N 1.496 120.889 119.950 -0.928 0.000 2.623 86 F HA 0.422 4.949 4.527 0.000 0.000 0.383 86 F C 0.695 176.067 175.800 -0.713 0.000 1.077 86 F CA 0.876 58.211 58.000 -1.108 0.000 1.268 86 F CB 0.493 39.274 39.000 -0.365 0.000 1.053 86 F HN 0.259 nan 8.300 nan 0.000 0.571 87 Q N 5.033 123.953 119.800 -1.467 0.000 2.444 87 Q HA 0.077 4.417 4.340 0.000 0.000 0.251 87 Q C 0.521 176.031 176.000 -0.818 0.000 0.939 87 Q CA -0.636 54.707 55.803 -0.767 0.000 0.740 87 Q CB 1.803 30.311 28.738 -0.384 0.000 1.308 87 Q HN 0.754 nan 8.270 nan 0.000 0.461 88 Q N 2.142 121.503 119.800 -0.731 0.000 2.182 88 Q HA -0.280 4.061 4.340 0.000 0.000 0.213 88 Q C 1.269 177.179 176.000 -0.150 0.000 1.000 88 Q CA 2.078 57.693 55.803 -0.313 0.000 0.889 88 Q CB 0.277 29.037 28.738 0.037 0.000 0.932 88 Q HN 0.417 nan 8.270 nan 0.000 0.415 89 K N -1.128 119.201 120.400 -0.119 0.000 2.439 89 K HA 0.087 4.407 4.320 0.000 0.000 0.197 89 K C 0.973 177.559 176.600 -0.025 0.000 1.041 89 K CA 1.076 57.334 56.287 -0.049 0.000 0.970 89 K CB 0.005 32.484 32.500 -0.035 0.000 0.773 89 K HN 0.225 nan 8.250 nan 0.000 0.479 90 A N 1.418 124.227 122.820 -0.017 0.000 2.564 90 A HA 0.189 4.509 4.320 0.000 0.000 0.279 90 A C -0.005 177.611 177.584 0.053 0.000 1.232 90 A CA -0.498 51.574 52.037 0.058 0.000 0.950 90 A CB -0.101 18.994 19.000 0.157 0.000 1.138 90 A HN 0.157 nan 8.150 nan 0.000 0.526 91 T N 0.397 114.974 114.554 0.039 0.000 2.918 91 T HA 0.288 4.638 4.350 0.000 0.000 0.302 91 T C 1.006 175.692 174.700 -0.024 0.000 1.045 91 T CA -0.056 62.096 62.100 0.086 0.000 1.114 91 T CB 1.040 70.007 68.868 0.165 0.000 0.965 91 T HN 0.230 nan 8.240 nan 0.000 0.540 92 L N 1.339 122.549 121.223 -0.022 0.000 2.592 92 L HA 0.154 4.494 4.340 0.000 0.000 0.227 92 L C 2.417 179.014 176.870 -0.456 0.000 1.127 92 L CA 0.215 55.008 54.840 -0.078 0.000 0.884 92 L CB -0.227 41.929 42.059 0.163 0.000 1.065 92 L HN 0.702 nan 8.230 nan 0.000 0.457 93 K N 1.465 121.367 120.400 -0.831 0.000 2.020 93 K HA -0.167 4.153 4.320 0.000 0.000 0.212 93 K C -0.533 175.771 176.600 -0.494 0.000 1.050 93 K CA 1.773 57.392 56.287 -1.113 0.000 0.929 93 K CB -0.676 31.418 32.500 -0.677 0.000 0.714 93 K HN 0.152 nan 8.250 nan 0.000 0.443 94 P HA -0.142 nan 4.420 nan 0.000 0.218 94 P C 1.325 178.518 177.300 -0.178 0.000 1.148 94 P CA 1.135 64.131 63.100 -0.174 0.000 0.822 94 P CB 0.027 31.660 31.700 -0.112 0.000 0.784 95 V N 0.821 120.617 119.914 -0.196 0.000 2.427 95 V HA -0.197 3.923 4.120 0.000 0.000 0.248 95 V C 2.873 178.865 176.094 -0.171 0.000 1.051 95 V CA 2.027 64.207 62.300 -0.200 0.000 1.048 95 V CB -1.622 30.108 31.823 -0.155 0.000 0.666 95 V HN 0.107 nan 8.190 nan 0.000 0.456 96 A N -0.560 122.169 122.820 -0.151 0.000 1.902 96 A HA -0.239 4.081 4.320 0.000 0.000 0.217 96 A C 2.377 179.928 177.584 -0.055 0.000 1.181 96 A CA 1.953 53.964 52.037 -0.042 0.000 0.623 96 A CB -0.466 18.515 19.000 -0.032 0.000 0.818 96 A HN 0.395 nan 8.150 nan 0.000 0.443 97 K N -0.632 119.706 120.400 -0.102 0.000 2.026 97 K HA -0.175 4.145 4.320 0.000 0.000 0.208 97 K C 2.333 178.891 176.600 -0.070 0.000 1.048 97 K CA 1.663 57.907 56.287 -0.071 0.000 0.929 97 K CB -0.204 32.248 32.500 -0.080 0.000 0.713 97 K HN 0.326 nan 8.250 nan 0.000 0.439 98 R N 1.313 121.752 120.500 -0.101 0.000 2.070 98 R HA -0.121 4.219 4.340 0.000 0.000 0.233 98 R C 2.324 178.561 176.300 -0.105 0.000 1.137 98 R CA 1.308 57.344 56.100 -0.106 0.000 0.945 98 R CB -1.055 29.159 30.300 -0.144 0.000 0.845 98 R HN 0.185 nan 8.270 nan 0.000 0.430 99 L N 0.350 121.492 121.223 -0.135 0.000 2.043 99 L HA -0.180 4.160 4.340 0.000 0.000 0.212 99 L C 2.291 179.140 176.870 -0.034 0.000 1.075 99 L CA 2.474 57.253 54.840 -0.101 0.000 0.752 99 L CB -1.194 40.822 42.059 -0.071 0.000 0.891 99 L HN 0.371 nan 8.230 nan 0.000 0.432 100 S N -0.968 114.720 115.700 -0.020 0.000 2.383 100 S HA -0.238 4.232 4.470 0.000 0.000 0.229 100 S C 1.848 176.442 174.600 -0.010 0.000 1.030 100 S CA 1.695 59.894 58.200 -0.002 0.000 1.002 100 S CB -0.310 62.893 63.200 0.004 0.000 0.829 100 S HN 0.687 nan 8.310 nan 0.000 0.467 101 E N 0.533 120.719 120.200 -0.023 0.000 2.072 101 E HA -0.034 4.317 4.350 0.000 0.000 0.191 101 E C 2.146 178.735 176.600 -0.019 0.000 0.985 101 E CA 1.256 57.644 56.400 -0.021 0.000 0.801 101 E CB -0.214 29.470 29.700 -0.028 0.000 0.750 101 E HN 0.486 nan 8.360 nan 0.000 0.452 102 L N 0.208 121.414 121.223 -0.027 0.000 2.044 102 L HA -0.150 4.190 4.340 0.000 0.000 0.205 102 L C 2.180 179.046 176.870 -0.007 0.000 1.075 102 L CA 0.445 55.272 54.840 -0.022 0.000 0.747 102 L CB -0.222 41.816 42.059 -0.036 0.000 0.903 102 L HN 0.161 nan 8.230 nan 0.000 0.435 103 L N -0.479 120.743 121.223 -0.001 0.000 2.376 103 L HA -0.020 4.321 4.340 0.000 0.000 0.219 103 L C 1.258 178.134 176.870 0.010 0.000 1.133 103 L CA 1.088 55.934 54.840 0.011 0.000 0.816 103 L CB -0.491 41.581 42.059 0.021 0.000 0.933 103 L HN 0.192 nan 8.230 nan 0.000 0.449 104 L N -0.776 120.450 121.223 0.005 0.000 3.898 104 L HA -0.281 4.059 4.340 0.000 0.000 0.407 104 L C 0.402 177.278 176.870 0.009 0.000 1.207 104 L CA 0.669 55.512 54.840 0.005 0.000 0.931 104 L CB -1.648 40.414 42.059 0.006 0.000 2.014 104 L HN 0.518 nan 8.230 nan 0.000 0.858 105 R N -2.271 118.236 120.500 0.011 0.000 2.710 105 R HA 0.766 5.106 4.340 0.000 0.000 0.270 105 R C -3.088 173.222 176.300 0.017 0.000 1.021 105 R CA -1.923 54.185 56.100 0.014 0.000 0.889 105 R CB 1.148 31.458 30.300 0.016 0.000 1.243 105 R HN -0.265 nan 8.270 nan 0.000 0.464 106 P HA 0.091 nan 4.420 nan 0.000 0.269 106 P C -1.030 176.290 177.300 0.034 0.000 1.215 106 P CA -0.463 62.652 63.100 0.025 0.000 0.780 106 P CB 0.688 32.401 31.700 0.023 0.000 0.898 107 V N 1.481 121.423 119.914 0.047 0.000 2.488 107 V HA 0.282 4.402 4.120 0.000 0.000 0.293 107 V C 0.028 176.175 176.094 0.089 0.000 1.027 107 V CA -0.512 61.829 62.300 0.068 0.000 0.862 107 V CB 1.719 33.590 31.823 0.079 0.000 1.008 107 V HN 0.634 nan 8.190 nan 0.000 0.428 108 T N 4.363 118.964 114.554 0.078 0.000 2.771 108 T HA 0.504 4.854 4.350 0.000 0.000 0.291 108 T C -0.694 174.082 174.700 0.125 0.000 0.954 108 T CA -0.202 61.949 62.100 0.085 0.000 1.045 108 T CB 0.344 69.232 68.868 0.034 0.000 0.917 108 T HN 0.335 nan 8.240 nan 0.000 0.484 109 F N 5.051 125.009 119.950 0.014 0.000 2.390 109 F HA 0.612 5.140 4.527 0.000 0.000 0.361 109 F C 0.178 175.991 175.800 0.020 0.000 1.124 109 F CA -1.504 56.510 58.000 0.024 0.000 1.149 109 F CB 0.177 39.198 39.000 0.036 0.000 1.160 109 F HN 0.828 nan 8.300 nan 0.000 0.501 110 A N 9.418 131.851 122.820 -0.645 0.000 2.316 110 A HA 0.400 4.720 4.320 0.000 0.000 0.311 110 A C -1.704 175.380 177.584 -0.833 0.000 1.339 110 A CA -1.393 50.328 52.037 -0.527 0.000 0.960 110 A CB -0.236 18.570 19.000 -0.324 0.000 1.152 110 A HN 0.641 nan 8.150 nan 0.000 0.547 111 P HA -0.097 nan 4.420 nan 0.000 0.229 111 P C -0.228 177.046 177.300 -0.044 0.000 1.150 111 P CA 1.219 64.148 63.100 -0.284 0.000 0.765 111 P CB 0.214 31.900 31.700 -0.024 0.000 0.783 112 D N -0.663 119.704 120.400 -0.055 0.000 2.616 112 D HA 0.058 4.698 4.640 0.000 0.000 0.238 112 D C 0.971 177.342 176.300 0.119 0.000 1.354 112 D CA -0.542 53.531 54.000 0.122 0.000 0.970 112 D CB 0.773 41.666 40.800 0.156 0.000 1.369 112 D HN -0.069 nan 8.370 nan 0.000 0.585 113 C N 3.039 122.459 119.300 0.200 0.000 2.419 113 C HA 0.114 4.574 4.460 0.000 0.000 0.283 113 C C 1.905 177.055 174.990 0.266 0.000 1.373 113 C CA -0.044 59.095 59.018 0.201 0.000 1.781 113 C CB -1.125 26.741 27.740 0.210 0.000 1.886 113 C HN 0.637 nan 8.230 nan 0.000 0.520 114 L N 1.146 122.508 121.223 0.232 0.000 2.653 114 L HA 0.243 4.583 4.340 0.000 0.000 0.231 114 L C 0.698 177.645 176.870 0.127 0.000 1.153 114 L CA 0.388 55.270 54.840 0.069 0.000 0.933 114 L CB -0.585 41.298 42.059 -0.293 0.000 1.175 114 L HN 0.384 nan 8.230 nan 0.000 0.473 115 N N 0.254 119.054 118.700 0.167 0.000 2.622 115 N HA 0.239 4.979 4.740 0.000 0.000 0.293 115 N C 0.067 175.612 175.510 0.058 0.000 1.788 115 N CA 0.126 53.244 53.050 0.114 0.000 0.860 115 N CB 0.899 39.443 38.487 0.095 0.000 1.388 115 N HN 0.057 nan 8.380 nan 0.000 0.496 116 A N -0.664 122.182 122.820 0.044 0.000 2.538 116 A HA 0.617 4.937 4.320 0.000 0.000 0.269 116 A C 1.800 179.245 177.584 -0.232 0.000 1.231 116 A CA 0.464 52.405 52.037 -0.160 0.000 0.948 116 A CB -0.063 18.744 19.000 -0.323 0.000 1.110 116 A HN 0.314 nan 8.150 nan 0.000 0.529 117 A N 1.873 124.691 122.820 -0.004 0.000 1.903 117 A HA -0.272 4.048 4.320 0.000 0.000 0.219 117 A C 1.896 179.465 177.584 -0.026 0.000 1.191 117 A CA 2.176 54.252 52.037 0.066 0.000 0.638 117 A CB -0.610 18.481 19.000 0.152 0.000 0.823 117 A HN 0.685 nan 8.150 nan 0.000 0.451 118 D N 0.224 120.610 120.400 -0.024 0.000 2.103 118 D HA -0.170 4.470 4.640 0.000 0.000 0.190 118 D C 1.874 178.142 176.300 -0.053 0.000 0.997 118 D CA 2.061 56.044 54.000 -0.028 0.000 0.833 118 D CB -1.227 39.561 40.800 -0.020 0.000 0.961 118 D HN 0.277 nan 8.370 nan 0.000 0.447 119 V N 0.826 120.688 119.914 -0.087 0.000 2.343 119 V HA -0.204 3.916 4.120 0.000 0.000 0.247 119 V C 2.995 179.023 176.094 -0.111 0.000 1.051 119 V CA 1.352 63.595 62.300 -0.095 0.000 1.036 119 V CB -0.416 31.334 31.823 -0.121 0.000 0.654 119 V HN 0.118 nan 8.190 nan 0.000 0.451 120 V N 1.068 120.876 119.914 -0.176 0.000 2.295 120 V HA -0.248 3.872 4.120 0.000 0.000 0.246 120 V C 2.783 178.835 176.094 -0.070 0.000 1.049 120 V CA 2.316 64.515 62.300 -0.168 0.000 1.024 120 V CB -0.942 30.698 31.823 -0.307 0.000 0.648 120 V HN 0.776 nan 8.190 nan 0.000 0.447 121 S N 0.568 116.242 115.700 -0.042 0.000 2.383 121 S HA -0.280 4.190 4.470 0.000 0.000 0.229 121 S C 1.813 176.406 174.600 -0.012 0.000 1.030 121 S CA 1.675 59.870 58.200 -0.009 0.000 1.002 121 S CB -0.556 62.646 63.200 0.004 0.000 0.829 121 S HN 0.669 nan 8.310 nan 0.000 0.467 122 K N 0.506 120.893 120.400 -0.021 0.000 2.525 122 K HA 0.221 4.541 4.320 0.000 0.000 0.192 122 K C 0.403 176.994 176.600 -0.015 0.000 1.029 122 K CA 0.101 56.379 56.287 -0.015 0.000 1.029 122 K CB -0.266 32.224 32.500 -0.017 0.000 0.814 122 K HN 0.498 nan 8.250 nan 0.000 0.503 123 M N 0.838 120.426 119.600 -0.020 0.000 2.245 123 M HA 0.013 4.493 4.480 0.000 0.000 0.330 123 M C -0.059 176.237 176.300 -0.006 0.000 1.098 123 M CA 0.601 55.892 55.300 -0.015 0.000 1.172 123 M CB 1.080 33.666 32.600 -0.022 0.000 1.467 123 M HN -0.104 nan 8.290 nan 0.000 0.454 124 S N 1.295 116.994 115.700 -0.003 0.000 2.627 124 S HA 0.569 5.039 4.470 0.000 0.000 0.283 124 S C -2.650 171.951 174.600 0.003 0.000 1.127 124 S CA -1.301 56.900 58.200 0.001 0.000 0.863 124 S CB 1.780 64.981 63.200 0.002 0.000 1.121 124 S HN 0.371 nan 8.310 nan 0.000 0.479 125 P HA 0.226 nan 4.420 nan 0.000 0.264 125 P C 0.913 178.217 177.300 0.007 0.000 1.183 125 P CA 1.419 64.523 63.100 0.006 0.000 0.763 125 P CB 0.136 31.840 31.700 0.007 0.000 0.807 126 G N 1.705 110.510 108.800 0.008 0.000 2.213 126 G HA2 -0.179 3.781 3.960 0.000 0.000 0.236 126 G HA3 -0.179 3.781 3.960 0.000 0.000 0.236 126 G C -0.030 174.876 174.900 0.011 0.000 0.991 126 G CA -0.308 44.797 45.100 0.010 0.000 0.629 126 G HN 0.500 nan 8.290 nan 0.000 0.517 127 D N 0.179 120.584 120.400 0.008 0.000 2.304 127 D HA 0.574 5.214 4.640 0.000 0.000 0.247 127 D C 0.242 176.548 176.300 0.010 0.000 1.089 127 D CA 0.128 54.133 54.000 0.008 0.000 0.910 127 D CB 1.888 42.689 40.800 0.001 0.000 1.199 127 D HN 0.278 nan 8.370 nan 0.000 0.426 128 V N 1.848 121.773 119.914 0.018 0.000 2.577 128 V HA 0.417 4.537 4.120 0.000 0.000 0.303 128 V C -0.283 175.830 176.094 0.031 0.000 1.042 128 V CA -0.785 61.531 62.300 0.027 0.000 0.872 128 V CB 2.146 33.996 31.823 0.045 0.000 0.998 128 V HN 0.235 nan 8.190 nan 0.000 0.423 129 V N 5.536 125.462 119.914 0.021 0.000 2.656 129 V HA 0.571 4.691 4.120 0.000 0.000 0.307 129 V C -0.923 175.194 176.094 0.038 0.000 1.051 129 V CA -0.640 61.668 62.300 0.012 0.000 0.893 129 V CB 2.069 33.861 31.823 -0.051 0.000 0.999 129 V HN 0.683 nan 8.190 nan 0.000 0.426 130 L N 6.256 127.536 121.223 0.095 0.000 2.333 130 L HA 0.645 4.985 4.340 0.000 0.000 0.280 130 L C -0.654 176.251 176.870 0.057 0.000 1.004 130 L CA 0.071 55.005 54.840 0.157 0.000 0.820 130 L CB 1.363 43.622 42.059 0.334 0.000 1.247 130 L HN 0.530 nan 8.230 nan 0.000 0.416 131 L N 2.759 123.982 121.223 -0.001 0.000 2.399 131 L HA 0.438 4.778 4.340 0.000 0.000 0.266 131 L C 0.504 177.341 176.870 -0.055 0.000 1.114 131 L CA -0.756 54.018 54.840 -0.109 0.000 0.804 131 L CB 0.910 42.957 42.059 -0.021 0.000 1.146 131 L HN 0.626 nan 8.230 nan 0.000 0.451 132 E N 1.852 121.933 120.200 -0.199 0.000 2.442 132 E HA -0.101 4.249 4.350 0.000 0.000 0.260 132 E C 0.047 176.589 176.600 -0.096 0.000 1.148 132 E CA -0.156 56.226 56.400 -0.029 0.000 0.976 132 E CB 0.337 30.029 29.700 -0.014 0.000 0.967 132 E HN 0.429 nan 8.360 nan 0.000 0.454 133 N N 1.867 120.354 118.700 -0.354 0.000 2.236 133 N HA -0.112 4.628 4.740 0.000 0.000 0.274 133 N C 0.975 176.313 175.510 -0.287 0.000 1.339 133 N CA 0.676 53.443 53.050 -0.472 0.000 0.845 133 N CB 0.407 38.242 38.487 -1.085 0.000 1.091 133 N HN 0.434 nan 8.380 nan 0.000 0.489 134 V N 2.756 122.655 119.914 -0.025 0.000 2.759 134 V HA -0.081 4.040 4.120 0.000 0.000 0.256 134 V C 1.800 177.980 176.094 0.144 0.000 1.080 134 V CA 1.316 63.680 62.300 0.108 0.000 1.101 134 V CB -0.390 31.503 31.823 0.116 0.000 0.698 134 V HN 0.541 nan 8.190 nan 0.000 0.477 135 R N -1.011 119.543 120.500 0.091 0.000 2.323 135 R HA 0.180 4.520 4.340 0.000 0.000 0.198 135 R C 1.553 177.988 176.300 0.225 0.000 0.988 135 R CA 0.355 56.532 56.100 0.127 0.000 1.041 135 R CB -0.238 30.120 30.300 0.097 0.000 0.926 135 R HN 0.455 nan 8.270 nan 0.000 0.476 136 F N -0.321 119.609 119.950 -0.033 0.000 2.604 136 F HA -0.012 4.515 4.527 0.000 0.000 0.298 136 F C 0.238 175.826 175.800 -0.353 0.000 1.131 136 F CA 0.105 57.989 58.000 -0.194 0.000 1.457 136 F CB -0.212 38.636 39.000 -0.254 0.000 1.095 136 F HN -0.119 nan 8.300 nan 0.000 0.574 137 Y N 0.026 120.456 120.300 0.217 0.000 2.335 137 Y HA 0.273 4.823 4.550 0.000 0.000 0.338 137 Y C 1.319 177.264 175.900 0.075 0.000 0.977 137 Y CA -1.399 56.773 58.100 0.120 0.000 1.114 137 Y CB 1.104 39.621 38.460 0.095 0.000 1.182 137 Y HN -0.210 nan 8.280 nan 0.000 0.463 138 K N 1.472 121.984 120.400 0.187 0.000 2.209 138 K HA -0.147 4.173 4.320 0.000 0.000 0.204 138 K C 1.293 177.946 176.600 0.087 0.000 1.048 138 K CA 1.420 57.770 56.287 0.105 0.000 0.940 138 K CB 0.247 32.790 32.500 0.071 0.000 0.729 138 K HN 0.718 nan 8.250 nan 0.000 0.451 139 E N 1.191 121.456 120.200 0.108 0.000 2.204 139 E HA -0.205 4.145 4.350 0.000 0.000 0.194 139 E C 1.706 178.328 176.600 0.036 0.000 0.989 139 E CA 0.703 57.134 56.400 0.051 0.000 0.824 139 E CB -0.176 29.539 29.700 0.024 0.000 0.756 139 E HN 0.274 nan 8.360 nan 0.000 0.477 140 E N 1.321 121.564 120.200 0.072 0.000 2.070 140 E HA -0.144 4.206 4.350 0.000 0.000 0.197 140 E C 1.737 178.336 176.600 -0.001 0.000 1.004 140 E CA 1.696 58.123 56.400 0.044 0.000 0.805 140 E CB -0.329 29.419 29.700 0.080 0.000 0.744 140 E HN 0.385 nan 8.360 nan 0.000 0.451 141 G N 0.475 109.272 108.800 -0.006 0.000 3.337 141 G HA2 0.020 3.980 3.960 0.000 0.000 0.246 141 G HA3 0.020 3.980 3.960 0.000 0.000 0.246 141 G C 0.418 175.298 174.900 -0.033 0.000 1.131 141 G CA 0.183 45.259 45.100 -0.040 0.000 0.773 141 G HN 0.158 nan 8.290 nan 0.000 0.544 142 S N -0.170 115.520 115.700 -0.016 0.000 2.563 142 S HA 0.103 4.573 4.470 0.000 0.000 0.284 142 S C 1.534 176.117 174.600 -0.029 0.000 1.331 142 S CA 0.068 58.258 58.200 -0.016 0.000 1.047 142 S CB 0.803 63.998 63.200 -0.008 0.000 0.859 142 S HN 0.291 nan 8.310 nan 0.000 0.514 143 K N 2.473 122.857 120.400 -0.027 0.000 2.365 143 K HA 0.136 4.456 4.320 0.000 0.000 0.197 143 K C 0.164 176.748 176.600 -0.028 0.000 1.042 143 K CA 0.734 57.003 56.287 -0.031 0.000 0.987 143 K CB 0.040 32.524 32.500 -0.026 0.000 0.779 143 K HN 0.451 nan 8.250 nan 0.000 0.484 144 K N 1.323 121.710 120.400 -0.023 0.000 2.262 144 K HA 0.256 4.576 4.320 0.000 0.000 0.288 144 K C 0.783 177.367 176.600 -0.027 0.000 1.090 144 K CA -0.100 56.174 56.287 -0.022 0.000 0.918 144 K CB 1.102 33.592 32.500 -0.017 0.000 1.139 144 K HN 0.055 nan 8.250 nan 0.000 0.462 145 A N 4.927 127.729 122.820 -0.030 0.000 1.958 145 A HA -0.296 4.024 4.320 0.000 0.000 0.221 145 A C 1.994 179.556 177.584 -0.036 0.000 1.178 145 A CA 1.850 53.865 52.037 -0.035 0.000 0.642 145 A CB -0.397 18.582 19.000 -0.035 0.000 0.816 145 A HN 0.864 nan 8.150 nan 0.000 0.453 146 K N -0.708 119.674 120.400 -0.031 0.000 2.032 146 K HA -0.227 4.093 4.320 0.000 0.000 0.209 146 K C 1.205 177.785 176.600 -0.034 0.000 1.048 146 K CA 1.700 57.968 56.287 -0.031 0.000 0.927 146 K CB -0.607 31.877 32.500 -0.026 0.000 0.712 146 K HN 0.282 nan 8.250 nan 0.000 0.441 147 D N 0.970 121.353 120.400 -0.028 0.000 2.097 147 D HA -0.089 4.551 4.640 0.000 0.000 0.195 147 D C 2.191 178.471 176.300 -0.033 0.000 0.989 147 D CA 1.103 55.087 54.000 -0.026 0.000 0.827 147 D CB -0.157 40.634 40.800 -0.014 0.000 0.966 147 D HN 0.266 nan 8.370 nan 0.000 0.456 148 R N 0.646 121.125 120.500 -0.035 0.000 2.083 148 R HA -0.113 4.227 4.340 0.000 0.000 0.237 148 R C 2.213 178.480 176.300 -0.055 0.000 1.137 148 R CA 1.121 57.197 56.100 -0.041 0.000 0.951 148 R CB -0.295 29.979 30.300 -0.044 0.000 0.851 148 R HN 0.361 nan 8.270 nan 0.000 0.434 149 E N 0.525 120.690 120.200 -0.057 0.000 2.153 149 E HA -0.161 4.189 4.350 0.000 0.000 0.194 149 E C 2.045 178.601 176.600 -0.074 0.000 0.988 149 E CA 0.996 57.356 56.400 -0.067 0.000 0.811 149 E CB -0.102 29.561 29.700 -0.060 0.000 0.746 149 E HN 0.362 nan 8.360 nan 0.000 0.466 150 A N 1.496 124.276 122.820 -0.067 0.000 1.865 150 A HA -0.248 4.072 4.320 0.000 0.000 0.217 150 A C 2.170 179.693 177.584 -0.101 0.000 1.191 150 A CA 1.713 53.705 52.037 -0.075 0.000 0.623 150 A CB -0.553 18.409 19.000 -0.063 0.000 0.826 150 A HN 0.262 nan 8.150 nan 0.000 0.444 151 M N -0.478 119.060 119.600 -0.102 0.000 2.067 151 M HA -0.106 4.374 4.480 0.000 0.000 0.260 151 M C 2.302 178.523 176.300 -0.131 0.000 1.069 151 M CA 1.776 56.996 55.300 -0.132 0.000 1.117 151 M CB -0.278 32.261 32.600 -0.101 0.000 1.334 151 M HN 0.411 nan 8.290 nan 0.000 0.407 152 A N 0.554 123.312 122.820 -0.103 0.000 1.986 152 A HA -0.229 4.091 4.320 0.000 0.000 0.220 152 A C 2.037 179.540 177.584 -0.134 0.000 1.171 152 A CA 2.054 54.027 52.037 -0.106 0.000 0.640 152 A CB -0.722 18.221 19.000 -0.096 0.000 0.811 152 A HN 0.608 nan 8.150 nan 0.000 0.451 153 K N -0.572 119.750 120.400 -0.130 0.000 2.063 153 K HA -0.115 4.205 4.320 0.000 0.000 0.208 153 K C 1.775 178.263 176.600 -0.186 0.000 1.048 153 K CA 1.686 57.892 56.287 -0.134 0.000 0.928 153 K CB -0.371 32.063 32.500 -0.109 0.000 0.713 153 K HN 0.618 nan 8.250 nan 0.000 0.442 154 I N 0.548 120.981 120.570 -0.227 0.000 2.233 154 I HA -0.257 3.913 4.170 0.000 0.000 0.243 154 I C 1.971 177.720 176.117 -0.613 0.000 1.093 154 I CA 0.698 61.792 61.300 -0.342 0.000 1.380 154 I CB -0.263 37.560 38.000 -0.294 0.000 1.067 154 I HN 0.032 nan 8.210 nan 0.000 0.413 155 L N 1.177 122.111 121.223 -0.480 0.000 2.042 155 L HA -0.172 4.168 4.340 0.000 0.000 0.210 155 L C 2.759 179.430 176.870 -0.332 0.000 1.076 155 L CA 2.110 56.666 54.840 -0.474 0.000 0.749 155 L CB -1.565 40.427 42.059 -0.112 0.000 0.893 155 L HN 0.237 nan 8.230 nan 0.000 0.432 156 A N -0.806 121.892 122.820 -0.204 0.000 2.024 156 A HA -0.217 4.103 4.320 0.000 0.000 0.220 156 A C 2.467 179.989 177.584 -0.103 0.000 1.164 156 A CA 1.805 53.778 52.037 -0.107 0.000 0.643 156 A CB -0.770 18.167 19.000 -0.105 0.000 0.806 156 A HN 0.565 nan 8.150 nan 0.000 0.451 157 S N -1.679 113.894 115.700 -0.211 0.000 2.515 157 S HA -0.102 4.368 4.470 0.000 0.000 0.231 157 S C 1.664 176.278 174.600 0.022 0.000 0.987 157 S CA 0.905 59.029 58.200 -0.126 0.000 0.936 157 S CB -0.642 62.455 63.200 -0.170 0.000 0.766 157 S HN 0.523 nan 8.310 nan 0.000 0.528 158 Y N 2.386 122.686 120.300 -0.000 0.000 2.314 158 Y HA 0.382 4.932 4.550 0.000 0.000 0.293 158 Y C 1.695 177.600 175.900 0.008 0.000 1.129 158 Y CA -0.311 57.790 58.100 0.002 0.000 1.201 158 Y CB -0.919 37.542 38.460 0.003 0.000 0.999 158 Y HN 0.487 nan 8.280 nan 0.000 0.541 159 G N -1.454 107.449 108.800 0.172 0.000 2.766 159 G HA2 0.356 4.316 3.960 0.000 0.000 0.288 159 G HA3 0.356 4.316 3.960 0.000 0.000 0.288 159 G C -0.414 174.530 174.900 0.074 0.000 1.408 159 G CA -0.430 44.734 45.100 0.108 0.000 0.852 159 G HN -0.071 nan 8.290 nan 0.000 0.487 160 D N -1.139 119.296 120.400 0.059 0.000 2.527 160 D HA 0.057 4.697 4.640 0.000 0.000 0.249 160 D C 1.325 177.658 176.300 0.056 0.000 1.029 160 D CA 0.716 54.743 54.000 0.046 0.000 0.951 160 D CB -0.074 40.746 40.800 0.033 0.000 1.093 160 D HN 0.304 nan 8.370 nan 0.000 0.464 161 V N -0.061 119.887 119.914 0.056 0.000 2.716 161 V HA 0.448 4.568 4.120 0.000 0.000 0.304 161 V C -1.520 174.640 176.094 0.109 0.000 1.053 161 V CA -0.692 61.649 62.300 0.068 0.000 0.984 161 V CB 1.614 33.456 31.823 0.032 0.000 1.021 161 V HN 0.184 nan 8.190 nan 0.000 0.467 162 Y N 6.961 127.254 120.300 -0.012 0.000 2.361 162 Y HA 0.740 5.290 4.550 0.000 0.000 0.337 162 Y C -0.687 175.201 175.900 -0.021 0.000 0.965 162 Y CA -1.185 56.906 58.100 -0.015 0.000 1.091 162 Y CB 1.676 40.129 38.460 -0.012 0.000 1.182 162 Y HN 0.894 nan 8.280 nan 0.000 0.450 163 I N 3.045 123.283 120.570 -0.552 0.000 2.545 163 I HA 0.722 4.892 4.170 0.000 0.000 0.292 163 I C -1.261 174.434 176.117 -0.703 0.000 1.040 163 I CA -0.416 60.629 61.300 -0.425 0.000 1.068 163 I CB 2.238 40.096 38.000 -0.236 0.000 1.251 163 I HN 0.478 nan 8.210 nan 0.000 0.424 164 S N 3.253 118.712 115.700 -0.401 0.000 2.475 164 S HA 0.543 5.013 4.470 0.000 0.000 0.298 164 S C -0.228 174.316 174.600 -0.094 0.000 1.119 164 S CA -0.307 57.744 58.200 -0.248 0.000 1.085 164 S CB 1.017 64.243 63.200 0.043 0.000 1.028 164 S HN 0.819 nan 8.310 nan 0.000 0.489 165 D N 2.655 123.009 120.400 -0.075 0.000 2.525 165 D HA 0.326 4.967 4.640 0.000 0.000 0.231 165 D C 0.482 176.820 176.300 0.064 0.000 1.216 165 D CA -0.018 53.979 54.000 -0.004 0.000 0.813 165 D CB 0.671 41.440 40.800 -0.053 0.000 1.108 165 D HN 0.557 nan 8.370 nan 0.000 0.524 166 A N 1.152 124.006 122.820 0.058 0.000 3.033 166 A HA 0.209 4.529 4.320 0.000 0.000 0.250 166 A C 0.095 177.785 177.584 0.177 0.000 1.633 166 A CA -0.502 51.596 52.037 0.102 0.000 1.290 166 A CB -1.554 17.486 19.000 0.066 0.000 1.048 166 A HN 0.227 nan 8.150 nan 0.000 0.648 167 F N 1.060 121.058 119.950 0.082 0.000 2.578 167 F HA 0.406 4.933 4.527 0.000 0.000 0.376 167 F C 1.180 177.038 175.800 0.098 0.000 1.085 167 F CA 1.320 59.379 58.000 0.098 0.000 1.260 167 F CB 0.479 39.553 39.000 0.125 0.000 1.095 167 F HN 0.527 nan 8.300 nan 0.000 0.573 168 G N 3.312 111.876 108.800 -0.393 0.000 2.255 168 G HA2 -0.232 3.728 3.960 0.000 0.000 0.196 168 G HA3 -0.232 3.728 3.960 0.000 0.000 0.196 168 G C 0.590 175.521 174.900 0.051 0.000 0.998 168 G CA 0.158 45.159 45.100 -0.166 0.000 0.656 168 G HN 0.830 nan 8.290 nan 0.000 0.490 169 T N 0.002 114.627 114.554 0.119 0.000 2.986 169 T HA 0.512 4.862 4.350 0.000 0.000 0.264 169 T C 2.239 176.974 174.700 0.058 0.000 0.964 169 T CA 1.141 63.341 62.100 0.167 0.000 0.895 169 T CB 0.471 69.423 68.868 0.141 0.000 1.163 169 T HN 1.035 nan 8.240 nan 0.000 0.517 170 A N 2.166 125.004 122.820 0.030 0.000 2.076 170 A HA -0.171 4.149 4.320 0.000 0.000 0.220 170 A C 1.812 179.375 177.584 -0.035 0.000 1.160 170 A CA 1.935 53.958 52.037 -0.023 0.000 0.653 170 A CB -0.915 18.047 19.000 -0.063 0.000 0.801 170 A HN 0.882 nan 8.150 nan 0.000 0.455 171 H N -1.825 117.130 119.070 -0.191 0.000 2.524 171 H HA 0.195 4.751 4.556 0.000 0.000 0.282 171 H C 0.721 175.993 175.328 -0.093 0.000 1.016 171 H CA 0.423 56.382 56.048 -0.148 0.000 1.270 171 H CB -0.059 29.599 29.762 -0.174 0.000 1.394 171 H HN 0.302 nan 8.280 nan 0.000 0.568 172 R N 1.785 121.911 120.500 -0.624 0.000 2.338 172 R HA 0.124 4.464 4.340 0.000 0.000 0.317 172 R C -0.825 175.336 176.300 -0.231 0.000 0.968 172 R CA -0.713 55.100 56.100 -0.477 0.000 0.849 172 R CB 1.362 31.317 30.300 -0.575 0.000 1.128 172 R HN 0.339 nan 8.270 nan 0.000 0.448 173 D N 1.989 122.295 120.400 -0.157 0.000 2.389 173 D HA 0.118 4.758 4.640 0.000 0.000 0.247 173 D C -0.507 175.733 176.300 -0.100 0.000 1.128 173 D CA 0.649 54.589 54.000 -0.101 0.000 0.884 173 D CB 0.981 41.735 40.800 -0.078 0.000 1.194 173 D HN 0.643 nan 8.370 nan 0.000 0.441 174 S N 1.436 117.090 115.700 -0.078 0.000 2.655 174 S HA 0.527 4.997 4.470 0.000 0.000 0.266 174 S C 0.661 175.232 174.600 -0.049 0.000 1.149 174 S CA -0.201 57.961 58.200 -0.065 0.000 0.818 174 S CB 0.869 64.026 63.200 -0.072 0.000 1.130 174 S HN 0.373 nan 8.310 nan 0.000 0.476 175 A N 1.603 124.402 122.820 -0.035 0.000 1.834 175 A HA -0.020 4.301 4.320 0.000 0.000 0.216 175 A C 2.382 179.953 177.584 -0.021 0.000 1.203 175 A CA 3.103 55.120 52.037 -0.034 0.000 0.621 175 A CB -2.189 16.799 19.000 -0.020 0.000 0.841 175 A HN 1.741 nan 8.150 nan 0.000 0.446 176 T N -3.260 111.307 114.554 0.022 0.000 2.915 176 T HA -0.089 4.261 4.350 0.000 0.000 0.269 176 T C 1.779 176.556 174.700 0.129 0.000 1.071 176 T CA 1.667 63.817 62.100 0.083 0.000 1.132 176 T CB -0.259 68.671 68.868 0.103 0.000 0.878 176 T HN 0.195 nan 8.240 nan 0.000 0.479 177 M N 2.063 121.702 119.600 0.066 0.000 2.160 177 M HA 0.095 4.575 4.480 0.000 0.000 0.264 177 M C 2.603 178.912 176.300 0.015 0.000 1.073 177 M CA 2.007 57.357 55.300 0.084 0.000 1.142 177 M CB -1.427 31.188 32.600 0.025 0.000 1.358 177 M HN 0.645 nan 8.290 nan 0.000 0.422 178 T N -3.687 110.834 114.554 -0.055 0.000 2.999 178 T HA 0.237 4.587 4.350 0.000 0.000 0.247 178 T C 1.918 176.530 174.700 -0.147 0.000 1.012 178 T CA 0.622 62.663 62.100 -0.098 0.000 1.048 178 T CB -0.698 68.128 68.868 -0.071 0.000 1.020 178 T HN 0.298 nan 8.240 nan 0.000 0.478 179 G N 2.519 111.244 108.800 -0.125 0.000 2.453 179 G HA2 -0.072 3.889 3.960 0.000 0.000 0.215 179 G HA3 -0.072 3.889 3.960 0.000 0.000 0.215 179 G C 1.465 176.252 174.900 -0.189 0.000 1.201 179 G CA 1.002 46.024 45.100 -0.130 0.000 0.784 179 G HN 0.508 nan 8.290 nan 0.000 0.545 180 I N 2.169 122.602 120.570 -0.228 0.000 2.113 180 I HA -0.187 3.983 4.170 0.000 0.000 0.242 180 I C 0.270 176.126 176.117 -0.436 0.000 1.064 180 I CA 1.764 62.890 61.300 -0.290 0.000 1.320 180 I CB -1.142 36.738 38.000 -0.200 0.000 1.028 180 I HN 0.236 nan 8.210 nan 0.000 0.406 181 P HA -0.221 nan 4.420 nan 0.000 0.217 181 P C 1.521 178.661 177.300 -0.267 0.000 1.150 181 P CA 1.700 64.448 63.100 -0.586 0.000 0.832 181 P CB -0.154 31.159 31.700 -0.644 0.000 0.787 182 K N 0.294 120.559 120.400 -0.225 0.000 2.009 182 K HA -0.136 4.184 4.320 0.000 0.000 0.210 182 K C 2.285 178.816 176.600 -0.114 0.000 1.049 182 K CA 1.542 57.748 56.287 -0.137 0.000 0.929 182 K CB -0.555 31.874 32.500 -0.119 0.000 0.714 182 K HN 0.051 nan 8.250 nan 0.000 0.440 183 I N 0.833 121.328 120.570 -0.125 0.000 2.394 183 I HA -0.229 3.941 4.170 0.000 0.000 0.251 183 I C 2.123 178.188 176.117 -0.087 0.000 1.136 183 I CA 0.432 61.673 61.300 -0.098 0.000 1.425 183 I CB -0.002 37.937 38.000 -0.103 0.000 1.079 183 I HN 0.193 nan 8.210 nan 0.000 0.425 184 L N 0.505 121.664 121.223 -0.106 0.000 2.313 184 L HA 0.097 4.438 4.340 0.000 0.000 0.214 184 L C 1.727 178.568 176.870 -0.048 0.000 1.119 184 L CA 1.461 56.259 54.840 -0.069 0.000 0.809 184 L CB -0.612 41.406 42.059 -0.069 0.000 0.933 184 L HN 0.396 nan 8.230 nan 0.000 0.449 185 G N -0.122 108.642 108.800 -0.060 0.000 2.162 185 G HA2 -0.360 3.600 3.960 0.000 0.000 0.260 185 G HA3 -0.360 3.600 3.960 0.000 0.000 0.260 185 G C 0.183 175.070 174.900 -0.022 0.000 0.976 185 G CA 0.532 45.609 45.100 -0.038 0.000 0.655 185 G HN 0.716 nan 8.290 nan 0.000 0.533 186 N N -1.446 117.241 118.700 -0.020 0.000 2.396 186 N HA 0.714 5.454 4.740 0.000 0.000 0.275 186 N C -0.487 175.059 175.510 0.060 0.000 1.218 186 N CA 0.113 53.176 53.050 0.022 0.000 0.812 186 N CB 1.885 40.396 38.487 0.040 0.000 1.592 186 N HN 1.250 nan 8.380 nan 0.000 0.480 187 G N -0.640 108.231 108.800 0.119 0.000 2.476 187 G HA2 0.693 4.654 3.960 0.000 0.000 0.309 187 G HA3 0.693 4.654 3.960 0.000 0.000 0.309 187 G C -1.852 173.152 174.900 0.173 0.000 1.575 187 G CA -0.234 45.028 45.100 0.270 0.000 0.913 187 G HN 0.859 nan 8.290 nan 0.000 0.623 188 A N 0.664 123.570 122.820 0.144 0.000 2.498 188 A HA 1.019 5.339 4.320 0.000 0.000 0.298 188 A C 0.255 177.857 177.584 0.031 0.000 1.075 188 A CA -0.035 52.042 52.037 0.066 0.000 0.714 188 A CB 1.620 20.636 19.000 0.027 0.000 1.299 188 A HN 2.463 nan 8.150 nan 0.000 0.407 189 A N 0.764 123.607 122.820 0.038 0.000 2.409 189 A HA 0.574 4.894 4.320 0.000 0.000 0.267 189 A C 0.840 178.408 177.584 -0.027 0.000 1.127 189 A CA 0.395 52.452 52.037 0.034 0.000 0.795 189 A CB -0.279 18.768 19.000 0.079 0.000 1.061 189 A HN 1.816 nan 8.150 nan 0.000 0.502 190 G N 0.243 109.006 108.800 -0.061 0.000 2.616 190 G HA2 0.365 4.325 3.960 0.000 0.000 0.268 190 G HA3 0.365 4.325 3.960 0.000 0.000 0.268 190 G C 0.398 175.288 174.900 -0.018 0.000 1.213 190 G CA -0.258 44.747 45.100 -0.158 0.000 0.926 190 G HN 0.623 nan 8.290 nan 0.000 0.523 191 Y N -0.240 120.068 120.300 0.013 0.000 2.151 191 Y HA -0.124 4.426 4.550 0.000 0.000 0.284 191 Y C 2.608 178.522 175.900 0.023 0.000 1.166 191 Y CA 1.080 59.191 58.100 0.018 0.000 1.163 191 Y CB -0.808 37.660 38.460 0.012 0.000 0.974 191 Y HN 0.347 nan 8.280 nan 0.000 0.511 192 L N -0.441 120.892 121.223 0.183 0.000 2.027 192 L HA -0.164 4.176 4.340 0.000 0.000 0.206 192 L C 2.378 179.315 176.870 0.111 0.000 1.074 192 L CA 1.682 56.593 54.840 0.119 0.000 0.745 192 L CB -0.822 41.290 42.059 0.088 0.000 0.898 192 L HN 0.245 nan 8.230 nan 0.000 0.433 193 M N -0.011 119.667 119.600 0.130 0.000 2.082 193 M HA -0.260 4.220 4.480 0.000 0.000 0.258 193 M C 2.085 178.463 176.300 0.131 0.000 1.069 193 M CA 2.027 57.432 55.300 0.174 0.000 1.102 193 M CB -0.528 32.167 32.600 0.158 0.000 1.336 193 M HN 0.403 nan 8.290 nan 0.000 0.404 194 E N -0.319 119.955 120.200 0.124 0.000 2.012 194 E HA -0.267 4.083 4.350 0.000 0.000 0.197 194 E C 2.099 178.739 176.600 0.066 0.000 1.007 194 E CA 1.775 58.241 56.400 0.109 0.000 0.816 194 E CB -0.283 29.502 29.700 0.142 0.000 0.762 194 E HN 0.522 nan 8.360 nan 0.000 0.451 195 K N 0.358 120.799 120.400 0.068 0.000 2.107 195 K HA -0.266 4.054 4.320 0.000 0.000 0.211 195 K C 2.003 178.583 176.600 -0.033 0.000 1.049 195 K CA 1.728 58.038 56.287 0.039 0.000 0.927 195 K CB 0.083 32.624 32.500 0.068 0.000 0.714 195 K HN 0.069 nan 8.250 nan 0.000 0.452 196 E N 0.490 120.636 120.200 -0.091 0.000 2.016 196 E HA -0.136 4.214 4.350 0.000 0.000 0.190 196 E C 2.202 178.647 176.600 -0.258 0.000 0.985 196 E CA 1.004 57.203 56.400 -0.334 0.000 0.802 196 E CB -0.284 28.905 29.700 -0.850 0.000 0.762 196 E HN 0.373 nan 8.360 nan 0.000 0.448 197 I N 1.449 121.943 120.570 -0.126 0.000 2.091 197 I HA -0.323 3.847 4.170 0.000 0.000 0.239 197 I C 2.453 178.638 176.117 0.113 0.000 1.061 197 I CA 1.279 62.668 61.300 0.148 0.000 1.317 197 I CB -0.405 37.713 38.000 0.197 0.000 1.031 197 I HN 0.001 nan 8.210 nan 0.000 0.401 198 S N -0.189 115.539 115.700 0.048 0.000 2.372 198 S HA -0.278 4.192 4.470 0.000 0.000 0.227 198 S C 1.858 176.417 174.600 -0.069 0.000 1.044 198 S CA 1.740 59.943 58.200 0.005 0.000 1.050 198 S CB -0.611 62.593 63.200 0.006 0.000 0.901 198 S HN 0.380 nan 8.310 nan 0.000 0.447 199 Y N 1.207 121.370 120.300 -0.229 0.000 2.060 199 Y HA -0.152 4.398 4.550 0.000 0.000 0.276 199 Y C 1.989 177.712 175.900 -0.294 0.000 1.127 199 Y CA 1.595 59.453 58.100 -0.403 0.000 1.104 199 Y CB -0.734 37.176 38.460 -0.915 0.000 0.983 199 Y HN 0.174 nan 8.280 nan 0.000 0.483 200 F N -0.026 119.910 119.950 -0.022 0.000 2.225 200 F HA -0.294 4.233 4.527 0.000 0.000 0.302 200 F C 2.326 178.123 175.800 -0.005 0.000 1.068 200 F CA 1.071 59.094 58.000 0.039 0.000 1.327 200 F CB -1.220 37.859 39.000 0.132 0.000 1.043 200 F HN 0.184 nan 8.300 nan 0.000 0.506 201 A N 1.295 124.199 122.820 0.140 0.000 1.839 201 A HA -0.205 4.115 4.320 0.000 0.000 0.213 201 A C 2.154 179.732 177.584 -0.010 0.000 1.274 201 A CA 1.721 53.804 52.037 0.077 0.000 0.608 201 A CB -0.934 18.104 19.000 0.063 0.000 0.920 201 A HN 0.335 nan 8.150 nan 0.000 0.465 202 K N -0.215 120.139 120.400 -0.076 0.000 2.286 202 K HA -0.072 4.248 4.320 0.000 0.000 0.203 202 K C 1.322 177.826 176.600 -0.161 0.000 1.045 202 K CA 1.860 58.081 56.287 -0.111 0.000 0.935 202 K CB -1.089 31.332 32.500 -0.132 0.000 0.737 202 K HN 0.183 nan 8.250 nan 0.000 0.460 203 V N 0.424 120.190 119.914 -0.247 0.000 2.302 203 V HA -0.021 4.099 4.120 0.000 0.000 0.243 203 V C 1.248 177.299 176.094 -0.072 0.000 1.036 203 V CA 1.102 63.243 62.300 -0.264 0.000 1.020 203 V CB -0.226 31.285 31.823 -0.521 0.000 0.657 203 V HN 0.239 nan 8.190 nan 0.000 0.453 204 L N 0.643 121.875 121.223 0.015 0.000 2.968 204 L HA 0.347 4.687 4.340 0.000 0.000 0.235 204 L C 1.349 178.249 176.870 0.050 0.000 1.323 204 L CA 0.583 55.467 54.840 0.073 0.000 1.159 204 L CB -0.094 42.059 42.059 0.156 0.000 1.523 204 L HN 0.229 nan 8.230 nan 0.000 0.468 205 G N -0.159 108.650 108.800 0.016 0.000 2.680 205 G HA2 -0.081 3.879 3.960 0.000 0.000 0.224 205 G HA3 -0.081 3.879 3.960 0.000 0.000 0.224 205 G C 0.282 175.189 174.900 0.013 0.000 1.454 205 G CA -0.093 45.015 45.100 0.013 0.000 0.900 205 G HN 0.417 nan 8.290 nan 0.000 0.570 206 N N 1.501 120.201 118.700 0.001 0.000 2.746 206 N HA 0.410 5.150 4.740 0.000 0.000 0.250 206 N C -2.650 172.861 175.510 0.001 0.000 1.146 206 N CA -1.334 51.718 53.050 0.005 0.000 0.828 206 N CB 1.882 40.369 38.487 0.001 0.000 1.158 206 N HN 0.115 nan 8.380 nan 0.000 0.519 207 P HA 0.411 nan 4.420 nan 0.000 0.279 207 P C -2.807 174.505 177.300 0.020 0.000 1.252 207 P CA -1.464 61.644 63.100 0.014 0.000 0.811 207 P CB 0.584 32.304 31.700 0.035 0.000 1.035 208 P HA 0.250 nan 4.420 nan 0.000 0.271 208 P C 0.059 177.380 177.300 0.036 0.000 1.233 208 P CA 0.309 63.424 63.100 0.025 0.000 0.764 208 P CB 0.457 32.172 31.700 0.025 0.000 0.825 209 R N 4.450 124.972 120.500 0.037 0.000 2.674 209 R HA 0.503 4.843 4.340 0.000 0.000 0.266 209 R C -2.332 174.002 176.300 0.055 0.000 1.016 209 R CA -2.191 53.939 56.100 0.050 0.000 1.062 209 R CB 0.250 30.576 30.300 0.043 0.000 1.142 209 R HN 0.275 nan 8.270 nan 0.000 0.517 210 P HA -0.025 nan 4.420 nan 0.000 0.267 210 P C -1.108 176.265 177.300 0.121 0.000 1.200 210 P CA -0.158 63.026 63.100 0.139 0.000 0.772 210 P CB 0.435 32.301 31.700 0.278 0.000 0.855 211 L N 4.656 125.958 121.223 0.132 0.000 2.319 211 L HA 0.558 4.898 4.340 0.000 0.000 0.281 211 L C -1.135 175.819 176.870 0.139 0.000 1.005 211 L CA -0.645 54.258 54.840 0.106 0.000 0.828 211 L CB 1.481 43.590 42.059 0.084 0.000 1.227 211 L HN 0.143 nan 8.230 nan 0.000 0.415 212 V N 5.652 125.624 119.914 0.096 0.000 2.435 212 V HA 0.901 5.021 4.120 0.000 0.000 0.290 212 V C -0.100 176.023 176.094 0.050 0.000 1.030 212 V CA 0.011 62.356 62.300 0.074 0.000 0.881 212 V CB 1.469 33.252 31.823 -0.066 0.000 0.983 212 V HN 1.068 nan 8.190 nan 0.000 0.445 213 A N 7.429 130.279 122.820 0.049 0.000 2.271 213 A HA 0.820 5.140 4.320 0.000 0.000 0.317 213 A C -0.816 176.781 177.584 0.021 0.000 1.245 213 A CA -0.495 51.580 52.037 0.063 0.000 0.857 213 A CB 0.552 19.594 19.000 0.069 0.000 1.175 213 A HN 0.790 nan 8.150 nan 0.000 0.512 214 I N 2.917 123.526 120.570 0.064 0.000 2.330 214 I HA 0.425 4.595 4.170 0.000 0.000 0.289 214 I C -0.060 176.194 176.117 0.229 0.000 1.001 214 I CA -0.418 60.903 61.300 0.034 0.000 1.193 214 I CB 1.729 39.674 38.000 -0.092 0.000 1.345 214 I HN 0.380 nan 8.210 nan 0.000 0.461 215 V N 6.202 126.205 119.914 0.148 0.000 2.588 215 V HA 1.019 5.140 4.120 0.000 0.000 0.304 215 V C -0.207 175.995 176.094 0.180 0.000 1.042 215 V CA 0.220 62.630 62.300 0.183 0.000 0.877 215 V CB 1.254 33.149 31.823 0.120 0.000 0.996 215 V HN 0.806 nan 8.190 nan 0.000 0.425 216 G N 3.297 112.220 108.800 0.205 0.000 2.933 216 G HA2 0.823 4.784 3.960 0.000 0.000 0.203 216 G HA3 0.823 4.784 3.960 0.000 0.000 0.203 216 G C 0.407 175.393 174.900 0.142 0.000 1.170 216 G CA -0.056 45.154 45.100 0.184 0.000 0.880 216 G HN 2.120 nan 8.290 nan 0.000 0.573 217 G N -0.757 108.133 108.800 0.149 0.000 2.512 217 G HA2 0.358 4.318 3.960 0.000 0.000 0.254 217 G HA3 0.358 4.318 3.960 0.000 0.000 0.254 217 G C 0.503 175.482 174.900 0.132 0.000 1.199 217 G CA 1.365 46.543 45.100 0.130 0.000 0.941 217 G HN 2.205 nan 8.290 nan 0.000 0.569 218 A N -1.544 121.344 122.820 0.113 0.000 3.822 218 A HA 0.870 5.190 4.320 0.000 0.000 0.181 218 A C 0.854 178.486 177.584 0.080 0.000 0.902 218 A CA 0.989 53.090 52.037 0.107 0.000 0.825 218 A CB -0.074 18.992 19.000 0.110 0.000 1.447 218 A HN 1.848 nan 8.150 nan 0.000 0.732 219 K N -0.995 119.443 120.400 0.064 0.000 3.035 219 K HA -0.167 4.153 4.320 0.000 0.000 0.262 219 K C 0.759 177.384 176.600 0.042 0.000 1.024 219 K CA 0.415 56.729 56.287 0.045 0.000 0.748 219 K CB -2.111 30.415 32.500 0.044 0.000 1.247 219 K HN 0.434 nan 8.250 nan 0.000 0.482 220 V N 0.338 120.282 119.914 0.050 0.000 2.250 220 V HA -0.399 3.721 4.120 0.000 0.000 0.250 220 V C 2.484 178.581 176.094 0.006 0.000 1.060 220 V CA 2.456 64.784 62.300 0.047 0.000 1.030 220 V CB -0.707 31.149 31.823 0.056 0.000 0.643 220 V HN 0.734 nan 8.190 nan 0.000 0.445 221 S N 0.254 115.940 115.700 -0.023 0.000 2.392 221 S HA -0.298 4.172 4.470 0.000 0.000 0.232 221 S C 1.578 176.125 174.600 -0.088 0.000 1.041 221 S CA 2.045 60.200 58.200 -0.076 0.000 1.026 221 S CB -0.681 62.479 63.200 -0.068 0.000 0.845 221 S HN 0.759 nan 8.310 nan 0.000 0.465 222 D N 1.370 121.747 120.400 -0.038 0.000 2.144 222 D HA 0.007 4.647 4.640 0.000 0.000 0.207 222 D C 2.002 178.302 176.300 -0.001 0.000 0.970 222 D CA 0.807 54.791 54.000 -0.026 0.000 0.853 222 D CB -0.243 40.557 40.800 -0.001 0.000 1.007 222 D HN 0.427 nan 8.370 nan 0.000 0.469 223 K N 1.045 121.460 120.400 0.025 0.000 2.103 223 K HA -0.106 4.214 4.320 0.000 0.000 0.207 223 K C 2.293 178.948 176.600 0.092 0.000 1.048 223 K CA 0.536 56.857 56.287 0.056 0.000 0.930 223 K CB -0.131 32.411 32.500 0.069 0.000 0.716 223 K HN 0.046 nan 8.250 nan 0.000 0.444 224 I N 1.185 121.805 120.570 0.084 0.000 2.361 224 I HA -0.300 3.870 4.170 0.000 0.000 0.251 224 I C 1.733 177.978 176.117 0.213 0.000 1.133 224 I CA 1.381 62.777 61.300 0.160 0.000 1.413 224 I CB 0.072 38.110 38.000 0.062 0.000 1.073 224 I HN 0.310 nan 8.210 nan 0.000 0.424 225 Q N 0.121 119.948 119.800 0.045 0.000 2.436 225 Q HA -0.073 4.267 4.340 0.000 0.000 0.209 225 Q C 1.907 178.004 176.000 0.161 0.000 0.965 225 Q CA 0.845 56.693 55.803 0.074 0.000 0.910 225 Q CB 0.111 28.795 28.738 -0.090 0.000 0.980 225 Q HN 0.577 nan 8.270 nan 0.000 0.491 226 L N -0.390 120.912 121.223 0.131 0.000 2.477 226 L HA 0.014 4.354 4.340 0.000 0.000 0.220 226 L C 2.005 178.951 176.870 0.127 0.000 1.106 226 L CA 0.128 55.032 54.840 0.107 0.000 0.851 226 L CB -0.208 41.891 42.059 0.068 0.000 0.994 226 L HN 0.181 nan 8.230 nan 0.000 0.462 227 L N -0.073 121.256 121.223 0.177 0.000 2.017 227 L HA -0.207 4.133 4.340 0.000 0.000 0.208 227 L C 2.231 179.180 176.870 0.133 0.000 1.073 227 L CA 1.181 56.121 54.840 0.166 0.000 0.745 227 L CB -0.551 41.653 42.059 0.241 0.000 0.894 227 L HN 0.255 nan 8.230 nan 0.000 0.432 228 D N 0.546 121.040 120.400 0.156 0.000 2.116 228 D HA -0.191 4.449 4.640 0.000 0.000 0.193 228 D C 1.617 177.958 176.300 0.067 0.000 0.998 228 D CA 1.512 55.564 54.000 0.087 0.000 0.836 228 D CB -0.414 40.438 40.800 0.086 0.000 0.951 228 D HN 0.479 nan 8.370 nan 0.000 0.449 229 N N 0.696 119.445 118.700 0.081 0.000 2.501 229 N HA -0.098 4.642 4.740 0.000 0.000 0.195 229 N C 1.433 176.974 175.510 0.052 0.000 1.213 229 N CA 0.287 53.373 53.050 0.060 0.000 0.864 229 N CB -0.186 38.337 38.487 0.061 0.000 0.999 229 N HN 0.433 nan 8.380 nan 0.000 0.454 230 M N -2.880 116.752 119.600 0.054 0.000 2.300 230 M HA 0.310 4.790 4.480 0.000 0.000 0.313 230 M C 0.813 177.136 176.300 0.038 0.000 0.988 230 M CA -0.160 55.169 55.300 0.050 0.000 1.012 230 M CB 0.117 32.752 32.600 0.059 0.000 1.586 230 M HN -0.166 nan 8.290 nan 0.000 0.562 231 L N 0.955 122.195 121.223 0.030 0.000 2.131 231 L HA -0.150 4.190 4.340 0.000 0.000 0.210 231 L C 2.076 178.949 176.870 0.006 0.000 1.092 231 L CA 1.240 56.087 54.840 0.011 0.000 0.759 231 L CB -0.631 41.430 42.059 0.004 0.000 0.903 231 L HN 0.426 nan 8.230 nan 0.000 0.435 232 Q N -0.364 119.444 119.800 0.013 0.000 2.167 232 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 232 Q C 2.168 178.177 176.000 0.015 0.000 0.970 232 Q CA 0.995 56.804 55.803 0.010 0.000 0.855 232 Q CB -0.181 28.567 28.738 0.015 0.000 0.911 232 Q HN 0.349 nan 8.270 nan 0.000 0.438 233 R N 0.555 121.070 120.500 0.026 0.000 2.112 233 R HA 0.195 4.535 4.340 0.000 0.000 0.216 233 R C 1.398 177.720 176.300 0.036 0.000 1.080 233 R CA 0.395 56.517 56.100 0.036 0.000 0.996 233 R CB -0.701 29.630 30.300 0.052 0.000 0.902 233 R HN 0.435 nan 8.270 nan 0.000 0.449 234 I N -0.611 119.979 120.570 0.032 0.000 2.834 234 I HA 0.228 4.398 4.170 0.000 0.000 0.305 234 I C 0.046 176.165 176.117 0.002 0.000 1.008 234 I CA -0.362 60.959 61.300 0.034 0.000 1.273 234 I CB 1.062 39.087 38.000 0.043 0.000 1.432 234 I HN -0.226 nan 8.210 nan 0.000 0.557 235 D N 1.377 121.784 120.400 0.012 0.000 2.470 235 D HA 0.137 4.777 4.640 0.000 0.000 0.238 235 D C -0.567 175.588 176.300 -0.241 0.000 1.054 235 D CA 1.057 54.998 54.000 -0.097 0.000 0.896 235 D CB 0.429 41.204 40.800 -0.040 0.000 1.118 235 D HN 0.511 nan 8.370 nan 0.000 0.497 236 Y N 0.027 120.297 120.300 -0.049 0.000 2.512 236 Y HA 0.482 5.032 4.550 0.000 0.000 0.348 236 Y C -0.797 175.044 175.900 -0.098 0.000 0.990 236 Y CA -1.175 56.876 58.100 -0.082 0.000 1.033 236 Y CB 2.411 40.812 38.460 -0.097 0.000 1.259 236 Y HN -0.278 nan 8.280 nan 0.000 0.461 237 L N 4.454 125.696 121.223 0.032 0.000 2.427 237 L HA 0.529 4.869 4.340 0.000 0.000 0.264 237 L C -1.855 174.917 176.870 -0.163 0.000 0.989 237 L CA -0.420 54.384 54.840 -0.061 0.000 0.865 237 L CB 0.694 42.704 42.059 -0.082 0.000 1.209 237 L HN 0.555 nan 8.230 nan 0.000 0.430 238 L N 5.676 126.746 121.223 -0.256 0.000 2.292 238 L HA 0.495 4.835 4.340 0.000 0.000 0.284 238 L C -0.397 176.286 176.870 -0.312 0.000 1.065 238 L CA -0.257 54.255 54.840 -0.547 0.000 0.806 238 L CB 1.275 42.797 42.059 -0.896 0.000 1.175 238 L HN 0.524 nan 8.230 nan 0.000 0.431 239 I N 2.490 122.942 120.570 -0.197 0.000 2.418 239 I HA 0.563 4.733 4.170 0.000 0.000 0.287 239 I C 0.423 176.625 176.117 0.142 0.000 1.008 239 I CA -0.164 61.118 61.300 -0.030 0.000 1.104 239 I CB 1.892 39.802 38.000 -0.149 0.000 1.264 239 I HN 0.695 nan 8.210 nan 0.000 0.438 240 G N 2.953 111.841 108.800 0.146 0.000 3.135 240 G HA2 0.748 4.708 3.960 0.000 0.000 0.278 240 G HA3 0.748 4.708 3.960 0.000 0.000 0.278 240 G C -0.065 174.877 174.900 0.071 0.000 1.302 240 G CA -0.326 44.858 45.100 0.139 0.000 0.880 240 G HN 0.949 nan 8.290 nan 0.000 0.574 241 G N -0.876 107.977 108.800 0.089 0.000 2.601 241 G HA2 0.197 4.157 3.960 0.000 0.000 0.261 241 G HA3 0.197 4.157 3.960 0.000 0.000 0.261 241 G C 1.417 176.326 174.900 0.015 0.000 1.289 241 G CA 1.415 46.581 45.100 0.110 0.000 0.920 241 G HN 1.910 nan 8.290 nan 0.000 0.571 242 A N -1.606 121.284 122.820 0.116 0.000 1.969 242 A HA 0.161 4.481 4.320 0.000 0.000 0.218 242 A C 2.462 180.047 177.584 0.002 0.000 1.169 242 A CA 3.142 55.278 52.037 0.165 0.000 0.635 242 A CB -0.413 18.724 19.000 0.227 0.000 0.810 242 A HN 1.807 nan 8.150 nan 0.000 0.445 243 M N 0.708 120.331 119.600 0.037 0.000 2.116 243 M HA -0.217 4.263 4.480 0.000 0.000 0.255 243 M C 2.015 178.385 176.300 0.116 0.000 1.075 243 M CA 2.129 57.493 55.300 0.107 0.000 1.087 243 M CB -0.550 32.143 32.600 0.155 0.000 1.340 243 M HN 0.372 nan 8.290 nan 0.000 0.402 244 A N -0.811 121.939 122.820 -0.116 0.000 1.908 244 A HA -0.170 4.150 4.320 0.000 0.000 0.218 244 A C 1.916 179.424 177.584 -0.128 0.000 1.181 244 A CA 1.894 53.848 52.037 -0.139 0.000 0.627 244 A CB -1.377 17.436 19.000 -0.312 0.000 0.818 244 A HN 0.694 nan 8.150 nan 0.000 0.445 245 Y N 0.797 121.206 120.300 0.182 0.000 2.207 245 Y HA -0.170 4.380 4.550 0.000 0.000 0.287 245 Y C 2.876 178.848 175.900 0.121 0.000 1.156 245 Y CA 1.349 59.522 58.100 0.122 0.000 1.182 245 Y CB -1.642 36.852 38.460 0.056 0.000 0.979 245 Y HN 0.254 nan 8.280 nan 0.000 0.521 246 T N 0.222 114.875 114.554 0.166 0.000 2.708 246 T HA -0.162 4.188 4.350 0.000 0.000 0.266 246 T C 1.678 176.387 174.700 0.014 0.000 1.037 246 T CA 1.521 63.648 62.100 0.045 0.000 1.146 246 T CB -0.648 68.176 68.868 -0.074 0.000 0.865 246 T HN 0.152 nan 8.240 nan 0.000 0.435 247 F N 1.174 121.189 119.950 0.107 0.000 2.102 247 F HA 0.039 4.566 4.527 0.000 0.000 0.298 247 F C 2.198 178.092 175.800 0.156 0.000 1.105 247 F CA 0.860 58.928 58.000 0.114 0.000 1.239 247 F CB -0.694 38.358 39.000 0.086 0.000 0.991 247 F HN 0.063 nan 8.300 nan 0.000 0.474 248 L N -0.166 121.277 121.223 0.367 0.000 2.042 248 L HA -0.264 4.076 4.340 0.000 0.000 0.210 248 L C 2.527 179.635 176.870 0.396 0.000 1.076 248 L CA 1.567 56.638 54.840 0.384 0.000 0.749 248 L CB -0.666 41.582 42.059 0.316 0.000 0.893 248 L HN 0.115 nan 8.230 nan 0.000 0.432 249 K N 0.289 120.852 120.400 0.273 0.000 2.097 249 K HA -0.153 4.167 4.320 0.000 0.000 0.205 249 K C 2.142 178.826 176.600 0.139 0.000 1.050 249 K CA 1.183 57.585 56.287 0.191 0.000 0.938 249 K CB -0.041 32.541 32.500 0.138 0.000 0.718 249 K HN 0.267 nan 8.250 nan 0.000 0.442 250 A N 1.104 124.001 122.820 0.129 0.000 1.978 250 A HA -0.195 4.125 4.320 0.000 0.000 0.220 250 A C 1.837 179.483 177.584 0.104 0.000 1.170 250 A CA 1.353 53.444 52.037 0.090 0.000 0.636 250 A CB -0.356 18.682 19.000 0.063 0.000 0.810 250 A HN 0.461 nan 8.150 nan 0.000 0.448 251 Q N -2.026 117.877 119.800 0.171 0.000 2.435 251 Q HA 0.203 4.544 4.340 0.000 0.000 0.207 251 Q C 1.078 177.046 176.000 -0.053 0.000 0.956 251 Q CA 0.496 56.382 55.803 0.137 0.000 0.917 251 Q CB 0.101 29.040 28.738 0.335 0.000 0.997 251 Q HN 0.912 nan 8.270 nan 0.000 0.497 252 G N -0.276 108.506 108.800 -0.030 0.000 2.138 252 G HA2 -0.224 3.736 3.960 0.000 0.000 0.193 252 G HA3 -0.224 3.736 3.960 0.000 0.000 0.193 252 G C -0.487 174.286 174.900 -0.212 0.000 0.998 252 G CA -0.505 44.512 45.100 -0.139 0.000 0.668 252 G HN 0.199 nan 8.290 nan 0.000 0.516 253 Y N 0.924 121.273 120.300 0.082 0.000 2.432 253 Y HA 0.664 5.214 4.550 0.000 0.000 0.322 253 Y C 1.156 177.100 175.900 0.073 0.000 1.246 253 Y CA -0.385 57.767 58.100 0.087 0.000 1.268 253 Y CB 1.339 39.874 38.460 0.125 0.000 1.276 253 Y HN 0.085 nan 8.280 nan 0.000 0.499 254 S N 1.521 117.368 115.700 0.246 0.000 2.499 254 S HA 0.159 4.629 4.470 0.000 0.000 0.275 254 S C 0.344 175.007 174.600 0.104 0.000 1.257 254 S CA -0.306 57.972 58.200 0.130 0.000 1.050 254 S CB 0.369 63.623 63.200 0.090 0.000 0.937 254 S HN 0.454 nan 8.310 nan 0.000 0.490 255 I N 2.789 123.393 120.570 0.056 0.000 3.968 255 I HA 0.228 4.398 4.170 0.000 0.000 0.328 255 I C 1.550 177.600 176.117 -0.112 0.000 1.290 255 I CA 0.551 61.841 61.300 -0.016 0.000 1.163 255 I CB -1.029 37.006 38.000 0.059 0.000 1.024 255 I HN 0.946 nan 8.210 nan 0.000 0.413 256 G N 1.223 109.990 108.800 -0.054 0.000 2.594 256 G HA2 -0.383 3.577 3.960 0.000 0.000 0.297 256 G HA3 -0.383 3.577 3.960 0.000 0.000 0.297 256 G C 0.862 175.719 174.900 -0.071 0.000 1.273 256 G CA 0.318 45.385 45.100 -0.054 0.000 0.974 256 G HN 0.338 nan 8.290 nan 0.000 0.552 257 K N 1.005 121.354 120.400 -0.084 0.000 2.551 257 K HA 0.311 4.631 4.320 0.000 0.000 0.204 257 K C 0.694 177.224 176.600 -0.117 0.000 1.033 257 K CA 0.296 56.535 56.287 -0.080 0.000 1.187 257 K CB 0.112 32.572 32.500 -0.067 0.000 0.900 257 K HN 0.345 nan 8.250 nan 0.000 0.499 258 S N 1.600 117.172 115.700 -0.214 0.000 2.592 258 S HA 0.063 4.533 4.470 0.000 0.000 0.271 258 S C 0.247 174.774 174.600 -0.123 0.000 1.326 258 S CA -0.564 57.428 58.200 -0.345 0.000 1.024 258 S CB 0.997 63.626 63.200 -0.953 0.000 0.921 258 S HN 0.137 nan 8.310 nan 0.000 0.527 259 K N 1.154 121.555 120.400 0.002 0.000 2.472 259 K HA 0.086 4.406 4.320 0.000 0.000 0.280 259 K C -0.615 176.104 176.600 0.198 0.000 1.028 259 K CA 0.186 56.553 56.287 0.132 0.000 1.045 259 K CB -0.120 32.503 32.500 0.205 0.000 0.902 259 K HN 0.741 nan 8.250 nan 0.000 0.478 260 C N 4.544 123.915 119.300 0.118 0.000 2.985 260 C HA 0.327 4.787 4.460 0.000 0.000 0.332 260 C C -1.073 173.950 174.990 0.055 0.000 1.164 260 C CA -0.700 58.385 59.018 0.112 0.000 1.347 260 C CB 1.371 29.173 27.740 0.103 0.000 1.764 260 C HN 0.826 nan 8.230 nan 0.000 0.489 261 E N 3.428 123.648 120.200 0.033 0.000 2.069 261 E HA 0.130 4.480 4.350 0.000 0.000 0.254 261 E C 1.051 177.648 176.600 -0.006 0.000 1.088 261 E CA -0.127 56.272 56.400 -0.002 0.000 1.017 261 E CB 0.633 30.314 29.700 -0.032 0.000 1.226 261 E HN 0.646 nan 8.360 nan 0.000 0.458 262 E N 0.289 120.492 120.200 0.005 0.000 2.233 262 E HA -0.167 4.183 4.350 0.000 0.000 0.199 262 E C 1.187 177.787 176.600 -0.001 0.000 1.004 262 E CA 1.149 57.553 56.400 0.007 0.000 0.819 262 E CB 0.023 29.728 29.700 0.008 0.000 0.738 262 E HN 0.276 nan 8.360 nan 0.000 0.478 263 S N -0.361 115.332 115.700 -0.012 0.000 2.710 263 S HA 0.203 4.673 4.470 0.000 0.000 0.224 263 S C 1.207 175.793 174.600 -0.024 0.000 0.948 263 S CA -0.031 58.160 58.200 -0.016 0.000 0.949 263 S CB 0.339 63.524 63.200 -0.026 0.000 0.778 263 S HN -0.083 nan 8.310 nan 0.000 0.498 264 K N 0.408 120.795 120.400 -0.021 0.000 2.477 264 K HA 0.513 4.833 4.320 0.000 0.000 0.208 264 K C 1.172 177.789 176.600 0.028 0.000 1.117 264 K CA -0.022 56.257 56.287 -0.012 0.000 1.039 264 K CB -0.166 32.282 32.500 -0.087 0.000 0.937 264 K HN 0.244 nan 8.250 nan 0.000 0.570 265 L N 0.775 122.003 121.223 0.008 0.000 2.013 265 L HA -0.268 4.072 4.340 0.000 0.000 0.212 265 L C 1.717 178.601 176.870 0.023 0.000 1.073 265 L CA 1.710 56.552 54.840 0.004 0.000 0.753 265 L CB -0.274 41.795 42.059 0.016 0.000 0.890 265 L HN 0.289 nan 8.230 nan 0.000 0.432 266 E N -0.652 119.577 120.200 0.048 0.000 2.106 266 E HA -0.225 4.125 4.350 0.000 0.000 0.192 266 E C 2.065 178.696 176.600 0.053 0.000 0.984 266 E CA 1.099 57.527 56.400 0.046 0.000 0.806 266 E CB -0.150 29.580 29.700 0.049 0.000 0.750 266 E HN 0.370 nan 8.360 nan 0.000 0.458 267 F N 1.691 121.612 119.950 -0.047 0.000 2.102 267 F HA -0.221 4.306 4.527 0.000 0.000 0.298 267 F C 2.284 178.044 175.800 -0.067 0.000 1.105 267 F CA 1.482 59.453 58.000 -0.048 0.000 1.239 267 F CB -0.262 38.701 39.000 -0.062 0.000 0.991 267 F HN -0.055 nan 8.300 nan 0.000 0.474 268 A N 0.409 123.229 122.820 0.000 0.000 1.883 268 A HA -0.230 4.090 4.320 0.000 0.000 0.217 268 A C 2.356 179.947 177.584 0.012 0.000 1.186 268 A CA 1.903 53.799 52.037 -0.235 0.000 0.624 268 A CB -0.855 17.843 19.000 -0.503 0.000 0.822 268 A HN 0.428 nan 8.150 nan 0.000 0.444 269 R N -0.932 119.575 120.500 0.012 0.000 2.091 269 R HA -0.118 4.222 4.340 0.000 0.000 0.238 269 R C 2.669 178.971 176.300 0.002 0.000 1.136 269 R CA 1.563 57.688 56.100 0.042 0.000 0.959 269 R CB -0.372 29.945 30.300 0.028 0.000 0.856 269 R HN 0.556 nan 8.270 nan 0.000 0.437 270 S N 0.716 116.370 115.700 -0.076 0.000 2.383 270 S HA -0.076 4.394 4.470 0.000 0.000 0.227 270 S C 1.862 176.380 174.600 -0.137 0.000 1.026 270 S CA 0.804 58.931 58.200 -0.122 0.000 0.981 270 S CB -0.105 62.977 63.200 -0.196 0.000 0.818 270 S HN 0.324 nan 8.310 nan 0.000 0.472 271 L N 0.905 122.023 121.223 -0.176 0.000 2.083 271 L HA -0.009 4.331 4.340 0.000 0.000 0.209 271 L C 2.086 178.979 176.870 0.037 0.000 1.083 271 L CA 1.256 56.044 54.840 -0.087 0.000 0.752 271 L CB -0.224 41.840 42.059 0.010 0.000 0.899 271 L HN 0.365 nan 8.230 nan 0.000 0.433 272 L N -0.631 120.654 121.223 0.103 0.000 2.093 272 L HA -0.210 4.130 4.340 0.000 0.000 0.208 272 L C 2.594 179.479 176.870 0.025 0.000 1.085 272 L CA 0.825 55.714 54.840 0.082 0.000 0.755 272 L CB -0.439 41.699 42.059 0.132 0.000 0.904 272 L HN 0.176 nan 8.230 nan 0.000 0.435 273 K N 0.822 121.228 120.400 0.009 0.000 1.985 273 K HA -0.153 4.167 4.320 0.000 0.000 0.210 273 K C 2.027 178.616 176.600 -0.018 0.000 1.047 273 K CA 1.510 57.792 56.287 -0.007 0.000 0.932 273 K CB -0.167 32.322 32.500 -0.018 0.000 0.716 273 K HN 0.154 nan 8.250 nan 0.000 0.439 274 K N -0.090 120.293 120.400 -0.030 0.000 2.063 274 K HA -0.132 4.188 4.320 0.000 0.000 0.208 274 K C 2.151 178.736 176.600 -0.025 0.000 1.048 274 K CA 1.363 57.632 56.287 -0.031 0.000 0.928 274 K CB -0.314 32.159 32.500 -0.044 0.000 0.713 274 K HN 0.170 nan 8.250 nan 0.000 0.442 275 A N 2.124 124.931 122.820 -0.021 0.000 1.892 275 A HA -0.264 4.056 4.320 0.000 0.000 0.218 275 A C 2.040 179.601 177.584 -0.037 0.000 1.188 275 A CA 1.810 53.829 52.037 -0.029 0.000 0.631 275 A CB -0.517 18.463 19.000 -0.034 0.000 0.822 275 A HN 0.351 nan 8.150 nan 0.000 0.447 276 E N -0.278 119.904 120.200 -0.030 0.000 2.038 276 E HA -0.217 4.133 4.350 0.000 0.000 0.195 276 E C 1.654 178.234 176.600 -0.032 0.000 1.000 276 E CA 1.300 57.681 56.400 -0.032 0.000 0.803 276 E CB -0.331 29.357 29.700 -0.020 0.000 0.750 276 E HN 0.567 nan 8.360 nan 0.000 0.448 277 D N 0.280 120.664 120.400 -0.026 0.000 2.149 277 D HA -0.135 4.505 4.640 0.000 0.000 0.198 277 D C 1.590 177.875 176.300 -0.026 0.000 0.990 277 D CA 0.899 54.886 54.000 -0.023 0.000 0.839 277 D CB -0.093 40.695 40.800 -0.020 0.000 0.948 277 D HN -0.004 nan 8.370 nan 0.000 0.460 278 R N 0.642 121.125 120.500 -0.028 0.000 2.320 278 R HA 0.133 4.473 4.340 0.000 0.000 0.211 278 R C 0.227 176.503 176.300 -0.041 0.000 0.931 278 R CA -0.226 55.858 56.100 -0.028 0.000 1.071 278 R CB -0.337 29.950 30.300 -0.022 0.000 1.025 278 R HN 0.219 nan 8.270 nan 0.000 0.495 279 K N 0.322 120.692 120.400 -0.051 0.000 3.239 279 K HA -0.117 4.203 4.320 0.000 0.000 0.270 279 K C -0.995 175.541 176.600 -0.106 0.000 1.049 279 K CA 0.463 56.706 56.287 -0.073 0.000 0.769 279 K CB -1.444 31.018 32.500 -0.064 0.000 1.305 279 K HN -0.043 nan 8.250 nan 0.000 0.469 280 V N 1.335 121.186 119.914 -0.105 0.000 2.444 280 V HA 0.146 4.266 4.120 0.000 0.000 0.294 280 V C 0.335 176.340 176.094 -0.150 0.000 1.022 280 V CA -0.579 61.644 62.300 -0.129 0.000 0.850 280 V CB 1.612 33.389 31.823 -0.078 0.000 0.992 280 V HN 0.279 nan 8.190 nan 0.000 0.426 281 Q N 3.908 123.563 119.800 -0.242 0.000 2.369 281 Q HA 0.389 4.729 4.340 0.000 0.000 0.247 281 Q C -0.891 175.058 176.000 -0.086 0.000 1.083 281 Q CA -0.243 55.448 55.803 -0.187 0.000 0.905 281 Q CB 1.139 29.692 28.738 -0.307 0.000 1.305 281 Q HN 0.649 nan 8.270 nan 0.000 0.465 282 V N 6.210 126.078 119.914 -0.077 0.000 2.546 282 V HA 0.343 4.463 4.120 0.000 0.000 0.284 282 V C 0.198 176.253 176.094 -0.066 0.000 1.050 282 V CA -0.163 62.079 62.300 -0.096 0.000 0.981 282 V CB 1.171 32.908 31.823 -0.142 0.000 0.990 282 V HN 0.684 nan 8.190 nan 0.000 0.474 283 I N 5.696 126.215 120.570 -0.086 0.000 2.498 283 I HA 0.507 4.677 4.170 0.000 0.000 0.290 283 I C -0.574 175.550 176.117 0.011 0.000 1.032 283 I CA -0.387 60.904 61.300 -0.016 0.000 1.073 283 I CB 1.957 39.967 38.000 0.016 0.000 1.251 283 I HN 0.396 nan 8.210 nan 0.000 0.426 284 L N 5.899 127.165 121.223 0.071 0.000 2.271 284 L HA 0.616 4.956 4.340 0.000 0.000 0.265 284 L C -2.396 174.527 176.870 0.088 0.000 1.013 284 L CA -1.934 52.958 54.840 0.086 0.000 0.820 284 L CB 1.700 43.771 42.059 0.020 0.000 1.352 284 L HN 0.265 nan 8.230 nan 0.000 0.443 285 P HA 0.102 nan 4.420 nan 0.000 0.265 285 P C 0.255 177.386 177.300 -0.281 0.000 1.193 285 P CA 0.432 63.410 63.100 -0.204 0.000 0.765 285 P CB 0.665 32.248 31.700 -0.194 0.000 0.823 286 I N 1.271 121.654 120.570 -0.312 0.000 2.731 286 I HA 0.005 4.175 4.170 0.000 0.000 0.260 286 I C 0.640 176.554 176.117 -0.338 0.000 1.138 286 I CA 0.964 62.108 61.300 -0.260 0.000 1.461 286 I CB 0.096 37.989 38.000 -0.178 0.000 1.128 286 I HN 0.447 nan 8.210 nan 0.000 0.438 287 D N -1.594 118.551 120.400 -0.425 0.000 2.592 287 D HA 0.407 5.047 4.640 0.000 0.000 0.263 287 D C -0.639 175.328 176.300 -0.556 0.000 1.132 287 D CA -0.497 53.264 54.000 -0.399 0.000 0.996 287 D CB 1.149 41.842 40.800 -0.179 0.000 1.442 287 D HN -0.064 nan 8.370 nan 0.000 0.486 288 H N -1.742 117.316 119.070 -0.019 0.000 2.949 288 H HA 0.598 5.154 4.556 0.000 0.000 0.356 288 H C -0.877 174.458 175.328 0.012 0.000 1.212 288 H CA -0.945 55.111 56.048 0.013 0.000 1.136 288 H CB 1.961 31.751 29.762 0.047 0.000 1.869 288 H HN 0.133 nan 8.280 nan 0.000 0.556 289 V N 1.671 121.689 119.914 0.175 0.000 2.384 289 V HA 0.331 4.451 4.120 0.000 0.000 0.287 289 V C 0.016 176.153 176.094 0.071 0.000 1.020 289 V CA -0.337 62.042 62.300 0.132 0.000 0.850 289 V CB 0.797 32.725 31.823 0.174 0.000 0.987 289 V HN 0.783 nan 8.190 nan 0.000 0.436 290 C N 3.335 122.687 119.300 0.086 0.000 3.108 290 C HA 0.911 5.371 4.460 0.000 0.000 0.321 290 C C -0.474 174.649 174.990 0.222 0.000 1.357 290 C CA -0.701 58.354 59.018 0.062 0.000 1.562 290 C CB 1.960 29.753 27.740 0.087 0.000 2.003 290 C HN 0.997 nan 8.230 nan 0.000 0.460 291 H N -1.277 117.822 119.070 0.048 0.000 3.037 291 H HA 0.355 4.911 4.556 0.000 0.000 0.336 291 H C 0.661 175.893 175.328 -0.161 0.000 1.323 291 H CA 0.446 56.508 56.048 0.022 0.000 1.159 291 H CB 1.305 31.070 29.762 0.005 0.000 1.882 291 H HN 0.696 nan 8.280 nan 0.000 0.535 292 T N -0.519 113.399 114.554 -1.060 0.000 3.035 292 T HA 0.064 4.414 4.350 0.000 0.000 0.268 292 T C 0.271 174.670 174.700 -0.502 0.000 1.109 292 T CA 1.125 62.725 62.100 -0.832 0.000 1.119 292 T CB -0.079 68.320 68.868 -0.780 0.000 0.900 292 T HN 0.613 nan 8.240 nan 0.000 0.503 293 E N -0.690 119.237 120.200 -0.456 0.000 2.413 293 E HA 0.394 4.744 4.350 0.000 0.000 0.277 293 E C -1.453 175.280 176.600 0.223 0.000 0.958 293 E CA -1.233 55.150 56.400 -0.028 0.000 0.779 293 E CB 0.517 30.226 29.700 0.015 0.000 1.278 293 E HN 0.001 nan 8.360 nan 0.000 0.456 294 F N 1.913 121.895 119.950 0.053 0.000 2.651 294 F HA 0.244 4.771 4.527 0.000 0.000 0.367 294 F C -0.526 175.355 175.800 0.136 0.000 1.225 294 F CA 0.429 58.469 58.000 0.066 0.000 1.310 294 F CB -0.317 38.695 39.000 0.021 0.000 1.724 294 F HN 0.231 nan 8.300 nan 0.000 0.662 295 K N 2.070 122.633 120.400 0.272 0.000 2.498 295 K HA 0.638 4.958 4.320 0.000 0.000 0.254 295 K C -0.704 175.991 176.600 0.158 0.000 0.933 295 K CA -1.079 55.337 56.287 0.214 0.000 0.806 295 K CB 1.878 34.499 32.500 0.202 0.000 1.301 295 K HN 0.195 nan 8.250 nan 0.000 0.432 296 A N 1.419 124.264 122.820 0.043 0.000 2.407 296 A HA 0.488 4.808 4.320 0.000 0.000 0.248 296 A C -0.594 176.858 177.584 -0.221 0.000 1.082 296 A CA -0.243 51.685 52.037 -0.181 0.000 0.785 296 A CB 0.743 19.599 19.000 -0.240 0.000 1.020 296 A HN 0.429 nan 8.150 nan 0.000 0.489 297 V N 2.506 122.232 119.914 -0.315 0.000 2.852 297 V HA 0.332 4.452 4.120 0.000 0.000 0.300 297 V C -1.525 174.450 176.094 -0.199 0.000 1.205 297 V CA -0.883 61.269 62.300 -0.247 0.000 0.940 297 V CB 1.984 33.590 31.823 -0.362 0.000 1.047 297 V HN 1.000 nan 8.190 nan 0.000 0.429 298 D N 4.063 124.383 120.400 -0.133 0.000 2.458 298 D HA 0.411 5.051 4.640 0.000 0.000 0.243 298 D C 0.415 176.676 176.300 -0.065 0.000 1.146 298 D CA 1.236 55.178 54.000 -0.098 0.000 0.877 298 D CB 0.633 41.395 40.800 -0.064 0.000 1.176 298 D HN 0.863 nan 8.370 nan 0.000 0.461 299 S N 0.860 116.531 115.700 -0.047 0.000 3.625 299 S HA -0.107 4.363 4.470 0.000 0.000 0.426 299 S C -2.042 172.573 174.600 0.025 0.000 0.884 299 S CA -0.217 57.979 58.200 -0.006 0.000 1.322 299 S CB -1.290 61.911 63.200 0.001 0.000 0.905 299 S HN 0.489 nan 8.310 nan 0.000 0.586 300 P HA 0.529 nan 4.420 nan 0.000 0.293 300 P C 0.010 177.400 177.300 0.150 0.000 1.304 300 P CA -0.954 62.227 63.100 0.135 0.000 0.767 300 P CB 0.589 32.440 31.700 0.251 0.000 1.247 301 L N 1.013 122.356 121.223 0.200 0.000 2.360 301 L HA 0.300 4.640 4.340 0.000 0.000 0.276 301 L C -0.169 176.751 176.870 0.084 0.000 1.121 301 L CA -0.236 54.677 54.840 0.122 0.000 0.845 301 L CB -0.608 41.505 42.059 0.089 0.000 1.143 301 L HN 0.242 nan 8.230 nan 0.000 0.452 302 I N 5.112 125.712 120.570 0.050 0.000 2.354 302 I HA 0.458 4.628 4.170 0.000 0.000 0.286 302 I C 0.323 176.449 176.117 0.015 0.000 1.007 302 I CA 0.012 61.337 61.300 0.042 0.000 1.167 302 I CB 1.235 39.257 38.000 0.036 0.000 1.320 302 I HN 0.822 nan 8.210 nan 0.000 0.458 303 T N 2.952 117.520 114.554 0.024 0.000 2.766 303 T HA 0.333 4.683 4.350 0.000 0.000 0.295 303 T C 0.603 175.299 174.700 -0.006 0.000 1.024 303 T CA -0.146 61.962 62.100 0.013 0.000 1.018 303 T CB 0.953 69.861 68.868 0.067 0.000 1.002 303 T HN 0.664 nan 8.240 nan 0.000 0.532 304 E N -0.035 120.161 120.200 -0.007 0.000 2.330 304 E HA 0.186 4.536 4.350 0.000 0.000 0.200 304 E C 0.050 176.635 176.600 -0.025 0.000 0.922 304 E CA 0.180 56.570 56.400 -0.018 0.000 0.935 304 E CB 0.224 29.921 29.700 -0.006 0.000 0.917 304 E HN 0.643 nan 8.360 nan 0.000 0.491 305 D N 0.093 120.493 120.400 -0.001 0.000 2.549 305 D HA 0.189 4.829 4.640 0.000 0.000 0.270 305 D C 0.813 177.094 176.300 -0.032 0.000 1.181 305 D CA -0.281 53.721 54.000 0.005 0.000 1.070 305 D CB 0.936 41.780 40.800 0.072 0.000 1.154 305 D HN -0.262 nan 8.370 nan 0.000 0.602 306 Q N -0.430 119.313 119.800 -0.094 0.000 2.432 306 Q HA 0.143 4.483 4.340 0.000 0.000 0.205 306 Q C -0.298 175.796 176.000 0.157 0.000 0.945 306 Q CA 0.395 56.093 55.803 -0.174 0.000 0.924 306 Q CB 0.182 28.411 28.738 -0.847 0.000 1.016 306 Q HN 0.249 nan 8.270 nan 0.000 0.503 307 N N 0.701 119.506 118.700 0.175 0.000 2.520 307 N HA 0.185 4.925 4.740 0.000 0.000 0.273 307 N C -0.665 174.918 175.510 0.122 0.000 1.155 307 N CA 0.241 53.411 53.050 0.200 0.000 0.967 307 N CB 1.084 39.687 38.487 0.194 0.000 1.092 307 N HN 0.096 nan 8.380 nan 0.000 0.457 308 I N 2.809 123.404 120.570 0.041 0.000 2.433 308 I HA 0.286 4.456 4.170 0.000 0.000 0.292 308 I C -2.199 173.898 176.117 -0.033 0.000 1.001 308 I CA -2.174 59.095 61.300 -0.051 0.000 1.119 308 I CB 1.975 39.860 38.000 -0.191 0.000 1.289 308 I HN 0.180 nan 8.210 nan 0.000 0.438 309 P HA 0.022 nan 4.420 nan 0.000 0.265 309 P C 0.060 177.390 177.300 0.049 0.000 1.193 309 P CA -0.001 63.081 63.100 -0.030 0.000 0.765 309 P CB 0.525 32.129 31.700 -0.161 0.000 0.823 310 E N 2.074 122.301 120.200 0.044 0.000 2.136 310 E HA -0.227 4.124 4.350 0.000 0.000 0.202 310 E C 2.034 178.657 176.600 0.038 0.000 1.019 310 E CA 2.102 58.522 56.400 0.033 0.000 0.819 310 E CB -1.147 28.567 29.700 0.024 0.000 0.739 310 E HN 0.626 nan 8.360 nan 0.000 0.458 311 G N -0.551 108.303 108.800 0.089 0.000 2.920 311 G HA2 -0.036 3.924 3.960 0.000 0.000 0.208 311 G HA3 -0.036 3.924 3.960 0.000 0.000 0.208 311 G C -0.160 174.686 174.900 -0.091 0.000 1.159 311 G CA -0.040 45.065 45.100 0.008 0.000 0.784 311 G HN 0.200 nan 8.290 nan 0.000 0.535 312 H N -0.486 118.528 119.070 -0.093 0.000 2.595 312 H HA 0.687 5.243 4.556 0.000 0.000 0.346 312 H C 0.272 175.509 175.328 -0.152 0.000 1.181 312 H CA -0.679 55.298 56.048 -0.118 0.000 1.242 312 H CB 1.580 31.286 29.762 -0.093 0.000 1.652 312 H HN 0.150 nan 8.280 nan 0.000 0.548 313 M N 0.156 119.724 119.600 -0.054 0.000 2.263 313 M HA 0.735 5.215 4.480 0.000 0.000 0.295 313 M C -1.019 175.139 176.300 -0.237 0.000 1.028 313 M CA -1.331 53.861 55.300 -0.180 0.000 0.921 313 M CB 2.306 34.829 32.600 -0.129 0.000 1.601 313 M HN 0.537 nan 8.290 nan 0.000 0.440 314 A N 3.950 126.515 122.820 -0.424 0.000 2.409 314 A HA 0.563 4.883 4.320 0.000 0.000 0.267 314 A C 0.325 177.778 177.584 -0.218 0.000 1.127 314 A CA -0.519 51.323 52.037 -0.325 0.000 0.795 314 A CB 0.028 18.749 19.000 -0.465 0.000 1.061 314 A HN 1.080 nan 8.150 nan 0.000 0.502 315 L N 1.024 122.104 121.223 -0.238 0.000 2.766 315 L HA 0.311 4.651 4.340 0.000 0.000 0.242 315 L C -0.020 176.791 176.870 -0.098 0.000 1.136 315 L CA 0.204 54.831 54.840 -0.355 0.000 0.933 315 L CB 0.287 41.685 42.059 -1.102 0.000 1.241 315 L HN 0.771 nan 8.230 nan 0.000 0.522 316 D N -0.358 120.078 120.400 0.061 0.000 2.694 316 D HA 0.257 4.897 4.640 0.000 0.000 0.260 316 D C -0.785 175.605 176.300 0.151 0.000 1.250 316 D CA -0.566 53.516 54.000 0.138 0.000 0.763 316 D CB 1.534 42.441 40.800 0.177 0.000 1.311 316 D HN 0.042 nan 8.370 nan 0.000 0.420 317 I N -0.422 120.198 120.570 0.084 0.000 2.779 317 I HA 0.679 4.849 4.170 0.000 0.000 0.285 317 I C 0.946 177.038 176.117 -0.042 0.000 1.134 317 I CA -0.409 60.884 61.300 -0.013 0.000 1.398 317 I CB 0.779 38.683 38.000 -0.159 0.000 1.404 317 I HN 0.248 nan 8.210 nan 0.000 0.587 318 G N 3.476 112.212 108.800 -0.106 0.000 2.580 318 G HA2 0.407 4.367 3.960 0.000 0.000 0.278 318 G HA3 0.407 4.367 3.960 0.000 0.000 0.278 318 G C -1.539 173.293 174.900 -0.114 0.000 1.212 318 G CA -1.184 43.866 45.100 -0.084 0.000 0.939 318 G HN 0.619 nan 8.290 nan 0.000 0.513 319 P HA -0.146 nan 4.420 nan 0.000 0.216 319 P C 1.329 178.567 177.300 -0.102 0.000 1.153 319 P CA 1.476 64.531 63.100 -0.075 0.000 0.858 319 P CB 0.232 31.905 31.700 -0.045 0.000 0.789 320 K N -0.763 119.571 120.400 -0.110 0.000 2.147 320 K HA -0.051 4.269 4.320 0.000 0.000 0.205 320 K C 2.216 178.716 176.600 -0.167 0.000 1.049 320 K CA 1.689 57.908 56.287 -0.114 0.000 0.936 320 K CB -0.601 31.839 32.500 -0.100 0.000 0.722 320 K HN 0.172 nan 8.250 nan 0.000 0.446 321 T N 1.561 115.963 114.554 -0.254 0.000 2.812 321 T HA -0.047 4.303 4.350 0.000 0.000 0.264 321 T C 1.887 176.288 174.700 -0.499 0.000 1.042 321 T CA 0.892 62.725 62.100 -0.446 0.000 1.140 321 T CB -0.125 68.403 68.868 -0.567 0.000 0.870 321 T HN 0.117 nan 8.240 nan 0.000 0.445 322 I N 1.072 121.448 120.570 -0.322 0.000 2.208 322 I HA -0.190 3.980 4.170 0.000 0.000 0.245 322 I C 2.656 178.699 176.117 -0.123 0.000 1.097 322 I CA 1.428 62.600 61.300 -0.213 0.000 1.363 322 I CB -0.348 37.576 38.000 -0.127 0.000 1.051 322 I HN 0.343 nan 8.210 nan 0.000 0.413 323 E N 0.542 120.678 120.200 -0.106 0.000 2.051 323 E HA -0.291 4.059 4.350 0.000 0.000 0.192 323 E C 2.093 178.672 176.600 -0.036 0.000 0.991 323 E CA 1.283 57.645 56.400 -0.063 0.000 0.799 323 E CB -0.052 29.614 29.700 -0.057 0.000 0.748 323 E HN 0.200 nan 8.360 nan 0.000 0.449 324 K N 0.372 120.755 120.400 -0.028 0.000 2.026 324 K HA -0.174 4.146 4.320 0.000 0.000 0.208 324 K C 1.917 178.599 176.600 0.137 0.000 1.048 324 K CA 1.372 57.687 56.287 0.047 0.000 0.929 324 K CB -0.419 32.129 32.500 0.080 0.000 0.713 324 K HN 0.091 nan 8.250 nan 0.000 0.439 325 Y N 0.309 120.539 120.300 -0.116 0.000 2.128 325 Y HA -0.167 4.383 4.550 0.000 0.000 0.284 325 Y C 2.372 178.171 175.900 -0.168 0.000 1.154 325 Y CA 0.928 58.940 58.100 -0.147 0.000 1.149 325 Y CB -0.949 37.420 38.460 -0.152 0.000 0.976 325 Y HN -0.132 nan 8.280 nan 0.000 0.505 326 V N 0.226 120.159 119.914 0.030 0.000 2.343 326 V HA -0.316 3.804 4.120 0.000 0.000 0.247 326 V C 2.461 178.506 176.094 -0.082 0.000 1.051 326 V CA 2.164 64.433 62.300 -0.053 0.000 1.036 326 V CB -0.691 31.099 31.823 -0.054 0.000 0.654 326 V HN 0.429 nan 8.190 nan 0.000 0.451 327 Q N 0.044 119.805 119.800 -0.065 0.000 2.020 327 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 327 Q C 2.430 178.347 176.000 -0.139 0.000 0.982 327 Q CA 2.653 58.406 55.803 -0.085 0.000 0.838 327 Q CB -0.387 28.319 28.738 -0.054 0.000 0.899 327 Q HN 0.684 nan 8.270 nan 0.000 0.423 328 T N -0.240 114.211 114.554 -0.172 0.000 2.788 328 T HA -0.112 4.238 4.350 0.000 0.000 0.268 328 T C 1.905 176.368 174.700 -0.395 0.000 1.044 328 T CA 1.317 63.208 62.100 -0.348 0.000 1.139 328 T CB -0.345 68.247 68.868 -0.460 0.000 0.867 328 T HN 0.376 nan 8.240 nan 0.000 0.454 329 I N 1.230 121.633 120.570 -0.278 0.000 2.361 329 I HA -0.018 4.152 4.170 0.000 0.000 0.251 329 I C 2.857 178.856 176.117 -0.196 0.000 1.133 329 I CA 1.227 62.387 61.300 -0.233 0.000 1.413 329 I CB -0.617 37.275 38.000 -0.181 0.000 1.073 329 I HN 0.465 nan 8.210 nan 0.000 0.424 330 G N 0.577 109.264 108.800 -0.189 0.000 2.471 330 G HA2 -0.178 3.782 3.960 0.000 0.000 0.219 330 G HA3 -0.178 3.782 3.960 0.000 0.000 0.219 330 G C 1.613 176.406 174.900 -0.178 0.000 1.125 330 G CA 0.248 45.234 45.100 -0.189 0.000 0.775 330 G HN 0.350 nan 8.290 nan 0.000 0.548 331 K N -0.605 119.682 120.400 -0.189 0.000 2.487 331 K HA 0.152 4.472 4.320 0.000 0.000 0.192 331 K C 0.287 176.823 176.600 -0.106 0.000 1.027 331 K CA -0.262 55.940 56.287 -0.143 0.000 1.054 331 K CB 0.139 32.540 32.500 -0.166 0.000 0.824 331 K HN 0.262 nan 8.250 nan 0.000 0.510 332 C N 0.177 119.399 119.300 -0.131 0.000 2.407 332 C HA 0.311 4.771 4.460 0.000 0.000 0.366 332 C C 1.328 176.304 174.990 -0.022 0.000 1.213 332 C CA -0.753 58.231 59.018 -0.058 0.000 2.011 332 C CB 1.412 29.105 27.740 -0.077 0.000 2.306 332 C HN 0.310 nan 8.230 nan 0.000 0.527 333 K N -0.187 120.221 120.400 0.013 0.000 2.412 333 K HA 0.220 4.540 4.320 0.000 0.000 0.202 333 K C -0.146 176.475 176.600 0.036 0.000 1.102 333 K CA 0.405 56.707 56.287 0.025 0.000 1.027 333 K CB 0.552 33.071 32.500 0.031 0.000 0.931 333 K HN 0.570 nan 8.250 nan 0.000 0.557 334 S N 0.199 115.923 115.700 0.040 0.000 2.548 334 S HA 0.710 5.180 4.470 0.000 0.000 0.276 334 S C -1.623 173.010 174.600 0.055 0.000 1.129 334 S CA -0.841 57.394 58.200 0.058 0.000 0.931 334 S CB 2.120 65.361 63.200 0.068 0.000 1.068 334 S HN 0.183 nan 8.310 nan 0.000 0.480 335 A N 2.944 125.806 122.820 0.071 0.000 2.408 335 A HA 0.815 5.135 4.320 0.000 0.000 0.295 335 A C -1.216 176.444 177.584 0.127 0.000 1.040 335 A CA -0.514 51.564 52.037 0.069 0.000 0.707 335 A CB 0.711 19.729 19.000 0.029 0.000 1.235 335 A HN 0.765 nan 8.150 nan 0.000 0.418 336 I N 2.186 122.847 120.570 0.151 0.000 2.418 336 I HA 0.383 4.553 4.170 0.000 0.000 0.287 336 I C -1.139 175.139 176.117 0.267 0.000 1.008 336 I CA -0.304 61.124 61.300 0.213 0.000 1.104 336 I CB 1.645 39.773 38.000 0.213 0.000 1.264 336 I HN 0.796 nan 8.210 nan 0.000 0.438 337 W N 8.585 129.917 121.300 0.053 0.000 2.656 337 W HA 0.475 5.135 4.660 0.000 0.000 0.327 337 W C -1.276 175.263 176.519 0.033 0.000 1.041 337 W CA -1.083 56.277 57.345 0.025 0.000 1.229 337 W CB 1.268 30.727 29.460 -0.001 0.000 1.397 337 W HN 0.418 nan 8.180 nan 0.000 0.479 338 N N 4.445 123.152 118.700 0.012 0.000 2.500 338 N HA 0.495 5.235 4.740 0.000 0.000 0.291 338 N C -0.754 174.639 175.510 -0.195 0.000 1.092 338 N CA 0.178 53.073 53.050 -0.258 0.000 0.890 338 N CB 1.436 39.892 38.487 -0.052 0.000 1.466 338 N HN 0.921 nan 8.380 nan 0.000 0.507 339 G N 2.971 111.526 108.800 -0.409 0.000 3.225 339 G HA2 -0.124 3.836 3.960 0.000 0.000 0.686 339 G HA3 -0.124 3.836 3.960 0.000 0.000 0.686 339 G C -3.277 171.678 174.900 0.092 0.000 1.105 339 G CA -1.073 43.962 45.100 -0.108 0.000 0.831 339 G HN 0.400 nan 8.290 nan 0.000 0.578 340 P HA 0.175 nan 4.420 nan 0.000 0.269 340 P C 1.403 178.872 177.300 0.282 0.000 1.209 340 P CA -0.288 62.934 63.100 0.203 0.000 0.776 340 P CB 0.469 32.241 31.700 0.120 0.000 0.876 341 M N 0.826 120.587 119.600 0.267 0.000 2.562 341 M HA 0.139 4.619 4.480 0.000 0.000 0.257 341 M C 1.063 177.460 176.300 0.160 0.000 1.099 341 M CA 0.994 56.406 55.300 0.186 0.000 1.099 341 M CB -1.081 31.580 32.600 0.102 0.000 1.427 341 M HN 0.499 nan 8.290 nan 0.000 0.489 342 G N -0.976 107.934 108.800 0.182 0.000 2.619 342 G HA2 0.399 4.359 3.960 0.000 0.000 0.305 342 G HA3 0.399 4.359 3.960 0.000 0.000 0.305 342 G C -1.217 173.817 174.900 0.223 0.000 1.330 342 G CA -0.684 44.526 45.100 0.182 0.000 0.789 342 G HN -0.146 nan 8.290 nan 0.000 0.487 343 V N 2.518 122.529 119.914 0.161 0.000 2.055 343 V HA 0.112 4.232 4.120 0.000 0.000 0.248 343 V C 1.534 177.697 176.094 0.114 0.000 1.476 343 V CA 0.238 62.608 62.300 0.117 0.000 1.417 343 V CB -1.541 30.234 31.823 -0.079 0.000 1.465 343 V HN 0.626 nan 8.190 nan 0.000 0.502 344 F N 1.325 121.278 119.950 0.005 0.000 2.373 344 F HA -0.146 4.381 4.527 0.000 0.000 0.300 344 F C 1.596 177.380 175.800 -0.026 0.000 1.080 344 F CA 1.235 59.178 58.000 -0.095 0.000 1.417 344 F CB -0.460 38.377 39.000 -0.272 0.000 1.070 344 F HN 0.372 nan 8.300 nan 0.000 0.546 345 E N 0.720 120.485 120.200 -0.725 0.000 2.265 345 E HA -0.041 4.309 4.350 0.000 0.000 0.196 345 E C 0.472 176.954 176.600 -0.197 0.000 0.996 345 E CA 0.926 56.996 56.400 -0.550 0.000 0.832 345 E CB -0.175 29.253 29.700 -0.454 0.000 0.756 345 E HN 0.486 nan 8.360 nan 0.000 0.491 346 M N 0.089 119.615 119.600 -0.124 0.000 2.205 346 M HA 0.127 4.607 4.480 0.000 0.000 0.344 346 M C 0.882 177.085 176.300 -0.161 0.000 1.085 346 M CA -0.457 54.762 55.300 -0.134 0.000 1.001 346 M CB 2.044 34.554 32.600 -0.151 0.000 1.626 346 M HN -0.168 nan 8.290 nan 0.000 0.442 347 V N 4.558 124.393 119.914 -0.133 0.000 2.250 347 V HA -0.226 3.894 4.120 0.000 0.000 0.253 347 V C -0.581 175.414 176.094 -0.166 0.000 1.065 347 V CA 2.209 64.460 62.300 -0.082 0.000 1.039 347 V CB -1.642 30.140 31.823 -0.068 0.000 0.647 347 V HN 0.797 nan 8.190 nan 0.000 0.446 348 P HA -0.143 nan 4.420 nan 0.000 0.222 348 P C 0.577 177.668 177.300 -0.348 0.000 1.147 348 P CA 1.576 64.406 63.100 -0.449 0.000 0.790 348 P CB -0.114 31.182 31.700 -0.674 0.000 0.780 349 Y N -0.156 120.131 120.300 -0.022 0.000 2.681 349 Y HA 0.221 4.771 4.550 0.000 0.000 0.267 349 Y C 1.995 177.905 175.900 0.016 0.000 1.166 349 Y CA -0.574 57.516 58.100 -0.017 0.000 1.209 349 Y CB -0.718 37.700 38.460 -0.071 0.000 1.161 349 Y HN 0.062 nan 8.280 nan 0.000 0.534 350 S N -1.792 113.971 115.700 0.104 0.000 2.502 350 S HA 0.055 4.525 4.470 0.000 0.000 0.215 350 S C 1.616 176.259 174.600 0.072 0.000 1.009 350 S CA -0.235 58.010 58.200 0.075 0.000 0.908 350 S CB 0.132 63.423 63.200 0.153 0.000 0.801 350 S HN 0.239 nan 8.310 nan 0.000 0.505 351 K N 1.562 122.037 120.400 0.124 0.000 2.059 351 K HA -0.092 4.228 4.320 0.000 0.000 0.212 351 K C 2.291 178.932 176.600 0.068 0.000 1.050 351 K CA 1.647 58.007 56.287 0.122 0.000 0.927 351 K CB -0.853 31.694 32.500 0.079 0.000 0.714 351 K HN 0.531 nan 8.250 nan 0.000 0.447 352 G N 0.456 109.274 108.800 0.029 0.000 2.421 352 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 352 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 352 G C 1.497 176.367 174.900 -0.049 0.000 1.171 352 G CA 1.431 46.520 45.100 -0.018 0.000 0.775 352 G HN 0.242 nan 8.290 nan 0.000 0.543 353 T N 1.139 115.658 114.554 -0.059 0.000 2.708 353 T HA -0.070 4.280 4.350 0.000 0.000 0.266 353 T C 2.044 176.675 174.700 -0.115 0.000 1.037 353 T CA 1.044 63.083 62.100 -0.101 0.000 1.146 353 T CB -0.298 68.451 68.868 -0.199 0.000 0.865 353 T HN 0.172 nan 8.240 nan 0.000 0.435 354 F N 1.575 121.546 119.950 0.035 0.000 2.293 354 F HA 0.202 4.729 4.527 0.000 0.000 0.300 354 F C 2.533 178.301 175.800 -0.053 0.000 1.086 354 F CA -0.121 57.885 58.000 0.009 0.000 1.375 354 F CB -1.141 37.880 39.000 0.035 0.000 1.045 354 F HN 0.137 nan 8.300 nan 0.000 0.516 355 A N 0.393 123.265 122.820 0.087 0.000 1.873 355 A HA -0.125 4.195 4.320 0.000 0.000 0.215 355 A C 2.249 179.776 177.584 -0.095 0.000 1.186 355 A CA 1.394 53.429 52.037 -0.003 0.000 0.616 355 A CB -0.781 18.203 19.000 -0.026 0.000 0.823 355 A HN 0.183 nan 8.150 nan 0.000 0.442 356 I N 0.126 120.564 120.570 -0.220 0.000 2.226 356 I HA -0.230 3.940 4.170 0.000 0.000 0.245 356 I C 2.951 178.826 176.117 -0.403 0.000 1.100 356 I CA 1.399 62.446 61.300 -0.421 0.000 1.374 356 I CB -1.696 35.813 38.000 -0.819 0.000 1.057 356 I HN 0.363 nan 8.210 nan 0.000 0.413 357 A N 1.007 123.645 122.820 -0.304 0.000 1.883 357 A HA -0.286 4.035 4.320 0.000 0.000 0.217 357 A C 2.464 180.049 177.584 0.002 0.000 1.186 357 A CA 2.269 54.290 52.037 -0.027 0.000 0.624 357 A CB -0.669 18.470 19.000 0.232 0.000 0.822 357 A HN 0.413 nan 8.150 nan 0.000 0.444 358 K N -0.352 120.052 120.400 0.007 0.000 2.063 358 K HA -0.090 4.230 4.320 0.000 0.000 0.208 358 K C 2.078 178.667 176.600 -0.018 0.000 1.048 358 K CA 1.462 57.750 56.287 0.001 0.000 0.928 358 K CB -0.365 32.138 32.500 0.005 0.000 0.713 358 K HN 0.356 nan 8.250 nan 0.000 0.442 359 A N 0.817 123.605 122.820 -0.052 0.000 1.898 359 A HA -0.120 4.200 4.320 0.000 0.000 0.216 359 A C 2.132 179.687 177.584 -0.048 0.000 1.181 359 A CA 1.621 53.622 52.037 -0.059 0.000 0.620 359 A CB -0.442 18.501 19.000 -0.095 0.000 0.819 359 A HN 0.372 nan 8.150 nan 0.000 0.442 360 M N -0.654 118.911 119.600 -0.058 0.000 2.175 360 M HA -0.074 4.406 4.480 0.000 0.000 0.264 360 M C 2.253 178.568 176.300 0.026 0.000 1.063 360 M CA 1.300 56.590 55.300 -0.018 0.000 1.119 360 M CB -0.428 32.170 32.600 -0.003 0.000 1.377 360 M HN 0.527 nan 8.290 nan 0.000 0.415 361 G N 0.010 108.827 108.800 0.028 0.000 2.424 361 G HA2 -0.199 3.761 3.960 0.000 0.000 0.214 361 G HA3 -0.199 3.761 3.960 0.000 0.000 0.214 361 G C 1.496 176.445 174.900 0.082 0.000 1.202 361 G CA 0.638 45.764 45.100 0.044 0.000 0.793 361 G HN 0.365 nan 8.290 nan 0.000 0.534 362 R N 0.399 120.942 120.500 0.071 0.000 2.096 362 R HA -0.088 4.253 4.340 0.000 0.000 0.240 362 R C 2.658 179.048 176.300 0.149 0.000 1.139 362 R CA 2.022 58.196 56.100 0.123 0.000 0.952 362 R CB -0.891 29.452 30.300 0.072 0.000 0.854 362 R HN 0.312 nan 8.270 nan 0.000 0.436 363 G N -0.590 108.259 108.800 0.081 0.000 2.459 363 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 363 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 363 G C 1.349 176.318 174.900 0.115 0.000 1.183 363 G CA 1.388 46.531 45.100 0.071 0.000 0.776 363 G HN 0.401 nan 8.290 nan 0.000 0.552 364 T N -0.220 114.396 114.554 0.103 0.000 2.708 364 T HA -0.113 4.238 4.350 0.000 0.000 0.266 364 T C 2.031 176.803 174.700 0.121 0.000 1.037 364 T CA 1.634 63.795 62.100 0.102 0.000 1.146 364 T CB -0.360 68.565 68.868 0.094 0.000 0.865 364 T HN 0.477 nan 8.240 nan 0.000 0.435 365 H N 1.620 120.716 119.070 0.043 0.000 2.253 365 H HA -0.055 4.501 4.556 0.000 0.000 0.296 365 H C 2.346 177.691 175.328 0.028 0.000 1.067 365 H CA 1.865 57.931 56.048 0.030 0.000 1.245 365 H CB -0.173 29.603 29.762 0.024 0.000 1.364 365 H HN 0.154 nan 8.280 nan 0.000 0.494 366 E N -0.113 120.045 120.200 -0.069 0.000 2.028 366 E HA -0.126 4.224 4.350 0.000 0.000 0.191 366 E C 1.477 177.954 176.600 -0.205 0.000 0.988 366 E CA 1.366 57.680 56.400 -0.143 0.000 0.799 366 E CB -0.181 29.606 29.700 0.145 0.000 0.755 366 E HN 0.750 nan 8.360 nan 0.000 0.447 367 H N -1.359 117.678 119.070 -0.056 0.000 2.528 367 H HA 0.273 4.829 4.556 0.000 0.000 0.282 367 H C 0.819 176.132 175.328 -0.024 0.000 1.097 367 H CA 0.302 56.326 56.048 -0.039 0.000 1.121 367 H CB 1.122 30.868 29.762 -0.026 0.000 1.590 367 H HN 0.291 nan 8.280 nan 0.000 0.553 368 G N 1.939 110.778 108.800 0.064 0.000 2.189 368 G HA2 -0.318 3.642 3.960 0.000 0.000 0.267 368 G HA3 -0.318 3.642 3.960 0.000 0.000 0.267 368 G C 0.398 175.336 174.900 0.063 0.000 0.975 368 G CA 0.432 45.562 45.100 0.049 0.000 0.644 368 G HN 0.388 nan 8.290 nan 0.000 0.537 369 L N 0.749 122.017 121.223 0.075 0.000 2.573 369 L HA 0.372 4.712 4.340 0.000 0.000 0.290 369 L C 0.929 177.839 176.870 0.068 0.000 1.247 369 L CA 0.456 55.331 54.840 0.059 0.000 0.876 369 L CB 0.424 42.509 42.059 0.043 0.000 1.123 369 L HN 0.287 nan 8.230 nan 0.000 0.505 370 M N 5.588 125.230 119.600 0.070 0.000 2.261 370 M HA 0.215 4.695 4.480 0.000 0.000 0.349 370 M C -0.370 175.994 176.300 0.107 0.000 1.305 370 M CA -0.149 55.210 55.300 0.099 0.000 1.240 370 M CB -0.162 32.494 32.600 0.092 0.000 1.394 370 M HN 0.906 nan 8.290 nan 0.000 0.438 371 S N 5.837 121.597 115.700 0.101 0.000 2.480 371 S HA 0.739 5.209 4.470 0.000 0.000 0.286 371 S C -0.444 174.214 174.600 0.096 0.000 1.180 371 S CA -0.786 57.471 58.200 0.095 0.000 1.075 371 S CB 1.509 64.754 63.200 0.076 0.000 0.996 371 S HN 0.706 nan 8.310 nan 0.000 0.487 372 I N 2.921 123.566 120.570 0.125 0.000 2.533 372 I HA 0.473 4.643 4.170 0.000 0.000 0.290 372 I C -0.788 175.423 176.117 0.158 0.000 1.056 372 I CA -0.733 60.638 61.300 0.118 0.000 1.057 372 I CB 1.797 39.903 38.000 0.177 0.000 1.240 372 I HN 0.583 nan 8.210 nan 0.000 0.423 373 I N 4.091 124.709 120.570 0.081 0.000 2.646 373 I HA 0.777 4.947 4.170 0.000 0.000 0.299 373 I C 0.137 176.251 176.117 -0.004 0.000 1.036 373 I CA -0.549 60.774 61.300 0.038 0.000 1.074 373 I CB 2.356 40.338 38.000 -0.030 0.000 1.258 373 I HN 0.668 nan 8.210 nan 0.000 0.430 374 G N 1.999 110.756 108.800 -0.073 0.000 2.690 374 G HA2 0.696 4.656 3.960 0.000 0.000 0.293 374 G HA3 0.696 4.656 3.960 0.000 0.000 0.293 374 G C -0.805 174.011 174.900 -0.141 0.000 1.399 374 G CA -0.568 44.525 45.100 -0.013 0.000 0.890 374 G HN 1.055 nan 8.290 nan 0.000 0.485 375 G N -1.331 107.429 108.800 -0.067 0.000 3.233 375 G HA2 0.404 4.364 3.960 0.000 0.000 0.686 375 G HA3 0.404 4.364 3.960 0.000 0.000 0.686 375 G C 0.982 175.830 174.900 -0.087 0.000 1.153 375 G CA 0.258 45.301 45.100 -0.094 0.000 0.853 375 G HN 1.797 nan 8.290 nan 0.000 0.582 376 G N 0.579 109.372 108.800 -0.012 0.000 2.476 376 G HA2 -0.185 3.776 3.960 0.000 0.000 0.218 376 G HA3 -0.185 3.776 3.960 0.000 0.000 0.218 376 G C 1.268 176.164 174.900 -0.006 0.000 1.164 376 G CA 1.873 46.986 45.100 0.020 0.000 0.768 376 G HN 0.755 nan 8.290 nan 0.000 0.560 377 D N 0.361 120.760 120.400 -0.001 0.000 2.183 377 D HA -0.031 4.609 4.640 0.000 0.000 0.203 377 D C 2.795 178.954 176.300 -0.235 0.000 0.969 377 D CA 0.993 55.027 54.000 0.056 0.000 0.842 377 D CB -0.057 40.866 40.800 0.205 0.000 0.957 377 D HN 0.260 nan 8.370 nan 0.000 0.484 378 S N 0.851 116.324 115.700 -0.377 0.000 2.368 378 S HA -0.095 4.375 4.470 0.000 0.000 0.224 378 S C 2.183 176.473 174.600 -0.518 0.000 1.029 378 S CA 0.992 58.776 58.200 -0.693 0.000 0.988 378 S CB -0.078 62.557 63.200 -0.942 0.000 0.838 378 S HN 0.333 nan 8.310 nan 0.000 0.462 379 A N 1.306 123.917 122.820 -0.348 0.000 1.933 379 A HA -0.068 4.252 4.320 0.000 0.000 0.218 379 A C 2.315 179.766 177.584 -0.221 0.000 1.175 379 A CA 1.785 53.632 52.037 -0.316 0.000 0.628 379 A CB -0.876 17.933 19.000 -0.318 0.000 0.814 379 A HN 0.428 nan 8.150 nan 0.000 0.444 380 S N -0.190 115.435 115.700 -0.126 0.000 2.359 380 S HA -0.101 4.369 4.470 0.000 0.000 0.224 380 S C 2.303 176.925 174.600 0.036 0.000 1.035 380 S CA 1.340 59.552 58.200 0.019 0.000 1.018 380 S CB -0.451 62.872 63.200 0.204 0.000 0.876 380 S HN 0.808 nan 8.310 nan 0.000 0.448 381 A N 1.353 124.049 122.820 -0.206 0.000 1.898 381 A HA 0.179 4.499 4.320 0.000 0.000 0.216 381 A C 2.344 180.031 177.584 0.172 0.000 1.181 381 A CA 1.615 53.560 52.037 -0.152 0.000 0.620 381 A CB -1.036 17.519 19.000 -0.741 0.000 0.819 381 A HN 0.509 nan 8.150 nan 0.000 0.442 382 A N -0.094 122.738 122.820 0.019 0.000 1.902 382 A HA -0.183 4.137 4.320 0.000 0.000 0.217 382 A C 1.938 179.538 177.584 0.026 0.000 1.181 382 A CA 1.677 53.751 52.037 0.063 0.000 0.623 382 A CB -0.510 18.470 19.000 -0.033 0.000 0.818 382 A HN 0.632 nan 8.150 nan 0.000 0.443 383 E N -0.769 119.417 120.200 -0.024 0.000 2.107 383 E HA -0.119 4.231 4.350 0.000 0.000 0.191 383 E C 1.795 178.405 176.600 0.017 0.000 0.982 383 E CA 0.690 57.073 56.400 -0.028 0.000 0.809 383 E CB -0.187 29.482 29.700 -0.051 0.000 0.756 383 E HN 0.379 nan 8.360 nan 0.000 0.459 384 L N 0.998 122.273 121.223 0.088 0.000 2.079 384 L HA -0.140 4.200 4.340 0.000 0.000 0.210 384 L C 2.293 179.131 176.870 -0.053 0.000 1.081 384 L CA 1.917 56.813 54.840 0.094 0.000 0.752 384 L CB -0.669 41.568 42.059 0.297 0.000 0.896 384 L HN 0.086 nan 8.230 nan 0.000 0.433 385 S N -2.062 113.600 115.700 -0.065 0.000 2.577 385 S HA 0.311 4.781 4.470 0.000 0.000 0.219 385 S C 1.452 175.989 174.600 -0.105 0.000 0.962 385 S CA 0.224 58.296 58.200 -0.214 0.000 0.921 385 S CB 0.041 63.101 63.200 -0.233 0.000 0.789 385 S HN 0.524 nan 8.310 nan 0.000 0.497 386 G N 1.515 110.280 108.800 -0.059 0.000 2.155 386 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 386 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 386 G C 0.656 175.528 174.900 -0.046 0.000 0.983 386 G CA 0.513 45.580 45.100 -0.055 0.000 0.676 386 G HN 0.516 nan 8.290 nan 0.000 0.528 387 E N -0.405 119.784 120.200 -0.019 0.000 2.340 387 E HA 0.256 4.606 4.350 0.000 0.000 0.194 387 E C 2.717 179.309 176.600 -0.014 0.000 0.996 387 E CA 0.858 57.255 56.400 -0.003 0.000 0.869 387 E CB -0.333 29.395 29.700 0.047 0.000 0.835 387 E HN 0.712 nan 8.360 nan 0.000 0.493 388 A N 3.049 125.844 122.820 -0.042 0.000 1.892 388 A HA -0.269 4.051 4.320 0.000 0.000 0.218 388 A C 2.161 179.694 177.584 -0.084 0.000 1.188 388 A CA 2.354 54.333 52.037 -0.097 0.000 0.631 388 A CB -0.615 18.279 19.000 -0.177 0.000 0.822 388 A HN 0.290 nan 8.150 nan 0.000 0.447 389 K N -0.697 119.664 120.400 -0.066 0.000 2.280 389 K HA -0.119 4.201 4.320 0.000 0.000 0.202 389 K C 1.542 178.120 176.600 -0.036 0.000 1.047 389 K CA 1.334 57.592 56.287 -0.048 0.000 0.942 389 K CB -0.218 32.257 32.500 -0.042 0.000 0.739 389 K HN 0.467 nan 8.250 nan 0.000 0.457 390 R N -0.041 120.439 120.500 -0.034 0.000 2.280 390 R HA 0.195 4.535 4.340 0.000 0.000 0.195 390 R C 0.377 176.685 176.300 0.014 0.000 0.935 390 R CA -0.046 56.045 56.100 -0.015 0.000 1.033 390 R CB 0.023 30.303 30.300 -0.033 0.000 0.964 390 R HN 0.200 nan 8.270 nan 0.000 0.489 391 M N 0.586 120.184 119.600 -0.003 0.000 2.242 391 M HA 0.085 4.565 4.480 0.000 0.000 0.344 391 M C 1.451 177.745 176.300 -0.010 0.000 1.140 391 M CA 0.303 55.604 55.300 0.002 0.000 1.160 391 M CB 1.066 33.650 32.600 -0.025 0.000 1.491 391 M HN -0.120 nan 8.290 nan 0.000 0.459 392 S N 0.715 116.423 115.700 0.013 0.000 2.383 392 S HA -0.126 4.344 4.470 0.000 0.000 0.229 392 S C 0.415 174.941 174.600 -0.123 0.000 1.030 392 S CA 1.451 59.663 58.200 0.020 0.000 1.002 392 S CB -0.234 63.042 63.200 0.126 0.000 0.829 392 S HN 0.813 nan 8.310 nan 0.000 0.467 393 H N -1.338 117.519 119.070 -0.355 0.000 3.140 393 H HA 0.439 4.995 4.556 0.000 0.000 0.336 393 H C -1.416 173.725 175.328 -0.313 0.000 1.142 393 H CA -0.720 55.010 56.048 -0.530 0.000 1.308 393 H CB 1.273 30.227 29.762 -1.347 0.000 1.970 393 H HN -0.032 nan 8.280 nan 0.000 0.521 394 V N 4.149 123.614 119.914 -0.748 0.000 2.326 394 V HA 0.561 4.681 4.120 0.000 0.000 0.281 394 V C -0.274 175.464 176.094 -0.594 0.000 1.015 394 V CA 0.017 62.019 62.300 -0.496 0.000 0.823 394 V CB 0.822 32.436 31.823 -0.348 0.000 1.009 394 V HN 0.843 nan 8.190 nan 0.000 0.436 395 S N 4.106 119.598 115.700 -0.346 0.000 2.584 395 S HA 0.230 4.700 4.470 0.000 0.000 0.270 395 S C 1.365 176.097 174.600 0.219 0.000 1.346 395 S CA 0.401 58.669 58.200 0.113 0.000 1.018 395 S CB 1.045 64.663 63.200 0.697 0.000 0.899 395 S HN 1.321 nan 8.310 nan 0.000 0.542 396 T N 0.862 115.586 114.554 0.285 0.000 3.122 396 T HA 0.357 4.707 4.350 0.000 0.000 0.250 396 T C 0.619 175.478 174.700 0.265 0.000 1.067 396 T CA -0.024 62.231 62.100 0.258 0.000 0.966 396 T CB -0.138 68.823 68.868 0.155 0.000 1.002 396 T HN 0.609 nan 8.240 nan 0.000 0.542 397 G N -0.422 108.579 108.800 0.335 0.000 2.356 397 G HA2 0.592 4.552 3.960 0.000 0.000 0.322 397 G HA3 0.592 4.552 3.960 0.000 0.000 0.322 397 G C 0.467 175.441 174.900 0.123 0.000 1.125 397 G CA -0.375 44.865 45.100 0.234 0.000 0.885 397 G HN 0.305 nan 8.290 nan 0.000 0.467 398 G N 1.149 109.975 108.800 0.043 0.000 2.964 398 G HA2 0.359 4.319 3.960 0.000 0.000 0.191 398 G HA3 0.359 4.319 3.960 0.000 0.000 0.191 398 G C 1.361 176.237 174.900 -0.039 0.000 1.978 398 G CA 0.421 45.523 45.100 0.002 0.000 0.861 398 G HN 1.029 nan 8.290 nan 0.000 0.584 399 G N 0.642 109.406 108.800 -0.060 0.000 3.302 399 G HA2 0.357 4.317 3.960 0.000 0.000 0.220 399 G HA3 0.357 4.317 3.960 0.000 0.000 0.220 399 G C 1.070 175.807 174.900 -0.270 0.000 1.297 399 G CA 1.185 46.225 45.100 -0.101 0.000 1.213 399 G HN 0.670 nan 8.290 nan 0.000 0.508 400 A N 0.570 123.190 122.820 -0.334 0.000 1.864 400 A HA 0.176 4.496 4.320 0.000 0.000 0.213 400 A C 2.588 179.921 177.584 -0.419 0.000 1.266 400 A CA 1.486 53.153 52.037 -0.617 0.000 0.612 400 A CB -0.616 18.054 19.000 -0.550 0.000 0.940 400 A HN 0.287 nan 8.150 nan 0.000 0.463 401 S N 0.559 116.083 115.700 -0.294 0.000 2.423 401 S HA -0.174 4.296 4.470 0.000 0.000 0.238 401 S C 1.781 176.315 174.600 -0.110 0.000 1.028 401 S CA 1.541 59.581 58.200 -0.265 0.000 1.000 401 S CB -0.566 62.568 63.200 -0.110 0.000 0.797 401 S HN 0.433 nan 8.310 nan 0.000 0.487 402 L N 0.685 121.856 121.223 -0.086 0.000 2.005 402 L HA -0.106 4.234 4.340 0.000 0.000 0.207 402 L C 2.766 179.610 176.870 -0.042 0.000 1.072 402 L CA 1.653 56.476 54.840 -0.028 0.000 0.744 402 L CB -0.576 41.478 42.059 -0.008 0.000 0.895 402 L HN 0.346 nan 8.230 nan 0.000 0.433 403 E N 0.277 120.416 120.200 -0.101 0.000 2.152 403 E HA -0.238 4.112 4.350 0.000 0.000 0.192 403 E C 2.102 178.668 176.600 -0.057 0.000 0.983 403 E CA 0.560 56.924 56.400 -0.061 0.000 0.818 403 E CB 0.049 29.721 29.700 -0.047 0.000 0.758 403 E HN 0.235 nan 8.360 nan 0.000 0.467 404 L N 0.491 121.643 121.223 -0.119 0.000 2.042 404 L HA -0.149 4.191 4.340 0.000 0.000 0.210 404 L C 1.892 178.755 176.870 -0.011 0.000 1.076 404 L CA 1.461 56.250 54.840 -0.085 0.000 0.749 404 L CB -0.705 41.258 42.059 -0.160 0.000 0.893 404 L HN 0.230 nan 8.230 nan 0.000 0.432 405 L N 0.250 121.474 121.223 0.003 0.000 2.283 405 L HA -0.275 4.065 4.340 0.000 0.000 0.217 405 L C 2.583 179.479 176.870 0.043 0.000 1.104 405 L CA 2.032 56.899 54.840 0.046 0.000 0.772 405 L CB -0.934 41.159 42.059 0.057 0.000 0.899 405 L HN 0.613 nan 8.230 nan 0.000 0.439 406 E N -1.141 119.077 120.200 0.031 0.000 2.051 406 E HA -0.133 4.217 4.350 0.000 0.000 0.192 406 E C 1.719 178.340 176.600 0.034 0.000 0.991 406 E CA 1.578 57.998 56.400 0.034 0.000 0.799 406 E CB -0.102 29.616 29.700 0.031 0.000 0.748 406 E HN 0.442 nan 8.360 nan 0.000 0.449 407 G N 0.151 108.971 108.800 0.034 0.000 2.480 407 G HA2 -0.223 3.737 3.960 0.000 0.000 0.193 407 G HA3 -0.223 3.737 3.960 0.000 0.000 0.193 407 G C -0.386 174.534 174.900 0.033 0.000 1.004 407 G CA -0.098 45.024 45.100 0.037 0.000 0.696 407 G HN 0.356 nan 8.290 nan 0.000 0.478 408 K N 2.276 122.692 120.400 0.027 0.000 2.440 408 K HA 0.481 4.801 4.320 0.000 0.000 0.270 408 K C 0.552 177.168 176.600 0.026 0.000 0.980 408 K CA 0.531 56.833 56.287 0.024 0.000 0.953 408 K CB -0.266 32.247 32.500 0.021 0.000 0.925 408 K HN 0.480 nan 8.250 nan 0.000 0.497 409 T N -0.077 114.493 114.554 0.026 0.000 2.910 409 T HA 0.340 4.690 4.350 0.000 0.000 0.293 409 T C 0.256 174.970 174.700 0.022 0.000 1.015 409 T CA -1.060 61.058 62.100 0.031 0.000 1.094 409 T CB 0.322 69.210 68.868 0.032 0.000 0.968 409 T HN 0.428 nan 8.240 nan 0.000 0.521 410 L N 4.597 125.835 121.223 0.026 0.000 2.369 410 L HA 0.230 4.570 4.340 0.000 0.000 0.279 410 L C -0.897 175.980 176.870 0.011 0.000 1.108 410 L CA -1.950 52.896 54.840 0.010 0.000 0.852 410 L CB 0.471 42.529 42.059 -0.001 0.000 1.169 410 L HN 0.525 nan 8.230 nan 0.000 0.452 411 P HA -0.195 nan 4.420 nan 0.000 0.216 411 P C 1.413 178.711 177.300 -0.003 0.000 1.150 411 P CA 1.644 64.735 63.100 -0.014 0.000 0.843 411 P CB 0.249 31.925 31.700 -0.039 0.000 0.787 412 G N -0.108 108.692 108.800 0.001 0.000 2.432 412 G HA2 -0.159 3.801 3.960 0.000 0.000 0.219 412 G HA3 -0.159 3.801 3.960 0.000 0.000 0.219 412 G C 1.687 176.630 174.900 0.071 0.000 1.135 412 G CA 0.617 45.738 45.100 0.036 0.000 0.767 412 G HN 0.209 nan 8.290 nan 0.000 0.550 413 V N 0.846 120.800 119.914 0.067 0.000 2.302 413 V HA -0.120 4.000 4.120 0.000 0.000 0.243 413 V C 3.098 179.233 176.094 0.069 0.000 1.036 413 V CA 2.195 64.551 62.300 0.093 0.000 1.020 413 V CB -0.993 30.897 31.823 0.111 0.000 0.657 413 V HN 0.365 nan 8.190 nan 0.000 0.453 414 T N 0.112 114.694 114.554 0.047 0.000 2.653 414 T HA -0.264 4.086 4.350 0.000 0.000 0.268 414 T C 1.924 176.638 174.700 0.024 0.000 1.035 414 T CA 1.893 64.013 62.100 0.032 0.000 1.154 414 T CB -0.569 68.309 68.868 0.017 0.000 0.862 414 T HN 0.260 nan 8.240 nan 0.000 0.441 415 V N 1.162 121.085 119.914 0.014 0.000 2.688 415 V HA 0.009 4.129 4.120 0.000 0.000 0.256 415 V C 0.906 177.005 176.094 0.009 0.000 1.084 415 V CA 0.959 63.255 62.300 -0.007 0.000 1.103 415 V CB -0.737 31.064 31.823 -0.037 0.000 0.688 415 V HN 0.377 nan 8.190 nan 0.000 0.480 416 L N 0.919 122.171 121.223 0.048 0.000 2.439 416 L HA 0.214 4.554 4.340 0.000 0.000 0.269 416 L C 0.145 177.044 176.870 0.048 0.000 1.179 416 L CA -0.448 54.435 54.840 0.071 0.000 0.828 416 L CB -0.057 42.063 42.059 0.101 0.000 1.106 416 L HN 0.131 nan 8.230 nan 0.000 0.467 417 D N 2.320 122.749 120.400 0.048 0.000 2.356 417 D HA 0.001 4.641 4.640 0.000 0.000 0.272 417 D C -0.092 176.230 176.300 0.037 0.000 1.337 417 D CA 0.024 54.044 54.000 0.034 0.000 0.970 417 D CB 0.237 41.057 40.800 0.034 0.000 1.092 417 D HN 0.377 nan 8.370 nan 0.000 0.516 418 D N 1.846 122.265 120.400 0.032 0.000 2.455 418 D HA 0.112 4.752 4.640 0.000 0.000 0.234 418 D C 0.052 176.369 176.300 0.029 0.000 1.224 418 D CA -0.331 53.690 54.000 0.034 0.000 0.999 418 D CB 0.367 41.186 40.800 0.031 0.000 1.072 418 D HN -0.024 nan 8.370 nan 0.000 0.514 419 K N 0.000 120.419 120.400 0.031 0.000 2.780 419 K HA 0.000 4.320 4.320 0.000 0.000 0.191 419 K CA 0.000 56.303 56.287 0.027 0.000 0.838 419 K CB 0.000 32.515 32.500 0.025 0.000 1.064 419 K HN 0.000 nan 8.250 nan 0.000 0.543