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 16pk_1_A 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 0.000 176.614 176.600 0.023 0.000 1.382 5 E CA 0.000 56.409 56.400 0.015 0.000 0.976 5 E CB 0.000 29.710 29.700 0.017 0.000 0.812 6 K N 2.402 122.821 120.400 0.031 0.000 2.218 6 K HA 0.230 4.544 4.320 -0.010 0.000 0.276 6 K C -0.021 176.600 176.600 0.034 0.000 1.022 6 K CA -0.285 56.025 56.287 0.039 0.000 0.946 6 K CB 1.507 34.039 32.500 0.054 0.000 1.000 6 K HN 0.013 nan 8.250 nan 0.000 0.468 7 K N 1.497 121.917 120.400 0.033 0.000 2.382 7 K HA 0.003 4.317 4.320 -0.010 0.000 0.275 7 K C 0.060 176.674 176.600 0.022 0.000 1.009 7 K CA 0.082 56.384 56.287 0.026 0.000 0.970 7 K CB 0.546 33.061 32.500 0.025 0.000 0.934 7 K HN 0.769 nan 8.250 nan 0.000 0.479 8 S N 3.234 118.943 115.700 0.016 0.000 2.726 8 S HA 0.227 4.691 4.470 -0.010 0.000 0.308 8 S C 1.217 175.795 174.600 -0.036 0.000 1.115 8 S CA -0.964 57.236 58.200 0.000 0.000 0.965 8 S CB 0.979 64.201 63.200 0.037 0.000 1.145 8 S HN 0.784 nan 8.310 nan 0.000 0.532 9 I N 1.225 121.728 120.570 -0.112 0.000 2.315 9 I HA -0.245 3.919 4.170 -0.010 0.000 0.251 9 I C 1.868 177.930 176.117 -0.090 0.000 1.125 9 I CA 1.655 62.857 61.300 -0.164 0.000 1.392 9 I CB -0.486 37.298 38.000 -0.360 0.000 1.065 9 I HN 0.796 nan 8.210 nan 0.000 0.424 10 N N 0.186 118.872 118.700 -0.024 0.000 2.443 10 N HA -0.191 4.543 4.740 -0.010 0.000 0.184 10 N C 0.870 176.398 175.510 0.029 0.000 1.037 10 N CA 0.820 53.900 53.050 0.051 0.000 0.896 10 N CB 0.095 38.659 38.487 0.128 0.000 0.959 10 N HN 0.393 nan 8.380 nan 0.000 0.442 11 E N -0.448 119.760 120.200 0.014 0.000 2.481 11 E HA 0.144 4.488 4.350 -0.010 0.000 0.198 11 E C -0.531 176.072 176.600 0.005 0.000 1.027 11 E CA -0.088 56.320 56.400 0.013 0.000 0.900 11 E CB 0.415 30.125 29.700 0.016 0.000 0.993 11 E HN 0.232 nan 8.360 nan 0.000 0.482 12 C N 1.542 120.838 119.300 -0.005 0.000 2.364 12 C HA 0.342 4.796 4.460 -0.010 0.000 0.356 12 C C -0.005 174.983 174.990 -0.003 0.000 1.201 12 C CA -1.198 57.815 59.018 -0.007 0.000 2.227 12 C CB 0.616 28.343 27.740 -0.022 0.000 2.387 12 C HN 0.242 nan 8.230 nan 0.000 0.546 13 D N 1.988 122.388 120.400 0.001 0.000 2.316 13 D HA 0.311 4.945 4.640 -0.010 0.000 0.245 13 D C 0.484 176.785 176.300 0.000 0.000 1.171 13 D CA 0.132 54.134 54.000 0.003 0.000 0.856 13 D CB 0.946 41.749 40.800 0.006 0.000 1.090 13 D HN 0.461 nan 8.370 nan 0.000 0.476 14 L N 1.503 122.725 121.223 -0.001 0.000 2.840 14 L HA 0.154 4.488 4.340 -0.010 0.000 0.249 14 L C 1.132 178.003 176.870 0.002 0.000 1.119 14 L CA -0.220 54.618 54.840 -0.004 0.000 0.930 14 L CB 0.273 42.324 42.059 -0.012 0.000 1.295 14 L HN 0.105 nan 8.230 nan 0.000 0.534 15 K N 1.575 121.977 120.400 0.005 0.000 2.436 15 K HA 0.205 4.519 4.320 -0.010 0.000 0.282 15 K C 1.121 177.725 176.600 0.007 0.000 1.044 15 K CA 1.005 57.295 56.287 0.007 0.000 1.028 15 K CB 0.319 32.824 32.500 0.008 0.000 0.919 15 K HN 0.230 nan 8.250 nan 0.000 0.474 16 G N 3.189 111.994 108.800 0.008 0.000 2.179 16 G HA2 -0.222 3.732 3.960 -0.010 0.000 0.260 16 G HA3 -0.222 3.732 3.960 -0.010 0.000 0.260 16 G C -0.248 174.658 174.900 0.010 0.000 0.977 16 G CA 0.097 45.202 45.100 0.009 0.000 0.641 16 G HN 0.536 nan 8.290 nan 0.000 0.533 17 K N 0.403 120.809 120.400 0.009 0.000 2.118 17 K HA 0.442 4.756 4.320 -0.010 0.000 0.267 17 K C 0.126 176.734 176.600 0.014 0.000 0.991 17 K CA -0.649 55.645 56.287 0.012 0.000 0.916 17 K CB 1.580 34.086 32.500 0.010 0.000 1.041 17 K HN 0.256 nan 8.250 nan 0.000 0.455 18 K N 2.153 122.565 120.400 0.021 0.000 2.264 18 K HA 0.208 4.522 4.320 -0.010 0.000 0.277 18 K C -0.875 175.742 176.600 0.030 0.000 1.067 18 K CA -0.434 55.869 56.287 0.026 0.000 0.900 18 K CB 0.645 33.167 32.500 0.036 0.000 1.124 18 K HN 0.216 nan 8.250 nan 0.000 0.469 19 V N 6.478 126.402 119.914 0.016 0.000 2.383 19 V HA 0.244 4.358 4.120 -0.010 0.000 0.275 19 V C 0.090 176.188 176.094 0.006 0.000 1.036 19 V CA -0.837 61.465 62.300 0.004 0.000 0.889 19 V CB 1.045 32.852 31.823 -0.026 0.000 0.985 19 V HN 0.675 nan 8.190 nan 0.000 0.459 20 L N 6.587 127.828 121.223 0.030 0.000 2.278 20 L HA 0.502 4.836 4.340 -0.010 0.000 0.287 20 L C -0.382 176.442 176.870 -0.077 0.000 1.072 20 L CA 0.109 54.979 54.840 0.050 0.000 0.819 20 L CB 0.612 42.773 42.059 0.171 0.000 1.176 20 L HN 0.512 nan 8.230 nan 0.000 0.435 21 I N 4.230 124.738 120.570 -0.103 0.000 2.418 21 I HA 0.354 4.518 4.170 -0.010 0.000 0.287 21 I C -0.021 175.986 176.117 -0.184 0.000 1.008 21 I CA -0.753 60.420 61.300 -0.212 0.000 1.104 21 I CB 1.673 39.569 38.000 -0.173 0.000 1.264 21 I HN 0.464 nan 8.210 nan 0.000 0.438 22 R N 6.513 126.880 120.500 -0.221 0.000 2.220 22 R HA 0.361 4.695 4.340 -0.010 0.000 0.340 22 R C -0.746 175.463 176.300 -0.152 0.000 1.076 22 R CA -0.261 55.781 56.100 -0.097 0.000 0.920 22 R CB 0.521 30.846 30.300 0.043 0.000 1.062 22 R HN 0.572 nan 8.270 nan 0.000 0.469 23 V N 0.310 120.071 119.914 -0.254 0.000 3.096 23 V HA 0.484 4.598 4.120 -0.010 0.000 0.319 23 V C -0.070 175.847 176.094 -0.296 0.000 1.082 23 V CA -1.068 61.008 62.300 -0.373 0.000 1.022 23 V CB 2.015 33.333 31.823 -0.842 0.000 1.103 23 V HN 0.512 nan 8.190 nan 0.000 0.455 24 D N 0.915 121.206 120.400 -0.181 0.000 2.473 24 D HA 0.173 4.808 4.640 -0.010 0.000 0.226 24 D C -0.789 175.596 176.300 0.141 0.000 1.089 24 D CA -0.407 53.576 54.000 -0.029 0.000 0.883 24 D CB 0.506 41.349 40.800 0.072 0.000 1.029 24 D HN -0.052 nan 8.370 nan 0.000 0.517 25 F N 2.299 122.202 119.950 -0.078 0.000 2.772 25 F HA 0.177 4.699 4.527 -0.009 0.000 0.302 25 F C 0.740 176.471 175.800 -0.115 0.000 1.136 25 F CA -1.561 56.399 58.000 -0.067 0.000 1.322 25 F CB -0.115 38.859 39.000 -0.043 0.000 0.967 25 F HN -0.147 nan 8.300 nan 0.000 0.513 26 N N 2.066 120.760 118.700 -0.011 0.000 2.971 26 N HA 0.093 4.827 4.740 -0.010 0.000 0.294 26 N C -0.312 175.198 175.510 -0.001 0.000 1.210 26 N CA 0.132 53.117 53.050 -0.107 0.000 1.157 26 N CB -0.113 38.222 38.487 -0.252 0.000 1.450 26 N HN 0.058 nan 8.380 nan 0.000 0.527 27 V N 0.379 120.303 119.914 0.016 0.000 2.785 27 V HA 0.692 4.806 4.120 -0.010 0.000 0.300 27 V C -2.092 174.011 176.094 0.015 0.000 1.062 27 V CA -1.970 60.342 62.300 0.020 0.000 1.029 27 V CB 1.100 32.920 31.823 -0.005 0.000 1.024 27 V HN 0.298 nan 8.190 nan 0.000 0.477 28 P HA 0.180 nan 4.420 nan 0.000 0.281 28 P C -0.380 176.926 177.300 0.011 0.000 1.252 28 P CA -0.087 63.026 63.100 0.022 0.000 0.778 28 P CB 0.671 32.389 31.700 0.029 0.000 0.895 29 V N -0.734 119.185 119.914 0.009 0.000 2.735 29 V HA 0.452 4.566 4.120 -0.010 0.000 0.310 29 V C -0.722 175.375 176.094 0.005 0.000 1.061 29 V CA -0.916 61.385 62.300 0.001 0.000 0.913 29 V CB 0.781 32.601 31.823 -0.006 0.000 1.005 29 V HN -0.104 nan 8.190 nan 0.000 0.428 30 K N 3.132 123.534 120.400 0.003 0.000 2.541 30 K HA 0.213 4.528 4.320 -0.010 0.000 0.250 30 K C -0.244 176.358 176.600 0.004 0.000 0.950 30 K CA -0.131 56.159 56.287 0.005 0.000 0.805 30 K CB 0.855 33.358 32.500 0.006 0.000 1.166 30 K HN 0.201 nan 8.250 nan 0.000 0.430 31 N N 4.566 123.270 118.700 0.006 0.000 2.721 31 N HA -0.132 4.602 4.740 -0.010 0.000 0.249 31 N C 0.389 175.903 175.510 0.006 0.000 1.072 31 N CA -0.198 52.856 53.050 0.007 0.000 0.710 31 N CB -0.390 38.100 38.487 0.006 0.000 0.993 31 N HN 0.286 nan 8.380 nan 0.000 0.547 32 G N -0.711 108.092 108.800 0.004 0.000 2.179 32 G HA2 -0.325 3.629 3.960 -0.010 0.000 0.260 32 G HA3 -0.325 3.629 3.960 -0.010 0.000 0.260 32 G C -0.551 174.343 174.900 -0.011 0.000 0.977 32 G CA -0.173 44.928 45.100 0.001 0.000 0.641 32 G HN -0.013 nan 8.290 nan 0.000 0.533 33 K N 0.150 120.544 120.400 -0.011 0.000 2.221 33 K HA 0.348 4.662 4.320 -0.010 0.000 0.258 33 K C 0.242 176.831 176.600 -0.019 0.000 0.944 33 K CA -0.974 55.303 56.287 -0.018 0.000 0.823 33 K CB 1.226 33.718 32.500 -0.013 0.000 1.113 33 K HN -0.210 nan 8.250 nan 0.000 0.431 34 I N 3.444 123.997 120.570 -0.029 0.000 2.533 34 I HA -0.015 4.149 4.170 -0.010 0.000 0.284 34 I C 1.507 177.616 176.117 -0.013 0.000 1.109 34 I CA -0.259 61.025 61.300 -0.027 0.000 1.412 34 I CB 0.625 38.597 38.000 -0.047 0.000 1.396 34 I HN 0.122 nan 8.210 nan 0.000 0.543 35 T N 2.011 116.564 114.554 -0.001 0.000 3.086 35 T HA 0.122 4.467 4.350 -0.010 0.000 0.250 35 T C 0.627 175.338 174.700 0.018 0.000 1.074 35 T CA -0.547 61.557 62.100 0.007 0.000 0.988 35 T CB 0.016 68.890 68.868 0.010 0.000 0.988 35 T HN 0.276 nan 8.240 nan 0.000 0.530 36 N N 1.034 119.748 118.700 0.023 0.000 2.752 36 N HA 0.108 4.842 4.740 -0.010 0.000 0.268 36 N C -1.243 174.298 175.510 0.052 0.000 1.190 36 N CA -0.308 52.770 53.050 0.048 0.000 0.897 36 N CB 1.349 39.870 38.487 0.058 0.000 1.515 36 N HN 0.140 nan 8.380 nan 0.000 0.567 37 D N 2.710 123.138 120.400 0.046 0.000 2.325 37 D HA -0.068 4.566 4.640 -0.010 0.000 0.225 37 D C 1.141 177.473 176.300 0.052 0.000 1.096 37 D CA -0.147 53.859 54.000 0.011 0.000 0.844 37 D CB -0.247 40.530 40.800 -0.039 0.000 0.925 37 D HN 0.556 nan 8.370 nan 0.000 0.513 38 Y N 1.955 122.251 120.300 -0.006 0.000 2.102 38 Y HA -0.275 4.269 4.550 -0.010 0.000 0.280 38 Y C 2.097 178.012 175.900 0.026 0.000 1.178 38 Y CA 2.121 60.227 58.100 0.010 0.000 1.146 38 Y CB 0.036 38.507 38.460 0.018 0.000 0.968 38 Y HN -0.100 nan 8.280 nan 0.000 0.504 39 R N 0.023 120.634 120.500 0.184 0.000 2.120 39 R HA -0.172 4.162 4.340 -0.010 0.000 0.234 39 R C 2.841 179.202 176.300 0.103 0.000 1.123 39 R CA 0.668 56.856 56.100 0.146 0.000 0.975 39 R CB -0.210 30.203 30.300 0.190 0.000 0.866 39 R HN 0.459 nan 8.270 nan 0.000 0.446 40 I N 0.067 120.637 120.570 -0.000 0.000 2.252 40 I HA -0.236 3.928 4.170 -0.010 0.000 0.245 40 I C 2.610 178.704 176.117 -0.038 0.000 1.102 40 I CA 0.932 62.170 61.300 -0.103 0.000 1.385 40 I CB -0.141 37.662 38.000 -0.329 0.000 1.064 40 I HN -0.075 nan 8.210 nan 0.000 0.414 41 R N 1.277 121.718 120.500 -0.097 0.000 2.081 41 R HA -0.107 4.227 4.340 -0.010 0.000 0.235 41 R C 1.828 178.053 176.300 -0.124 0.000 1.131 41 R CA 1.049 57.076 56.100 -0.121 0.000 0.960 41 R CB -0.180 30.013 30.300 -0.177 0.000 0.856 41 R HN 0.541 nan 8.270 nan 0.000 0.436 42 S N 0.883 116.473 115.700 -0.184 0.000 2.447 42 S HA -0.091 4.373 4.470 -0.010 0.000 0.233 42 S C 1.704 176.313 174.600 0.014 0.000 1.006 42 S CA 1.505 59.627 58.200 -0.130 0.000 0.957 42 S CB 0.199 63.307 63.200 -0.153 0.000 0.773 42 S HN 0.118 nan 8.310 nan 0.000 0.507 43 A N 1.868 124.738 122.820 0.084 0.000 2.119 43 A HA 0.215 4.529 4.320 -0.010 0.000 0.216 43 A C 2.032 179.686 177.584 0.116 0.000 1.152 43 A CA 0.229 52.348 52.037 0.137 0.000 0.708 43 A CB -0.679 18.494 19.000 0.289 0.000 0.805 43 A HN 0.345 nan 8.150 nan 0.000 0.460 44 L N -0.357 120.918 121.223 0.086 0.000 2.013 44 L HA -0.182 4.152 4.340 -0.010 0.000 0.212 44 L C -0.376 176.547 176.870 0.089 0.000 1.073 44 L CA 1.813 56.697 54.840 0.073 0.000 0.753 44 L CB -1.883 40.197 42.059 0.034 0.000 0.890 44 L HN 0.216 nan 8.230 nan 0.000 0.432 45 P HA -0.144 nan 4.420 nan 0.000 0.215 45 P C 1.665 179.136 177.300 0.285 0.000 1.153 45 P CA 1.493 64.704 63.100 0.185 0.000 0.853 45 P CB -0.064 31.737 31.700 0.168 0.000 0.788 46 T N -0.544 114.135 114.554 0.209 0.000 2.708 46 T HA -0.105 4.239 4.350 -0.010 0.000 0.266 46 T C 1.599 176.283 174.700 -0.027 0.000 1.037 46 T CA 1.113 63.202 62.100 -0.020 0.000 1.146 46 T CB -0.792 68.028 68.868 -0.081 0.000 0.865 46 T HN -0.060 nan 8.240 nan 0.000 0.435 47 L N 1.370 122.608 121.223 0.024 0.000 2.046 47 L HA 0.024 4.358 4.340 -0.010 0.000 0.208 47 L C 2.463 179.354 176.870 0.034 0.000 1.077 47 L CA 1.552 56.406 54.840 0.024 0.000 0.747 47 L CB -0.735 41.359 42.059 0.059 0.000 0.896 47 L HN 0.125 nan 8.230 nan 0.000 0.432 48 K N 0.242 120.677 120.400 0.059 0.000 2.103 48 K HA -0.259 4.055 4.320 -0.010 0.000 0.207 48 K C 2.239 178.876 176.600 0.061 0.000 1.048 48 K CA 1.509 57.832 56.287 0.060 0.000 0.930 48 K CB 0.047 32.590 32.500 0.071 0.000 0.716 48 K HN 0.074 nan 8.250 nan 0.000 0.444 49 K N 0.884 121.333 120.400 0.082 0.000 2.026 49 K HA -0.090 4.224 4.320 -0.010 0.000 0.208 49 K C 1.964 178.572 176.600 0.014 0.000 1.048 49 K CA 1.573 57.902 56.287 0.070 0.000 0.929 49 K CB -0.476 32.058 32.500 0.058 0.000 0.713 49 K HN -0.000 nan 8.250 nan 0.000 0.439 50 V N 1.220 121.124 119.914 -0.015 0.000 2.261 50 V HA -0.250 3.864 4.120 -0.010 0.000 0.246 50 V C 2.376 178.470 176.094 0.001 0.000 1.047 50 V CA 2.011 64.299 62.300 -0.019 0.000 1.015 50 V CB -0.491 31.314 31.823 -0.031 0.000 0.642 50 V HN 0.286 nan 8.190 nan 0.000 0.446 51 L N -0.408 120.821 121.223 0.011 0.000 2.042 51 L HA -0.191 4.143 4.340 -0.010 0.000 0.210 51 L C 2.636 179.517 176.870 0.018 0.000 1.076 51 L CA 2.024 56.873 54.840 0.016 0.000 0.749 51 L CB -1.098 40.974 42.059 0.021 0.000 0.893 51 L HN 0.326 nan 8.230 nan 0.000 0.432 52 T N -0.909 113.659 114.554 0.024 0.000 2.788 52 T HA -0.139 4.205 4.350 -0.010 0.000 0.268 52 T C 1.622 176.335 174.700 0.021 0.000 1.044 52 T CA 1.111 63.226 62.100 0.025 0.000 1.139 52 T CB -0.111 68.779 68.868 0.036 0.000 0.867 52 T HN 0.276 nan 8.240 nan 0.000 0.454 53 E N 0.149 120.360 120.200 0.018 0.000 2.502 53 E HA 0.161 4.506 4.350 -0.010 0.000 0.194 53 E C 1.504 178.110 176.600 0.010 0.000 1.062 53 E CA 0.386 56.795 56.400 0.014 0.000 0.867 53 E CB -0.052 29.654 29.700 0.010 0.000 0.888 53 E HN 0.594 nan 8.360 nan 0.000 0.510 54 G N 0.750 109.556 108.800 0.010 0.000 2.130 54 G HA2 -0.193 3.761 3.960 -0.010 0.000 0.216 54 G HA3 -0.193 3.761 3.960 -0.010 0.000 0.216 54 G C 0.520 175.425 174.900 0.007 0.000 0.999 54 G CA 0.007 45.113 45.100 0.009 0.000 0.686 54 G HN 0.520 nan 8.290 nan 0.000 0.515 55 G N -0.596 108.208 108.800 0.005 0.000 2.613 55 G HA2 0.894 4.848 3.960 -0.010 0.000 0.303 55 G HA3 0.894 4.848 3.960 -0.010 0.000 0.303 55 G C 0.203 175.106 174.900 0.006 0.000 1.312 55 G CA 0.488 45.591 45.100 0.004 0.000 1.036 55 G HN 1.589 nan 8.290 nan 0.000 0.513 56 S N -2.480 113.224 115.700 0.007 0.000 2.599 56 S HA 0.638 5.102 4.470 -0.010 0.000 0.294 56 S C -0.906 173.699 174.600 0.008 0.000 1.094 56 S CA -0.785 57.420 58.200 0.009 0.000 0.931 56 S CB 1.509 64.714 63.200 0.009 0.000 1.093 56 S HN 0.736 nan 8.310 nan 0.000 0.488 57 C N 1.825 121.132 119.300 0.012 0.000 2.379 57 C HA 0.752 5.206 4.460 -0.010 0.000 0.323 57 C C -0.337 174.664 174.990 0.018 0.000 1.262 57 C CA -0.645 58.379 59.018 0.010 0.000 1.581 57 C CB 0.680 28.428 27.740 0.014 0.000 2.221 57 C HN 0.734 nan 8.230 nan 0.000 0.497 58 V N 5.052 124.977 119.914 0.018 0.000 2.304 58 V HA 0.341 4.455 4.120 -0.010 0.000 0.278 58 V C -0.121 175.988 176.094 0.026 0.000 1.018 58 V CA -0.133 62.184 62.300 0.028 0.000 0.814 58 V CB 0.725 32.580 31.823 0.052 0.000 1.021 58 V HN 0.707 nan 8.190 nan 0.000 0.440 59 L N 5.814 127.053 121.223 0.026 0.000 2.312 59 L HA 0.638 4.972 4.340 -0.010 0.000 0.281 59 L C -0.135 176.735 176.870 -0.001 0.000 1.070 59 L CA -0.135 54.696 54.840 -0.016 0.000 0.805 59 L CB 1.153 43.213 42.059 0.002 0.000 1.174 59 L HN 0.486 nan 8.230 nan 0.000 0.434 60 M N 2.832 122.405 119.600 -0.045 0.000 2.395 60 M HA 0.574 5.048 4.480 -0.010 0.000 0.307 60 M C -0.483 175.786 176.300 -0.052 0.000 1.091 60 M CA -0.167 55.134 55.300 0.002 0.000 0.919 60 M CB 2.278 34.911 32.600 0.054 0.000 1.662 60 M HN 0.628 nan 8.290 nan 0.000 0.440 61 S N 0.427 116.127 115.700 -0.000 0.000 2.636 61 S HA 0.565 5.029 4.470 -0.010 0.000 0.268 61 S C -1.977 172.671 174.600 0.081 0.000 1.159 61 S CA -0.857 57.342 58.200 -0.002 0.000 0.815 61 S CB 1.438 64.571 63.200 -0.113 0.000 1.130 61 S HN 0.892 nan 8.310 nan 0.000 0.471 62 H N 1.535 120.614 119.070 0.014 0.000 2.771 62 H HA 0.789 5.339 4.556 -0.010 0.000 0.367 62 H C -1.601 173.745 175.328 0.030 0.000 1.172 62 H CA -1.010 55.038 56.048 0.001 0.000 1.186 62 H CB 1.427 31.196 29.762 0.011 0.000 1.790 62 H HN 0.514 nan 8.280 nan 0.000 0.556 63 L N 1.645 122.889 121.223 0.035 0.000 2.470 63 L HA 0.438 4.773 4.340 -0.010 0.000 0.268 63 L C 0.612 177.549 176.870 0.112 0.000 0.964 63 L CA 1.219 56.056 54.840 -0.004 0.000 0.839 63 L CB 0.892 42.947 42.059 -0.007 0.000 1.276 63 L HN 1.195 nan 8.230 nan 0.000 0.403 64 G N 5.631 114.504 108.800 0.122 0.000 2.575 64 G HA2 -0.291 3.663 3.960 -0.010 0.000 0.267 64 G HA3 -0.291 3.663 3.960 -0.010 0.000 0.267 64 G C -0.097 174.905 174.900 0.170 0.000 1.264 64 G CA 0.037 45.216 45.100 0.131 0.000 0.935 64 G HN 0.749 nan 8.290 nan 0.000 0.568 65 R N 1.051 121.620 120.500 0.114 0.000 2.629 65 R HA 0.328 4.662 4.340 -0.010 0.000 0.277 65 R C -2.200 174.148 176.300 0.081 0.000 1.637 65 R CA -1.064 55.089 56.100 0.089 0.000 1.663 65 R CB 1.506 31.841 30.300 0.059 0.000 1.228 65 R HN 0.561 nan 8.270 nan 0.000 0.632 66 P HA 0.048 nan 4.420 nan 0.000 0.272 66 P C 0.271 177.611 177.300 0.067 0.000 1.230 66 P CA -0.319 62.850 63.100 0.114 0.000 0.788 66 P CB 1.320 33.186 31.700 0.277 0.000 0.949 67 K N 1.737 122.147 120.400 0.017 0.000 2.009 67 K HA 0.013 4.327 4.320 -0.010 0.000 0.210 67 K C 0.891 177.499 176.600 0.013 0.000 1.049 67 K CA 1.879 58.167 56.287 0.002 0.000 0.929 67 K CB -1.082 31.402 32.500 -0.027 0.000 0.714 67 K HN 0.976 nan 8.250 nan 0.000 0.440 68 G N -0.537 108.264 108.800 0.002 0.000 2.690 68 G HA2 -0.142 3.812 3.960 -0.010 0.000 0.686 68 G HA3 -0.142 3.812 3.960 -0.010 0.000 0.686 68 G C -1.011 173.879 174.900 -0.017 0.000 1.277 68 G CA -0.243 44.866 45.100 0.016 0.000 0.799 68 G HN 0.436 nan 8.290 nan 0.000 0.613 69 I N 1.521 122.078 120.570 -0.021 0.000 2.769 69 I HA 0.583 4.747 4.170 -0.010 0.000 0.298 69 I C -2.462 173.710 176.117 0.092 0.000 1.128 69 I CA -2.923 58.377 61.300 -0.001 0.000 1.031 69 I CB 2.762 40.728 38.000 -0.057 0.000 1.235 69 I HN 0.365 nan 8.210 nan 0.000 0.423 70 P HA 0.268 nan 4.420 nan 0.000 0.271 70 P C 0.431 177.847 177.300 0.193 0.000 1.216 70 P CA -0.096 63.080 63.100 0.125 0.000 0.776 70 P CB 0.634 32.376 31.700 0.070 0.000 0.881 71 M N 2.293 122.017 119.600 0.207 0.000 2.144 71 M HA -0.261 4.213 4.480 -0.010 0.000 0.260 71 M C 1.896 178.264 176.300 0.114 0.000 1.067 71 M CA 2.291 57.692 55.300 0.168 0.000 1.095 71 M CB -0.728 31.864 32.600 -0.012 0.000 1.365 71 M HN 0.448 nan 8.290 nan 0.000 0.406 72 A N -0.113 122.752 122.820 0.074 0.000 1.978 72 A HA -0.224 4.090 4.320 -0.010 0.000 0.220 72 A C 1.932 179.553 177.584 0.061 0.000 1.170 72 A CA 1.621 53.688 52.037 0.051 0.000 0.636 72 A CB -0.632 18.389 19.000 0.034 0.000 0.810 72 A HN 0.616 nan 8.150 nan 0.000 0.448 73 Q N -0.847 119.000 119.800 0.078 0.000 2.435 73 Q HA 0.160 4.495 4.340 -0.010 0.000 0.207 73 Q C 2.205 178.256 176.000 0.085 0.000 0.956 73 Q CA 0.499 56.342 55.803 0.067 0.000 0.917 73 Q CB -0.261 28.508 28.738 0.053 0.000 0.997 73 Q HN 0.700 nan 8.270 nan 0.000 0.497 74 A N 1.167 124.070 122.820 0.139 0.000 1.883 74 A HA -0.173 4.141 4.320 -0.010 0.000 0.217 74 A C 2.235 179.883 177.584 0.106 0.000 1.186 74 A CA 1.765 53.907 52.037 0.174 0.000 0.624 74 A CB -1.301 17.872 19.000 0.288 0.000 0.822 74 A HN 0.479 nan 8.150 nan 0.000 0.444 75 G N -0.297 108.550 108.800 0.077 0.000 2.491 75 G HA2 -0.319 3.635 3.960 -0.010 0.000 0.218 75 G HA3 -0.319 3.635 3.960 -0.010 0.000 0.218 75 G C 1.648 176.573 174.900 0.042 0.000 1.180 75 G CA 1.609 46.740 45.100 0.052 0.000 0.774 75 G HN 0.495 nan 8.290 nan 0.000 0.562 76 K N 0.141 120.563 120.400 0.037 0.000 2.001 76 K HA -0.065 4.249 4.320 -0.010 0.000 0.214 76 K C 2.488 179.103 176.600 0.025 0.000 1.050 76 K CA 1.102 57.405 56.287 0.026 0.000 0.934 76 K CB -0.473 32.041 32.500 0.023 0.000 0.718 76 K HN 0.262 nan 8.250 nan 0.000 0.443 77 I N 0.976 121.565 120.570 0.031 0.000 2.151 77 I HA -0.332 3.833 4.170 -0.010 0.000 0.243 77 I C 2.040 178.171 176.117 0.024 0.000 1.080 77 I CA 1.692 63.007 61.300 0.025 0.000 1.339 77 I CB -1.016 37.002 38.000 0.030 0.000 1.039 77 I HN 0.233 nan 8.210 nan 0.000 0.409 78 R N 0.398 120.922 120.500 0.040 0.000 2.120 78 R HA -0.093 4.241 4.340 -0.010 0.000 0.234 78 R C 2.478 178.791 176.300 0.021 0.000 1.123 78 R CA 1.485 57.607 56.100 0.036 0.000 0.975 78 R CB -0.336 29.996 30.300 0.053 0.000 0.866 78 R HN 0.308 nan 8.270 nan 0.000 0.446 79 S N 0.047 115.758 115.700 0.020 0.000 2.382 79 S HA -0.100 4.364 4.470 -0.010 0.000 0.228 79 S C 1.742 176.346 174.600 0.006 0.000 1.027 79 S CA 1.661 59.868 58.200 0.013 0.000 0.991 79 S CB -0.135 63.072 63.200 0.013 0.000 0.823 79 S HN 0.380 nan 8.310 nan 0.000 0.469 80 T N 0.422 114.978 114.554 0.004 0.000 3.113 80 T HA 0.253 4.597 4.350 -0.010 0.000 0.263 80 T C 1.579 176.274 174.700 -0.009 0.000 1.143 80 T CA 0.843 62.942 62.100 -0.002 0.000 1.090 80 T CB -0.258 68.607 68.868 -0.004 0.000 0.922 80 T HN 0.617 nan 8.240 nan 0.000 0.521 81 G N 0.876 109.672 108.800 -0.007 0.000 2.176 81 G HA2 -0.142 3.813 3.960 -0.010 0.000 0.253 81 G HA3 -0.142 3.813 3.960 -0.010 0.000 0.253 81 G C 0.413 175.295 174.900 -0.029 0.000 0.979 81 G CA -0.256 44.836 45.100 -0.014 0.000 0.641 81 G HN 0.884 nan 8.290 nan 0.000 0.530 82 G N -1.053 107.729 108.800 -0.029 0.000 2.562 82 G HA2 0.613 4.567 3.960 -0.010 0.000 0.275 82 G HA3 0.613 4.567 3.960 -0.010 0.000 0.275 82 G C 0.127 175.007 174.900 -0.033 0.000 1.196 82 G CA 0.282 45.351 45.100 -0.052 0.000 0.908 82 G HN 1.432 nan 8.290 nan 0.000 0.524 83 V N 1.046 120.928 119.914 -0.055 0.000 2.350 83 V HA 0.506 4.620 4.120 -0.010 0.000 0.276 83 V C -2.253 173.859 176.094 0.030 0.000 1.028 83 V CA -2.209 60.106 62.300 0.025 0.000 0.860 83 V CB 1.519 33.382 31.823 0.067 0.000 0.990 83 V HN 0.501 nan 8.190 nan 0.000 0.453 84 P HA 0.252 nan 4.420 nan 0.000 0.260 84 P C 0.897 178.040 177.300 -0.261 0.000 1.185 84 P CA 1.635 64.678 63.100 -0.096 0.000 0.763 84 P CB 0.568 32.238 31.700 -0.050 0.000 0.776 85 G N 2.849 111.486 108.800 -0.271 0.000 2.162 85 G HA2 -0.313 3.641 3.960 -0.010 0.000 0.260 85 G HA3 -0.313 3.641 3.960 -0.010 0.000 0.260 85 G C 0.143 174.501 174.900 -0.903 0.000 0.976 85 G CA -0.495 44.352 45.100 -0.422 0.000 0.655 85 G HN 0.526 nan 8.290 nan 0.000 0.533 86 F N 1.548 120.997 119.950 -0.835 0.000 2.602 86 F HA 0.488 5.009 4.527 -0.010 0.000 0.367 86 F C 0.685 176.076 175.800 -0.681 0.000 1.126 86 F CA 0.704 58.121 58.000 -0.972 0.000 1.321 86 F CB 0.554 39.363 39.000 -0.319 0.000 1.094 86 F HN 0.255 nan 8.300 nan 0.000 0.594 87 Q N 4.951 123.871 119.800 -1.468 0.000 2.334 87 Q HA 0.044 4.378 4.340 -0.010 0.000 0.249 87 Q C 0.196 175.635 176.000 -0.935 0.000 0.909 87 Q CA -0.668 54.650 55.803 -0.808 0.000 0.823 87 Q CB 2.002 30.488 28.738 -0.420 0.000 1.353 87 Q HN 0.755 nan 8.270 nan 0.000 0.433 88 Q N 2.333 121.748 119.800 -0.641 0.000 2.133 88 Q HA -0.218 4.116 4.340 -0.010 0.000 0.208 88 Q C 1.063 176.982 176.000 -0.136 0.000 0.991 88 Q CA 2.075 57.721 55.803 -0.262 0.000 0.867 88 Q CB 0.228 29.005 28.738 0.066 0.000 0.911 88 Q HN 0.463 nan 8.270 nan 0.000 0.417 89 K N -1.252 119.086 120.400 -0.103 0.000 2.209 89 K HA -0.031 4.283 4.320 -0.010 0.000 0.204 89 K C 1.044 177.635 176.600 -0.014 0.000 1.048 89 K CA 0.997 57.262 56.287 -0.037 0.000 0.940 89 K CB 0.033 32.519 32.500 -0.023 0.000 0.729 89 K HN 0.234 nan 8.250 nan 0.000 0.451 90 A N 0.914 123.729 122.820 -0.007 0.000 2.535 90 A HA 0.071 4.385 4.320 -0.010 0.000 0.273 90 A C 0.309 177.951 177.584 0.096 0.000 1.267 90 A CA -0.306 51.779 52.037 0.081 0.000 0.940 90 A CB 0.311 19.424 19.000 0.189 0.000 1.101 90 A HN 0.090 nan 8.150 nan 0.000 0.521 91 T N -0.328 114.266 114.554 0.067 0.000 2.913 91 T HA 0.406 4.750 4.350 -0.010 0.000 0.297 91 T C 0.836 175.562 174.700 0.043 0.000 1.029 91 T CA -0.141 62.042 62.100 0.139 0.000 1.104 91 T CB 0.218 69.240 68.868 0.256 0.000 0.964 91 T HN 0.277 nan 8.240 nan 0.000 0.532 92 L N 3.914 125.179 121.223 0.070 0.000 2.592 92 L HA 0.243 4.577 4.340 -0.010 0.000 0.227 92 L C 2.517 179.169 176.870 -0.363 0.000 1.127 92 L CA 0.092 54.927 54.840 -0.008 0.000 0.884 92 L CB -0.225 41.953 42.059 0.197 0.000 1.065 92 L HN 0.751 nan 8.230 nan 0.000 0.457 93 K N 1.562 121.529 120.400 -0.723 0.000 2.074 93 K HA -0.174 4.140 4.320 -0.010 0.000 0.209 93 K C -0.545 175.742 176.600 -0.521 0.000 1.048 93 K CA 1.640 57.237 56.287 -1.150 0.000 0.926 93 K CB -0.610 31.465 32.500 -0.708 0.000 0.713 93 K HN 0.213 nan 8.250 nan 0.000 0.444 94 P HA -0.056 nan 4.420 nan 0.000 0.221 94 P C 1.673 178.862 177.300 -0.185 0.000 1.150 94 P CA 1.099 64.090 63.100 -0.181 0.000 0.800 94 P CB 0.018 31.650 31.700 -0.113 0.000 0.787 95 V N 0.912 120.704 119.914 -0.204 0.000 2.427 95 V HA -0.180 3.934 4.120 -0.010 0.000 0.248 95 V C 2.726 178.687 176.094 -0.222 0.000 1.051 95 V CA 0.224 62.385 62.300 -0.232 0.000 1.048 95 V CB -0.979 30.717 31.823 -0.213 0.000 0.666 95 V HN -0.039 nan 8.190 nan 0.000 0.456 96 A N 0.106 122.823 122.820 -0.172 0.000 1.883 96 A HA -0.305 4.009 4.320 -0.010 0.000 0.217 96 A C 2.340 179.877 177.584 -0.079 0.000 1.186 96 A CA 2.411 54.407 52.037 -0.069 0.000 0.624 96 A CB -0.512 18.468 19.000 -0.034 0.000 0.822 96 A HN 0.537 nan 8.150 nan 0.000 0.444 97 K N -0.980 119.352 120.400 -0.114 0.000 2.026 97 K HA -0.216 4.098 4.320 -0.010 0.000 0.208 97 K C 2.316 178.867 176.600 -0.082 0.000 1.048 97 K CA 1.640 57.878 56.287 -0.081 0.000 0.929 97 K CB -0.150 32.299 32.500 -0.085 0.000 0.713 97 K HN 0.250 nan 8.250 nan 0.000 0.439 98 R N 1.083 121.514 120.500 -0.114 0.000 2.081 98 R HA -0.103 4.231 4.340 -0.010 0.000 0.235 98 R C 2.144 178.371 176.300 -0.121 0.000 1.131 98 R CA 1.286 57.317 56.100 -0.116 0.000 0.960 98 R CB -0.934 29.281 30.300 -0.143 0.000 0.856 98 R HN 0.326 nan 8.270 nan 0.000 0.436 99 L N 0.173 121.304 121.223 -0.154 0.000 2.046 99 L HA -0.084 4.250 4.340 -0.010 0.000 0.208 99 L C 2.240 179.082 176.870 -0.048 0.000 1.077 99 L CA 2.324 57.090 54.840 -0.123 0.000 0.747 99 L CB -1.150 40.837 42.059 -0.120 0.000 0.896 99 L HN 0.302 nan 8.230 nan 0.000 0.432 100 S N -0.796 114.884 115.700 -0.033 0.000 2.370 100 S HA -0.233 4.231 4.470 -0.010 0.000 0.226 100 S C 1.877 176.467 174.600 -0.017 0.000 1.033 100 S CA 1.646 59.839 58.200 -0.011 0.000 1.011 100 S CB -0.313 62.884 63.200 -0.006 0.000 0.852 100 S HN 0.656 nan 8.310 nan 0.000 0.457 101 E N 0.423 120.605 120.200 -0.030 0.000 2.077 101 E HA -0.101 4.243 4.350 -0.010 0.000 0.193 101 E C 2.122 178.707 176.600 -0.025 0.000 0.989 101 E CA 1.401 57.785 56.400 -0.027 0.000 0.800 101 E CB -0.229 29.450 29.700 -0.035 0.000 0.746 101 E HN 0.494 nan 8.360 nan 0.000 0.452 102 L N 0.350 121.553 121.223 -0.034 0.000 2.109 102 L HA -0.117 4.217 4.340 -0.010 0.000 0.207 102 L C 2.299 179.161 176.870 -0.013 0.000 1.086 102 L CA 0.696 55.518 54.840 -0.029 0.000 0.760 102 L CB -0.136 41.897 42.059 -0.044 0.000 0.910 102 L HN 0.145 nan 8.230 nan 0.000 0.437 103 L N -0.690 120.529 121.223 -0.006 0.000 2.313 103 L HA -0.047 4.287 4.340 -0.010 0.000 0.214 103 L C 0.507 177.380 176.870 0.006 0.000 1.119 103 L CA -0.162 54.683 54.840 0.008 0.000 0.809 103 L CB 0.154 42.225 42.059 0.019 0.000 0.933 103 L HN 0.202 nan 8.230 nan 0.000 0.449 104 L N 0.849 122.072 121.223 0.001 0.000 3.608 104 L HA -0.223 4.111 4.340 -0.010 0.000 0.422 104 L C 0.308 177.181 176.870 0.006 0.000 1.260 104 L CA 1.184 56.025 54.840 0.002 0.000 0.889 104 L CB -2.297 39.763 42.059 0.002 0.000 1.821 104 L HN 0.634 nan 8.230 nan 0.000 0.884 105 R N -1.951 118.554 120.500 0.009 0.000 2.716 105 R HA 0.788 5.122 4.340 -0.010 0.000 0.271 105 R C -3.062 173.248 176.300 0.016 0.000 1.028 105 R CA -1.742 54.366 56.100 0.013 0.000 0.883 105 R CB 1.467 31.778 30.300 0.017 0.000 1.250 105 R HN -0.150 nan 8.270 nan 0.000 0.465 106 P HA 0.148 nan 4.420 nan 0.000 0.271 106 P C -0.988 176.332 177.300 0.034 0.000 1.218 106 P CA -0.485 62.629 63.100 0.024 0.000 0.780 106 P CB 0.812 32.525 31.700 0.023 0.000 0.901 107 V N 2.686 122.626 119.914 0.044 0.000 2.488 107 V HA 0.203 4.318 4.120 -0.010 0.000 0.293 107 V C -0.115 176.034 176.094 0.091 0.000 1.027 107 V CA -0.411 61.929 62.300 0.067 0.000 0.862 107 V CB 1.686 33.552 31.823 0.072 0.000 1.008 107 V HN 0.469 nan 8.190 nan 0.000 0.428 108 T N 5.866 120.473 114.554 0.088 0.000 2.794 108 T HA 0.380 4.724 4.350 -0.010 0.000 0.296 108 T C -0.449 174.347 174.700 0.161 0.000 0.949 108 T CA 0.138 62.298 62.100 0.101 0.000 1.101 108 T CB 0.286 69.183 68.868 0.048 0.000 0.905 108 T HN 0.389 nan 8.240 nan 0.000 0.516 109 F N 3.556 123.520 119.950 0.024 0.000 2.411 109 F HA 0.563 5.084 4.527 -0.009 0.000 0.350 109 F C 0.098 175.916 175.800 0.031 0.000 1.114 109 F CA -1.777 56.245 58.000 0.036 0.000 1.135 109 F CB 0.328 39.355 39.000 0.045 0.000 1.120 109 F HN 0.581 nan 8.300 nan 0.000 0.495 110 A N 9.212 131.700 122.820 -0.554 0.000 2.280 110 A HA 0.436 4.750 4.320 -0.010 0.000 0.320 110 A C -1.813 175.301 177.584 -0.784 0.000 1.366 110 A CA -1.450 50.307 52.037 -0.468 0.000 0.938 110 A CB -0.083 18.749 19.000 -0.280 0.000 1.157 110 A HN 0.635 nan 8.150 nan 0.000 0.536 111 P HA -0.105 nan 4.420 nan 0.000 0.226 111 P C -0.214 177.040 177.300 -0.077 0.000 1.146 111 P CA 1.267 64.156 63.100 -0.351 0.000 0.773 111 P CB 0.211 31.875 31.700 -0.060 0.000 0.772 112 D N -0.613 119.754 120.400 -0.055 0.000 2.602 112 D HA 0.073 4.707 4.640 -0.010 0.000 0.245 112 D C 1.002 177.378 176.300 0.125 0.000 1.325 112 D CA -0.675 53.398 54.000 0.121 0.000 0.952 112 D CB 0.642 41.535 40.800 0.154 0.000 1.317 112 D HN -0.066 nan 8.370 nan 0.000 0.577 113 C N 3.308 122.726 119.300 0.197 0.000 2.419 113 C HA 0.090 4.544 4.460 -0.010 0.000 0.283 113 C C 1.772 176.914 174.990 0.254 0.000 1.373 113 C CA -0.001 59.133 59.018 0.193 0.000 1.781 113 C CB -1.119 26.733 27.740 0.185 0.000 1.886 113 C HN 0.658 nan 8.230 nan 0.000 0.520 114 L N 0.853 122.209 121.223 0.221 0.000 2.667 114 L HA 0.255 4.589 4.340 -0.010 0.000 0.232 114 L C 0.555 177.514 176.870 0.150 0.000 1.138 114 L CA 0.332 55.214 54.840 0.071 0.000 0.921 114 L CB -0.492 41.371 42.059 -0.328 0.000 1.180 114 L HN 0.349 nan 8.230 nan 0.000 0.487 115 N N 0.617 119.430 118.700 0.188 0.000 2.664 115 N HA 0.295 5.029 4.740 -0.010 0.000 0.287 115 N C -0.056 175.490 175.510 0.059 0.000 1.869 115 N CA 0.070 53.202 53.050 0.135 0.000 0.832 115 N CB 1.014 39.563 38.487 0.104 0.000 1.293 115 N HN 0.061 nan 8.380 nan 0.000 0.498 116 A N -0.311 122.515 122.820 0.010 0.000 2.609 116 A HA 0.592 4.906 4.320 -0.010 0.000 0.286 116 A C 1.687 179.016 177.584 -0.424 0.000 1.138 116 A CA 0.386 52.259 52.037 -0.274 0.000 0.960 116 A CB -0.066 18.678 19.000 -0.427 0.000 1.208 116 A HN 0.355 nan 8.150 nan 0.000 0.541 117 A N 0.670 123.406 122.820 -0.140 0.000 1.917 117 A HA -0.249 4.065 4.320 -0.010 0.000 0.219 117 A C 1.778 179.318 177.584 -0.073 0.000 1.182 117 A CA 2.382 54.408 52.037 -0.019 0.000 0.633 117 A CB -0.500 18.584 19.000 0.140 0.000 0.819 117 A HN 0.541 nan 8.150 nan 0.000 0.448 118 D N -1.050 119.313 120.400 -0.062 0.000 2.077 118 D HA -0.127 4.508 4.640 -0.010 0.000 0.196 118 D C 1.866 178.123 176.300 -0.071 0.000 0.986 118 D CA 1.564 55.535 54.000 -0.049 0.000 0.829 118 D CB -0.285 40.497 40.800 -0.031 0.000 0.983 118 D HN 0.107 nan 8.370 nan 0.000 0.453 119 V N -0.254 119.600 119.914 -0.100 0.000 2.332 119 V HA -0.201 3.913 4.120 -0.010 0.000 0.248 119 V C 2.341 178.368 176.094 -0.111 0.000 1.055 119 V CA 1.712 63.954 62.300 -0.096 0.000 1.038 119 V CB -0.291 31.467 31.823 -0.108 0.000 0.651 119 V HN 0.204 nan 8.190 nan 0.000 0.450 120 V N 1.029 120.833 119.914 -0.184 0.000 2.407 120 V HA -0.213 3.901 4.120 -0.010 0.000 0.248 120 V C 2.797 178.846 176.094 -0.075 0.000 1.055 120 V CA 2.329 64.528 62.300 -0.169 0.000 1.049 120 V CB -0.781 30.850 31.823 -0.319 0.000 0.662 120 V HN 0.846 nan 8.190 nan 0.000 0.455 121 S N 0.282 115.948 115.700 -0.056 0.000 2.399 121 S HA -0.218 4.246 4.470 -0.010 0.000 0.231 121 S C 1.762 176.353 174.600 -0.016 0.000 1.022 121 S CA 1.293 59.483 58.200 -0.018 0.000 0.983 121 S CB -0.449 62.747 63.200 -0.007 0.000 0.803 121 S HN 0.662 nan 8.310 nan 0.000 0.480 122 K N 0.471 120.857 120.400 -0.024 0.000 2.487 122 K HA 0.268 4.582 4.320 -0.010 0.000 0.192 122 K C 0.211 176.804 176.600 -0.013 0.000 1.027 122 K CA -0.001 56.276 56.287 -0.016 0.000 1.054 122 K CB -0.182 32.308 32.500 -0.017 0.000 0.824 122 K HN 0.474 nan 8.250 nan 0.000 0.510 123 M N 1.045 120.635 119.600 -0.017 0.000 2.238 123 M HA 0.027 4.501 4.480 -0.010 0.000 0.347 123 M C -0.078 176.221 176.300 -0.002 0.000 1.173 123 M CA 0.542 55.836 55.300 -0.010 0.000 1.147 123 M CB 1.100 33.692 32.600 -0.014 0.000 1.547 123 M HN -0.098 nan 8.290 nan 0.000 0.455 124 S N 2.291 117.992 115.700 0.002 0.000 2.638 124 S HA 0.590 5.055 4.470 -0.010 0.000 0.302 124 S C -2.539 172.065 174.600 0.007 0.000 1.096 124 S CA -1.366 56.837 58.200 0.004 0.000 0.953 124 S CB 1.681 64.884 63.200 0.005 0.000 1.107 124 S HN 0.388 nan 8.310 nan 0.000 0.503 125 P HA 0.220 nan 4.420 nan 0.000 0.262 125 P C 0.853 178.159 177.300 0.010 0.000 1.182 125 P CA 1.264 64.369 63.100 0.009 0.000 0.761 125 P CB 0.182 31.887 31.700 0.008 0.000 0.795 126 G N 1.765 110.571 108.800 0.011 0.000 2.213 126 G HA2 -0.173 3.781 3.960 -0.010 0.000 0.236 126 G HA3 -0.173 3.781 3.960 -0.010 0.000 0.236 126 G C 0.003 174.912 174.900 0.015 0.000 0.991 126 G CA -0.336 44.772 45.100 0.013 0.000 0.629 126 G HN 0.491 nan 8.290 nan 0.000 0.517 127 D N 0.022 120.430 120.400 0.014 0.000 2.313 127 D HA 0.591 5.225 4.640 -0.010 0.000 0.247 127 D C 0.200 176.513 176.300 0.021 0.000 1.094 127 D CA 0.050 54.060 54.000 0.016 0.000 0.925 127 D CB 1.930 42.736 40.800 0.010 0.000 1.188 127 D HN 0.235 nan 8.370 nan 0.000 0.430 128 V N 1.625 121.557 119.914 0.030 0.000 2.525 128 V HA 0.364 4.478 4.120 -0.010 0.000 0.299 128 V C -0.298 175.826 176.094 0.051 0.000 1.034 128 V CA -0.752 61.574 62.300 0.043 0.000 0.863 128 V CB 2.082 33.940 31.823 0.058 0.000 0.999 128 V HN 0.237 nan 8.190 nan 0.000 0.423 129 V N 5.730 125.673 119.914 0.047 0.000 2.540 129 V HA 0.548 4.662 4.120 -0.010 0.000 0.302 129 V C -0.780 175.362 176.094 0.079 0.000 1.035 129 V CA -0.672 61.656 62.300 0.047 0.000 0.873 129 V CB 2.027 33.844 31.823 -0.011 0.000 0.992 129 V HN 0.673 nan 8.190 nan 0.000 0.428 130 L N 6.269 127.573 121.223 0.136 0.000 2.298 130 L HA 0.610 4.944 4.340 -0.010 0.000 0.284 130 L C -0.511 176.431 176.870 0.120 0.000 1.013 130 L CA 0.122 55.082 54.840 0.200 0.000 0.824 130 L CB 1.128 43.397 42.059 0.350 0.000 1.221 130 L HN 0.524 nan 8.230 nan 0.000 0.418 131 L N 2.761 124.016 121.223 0.054 0.000 2.436 131 L HA 0.376 4.710 4.340 -0.010 0.000 0.265 131 L C 0.573 177.439 176.870 -0.006 0.000 1.168 131 L CA -0.629 54.184 54.840 -0.045 0.000 0.815 131 L CB 0.692 42.767 42.059 0.027 0.000 1.109 131 L HN 0.620 nan 8.230 nan 0.000 0.462 132 E N 1.967 122.081 120.200 -0.143 0.000 2.409 132 E HA -0.074 4.270 4.350 -0.010 0.000 0.257 132 E C 0.057 176.616 176.600 -0.069 0.000 1.150 132 E CA -0.268 56.129 56.400 -0.004 0.000 0.942 132 E CB 0.371 30.073 29.700 0.004 0.000 0.979 132 E HN 0.427 nan 8.360 nan 0.000 0.447 133 N N 1.967 120.493 118.700 -0.290 0.000 2.142 133 N HA -0.118 4.616 4.740 -0.010 0.000 0.282 133 N C 0.956 176.286 175.510 -0.300 0.000 1.342 133 N CA 0.704 53.486 53.050 -0.448 0.000 0.831 133 N CB 0.444 38.286 38.487 -1.076 0.000 1.083 133 N HN 0.442 nan 8.380 nan 0.000 0.492 134 V N 2.581 122.472 119.914 -0.039 0.000 2.913 134 V HA -0.041 4.073 4.120 -0.010 0.000 0.260 134 V C 1.727 177.902 176.094 0.135 0.000 1.098 134 V CA 1.271 63.627 62.300 0.095 0.000 1.121 134 V CB -0.379 31.506 31.823 0.103 0.000 0.714 134 V HN 0.529 nan 8.190 nan 0.000 0.487 135 R N -0.956 119.589 120.500 0.075 0.000 2.319 135 R HA 0.237 4.571 4.340 -0.010 0.000 0.204 135 R C 1.407 177.857 176.300 0.251 0.000 0.954 135 R CA 0.209 56.388 56.100 0.132 0.000 1.066 135 R CB -0.188 30.169 30.300 0.096 0.000 0.991 135 R HN 0.448 nan 8.270 nan 0.000 0.486 136 F N -0.437 119.514 119.950 0.003 0.000 2.661 136 F HA 0.030 4.551 4.527 -0.010 0.000 0.298 136 F C 0.215 175.826 175.800 -0.315 0.000 1.137 136 F CA -0.038 57.869 58.000 -0.155 0.000 1.454 136 F CB -0.176 38.704 39.000 -0.200 0.000 1.103 136 F HN -0.113 nan 8.300 nan 0.000 0.577 137 Y N -0.002 120.429 120.300 0.218 0.000 2.335 137 Y HA 0.267 4.813 4.550 -0.008 0.000 0.338 137 Y C 1.351 177.296 175.900 0.076 0.000 0.977 137 Y CA -1.202 56.971 58.100 0.122 0.000 1.114 137 Y CB 1.137 39.653 38.460 0.094 0.000 1.182 137 Y HN -0.220 nan 8.280 nan 0.000 0.463 138 K N 1.363 121.878 120.400 0.193 0.000 2.152 138 K HA -0.160 4.154 4.320 -0.010 0.000 0.206 138 K C 1.222 177.875 176.600 0.089 0.000 1.048 138 K CA 1.541 57.893 56.287 0.109 0.000 0.933 138 K CB 0.232 32.777 32.500 0.075 0.000 0.721 138 K HN 0.715 nan 8.250 nan 0.000 0.447 139 E N 0.920 121.183 120.200 0.105 0.000 2.409 139 E HA -0.178 4.166 4.350 -0.010 0.000 0.198 139 E C 1.603 178.222 176.600 0.031 0.000 1.024 139 E CA 0.542 56.971 56.400 0.048 0.000 0.861 139 E CB -0.093 29.620 29.700 0.021 0.000 0.788 139 E HN 0.277 nan 8.360 nan 0.000 0.521 140 E N 1.466 121.705 120.200 0.064 0.000 2.049 140 E HA -0.137 4.207 4.350 -0.010 0.000 0.198 140 E C 1.490 178.086 176.600 -0.006 0.000 1.007 140 E CA 1.621 58.043 56.400 0.037 0.000 0.809 140 E CB -0.296 29.448 29.700 0.072 0.000 0.749 140 E HN 0.357 nan 8.360 nan 0.000 0.450 141 G N 0.729 109.522 108.800 -0.012 0.000 3.707 141 G HA2 0.072 4.026 3.960 -0.010 0.000 0.286 141 G HA3 0.072 4.026 3.960 -0.010 0.000 0.286 141 G C 0.197 175.074 174.900 -0.039 0.000 1.112 141 G CA 0.114 45.187 45.100 -0.045 0.000 0.861 141 G HN 0.143 nan 8.290 nan 0.000 0.534 142 S N -0.181 115.505 115.700 -0.023 0.000 2.568 142 S HA 0.121 4.585 4.470 -0.010 0.000 0.282 142 S C 1.502 176.081 174.600 -0.034 0.000 1.338 142 S CA -0.021 58.166 58.200 -0.022 0.000 1.045 142 S CB 0.864 64.057 63.200 -0.012 0.000 0.873 142 S HN 0.392 nan 8.310 nan 0.000 0.516 143 K N 1.449 121.830 120.400 -0.032 0.000 2.432 143 K HA 0.053 4.367 4.320 -0.010 0.000 0.196 143 K C -0.204 176.376 176.600 -0.032 0.000 1.038 143 K CA 0.598 56.863 56.287 -0.036 0.000 0.986 143 K CB 0.044 32.525 32.500 -0.032 0.000 0.782 143 K HN 0.335 nan 8.250 nan 0.000 0.485 144 K N 0.615 120.998 120.400 -0.028 0.000 2.248 144 K HA 0.192 4.506 4.320 -0.010 0.000 0.281 144 K C 0.524 177.105 176.600 -0.032 0.000 1.054 144 K CA -0.152 56.119 56.287 -0.027 0.000 0.903 144 K CB 1.376 33.863 32.500 -0.021 0.000 1.077 144 K HN -0.054 nan 8.250 nan 0.000 0.474 145 A N 3.810 126.610 122.820 -0.034 0.000 1.908 145 A HA -0.227 4.087 4.320 -0.010 0.000 0.218 145 A C 1.769 179.329 177.584 -0.040 0.000 1.181 145 A CA 1.601 53.614 52.037 -0.039 0.000 0.627 145 A CB -0.311 18.666 19.000 -0.038 0.000 0.818 145 A HN 0.762 nan 8.150 nan 0.000 0.445 146 K N -0.691 119.688 120.400 -0.035 0.000 2.103 146 K HA -0.190 4.124 4.320 -0.010 0.000 0.207 146 K C 1.542 178.120 176.600 -0.037 0.000 1.048 146 K CA 1.600 57.866 56.287 -0.035 0.000 0.930 146 K CB -0.206 32.277 32.500 -0.029 0.000 0.716 146 K HN 0.431 nan 8.250 nan 0.000 0.444 147 D N 0.012 120.393 120.400 -0.031 0.000 2.097 147 D HA -0.103 4.532 4.640 -0.010 0.000 0.197 147 D C 1.930 178.207 176.300 -0.038 0.000 0.984 147 D CA 1.155 55.138 54.000 -0.028 0.000 0.826 147 D CB 0.038 40.828 40.800 -0.017 0.000 0.973 147 D HN 0.134 nan 8.370 nan 0.000 0.460 148 R N 0.606 121.081 120.500 -0.042 0.000 2.092 148 R HA -0.065 4.269 4.340 -0.010 0.000 0.231 148 R C 2.016 178.276 176.300 -0.067 0.000 1.119 148 R CA 0.834 56.903 56.100 -0.051 0.000 0.970 148 R CB -0.147 30.121 30.300 -0.054 0.000 0.864 148 R HN 0.252 nan 8.270 nan 0.000 0.440 149 E N 1.010 121.171 120.200 -0.065 0.000 2.077 149 E HA -0.156 4.188 4.350 -0.010 0.000 0.193 149 E C 2.066 178.617 176.600 -0.082 0.000 0.989 149 E CA 1.312 57.667 56.400 -0.074 0.000 0.800 149 E CB -0.236 29.427 29.700 -0.063 0.000 0.746 149 E HN 0.344 nan 8.360 nan 0.000 0.452 150 A N 1.585 124.361 122.820 -0.075 0.000 1.877 150 A HA -0.165 4.149 4.320 -0.010 0.000 0.216 150 A C 2.258 179.774 177.584 -0.114 0.000 1.186 150 A CA 1.833 53.819 52.037 -0.084 0.000 0.620 150 A CB -0.557 18.401 19.000 -0.069 0.000 0.822 150 A HN 0.259 nan 8.150 nan 0.000 0.443 151 M N -0.447 119.084 119.600 -0.115 0.000 2.099 151 M HA -0.063 4.411 4.480 -0.010 0.000 0.262 151 M C 2.240 178.449 176.300 -0.151 0.000 1.067 151 M CA 1.636 56.846 55.300 -0.149 0.000 1.124 151 M CB -0.212 32.319 32.600 -0.116 0.000 1.353 151 M HN 0.391 nan 8.290 nan 0.000 0.410 152 A N 0.400 123.145 122.820 -0.124 0.000 1.972 152 A HA -0.224 4.090 4.320 -0.010 0.000 0.219 152 A C 2.138 179.628 177.584 -0.156 0.000 1.169 152 A CA 2.012 53.970 52.037 -0.132 0.000 0.635 152 A CB -0.796 18.131 19.000 -0.123 0.000 0.810 152 A HN 0.632 nan 8.150 nan 0.000 0.446 153 K N -0.228 120.083 120.400 -0.149 0.000 2.057 153 K HA -0.104 4.210 4.320 -0.010 0.000 0.207 153 K C 1.777 178.250 176.600 -0.211 0.000 1.049 153 K CA 1.592 57.789 56.287 -0.150 0.000 0.931 153 K CB -0.293 32.135 32.500 -0.120 0.000 0.714 153 K HN 0.529 nan 8.250 nan 0.000 0.440 154 I N 1.088 121.504 120.570 -0.257 0.000 2.202 154 I HA -0.296 3.868 4.170 -0.010 0.000 0.242 154 I C 2.210 177.911 176.117 -0.693 0.000 1.091 154 I CA 1.047 62.109 61.300 -0.397 0.000 1.368 154 I CB -0.205 37.599 38.000 -0.327 0.000 1.058 154 I HN 0.163 nan 8.210 nan 0.000 0.410 155 L N 0.572 121.505 121.223 -0.483 0.000 2.046 155 L HA -0.197 4.137 4.340 -0.010 0.000 0.208 155 L C 2.848 179.544 176.870 -0.290 0.000 1.077 155 L CA 1.358 55.949 54.840 -0.414 0.000 0.747 155 L CB -0.804 41.176 42.059 -0.131 0.000 0.896 155 L HN 0.241 nan 8.230 nan 0.000 0.432 156 A N 0.161 122.858 122.820 -0.205 0.000 1.978 156 A HA -0.215 4.099 4.320 -0.010 0.000 0.220 156 A C 2.472 180.000 177.584 -0.094 0.000 1.170 156 A CA 1.856 53.828 52.037 -0.110 0.000 0.636 156 A CB -0.653 18.282 19.000 -0.108 0.000 0.810 156 A HN 0.539 nan 8.150 nan 0.000 0.448 157 S N -1.665 113.921 115.700 -0.190 0.000 2.507 157 S HA -0.089 4.375 4.470 -0.010 0.000 0.235 157 S C 1.359 176.004 174.600 0.074 0.000 0.988 157 S CA 0.816 58.957 58.200 -0.097 0.000 0.944 157 S CB -0.608 62.506 63.200 -0.144 0.000 0.762 157 S HN 0.531 nan 8.310 nan 0.000 0.526 158 Y N 2.091 122.390 120.300 -0.002 0.000 2.490 158 Y HA 0.515 5.060 4.550 -0.007 0.000 0.281 158 Y C 1.436 177.342 175.900 0.010 0.000 1.174 158 Y CA -0.812 57.290 58.100 0.003 0.000 1.295 158 Y CB -0.497 37.964 38.460 0.003 0.000 1.062 158 Y HN 0.483 nan 8.280 nan 0.000 0.522 159 G N -1.350 107.543 108.800 0.155 0.000 2.645 159 G HA2 0.303 4.257 3.960 -0.010 0.000 0.292 159 G HA3 0.303 4.257 3.960 -0.010 0.000 0.292 159 G C -0.462 174.479 174.900 0.069 0.000 1.415 159 G CA -0.474 44.688 45.100 0.102 0.000 0.785 159 G HN -0.079 nan 8.290 nan 0.000 0.483 160 D N -1.406 119.028 120.400 0.057 0.000 2.525 160 D HA 0.139 4.773 4.640 -0.010 0.000 0.248 160 D C 0.951 177.281 176.300 0.050 0.000 1.000 160 D CA 0.947 54.973 54.000 0.043 0.000 0.923 160 D CB 1.410 42.230 40.800 0.032 0.000 1.101 160 D HN 0.447 nan 8.370 nan 0.000 0.493 161 V N -0.287 119.662 119.914 0.057 0.000 2.823 161 V HA 0.544 4.658 4.120 -0.010 0.000 0.312 161 V C -1.835 174.322 176.094 0.105 0.000 1.072 161 V CA -0.891 61.450 62.300 0.069 0.000 0.937 161 V CB 2.524 34.366 31.823 0.033 0.000 1.013 161 V HN 0.049 nan 8.190 nan 0.000 0.430 162 Y N 6.357 126.651 120.300 -0.011 0.000 2.341 162 Y HA 0.783 5.329 4.550 -0.007 0.000 0.337 162 Y C -0.678 175.210 175.900 -0.019 0.000 1.014 162 Y CA -1.183 56.909 58.100 -0.013 0.000 1.111 162 Y CB 1.507 39.960 38.460 -0.012 0.000 1.194 162 Y HN 0.654 nan 8.280 nan 0.000 0.462 163 I N 5.198 125.334 120.570 -0.723 0.000 2.466 163 I HA 0.224 4.388 4.170 -0.010 0.000 0.289 163 I C -0.537 175.073 176.117 -0.844 0.000 1.026 163 I CA -0.568 60.386 61.300 -0.577 0.000 1.078 163 I CB 1.578 39.388 38.000 -0.317 0.000 1.249 163 I HN 0.598 nan 8.210 nan 0.000 0.429 164 S N 4.075 119.448 115.700 -0.544 0.000 2.429 164 S HA 0.417 4.881 4.470 -0.010 0.000 0.302 164 S C -0.244 174.291 174.600 -0.109 0.000 1.115 164 S CA -0.229 57.800 58.200 -0.284 0.000 1.095 164 S CB 0.445 63.660 63.200 0.025 0.000 0.987 164 S HN 0.579 nan 8.310 nan 0.000 0.474 165 D N 4.514 124.867 120.400 -0.077 0.000 2.865 165 D HA 0.136 4.770 4.640 -0.010 0.000 0.347 165 D C -0.882 175.447 176.300 0.047 0.000 1.498 165 D CA 0.536 54.530 54.000 -0.009 0.000 0.787 165 D CB 0.319 41.084 40.800 -0.058 0.000 1.190 165 D HN 0.138 nan 8.370 nan 0.000 0.445 166 A N 0.629 123.504 122.820 0.093 0.000 3.216 166 A HA 0.374 4.688 4.320 -0.010 0.000 0.321 166 A C 0.725 178.427 177.584 0.196 0.000 1.042 166 A CA -0.362 51.753 52.037 0.130 0.000 0.838 166 A CB -0.260 18.792 19.000 0.087 0.000 1.136 166 A HN -0.220 nan 8.150 nan 0.000 0.483 167 F N 1.694 121.703 119.950 0.098 0.000 2.154 167 F HA -0.092 4.429 4.527 -0.010 0.000 0.301 167 F C 1.967 177.829 175.800 0.103 0.000 1.087 167 F CA 2.543 60.608 58.000 0.109 0.000 1.274 167 F CB -0.067 39.014 39.000 0.136 0.000 1.009 167 F HN 0.451 nan 8.300 nan 0.000 0.485 168 G N -1.248 107.628 108.800 0.127 0.000 2.479 168 G HA2 -0.259 3.695 3.960 -0.010 0.000 0.220 168 G HA3 -0.259 3.695 3.960 -0.010 0.000 0.220 168 G C 1.278 176.200 174.900 0.037 0.000 1.115 168 G CA 1.373 46.485 45.100 0.020 0.000 0.757 168 G HN 0.489 nan 8.290 nan 0.000 0.560 169 T N -2.968 111.633 114.554 0.079 0.000 3.129 169 T HA 0.586 4.930 4.350 -0.010 0.000 0.267 169 T C 1.956 176.686 174.700 0.050 0.000 1.018 169 T CA 0.697 62.858 62.100 0.101 0.000 0.903 169 T CB 0.926 69.836 68.868 0.071 0.000 1.067 169 T HN 0.210 nan 8.240 nan 0.000 0.549 170 A N 2.270 125.082 122.820 -0.014 0.000 2.168 170 A HA 0.016 4.330 4.320 -0.010 0.000 0.215 170 A C 1.790 179.359 177.584 -0.025 0.000 1.152 170 A CA 1.024 53.034 52.037 -0.046 0.000 0.716 170 A CB -1.040 17.897 19.000 -0.104 0.000 0.794 170 A HN 0.939 nan 8.150 nan 0.000 0.465 171 H N -3.365 115.571 119.070 -0.223 0.000 2.547 171 H HA 0.520 5.070 4.556 -0.010 0.000 0.266 171 H C 0.422 175.684 175.328 -0.110 0.000 0.988 171 H CA -0.060 55.886 56.048 -0.171 0.000 1.147 171 H CB 0.029 29.672 29.762 -0.199 0.000 1.365 171 H HN 0.162 nan 8.280 nan 0.000 0.589 172 R N 0.916 121.245 120.500 -0.285 0.000 2.698 172 R HA 0.220 4.554 4.340 -0.010 0.000 0.275 172 R C -1.492 174.714 176.300 -0.155 0.000 1.001 172 R CA -0.853 55.081 56.100 -0.277 0.000 0.896 172 R CB 1.179 31.221 30.300 -0.431 0.000 1.218 172 R HN 0.207 nan 8.270 nan 0.000 0.462 173 D N 0.735 121.065 120.400 -0.117 0.000 2.382 173 D HA 0.311 4.946 4.640 -0.010 0.000 0.245 173 D C -0.383 175.865 176.300 -0.086 0.000 1.120 173 D CA 0.773 54.722 54.000 -0.085 0.000 0.890 173 D CB 1.124 41.881 40.800 -0.072 0.000 1.201 173 D HN 0.556 nan 8.370 nan 0.000 0.433 174 S N -0.634 115.023 115.700 -0.071 0.000 2.567 174 S HA 0.514 4.978 4.470 -0.010 0.000 0.270 174 S C 0.572 175.139 174.600 -0.056 0.000 1.152 174 S CA -0.324 57.840 58.200 -0.061 0.000 0.835 174 S CB 1.342 64.506 63.200 -0.060 0.000 1.115 174 S HN 0.309 nan 8.310 nan 0.000 0.459 175 A N 1.679 124.471 122.820 -0.047 0.000 1.892 175 A HA -0.053 4.261 4.320 -0.010 0.000 0.218 175 A C 2.290 179.839 177.584 -0.059 0.000 1.188 175 A CA 2.845 54.848 52.037 -0.057 0.000 0.631 175 A CB -1.940 17.034 19.000 -0.044 0.000 0.822 175 A HN 1.661 nan 8.150 nan 0.000 0.447 176 T N -3.857 110.690 114.554 -0.013 0.000 2.985 176 T HA 0.008 4.352 4.350 -0.010 0.000 0.266 176 T C 1.724 176.468 174.700 0.073 0.000 1.076 176 T CA 1.391 63.515 62.100 0.040 0.000 1.135 176 T CB -0.166 68.754 68.868 0.086 0.000 0.890 176 T HN 0.213 nan 8.240 nan 0.000 0.480 177 M N 1.852 121.473 119.600 0.035 0.000 2.394 177 M HA 0.175 4.649 4.480 -0.010 0.000 0.266 177 M C 2.333 178.617 176.300 -0.026 0.000 1.098 177 M CA 1.614 56.956 55.300 0.070 0.000 1.149 177 M CB -0.822 31.805 32.600 0.045 0.000 1.369 177 M HN 0.663 nan 8.290 nan 0.000 0.450 178 T N -4.463 110.035 114.554 -0.093 0.000 3.010 178 T HA 0.240 4.584 4.350 -0.010 0.000 0.252 178 T C 1.829 176.428 174.700 -0.168 0.000 0.963 178 T CA 0.598 62.625 62.100 -0.122 0.000 0.952 178 T CB -0.495 68.328 68.868 -0.075 0.000 1.182 178 T HN 0.252 nan 8.240 nan 0.000 0.495 179 G N 2.412 111.120 108.800 -0.153 0.000 2.433 179 G HA2 -0.027 3.927 3.960 -0.010 0.000 0.216 179 G HA3 -0.027 3.927 3.960 -0.010 0.000 0.216 179 G C 1.438 176.217 174.900 -0.203 0.000 1.186 179 G CA 0.994 46.005 45.100 -0.149 0.000 0.779 179 G HN 0.515 nan 8.290 nan 0.000 0.543 180 I N 2.039 122.445 120.570 -0.273 0.000 2.118 180 I HA -0.150 4.014 4.170 -0.010 0.000 0.241 180 I C 0.148 176.026 176.117 -0.399 0.000 1.070 180 I CA 1.469 62.574 61.300 -0.325 0.000 1.327 180 I CB -1.063 36.731 38.000 -0.343 0.000 1.034 180 I HN 0.204 nan 8.210 nan 0.000 0.405 181 P HA -0.210 nan 4.420 nan 0.000 0.218 181 P C 1.475 178.660 177.300 -0.192 0.000 1.148 181 P CA 1.636 64.489 63.100 -0.412 0.000 0.822 181 P CB -0.098 31.344 31.700 -0.430 0.000 0.784 182 K N 0.198 120.489 120.400 -0.180 0.000 2.002 182 K HA -0.103 4.211 4.320 -0.010 0.000 0.209 182 K C 2.285 178.829 176.600 -0.094 0.000 1.048 182 K CA 1.333 57.553 56.287 -0.112 0.000 0.930 182 K CB -0.483 31.954 32.500 -0.105 0.000 0.714 182 K HN 0.032 nan 8.250 nan 0.000 0.438 183 I N 0.788 121.293 120.570 -0.108 0.000 2.252 183 I HA -0.252 3.912 4.170 -0.010 0.000 0.245 183 I C 2.296 178.370 176.117 -0.072 0.000 1.102 183 I CA 0.579 61.827 61.300 -0.087 0.000 1.385 183 I CB -0.171 37.769 38.000 -0.099 0.000 1.064 183 I HN 0.203 nan 8.210 nan 0.000 0.414 184 L N 0.901 122.076 121.223 -0.080 0.000 2.093 184 L HA -0.030 4.304 4.340 -0.010 0.000 0.208 184 L C 1.651 178.504 176.870 -0.028 0.000 1.085 184 L CA 2.007 56.820 54.840 -0.045 0.000 0.755 184 L CB -0.758 41.283 42.059 -0.031 0.000 0.904 184 L HN 0.470 nan 8.230 nan 0.000 0.435 185 G N -0.756 108.022 108.800 -0.037 0.000 2.157 185 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.239 185 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.239 185 G C 0.041 174.940 174.900 -0.002 0.000 0.982 185 G CA 0.347 45.435 45.100 -0.020 0.000 0.650 185 G HN 0.772 nan 8.290 nan 0.000 0.527 186 N N -1.388 117.318 118.700 0.010 0.000 2.823 186 N HA 0.741 5.475 4.740 -0.010 0.000 0.251 186 N C -0.475 175.093 175.510 0.097 0.000 1.392 186 N CA 0.065 53.141 53.050 0.044 0.000 0.864 186 N CB 1.463 39.979 38.487 0.047 0.000 1.481 186 N HN 1.314 nan 8.380 nan 0.000 0.508 187 G N -1.114 107.765 108.800 0.131 0.000 2.658 187 G HA2 0.773 4.727 3.960 -0.010 0.000 0.301 187 G HA3 0.773 4.727 3.960 -0.010 0.000 0.301 187 G C -1.867 173.123 174.900 0.150 0.000 1.481 187 G CA -0.209 45.048 45.100 0.262 0.000 0.931 187 G HN 0.897 nan 8.290 nan 0.000 0.573 188 A N 0.320 123.200 122.820 0.100 0.000 2.566 188 A HA 1.020 5.334 4.320 -0.010 0.000 0.292 188 A C 0.054 177.628 177.584 -0.017 0.000 1.112 188 A CA -0.062 51.992 52.037 0.029 0.000 0.707 188 A CB 1.542 20.539 19.000 -0.005 0.000 1.302 188 A HN 2.426 nan 8.150 nan 0.000 0.409 189 A N 0.482 123.299 122.820 -0.005 0.000 2.328 189 A HA 0.624 4.938 4.320 -0.010 0.000 0.284 189 A C 0.799 178.340 177.584 -0.072 0.000 1.160 189 A CA 0.293 52.325 52.037 -0.009 0.000 0.818 189 A CB -0.097 18.928 19.000 0.042 0.000 1.087 189 A HN 1.873 nan 8.150 nan 0.000 0.504 190 G N 0.002 108.744 108.800 -0.097 0.000 2.621 190 G HA2 0.347 4.301 3.960 -0.010 0.000 0.271 190 G HA3 0.347 4.301 3.960 -0.010 0.000 0.271 190 G C 0.356 175.214 174.900 -0.070 0.000 1.236 190 G CA -0.180 44.813 45.100 -0.179 0.000 0.958 190 G HN 0.633 nan 8.290 nan 0.000 0.512 191 Y N -0.429 119.876 120.300 0.008 0.000 2.224 191 Y HA -0.073 4.472 4.550 -0.009 0.000 0.289 191 Y C 2.766 178.685 175.900 0.032 0.000 1.146 191 Y CA 0.833 58.944 58.100 0.018 0.000 1.182 191 Y CB -0.602 37.867 38.460 0.015 0.000 0.983 191 Y HN 0.219 nan 8.280 nan 0.000 0.524 192 L N -1.447 119.890 121.223 0.190 0.000 2.027 192 L HA -0.228 4.106 4.340 -0.010 0.000 0.206 192 L C 2.464 179.411 176.870 0.128 0.000 1.074 192 L CA 1.383 56.313 54.840 0.150 0.000 0.745 192 L CB -0.564 41.577 42.059 0.136 0.000 0.898 192 L HN 0.225 nan 8.230 nan 0.000 0.433 193 M N 0.320 119.995 119.600 0.124 0.000 2.117 193 M HA -0.237 4.238 4.480 -0.010 0.000 0.262 193 M C 2.160 178.515 176.300 0.092 0.000 1.065 193 M CA 1.799 57.181 55.300 0.136 0.000 1.114 193 M CB -0.423 32.259 32.600 0.135 0.000 1.361 193 M HN 0.219 nan 8.290 nan 0.000 0.408 194 E N -0.267 119.988 120.200 0.091 0.000 2.058 194 E HA -0.302 4.042 4.350 -0.010 0.000 0.194 194 E C 2.087 178.712 176.600 0.042 0.000 0.997 194 E CA 1.728 58.175 56.400 0.079 0.000 0.801 194 E CB -0.225 29.549 29.700 0.122 0.000 0.746 194 E HN 0.622 nan 8.360 nan 0.000 0.450 195 K N 0.160 120.590 120.400 0.051 0.000 2.057 195 K HA -0.167 4.147 4.320 -0.010 0.000 0.206 195 K C 2.102 178.592 176.600 -0.182 0.000 1.050 195 K CA 1.433 57.726 56.287 0.009 0.000 0.935 195 K CB 0.074 32.615 32.500 0.069 0.000 0.715 195 K HN 0.103 nan 8.250 nan 0.000 0.439 196 E N 0.819 120.898 120.200 -0.202 0.000 2.038 196 E HA -0.225 4.120 4.350 -0.010 0.000 0.195 196 E C 2.137 178.654 176.600 -0.138 0.000 1.000 196 E CA 1.494 57.680 56.400 -0.357 0.000 0.803 196 E CB -0.288 29.028 29.700 -0.641 0.000 0.750 196 E HN 0.421 nan 8.360 nan 0.000 0.448 197 I N 0.961 121.519 120.570 -0.021 0.000 2.163 197 I HA -0.278 3.886 4.170 -0.010 0.000 0.243 197 I C 2.797 178.924 176.117 0.015 0.000 1.085 197 I CA 1.056 62.404 61.300 0.080 0.000 1.347 197 I CB -0.365 37.690 38.000 0.091 0.000 1.044 197 I HN 0.043 nan 8.210 nan 0.000 0.408 198 S N 0.041 115.697 115.700 -0.072 0.000 2.348 198 S HA -0.225 4.240 4.470 -0.010 0.000 0.221 198 S C 2.151 176.573 174.600 -0.296 0.000 1.033 198 S CA 1.542 59.638 58.200 -0.174 0.000 1.010 198 S CB -0.396 62.670 63.200 -0.224 0.000 0.891 198 S HN 0.370 nan 8.310 nan 0.000 0.442 199 Y N 0.198 120.294 120.300 -0.340 0.000 2.224 199 Y HA -0.012 4.532 4.550 -0.010 0.000 0.289 199 Y C 1.994 177.660 175.900 -0.390 0.000 1.146 199 Y CA 1.459 59.296 58.100 -0.438 0.000 1.182 199 Y CB -0.436 37.588 38.460 -0.727 0.000 0.983 199 Y HN 0.304 nan 8.280 nan 0.000 0.524 200 F N -1.108 118.844 119.950 0.003 0.000 2.259 200 F HA -0.091 4.430 4.527 -0.010 0.000 0.298 200 F C 2.370 178.183 175.800 0.023 0.000 1.088 200 F CA 0.819 58.844 58.000 0.043 0.000 1.358 200 F CB -0.922 38.116 39.000 0.063 0.000 1.040 200 F HN -0.018 nan 8.300 nan 0.000 0.505 201 A N -0.052 122.840 122.820 0.119 0.000 1.930 201 A HA -0.175 4.139 4.320 -0.010 0.000 0.217 201 A C 2.287 179.879 177.584 0.013 0.000 1.175 201 A CA 1.421 53.494 52.037 0.061 0.000 0.627 201 A CB -0.522 18.487 19.000 0.016 0.000 0.815 201 A HN 0.273 nan 8.150 nan 0.000 0.443 202 K N -0.730 119.637 120.400 -0.055 0.000 2.026 202 K HA -0.093 4.221 4.320 -0.010 0.000 0.208 202 K C 1.889 178.488 176.600 -0.002 0.000 1.048 202 K CA 1.436 57.679 56.287 -0.073 0.000 0.929 202 K CB -0.489 31.902 32.500 -0.181 0.000 0.713 202 K HN 0.283 nan 8.250 nan 0.000 0.439 203 V N 1.550 121.486 119.914 0.037 0.000 2.626 203 V HA -0.142 3.973 4.120 -0.010 0.000 0.252 203 V C 1.612 177.762 176.094 0.093 0.000 1.067 203 V CA 1.440 63.788 62.300 0.081 0.000 1.081 203 V CB -0.127 31.770 31.823 0.123 0.000 0.686 203 V HN 0.255 nan 8.190 nan 0.000 0.468 204 L N -0.359 120.924 121.223 0.101 0.000 2.592 204 L HA 0.313 4.647 4.340 -0.010 0.000 0.227 204 L C 1.870 178.773 176.870 0.056 0.000 1.127 204 L CA 0.520 55.413 54.840 0.088 0.000 0.884 204 L CB -0.436 41.685 42.059 0.104 0.000 1.065 204 L HN 0.430 nan 8.230 nan 0.000 0.457 205 G N -0.529 108.295 108.800 0.040 0.000 2.722 205 G HA2 -0.036 3.918 3.960 -0.010 0.000 0.201 205 G HA3 -0.036 3.918 3.960 -0.010 0.000 0.201 205 G C 0.312 175.224 174.900 0.020 0.000 1.926 205 G CA -0.142 44.971 45.100 0.022 0.000 0.872 205 G HN 0.159 nan 8.290 nan 0.000 0.581 206 N N 1.431 120.138 118.700 0.011 0.000 2.733 206 N HA 0.267 5.001 4.740 -0.010 0.000 0.271 206 N C -2.675 172.842 175.510 0.011 0.000 1.720 206 N CA -0.771 52.286 53.050 0.012 0.000 0.803 206 N CB 1.631 40.121 38.487 0.006 0.000 1.208 206 N HN 0.195 nan 8.380 nan 0.000 0.498 207 P HA 0.283 nan 4.420 nan 0.000 0.270 207 P C -2.801 174.514 177.300 0.024 0.000 1.223 207 P CA -0.817 62.296 63.100 0.023 0.000 0.785 207 P CB -0.160 31.562 31.700 0.038 0.000 0.923 208 P HA 0.146 nan 4.420 nan 0.000 0.267 208 P C 0.102 177.422 177.300 0.032 0.000 1.205 208 P CA 0.422 63.537 63.100 0.025 0.000 0.765 208 P CB 0.395 32.112 31.700 0.028 0.000 0.828 209 R N 3.972 124.489 120.500 0.028 0.000 2.643 209 R HA 0.506 4.840 4.340 -0.010 0.000 0.272 209 R C -2.404 173.920 176.300 0.040 0.000 0.995 209 R CA -2.106 54.015 56.100 0.035 0.000 1.032 209 R CB 0.241 30.555 30.300 0.022 0.000 1.126 209 R HN 0.294 nan 8.270 nan 0.000 0.505 210 P HA 0.100 nan 4.420 nan 0.000 0.271 210 P C -0.868 176.495 177.300 0.105 0.000 1.218 210 P CA -0.412 62.747 63.100 0.097 0.000 0.780 210 P CB 0.500 32.318 31.700 0.197 0.000 0.901 211 L N 4.298 125.583 121.223 0.104 0.000 2.333 211 L HA 0.622 4.956 4.340 -0.010 0.000 0.280 211 L C -1.165 175.783 176.870 0.130 0.000 1.004 211 L CA -0.673 54.224 54.840 0.095 0.000 0.820 211 L CB 1.740 43.840 42.059 0.068 0.000 1.247 211 L HN 0.150 nan 8.230 nan 0.000 0.416 212 V N 5.389 125.367 119.914 0.107 0.000 2.513 212 V HA 0.915 5.029 4.120 -0.010 0.000 0.299 212 V C -0.249 175.876 176.094 0.050 0.000 1.035 212 V CA 0.000 62.356 62.300 0.093 0.000 0.889 212 V CB 1.576 33.400 31.823 0.002 0.000 0.988 212 V HN 1.101 nan 8.190 nan 0.000 0.440 213 A N 7.329 130.174 122.820 0.042 0.000 2.271 213 A HA 0.829 5.144 4.320 -0.010 0.000 0.317 213 A C -0.791 176.792 177.584 -0.002 0.000 1.245 213 A CA -0.508 51.559 52.037 0.050 0.000 0.857 213 A CB 0.580 19.618 19.000 0.063 0.000 1.175 213 A HN 0.802 nan 8.150 nan 0.000 0.512 214 I N 2.775 123.359 120.570 0.023 0.000 2.339 214 I HA 0.426 4.590 4.170 -0.010 0.000 0.290 214 I C -0.504 175.709 176.117 0.159 0.000 0.994 214 I CA -0.285 60.986 61.300 -0.048 0.000 1.191 214 I CB 1.878 39.719 38.000 -0.266 0.000 1.343 214 I HN 0.314 nan 8.210 nan 0.000 0.458 215 V N 5.503 125.473 119.914 0.092 0.000 2.588 215 V HA 0.876 4.990 4.120 -0.010 0.000 0.304 215 V C 0.366 176.545 176.094 0.142 0.000 1.042 215 V CA -0.336 62.051 62.300 0.145 0.000 0.877 215 V CB 1.199 33.075 31.823 0.088 0.000 0.996 215 V HN 0.911 nan 8.190 nan 0.000 0.425 216 G N 1.853 110.763 108.800 0.183 0.000 3.259 216 G HA2 0.884 4.838 3.960 -0.010 0.000 0.178 216 G HA3 0.884 4.838 3.960 -0.010 0.000 0.178 216 G C 0.109 175.072 174.900 0.106 0.000 1.129 216 G CA -0.014 45.180 45.100 0.156 0.000 0.816 216 G HN 1.687 nan 8.290 nan 0.000 0.634 217 G N -1.950 106.908 108.800 0.097 0.000 2.660 217 G HA2 0.376 4.330 3.960 -0.010 0.000 0.247 217 G HA3 0.376 4.330 3.960 -0.010 0.000 0.247 217 G C 0.872 175.818 174.900 0.077 0.000 1.328 217 G CA 0.670 45.813 45.100 0.072 0.000 0.884 217 G HN 1.813 nan 8.290 nan 0.000 0.531 218 A N -0.617 122.246 122.820 0.073 0.000 2.081 218 A HA 0.516 4.831 4.320 -0.010 0.000 0.214 218 A C 1.082 178.707 177.584 0.068 0.000 1.158 218 A CA 2.057 54.142 52.037 0.080 0.000 0.724 218 A CB 0.033 19.079 19.000 0.076 0.000 0.826 218 A HN 0.694 nan 8.150 nan 0.000 0.463 219 K N -1.467 118.966 120.400 0.055 0.000 2.464 219 K HA 0.409 4.724 4.320 -0.010 0.000 0.253 219 K C 0.251 176.883 176.600 0.052 0.000 0.933 219 K CA -0.422 55.893 56.287 0.046 0.000 0.801 219 K CB 2.414 34.925 32.500 0.017 0.000 1.271 219 K HN -0.120 nan 8.250 nan 0.000 0.430 220 V N 1.845 121.795 119.914 0.060 0.000 2.548 220 V HA -0.215 3.899 4.120 -0.010 0.000 0.249 220 V C 1.917 177.978 176.094 -0.054 0.000 1.055 220 V CA 2.638 64.987 62.300 0.081 0.000 1.065 220 V CB -0.183 31.709 31.823 0.116 0.000 0.681 220 V HN 0.965 nan 8.190 nan 0.000 0.462 221 S N -0.400 115.240 115.700 -0.100 0.000 2.383 221 S HA -0.251 4.213 4.470 -0.010 0.000 0.229 221 S C 1.636 176.169 174.600 -0.111 0.000 1.030 221 S CA 1.714 59.818 58.200 -0.160 0.000 1.002 221 S CB -0.698 62.431 63.200 -0.119 0.000 0.829 221 S HN 0.675 nan 8.310 nan 0.000 0.467 222 D N 1.311 121.681 120.400 -0.051 0.000 2.312 222 D HA 0.051 4.685 4.640 -0.010 0.000 0.211 222 D C 1.363 177.652 176.300 -0.018 0.000 0.964 222 D CA 0.767 54.750 54.000 -0.029 0.000 0.877 222 D CB -0.007 40.788 40.800 -0.008 0.000 0.924 222 D HN 0.388 nan 8.370 nan 0.000 0.515 223 K N 0.016 120.411 120.400 -0.008 0.000 2.374 223 K HA 0.240 4.554 4.320 -0.010 0.000 0.202 223 K C 1.835 178.451 176.600 0.028 0.000 1.040 223 K CA -0.230 56.075 56.287 0.029 0.000 1.085 223 K CB 0.816 33.365 32.500 0.082 0.000 0.873 223 K HN 0.207 nan 8.250 nan 0.000 0.539 224 I N 1.238 121.767 120.570 -0.068 0.000 2.226 224 I HA -0.311 3.853 4.170 -0.010 0.000 0.245 224 I C 2.219 178.346 176.117 0.015 0.000 1.100 224 I CA 1.463 62.702 61.300 -0.100 0.000 1.374 224 I CB -0.098 37.669 38.000 -0.388 0.000 1.057 224 I HN 0.220 nan 8.210 nan 0.000 0.413 225 Q N 0.077 119.875 119.800 -0.004 0.000 2.167 225 Q HA -0.207 4.127 4.340 -0.010 0.000 0.202 225 Q C 2.267 178.293 176.000 0.045 0.000 0.970 225 Q CA 1.173 56.989 55.803 0.022 0.000 0.855 225 Q CB -0.153 28.587 28.738 0.004 0.000 0.911 225 Q HN 0.415 nan 8.270 nan 0.000 0.438 226 L N 0.663 121.915 121.223 0.047 0.000 1.994 226 L HA -0.175 4.159 4.340 -0.010 0.000 0.208 226 L C 1.946 178.868 176.870 0.087 0.000 1.071 226 L CA 1.655 56.532 54.840 0.062 0.000 0.745 226 L CB -0.486 41.611 42.059 0.063 0.000 0.892 226 L HN 0.158 nan 8.230 nan 0.000 0.431 227 L N -0.563 120.731 121.223 0.118 0.000 2.046 227 L HA -0.217 4.117 4.340 -0.010 0.000 0.208 227 L C 2.331 179.280 176.870 0.132 0.000 1.077 227 L CA 1.310 56.240 54.840 0.150 0.000 0.747 227 L CB -0.995 41.215 42.059 0.251 0.000 0.896 227 L HN 0.294 nan 8.230 nan 0.000 0.432 228 D N -0.099 120.380 120.400 0.131 0.000 2.116 228 D HA -0.246 4.389 4.640 -0.010 0.000 0.193 228 D C 1.911 178.257 176.300 0.077 0.000 0.998 228 D CA 1.480 55.544 54.000 0.106 0.000 0.836 228 D CB -0.278 40.573 40.800 0.086 0.000 0.951 228 D HN 0.377 nan 8.370 nan 0.000 0.449 229 N N -0.800 117.941 118.700 0.069 0.000 2.333 229 N HA -0.060 4.674 4.740 -0.010 0.000 0.178 229 N C 1.452 176.999 175.510 0.061 0.000 1.018 229 N CA 0.369 53.454 53.050 0.059 0.000 0.882 229 N CB 0.163 38.682 38.487 0.053 0.000 0.984 229 N HN -0.009 nan 8.380 nan 0.000 0.434 230 M N 0.795 120.436 119.600 0.069 0.000 2.476 230 M HA 0.057 4.531 4.480 -0.010 0.000 0.262 230 M C 2.041 178.375 176.300 0.055 0.000 1.111 230 M CA 0.200 55.540 55.300 0.067 0.000 1.127 230 M CB -0.895 31.751 32.600 0.077 0.000 1.376 230 M HN 0.204 nan 8.290 nan 0.000 0.465 231 L N 0.501 121.759 121.223 0.057 0.000 2.081 231 L HA -0.270 4.064 4.340 -0.010 0.000 0.212 231 L C 1.697 178.581 176.870 0.025 0.000 1.080 231 L CA 1.753 56.618 54.840 0.042 0.000 0.754 231 L CB -0.250 41.838 42.059 0.048 0.000 0.893 231 L HN 0.331 nan 8.230 nan 0.000 0.433 232 Q N -0.737 119.080 119.800 0.028 0.000 2.482 232 Q HA -0.055 4.279 4.340 -0.010 0.000 0.209 232 Q C 1.558 177.567 176.000 0.016 0.000 0.961 232 Q CA 0.642 56.456 55.803 0.018 0.000 0.945 232 Q CB 0.063 28.814 28.738 0.021 0.000 1.012 232 Q HN 0.485 nan 8.270 nan 0.000 0.515 233 R N -0.201 120.314 120.500 0.024 0.000 2.404 233 R HA 0.325 4.659 4.340 -0.010 0.000 0.237 233 R C 0.624 176.938 176.300 0.024 0.000 0.907 233 R CA 0.042 56.158 56.100 0.027 0.000 1.063 233 R CB 0.499 30.824 30.300 0.041 0.000 1.134 233 R HN 0.256 nan 8.270 nan 0.000 0.529 234 I N -2.658 117.922 120.570 0.017 0.000 2.982 234 I HA 0.420 4.584 4.170 -0.010 0.000 0.312 234 I C -0.274 175.824 176.117 -0.031 0.000 1.041 234 I CA -0.824 60.484 61.300 0.014 0.000 1.053 234 I CB 1.925 39.944 38.000 0.032 0.000 1.248 234 I HN -0.221 nan 8.210 nan 0.000 0.471 235 D N 0.382 120.752 120.400 -0.050 0.000 2.470 235 D HA 0.140 4.775 4.640 -0.010 0.000 0.238 235 D C -0.646 175.424 176.300 -0.384 0.000 1.054 235 D CA 1.018 54.888 54.000 -0.216 0.000 0.896 235 D CB 0.696 41.356 40.800 -0.233 0.000 1.118 235 D HN 0.444 nan 8.370 nan 0.000 0.497 236 Y N 0.240 120.515 120.300 -0.042 0.000 2.512 236 Y HA 0.484 5.028 4.550 -0.010 0.000 0.348 236 Y C -0.772 175.075 175.900 -0.088 0.000 0.990 236 Y CA -1.150 56.908 58.100 -0.070 0.000 1.033 236 Y CB 2.310 40.719 38.460 -0.086 0.000 1.259 236 Y HN -0.258 nan 8.280 nan 0.000 0.461 237 L N 4.345 125.597 121.223 0.049 0.000 2.406 237 L HA 0.585 4.919 4.340 -0.010 0.000 0.270 237 L C -1.907 174.868 176.870 -0.158 0.000 0.982 237 L CA -0.580 54.230 54.840 -0.051 0.000 0.843 237 L CB 0.968 42.991 42.059 -0.059 0.000 1.225 237 L HN 0.558 nan 8.230 nan 0.000 0.412 238 L N 6.333 127.393 121.223 -0.271 0.000 2.272 238 L HA 0.558 4.892 4.340 -0.010 0.000 0.289 238 L C -0.509 176.134 176.870 -0.378 0.000 1.032 238 L CA -0.453 54.048 54.840 -0.565 0.000 0.810 238 L CB 1.470 42.949 42.059 -0.966 0.000 1.205 238 L HN 0.531 nan 8.230 nan 0.000 0.422 239 I N 2.307 122.717 120.570 -0.267 0.000 2.404 239 I HA 0.648 4.812 4.170 -0.010 0.000 0.293 239 I C 0.525 176.676 176.117 0.058 0.000 0.992 239 I CA -0.218 61.010 61.300 -0.120 0.000 1.149 239 I CB 1.940 39.783 38.000 -0.263 0.000 1.315 239 I HN 0.690 nan 8.210 nan 0.000 0.446 240 G N 2.787 111.635 108.800 0.080 0.000 3.135 240 G HA2 0.740 4.695 3.960 -0.010 0.000 0.278 240 G HA3 0.740 4.695 3.960 -0.010 0.000 0.278 240 G C -0.148 174.766 174.900 0.023 0.000 1.302 240 G CA -0.389 44.777 45.100 0.110 0.000 0.880 240 G HN 0.986 nan 8.290 nan 0.000 0.574 241 G N -1.118 107.704 108.800 0.036 0.000 2.641 241 G HA2 0.240 4.194 3.960 -0.010 0.000 0.254 241 G HA3 0.240 4.194 3.960 -0.010 0.000 0.254 241 G C 1.295 176.072 174.900 -0.206 0.000 1.315 241 G CA 1.041 46.152 45.100 0.017 0.000 0.907 241 G HN 1.920 nan 8.290 nan 0.000 0.572 242 A N -0.852 121.921 122.820 -0.078 0.000 2.119 242 A HA 0.246 4.561 4.320 -0.010 0.000 0.217 242 A C 2.409 179.898 177.584 -0.158 0.000 1.153 242 A CA 2.272 54.232 52.037 -0.128 0.000 0.692 242 A CB -0.336 18.778 19.000 0.190 0.000 0.799 242 A HN 1.465 nan 8.150 nan 0.000 0.458 243 M N -0.096 119.475 119.600 -0.048 0.000 2.149 243 M HA -0.185 4.289 4.480 -0.010 0.000 0.261 243 M C 2.085 178.475 176.300 0.151 0.000 1.064 243 M CA 1.842 57.196 55.300 0.089 0.000 1.102 243 M CB -0.233 32.446 32.600 0.131 0.000 1.369 243 M HN 0.392 nan 8.290 nan 0.000 0.408 244 A N -0.258 122.511 122.820 -0.084 0.000 1.972 244 A HA -0.173 4.141 4.320 -0.010 0.000 0.219 244 A C 1.636 179.281 177.584 0.102 0.000 1.169 244 A CA 1.405 53.430 52.037 -0.021 0.000 0.635 244 A CB -1.121 17.782 19.000 -0.163 0.000 0.810 244 A HN 0.709 nan 8.150 nan 0.000 0.446 245 Y N 0.517 120.956 120.300 0.231 0.000 2.293 245 Y HA -0.102 4.442 4.550 -0.010 0.000 0.291 245 Y C 2.801 178.803 175.900 0.169 0.000 1.137 245 Y CA 1.122 59.323 58.100 0.167 0.000 1.202 245 Y CB -1.594 36.919 38.460 0.088 0.000 0.990 245 Y HN 0.237 nan 8.280 nan 0.000 0.537 246 T N 0.319 115.028 114.554 0.258 0.000 2.746 246 T HA -0.158 4.186 4.350 -0.010 0.000 0.267 246 T C 1.673 176.431 174.700 0.097 0.000 1.039 246 T CA 1.470 63.646 62.100 0.126 0.000 1.142 246 T CB -0.599 68.282 68.868 0.022 0.000 0.866 246 T HN 0.169 nan 8.240 nan 0.000 0.444 247 F N 1.046 121.084 119.950 0.146 0.000 2.113 247 F HA 0.076 4.597 4.527 -0.010 0.000 0.297 247 F C 2.177 178.084 175.800 0.179 0.000 1.103 247 F CA 0.857 58.941 58.000 0.140 0.000 1.248 247 F CB -0.594 38.478 39.000 0.121 0.000 0.999 247 F HN 0.053 nan 8.300 nan 0.000 0.475 248 L N -0.063 121.415 121.223 0.424 0.000 2.046 248 L HA -0.247 4.087 4.340 -0.010 0.000 0.208 248 L C 2.467 179.556 176.870 0.365 0.000 1.077 248 L CA 1.521 56.620 54.840 0.432 0.000 0.747 248 L CB -0.655 41.646 42.059 0.404 0.000 0.896 248 L HN 0.118 nan 8.230 nan 0.000 0.432 249 K N 0.403 120.962 120.400 0.266 0.000 2.026 249 K HA -0.178 4.136 4.320 -0.010 0.000 0.208 249 K C 2.182 178.854 176.600 0.120 0.000 1.048 249 K CA 1.315 57.707 56.287 0.174 0.000 0.929 249 K CB -0.105 32.474 32.500 0.132 0.000 0.713 249 K HN 0.249 nan 8.250 nan 0.000 0.439 250 A N 1.085 123.969 122.820 0.107 0.000 1.908 250 A HA -0.225 4.089 4.320 -0.010 0.000 0.218 250 A C 1.969 179.588 177.584 0.058 0.000 1.181 250 A CA 1.622 53.693 52.037 0.056 0.000 0.627 250 A CB -0.526 18.482 19.000 0.014 0.000 0.818 250 A HN 0.500 nan 8.150 nan 0.000 0.445 251 Q N -2.159 117.705 119.800 0.107 0.000 2.291 251 Q HA 0.147 4.481 4.340 -0.010 0.000 0.205 251 Q C 1.260 177.219 176.000 -0.069 0.000 0.970 251 Q CA 0.797 56.634 55.803 0.057 0.000 0.876 251 Q CB -0.016 28.814 28.738 0.153 0.000 0.935 251 Q HN 0.914 nan 8.270 nan 0.000 0.455 252 G N -1.173 107.596 108.800 -0.050 0.000 2.198 252 G HA2 -0.181 3.773 3.960 -0.010 0.000 0.156 252 G HA3 -0.181 3.773 3.960 -0.010 0.000 0.156 252 G C -0.515 174.292 174.900 -0.155 0.000 1.012 252 G CA -0.678 44.347 45.100 -0.126 0.000 0.692 252 G HN 0.150 nan 8.290 nan 0.000 0.492 253 Y N 1.735 122.081 120.300 0.077 0.000 2.307 253 Y HA 0.615 5.159 4.550 -0.010 0.000 0.324 253 Y C 1.164 177.101 175.900 0.062 0.000 1.238 253 Y CA -0.126 58.022 58.100 0.079 0.000 1.280 253 Y CB 1.287 39.817 38.460 0.117 0.000 1.248 253 Y HN 0.067 nan 8.280 nan 0.000 0.508 254 S N 2.996 118.832 115.700 0.227 0.000 2.523 254 S HA 0.243 4.707 4.470 -0.010 0.000 0.275 254 S C 0.830 175.476 174.600 0.077 0.000 1.281 254 S CA -0.602 57.666 58.200 0.114 0.000 1.050 254 S CB -0.045 63.201 63.200 0.078 0.000 0.937 254 S HN 0.664 nan 8.310 nan 0.000 0.492 255 I N -0.000 120.585 120.570 0.026 0.000 4.081 255 I HA 0.461 4.625 4.170 -0.010 0.000 0.333 255 I C 1.003 177.046 176.117 -0.124 0.000 1.413 255 I CA -0.320 60.934 61.300 -0.076 0.000 1.110 255 I CB -0.625 37.351 38.000 -0.041 0.000 1.082 255 I HN 0.754 nan 8.210 nan 0.000 0.402 256 G N 3.106 111.873 108.800 -0.055 0.000 2.611 256 G HA2 -0.332 3.622 3.960 -0.010 0.000 0.301 256 G HA3 -0.332 3.622 3.960 -0.010 0.000 0.301 256 G C 0.562 175.429 174.900 -0.054 0.000 1.233 256 G CA 0.603 45.678 45.100 -0.043 0.000 0.993 256 G HN 0.360 nan 8.290 nan 0.000 0.553 257 K N 1.384 121.746 120.400 -0.064 0.000 2.446 257 K HA 0.336 4.650 4.320 -0.010 0.000 0.203 257 K C 0.977 177.527 176.600 -0.082 0.000 1.027 257 K CA 0.288 56.539 56.287 -0.060 0.000 1.166 257 K CB 0.221 32.689 32.500 -0.053 0.000 0.869 257 K HN 0.381 nan 8.250 nan 0.000 0.504 258 S N 1.755 117.361 115.700 -0.156 0.000 2.568 258 S HA 0.018 4.482 4.470 -0.010 0.000 0.282 258 S C 0.443 175.018 174.600 -0.042 0.000 1.338 258 S CA -0.107 57.952 58.200 -0.234 0.000 1.045 258 S CB 1.018 63.807 63.200 -0.686 0.000 0.873 258 S HN 0.198 nan 8.310 nan 0.000 0.516 259 K N 0.850 121.298 120.400 0.080 0.000 2.451 259 K HA 0.239 4.553 4.320 -0.010 0.000 0.280 259 K C -0.247 176.484 176.600 0.218 0.000 1.020 259 K CA -0.139 56.231 56.287 0.139 0.000 1.008 259 K CB -0.029 32.568 32.500 0.161 0.000 0.917 259 K HN 0.732 nan 8.250 nan 0.000 0.478 260 C N 2.807 122.186 119.300 0.131 0.000 3.321 260 C HA 0.431 4.885 4.460 -0.010 0.000 0.329 260 C C -1.788 173.244 174.990 0.070 0.000 1.394 260 C CA -0.619 58.479 59.018 0.133 0.000 1.291 260 C CB 1.504 29.327 27.740 0.137 0.000 1.606 260 C HN 0.957 nan 8.230 nan 0.000 0.463 261 E N 1.526 121.757 120.200 0.052 0.000 2.207 261 E HA 0.182 4.526 4.350 -0.010 0.000 0.250 261 E C 0.333 176.941 176.600 0.014 0.000 0.890 261 E CA -0.110 56.303 56.400 0.021 0.000 0.749 261 E CB 1.515 31.217 29.700 0.003 0.000 1.193 261 E HN 0.744 nan 8.360 nan 0.000 0.423 262 E N 1.879 122.088 120.200 0.014 0.000 2.209 262 E HA -0.184 4.160 4.350 -0.010 0.000 0.196 262 E C 1.535 178.139 176.600 0.006 0.000 0.993 262 E CA 1.473 57.880 56.400 0.012 0.000 0.819 262 E CB 0.221 29.927 29.700 0.010 0.000 0.745 262 E HN 0.440 nan 8.360 nan 0.000 0.477 263 S N -0.331 115.370 115.700 0.001 0.000 2.555 263 S HA 0.007 4.471 4.470 -0.010 0.000 0.230 263 S C 1.311 175.914 174.600 0.004 0.000 0.978 263 S CA 0.355 58.555 58.200 -0.001 0.000 0.934 263 S CB 0.184 63.379 63.200 -0.009 0.000 0.766 263 S HN 0.046 nan 8.310 nan 0.000 0.533 264 K N 0.658 121.060 120.400 0.003 0.000 2.478 264 K HA 0.422 4.737 4.320 -0.010 0.000 0.205 264 K C 1.076 177.688 176.600 0.021 0.000 1.033 264 K CA -0.104 56.197 56.287 0.023 0.000 1.091 264 K CB -0.014 32.472 32.500 -0.024 0.000 0.844 264 K HN 0.376 nan 8.250 nan 0.000 0.507 265 L N 0.577 121.800 121.223 0.000 0.000 2.046 265 L HA -0.149 4.185 4.340 -0.010 0.000 0.208 265 L C 2.049 178.902 176.870 -0.028 0.000 1.077 265 L CA 1.505 56.331 54.840 -0.024 0.000 0.747 265 L CB -0.231 41.826 42.059 -0.004 0.000 0.896 265 L HN 0.227 nan 8.230 nan 0.000 0.432 266 E N -0.279 119.924 120.200 0.005 0.000 2.077 266 E HA -0.256 4.088 4.350 -0.010 0.000 0.193 266 E C 2.039 178.626 176.600 -0.021 0.000 0.989 266 E CA 1.420 57.819 56.400 -0.002 0.000 0.800 266 E CB -0.215 29.497 29.700 0.020 0.000 0.746 266 E HN 0.379 nan 8.360 nan 0.000 0.452 267 F N 1.769 121.670 119.950 -0.082 0.000 2.095 267 F HA -0.232 4.290 4.527 -0.010 0.000 0.298 267 F C 2.229 177.950 175.800 -0.132 0.000 1.104 267 F CA 1.562 59.512 58.000 -0.084 0.000 1.232 267 F CB -0.385 38.562 39.000 -0.089 0.000 0.987 267 F HN -0.054 nan 8.300 nan 0.000 0.475 268 A N 0.843 123.477 122.820 -0.309 0.000 1.883 268 A HA -0.227 4.087 4.320 -0.010 0.000 0.217 268 A C 2.358 179.779 177.584 -0.272 0.000 1.186 268 A CA 1.977 53.649 52.037 -0.608 0.000 0.624 268 A CB -0.829 17.701 19.000 -0.783 0.000 0.822 268 A HN 0.501 nan 8.150 nan 0.000 0.444 269 R N -0.424 119.978 120.500 -0.162 0.000 2.096 269 R HA -0.063 4.271 4.340 -0.010 0.000 0.235 269 R C 2.519 178.759 176.300 -0.100 0.000 1.127 269 R CA 1.481 57.540 56.100 -0.069 0.000 0.968 269 R CB -0.344 29.932 30.300 -0.041 0.000 0.861 269 R HN 0.527 nan 8.270 nan 0.000 0.440 270 S N 1.232 116.822 115.700 -0.183 0.000 2.368 270 S HA -0.074 4.390 4.470 -0.010 0.000 0.224 270 S C 1.791 176.261 174.600 -0.217 0.000 1.029 270 S CA 0.683 58.774 58.200 -0.182 0.000 0.988 270 S CB -0.202 62.880 63.200 -0.197 0.000 0.838 270 S HN 0.236 nan 8.310 nan 0.000 0.462 271 L N 1.953 122.946 121.223 -0.384 0.000 2.017 271 L HA -0.058 4.276 4.340 -0.010 0.000 0.208 271 L C 2.003 178.847 176.870 -0.043 0.000 1.073 271 L CA 1.775 56.458 54.840 -0.262 0.000 0.745 271 L CB -1.104 40.762 42.059 -0.321 0.000 0.894 271 L HN 0.351 nan 8.230 nan 0.000 0.432 272 L N -0.006 121.239 121.223 0.037 0.000 2.079 272 L HA -0.265 4.069 4.340 -0.010 0.000 0.210 272 L C 2.635 179.512 176.870 0.012 0.000 1.081 272 L CA 1.505 56.382 54.840 0.062 0.000 0.752 272 L CB -0.610 41.519 42.059 0.117 0.000 0.896 272 L HN 0.266 nan 8.230 nan 0.000 0.433 273 K N 0.839 121.232 120.400 -0.012 0.000 2.026 273 K HA -0.162 4.152 4.320 -0.010 0.000 0.208 273 K C 2.017 178.605 176.600 -0.020 0.000 1.048 273 K CA 1.555 57.832 56.287 -0.017 0.000 0.929 273 K CB -0.071 32.412 32.500 -0.027 0.000 0.713 273 K HN 0.083 nan 8.250 nan 0.000 0.439 274 K N -0.135 120.245 120.400 -0.032 0.000 2.063 274 K HA -0.102 4.212 4.320 -0.010 0.000 0.208 274 K C 2.145 178.736 176.600 -0.016 0.000 1.048 274 K CA 1.310 57.583 56.287 -0.024 0.000 0.928 274 K CB -0.287 32.196 32.500 -0.029 0.000 0.713 274 K HN 0.261 nan 8.250 nan 0.000 0.442 275 A N 1.759 124.570 122.820 -0.014 0.000 1.902 275 A HA -0.220 4.094 4.320 -0.010 0.000 0.217 275 A C 1.952 179.523 177.584 -0.022 0.000 1.181 275 A CA 1.539 53.567 52.037 -0.015 0.000 0.623 275 A CB -0.399 18.593 19.000 -0.014 0.000 0.818 275 A HN 0.301 nan 8.150 nan 0.000 0.443 276 E N -0.218 119.972 120.200 -0.015 0.000 2.051 276 E HA -0.206 4.138 4.350 -0.010 0.000 0.192 276 E C 1.568 178.157 176.600 -0.019 0.000 0.991 276 E CA 1.264 57.654 56.400 -0.016 0.000 0.799 276 E CB -0.273 29.423 29.700 -0.007 0.000 0.748 276 E HN 0.543 nan 8.360 nan 0.000 0.449 277 D N 0.377 120.767 120.400 -0.016 0.000 2.123 277 D HA -0.143 4.491 4.640 -0.010 0.000 0.196 277 D C 1.628 177.917 176.300 -0.018 0.000 0.992 277 D CA 1.086 55.077 54.000 -0.015 0.000 0.833 277 D CB -0.177 40.616 40.800 -0.012 0.000 0.954 277 D HN 0.078 nan 8.370 nan 0.000 0.455 278 R N 0.369 120.857 120.500 -0.020 0.000 2.313 278 R HA 0.120 4.454 4.340 -0.010 0.000 0.199 278 R C 0.249 176.526 176.300 -0.038 0.000 0.958 278 R CA 0.040 56.126 56.100 -0.024 0.000 1.047 278 R CB 0.183 30.472 30.300 -0.018 0.000 0.955 278 R HN 0.094 nan 8.270 nan 0.000 0.481 279 K N -0.128 120.247 120.400 -0.042 0.000 3.129 279 K HA -0.131 4.183 4.320 -0.010 0.000 0.273 279 K C -0.703 175.840 176.600 -0.096 0.000 1.123 279 K CA 0.447 56.698 56.287 -0.061 0.000 0.800 279 K CB -1.892 30.573 32.500 -0.057 0.000 1.238 279 K HN 0.018 nan 8.250 nan 0.000 0.492 280 V N 1.682 121.544 119.914 -0.086 0.000 2.465 280 V HA 0.060 4.175 4.120 -0.010 0.000 0.279 280 V C 0.782 176.809 176.094 -0.112 0.000 1.045 280 V CA -0.197 62.033 62.300 -0.116 0.000 0.938 280 V CB 1.493 33.274 31.823 -0.069 0.000 0.986 280 V HN 0.166 nan 8.190 nan 0.000 0.467 281 Q N 3.408 123.104 119.800 -0.174 0.000 2.337 281 Q HA 0.393 4.727 4.340 -0.010 0.000 0.255 281 Q C -0.785 175.217 176.000 0.004 0.000 0.997 281 Q CA -0.289 55.467 55.803 -0.077 0.000 0.925 281 Q CB 1.564 30.252 28.738 -0.083 0.000 1.212 281 Q HN 0.596 nan 8.270 nan 0.000 0.436 282 V N 5.206 125.115 119.914 -0.008 0.000 2.439 282 V HA 0.422 4.536 4.120 -0.010 0.000 0.282 282 V C 0.017 176.101 176.094 -0.016 0.000 1.039 282 V CA -0.412 61.867 62.300 -0.036 0.000 0.913 282 V CB 1.113 32.898 31.823 -0.064 0.000 0.983 282 V HN 0.642 nan 8.190 nan 0.000 0.460 283 I N 5.894 126.433 120.570 -0.051 0.000 2.466 283 I HA 0.476 4.640 4.170 -0.010 0.000 0.289 283 I C -0.582 175.550 176.117 0.025 0.000 1.026 283 I CA -0.348 60.959 61.300 0.012 0.000 1.078 283 I CB 1.844 39.866 38.000 0.037 0.000 1.249 283 I HN 0.387 nan 8.210 nan 0.000 0.429 284 L N 6.582 127.856 121.223 0.085 0.000 2.331 284 L HA 0.600 4.934 4.340 -0.010 0.000 0.268 284 L C -2.320 174.629 176.870 0.132 0.000 1.015 284 L CA -1.891 53.008 54.840 0.100 0.000 0.807 284 L CB 1.477 43.571 42.059 0.058 0.000 1.293 284 L HN 0.271 nan 8.230 nan 0.000 0.451 285 P HA 0.044 nan 4.420 nan 0.000 0.268 285 P C 0.222 177.384 177.300 -0.230 0.000 1.205 285 P CA 0.205 63.225 63.100 -0.133 0.000 0.771 285 P CB 0.357 31.991 31.700 -0.111 0.000 0.858 286 I N -0.874 119.522 120.570 -0.290 0.000 4.018 286 I HA 0.353 4.518 4.170 -0.010 0.000 0.337 286 I C -0.367 175.559 176.117 -0.318 0.000 1.327 286 I CA -0.136 61.008 61.300 -0.259 0.000 1.100 286 I CB 0.052 37.960 38.000 -0.154 0.000 1.025 286 I HN 0.167 nan 8.210 nan 0.000 0.396 287 D N -0.605 119.508 120.400 -0.479 0.000 2.694 287 D HA 0.373 5.007 4.640 -0.010 0.000 0.260 287 D C -1.222 174.729 176.300 -0.582 0.000 1.250 287 D CA -0.439 53.302 54.000 -0.431 0.000 0.763 287 D CB 1.113 41.795 40.800 -0.196 0.000 1.311 287 D HN 0.099 nan 8.370 nan 0.000 0.420 288 H N -1.274 117.788 119.070 -0.013 0.000 2.980 288 H HA 0.568 5.118 4.556 -0.010 0.000 0.367 288 H C -0.842 174.504 175.328 0.029 0.000 1.206 288 H CA -0.877 55.186 56.048 0.025 0.000 1.126 288 H CB 2.070 31.854 29.762 0.037 0.000 1.838 288 H HN 0.183 nan 8.280 nan 0.000 0.552 289 V N 2.178 122.212 119.914 0.199 0.000 2.370 289 V HA 0.301 4.415 4.120 -0.010 0.000 0.283 289 V C 0.503 176.671 176.094 0.123 0.000 1.023 289 V CA -0.423 61.975 62.300 0.164 0.000 0.857 289 V CB 0.615 32.560 31.823 0.203 0.000 0.985 289 V HN 0.933 nan 8.190 nan 0.000 0.443 290 C N 3.358 122.734 119.300 0.126 0.000 3.154 290 C HA 0.974 5.428 4.460 -0.010 0.000 0.312 290 C C -0.629 174.506 174.990 0.242 0.000 1.349 290 C CA -0.668 58.408 59.018 0.097 0.000 1.518 290 C CB 1.738 29.526 27.740 0.079 0.000 1.934 290 C HN 0.935 nan 8.230 nan 0.000 0.462 291 H N -1.192 117.909 119.070 0.052 0.000 2.990 291 H HA 0.514 5.064 4.556 -0.010 0.000 0.336 291 H C 0.778 176.020 175.328 -0.144 0.000 1.306 291 H CA 0.483 56.554 56.048 0.038 0.000 1.118 291 H CB 1.840 31.623 29.762 0.036 0.000 1.856 291 H HN 0.903 nan 8.280 nan 0.000 0.538 292 T N -1.004 112.965 114.554 -0.976 0.000 3.118 292 T HA 0.137 4.481 4.350 -0.010 0.000 0.260 292 T C 0.201 174.588 174.700 -0.523 0.000 1.139 292 T CA 0.847 62.454 62.100 -0.821 0.000 1.085 292 T CB -0.166 68.254 68.868 -0.746 0.000 0.934 292 T HN 0.614 nan 8.240 nan 0.000 0.518 293 E N -0.730 119.175 120.200 -0.492 0.000 2.437 293 E HA 0.362 4.706 4.350 -0.010 0.000 0.280 293 E C -1.535 175.123 176.600 0.096 0.000 1.044 293 E CA -1.202 55.126 56.400 -0.120 0.000 0.826 293 E CB 0.238 29.892 29.700 -0.077 0.000 1.358 293 E HN -0.014 nan 8.360 nan 0.000 0.459 294 F N 1.712 121.665 119.950 0.005 0.000 2.662 294 F HA 0.327 4.848 4.527 -0.010 0.000 0.365 294 F C -0.538 175.334 175.800 0.121 0.000 1.222 294 F CA 0.346 58.373 58.000 0.045 0.000 1.315 294 F CB -0.384 38.628 39.000 0.020 0.000 1.711 294 F HN 0.267 nan 8.300 nan 0.000 0.651 295 K N 1.598 122.079 120.400 0.135 0.000 2.536 295 K HA 0.694 5.008 4.320 -0.010 0.000 0.269 295 K C -1.043 175.676 176.600 0.200 0.000 0.965 295 K CA -1.215 55.163 56.287 0.150 0.000 0.860 295 K CB 1.756 34.366 32.500 0.183 0.000 1.423 295 K HN 0.129 nan 8.250 nan 0.000 0.438 296 A N 1.207 124.067 122.820 0.068 0.000 2.363 296 A HA 0.533 4.847 4.320 -0.010 0.000 0.270 296 A C -0.710 176.776 177.584 -0.164 0.000 1.121 296 A CA -0.357 51.622 52.037 -0.097 0.000 0.800 296 A CB 0.732 19.613 19.000 -0.198 0.000 1.052 296 A HN 0.379 nan 8.150 nan 0.000 0.493 297 V N 2.116 121.868 119.914 -0.271 0.000 2.925 297 V HA 0.319 4.433 4.120 -0.010 0.000 0.311 297 V C 0.109 176.067 176.094 -0.226 0.000 1.104 297 V CA -0.546 61.591 62.300 -0.272 0.000 0.954 297 V CB 2.033 33.564 31.823 -0.487 0.000 1.022 297 V HN 0.985 nan 8.190 nan 0.000 0.427 298 D N 2.194 122.500 120.400 -0.156 0.000 2.144 298 D HA -0.019 4.615 4.640 -0.010 0.000 0.199 298 D C 0.650 176.894 176.300 -0.094 0.000 0.984 298 D CA 1.608 55.535 54.000 -0.123 0.000 0.834 298 D CB 0.284 41.033 40.800 -0.085 0.000 0.955 298 D HN 0.501 nan 8.370 nan 0.000 0.465 299 S N 1.310 116.967 115.700 -0.072 0.000 2.060 299 S HA 0.321 4.785 4.470 -0.010 0.000 0.156 299 S C -2.421 172.179 174.600 0.001 0.000 1.690 299 S CA -1.105 57.077 58.200 -0.029 0.000 1.238 299 S CB 1.749 64.942 63.200 -0.013 0.000 1.150 299 S HN 0.027 nan 8.310 nan 0.000 0.437 300 P HA 0.121 nan 4.420 nan 0.000 0.270 300 P C -0.123 177.252 177.300 0.124 0.000 1.223 300 P CA -0.633 62.532 63.100 0.108 0.000 0.785 300 P CB 0.535 32.374 31.700 0.233 0.000 0.923 301 L N 2.033 123.360 121.223 0.173 0.000 2.416 301 L HA 0.310 4.644 4.340 -0.010 0.000 0.272 301 L C -0.531 176.392 176.870 0.088 0.000 1.161 301 L CA -0.018 54.891 54.840 0.115 0.000 0.845 301 L CB 0.000 42.121 42.059 0.103 0.000 1.119 301 L HN 0.222 nan 8.230 nan 0.000 0.464 302 I N 4.036 124.636 120.570 0.051 0.000 2.389 302 I HA 0.256 4.420 4.170 -0.010 0.000 0.288 302 I C 0.332 176.462 176.117 0.021 0.000 0.999 302 I CA -0.576 60.751 61.300 0.045 0.000 1.129 302 I CB 1.911 39.929 38.000 0.031 0.000 1.288 302 I HN 0.640 nan 8.210 nan 0.000 0.444 303 T N 1.132 115.706 114.554 0.034 0.000 2.882 303 T HA 0.237 4.581 4.350 -0.010 0.000 0.287 303 T C 0.784 175.481 174.700 -0.005 0.000 1.014 303 T CA -0.532 61.580 62.100 0.021 0.000 1.049 303 T CB 1.840 70.757 68.868 0.082 0.000 1.001 303 T HN 0.473 nan 8.240 nan 0.000 0.525 304 E N 0.987 121.182 120.200 -0.009 0.000 2.230 304 E HA 0.081 4.425 4.350 -0.010 0.000 0.192 304 E C 0.523 177.101 176.600 -0.036 0.000 0.987 304 E CA 0.816 57.204 56.400 -0.020 0.000 0.841 304 E CB 0.081 29.776 29.700 -0.010 0.000 0.783 304 E HN 0.922 nan 8.360 nan 0.000 0.481 305 D N -2.229 118.152 120.400 -0.032 0.000 2.958 305 D HA 0.050 4.684 4.640 -0.010 0.000 0.306 305 D C 0.810 177.047 176.300 -0.105 0.000 1.226 305 D CA -0.412 53.545 54.000 -0.073 0.000 1.032 305 D CB -0.116 40.665 40.800 -0.032 0.000 1.400 305 D HN -0.380 nan 8.370 nan 0.000 0.587 306 Q N -0.340 119.330 119.800 -0.216 0.000 2.234 306 Q HA 0.068 4.402 4.340 -0.010 0.000 0.206 306 Q C 0.020 176.052 176.000 0.053 0.000 0.980 306 Q CA 0.955 56.595 55.803 -0.271 0.000 0.869 306 Q CB -0.338 27.739 28.738 -1.102 0.000 0.912 306 Q HN 0.330 nan 8.270 nan 0.000 0.436 307 N N 0.695 119.432 118.700 0.063 0.000 2.513 307 N HA 0.131 4.865 4.740 -0.010 0.000 0.268 307 N C -0.562 174.997 175.510 0.082 0.000 1.180 307 N CA 0.313 53.439 53.050 0.127 0.000 0.948 307 N CB 0.876 39.450 38.487 0.144 0.000 1.083 307 N HN 0.134 nan 8.380 nan 0.000 0.455 308 I N 3.014 123.587 120.570 0.005 0.000 2.404 308 I HA 0.280 4.444 4.170 -0.010 0.000 0.293 308 I C -2.100 173.986 176.117 -0.052 0.000 0.992 308 I CA -2.217 59.038 61.300 -0.075 0.000 1.149 308 I CB 1.806 39.666 38.000 -0.233 0.000 1.315 308 I HN 0.186 nan 8.210 nan 0.000 0.446 309 P HA 0.016 nan 4.420 nan 0.000 0.266 309 P C -0.553 176.762 177.300 0.024 0.000 1.195 309 P CA -0.191 62.863 63.100 -0.078 0.000 0.768 309 P CB 0.484 32.002 31.700 -0.303 0.000 0.838 310 E N 1.541 121.764 120.200 0.038 0.000 2.415 310 E HA 0.306 4.651 4.350 -0.010 0.000 0.262 310 E C 1.391 178.057 176.600 0.111 0.000 1.038 310 E CA 1.492 57.921 56.400 0.049 0.000 0.921 310 E CB -0.377 29.342 29.700 0.032 0.000 0.950 310 E HN 0.682 nan 8.360 nan 0.000 0.438 311 G N 2.481 111.316 108.800 0.059 0.000 2.184 311 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.264 311 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.264 311 G C -0.247 174.619 174.900 -0.056 0.000 0.975 311 G CA 0.611 45.721 45.100 0.016 0.000 0.642 311 G HN 0.632 nan 8.290 nan 0.000 0.536 312 H N -0.399 118.625 119.070 -0.077 0.000 2.747 312 H HA 0.756 5.306 4.556 -0.010 0.000 0.371 312 H C 0.526 175.779 175.328 -0.125 0.000 1.161 312 H CA -0.289 55.703 56.048 -0.093 0.000 1.167 312 H CB 1.377 31.097 29.762 -0.069 0.000 1.732 312 H HN 0.471 nan 8.280 nan 0.000 0.544 313 M N 0.781 120.358 119.600 -0.037 0.000 2.321 313 M HA 0.792 5.266 4.480 -0.010 0.000 0.315 313 M C -0.808 175.392 176.300 -0.166 0.000 1.052 313 M CA -1.304 53.922 55.300 -0.124 0.000 0.936 313 M CB 2.237 34.800 32.600 -0.061 0.000 1.639 313 M HN 0.553 nan 8.290 nan 0.000 0.433 314 A N 3.921 126.527 122.820 -0.357 0.000 2.409 314 A HA 0.576 4.890 4.320 -0.010 0.000 0.262 314 A C 0.296 177.818 177.584 -0.104 0.000 1.113 314 A CA -0.560 51.300 52.037 -0.295 0.000 0.790 314 A CB 0.055 18.683 19.000 -0.619 0.000 1.046 314 A HN 1.087 nan 8.150 nan 0.000 0.496 315 L N 0.791 121.955 121.223 -0.099 0.000 2.817 315 L HA 0.334 4.668 4.340 -0.010 0.000 0.248 315 L C -0.041 176.833 176.870 0.007 0.000 1.133 315 L CA 0.168 54.888 54.840 -0.201 0.000 0.935 315 L CB 0.411 41.911 42.059 -0.932 0.000 1.266 315 L HN 0.728 nan 8.230 nan 0.000 0.535 316 D N -0.127 120.361 120.400 0.147 0.000 2.648 316 D HA 0.294 4.928 4.640 -0.010 0.000 0.244 316 D C -0.811 175.614 176.300 0.209 0.000 1.244 316 D CA -0.551 53.575 54.000 0.209 0.000 0.772 316 D CB 1.781 42.730 40.800 0.248 0.000 1.379 316 D HN 0.045 nan 8.370 nan 0.000 0.428 317 I N -0.312 120.343 120.570 0.141 0.000 2.696 317 I HA 0.636 4.800 4.170 -0.010 0.000 0.284 317 I C 0.999 177.113 176.117 -0.004 0.000 1.129 317 I CA -0.426 60.894 61.300 0.034 0.000 1.410 317 I CB 0.694 38.630 38.000 -0.106 0.000 1.399 317 I HN 0.236 nan 8.210 nan 0.000 0.579 318 G N 3.956 112.711 108.800 -0.075 0.000 2.588 318 G HA2 0.395 4.349 3.960 -0.010 0.000 0.281 318 G HA3 0.395 4.349 3.960 -0.010 0.000 0.281 318 G C -1.943 172.900 174.900 -0.095 0.000 1.236 318 G CA -1.217 43.846 45.100 -0.061 0.000 0.969 318 G HN 0.527 nan 8.290 nan 0.000 0.504 319 P HA -0.073 nan 4.420 nan 0.000 0.215 319 P C 1.671 178.913 177.300 -0.097 0.000 1.157 319 P CA 1.572 64.633 63.100 -0.064 0.000 0.868 319 P CB 0.164 31.840 31.700 -0.040 0.000 0.788 320 K N -1.146 119.189 120.400 -0.109 0.000 2.097 320 K HA -0.067 4.247 4.320 -0.010 0.000 0.206 320 K C 2.074 178.567 176.600 -0.177 0.000 1.049 320 K CA 1.656 57.872 56.287 -0.118 0.000 0.933 320 K CB -0.889 31.547 32.500 -0.107 0.000 0.717 320 K HN 0.140 nan 8.250 nan 0.000 0.442 321 T N 1.726 116.121 114.554 -0.264 0.000 2.737 321 T HA -0.081 4.263 4.350 -0.010 0.000 0.265 321 T C 1.914 176.295 174.700 -0.531 0.000 1.038 321 T CA 1.068 62.884 62.100 -0.473 0.000 1.144 321 T CB -0.192 68.326 68.868 -0.584 0.000 0.866 321 T HN 0.119 nan 8.240 nan 0.000 0.434 322 I N 1.002 121.371 120.570 -0.335 0.000 2.163 322 I HA -0.214 3.950 4.170 -0.010 0.000 0.243 322 I C 2.765 178.806 176.117 -0.126 0.000 1.085 322 I CA 1.535 62.709 61.300 -0.210 0.000 1.347 322 I CB -0.375 37.560 38.000 -0.107 0.000 1.044 322 I HN 0.363 nan 8.210 nan 0.000 0.408 323 E N 1.137 121.272 120.200 -0.108 0.000 2.058 323 E HA -0.293 4.051 4.350 -0.010 0.000 0.194 323 E C 2.250 178.823 176.600 -0.045 0.000 0.997 323 E CA 1.334 57.696 56.400 -0.064 0.000 0.801 323 E CB 0.061 29.726 29.700 -0.058 0.000 0.746 323 E HN 0.144 nan 8.360 nan 0.000 0.450 324 K N 0.028 120.396 120.400 -0.055 0.000 2.026 324 K HA -0.149 4.166 4.320 -0.010 0.000 0.208 324 K C 2.102 178.772 176.600 0.117 0.000 1.048 324 K CA 1.290 57.587 56.287 0.016 0.000 0.929 324 K CB -0.513 32.003 32.500 0.027 0.000 0.713 324 K HN 0.277 nan 8.250 nan 0.000 0.439 325 Y N 0.701 120.931 120.300 -0.118 0.000 2.181 325 Y HA -0.142 4.403 4.550 -0.010 0.000 0.288 325 Y C 2.514 178.315 175.900 -0.165 0.000 1.146 325 Y CA 0.314 58.322 58.100 -0.152 0.000 1.164 325 Y CB -1.020 37.343 38.460 -0.163 0.000 0.982 325 Y HN -0.214 nan 8.280 nan 0.000 0.515 326 V N 0.334 120.267 119.914 0.032 0.000 2.343 326 V HA -0.308 3.806 4.120 -0.010 0.000 0.247 326 V C 2.481 178.544 176.094 -0.051 0.000 1.051 326 V CA 2.191 64.473 62.300 -0.030 0.000 1.036 326 V CB -0.652 31.155 31.823 -0.027 0.000 0.654 326 V HN 0.421 nan 8.190 nan 0.000 0.451 327 Q N -0.287 119.486 119.800 -0.046 0.000 2.084 327 Q HA -0.214 4.120 4.340 -0.010 0.000 0.202 327 Q C 2.204 178.127 176.000 -0.127 0.000 0.978 327 Q CA 2.289 58.053 55.803 -0.065 0.000 0.844 327 Q CB -0.204 28.506 28.738 -0.047 0.000 0.898 327 Q HN 0.646 nan 8.270 nan 0.000 0.426 328 T N 1.544 115.993 114.554 -0.175 0.000 2.746 328 T HA -0.097 4.247 4.350 -0.010 0.000 0.267 328 T C 1.868 176.349 174.700 -0.365 0.000 1.039 328 T CA 1.381 63.258 62.100 -0.372 0.000 1.142 328 T CB -0.195 68.408 68.868 -0.442 0.000 0.866 328 T HN 0.292 nan 8.240 nan 0.000 0.444 329 I N 1.269 121.698 120.570 -0.234 0.000 2.361 329 I HA -0.108 4.056 4.170 -0.010 0.000 0.251 329 I C 2.750 178.796 176.117 -0.119 0.000 1.133 329 I CA 1.105 62.303 61.300 -0.171 0.000 1.413 329 I CB -0.534 37.388 38.000 -0.130 0.000 1.073 329 I HN 0.306 nan 8.210 nan 0.000 0.424 330 G N 0.673 109.409 108.800 -0.107 0.000 2.509 330 G HA2 -0.172 3.782 3.960 -0.010 0.000 0.218 330 G HA3 -0.172 3.782 3.960 -0.010 0.000 0.218 330 G C 1.588 176.428 174.900 -0.099 0.000 1.124 330 G CA 0.295 45.351 45.100 -0.073 0.000 0.776 330 G HN 0.379 nan 8.290 nan 0.000 0.547 331 K N -0.727 119.595 120.400 -0.131 0.000 2.404 331 K HA 0.185 4.499 4.320 -0.010 0.000 0.194 331 K C 0.165 176.739 176.600 -0.044 0.000 1.023 331 K CA -0.274 55.956 56.287 -0.095 0.000 1.094 331 K CB 0.414 32.848 32.500 -0.111 0.000 0.841 331 K HN 0.221 nan 8.250 nan 0.000 0.523 332 C N 0.776 120.043 119.300 -0.055 0.000 2.358 332 C HA 0.301 4.755 4.460 -0.010 0.000 0.354 332 C C 1.423 176.420 174.990 0.012 0.000 1.183 332 C CA -0.775 58.247 59.018 0.006 0.000 2.150 332 C CB 1.443 29.185 27.740 0.004 0.000 2.361 332 C HN 0.346 nan 8.230 nan 0.000 0.535 333 K N 0.100 120.519 120.400 0.033 0.000 2.354 333 K HA 0.166 4.480 4.320 -0.010 0.000 0.194 333 K C 0.137 176.763 176.600 0.044 0.000 1.045 333 K CA 0.540 56.847 56.287 0.034 0.000 1.026 333 K CB 0.365 32.883 32.500 0.031 0.000 0.866 333 K HN 0.588 nan 8.250 nan 0.000 0.530 334 S N -0.126 115.603 115.700 0.048 0.000 2.549 334 S HA 0.689 5.153 4.470 -0.010 0.000 0.280 334 S C -1.607 173.026 174.600 0.054 0.000 1.109 334 S CA -0.844 57.390 58.200 0.056 0.000 0.905 334 S CB 2.197 65.433 63.200 0.060 0.000 1.081 334 S HN 0.193 nan 8.310 nan 0.000 0.477 335 A N 2.044 124.899 122.820 0.059 0.000 2.437 335 A HA 0.795 5.109 4.320 -0.010 0.000 0.293 335 A C -1.406 176.236 177.584 0.095 0.000 1.038 335 A CA -0.449 51.622 52.037 0.057 0.000 0.708 335 A CB 0.796 19.811 19.000 0.025 0.000 1.251 335 A HN 0.722 nan 8.150 nan 0.000 0.409 336 I N 1.842 122.484 120.570 0.121 0.000 2.465 336 I HA 0.830 4.994 4.170 -0.010 0.000 0.291 336 I C -1.647 174.623 176.117 0.254 0.000 1.014 336 I CA -0.449 60.958 61.300 0.177 0.000 1.093 336 I CB 1.350 39.454 38.000 0.173 0.000 1.267 336 I HN 0.703 nan 8.210 nan 0.000 0.431 337 W N 8.492 129.814 121.300 0.038 0.000 2.781 337 W HA 0.563 5.218 4.660 -0.009 0.000 0.333 337 W C -1.787 174.749 176.519 0.028 0.000 1.047 337 W CA -1.010 56.344 57.345 0.015 0.000 1.236 337 W CB 1.421 30.874 29.460 -0.011 0.000 1.394 337 W HN 0.449 nan 8.180 nan 0.000 0.466 338 N N 4.170 122.981 118.700 0.185 0.000 2.480 338 N HA 0.542 5.276 4.740 -0.010 0.000 0.289 338 N C -0.654 174.846 175.510 -0.018 0.000 1.073 338 N CA -0.267 52.758 53.050 -0.042 0.000 0.885 338 N CB 1.980 40.492 38.487 0.043 0.000 1.421 338 N HN 0.798 nan 8.380 nan 0.000 0.503 339 G N 2.930 111.615 108.800 -0.191 0.000 3.209 339 G HA2 -0.133 3.821 3.960 -0.010 0.000 0.686 339 G HA3 -0.133 3.821 3.960 -0.010 0.000 0.686 339 G C -3.161 171.776 174.900 0.061 0.000 1.065 339 G CA -1.095 43.973 45.100 -0.052 0.000 0.812 339 G HN 0.307 nan 8.290 nan 0.000 0.573 340 P HA 0.201 nan 4.420 nan 0.000 0.272 340 P C 1.012 178.469 177.300 0.261 0.000 1.230 340 P CA -0.336 62.854 63.100 0.150 0.000 0.788 340 P CB 0.673 32.394 31.700 0.035 0.000 0.949 341 M N 0.000 119.786 119.600 0.310 0.000 2.558 341 M HA 0.175 4.649 4.480 -0.010 0.000 0.255 341 M C 1.198 177.614 176.300 0.193 0.000 1.113 341 M CA 0.820 56.259 55.300 0.232 0.000 1.097 341 M CB -0.914 31.803 32.600 0.194 0.000 1.426 341 M HN 0.568 nan 8.290 nan 0.000 0.488 342 G N -0.701 108.227 108.800 0.214 0.000 2.634 342 G HA2 0.109 4.063 3.960 -0.010 0.000 0.309 342 G HA3 0.109 4.063 3.960 -0.010 0.000 0.309 342 G C -0.842 174.197 174.900 0.232 0.000 1.299 342 G CA -0.531 44.699 45.100 0.217 0.000 0.798 342 G HN -0.636 nan 8.290 nan 0.000 0.490 343 V N 2.233 122.278 119.914 0.219 0.000 2.157 343 V HA 0.129 4.243 4.120 -0.010 0.000 0.241 343 V C 1.131 177.361 176.094 0.226 0.000 1.349 343 V CA -1.179 61.245 62.300 0.207 0.000 1.319 343 V CB -1.112 30.752 31.823 0.068 0.000 1.421 343 V HN -0.116 nan 8.190 nan 0.000 0.501 344 F N 6.285 126.277 119.950 0.071 0.000 2.250 344 F HA -0.162 4.359 4.527 -0.010 0.000 0.301 344 F C 2.095 177.898 175.800 0.006 0.000 1.077 344 F CA 0.534 58.535 58.000 0.002 0.000 1.348 344 F CB 0.205 39.163 39.000 -0.070 0.000 1.040 344 F HN -0.057 nan 8.300 nan 0.000 0.509 345 E N 0.339 120.567 120.200 0.047 0.000 2.209 345 E HA -0.135 4.209 4.350 -0.010 0.000 0.196 345 E C 0.800 177.329 176.600 -0.117 0.000 0.993 345 E CA 1.011 57.395 56.400 -0.027 0.000 0.819 345 E CB -0.207 29.541 29.700 0.081 0.000 0.745 345 E HN 0.459 nan 8.360 nan 0.000 0.477 346 M N -0.245 119.293 119.600 -0.102 0.000 2.227 346 M HA 0.143 4.617 4.480 -0.010 0.000 0.335 346 M C 0.840 176.990 176.300 -0.250 0.000 1.053 346 M CA -0.479 54.731 55.300 -0.150 0.000 0.973 346 M CB 2.208 34.763 32.600 -0.076 0.000 1.623 346 M HN -0.195 nan 8.290 nan 0.000 0.434 347 V N 4.252 124.011 119.914 -0.259 0.000 2.250 347 V HA -0.203 3.911 4.120 -0.010 0.000 0.250 347 V C -0.705 175.231 176.094 -0.264 0.000 1.060 347 V CA 2.158 64.323 62.300 -0.226 0.000 1.030 347 V CB -1.480 30.240 31.823 -0.171 0.000 0.643 347 V HN 0.786 nan 8.190 nan 0.000 0.445 348 P HA -0.123 nan 4.420 nan 0.000 0.234 348 P C 0.356 177.365 177.300 -0.485 0.000 1.167 348 P CA 1.422 64.200 63.100 -0.536 0.000 0.763 348 P CB -0.118 31.142 31.700 -0.733 0.000 0.835 349 Y N -0.079 120.206 120.300 -0.026 0.000 2.696 349 Y HA 0.334 4.878 4.550 -0.010 0.000 0.260 349 Y C 1.869 177.805 175.900 0.059 0.000 1.165 349 Y CA -0.946 57.162 58.100 0.012 0.000 1.189 349 Y CB -0.472 37.975 38.460 -0.021 0.000 1.180 349 Y HN 0.124 nan 8.280 nan 0.000 0.538 350 S N -1.099 114.674 115.700 0.123 0.000 2.511 350 S HA 0.082 4.546 4.470 -0.010 0.000 0.214 350 S C 1.478 176.269 174.600 0.318 0.000 0.997 350 S CA -0.252 58.055 58.200 0.177 0.000 0.908 350 S CB 0.309 63.471 63.200 -0.065 0.000 0.803 350 S HN -0.009 nan 8.310 nan 0.000 0.504 351 K N 1.897 122.461 120.400 0.274 0.000 2.044 351 K HA -0.088 4.226 4.320 -0.010 0.000 0.210 351 K C 2.076 178.816 176.600 0.234 0.000 1.049 351 K CA 1.483 57.935 56.287 0.275 0.000 0.927 351 K CB -0.440 32.152 32.500 0.153 0.000 0.713 351 K HN 0.362 nan 8.250 nan 0.000 0.443 352 G N 0.730 109.636 108.800 0.176 0.000 2.446 352 G HA2 -0.268 3.686 3.960 -0.010 0.000 0.217 352 G HA3 -0.268 3.686 3.960 -0.010 0.000 0.217 352 G C 1.507 176.486 174.900 0.132 0.000 1.168 352 G CA 1.472 46.642 45.100 0.117 0.000 0.771 352 G HN 0.237 nan 8.290 nan 0.000 0.551 353 T N 1.031 115.704 114.554 0.199 0.000 2.708 353 T HA -0.062 4.282 4.350 -0.010 0.000 0.266 353 T C 2.067 176.893 174.700 0.209 0.000 1.037 353 T CA 1.031 63.272 62.100 0.235 0.000 1.146 353 T CB -0.316 68.639 68.868 0.146 0.000 0.865 353 T HN 0.168 nan 8.240 nan 0.000 0.435 354 F N 1.778 121.884 119.950 0.261 0.000 2.171 354 F HA 0.029 4.550 4.527 -0.010 0.000 0.300 354 F C 2.625 178.483 175.800 0.096 0.000 1.090 354 F CA 0.513 58.630 58.000 0.194 0.000 1.293 354 F CB -1.002 38.103 39.000 0.176 0.000 1.013 354 F HN 0.135 nan 8.300 nan 0.000 0.486 355 A N 0.177 123.137 122.820 0.232 0.000 1.902 355 A HA -0.147 4.167 4.320 -0.010 0.000 0.217 355 A C 2.217 179.791 177.584 -0.017 0.000 1.181 355 A CA 1.489 53.579 52.037 0.088 0.000 0.623 355 A CB -0.791 18.236 19.000 0.045 0.000 0.818 355 A HN 0.235 nan 8.150 nan 0.000 0.443 356 I N 0.036 120.516 120.570 -0.150 0.000 2.252 356 I HA -0.212 3.952 4.170 -0.010 0.000 0.245 356 I C 2.916 178.876 176.117 -0.262 0.000 1.102 356 I CA 1.344 62.388 61.300 -0.426 0.000 1.385 356 I CB -1.704 35.600 38.000 -1.159 0.000 1.064 356 I HN 0.356 nan 8.210 nan 0.000 0.414 357 A N 0.872 123.691 122.820 -0.002 0.000 1.902 357 A HA -0.259 4.055 4.320 -0.010 0.000 0.217 357 A C 2.475 180.128 177.584 0.116 0.000 1.181 357 A CA 2.024 54.195 52.037 0.223 0.000 0.623 357 A CB -0.580 18.625 19.000 0.341 0.000 0.818 357 A HN 0.423 nan 8.150 nan 0.000 0.443 358 K N -0.313 120.144 120.400 0.096 0.000 2.026 358 K HA -0.065 4.249 4.320 -0.010 0.000 0.208 358 K C 2.157 178.772 176.600 0.025 0.000 1.048 358 K CA 1.275 57.597 56.287 0.058 0.000 0.929 358 K CB -0.368 32.164 32.500 0.053 0.000 0.713 358 K HN 0.333 nan 8.250 nan 0.000 0.439 359 A N 1.182 124.001 122.820 -0.001 0.000 1.902 359 A HA -0.174 4.140 4.320 -0.010 0.000 0.217 359 A C 2.161 179.745 177.584 0.000 0.000 1.181 359 A CA 1.840 53.869 52.037 -0.013 0.000 0.623 359 A CB -0.498 18.473 19.000 -0.049 0.000 0.818 359 A HN 0.379 nan 8.150 nan 0.000 0.443 360 M N -0.758 118.839 119.600 -0.005 0.000 2.132 360 M HA -0.078 4.396 4.480 -0.010 0.000 0.263 360 M C 2.342 178.669 176.300 0.046 0.000 1.065 360 M CA 1.419 56.733 55.300 0.023 0.000 1.122 360 M CB -0.583 32.045 32.600 0.046 0.000 1.365 360 M HN 0.512 nan 8.290 nan 0.000 0.411 361 G N -0.006 108.824 108.800 0.050 0.000 2.421 361 G HA2 -0.228 3.726 3.960 -0.010 0.000 0.216 361 G HA3 -0.228 3.726 3.960 -0.010 0.000 0.216 361 G C 1.594 176.529 174.900 0.059 0.000 1.171 361 G CA 0.768 45.897 45.100 0.048 0.000 0.775 361 G HN 0.375 nan 8.290 nan 0.000 0.543 362 R N 0.393 120.921 120.500 0.047 0.000 2.081 362 R HA -0.046 4.288 4.340 -0.010 0.000 0.235 362 R C 2.755 179.097 176.300 0.070 0.000 1.131 362 R CA 1.653 57.787 56.100 0.057 0.000 0.960 362 R CB -0.817 29.506 30.300 0.038 0.000 0.856 362 R HN 0.313 nan 8.270 nan 0.000 0.436 363 G N -0.471 108.376 108.800 0.079 0.000 2.469 363 G HA2 -0.272 3.682 3.960 -0.010 0.000 0.219 363 G HA3 -0.272 3.682 3.960 -0.010 0.000 0.219 363 G C 1.309 176.269 174.900 0.100 0.000 1.150 363 G CA 1.413 46.583 45.100 0.117 0.000 0.763 363 G HN 0.372 nan 8.290 nan 0.000 0.561 364 T N -0.568 114.033 114.554 0.079 0.000 2.770 364 T HA -0.067 4.277 4.350 -0.010 0.000 0.263 364 T C 2.017 176.752 174.700 0.059 0.000 1.039 364 T CA 1.134 63.276 62.100 0.069 0.000 1.142 364 T CB -0.411 68.495 68.868 0.063 0.000 0.868 364 T HN 0.439 nan 8.240 nan 0.000 0.435 365 H N 1.635 120.691 119.070 -0.023 0.000 2.387 365 H HA -0.075 4.475 4.556 -0.010 0.000 0.299 365 H C 2.196 177.470 175.328 -0.091 0.000 1.090 365 H CA 1.845 57.867 56.048 -0.044 0.000 1.332 365 H CB 0.235 29.974 29.762 -0.039 0.000 1.386 365 H HN 0.642 nan 8.280 nan 0.000 0.516 366 E N -1.496 118.613 120.200 -0.152 0.000 2.431 366 E HA -0.025 4.319 4.350 -0.010 0.000 0.200 366 E C 0.499 176.755 176.600 -0.574 0.000 0.995 366 E CA 0.309 56.470 56.400 -0.400 0.000 0.915 366 E CB 0.156 29.593 29.700 -0.439 0.000 0.930 366 E HN 0.576 nan 8.360 nan 0.000 0.496 367 H N -1.142 117.917 119.070 -0.018 0.000 3.540 367 H HA 0.319 4.869 4.556 -0.010 0.000 0.259 367 H C 0.646 175.968 175.328 -0.009 0.000 1.197 367 H CA -0.044 55.995 56.048 -0.015 0.000 1.136 367 H CB 1.961 31.721 29.762 -0.005 0.000 1.605 367 H HN 0.265 nan 8.280 nan 0.000 0.657 368 G N 1.580 110.426 108.800 0.075 0.000 2.136 368 G HA2 -0.292 3.662 3.960 -0.010 0.000 0.242 368 G HA3 -0.292 3.662 3.960 -0.010 0.000 0.242 368 G C 0.104 175.046 174.900 0.070 0.000 0.989 368 G CA 0.179 45.314 45.100 0.058 0.000 0.682 368 G HN 0.297 nan 8.290 nan 0.000 0.522 369 L N 0.529 121.802 121.223 0.084 0.000 2.514 369 L HA 0.533 4.867 4.340 -0.010 0.000 0.280 369 L C 0.913 177.822 176.870 0.066 0.000 1.223 369 L CA 0.309 55.192 54.840 0.070 0.000 0.864 369 L CB 0.619 42.720 42.059 0.069 0.000 1.118 369 L HN 0.337 nan 8.230 nan 0.000 0.494 370 M N 5.437 125.077 119.600 0.068 0.000 2.151 370 M HA 0.300 4.774 4.480 -0.010 0.000 0.349 370 M C -0.547 175.794 176.300 0.069 0.000 1.284 370 M CA -0.170 55.181 55.300 0.085 0.000 1.173 370 M CB 0.095 32.755 32.600 0.100 0.000 1.469 370 M HN 0.841 nan 8.290 nan 0.000 0.439 371 S N 6.336 122.065 115.700 0.047 0.000 2.433 371 S HA 0.692 5.156 4.470 -0.010 0.000 0.310 371 S C -0.603 174.000 174.600 0.004 0.000 1.097 371 S CA -0.813 57.411 58.200 0.040 0.000 1.103 371 S CB 0.901 64.126 63.200 0.041 0.000 0.992 371 S HN 0.735 nan 8.310 nan 0.000 0.469 372 I N 3.489 124.079 120.570 0.033 0.000 2.447 372 I HA 0.444 4.608 4.170 -0.010 0.000 0.287 372 I C -0.820 175.334 176.117 0.061 0.000 1.023 372 I CA -0.795 60.497 61.300 -0.012 0.000 1.083 372 I CB 1.718 39.690 38.000 -0.047 0.000 1.245 372 I HN 0.579 nan 8.210 nan 0.000 0.434 373 I N 4.817 125.379 120.570 -0.014 0.000 2.378 373 I HA 0.325 4.489 4.170 -0.010 0.000 0.291 373 I C 0.904 176.990 176.117 -0.053 0.000 0.992 373 I CA -0.411 60.873 61.300 -0.027 0.000 1.154 373 I CB 1.864 39.797 38.000 -0.111 0.000 1.315 373 I HN 0.718 nan 8.210 nan 0.000 0.448 374 G N 4.692 113.482 108.800 -0.018 0.000 3.541 374 G HA2 0.457 4.411 3.960 -0.010 0.000 0.253 374 G HA3 0.457 4.411 3.960 -0.010 0.000 0.253 374 G C 0.708 175.572 174.900 -0.060 0.000 1.017 374 G CA 0.313 45.456 45.100 0.073 0.000 1.832 374 G HN 1.042 nan 8.290 nan 0.000 0.649 375 G N 0.013 108.752 108.800 -0.103 0.000 2.692 375 G HA2 0.322 4.277 3.960 -0.010 0.000 0.248 375 G HA3 0.322 4.277 3.960 -0.010 0.000 0.248 375 G C 0.973 175.743 174.900 -0.217 0.000 1.340 375 G CA 0.320 45.348 45.100 -0.119 0.000 0.896 375 G HN 2.359 nan 8.290 nan 0.000 0.570 376 G N -0.080 108.625 108.800 -0.159 0.000 2.601 376 G HA2 -0.297 3.657 3.960 -0.010 0.000 0.252 376 G HA3 -0.297 3.657 3.960 -0.010 0.000 0.252 376 G C 0.759 175.500 174.900 -0.265 0.000 1.294 376 G CA -0.677 44.317 45.100 -0.176 0.000 0.912 376 G HN 0.274 nan 8.290 nan 0.000 0.574 377 D N 0.177 120.402 120.400 -0.291 0.000 2.264 377 D HA -0.014 4.620 4.640 -0.010 0.000 0.208 377 D C 2.284 178.102 176.300 -0.805 0.000 0.966 377 D CA 0.530 54.246 54.000 -0.473 0.000 0.864 377 D CB 0.026 40.643 40.800 -0.305 0.000 0.933 377 D HN 0.200 nan 8.370 nan 0.000 0.499 378 S N 0.455 115.690 115.700 -0.774 0.000 2.368 378 S HA -0.112 4.352 4.470 -0.010 0.000 0.224 378 S C 2.121 176.207 174.600 -0.856 0.000 1.029 378 S CA 1.033 58.516 58.200 -1.195 0.000 0.988 378 S CB -0.115 61.918 63.200 -1.944 0.000 0.838 378 S HN 0.369 nan 8.310 nan 0.000 0.462 379 A N 1.382 123.845 122.820 -0.596 0.000 1.898 379 A HA -0.042 4.273 4.320 -0.010 0.000 0.216 379 A C 2.073 179.458 177.584 -0.332 0.000 1.181 379 A CA 1.684 53.494 52.037 -0.378 0.000 0.620 379 A CB -0.829 18.009 19.000 -0.269 0.000 0.819 379 A HN 0.549 nan 8.150 nan 0.000 0.442 380 S N -0.330 115.151 115.700 -0.364 0.000 2.359 380 S HA -0.171 4.293 4.470 -0.010 0.000 0.224 380 S C 2.147 176.594 174.600 -0.255 0.000 1.035 380 S CA 1.176 59.210 58.200 -0.276 0.000 1.018 380 S CB -0.118 62.961 63.200 -0.201 0.000 0.876 380 S HN 0.422 nan 8.310 nan 0.000 0.448 381 A N 1.762 124.242 122.820 -0.567 0.000 1.892 381 A HA -0.099 4.215 4.320 -0.010 0.000 0.218 381 A C 2.237 179.860 177.584 0.066 0.000 1.188 381 A CA 1.810 53.603 52.037 -0.406 0.000 0.631 381 A CB -1.179 17.394 19.000 -0.712 0.000 0.822 381 A HN 0.520 nan 8.150 nan 0.000 0.447 382 A N -0.546 122.255 122.820 -0.031 0.000 1.902 382 A HA -0.191 4.123 4.320 -0.010 0.000 0.217 382 A C 2.083 179.672 177.584 0.008 0.000 1.181 382 A CA 1.844 53.907 52.037 0.043 0.000 0.623 382 A CB -0.562 18.435 19.000 -0.006 0.000 0.818 382 A HN 0.705 nan 8.150 nan 0.000 0.443 383 E N 0.052 120.191 120.200 -0.102 0.000 2.031 383 E HA -0.178 4.166 4.350 -0.010 0.000 0.193 383 E C 1.969 178.521 176.600 -0.080 0.000 0.994 383 E CA 1.320 57.590 56.400 -0.217 0.000 0.800 383 E CB -0.250 29.149 29.700 -0.502 0.000 0.752 383 E HN 0.620 nan 8.360 nan 0.000 0.447 384 L N 0.966 122.215 121.223 0.044 0.000 2.083 384 L HA -0.128 4.206 4.340 -0.010 0.000 0.209 384 L C 2.619 179.569 176.870 0.133 0.000 1.083 384 L CA 1.410 56.336 54.840 0.143 0.000 0.752 384 L CB -0.411 41.843 42.059 0.326 0.000 0.899 384 L HN 0.218 nan 8.230 nan 0.000 0.433 385 S N -0.819 114.993 115.700 0.187 0.000 2.631 385 S HA 0.183 4.647 4.470 -0.010 0.000 0.217 385 S C 1.464 176.083 174.600 0.033 0.000 0.958 385 S CA 0.269 58.510 58.200 0.069 0.000 0.920 385 S CB 0.336 63.607 63.200 0.119 0.000 0.776 385 S HN 0.542 nan 8.310 nan 0.000 0.517 386 G N 1.292 110.115 108.800 0.039 0.000 2.153 386 G HA2 -0.241 3.713 3.960 -0.010 0.000 0.252 386 G HA3 -0.241 3.713 3.960 -0.010 0.000 0.252 386 G C 0.611 175.521 174.900 0.018 0.000 0.994 386 G CA 0.431 45.545 45.100 0.023 0.000 0.698 386 G HN 0.508 nan 8.290 nan 0.000 0.521 387 E N -0.424 119.797 120.200 0.036 0.000 2.400 387 E HA 0.258 4.602 4.350 -0.010 0.000 0.195 387 E C 2.674 179.289 176.600 0.025 0.000 1.012 387 E CA 0.834 57.253 56.400 0.032 0.000 0.875 387 E CB -0.241 29.500 29.700 0.068 0.000 0.859 387 E HN 0.732 nan 8.360 nan 0.000 0.498 388 A N 2.636 125.469 122.820 0.022 0.000 1.948 388 A HA -0.255 4.059 4.320 -0.010 0.000 0.220 388 A C 2.127 179.724 177.584 0.022 0.000 1.177 388 A CA 2.054 54.099 52.037 0.013 0.000 0.636 388 A CB -0.483 18.533 19.000 0.027 0.000 0.815 388 A HN 0.284 nan 8.150 nan 0.000 0.449 389 K N -0.788 119.633 120.400 0.036 0.000 2.217 389 K HA -0.058 4.256 4.320 -0.010 0.000 0.202 389 K C 1.772 178.383 176.600 0.018 0.000 1.051 389 K CA 1.283 57.587 56.287 0.028 0.000 0.952 389 K CB -0.168 32.350 32.500 0.030 0.000 0.736 389 K HN 0.375 nan 8.250 nan 0.000 0.453 390 R N -0.271 120.236 120.500 0.012 0.000 2.246 390 R HA 0.176 4.510 4.340 -0.010 0.000 0.199 390 R C 0.473 176.793 176.300 0.033 0.000 0.984 390 R CA -0.058 56.059 56.100 0.028 0.000 1.015 390 R CB -0.054 30.243 30.300 -0.005 0.000 0.930 390 R HN 0.128 nan 8.270 nan 0.000 0.475 391 M N -0.302 119.302 119.600 0.007 0.000 2.226 391 M HA 0.046 4.521 4.480 -0.010 0.000 0.324 391 M C 1.141 177.405 176.300 -0.060 0.000 1.112 391 M CA 0.543 55.833 55.300 -0.016 0.000 1.176 391 M CB 1.375 33.953 32.600 -0.035 0.000 1.430 391 M HN -0.126 nan 8.290 nan 0.000 0.462 392 S N -0.067 115.577 115.700 -0.093 0.000 2.371 392 S HA -0.045 4.419 4.470 -0.010 0.000 0.224 392 S C -0.118 174.207 174.600 -0.458 0.000 1.029 392 S CA 1.062 59.144 58.200 -0.197 0.000 0.978 392 S CB -0.240 62.887 63.200 -0.121 0.000 0.833 392 S HN 0.758 nan 8.310 nan 0.000 0.466 393 H N -0.684 118.079 119.070 -0.511 0.000 3.087 393 H HA 0.500 5.050 4.556 -0.010 0.000 0.348 393 H C -1.886 173.274 175.328 -0.280 0.000 1.092 393 H CA -0.550 55.172 56.048 -0.545 0.000 1.285 393 H CB 0.998 30.210 29.762 -0.916 0.000 1.875 393 H HN -0.108 nan 8.280 nan 0.000 0.512 394 V N 4.401 123.877 119.914 -0.729 0.000 2.376 394 V HA 0.326 4.440 4.120 -0.010 0.000 0.287 394 V C 0.407 176.092 176.094 -0.682 0.000 1.015 394 V CA -0.628 61.358 62.300 -0.524 0.000 0.834 394 V CB 1.190 32.868 31.823 -0.242 0.000 1.001 394 V HN 0.862 nan 8.190 nan 0.000 0.428 395 S N 3.108 118.479 115.700 -0.548 0.000 2.572 395 S HA 0.147 4.612 4.470 -0.010 0.000 0.279 395 S C 1.413 176.006 174.600 -0.012 0.000 1.341 395 S CA 0.333 58.423 58.200 -0.184 0.000 1.043 395 S CB 1.072 64.409 63.200 0.228 0.000 0.887 395 S HN 1.003 nan 8.310 nan 0.000 0.516 396 T N 0.928 115.565 114.554 0.139 0.000 3.086 396 T HA 0.331 4.675 4.350 -0.010 0.000 0.250 396 T C 0.608 175.431 174.700 0.206 0.000 1.074 396 T CA 0.152 62.351 62.100 0.167 0.000 0.988 396 T CB 0.072 69.064 68.868 0.207 0.000 0.988 396 T HN 0.651 nan 8.240 nan 0.000 0.530 397 G N -0.313 108.673 108.800 0.310 0.000 2.728 397 G HA2 0.550 4.504 3.960 -0.010 0.000 0.296 397 G HA3 0.550 4.504 3.960 -0.010 0.000 0.296 397 G C 0.767 175.693 174.900 0.042 0.000 1.401 397 G CA -0.264 44.926 45.100 0.150 0.000 1.007 397 G HN 0.215 nan 8.290 nan 0.000 0.527 398 G N 2.080 110.857 108.800 -0.039 0.000 2.453 398 G HA2 0.030 3.984 3.960 -0.010 0.000 0.215 398 G HA3 0.030 3.984 3.960 -0.010 0.000 0.215 398 G C 1.772 176.583 174.900 -0.150 0.000 1.201 398 G CA 1.455 46.506 45.100 -0.081 0.000 0.784 398 G HN 0.881 nan 8.290 nan 0.000 0.545 399 G N 1.013 109.680 108.800 -0.222 0.000 2.418 399 G HA2 0.049 4.003 3.960 -0.010 0.000 0.217 399 G HA3 0.049 4.003 3.960 -0.010 0.000 0.217 399 G C 2.053 176.591 174.900 -0.604 0.000 1.158 399 G CA 1.635 46.532 45.100 -0.339 0.000 0.771 399 G HN 0.673 nan 8.290 nan 0.000 0.545 400 A N 1.240 123.540 122.820 -0.867 0.000 1.898 400 A HA -0.002 4.312 4.320 -0.010 0.000 0.216 400 A C 2.760 180.082 177.584 -0.437 0.000 1.181 400 A CA 2.517 54.044 52.037 -0.850 0.000 0.620 400 A CB -0.755 17.547 19.000 -1.163 0.000 0.819 400 A HN 0.740 nan 8.150 nan 0.000 0.442 401 S N -0.368 115.201 115.700 -0.218 0.000 2.383 401 S HA -0.128 4.336 4.470 -0.010 0.000 0.227 401 S C 1.870 176.283 174.600 -0.313 0.000 1.026 401 S CA 1.410 59.411 58.200 -0.332 0.000 0.981 401 S CB -0.611 62.509 63.200 -0.134 0.000 0.818 401 S HN 0.351 nan 8.310 nan 0.000 0.472 402 L N 2.002 123.115 121.223 -0.185 0.000 2.046 402 L HA -0.006 4.328 4.340 -0.010 0.000 0.208 402 L C 2.604 179.411 176.870 -0.105 0.000 1.077 402 L CA 1.863 56.638 54.840 -0.109 0.000 0.747 402 L CB -0.646 41.365 42.059 -0.080 0.000 0.896 402 L HN 0.335 nan 8.230 nan 0.000 0.432 403 E N -0.607 119.511 120.200 -0.136 0.000 2.110 403 E HA -0.239 4.105 4.350 -0.010 0.000 0.193 403 E C 2.285 178.842 176.600 -0.072 0.000 0.988 403 E CA 1.394 57.744 56.400 -0.084 0.000 0.804 403 E CB -0.265 29.395 29.700 -0.066 0.000 0.745 403 E HN 0.517 nan 8.360 nan 0.000 0.458 404 L N 0.391 121.540 121.223 -0.123 0.000 2.046 404 L HA -0.203 4.131 4.340 -0.010 0.000 0.208 404 L C 2.303 179.154 176.870 -0.032 0.000 1.077 404 L CA 0.576 55.367 54.840 -0.082 0.000 0.747 404 L CB -0.257 41.703 42.059 -0.166 0.000 0.896 404 L HN 0.171 nan 8.230 nan 0.000 0.432 405 L N -0.296 120.897 121.223 -0.050 0.000 2.275 405 L HA -0.158 4.176 4.340 -0.010 0.000 0.215 405 L C 2.253 179.144 176.870 0.035 0.000 1.119 405 L CA 1.493 56.354 54.840 0.034 0.000 0.790 405 L CB -0.808 41.285 42.059 0.057 0.000 0.919 405 L HN 0.270 nan 8.230 nan 0.000 0.443 406 E N -0.877 119.329 120.200 0.011 0.000 2.427 406 E HA 0.093 4.437 4.350 -0.010 0.000 0.196 406 E C 1.373 177.988 176.600 0.024 0.000 1.028 406 E CA 0.554 56.965 56.400 0.019 0.000 0.864 406 E CB -0.025 29.678 29.700 0.005 0.000 0.813 406 E HN 0.501 nan 8.360 nan 0.000 0.514 407 G N 1.676 110.491 108.800 0.025 0.000 2.141 407 G HA2 -0.260 3.694 3.960 -0.010 0.000 0.231 407 G HA3 -0.260 3.694 3.960 -0.010 0.000 0.231 407 G C -0.017 174.896 174.900 0.022 0.000 0.984 407 G CA -0.096 45.022 45.100 0.030 0.000 0.660 407 G HN 0.124 nan 8.290 nan 0.000 0.525 408 K N 0.884 121.292 120.400 0.013 0.000 2.087 408 K HA 0.612 4.926 4.320 -0.010 0.000 0.255 408 K C 0.760 177.369 176.600 0.015 0.000 0.988 408 K CA 0.105 56.399 56.287 0.011 0.000 0.915 408 K CB 1.032 33.534 32.500 0.004 0.000 1.043 408 K HN 0.296 nan 8.250 nan 0.000 0.457 409 T N -0.851 113.713 114.554 0.017 0.000 2.907 409 T HA 0.438 4.782 4.350 -0.010 0.000 0.284 409 T C -0.360 174.352 174.700 0.019 0.000 1.004 409 T CA -0.978 61.137 62.100 0.025 0.000 1.063 409 T CB 0.576 69.459 68.868 0.025 0.000 0.992 409 T HN 0.061 nan 8.240 nan 0.000 0.483 410 L N 4.199 125.438 121.223 0.028 0.000 2.282 410 L HA 0.413 4.747 4.340 -0.010 0.000 0.288 410 L C -1.513 175.368 176.870 0.017 0.000 1.033 410 L CA -2.595 52.255 54.840 0.017 0.000 0.807 410 L CB 1.089 43.152 42.059 0.007 0.000 1.209 410 L HN 0.448 nan 8.230 nan 0.000 0.423 411 P HA -0.135 nan 4.420 nan 0.000 0.216 411 P C 1.390 178.694 177.300 0.007 0.000 1.153 411 P CA 1.337 64.432 63.100 -0.008 0.000 0.858 411 P CB 0.367 32.047 31.700 -0.032 0.000 0.789 412 G N -1.079 107.729 108.800 0.014 0.000 2.471 412 G HA2 -0.149 3.805 3.960 -0.010 0.000 0.219 412 G HA3 -0.149 3.805 3.960 -0.010 0.000 0.219 412 G C 1.446 176.398 174.900 0.086 0.000 1.125 412 G CA 0.466 45.595 45.100 0.048 0.000 0.775 412 G HN 0.194 nan 8.290 nan 0.000 0.548 413 V N 0.333 120.296 119.914 0.082 0.000 2.436 413 V HA -0.066 4.048 4.120 -0.010 0.000 0.240 413 V C 3.014 179.153 176.094 0.075 0.000 1.040 413 V CA 2.012 64.374 62.300 0.104 0.000 1.052 413 V CB -0.638 31.260 31.823 0.125 0.000 0.707 413 V HN 0.314 nan 8.190 nan 0.000 0.469 414 T N 0.069 114.654 114.554 0.053 0.000 2.699 414 T HA -0.226 4.118 4.350 -0.010 0.000 0.268 414 T C 1.894 176.611 174.700 0.029 0.000 1.036 414 T CA 1.821 63.942 62.100 0.036 0.000 1.147 414 T CB -0.367 68.514 68.868 0.022 0.000 0.862 414 T HN 0.237 nan 8.240 nan 0.000 0.446 415 V N 0.963 120.892 119.914 0.025 0.000 2.720 415 V HA 0.060 4.174 4.120 -0.010 0.000 0.256 415 V C 0.938 177.050 176.094 0.031 0.000 1.082 415 V CA 0.868 63.174 62.300 0.010 0.000 1.101 415 V CB -0.581 31.232 31.823 -0.016 0.000 0.693 415 V HN 0.371 nan 8.190 nan 0.000 0.479 416 L N 0.626 121.887 121.223 0.064 0.000 2.464 416 L HA 0.260 4.594 4.340 -0.010 0.000 0.264 416 L C 0.298 177.202 176.870 0.057 0.000 1.199 416 L CA -0.457 54.434 54.840 0.084 0.000 0.818 416 L CB -0.017 42.103 42.059 0.102 0.000 1.102 416 L HN 0.150 nan 8.230 nan 0.000 0.473 417 D N 0.611 121.044 120.400 0.056 0.000 2.362 417 D HA 0.100 4.734 4.640 -0.010 0.000 0.242 417 D C -0.443 175.878 176.300 0.035 0.000 1.132 417 D CA -0.045 53.978 54.000 0.039 0.000 0.907 417 D CB 0.716 41.537 40.800 0.036 0.000 1.195 417 D HN 0.334 nan 8.370 nan 0.000 0.429 418 D N 0.176 120.592 120.400 0.027 0.000 2.253 418 D HA 0.135 4.769 4.640 -0.010 0.000 0.249 418 D C 0.640 176.953 176.300 0.022 0.000 1.049 418 D CA -0.355 53.660 54.000 0.025 0.000 0.929 418 D CB 1.452 42.264 40.800 0.020 0.000 1.176 418 D HN 0.326 nan 8.370 nan 0.000 0.437 419 K N 0.000 120.412 120.400 0.020 0.000 2.780 419 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 419 K CA 0.000 56.297 56.287 0.017 0.000 0.838 419 K CB 0.000 32.511 32.500 0.018 0.000 1.064 419 K HN 0.000 nan 8.250 nan 0.000 0.543