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 2w4q_1_A DATA FIRST_RESID 0 DATA SEQUENCE MMIVQRVVLN SRPGKNGNPV AENFRMEEVY LPDNINEGQV QVRTLYLSVD DATA SEQUENCE PYMRCRMNED TGTDYITPWQ LSQVVDGGGI GIIEESKHTN LTKGDFVTSF DATA SEQUENCE YWPWQTKVIL DGNSLEKVDP QLVDGHLSYF LGAIGMPGLT SLIGIQEKGH DATA SEQUENCE ITAGSNKTMV VSGAAGACGS VAGQIGHFLG CSRVVGICGT HEKCILLTSE DATA SEQUENCE LGFDAAINYK KDNVAEQLRE SCPAGVDVYF DNVGGNISDT VISQMNENSH DATA SEQUENCE IILCGQISQY NKDVPYPPPL SPAIEAIQKE RNITRERFLV LNYKDKFEPG DATA SEQUENCE ILQLSQWFKE GKLKIKETVI NGLENMGAAF QSMMTGGNIG KQIVCISEE 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.407 176.300 0.179 0.000 1.140 0 M CA 0.000 55.322 55.300 0.036 0.000 0.988 0 M CB 0.000 32.568 32.600 -0.054 0.000 1.302 1 M N 1.249 120.944 119.600 0.158 0.000 2.291 1 M HA 0.760 5.235 4.480 -0.008 0.000 0.324 1 M C -0.744 175.654 176.300 0.163 0.000 1.148 1 M CA -0.167 55.219 55.300 0.144 0.000 1.104 1 M CB 0.446 33.093 32.600 0.078 0.000 1.483 1 M HN 0.613 nan 8.290 nan 0.000 0.467 2 I N 2.612 123.219 120.570 0.061 0.000 2.353 2 I HA 0.642 4.807 4.170 -0.008 0.000 0.293 2 I C 0.228 176.329 176.117 -0.028 0.000 0.992 2 I CA -0.637 60.626 61.300 -0.061 0.000 1.268 2 I CB 1.588 39.491 38.000 -0.162 0.000 1.387 2 I HN 0.917 nan 8.210 nan 0.000 0.478 3 V N 2.911 122.808 119.914 -0.028 0.000 3.158 3 V HA 0.658 4.773 4.120 -0.008 0.000 0.315 3 V C -0.860 175.226 176.094 -0.015 0.000 1.148 3 V CA -0.808 61.490 62.300 -0.004 0.000 1.042 3 V CB 1.820 33.659 31.823 0.026 0.000 1.101 3 V HN 0.615 nan 8.190 nan 0.000 0.448 4 Q N 0.975 120.777 119.800 0.003 0.000 2.266 4 Q HA 0.802 5.138 4.340 -0.008 0.000 0.261 4 Q C -0.401 175.619 176.000 0.034 0.000 0.985 4 Q CA -0.513 55.294 55.803 0.006 0.000 0.873 4 Q CB 1.940 30.678 28.738 0.001 0.000 1.306 4 Q HN 0.946 nan 8.270 nan 0.000 0.447 5 R N -1.279 119.245 120.500 0.040 0.000 2.764 5 R HA 0.864 5.200 4.340 -0.008 0.000 0.270 5 R C -1.474 174.875 176.300 0.083 0.000 1.014 5 R CA -0.967 55.178 56.100 0.074 0.000 0.904 5 R CB 0.905 31.242 30.300 0.062 0.000 1.236 5 R HN 0.316 nan 8.270 nan 0.000 0.466 6 V N 1.862 121.854 119.914 0.130 0.000 2.448 6 V HA 0.529 4.645 4.120 -0.008 0.000 0.295 6 V C -0.024 176.101 176.094 0.051 0.000 1.025 6 V CA -0.670 61.717 62.300 0.145 0.000 0.859 6 V CB 1.430 33.422 31.823 0.282 0.000 0.988 6 V HN 0.666 nan 8.190 nan 0.000 0.431 7 V N 3.216 123.152 119.914 0.037 0.000 2.919 7 V HA 0.730 4.845 4.120 -0.008 0.000 0.316 7 V C -0.495 175.579 176.094 -0.033 0.000 1.077 7 V CA -1.174 61.099 62.300 -0.046 0.000 0.977 7 V CB 1.932 33.736 31.823 -0.031 0.000 1.039 7 V HN 0.684 nan 8.190 nan 0.000 0.441 8 L N 3.045 124.187 121.223 -0.134 0.000 2.369 8 L HA 0.395 4.730 4.340 -0.008 0.000 0.279 8 L C 1.045 177.845 176.870 -0.116 0.000 1.108 8 L CA 0.686 55.419 54.840 -0.180 0.000 0.852 8 L CB 0.124 42.091 42.059 -0.154 0.000 1.169 8 L HN 0.959 nan 8.230 nan 0.000 0.452 9 N N 1.713 120.336 118.700 -0.127 0.000 2.305 9 N HA 0.040 4.775 4.740 -0.008 0.000 0.179 9 N C -0.316 175.152 175.510 -0.071 0.000 1.019 9 N CA 0.874 53.885 53.050 -0.065 0.000 0.869 9 N CB 0.436 38.906 38.487 -0.028 0.000 1.000 9 N HN 0.748 nan 8.380 nan 0.000 0.431 10 S N -1.697 113.937 115.700 -0.111 0.000 2.611 10 S HA 0.529 4.995 4.470 -0.008 0.000 0.268 10 S C -1.300 173.239 174.600 -0.101 0.000 1.156 10 S CA -1.125 57.028 58.200 -0.077 0.000 0.817 10 S CB 1.823 64.995 63.200 -0.047 0.000 1.122 10 S HN 0.130 nan 8.310 nan 0.000 0.466 11 R N 0.830 121.296 120.500 -0.057 0.000 2.532 11 R HA 0.516 4.852 4.340 -0.008 0.000 0.295 11 R C -1.879 174.411 176.300 -0.018 0.000 0.968 11 R CA -2.134 53.939 56.100 -0.044 0.000 0.916 11 R CB 1.099 31.384 30.300 -0.024 0.000 1.124 11 R HN 0.552 nan 8.270 nan 0.000 0.463 12 P HA 0.038 nan 4.420 nan 0.000 0.241 12 P C 0.157 177.474 177.300 0.027 0.000 1.191 12 P CA 0.448 63.565 63.100 0.028 0.000 0.771 12 P CB 0.461 32.200 31.700 0.063 0.000 0.929 13 G N 2.271 111.082 108.800 0.017 0.000 2.777 13 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.686 13 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.686 13 G C 0.619 175.532 174.900 0.022 0.000 1.177 13 G CA -0.081 45.029 45.100 0.016 0.000 0.775 13 G HN 0.378 nan 8.290 nan 0.000 0.613 14 K N 0.024 120.432 120.400 0.012 0.000 2.281 14 K HA -0.076 4.239 4.320 -0.008 0.000 0.203 14 K C 1.175 177.789 176.600 0.022 0.000 1.046 14 K CA 1.645 57.938 56.287 0.009 0.000 0.938 14 K CB 0.034 32.533 32.500 -0.001 0.000 0.737 14 K HN 0.362 nan 8.250 nan 0.000 0.458 15 N N 0.968 119.685 118.700 0.029 0.000 2.236 15 N HA 0.065 4.800 4.740 -0.008 0.000 0.196 15 N C 0.318 175.857 175.510 0.048 0.000 1.114 15 N CA 0.296 53.369 53.050 0.038 0.000 0.859 15 N CB 1.029 39.535 38.487 0.031 0.000 0.982 15 N HN 0.318 nan 8.380 nan 0.000 0.493 16 G N 0.255 109.085 108.800 0.051 0.000 2.502 16 G HA2 0.241 4.197 3.960 -0.008 0.000 0.305 16 G HA3 0.241 4.197 3.960 -0.008 0.000 0.305 16 G C -0.039 174.911 174.900 0.083 0.000 1.190 16 G CA -0.404 44.732 45.100 0.059 0.000 0.933 16 G HN 0.036 nan 8.290 nan 0.000 0.503 17 N N 1.189 119.939 118.700 0.084 0.000 2.479 17 N HA 0.361 5.096 4.740 -0.008 0.000 0.285 17 N C -2.375 173.213 175.510 0.129 0.000 1.075 17 N CA -0.988 52.124 53.050 0.103 0.000 0.967 17 N CB 1.835 40.370 38.487 0.080 0.000 1.137 17 N HN 0.268 nan 8.380 nan 0.000 0.472 18 P HA 0.139 nan 4.420 nan 0.000 0.275 18 P C -0.523 176.913 177.300 0.225 0.000 1.228 18 P CA -0.298 62.959 63.100 0.262 0.000 0.786 18 P CB 0.931 32.924 31.700 0.488 0.000 0.927 19 V N -1.939 118.114 119.914 0.231 0.000 3.040 19 V HA 0.686 4.802 4.120 -0.008 0.000 0.312 19 V C 1.423 177.686 176.094 0.282 0.000 1.115 19 V CA -0.436 61.986 62.300 0.204 0.000 0.998 19 V CB 0.882 32.782 31.823 0.129 0.000 1.042 19 V HN 0.518 nan 8.190 nan 0.000 0.433 20 A N 0.350 123.319 122.820 0.249 0.000 1.958 20 A HA -0.172 4.144 4.320 -0.008 0.000 0.221 20 A C 1.604 179.366 177.584 0.297 0.000 1.178 20 A CA 2.489 54.698 52.037 0.286 0.000 0.642 20 A CB -0.725 18.380 19.000 0.174 0.000 0.816 20 A HN 1.045 nan 8.150 nan 0.000 0.453 21 E N -0.093 120.218 120.200 0.185 0.000 2.502 21 E HA 0.002 4.347 4.350 -0.008 0.000 0.194 21 E C 1.176 177.816 176.600 0.067 0.000 1.062 21 E CA 0.496 56.971 56.400 0.124 0.000 0.867 21 E CB -0.419 29.329 29.700 0.080 0.000 0.888 21 E HN 0.808 nan 8.360 nan 0.000 0.510 22 N N -0.432 118.284 118.700 0.027 0.000 2.573 22 N HA -0.024 4.712 4.740 -0.008 0.000 0.187 22 N C -0.509 174.743 175.510 -0.431 0.000 1.107 22 N CA 0.370 53.295 53.050 -0.209 0.000 0.918 22 N CB 0.109 38.406 38.487 -0.317 0.000 0.966 22 N HN 0.043 nan 8.380 nan 0.000 0.448 23 F N -0.100 119.888 119.950 0.063 0.000 2.538 23 F HA 0.504 5.026 4.527 -0.008 0.000 0.325 23 F C 0.286 176.108 175.800 0.036 0.000 1.066 23 F CA -1.111 56.912 58.000 0.038 0.000 0.946 23 F CB 1.624 40.675 39.000 0.086 0.000 1.199 23 F HN -0.292 nan 8.300 nan 0.000 0.473 24 R N 2.585 123.212 120.500 0.211 0.000 2.604 24 R HA 0.528 4.863 4.340 -0.008 0.000 0.281 24 R C -1.500 174.861 176.300 0.103 0.000 1.020 24 R CA -0.737 55.435 56.100 0.120 0.000 0.899 24 R CB 1.546 31.883 30.300 0.062 0.000 1.205 24 R HN 0.635 nan 8.270 nan 0.000 0.450 25 M N 2.955 122.601 119.600 0.077 0.000 2.249 25 M HA 0.298 4.773 4.480 -0.008 0.000 0.351 25 M C -0.566 175.752 176.300 0.030 0.000 1.180 25 M CA 0.297 55.629 55.300 0.053 0.000 1.127 25 M CB 1.488 34.111 32.600 0.039 0.000 1.546 25 M HN 0.655 nan 8.290 nan 0.000 0.461 26 E N 1.052 121.264 120.200 0.020 0.000 2.393 26 E HA 0.391 4.736 4.350 -0.008 0.000 0.273 26 E C -1.175 175.415 176.600 -0.016 0.000 0.918 26 E CA -0.850 55.550 56.400 -0.000 0.000 0.773 26 E CB 2.333 32.032 29.700 -0.001 0.000 1.275 26 E HN 0.479 nan 8.360 nan 0.000 0.451 27 E N 1.350 121.524 120.200 -0.043 0.000 2.175 27 E HA 0.423 4.768 4.350 -0.008 0.000 0.278 27 E C -0.689 175.840 176.600 -0.117 0.000 0.969 27 E CA -0.634 55.719 56.400 -0.078 0.000 0.796 27 E CB 2.044 31.685 29.700 -0.098 0.000 1.104 27 E HN 0.301 nan 8.360 nan 0.000 0.395 28 V N -0.047 119.792 119.914 -0.125 0.000 3.078 28 V HA 0.457 4.572 4.120 -0.008 0.000 0.311 28 V C -0.962 175.044 176.094 -0.146 0.000 1.138 28 V CA -1.122 61.106 62.300 -0.120 0.000 1.007 28 V CB 0.931 32.744 31.823 -0.017 0.000 1.045 28 V HN 0.563 nan 8.190 nan 0.000 0.432 29 Y N 1.945 122.251 120.300 0.011 0.000 2.346 29 Y HA 0.549 5.094 4.550 -0.007 0.000 0.330 29 Y C 0.182 176.088 175.900 0.010 0.000 1.178 29 Y CA -0.099 58.007 58.100 0.010 0.000 1.331 29 Y CB 1.539 40.003 38.460 0.007 0.000 1.253 29 Y HN 0.684 nan 8.280 nan 0.000 0.529 30 L N 6.829 128.170 121.223 0.196 0.000 2.282 30 L HA 0.549 4.884 4.340 -0.008 0.000 0.288 30 L C -2.649 174.278 176.870 0.096 0.000 1.033 30 L CA -2.322 52.585 54.840 0.112 0.000 0.807 30 L CB 0.870 42.977 42.059 0.079 0.000 1.209 30 L HN 0.330 nan 8.230 nan 0.000 0.423 31 P HA 0.057 nan 4.420 nan 0.000 0.264 31 P C -0.415 176.898 177.300 0.021 0.000 1.183 31 P CA 0.172 63.289 63.100 0.028 0.000 0.763 31 P CB 0.530 32.241 31.700 0.018 0.000 0.807 32 D N 0.408 120.812 120.400 0.007 0.000 2.347 32 D HA -0.046 4.590 4.640 -0.008 0.000 0.215 32 D C 0.771 177.073 176.300 0.003 0.000 0.976 32 D CA 0.941 54.944 54.000 0.006 0.000 0.884 32 D CB -0.005 40.793 40.800 -0.004 0.000 0.915 32 D HN 0.516 nan 8.370 nan 0.000 0.526 33 N N 0.689 119.389 118.700 0.000 0.000 2.238 33 N HA 0.588 5.323 4.740 -0.008 0.000 0.302 33 N C -0.312 175.199 175.510 0.001 0.000 1.072 33 N CA -0.749 52.300 53.050 -0.000 0.000 0.792 33 N CB 1.580 40.064 38.487 -0.005 0.000 1.425 33 N HN 0.080 nan 8.380 nan 0.000 0.478 34 I N -1.754 118.817 120.570 0.002 0.000 2.750 34 I HA 0.658 4.824 4.170 -0.008 0.000 0.308 34 I C -0.671 175.447 176.117 0.002 0.000 1.016 34 I CA -1.020 60.282 61.300 0.003 0.000 1.098 34 I CB 1.974 39.977 38.000 0.005 0.000 1.279 34 I HN 0.411 nan 8.210 nan 0.000 0.454 35 N N 2.150 120.851 118.700 0.003 0.000 2.476 35 N HA 0.189 4.925 4.740 -0.008 0.000 0.275 35 N C -0.536 174.977 175.510 0.005 0.000 1.190 35 N CA -0.560 52.491 53.050 0.001 0.000 0.977 35 N CB 0.793 39.280 38.487 0.000 0.000 1.200 35 N HN 0.703 nan 8.380 nan 0.000 0.515 36 E N -0.118 120.081 120.200 -0.002 0.000 2.568 36 E HA 0.149 4.494 4.350 -0.008 0.000 0.262 36 E C 1.025 177.624 176.600 -0.002 0.000 0.961 36 E CA 1.383 57.778 56.400 -0.009 0.000 0.945 36 E CB -0.258 29.430 29.700 -0.021 0.000 0.924 36 E HN 0.733 nan 8.360 nan 0.000 0.467 37 G N 3.173 111.972 108.800 -0.001 0.000 2.234 37 G HA2 -0.318 3.637 3.960 -0.008 0.000 0.260 37 G HA3 -0.318 3.637 3.960 -0.008 0.000 0.260 37 G C 0.151 175.130 174.900 0.131 0.000 0.987 37 G CA 0.533 45.661 45.100 0.047 0.000 0.625 37 G HN 0.563 nan 8.290 nan 0.000 0.532 38 Q N -0.273 119.571 119.800 0.073 0.000 2.204 38 Q HA 0.692 5.028 4.340 -0.008 0.000 0.254 38 Q C 0.128 176.154 176.000 0.044 0.000 0.981 38 Q CA -0.327 55.504 55.803 0.048 0.000 0.897 38 Q CB 2.669 31.417 28.738 0.017 0.000 1.273 38 Q HN 0.874 nan 8.270 nan 0.000 0.464 39 V N -2.054 117.864 119.914 0.006 0.000 3.040 39 V HA 0.492 4.607 4.120 -0.008 0.000 0.312 39 V C -1.091 174.989 176.094 -0.022 0.000 1.115 39 V CA -1.009 61.288 62.300 -0.005 0.000 0.998 39 V CB 2.018 33.826 31.823 -0.025 0.000 1.042 39 V HN 0.722 nan 8.190 nan 0.000 0.433 40 Q N 1.716 121.510 119.800 -0.009 0.000 2.333 40 Q HA 0.673 5.008 4.340 -0.008 0.000 0.265 40 Q C -1.647 174.360 176.000 0.012 0.000 0.989 40 Q CA -0.369 55.432 55.803 -0.004 0.000 0.842 40 Q CB 1.986 30.730 28.738 0.009 0.000 1.262 40 Q HN 0.835 nan 8.270 nan 0.000 0.451 41 V N 3.852 123.779 119.914 0.023 0.000 2.715 41 V HA 0.536 4.652 4.120 -0.008 0.000 0.310 41 V C -0.205 175.992 176.094 0.170 0.000 1.054 41 V CA -0.937 61.425 62.300 0.103 0.000 0.928 41 V CB 2.003 33.890 31.823 0.107 0.000 1.007 41 V HN 0.695 nan 8.190 nan 0.000 0.437 42 R N 1.532 122.146 120.500 0.191 0.000 2.294 42 R HA 0.485 4.821 4.340 -0.008 0.000 0.319 42 R C -0.411 176.028 176.300 0.233 0.000 0.984 42 R CA -0.273 55.928 56.100 0.169 0.000 0.861 42 R CB 1.101 31.453 30.300 0.086 0.000 1.104 42 R HN 0.838 nan 8.270 nan 0.000 0.451 43 T N 5.876 120.569 114.554 0.231 0.000 2.814 43 T HA 0.149 4.494 4.350 -0.008 0.000 0.297 43 T C 1.172 175.792 174.700 -0.133 0.000 0.956 43 T CA -0.209 61.944 62.100 0.088 0.000 1.123 43 T CB 0.835 69.793 68.868 0.150 0.000 0.902 43 T HN 0.556 nan 8.240 nan 0.000 0.528 44 L N 1.720 122.778 121.223 -0.275 0.000 2.349 44 L HA 0.338 4.673 4.340 -0.008 0.000 0.200 44 L C -0.367 176.035 176.870 -0.780 0.000 1.064 44 L CA 0.355 54.934 54.840 -0.435 0.000 0.821 44 L CB 0.249 42.150 42.059 -0.264 0.000 1.027 44 L HN 0.572 nan 8.230 nan 0.000 0.476 45 Y N -0.408 119.724 120.300 -0.281 0.000 2.524 45 Y HA 0.628 5.174 4.550 -0.007 0.000 0.347 45 Y C -0.616 175.074 175.900 -0.350 0.000 1.005 45 Y CA -0.726 57.217 58.100 -0.263 0.000 1.025 45 Y CB 1.868 40.208 38.460 -0.199 0.000 1.275 45 Y HN -0.205 nan 8.280 nan 0.000 0.460 46 L N 1.557 122.686 121.223 -0.157 0.000 2.370 46 L HA 0.604 4.939 4.340 -0.008 0.000 0.266 46 L C -0.226 176.555 176.870 -0.148 0.000 1.002 46 L CA -0.901 53.802 54.840 -0.228 0.000 0.818 46 L CB 2.353 44.154 42.059 -0.429 0.000 1.325 46 L HN 0.591 nan 8.230 nan 0.000 0.418 47 S N 1.327 116.990 115.700 -0.062 0.000 2.554 47 S HA 0.650 5.116 4.470 -0.008 0.000 0.278 47 S C -0.571 174.053 174.600 0.041 0.000 1.242 47 S CA -0.655 57.551 58.200 0.011 0.000 1.051 47 S CB 1.222 64.468 63.200 0.076 0.000 0.986 47 S HN 0.395 nan 8.310 nan 0.000 0.502 48 V N 1.820 121.772 119.914 0.064 0.000 2.581 48 V HA 0.833 4.949 4.120 -0.008 0.000 0.303 48 V C -1.147 175.085 176.094 0.230 0.000 1.041 48 V CA -0.769 61.648 62.300 0.196 0.000 0.907 48 V CB 1.523 33.481 31.823 0.226 0.000 0.994 48 V HN 0.861 nan 8.190 nan 0.000 0.442 49 D N 3.387 123.953 120.400 0.276 0.000 2.661 49 D HA 0.509 5.144 4.640 -0.008 0.000 0.228 49 D C -2.429 174.041 176.300 0.284 0.000 1.183 49 D CA -1.170 52.977 54.000 0.244 0.000 0.844 49 D CB 2.710 43.699 40.800 0.315 0.000 1.555 49 D HN 0.245 nan 8.370 nan 0.000 0.453 50 P HA -0.191 nan 4.420 nan 0.000 0.216 50 P C 1.130 178.722 177.300 0.486 0.000 1.150 50 P CA 1.080 64.406 63.100 0.378 0.000 0.837 50 P CB -0.092 31.732 31.700 0.206 0.000 0.786 51 Y N -1.415 119.091 120.300 0.342 0.000 2.315 51 Y HA -0.156 4.389 4.550 -0.009 0.000 0.288 51 Y C 1.932 177.897 175.900 0.109 0.000 1.154 51 Y CA 0.948 59.167 58.100 0.199 0.000 1.229 51 Y CB -1.763 36.764 38.460 0.112 0.000 0.980 51 Y HN -0.128 nan 8.280 nan 0.000 0.540 52 M N 0.262 119.501 119.600 -0.601 0.000 2.267 52 M HA -0.185 4.290 4.480 -0.008 0.000 0.263 52 M C 2.266 178.400 176.300 -0.277 0.000 1.063 52 M CA 1.833 56.792 55.300 -0.569 0.000 1.090 52 M CB -0.281 32.062 32.600 -0.428 0.000 1.392 52 M HN 0.245 nan 8.290 nan 0.000 0.422 53 R N 0.632 121.226 120.500 0.155 0.000 2.103 53 R HA -0.150 4.185 4.340 -0.008 0.000 0.242 53 R C 1.928 178.209 176.300 -0.031 0.000 1.142 53 R CA 2.239 58.488 56.100 0.249 0.000 0.960 53 R CB -1.170 29.374 30.300 0.406 0.000 0.858 53 R HN 0.466 nan 8.270 nan 0.000 0.439 54 C N 0.204 119.427 119.300 -0.127 0.000 2.425 54 C HA -0.014 4.441 4.460 -0.008 0.000 0.277 54 C C 2.291 177.156 174.990 -0.208 0.000 1.280 54 C CA 0.952 59.874 59.018 -0.159 0.000 1.744 54 C CB -0.986 26.680 27.740 -0.123 0.000 1.989 54 C HN 0.498 nan 8.230 nan 0.000 0.491 55 R N 0.450 120.720 120.500 -0.384 0.000 2.276 55 R HA 0.085 4.420 4.340 -0.008 0.000 0.203 55 R C 1.850 177.901 176.300 -0.416 0.000 1.017 55 R CA 0.730 56.456 56.100 -0.624 0.000 1.010 55 R CB -0.253 29.209 30.300 -1.397 0.000 0.900 55 R HN 0.598 nan 8.270 nan 0.000 0.469 56 M N 0.295 119.767 119.600 -0.213 0.000 2.419 56 M HA -0.010 4.465 4.480 -0.008 0.000 0.264 56 M C 0.075 176.357 176.300 -0.030 0.000 1.082 56 M CA 0.689 55.978 55.300 -0.019 0.000 1.119 56 M CB 0.020 32.634 32.600 0.024 0.000 1.398 56 M HN 0.008 nan 8.290 nan 0.000 0.453 57 N N 0.669 119.333 118.700 -0.060 0.000 2.463 57 N HA 0.069 4.805 4.740 -0.008 0.000 0.270 57 N C 0.559 176.044 175.510 -0.042 0.000 1.205 57 N CA -0.104 52.921 53.050 -0.042 0.000 0.974 57 N CB 0.683 39.142 38.487 -0.047 0.000 1.197 57 N HN 0.150 nan 8.380 nan 0.000 0.504 58 E N -0.305 119.879 120.200 -0.028 0.000 2.106 58 E HA -0.139 4.206 4.350 -0.008 0.000 0.192 58 E C -0.381 176.200 176.600 -0.031 0.000 0.984 58 E CA 1.021 57.407 56.400 -0.024 0.000 0.806 58 E CB 0.170 29.860 29.700 -0.016 0.000 0.750 58 E HN 0.443 nan 8.360 nan 0.000 0.458 59 D N -0.200 120.180 120.400 -0.034 0.000 2.425 59 D HA 0.025 4.661 4.640 -0.008 0.000 0.240 59 D C 0.721 176.993 176.300 -0.048 0.000 1.080 59 D CA -0.189 53.789 54.000 -0.036 0.000 0.836 59 D CB 1.556 42.342 40.800 -0.024 0.000 1.125 59 D HN -0.071 nan 8.370 nan 0.000 0.525 60 T N 0.851 115.370 114.554 -0.057 0.000 3.035 60 T HA 0.135 4.480 4.350 -0.008 0.000 0.268 60 T C 1.561 176.234 174.700 -0.045 0.000 1.109 60 T CA 0.859 62.919 62.100 -0.067 0.000 1.119 60 T CB -0.195 68.632 68.868 -0.068 0.000 0.900 60 T HN 0.718 nan 8.240 nan 0.000 0.503 61 G N 0.119 108.904 108.800 -0.026 0.000 2.179 61 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.260 61 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.260 61 G C 0.233 175.143 174.900 0.017 0.000 0.977 61 G CA 0.513 45.609 45.100 -0.006 0.000 0.641 61 G HN 1.186 nan 8.290 nan 0.000 0.533 62 T N -1.376 113.189 114.554 0.018 0.000 3.012 62 T HA 0.490 4.835 4.350 -0.008 0.000 0.330 62 T C 0.047 174.772 174.700 0.042 0.000 1.321 62 T CA 0.320 62.457 62.100 0.060 0.000 1.067 62 T CB 1.209 70.140 68.868 0.105 0.000 1.235 62 T HN -0.101 nan 8.240 nan 0.000 0.479 63 D N 2.037 122.446 120.400 0.015 0.000 2.348 63 D HA 0.004 4.639 4.640 -0.008 0.000 0.216 63 D C 0.996 177.216 176.300 -0.133 0.000 0.970 63 D CA 0.950 54.897 54.000 -0.087 0.000 0.889 63 D CB 0.193 40.894 40.800 -0.165 0.000 0.912 63 D HN 0.621 nan 8.370 nan 0.000 0.524 64 Y N 0.666 120.937 120.300 -0.050 0.000 2.439 64 Y HA 0.017 4.563 4.550 -0.007 0.000 0.292 64 Y C 1.443 177.322 175.900 -0.036 0.000 1.130 64 Y CA 0.471 58.541 58.100 -0.051 0.000 1.254 64 Y CB 0.148 38.567 38.460 -0.067 0.000 1.000 64 Y HN -0.008 nan 8.280 nan 0.000 0.554 65 I N -2.631 117.994 120.570 0.092 0.000 2.722 65 I HA 0.545 4.710 4.170 -0.008 0.000 0.295 65 I C -0.563 175.534 176.117 -0.034 0.000 1.161 65 I CA -1.088 60.239 61.300 0.046 0.000 1.032 65 I CB 2.277 40.331 38.000 0.089 0.000 1.244 65 I HN -0.220 nan 8.210 nan 0.000 0.421 66 T N 1.105 115.609 114.554 -0.084 0.000 2.945 66 T HA 0.685 5.030 4.350 -0.008 0.000 0.286 66 T C -2.789 171.818 174.700 -0.156 0.000 1.025 66 T CA -2.124 59.914 62.100 -0.104 0.000 1.039 66 T CB 1.589 70.397 68.868 -0.100 0.000 1.068 66 T HN 0.509 nan 8.240 nan 0.000 0.497 67 P HA 0.169 nan 4.420 nan 0.000 0.275 67 P C -0.337 176.935 177.300 -0.047 0.000 1.227 67 P CA -0.568 62.455 63.100 -0.128 0.000 0.781 67 P CB 0.437 32.099 31.700 -0.063 0.000 0.906 68 W N 1.777 123.040 121.300 -0.062 0.000 2.150 68 W HA 0.158 4.813 4.660 -0.009 0.000 0.341 68 W C 0.691 177.164 176.519 -0.078 0.000 1.276 68 W CA 0.333 57.628 57.345 -0.083 0.000 1.238 68 W CB -0.268 29.122 29.460 -0.116 0.000 1.128 68 W HN 0.322 nan 8.180 nan 0.000 0.581 69 Q N 1.576 121.476 119.800 0.166 0.000 2.274 69 Q HA 0.393 4.728 4.340 -0.008 0.000 0.260 69 Q C -0.094 175.921 176.000 0.025 0.000 0.974 69 Q CA -1.121 54.720 55.803 0.064 0.000 0.876 69 Q CB 1.829 30.588 28.738 0.035 0.000 1.297 69 Q HN 0.341 nan 8.270 nan 0.000 0.446 70 L N 1.515 122.741 121.223 0.006 0.000 2.578 70 L HA -0.107 4.228 4.340 -0.008 0.000 0.279 70 L C 0.730 177.588 176.870 -0.021 0.000 1.227 70 L CA 0.548 55.378 54.840 -0.017 0.000 0.900 70 L CB -0.066 41.983 42.059 -0.016 0.000 1.144 70 L HN 0.846 nan 8.230 nan 0.000 0.496 71 S N -0.356 115.324 115.700 -0.033 0.000 3.127 71 S HA -0.263 4.202 4.470 -0.008 0.000 0.281 71 S C 0.295 174.876 174.600 -0.031 0.000 1.293 71 S CA 1.295 59.479 58.200 -0.027 0.000 1.156 71 S CB -1.543 61.648 63.200 -0.015 0.000 1.389 71 S HN 0.901 nan 8.310 nan 0.000 0.672 72 Q N 0.427 120.200 119.800 -0.044 0.000 2.222 72 Q HA 0.770 5.105 4.340 -0.008 0.000 0.252 72 Q C 0.071 176.005 176.000 -0.110 0.000 0.926 72 Q CA 0.058 55.829 55.803 -0.052 0.000 0.899 72 Q CB 1.162 29.882 28.738 -0.030 0.000 1.250 72 Q HN 0.897 nan 8.270 nan 0.000 0.441 73 V N 2.372 122.227 119.914 -0.100 0.000 2.694 73 V HA 0.365 4.481 4.120 -0.008 0.000 0.306 73 V C 0.560 176.458 176.094 -0.325 0.000 1.054 73 V CA 0.643 62.857 62.300 -0.144 0.000 1.161 73 V CB 0.561 32.348 31.823 -0.060 0.000 0.916 73 V HN 1.119 nan 8.190 nan 0.000 0.490 74 V N 4.184 123.744 119.914 -0.589 0.000 3.134 74 V HA 0.877 4.992 4.120 -0.008 0.000 0.313 74 V C -0.470 175.028 176.094 -0.993 0.000 1.069 74 V CA -0.477 61.072 62.300 -1.252 0.000 1.048 74 V CB 1.776 32.306 31.823 -2.155 0.000 1.119 74 V HN 1.028 nan 8.190 nan 0.000 0.461 75 D N -0.591 119.312 120.400 -0.828 0.000 2.599 75 D HA 0.837 5.473 4.640 -0.008 0.000 0.252 75 D C -0.199 176.308 176.300 0.346 0.000 1.232 75 D CA 0.153 54.087 54.000 -0.109 0.000 0.819 75 D CB 1.382 42.345 40.800 0.272 0.000 1.401 75 D HN 1.336 nan 8.370 nan 0.000 0.429 76 G N -1.621 107.552 108.800 0.623 0.000 2.321 76 G HA2 0.570 4.526 3.960 -0.008 0.000 0.296 76 G HA3 0.570 4.526 3.960 -0.008 0.000 0.296 76 G C -0.377 174.796 174.900 0.455 0.000 1.287 76 G CA -0.346 45.126 45.100 0.619 0.000 0.846 76 G HN 0.758 nan 8.290 nan 0.000 0.508 77 G N -0.962 108.012 108.800 0.291 0.000 2.321 77 G HA2 0.596 4.551 3.960 -0.008 0.000 0.237 77 G HA3 0.596 4.551 3.960 -0.008 0.000 0.237 77 G C 0.450 175.407 174.900 0.096 0.000 1.282 77 G CA 1.058 46.219 45.100 0.101 0.000 0.886 77 G HN 1.623 nan 8.290 nan 0.000 0.528 78 G N 0.046 108.858 108.800 0.021 0.000 2.677 78 G HA2 0.583 4.538 3.960 -0.008 0.000 0.291 78 G HA3 0.583 4.538 3.960 -0.008 0.000 0.291 78 G C -1.567 173.051 174.900 -0.471 0.000 1.435 78 G CA -0.705 44.206 45.100 -0.315 0.000 0.826 78 G HN 0.957 nan 8.290 nan 0.000 0.491 79 I N 0.108 120.237 120.570 -0.735 0.000 2.686 79 I HA 0.836 5.002 4.170 -0.008 0.000 0.295 79 I C 0.121 175.861 176.117 -0.628 0.000 1.114 79 I CA -0.384 60.622 61.300 -0.491 0.000 1.038 79 I CB 2.140 40.087 38.000 -0.088 0.000 1.238 79 I HN 0.989 nan 8.210 nan 0.000 0.420 80 G N 6.235 114.901 108.800 -0.224 0.000 2.682 80 G HA2 0.545 4.500 3.960 -0.008 0.000 0.303 80 G HA3 0.545 4.500 3.960 -0.008 0.000 0.303 80 G C -2.170 172.925 174.900 0.326 0.000 1.341 80 G CA -0.634 44.528 45.100 0.103 0.000 0.784 80 G HN 0.685 nan 8.290 nan 0.000 0.497 81 I N 0.306 121.027 120.570 0.252 0.000 2.509 81 I HA 0.467 4.632 4.170 -0.008 0.000 0.293 81 I C -0.546 175.608 176.117 0.062 0.000 1.020 81 I CA -1.289 60.057 61.300 0.077 0.000 1.088 81 I CB 1.505 39.492 38.000 -0.022 0.000 1.267 81 I HN 0.236 nan 8.210 nan 0.000 0.430 82 I N 6.899 127.462 120.570 -0.012 0.000 2.517 82 I HA 0.066 4.231 4.170 -0.008 0.000 0.285 82 I C 1.076 177.182 176.117 -0.019 0.000 1.106 82 I CA 0.654 61.952 61.300 -0.004 0.000 1.402 82 I CB 0.701 38.685 38.000 -0.027 0.000 1.399 82 I HN 0.765 nan 8.210 nan 0.000 0.535 83 E N 3.960 124.163 120.200 0.005 0.000 2.307 83 E HA 0.077 4.422 4.350 -0.008 0.000 0.195 83 E C 0.373 176.973 176.600 -0.000 0.000 0.975 83 E CA 0.335 56.736 56.400 0.002 0.000 0.878 83 E CB 0.825 30.536 29.700 0.017 0.000 0.845 83 E HN 0.626 nan 8.360 nan 0.000 0.488 84 E N 0.166 120.367 120.200 0.003 0.000 2.363 84 E HA 0.271 4.616 4.350 -0.008 0.000 0.281 84 E C -1.823 174.783 176.600 0.010 0.000 0.953 84 E CA -0.351 56.052 56.400 0.005 0.000 0.778 84 E CB 2.147 31.852 29.700 0.007 0.000 1.220 84 E HN -0.053 nan 8.360 nan 0.000 0.431 85 S N 2.735 118.444 115.700 0.016 0.000 2.571 85 S HA 0.432 4.898 4.470 -0.008 0.000 0.284 85 S C -0.616 174.007 174.600 0.039 0.000 1.128 85 S CA -0.579 57.641 58.200 0.034 0.000 0.970 85 S CB 1.078 64.302 63.200 0.041 0.000 1.039 85 S HN 0.497 nan 8.310 nan 0.000 0.485 86 K N 2.600 123.030 120.400 0.051 0.000 2.537 86 K HA 0.146 4.461 4.320 -0.008 0.000 0.206 86 K C -0.252 176.380 176.600 0.052 0.000 1.041 86 K CA -0.392 55.917 56.287 0.037 0.000 1.090 86 K CB 0.252 32.764 32.500 0.019 0.000 0.833 86 K HN 0.630 nan 8.250 nan 0.000 0.493 87 H N 1.045 120.112 119.070 -0.006 0.000 2.458 87 H HA 0.078 4.630 4.556 -0.007 0.000 0.330 87 H C 0.923 176.250 175.328 -0.001 0.000 1.111 87 H CA 0.217 56.264 56.048 -0.003 0.000 1.245 87 H CB 1.691 31.452 29.762 -0.003 0.000 1.456 87 H HN 0.129 nan 8.280 nan 0.000 0.488 88 T N 0.785 115.241 114.554 -0.164 0.000 2.867 88 T HA -0.116 4.229 4.350 -0.008 0.000 0.268 88 T C 0.973 175.748 174.700 0.125 0.000 1.057 88 T CA 1.417 63.503 62.100 -0.022 0.000 1.136 88 T CB -0.050 68.758 68.868 -0.100 0.000 0.874 88 T HN 0.632 nan 8.240 nan 0.000 0.466 89 N N 0.321 119.227 118.700 0.342 0.000 2.270 89 N HA 0.380 5.116 4.740 -0.008 0.000 0.198 89 N C -0.588 175.004 175.510 0.138 0.000 1.117 89 N CA -0.162 53.023 53.050 0.226 0.000 0.845 89 N CB 0.234 38.859 38.487 0.230 0.000 0.980 89 N HN 0.351 nan 8.380 nan 0.000 0.486 90 L N -0.421 120.893 121.223 0.151 0.000 2.370 90 L HA 0.536 4.871 4.340 -0.008 0.000 0.266 90 L C -0.315 176.581 176.870 0.043 0.000 1.002 90 L CA -0.628 54.236 54.840 0.040 0.000 0.818 90 L CB 2.354 44.390 42.059 -0.037 0.000 1.325 90 L HN -0.170 nan 8.230 nan 0.000 0.418 91 T N 1.054 115.613 114.554 0.010 0.000 2.916 91 T HA 0.248 4.593 4.350 -0.008 0.000 0.305 91 T C -0.794 173.890 174.700 -0.027 0.000 1.119 91 T CA -0.729 61.371 62.100 0.001 0.000 1.008 91 T CB 1.589 70.459 68.868 0.003 0.000 1.129 91 T HN 0.564 nan 8.240 nan 0.000 0.480 92 K N 1.915 122.300 120.400 -0.024 0.000 2.511 92 K HA 0.196 4.511 4.320 -0.008 0.000 0.277 92 K C 1.254 177.807 176.600 -0.079 0.000 1.025 92 K CA 1.861 58.123 56.287 -0.041 0.000 1.112 92 K CB -0.539 31.945 32.500 -0.027 0.000 0.859 92 K HN 1.036 nan 8.250 nan 0.000 0.485 93 G N 3.208 111.929 108.800 -0.132 0.000 2.213 93 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.226 93 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.226 93 G C -0.431 174.223 174.900 -0.411 0.000 0.992 93 G CA 0.047 45.004 45.100 -0.238 0.000 0.632 93 G HN 0.720 nan 8.290 nan 0.000 0.511 94 D N 0.670 120.914 120.400 -0.260 0.000 2.455 94 D HA 0.444 5.079 4.640 -0.008 0.000 0.241 94 D C 0.372 176.486 176.300 -0.310 0.000 1.138 94 D CA 0.306 54.171 54.000 -0.224 0.000 0.877 94 D CB 0.247 41.005 40.800 -0.071 0.000 1.187 94 D HN 0.098 nan 8.370 nan 0.000 0.451 95 F N 1.025 121.007 119.950 0.053 0.000 2.404 95 F HA 0.325 4.848 4.527 -0.006 0.000 0.345 95 F C 0.717 176.542 175.800 0.041 0.000 1.110 95 F CA -0.745 57.291 58.000 0.060 0.000 1.130 95 F CB 0.920 39.959 39.000 0.064 0.000 1.129 95 F HN -0.004 nan 8.300 nan 0.000 0.500 96 V N -0.509 119.562 119.914 0.262 0.000 3.007 96 V HA 0.937 5.052 4.120 -0.008 0.000 0.311 96 V C -0.504 175.757 176.094 0.278 0.000 1.120 96 V CA -0.860 61.568 62.300 0.213 0.000 0.980 96 V CB 1.545 33.495 31.823 0.211 0.000 1.033 96 V HN 0.797 nan 8.190 nan 0.000 0.429 97 T N -0.627 114.054 114.554 0.213 0.000 2.916 97 T HA 0.834 5.179 4.350 -0.008 0.000 0.292 97 T C -0.405 174.495 174.700 0.334 0.000 1.055 97 T CA -0.437 61.804 62.100 0.236 0.000 1.009 97 T CB 1.764 70.625 68.868 -0.011 0.000 1.118 97 T HN 1.440 nan 8.240 nan 0.000 0.497 98 S N -0.336 115.624 115.700 0.433 0.000 2.546 98 S HA 0.552 5.017 4.470 -0.008 0.000 0.274 98 S C -0.129 174.619 174.600 0.245 0.000 1.121 98 S CA -0.869 57.558 58.200 0.378 0.000 0.887 98 S CB 0.895 64.327 63.200 0.388 0.000 1.094 98 S HN 0.638 nan 8.310 nan 0.000 0.474 99 F N 1.690 121.659 119.950 0.031 0.000 2.407 99 F HA 0.142 4.665 4.527 -0.007 0.000 0.299 99 F C 0.344 175.856 175.800 -0.479 0.000 1.097 99 F CA 0.701 58.546 58.000 -0.259 0.000 1.422 99 F CB 0.144 38.855 39.000 -0.482 0.000 1.067 99 F HN 0.555 nan 8.300 nan 0.000 0.539 100 Y N -1.355 119.207 120.300 0.437 0.000 2.516 100 Y HA 0.143 4.689 4.550 -0.007 0.000 0.341 100 Y C -0.163 175.931 175.900 0.323 0.000 0.912 100 Y CA -1.559 56.752 58.100 0.351 0.000 1.167 100 Y CB -0.437 38.173 38.460 0.250 0.000 1.195 100 Y HN 0.004 nan 8.280 nan 0.000 0.610 101 W N 5.176 126.650 121.300 0.290 0.000 2.368 101 W HA 0.240 4.896 4.660 -0.006 0.000 0.316 101 W C -2.714 173.982 176.519 0.295 0.000 1.375 101 W CA -2.261 55.234 57.345 0.250 0.000 1.261 101 W CB 1.128 30.713 29.460 0.209 0.000 1.298 101 W HN 0.221 nan 8.180 nan 0.000 0.539 102 P HA -0.097 nan 4.420 nan 0.000 0.271 102 P C -0.528 177.103 177.300 0.551 0.000 1.216 102 P CA 0.317 63.597 63.100 0.299 0.000 0.776 102 P CB 0.272 32.040 31.700 0.113 0.000 0.881 103 W N 4.088 125.462 121.300 0.123 0.000 2.110 103 W HA 0.319 4.974 4.660 -0.007 0.000 0.450 103 W C 0.611 177.162 176.519 0.054 0.000 0.893 103 W CA 0.470 57.857 57.345 0.069 0.000 1.688 103 W CB -1.071 28.355 29.460 -0.057 0.000 1.779 103 W HN 0.373 nan 8.180 nan 0.000 0.300 104 Q N 0.365 120.345 119.800 0.300 0.000 2.386 104 Q HA 0.128 4.463 4.340 -0.008 0.000 0.274 104 Q C 1.020 177.128 176.000 0.181 0.000 1.011 104 Q CA -0.097 55.819 55.803 0.188 0.000 0.867 104 Q CB 1.556 30.387 28.738 0.156 0.000 1.409 104 Q HN 0.212 nan 8.270 nan 0.000 0.395 105 T N 0.130 114.748 114.554 0.107 0.000 2.777 105 T HA 0.110 4.455 4.350 -0.008 0.000 0.266 105 T C 0.222 174.994 174.700 0.121 0.000 1.040 105 T CA 0.887 63.037 62.100 0.083 0.000 1.141 105 T CB 0.071 68.958 68.868 0.032 0.000 0.868 105 T HN 0.404 nan 8.240 nan 0.000 0.444 106 K N 1.096 121.563 120.400 0.113 0.000 2.443 106 K HA 0.628 4.944 4.320 -0.008 0.000 0.252 106 K C -1.367 175.287 176.600 0.089 0.000 0.933 106 K CA -0.930 55.424 56.287 0.112 0.000 0.792 106 K CB 3.047 35.590 32.500 0.073 0.000 1.185 106 K HN 0.220 nan 8.250 nan 0.000 0.425 107 V N 0.146 120.099 119.914 0.066 0.000 2.876 107 V HA 0.631 4.746 4.120 -0.008 0.000 0.312 107 V C -0.633 175.431 176.094 -0.049 0.000 1.085 107 V CA -1.002 61.293 62.300 -0.008 0.000 0.945 107 V CB 1.691 33.460 31.823 -0.091 0.000 1.017 107 V HN 0.666 nan 8.190 nan 0.000 0.428 108 I N 4.386 124.927 120.570 -0.048 0.000 2.321 108 I HA 0.569 4.734 4.170 -0.008 0.000 0.291 108 I C -0.521 175.547 176.117 -0.082 0.000 0.998 108 I CA -0.306 60.965 61.300 -0.049 0.000 1.227 108 I CB 1.389 39.378 38.000 -0.018 0.000 1.368 108 I HN 0.481 nan 8.210 nan 0.000 0.466 109 L N 4.638 125.799 121.223 -0.104 0.000 2.350 109 L HA 0.429 4.764 4.340 -0.008 0.000 0.260 109 L C -0.411 176.417 176.870 -0.071 0.000 1.015 109 L CA -0.957 53.809 54.840 -0.123 0.000 0.821 109 L CB 2.258 44.172 42.059 -0.241 0.000 1.370 109 L HN 0.474 nan 8.230 nan 0.000 0.416 110 D N 0.995 121.367 120.400 -0.047 0.000 2.382 110 D HA 0.043 4.679 4.640 -0.008 0.000 0.259 110 D C 1.141 177.428 176.300 -0.021 0.000 1.224 110 D CA 0.424 54.422 54.000 -0.005 0.000 0.894 110 D CB 1.973 42.778 40.800 0.010 0.000 1.127 110 D HN 0.687 nan 8.370 nan 0.000 0.487 111 G N 4.470 113.276 108.800 0.009 0.000 2.485 111 G HA2 -0.312 3.644 3.960 -0.008 0.000 0.221 111 G HA3 -0.312 3.644 3.960 -0.008 0.000 0.221 111 G C 1.340 176.100 174.900 -0.233 0.000 1.115 111 G CA 0.276 45.281 45.100 -0.158 0.000 0.751 111 G HN 0.522 nan 8.290 nan 0.000 0.567 112 N N 0.938 119.631 118.700 -0.011 0.000 2.396 112 N HA -0.090 4.645 4.740 -0.008 0.000 0.180 112 N C 2.423 177.942 175.510 0.015 0.000 1.028 112 N CA 1.301 54.370 53.050 0.031 0.000 0.893 112 N CB -0.190 38.356 38.487 0.099 0.000 0.967 112 N HN 0.487 nan 8.380 nan 0.000 0.440 113 S N -0.275 115.431 115.700 0.010 0.000 2.561 113 S HA 0.117 4.582 4.470 -0.008 0.000 0.225 113 S C 0.787 175.424 174.600 0.061 0.000 0.977 113 S CA -0.061 58.167 58.200 0.047 0.000 0.926 113 S CB -0.153 63.074 63.200 0.046 0.000 0.769 113 S HN 0.096 nan 8.310 nan 0.000 0.533 114 L N 1.291 122.519 121.223 0.008 0.000 2.334 114 L HA 0.617 4.952 4.340 -0.008 0.000 0.272 114 L C -0.076 176.820 176.870 0.043 0.000 1.020 114 L CA -0.724 54.138 54.840 0.036 0.000 0.812 114 L CB 1.256 43.303 42.059 -0.021 0.000 1.264 114 L HN 0.065 nan 8.230 nan 0.000 0.439 115 E N 1.119 121.368 120.200 0.082 0.000 2.210 115 E HA 0.170 4.515 4.350 -0.008 0.000 0.266 115 E C -0.951 175.667 176.600 0.030 0.000 0.883 115 E CA -0.539 55.894 56.400 0.056 0.000 0.761 115 E CB 2.428 32.178 29.700 0.082 0.000 1.156 115 E HN 0.180 nan 8.360 nan 0.000 0.412 116 K N 1.637 122.046 120.400 0.015 0.000 2.326 116 K HA 0.343 4.659 4.320 -0.008 0.000 0.275 116 K C -0.111 176.473 176.600 -0.026 0.000 1.018 116 K CA -0.424 55.873 56.287 0.016 0.000 0.962 116 K CB 0.335 32.849 32.500 0.024 0.000 0.953 116 K HN 0.413 nan 8.250 nan 0.000 0.475 117 V N 0.197 120.081 119.914 -0.051 0.000 2.864 117 V HA 0.579 4.694 4.120 -0.008 0.000 0.314 117 V C -0.678 175.424 176.094 0.014 0.000 1.073 117 V CA -1.060 61.123 62.300 -0.196 0.000 0.956 117 V CB 2.081 33.463 31.823 -0.736 0.000 1.023 117 V HN 0.876 nan 8.190 nan 0.000 0.435 118 D N 4.323 124.777 120.400 0.089 0.000 2.396 118 D HA 0.486 5.121 4.640 -0.008 0.000 0.225 118 D C -1.525 174.981 176.300 0.343 0.000 1.121 118 D CA -2.285 51.839 54.000 0.208 0.000 0.853 118 D CB 2.084 42.986 40.800 0.171 0.000 1.043 118 D HN 0.421 nan 8.370 nan 0.000 0.500 119 P HA -0.154 nan 4.420 nan 0.000 0.223 119 P C 1.041 178.408 177.300 0.112 0.000 1.144 119 P CA 0.910 64.120 63.100 0.183 0.000 0.783 119 P CB 0.398 32.102 31.700 0.007 0.000 0.771 120 Q N -0.366 119.515 119.800 0.134 0.000 2.170 120 Q HA -0.095 4.241 4.340 -0.008 0.000 0.203 120 Q C 2.256 178.324 176.000 0.113 0.000 0.976 120 Q CA 0.964 56.830 55.803 0.105 0.000 0.858 120 Q CB -0.617 28.179 28.738 0.097 0.000 0.907 120 Q HN 0.327 nan 8.270 nan 0.000 0.433 121 L N 0.215 121.529 121.223 0.152 0.000 2.187 121 L HA -0.132 4.204 4.340 -0.008 0.000 0.213 121 L C 1.833 178.714 176.870 0.019 0.000 1.100 121 L CA 0.800 55.715 54.840 0.125 0.000 0.765 121 L CB -0.212 41.993 42.059 0.243 0.000 0.904 121 L HN 0.205 nan 8.230 nan 0.000 0.437 122 V N -5.664 114.177 119.914 -0.122 0.000 3.085 122 V HA 0.248 4.364 4.120 -0.008 0.000 0.345 122 V C 0.034 176.175 176.094 0.079 0.000 1.397 122 V CA -0.496 61.681 62.300 -0.205 0.000 1.165 122 V CB -0.003 31.387 31.823 -0.722 0.000 1.153 122 V HN 0.269 nan 8.190 nan 0.000 0.495 123 D N 1.792 122.302 120.400 0.183 0.000 2.701 123 D HA -0.199 4.437 4.640 -0.008 0.000 0.235 123 D C 1.564 177.892 176.300 0.047 0.000 1.155 123 D CA 1.823 55.915 54.000 0.153 0.000 0.649 123 D CB -1.429 39.524 40.800 0.255 0.000 1.050 123 D HN 1.327 nan 8.370 nan 0.000 0.425 124 G N -0.189 108.588 108.800 -0.038 0.000 2.189 124 G HA2 -0.392 3.563 3.960 -0.008 0.000 0.267 124 G HA3 -0.392 3.563 3.960 -0.008 0.000 0.267 124 G C 0.243 175.003 174.900 -0.233 0.000 0.975 124 G CA 0.501 45.528 45.100 -0.123 0.000 0.644 124 G HN 0.669 nan 8.290 nan 0.000 0.537 125 H N 1.258 120.088 119.070 -0.401 0.000 2.923 125 H HA 0.383 4.935 4.556 -0.006 0.000 0.251 125 H C 2.016 176.880 175.328 -0.773 0.000 1.741 125 H CA 0.049 55.681 56.048 -0.694 0.000 1.387 125 H CB -0.408 28.657 29.762 -1.162 0.000 1.740 125 H HN 0.336 nan 8.280 nan 0.000 0.544 126 L N 1.917 122.856 121.223 -0.472 0.000 2.129 126 L HA -0.247 4.089 4.340 -0.008 0.000 0.212 126 L C 2.486 179.140 176.870 -0.360 0.000 1.087 126 L CA 1.542 56.198 54.840 -0.306 0.000 0.757 126 L CB -0.381 41.572 42.059 -0.175 0.000 0.896 126 L HN 0.471 nan 8.230 nan 0.000 0.434 127 S N -1.419 113.853 115.700 -0.713 0.000 2.447 127 S HA -0.173 4.292 4.470 -0.008 0.000 0.233 127 S C 1.814 176.303 174.600 -0.185 0.000 1.006 127 S CA 0.556 58.363 58.200 -0.654 0.000 0.957 127 S CB -0.539 62.132 63.200 -0.881 0.000 0.773 127 S HN 0.353 nan 8.310 nan 0.000 0.507 128 Y N 0.757 120.859 120.300 -0.329 0.000 2.497 128 Y HA 0.178 4.724 4.550 -0.006 0.000 0.292 128 Y C 1.553 177.262 175.900 -0.317 0.000 1.137 128 Y CA -0.886 56.973 58.100 -0.402 0.000 1.285 128 Y CB -1.203 36.885 38.460 -0.619 0.000 0.991 128 Y HN 0.273 nan 8.280 nan 0.000 0.556 129 F N -0.714 119.195 119.950 -0.068 0.000 2.502 129 F HA -0.058 4.466 4.527 -0.006 0.000 0.298 129 F C 1.678 177.409 175.800 -0.114 0.000 1.111 129 F CA 0.762 58.708 58.000 -0.091 0.000 1.445 129 F CB -0.535 38.408 39.000 -0.094 0.000 1.081 129 F HN -0.013 nan 8.300 nan 0.000 0.558 130 L N -1.762 119.490 121.223 0.049 0.000 2.607 130 L HA 0.300 4.635 4.340 -0.008 0.000 0.228 130 L C 1.591 178.447 176.870 -0.023 0.000 1.123 130 L CA 0.337 55.168 54.840 -0.015 0.000 0.890 130 L CB -0.434 41.606 42.059 -0.033 0.000 1.103 130 L HN 0.173 nan 8.230 nan 0.000 0.468 131 G N -1.031 107.749 108.800 -0.034 0.000 3.009 131 G HA2 0.317 4.272 3.960 -0.008 0.000 0.193 131 G HA3 0.317 4.272 3.960 -0.008 0.000 0.193 131 G C 1.018 175.866 174.900 -0.087 0.000 1.636 131 G CA 0.491 45.556 45.100 -0.059 0.000 0.832 131 G HN -0.028 nan 8.290 nan 0.000 0.795 132 A N -0.140 122.581 122.820 -0.164 0.000 1.933 132 A HA 0.215 4.531 4.320 -0.008 0.000 0.218 132 A C 1.629 179.137 177.584 -0.126 0.000 1.175 132 A CA 1.050 52.985 52.037 -0.171 0.000 0.628 132 A CB -0.479 18.343 19.000 -0.297 0.000 0.814 132 A HN 0.358 nan 8.150 nan 0.000 0.444 133 I N -0.379 120.098 120.570 -0.155 0.000 3.478 133 I HA 0.395 4.560 4.170 -0.008 0.000 0.347 133 I C 0.784 176.931 176.117 0.049 0.000 1.443 133 I CA 0.006 61.258 61.300 -0.080 0.000 1.097 133 I CB 0.031 37.909 38.000 -0.204 0.000 1.598 133 I HN 0.299 nan 8.210 nan 0.000 0.474 134 G N 0.311 109.111 108.800 0.000 0.000 2.846 134 G HA2 0.196 4.151 3.960 -0.008 0.000 0.299 134 G HA3 0.196 4.151 3.960 -0.008 0.000 0.299 134 G C 0.333 175.180 174.900 -0.088 0.000 1.242 134 G CA -0.412 44.677 45.100 -0.017 0.000 0.800 134 G HN -0.067 nan 8.290 nan 0.000 0.538 135 M N 0.403 119.930 119.600 -0.122 0.000 2.080 135 M HA -0.017 4.458 4.480 -0.008 0.000 0.260 135 M C -0.637 175.640 176.300 -0.037 0.000 1.068 135 M CA 2.067 57.294 55.300 -0.122 0.000 1.109 135 M CB -1.376 31.171 32.600 -0.089 0.000 1.342 135 M HN 0.204 nan 8.290 nan 0.000 0.405 136 P HA -0.046 nan 4.420 nan 0.000 0.216 136 P C 1.503 178.823 177.300 0.033 0.000 1.153 136 P CA 2.057 65.181 63.100 0.040 0.000 0.848 136 P CB -0.618 31.100 31.700 0.029 0.000 0.787 137 G N -0.027 108.770 108.800 -0.005 0.000 2.446 137 G HA2 -0.237 3.718 3.960 -0.008 0.000 0.217 137 G HA3 -0.237 3.718 3.960 -0.008 0.000 0.217 137 G C 1.523 176.445 174.900 0.036 0.000 1.168 137 G CA 0.610 45.713 45.100 0.005 0.000 0.771 137 G HN 0.215 nan 8.290 nan 0.000 0.551 138 L N 0.426 121.649 121.223 -0.001 0.000 2.046 138 L HA -0.099 4.237 4.340 -0.008 0.000 0.208 138 L C 3.217 180.159 176.870 0.120 0.000 1.077 138 L CA 1.551 56.395 54.840 0.007 0.000 0.747 138 L CB -0.811 41.135 42.059 -0.188 0.000 0.896 138 L HN 0.185 nan 8.230 nan 0.000 0.432 139 T N -0.971 113.674 114.554 0.151 0.000 2.684 139 T HA -0.189 4.156 4.350 -0.008 0.000 0.267 139 T C 2.140 177.065 174.700 0.375 0.000 1.036 139 T CA 1.801 64.102 62.100 0.335 0.000 1.148 139 T CB -0.153 68.895 68.868 0.299 0.000 0.863 139 T HN 0.281 nan 8.240 nan 0.000 0.436 140 S N 1.089 116.928 115.700 0.231 0.000 2.355 140 S HA 0.001 4.466 4.470 -0.008 0.000 0.222 140 S C 1.925 176.586 174.600 0.103 0.000 1.031 140 S CA 0.664 58.938 58.200 0.124 0.000 0.993 140 S CB -0.426 62.682 63.200 -0.152 0.000 0.859 140 S HN 0.278 nan 8.310 nan 0.000 0.453 141 L N 1.885 123.173 121.223 0.109 0.000 2.044 141 L HA 0.133 4.469 4.340 -0.008 0.000 0.205 141 L C 1.887 178.805 176.870 0.079 0.000 1.075 141 L CA 1.567 56.483 54.840 0.126 0.000 0.747 141 L CB -0.683 41.474 42.059 0.164 0.000 0.903 141 L HN 0.257 nan 8.230 nan 0.000 0.435 142 I N -0.297 120.334 120.570 0.101 0.000 2.252 142 I HA -0.175 3.990 4.170 -0.008 0.000 0.245 142 I C 2.478 178.501 176.117 -0.156 0.000 1.102 142 I CA 1.218 62.546 61.300 0.047 0.000 1.385 142 I CB -1.051 37.059 38.000 0.184 0.000 1.064 142 I HN 0.415 nan 8.210 nan 0.000 0.414 143 G N 1.203 109.846 108.800 -0.262 0.000 2.446 143 G HA2 -0.214 3.742 3.960 -0.008 0.000 0.217 143 G HA3 -0.214 3.742 3.960 -0.008 0.000 0.217 143 G C 1.700 176.320 174.900 -0.468 0.000 1.168 143 G CA 0.750 45.255 45.100 -0.992 0.000 0.771 143 G HN 0.319 nan 8.290 nan 0.000 0.551 144 I N 0.018 120.504 120.570 -0.139 0.000 2.252 144 I HA -0.163 4.003 4.170 -0.008 0.000 0.245 144 I C 3.048 179.083 176.117 -0.138 0.000 1.102 144 I CA 0.859 62.112 61.300 -0.078 0.000 1.385 144 I CB -0.184 37.814 38.000 -0.003 0.000 1.064 144 I HN 0.120 nan 8.210 nan 0.000 0.414 145 Q N 0.601 120.329 119.800 -0.120 0.000 2.030 145 Q HA -0.209 4.126 4.340 -0.008 0.000 0.204 145 Q C 2.148 178.018 176.000 -0.217 0.000 0.986 145 Q CA 1.538 57.267 55.803 -0.123 0.000 0.843 145 Q CB -0.259 28.439 28.738 -0.066 0.000 0.904 145 Q HN 0.507 nan 8.270 nan 0.000 0.420 146 E N -0.018 120.022 120.200 -0.266 0.000 2.122 146 E HA -0.040 4.305 4.350 -0.008 0.000 0.190 146 E C 1.527 177.957 176.600 -0.283 0.000 0.977 146 E CA 0.729 56.971 56.400 -0.263 0.000 0.820 146 E CB 0.240 29.746 29.700 -0.324 0.000 0.770 146 E HN 0.171 nan 8.360 nan 0.000 0.462 147 K N -0.655 119.560 120.400 -0.309 0.000 2.412 147 K HA 0.210 4.526 4.320 -0.008 0.000 0.202 147 K C 1.713 178.238 176.600 -0.125 0.000 1.102 147 K CA 0.522 56.700 56.287 -0.182 0.000 1.027 147 K CB 1.053 33.431 32.500 -0.203 0.000 0.931 147 K HN 0.091 nan 8.250 nan 0.000 0.557 148 G N 0.434 109.113 108.800 -0.202 0.000 2.494 148 G HA2 -0.139 3.816 3.960 -0.008 0.000 0.216 148 G HA3 -0.139 3.816 3.960 -0.008 0.000 0.216 148 G C 0.215 175.068 174.900 -0.079 0.000 1.140 148 G CA 0.000 45.047 45.100 -0.089 0.000 0.801 148 G HN 0.452 nan 8.290 nan 0.000 0.536 149 H N -0.436 118.482 119.070 -0.254 0.000 2.692 149 H HA -0.131 4.420 4.556 -0.008 0.000 0.316 149 H C -0.075 175.197 175.328 -0.093 0.000 1.176 149 H CA 0.654 56.566 56.048 -0.227 0.000 1.142 149 H CB -1.756 27.731 29.762 -0.459 0.000 1.475 149 H HN 0.363 nan 8.280 nan 0.000 0.423 150 I N 2.200 122.761 120.570 -0.016 0.000 2.260 150 I HA 0.002 4.167 4.170 -0.008 0.000 0.297 150 I C 0.962 177.087 176.117 0.014 0.000 1.143 150 I CA 0.092 61.398 61.300 0.009 0.000 1.271 150 I CB 0.457 38.453 38.000 -0.006 0.000 1.461 150 I HN 0.068 nan 8.210 nan 0.000 0.530 151 T N 4.773 119.347 114.554 0.034 0.000 2.937 151 T HA 0.149 4.494 4.350 -0.008 0.000 0.316 151 T C 0.786 175.503 174.700 0.028 0.000 1.079 151 T CA -0.536 61.585 62.100 0.034 0.000 1.131 151 T CB 0.681 69.575 68.868 0.044 0.000 1.000 151 T HN 0.674 nan 8.240 nan 0.000 0.549 152 A N 1.943 124.779 122.820 0.027 0.000 2.567 152 A HA 0.461 4.777 4.320 -0.008 0.000 0.240 152 A C 1.669 179.269 177.584 0.027 0.000 1.053 152 A CA 0.225 52.279 52.037 0.028 0.000 0.755 152 A CB -1.020 17.996 19.000 0.027 0.000 0.978 152 A HN 1.743 nan 8.150 nan 0.000 0.507 153 G N 1.649 110.465 108.800 0.026 0.000 2.179 153 G HA2 -0.198 3.757 3.960 -0.008 0.000 0.260 153 G HA3 -0.198 3.757 3.960 -0.008 0.000 0.260 153 G C 0.600 175.513 174.900 0.022 0.000 0.977 153 G CA 1.021 46.135 45.100 0.023 0.000 0.641 153 G HN 2.137 nan 8.290 nan 0.000 0.533 154 S N -0.592 115.122 115.700 0.024 0.000 2.669 154 S HA 0.645 5.111 4.470 -0.008 0.000 0.270 154 S C 0.278 174.890 174.600 0.020 0.000 1.225 154 S CA -0.331 57.882 58.200 0.023 0.000 0.991 154 S CB 1.511 64.728 63.200 0.028 0.000 0.987 154 S HN 0.227 nan 8.310 nan 0.000 0.552 155 N N 0.749 119.459 118.700 0.017 0.000 2.679 155 N HA 0.225 4.960 4.740 -0.008 0.000 0.302 155 N C -1.118 174.397 175.510 0.009 0.000 1.941 155 N CA -0.203 52.855 53.050 0.014 0.000 0.875 155 N CB 0.789 39.285 38.487 0.014 0.000 1.278 155 N HN 0.542 nan 8.380 nan 0.000 0.490 156 K N 0.357 120.760 120.400 0.005 0.000 2.126 156 K HA 0.309 4.624 4.320 -0.008 0.000 0.257 156 K C 0.220 176.809 176.600 -0.019 0.000 1.007 156 K CA 0.044 56.332 56.287 0.002 0.000 0.928 156 K CB 0.931 33.439 32.500 0.013 0.000 1.013 156 K HN -0.092 nan 8.250 nan 0.000 0.473 157 T N 2.299 116.843 114.554 -0.017 0.000 2.767 157 T HA 0.306 4.651 4.350 -0.008 0.000 0.284 157 T C -0.490 174.189 174.700 -0.036 0.000 0.973 157 T CA -0.504 61.575 62.100 -0.035 0.000 0.996 157 T CB 0.530 69.385 68.868 -0.022 0.000 0.927 157 T HN 0.430 nan 8.240 nan 0.000 0.456 158 M N 4.367 123.920 119.600 -0.078 0.000 2.364 158 M HA 0.646 5.122 4.480 -0.008 0.000 0.334 158 M C -1.619 174.663 176.300 -0.030 0.000 1.107 158 M CA -0.692 54.577 55.300 -0.052 0.000 0.988 158 M CB 1.091 33.618 32.600 -0.122 0.000 1.673 158 M HN 0.297 nan 8.290 nan 0.000 0.441 159 V N 5.131 125.083 119.914 0.065 0.000 2.513 159 V HA 0.560 4.675 4.120 -0.008 0.000 0.299 159 V C -0.727 175.538 176.094 0.284 0.000 1.035 159 V CA -0.674 61.693 62.300 0.112 0.000 0.889 159 V CB 1.950 33.778 31.823 0.009 0.000 0.988 159 V HN 0.717 nan 8.190 nan 0.000 0.440 160 V N 3.978 124.056 119.914 0.273 0.000 2.444 160 V HA 0.509 4.624 4.120 -0.008 0.000 0.294 160 V C 0.243 176.538 176.094 0.334 0.000 1.022 160 V CA -0.506 61.991 62.300 0.329 0.000 0.850 160 V CB 1.838 33.808 31.823 0.244 0.000 0.992 160 V HN 0.990 nan 8.190 nan 0.000 0.426 161 S N 2.641 118.573 115.700 0.386 0.000 2.672 161 S HA 0.657 5.122 4.470 -0.008 0.000 0.276 161 S C 1.100 175.806 174.600 0.178 0.000 1.207 161 S CA 0.104 58.462 58.200 0.264 0.000 1.002 161 S CB 1.350 64.720 63.200 0.284 0.000 0.998 161 S HN 2.243 nan 8.310 nan 0.000 0.542 162 G N -0.002 108.867 108.800 0.115 0.000 2.341 162 G HA2 -0.136 3.819 3.960 -0.008 0.000 0.292 162 G HA3 -0.136 3.819 3.960 -0.008 0.000 0.292 162 G C 0.828 175.768 174.900 0.068 0.000 1.021 162 G CA 0.358 45.508 45.100 0.084 0.000 0.905 162 G HN 1.506 nan 8.290 nan 0.000 0.508 163 A N -0.866 121.990 122.820 0.060 0.000 2.067 163 A HA 0.459 4.774 4.320 -0.008 0.000 0.219 163 A C 2.444 179.965 177.584 -0.104 0.000 1.158 163 A CA 1.912 53.961 52.037 0.019 0.000 0.661 163 A CB -0.115 18.892 19.000 0.012 0.000 0.801 163 A HN 1.783 nan 8.150 nan 0.000 0.452 164 A N -0.773 121.984 122.820 -0.105 0.000 2.387 164 A HA 0.538 4.854 4.320 -0.008 0.000 0.234 164 A C 1.234 178.775 177.584 -0.072 0.000 1.253 164 A CA 0.559 52.519 52.037 -0.128 0.000 0.894 164 A CB -0.521 18.397 19.000 -0.136 0.000 0.963 164 A HN 0.594 nan 8.150 nan 0.000 0.508 165 G N -1.913 106.864 108.800 -0.037 0.000 2.525 165 G HA2 0.450 4.405 3.960 -0.008 0.000 0.287 165 G HA3 0.450 4.405 3.960 -0.008 0.000 0.287 165 G C 1.188 176.072 174.900 -0.026 0.000 1.350 165 G CA 0.154 45.241 45.100 -0.022 0.000 1.039 165 G HN 0.452 nan 8.290 nan 0.000 0.513 166 A N -1.156 121.658 122.820 -0.011 0.000 1.841 166 A HA -0.117 4.199 4.320 -0.008 0.000 0.216 166 A C 2.556 180.126 177.584 -0.024 0.000 1.199 166 A CA 2.256 54.283 52.037 -0.018 0.000 0.621 166 A CB -1.145 17.861 19.000 0.009 0.000 0.835 166 A HN 0.600 nan 8.150 nan 0.000 0.445 167 C N -1.131 118.178 119.300 0.016 0.000 2.453 167 C HA 0.074 4.529 4.460 -0.008 0.000 0.277 167 C C 3.028 177.928 174.990 -0.149 0.000 1.262 167 C CA 0.559 59.578 59.018 0.001 0.000 1.718 167 C CB -1.642 26.200 27.740 0.170 0.000 2.031 167 C HN 0.728 nan 8.230 nan 0.000 0.480 168 G N 0.879 109.635 108.800 -0.074 0.000 2.402 168 G HA2 -0.207 3.748 3.960 -0.008 0.000 0.216 168 G HA3 -0.207 3.748 3.960 -0.008 0.000 0.216 168 G C 1.791 176.659 174.900 -0.053 0.000 1.162 168 G CA 1.390 46.429 45.100 -0.102 0.000 0.777 168 G HN 0.641 nan 8.290 nan 0.000 0.539 169 S N 0.233 115.913 115.700 -0.033 0.000 2.382 169 S HA -0.074 4.392 4.470 -0.008 0.000 0.228 169 S C 2.259 176.854 174.600 -0.009 0.000 1.027 169 S CA 1.409 59.617 58.200 0.013 0.000 0.991 169 S CB -0.372 62.797 63.200 -0.051 0.000 0.823 169 S HN 0.097 nan 8.310 nan 0.000 0.469 170 V N 2.384 122.236 119.914 -0.104 0.000 2.379 170 V HA -0.000 4.115 4.120 -0.008 0.000 0.245 170 V C 3.158 179.089 176.094 -0.272 0.000 1.044 170 V CA 1.413 63.625 62.300 -0.147 0.000 1.036 170 V CB -1.461 30.298 31.823 -0.106 0.000 0.664 170 V HN 0.654 nan 8.190 nan 0.000 0.453 171 A N 0.764 123.343 122.820 -0.403 0.000 1.908 171 A HA -0.132 4.183 4.320 -0.008 0.000 0.218 171 A C 2.421 179.693 177.584 -0.520 0.000 1.181 171 A CA 2.079 53.747 52.037 -0.616 0.000 0.627 171 A CB -1.285 16.930 19.000 -1.308 0.000 0.818 171 A HN 0.523 nan 8.150 nan 0.000 0.445 172 G N -0.986 107.540 108.800 -0.456 0.000 2.422 172 G HA2 -0.224 3.732 3.960 -0.008 0.000 0.218 172 G HA3 -0.224 3.732 3.960 -0.008 0.000 0.218 172 G C 1.613 175.980 174.900 -0.888 0.000 1.146 172 G CA 0.995 45.607 45.100 -0.814 0.000 0.769 172 G HN 0.659 nan 8.290 nan 0.000 0.547 173 Q N -0.273 119.110 119.800 -0.696 0.000 2.079 173 Q HA 0.064 4.400 4.340 -0.008 0.000 0.200 173 Q C 2.613 177.705 176.000 -1.513 0.000 0.974 173 Q CA 0.798 56.032 55.803 -0.949 0.000 0.840 173 Q CB -0.152 28.143 28.738 -0.739 0.000 0.898 173 Q HN 0.508 nan 8.270 nan 0.000 0.430 174 I N 0.583 120.541 120.570 -1.020 0.000 2.286 174 I HA -0.188 3.978 4.170 -0.008 0.000 0.248 174 I C 2.327 178.148 176.117 -0.493 0.000 1.115 174 I CA 1.012 61.875 61.300 -0.728 0.000 1.392 174 I CB -0.667 37.179 38.000 -0.256 0.000 1.065 174 I HN 0.284 nan 8.210 nan 0.000 0.418 175 G N 0.032 108.538 108.800 -0.490 0.000 2.476 175 G HA2 -0.290 3.666 3.960 -0.008 0.000 0.218 175 G HA3 -0.290 3.666 3.960 -0.008 0.000 0.218 175 G C 1.402 176.086 174.900 -0.361 0.000 1.164 175 G CA 1.054 45.921 45.100 -0.388 0.000 0.768 175 G HN 0.425 nan 8.290 nan 0.000 0.560 176 H N -0.741 118.072 119.070 -0.429 0.000 2.321 176 H HA -0.013 4.535 4.556 -0.014 0.000 0.300 176 H C 2.513 177.749 175.328 -0.153 0.000 1.087 176 H CA 1.251 57.121 56.048 -0.297 0.000 1.319 176 H CB -0.109 29.455 29.762 -0.330 0.000 1.379 176 H HN 0.311 nan 8.280 nan 0.000 0.501 177 F N 0.368 120.194 119.950 -0.207 0.000 2.154 177 F HA -0.178 4.345 4.527 -0.006 0.000 0.301 177 F C 1.896 177.620 175.800 -0.128 0.000 1.087 177 F CA 1.113 58.925 58.000 -0.312 0.000 1.274 177 F CB -0.776 37.739 39.000 -0.808 0.000 1.009 177 F HN 0.149 nan 8.300 nan 0.000 0.485 178 L N -1.142 120.130 121.223 0.082 0.000 2.653 178 L HA 0.315 4.651 4.340 -0.008 0.000 0.231 178 L C 1.497 178.396 176.870 0.048 0.000 1.153 178 L CA 0.657 55.554 54.840 0.094 0.000 0.933 178 L CB -0.410 41.701 42.059 0.087 0.000 1.175 178 L HN 0.409 nan 8.230 nan 0.000 0.473 179 G N -1.184 107.638 108.800 0.036 0.000 2.192 179 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.193 179 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.193 179 G C 0.254 175.162 174.900 0.014 0.000 0.999 179 G CA -0.383 44.737 45.100 0.033 0.000 0.659 179 G HN 0.250 nan 8.290 nan 0.000 0.503 180 C N 2.135 121.419 119.300 -0.027 0.000 2.662 180 C HA 0.497 4.953 4.460 -0.008 0.000 0.420 180 C C 2.274 177.273 174.990 0.015 0.000 1.314 180 C CA 0.625 59.610 59.018 -0.055 0.000 1.963 180 C CB 0.947 28.580 27.740 -0.178 0.000 2.686 180 C HN 0.824 nan 8.230 nan 0.000 0.609 181 S N 1.847 117.560 115.700 0.021 0.000 2.478 181 S HA 0.106 4.571 4.470 -0.008 0.000 0.222 181 S C 0.545 175.199 174.600 0.091 0.000 1.008 181 S CA 0.332 58.574 58.200 0.069 0.000 0.928 181 S CB 0.157 63.378 63.200 0.036 0.000 0.781 181 S HN 0.797 nan 8.310 nan 0.000 0.518 182 R N 0.592 121.089 120.500 -0.005 0.000 2.575 182 R HA 0.678 5.013 4.340 -0.008 0.000 0.293 182 R C -1.952 174.226 176.300 -0.203 0.000 0.983 182 R CA -0.439 55.645 56.100 -0.025 0.000 0.887 182 R CB 2.398 32.690 30.300 -0.013 0.000 1.184 182 R HN 0.092 nan 8.270 nan 0.000 0.445 183 V N 3.807 123.545 119.914 -0.292 0.000 2.483 183 V HA 0.430 4.546 4.120 -0.008 0.000 0.297 183 V C -0.535 175.476 176.094 -0.139 0.000 1.027 183 V CA -0.790 61.256 62.300 -0.423 0.000 0.855 183 V CB 2.125 33.362 31.823 -0.976 0.000 0.995 183 V HN 0.429 nan 8.190 nan 0.000 0.424 184 V N 3.415 123.322 119.914 -0.013 0.000 2.540 184 V HA 0.822 4.937 4.120 -0.008 0.000 0.302 184 V C 0.561 176.818 176.094 0.271 0.000 1.035 184 V CA -0.362 62.028 62.300 0.150 0.000 0.873 184 V CB 1.990 33.856 31.823 0.071 0.000 0.992 184 V HN 0.944 nan 8.190 nan 0.000 0.428 185 G N 4.095 113.129 108.800 0.390 0.000 2.388 185 G HA2 0.774 4.729 3.960 -0.008 0.000 0.330 185 G HA3 0.774 4.729 3.960 -0.008 0.000 0.330 185 G C -0.940 174.024 174.900 0.108 0.000 1.142 185 G CA -0.591 44.669 45.100 0.266 0.000 0.908 185 G HN 0.613 nan 8.290 nan 0.000 0.473 186 I N 1.051 121.694 120.570 0.121 0.000 2.406 186 I HA 0.480 4.645 4.170 -0.008 0.000 0.290 186 I C 0.285 176.493 176.117 0.152 0.000 0.999 186 I CA -0.640 60.737 61.300 0.127 0.000 1.124 186 I CB 1.549 39.634 38.000 0.143 0.000 1.289 186 I HN 0.741 nan 8.210 nan 0.000 0.441 187 C N 1.671 121.062 119.300 0.151 0.000 3.336 187 C HA 0.759 5.215 4.460 -0.008 0.000 0.339 187 C C 1.012 175.975 174.990 -0.046 0.000 1.468 187 C CA -0.340 58.752 59.018 0.123 0.000 1.287 187 C CB 1.107 28.829 27.740 -0.029 0.000 1.682 187 C HN 0.885 nan 8.230 nan 0.000 0.451 188 G N -0.177 108.524 108.800 -0.166 0.000 3.088 188 G HA2 0.469 4.425 3.960 -0.008 0.000 0.217 188 G HA3 0.469 4.425 3.960 -0.008 0.000 0.217 188 G C 0.335 174.960 174.900 -0.458 0.000 1.159 188 G CA 0.999 45.754 45.100 -0.575 0.000 0.760 188 G HN 1.466 nan 8.290 nan 0.000 0.550 189 T N -4.660 109.702 114.554 -0.320 0.000 2.883 189 T HA 0.376 4.721 4.350 -0.008 0.000 0.301 189 T C 0.521 175.066 174.700 -0.258 0.000 1.158 189 T CA -0.675 61.248 62.100 -0.295 0.000 1.007 189 T CB 1.761 70.531 68.868 -0.163 0.000 1.186 189 T HN 0.012 nan 8.240 nan 0.000 0.499 190 H N 0.512 119.520 119.070 -0.103 0.000 2.423 190 H HA 0.016 4.561 4.556 -0.018 0.000 0.297 190 H C 1.975 177.256 175.328 -0.077 0.000 1.075 190 H CA 1.840 57.838 56.048 -0.083 0.000 1.342 190 H CB 0.124 29.845 29.762 -0.068 0.000 1.395 190 H HN 0.899 nan 8.280 nan 0.000 0.530 191 E N 1.545 121.763 120.200 0.029 0.000 2.070 191 E HA -0.190 4.155 4.350 -0.008 0.000 0.197 191 E C 1.793 178.365 176.600 -0.047 0.000 1.004 191 E CA 1.255 57.648 56.400 -0.012 0.000 0.805 191 E CB 0.151 29.837 29.700 -0.024 0.000 0.744 191 E HN 0.388 nan 8.360 nan 0.000 0.451 192 K N -0.207 120.148 120.400 -0.075 0.000 2.097 192 K HA -0.099 4.216 4.320 -0.008 0.000 0.205 192 K C 2.323 178.845 176.600 -0.130 0.000 1.050 192 K CA 1.216 57.438 56.287 -0.108 0.000 0.938 192 K CB -0.133 32.296 32.500 -0.119 0.000 0.718 192 K HN 0.249 nan 8.250 nan 0.000 0.442 193 C N 1.060 120.302 119.300 -0.097 0.000 2.413 193 C HA -0.120 4.336 4.460 -0.008 0.000 0.276 193 C C 2.505 177.447 174.990 -0.079 0.000 1.236 193 C CA 0.566 59.532 59.018 -0.085 0.000 1.735 193 C CB -0.735 27.000 27.740 -0.008 0.000 2.031 193 C HN 0.416 nan 8.230 nan 0.000 0.474 194 I N 0.480 121.021 120.570 -0.047 0.000 2.179 194 I HA -0.217 3.949 4.170 -0.008 0.000 0.242 194 I C 2.538 178.619 176.117 -0.060 0.000 1.088 194 I CA 1.378 62.654 61.300 -0.040 0.000 1.357 194 I CB -0.663 37.322 38.000 -0.025 0.000 1.051 194 I HN 0.317 nan 8.210 nan 0.000 0.409 195 L N 1.179 122.355 121.223 -0.079 0.000 1.997 195 L HA -0.246 4.090 4.340 -0.008 0.000 0.216 195 L C 2.367 179.162 176.870 -0.125 0.000 1.074 195 L CA 1.998 56.783 54.840 -0.091 0.000 0.763 195 L CB -0.571 41.425 42.059 -0.106 0.000 0.890 195 L HN 0.135 nan 8.230 nan 0.000 0.434 196 L N -0.842 120.245 121.223 -0.227 0.000 2.046 196 L HA -0.193 4.143 4.340 -0.008 0.000 0.208 196 L C 2.503 179.312 176.870 -0.102 0.000 1.077 196 L CA 1.975 56.582 54.840 -0.388 0.000 0.747 196 L CB -1.283 40.306 42.059 -0.785 0.000 0.896 196 L HN 0.593 nan 8.230 nan 0.000 0.432 197 T N -4.756 109.771 114.554 -0.046 0.000 3.044 197 T HA -0.037 4.308 4.350 -0.008 0.000 0.255 197 T C 1.903 176.620 174.700 0.028 0.000 1.073 197 T CA 0.704 62.828 62.100 0.041 0.000 1.125 197 T CB -0.069 68.818 68.868 0.031 0.000 0.908 197 T HN 0.361 nan 8.240 nan 0.000 0.480 198 S N 0.602 116.302 115.700 -0.000 0.000 2.486 198 S HA 0.206 4.672 4.470 -0.008 0.000 0.220 198 S C 1.711 176.313 174.600 0.003 0.000 1.011 198 S CA 0.077 58.276 58.200 -0.001 0.000 0.921 198 S CB -0.054 63.139 63.200 -0.011 0.000 0.785 198 S HN 0.612 nan 8.310 nan 0.000 0.517 199 E N 0.282 120.484 120.200 0.004 0.000 2.406 199 E HA 0.343 4.689 4.350 -0.008 0.000 0.204 199 E C 1.228 177.849 176.600 0.035 0.000 0.820 199 E CA 0.144 56.549 56.400 0.009 0.000 1.136 199 E CB 0.292 29.986 29.700 -0.009 0.000 1.129 199 E HN 0.366 nan 8.360 nan 0.000 0.530 200 L N -0.065 121.197 121.223 0.066 0.000 2.607 200 L HA 0.322 4.658 4.340 -0.008 0.000 0.228 200 L C 1.074 178.081 176.870 0.228 0.000 1.123 200 L CA 0.441 55.366 54.840 0.143 0.000 0.890 200 L CB 0.446 42.615 42.059 0.183 0.000 1.103 200 L HN 0.316 nan 8.230 nan 0.000 0.468 201 G N 0.388 109.298 108.800 0.183 0.000 2.148 201 G HA2 -0.305 3.650 3.960 -0.008 0.000 0.254 201 G HA3 -0.305 3.650 3.960 -0.008 0.000 0.254 201 G C 0.182 175.216 174.900 0.224 0.000 0.981 201 G CA -0.306 44.866 45.100 0.119 0.000 0.670 201 G HN 0.243 nan 8.290 nan 0.000 0.528 202 F N 0.796 120.772 119.950 0.043 0.000 2.506 202 F HA 0.228 4.751 4.527 -0.007 0.000 0.351 202 F C 1.642 177.487 175.800 0.075 0.000 1.136 202 F CA -0.028 58.012 58.000 0.067 0.000 1.298 202 F CB 0.606 39.603 39.000 -0.004 0.000 1.145 202 F HN 0.002 nan 8.300 nan 0.000 0.593 203 D N 1.618 122.171 120.400 0.255 0.000 2.277 203 D HA 0.130 4.765 4.640 -0.008 0.000 0.208 203 D C 0.349 176.724 176.300 0.124 0.000 0.962 203 D CA 0.766 54.859 54.000 0.154 0.000 0.865 203 D CB 0.339 41.213 40.800 0.124 0.000 0.939 203 D HN 0.441 nan 8.370 nan 0.000 0.510 204 A N -0.215 122.698 122.820 0.156 0.000 2.608 204 A HA 0.692 5.007 4.320 -0.008 0.000 0.292 204 A C -1.678 175.978 177.584 0.120 0.000 1.066 204 A CA -0.302 51.800 52.037 0.108 0.000 0.676 204 A CB 1.675 20.718 19.000 0.071 0.000 1.277 204 A HN 0.053 nan 8.150 nan 0.000 0.413 205 A N 0.512 123.366 122.820 0.056 0.000 2.475 205 A HA 0.846 5.161 4.320 -0.008 0.000 0.301 205 A C -1.138 176.460 177.584 0.024 0.000 1.059 205 A CA -0.385 51.662 52.037 0.017 0.000 0.710 205 A CB 0.961 19.921 19.000 -0.066 0.000 1.288 205 A HN 0.915 nan 8.150 nan 0.000 0.408 206 I N 1.879 122.462 120.570 0.023 0.000 2.466 206 I HA 0.274 4.440 4.170 -0.008 0.000 0.289 206 I C -0.598 175.520 176.117 0.003 0.000 1.026 206 I CA -0.827 60.491 61.300 0.029 0.000 1.078 206 I CB 2.172 40.200 38.000 0.047 0.000 1.249 206 I HN 0.663 nan 8.210 nan 0.000 0.429 207 N N 5.562 124.233 118.700 -0.048 0.000 2.437 207 N HA 0.046 4.782 4.740 -0.008 0.000 0.243 207 N C 0.479 175.896 175.510 -0.155 0.000 1.041 207 N CA -0.241 52.689 53.050 -0.201 0.000 0.940 207 N CB 0.570 38.800 38.487 -0.428 0.000 1.133 207 N HN 0.551 nan 8.380 nan 0.000 0.506 208 Y N 3.114 123.370 120.300 -0.073 0.000 2.497 208 Y HA 0.133 4.679 4.550 -0.006 0.000 0.292 208 Y C 1.244 177.114 175.900 -0.049 0.000 1.137 208 Y CA 0.898 58.971 58.100 -0.045 0.000 1.285 208 Y CB -0.052 38.391 38.460 -0.027 0.000 0.991 208 Y HN 0.341 nan 8.280 nan 0.000 0.556 209 K N 0.501 120.632 120.400 -0.448 0.000 2.305 209 K HA 0.048 4.363 4.320 -0.008 0.000 0.199 209 K C 1.271 177.794 176.600 -0.128 0.000 1.047 209 K CA 1.137 57.266 56.287 -0.263 0.000 0.976 209 K CB 0.073 32.330 32.500 -0.405 0.000 0.765 209 K HN 0.386 nan 8.250 nan 0.000 0.474 210 K N -0.396 119.921 120.400 -0.138 0.000 2.548 210 K HA 0.083 4.399 4.320 -0.008 0.000 0.209 210 K C -0.354 176.252 176.600 0.010 0.000 1.420 210 K CA -0.041 56.215 56.287 -0.051 0.000 0.985 210 K CB 0.934 33.404 32.500 -0.049 0.000 1.249 210 K HN -0.021 nan 8.250 nan 0.000 0.557 211 D N 1.271 121.674 120.400 0.004 0.000 2.340 211 D HA 0.040 4.675 4.640 -0.008 0.000 0.251 211 D C -0.447 175.873 176.300 0.032 0.000 1.080 211 D CA -0.325 53.697 54.000 0.037 0.000 0.971 211 D CB 0.633 41.460 40.800 0.045 0.000 1.137 211 D HN -0.112 nan 8.370 nan 0.000 0.475 212 N N 0.956 119.674 118.700 0.030 0.000 2.415 212 N HA 0.020 4.756 4.740 -0.008 0.000 0.250 212 N C 0.813 176.338 175.510 0.025 0.000 1.127 212 N CA -0.065 53.000 53.050 0.025 0.000 0.945 212 N CB 0.791 39.289 38.487 0.018 0.000 1.196 212 N HN 0.064 nan 8.380 nan 0.000 0.499 213 V N 3.963 123.895 119.914 0.031 0.000 2.295 213 V HA -0.233 3.882 4.120 -0.008 0.000 0.246 213 V C 2.366 178.464 176.094 0.008 0.000 1.049 213 V CA 2.240 64.557 62.300 0.029 0.000 1.024 213 V CB -0.997 30.850 31.823 0.040 0.000 0.648 213 V HN 0.742 nan 8.190 nan 0.000 0.447 214 A N -0.339 122.482 122.820 0.001 0.000 1.865 214 A HA -0.299 4.016 4.320 -0.008 0.000 0.217 214 A C 2.292 179.872 177.584 -0.006 0.000 1.191 214 A CA 2.155 54.186 52.037 -0.010 0.000 0.623 214 A CB -0.627 18.367 19.000 -0.009 0.000 0.826 214 A HN 0.621 nan 8.150 nan 0.000 0.444 215 E N -0.840 119.360 120.200 0.000 0.000 2.049 215 E HA -0.267 4.079 4.350 -0.008 0.000 0.198 215 E C 2.159 178.761 176.600 0.003 0.000 1.007 215 E CA 1.531 57.932 56.400 0.002 0.000 0.809 215 E CB -0.124 29.579 29.700 0.006 0.000 0.749 215 E HN 0.562 nan 8.360 nan 0.000 0.450 216 Q N 0.105 119.910 119.800 0.009 0.000 2.167 216 Q HA -0.101 4.234 4.340 -0.008 0.000 0.202 216 Q C 2.405 178.409 176.000 0.007 0.000 0.970 216 Q CA 0.783 56.593 55.803 0.012 0.000 0.855 216 Q CB -0.163 28.587 28.738 0.021 0.000 0.911 216 Q HN 0.429 nan 8.270 nan 0.000 0.438 217 L N 0.029 121.252 121.223 -0.001 0.000 2.093 217 L HA -0.140 4.195 4.340 -0.008 0.000 0.208 217 L C 2.562 179.424 176.870 -0.013 0.000 1.085 217 L CA 0.960 55.793 54.840 -0.012 0.000 0.755 217 L CB -0.218 41.821 42.059 -0.033 0.000 0.904 217 L HN 0.174 nan 8.230 nan 0.000 0.435 218 R N -0.097 120.396 120.500 -0.011 0.000 2.096 218 R HA -0.168 4.168 4.340 -0.008 0.000 0.235 218 R C 2.483 178.780 176.300 -0.004 0.000 1.127 218 R CA 1.601 57.695 56.100 -0.010 0.000 0.968 218 R CB -0.370 29.925 30.300 -0.009 0.000 0.861 218 R HN 0.470 nan 8.270 nan 0.000 0.440 219 E N 0.690 120.890 120.200 -0.000 0.000 2.072 219 E HA -0.120 4.226 4.350 -0.008 0.000 0.190 219 E C 1.750 178.353 176.600 0.006 0.000 0.982 219 E CA 1.448 57.850 56.400 0.003 0.000 0.803 219 E CB -0.403 29.300 29.700 0.006 0.000 0.755 219 E HN 0.509 nan 8.360 nan 0.000 0.453 220 S N -1.909 113.796 115.700 0.008 0.000 2.548 220 S HA 0.178 4.644 4.470 -0.008 0.000 0.215 220 S C 0.891 175.496 174.600 0.008 0.000 0.976 220 S CA 0.310 58.519 58.200 0.014 0.000 0.908 220 S CB -0.370 62.844 63.200 0.024 0.000 0.781 220 S HN 0.472 nan 8.310 nan 0.000 0.519 221 C N 3.600 122.900 119.300 -0.001 0.000 3.401 221 C HA 0.487 4.942 4.460 -0.008 0.000 0.204 221 C C -1.411 173.574 174.990 -0.008 0.000 1.522 221 C CA -1.371 57.643 59.018 -0.007 0.000 1.409 221 C CB 0.515 28.245 27.740 -0.017 0.000 1.967 221 C HN 0.430 nan 8.230 nan 0.000 0.496 222 P HA -0.079 nan 4.420 nan 0.000 0.225 222 P C 0.942 178.238 177.300 -0.005 0.000 1.148 222 P CA 1.365 64.462 63.100 -0.004 0.000 0.779 222 P CB 0.352 32.052 31.700 -0.001 0.000 0.780 223 A N -0.737 122.079 122.820 -0.006 0.000 2.500 223 A HA 0.580 4.896 4.320 -0.008 0.000 0.267 223 A C 0.971 178.550 177.584 -0.009 0.000 1.290 223 A CA 0.222 52.256 52.037 -0.006 0.000 0.928 223 A CB -0.607 18.391 19.000 -0.003 0.000 1.066 223 A HN 0.351 nan 8.150 nan 0.000 0.516 224 G N -1.283 107.509 108.800 -0.014 0.000 2.828 224 G HA2 0.001 3.957 3.960 -0.008 0.000 0.463 224 G HA3 0.001 3.957 3.960 -0.008 0.000 0.463 224 G C -0.525 174.363 174.900 -0.020 0.000 1.394 224 G CA -0.393 44.695 45.100 -0.020 0.000 0.862 224 G HN 0.969 nan 8.290 nan 0.000 0.540 225 V N 1.078 120.976 119.914 -0.026 0.000 2.417 225 V HA 0.452 4.568 4.120 -0.008 0.000 0.291 225 V C 0.360 176.455 176.094 0.001 0.000 1.024 225 V CA -0.005 62.283 62.300 -0.021 0.000 0.861 225 V CB 1.718 33.511 31.823 -0.049 0.000 0.985 225 V HN 0.784 nan 8.190 nan 0.000 0.436 226 D N 2.552 122.963 120.400 0.019 0.000 2.338 226 D HA 0.121 4.757 4.640 -0.008 0.000 0.208 226 D C 0.123 176.475 176.300 0.087 0.000 0.997 226 D CA 0.974 55.000 54.000 0.043 0.000 0.880 226 D CB 1.456 42.282 40.800 0.042 0.000 0.980 226 D HN 0.356 nan 8.370 nan 0.000 0.509 227 V N 1.416 121.385 119.914 0.090 0.000 2.623 227 V HA 0.186 4.302 4.120 -0.008 0.000 0.304 227 V C -1.442 174.767 176.094 0.192 0.000 1.054 227 V CA -0.986 61.395 62.300 0.135 0.000 0.882 227 V CB 2.423 34.303 31.823 0.095 0.000 1.002 227 V HN 0.000 nan 8.190 nan 0.000 0.424 228 Y N 5.472 125.798 120.300 0.044 0.000 2.345 228 Y HA 0.568 5.112 4.550 -0.009 0.000 0.331 228 Y C -1.019 174.911 175.900 0.050 0.000 0.959 228 Y CA -2.324 55.803 58.100 0.045 0.000 1.204 228 Y CB 1.422 39.893 38.460 0.018 0.000 1.135 228 Y HN 0.613 nan 8.280 nan 0.000 0.477 229 F N 6.631 126.575 119.950 -0.010 0.000 2.368 229 F HA 0.279 4.803 4.527 -0.005 0.000 0.362 229 F C -0.309 175.265 175.800 -0.377 0.000 1.137 229 F CA -0.331 57.563 58.000 -0.176 0.000 1.161 229 F CB 0.244 39.195 39.000 -0.080 0.000 1.265 229 F HN 0.471 nan 8.300 nan 0.000 0.530 230 D N 4.813 124.763 120.400 -0.749 0.000 2.392 230 D HA 0.196 4.832 4.640 -0.008 0.000 0.228 230 D C 0.119 176.245 176.300 -0.291 0.000 1.074 230 D CA -0.142 53.415 54.000 -0.739 0.000 0.838 230 D CB 0.683 40.889 40.800 -0.990 0.000 1.067 230 D HN 0.479 nan 8.370 nan 0.000 0.511 231 N N 2.387 121.055 118.700 -0.054 0.000 2.282 231 N HA 0.003 4.738 4.740 -0.008 0.000 0.185 231 N C 1.384 176.896 175.510 0.002 0.000 1.099 231 N CA 0.470 53.541 53.050 0.035 0.000 0.878 231 N CB 1.250 39.814 38.487 0.128 0.000 0.993 231 N HN 0.453 nan 8.380 nan 0.000 0.481 232 V N -3.744 116.162 119.914 -0.013 0.000 3.219 232 V HA 0.509 4.624 4.120 -0.008 0.000 0.240 232 V C 1.121 177.210 176.094 -0.009 0.000 1.222 232 V CA 0.776 63.056 62.300 -0.033 0.000 1.181 232 V CB -0.070 31.707 31.823 -0.077 0.000 0.941 232 V HN 0.187 nan 8.190 nan 0.000 0.471 233 G N 0.291 109.104 108.800 0.023 0.000 2.598 233 G HA2 0.269 4.224 3.960 -0.008 0.000 0.244 233 G HA3 0.269 4.224 3.960 -0.008 0.000 0.244 233 G C 1.052 175.968 174.900 0.026 0.000 1.302 233 G CA 0.274 45.400 45.100 0.043 0.000 0.903 233 G HN 2.408 nan 8.290 nan 0.000 0.575 234 G N -2.159 106.657 108.800 0.026 0.000 2.575 234 G HA2 0.150 4.106 3.960 -0.008 0.000 0.267 234 G HA3 0.150 4.106 3.960 -0.008 0.000 0.267 234 G C 1.646 176.548 174.900 0.002 0.000 1.264 234 G CA 2.589 47.695 45.100 0.009 0.000 0.935 234 G HN 2.633 nan 8.290 nan 0.000 0.568 235 N N -0.582 118.110 118.700 -0.014 0.000 2.137 235 N HA -0.056 4.680 4.740 -0.008 0.000 0.190 235 N C 2.623 178.119 175.510 -0.024 0.000 1.017 235 N CA 2.615 55.656 53.050 -0.015 0.000 0.859 235 N CB -0.451 38.028 38.487 -0.014 0.000 1.002 235 N HN 0.812 nan 8.380 nan 0.000 0.428 236 I N 0.326 120.866 120.570 -0.050 0.000 2.179 236 I HA -0.213 3.952 4.170 -0.008 0.000 0.242 236 I C 2.522 178.633 176.117 -0.010 0.000 1.088 236 I CA 1.401 62.672 61.300 -0.049 0.000 1.357 236 I CB -0.199 37.734 38.000 -0.111 0.000 1.051 236 I HN 0.301 nan 8.210 nan 0.000 0.409 237 S N 0.273 116.014 115.700 0.067 0.000 2.383 237 S HA -0.167 4.298 4.470 -0.008 0.000 0.227 237 S C 1.555 176.180 174.600 0.042 0.000 1.026 237 S CA 1.191 59.490 58.200 0.165 0.000 0.981 237 S CB -0.335 63.038 63.200 0.289 0.000 0.818 237 S HN 0.420 nan 8.310 nan 0.000 0.472 238 D N 1.503 121.915 120.400 0.019 0.000 2.104 238 D HA -0.086 4.550 4.640 -0.008 0.000 0.194 238 D C 2.049 178.329 176.300 -0.034 0.000 0.994 238 D CA 1.433 55.431 54.000 -0.004 0.000 0.830 238 D CB -0.817 39.982 40.800 -0.002 0.000 0.959 238 D HN 0.321 nan 8.370 nan 0.000 0.452 239 T N 0.569 115.095 114.554 -0.046 0.000 2.746 239 T HA -0.080 4.266 4.350 -0.008 0.000 0.267 239 T C 2.277 176.912 174.700 -0.109 0.000 1.039 239 T CA 0.800 62.863 62.100 -0.061 0.000 1.142 239 T CB -0.312 68.527 68.868 -0.048 0.000 0.866 239 T HN -0.021 nan 8.240 nan 0.000 0.444 240 V N 1.399 121.197 119.914 -0.194 0.000 2.307 240 V HA -0.105 4.011 4.120 -0.008 0.000 0.245 240 V C 2.401 178.350 176.094 -0.242 0.000 1.045 240 V CA 1.395 63.495 62.300 -0.333 0.000 1.024 240 V CB -0.623 30.710 31.823 -0.818 0.000 0.651 240 V HN 0.466 nan 8.190 nan 0.000 0.449 241 I N 0.254 120.725 120.570 -0.165 0.000 2.335 241 I HA -0.230 3.935 4.170 -0.008 0.000 0.251 241 I C 2.478 178.560 176.117 -0.058 0.000 1.129 241 I CA 1.477 62.736 61.300 -0.068 0.000 1.402 241 I CB -0.390 37.609 38.000 -0.002 0.000 1.069 241 I HN 0.246 nan 8.210 nan 0.000 0.424 242 S N -0.070 115.595 115.700 -0.059 0.000 2.442 242 S HA -0.185 4.280 4.470 -0.008 0.000 0.236 242 S C 1.603 176.175 174.600 -0.047 0.000 1.007 242 S CA 1.119 59.292 58.200 -0.044 0.000 0.965 242 S CB -0.190 62.987 63.200 -0.039 0.000 0.773 242 S HN 0.538 nan 8.310 nan 0.000 0.504 243 Q N -0.253 119.508 119.800 -0.064 0.000 2.198 243 Q HA 0.316 4.651 4.340 -0.008 0.000 0.209 243 Q C -0.317 175.650 176.000 -0.055 0.000 0.848 243 Q CA -0.147 55.622 55.803 -0.057 0.000 0.974 243 Q CB 0.278 28.978 28.738 -0.062 0.000 1.115 243 Q HN 0.505 nan 8.270 nan 0.000 0.494 244 M N 1.047 120.614 119.600 -0.055 0.000 2.250 244 M HA 0.165 4.641 4.480 -0.008 0.000 0.344 244 M C 0.035 176.315 176.300 -0.035 0.000 1.150 244 M CA -0.228 55.047 55.300 -0.042 0.000 1.147 244 M CB 0.655 33.234 32.600 -0.034 0.000 1.498 244 M HN 0.020 nan 8.290 nan 0.000 0.461 245 N N 1.357 120.040 118.700 -0.029 0.000 2.434 245 N HA 0.235 4.971 4.740 -0.008 0.000 0.266 245 N C -0.141 175.345 175.510 -0.040 0.000 1.223 245 N CA -0.141 52.893 53.050 -0.027 0.000 0.972 245 N CB 0.411 38.889 38.487 -0.016 0.000 1.207 245 N HN 0.692 nan 8.380 nan 0.000 0.525 246 E N 0.153 120.331 120.200 -0.037 0.000 2.442 246 E HA -0.004 4.342 4.350 -0.008 0.000 0.262 246 E C 0.273 176.835 176.600 -0.064 0.000 1.004 246 E CA -0.272 56.099 56.400 -0.047 0.000 0.928 246 E CB -0.578 29.102 29.700 -0.034 0.000 0.937 246 E HN 0.579 nan 8.360 nan 0.000 0.446 247 N N -0.100 118.540 118.700 -0.101 0.000 2.714 247 N HA -0.188 4.548 4.740 -0.008 0.000 0.250 247 N C 0.211 175.577 175.510 -0.239 0.000 1.117 247 N CA 1.230 54.186 53.050 -0.157 0.000 0.719 247 N CB -2.202 36.237 38.487 -0.080 0.000 1.081 247 N HN 1.052 nan 8.380 nan 0.000 0.557 248 S N -0.414 115.156 115.700 -0.217 0.000 2.655 248 S HA 0.489 4.954 4.470 -0.008 0.000 0.265 248 S C -0.066 174.301 174.600 -0.389 0.000 1.240 248 S CA -0.389 57.712 58.200 -0.164 0.000 0.986 248 S CB 1.846 65.017 63.200 -0.049 0.000 0.985 248 S HN 0.271 nan 8.310 nan 0.000 0.562 249 H N -0.425 118.656 119.070 0.019 0.000 2.759 249 H HA 0.444 4.995 4.556 -0.009 0.000 0.354 249 H C -1.093 174.261 175.328 0.043 0.000 1.074 249 H CA -0.487 55.577 56.048 0.026 0.000 1.226 249 H CB 1.336 31.135 29.762 0.060 0.000 1.648 249 H HN 0.512 nan 8.280 nan 0.000 0.529 250 I N 4.735 125.374 120.570 0.116 0.000 2.312 250 I HA 0.200 4.365 4.170 -0.008 0.000 0.290 250 I C 0.303 176.383 176.117 -0.062 0.000 1.008 250 I CA -0.522 60.799 61.300 0.034 0.000 1.226 250 I CB 1.044 39.058 38.000 0.023 0.000 1.371 250 I HN 0.322 nan 8.210 nan 0.000 0.468 251 I N 7.261 127.713 120.570 -0.196 0.000 2.308 251 I HA 0.068 4.233 4.170 -0.008 0.000 0.293 251 I C 0.062 175.901 176.117 -0.463 0.000 1.078 251 I CA -0.304 60.774 61.300 -0.370 0.000 1.292 251 I CB 0.610 38.283 38.000 -0.545 0.000 1.423 251 I HN 0.435 nan 8.210 nan 0.000 0.493 252 L N 7.598 128.690 121.223 -0.219 0.000 2.423 252 L HA 0.146 4.481 4.340 -0.008 0.000 0.249 252 L C 1.009 177.905 176.870 0.042 0.000 1.276 252 L CA 0.479 55.262 54.840 -0.095 0.000 1.199 252 L CB 0.319 42.384 42.059 0.010 0.000 1.407 252 L HN 0.838 nan 8.230 nan 0.000 0.410 253 C N 1.748 120.937 119.300 -0.185 0.000 2.489 253 C HA 0.453 4.908 4.460 -0.008 0.000 0.279 253 C C 1.282 176.312 174.990 0.066 0.000 1.266 253 C CA 0.670 59.658 59.018 -0.049 0.000 1.707 253 C CB -0.816 26.756 27.740 -0.280 0.000 2.059 253 C HN 0.792 nan 8.230 nan 0.000 0.481 254 G N -1.285 107.547 108.800 0.055 0.000 2.684 254 G HA2 0.534 4.489 3.960 -0.008 0.000 0.290 254 G HA3 0.534 4.489 3.960 -0.008 0.000 0.290 254 G C -1.663 173.310 174.900 0.122 0.000 1.425 254 G CA -0.093 45.071 45.100 0.105 0.000 0.822 254 G HN 0.264 nan 8.290 nan 0.000 0.482 255 Q N 0.911 120.818 119.800 0.179 0.000 2.928 255 Q HA 0.238 4.573 4.340 -0.008 0.000 0.353 255 Q C 0.948 177.014 176.000 0.110 0.000 0.870 255 Q CA -0.418 55.474 55.803 0.148 0.000 0.963 255 Q CB 1.472 30.336 28.738 0.211 0.000 1.419 255 Q HN 0.632 nan 8.270 nan 0.000 0.396 256 I N 0.815 121.343 120.570 -0.070 0.000 2.493 256 I HA -0.263 3.902 4.170 -0.008 0.000 0.254 256 I C 1.984 177.952 176.117 -0.248 0.000 1.160 256 I CA 1.399 62.454 61.300 -0.409 0.000 1.445 256 I CB 0.389 38.123 38.000 -0.442 0.000 1.086 256 I HN 0.282 nan 8.210 nan 0.000 0.433 257 S N -0.197 115.449 115.700 -0.090 0.000 2.507 257 S HA -0.125 4.341 4.470 -0.008 0.000 0.235 257 S C 1.544 176.174 174.600 0.049 0.000 0.988 257 S CA 0.531 58.704 58.200 -0.044 0.000 0.944 257 S CB -0.131 63.028 63.200 -0.068 0.000 0.762 257 S HN 0.504 nan 8.310 nan 0.000 0.526 258 Q N -0.056 119.825 119.800 0.134 0.000 2.247 258 Q HA 0.302 4.638 4.340 -0.008 0.000 0.204 258 Q C -0.633 175.534 176.000 0.277 0.000 0.872 258 Q CA -0.136 55.773 55.803 0.176 0.000 0.951 258 Q CB -0.129 28.703 28.738 0.156 0.000 1.099 258 Q HN 0.570 nan 8.270 nan 0.000 0.501 259 Y N 2.147 122.478 120.300 0.051 0.000 2.335 259 Y HA -0.044 4.503 4.550 -0.005 0.000 0.348 259 Y C 1.422 177.354 175.900 0.054 0.000 1.280 259 Y CA -0.151 57.985 58.100 0.059 0.000 1.504 259 Y CB 0.349 38.848 38.460 0.065 0.000 1.366 259 Y HN 0.228 nan 8.280 nan 0.000 0.621 260 N N -1.462 117.350 118.700 0.186 0.000 2.765 260 N HA -0.257 4.479 4.740 -0.008 0.000 0.248 260 N C -0.771 174.790 175.510 0.084 0.000 1.063 260 N CA 1.299 54.421 53.050 0.120 0.000 0.862 260 N CB -1.158 37.410 38.487 0.135 0.000 1.145 260 N HN 0.570 nan 8.380 nan 0.000 0.581 261 K N 0.026 120.475 120.400 0.081 0.000 2.295 261 K HA 0.355 4.670 4.320 -0.008 0.000 0.239 261 K C -0.417 176.208 176.600 0.041 0.000 0.991 261 K CA -0.765 55.558 56.287 0.059 0.000 0.845 261 K CB 1.130 33.670 32.500 0.067 0.000 1.197 261 K HN -0.210 nan 8.250 nan 0.000 0.441 262 D N 1.785 122.203 120.400 0.031 0.000 2.741 262 D HA 0.151 4.787 4.640 -0.008 0.000 0.233 262 D C -1.364 174.951 176.300 0.025 0.000 1.160 262 D CA -0.147 53.865 54.000 0.019 0.000 1.003 262 D CB 0.062 40.871 40.800 0.015 0.000 1.064 262 D HN 0.089 nan 8.370 nan 0.000 0.503 263 V N 4.209 124.143 119.914 0.033 0.000 2.409 263 V HA 0.429 4.545 4.120 -0.008 0.000 0.291 263 V C -1.669 174.461 176.094 0.060 0.000 1.020 263 V CA -1.303 61.026 62.300 0.049 0.000 0.848 263 V CB 1.599 33.463 31.823 0.068 0.000 0.990 263 V HN 0.370 nan 8.190 nan 0.000 0.430 264 P HA 0.327 nan 4.420 nan 0.000 0.278 264 P C -1.465 175.916 177.300 0.134 0.000 1.258 264 P CA -0.451 62.700 63.100 0.084 0.000 0.811 264 P CB 0.986 32.721 31.700 0.059 0.000 1.063 265 Y N 1.595 121.908 120.300 0.020 0.000 2.409 265 Y HA 0.481 5.026 4.550 -0.009 0.000 0.339 265 Y C -2.126 173.788 175.900 0.022 0.000 1.033 265 Y CA -2.386 55.729 58.100 0.026 0.000 1.094 265 Y CB 1.181 39.659 38.460 0.029 0.000 1.210 265 Y HN 0.277 nan 8.280 nan 0.000 0.456 266 P HA 0.261 nan 4.420 nan 0.000 0.276 266 P C -2.846 174.320 177.300 -0.224 0.000 1.235 266 P CA -1.263 61.421 63.100 -0.694 0.000 0.772 266 P CB 0.588 31.912 31.700 -0.628 0.000 0.871 267 P HA 0.217 nan 4.420 nan 0.000 0.275 267 P C -2.345 174.928 177.300 -0.045 0.000 1.228 267 P CA -1.358 61.726 63.100 -0.028 0.000 0.786 267 P CB -0.749 30.968 31.700 0.029 0.000 0.927 268 P HA 0.154 nan 4.420 nan 0.000 0.276 268 P C -0.283 177.009 177.300 -0.013 0.000 1.235 268 P CA 0.014 63.100 63.100 -0.023 0.000 0.772 268 P CB 0.557 32.250 31.700 -0.012 0.000 0.871 269 L N 2.005 123.219 121.223 -0.016 0.000 2.483 269 L HA 0.064 4.400 4.340 -0.008 0.000 0.276 269 L C 1.535 178.403 176.870 -0.003 0.000 1.213 269 L CA -0.140 54.696 54.840 -0.006 0.000 0.843 269 L CB 0.055 42.110 42.059 -0.007 0.000 1.107 269 L HN 0.523 nan 8.230 nan 0.000 0.487 270 S N 2.008 117.708 115.700 0.001 0.000 2.580 270 S HA 0.113 4.579 4.470 -0.008 0.000 0.266 270 S C -1.795 172.804 174.600 -0.002 0.000 1.354 270 S CA -1.044 57.157 58.200 0.001 0.000 1.008 270 S CB 0.508 63.709 63.200 0.002 0.000 0.898 270 S HN 0.441 nan 8.310 nan 0.000 0.555 271 P HA -0.101 nan 4.420 nan 0.000 0.216 271 P C 1.560 178.857 177.300 -0.005 0.000 1.153 271 P CA 2.078 65.176 63.100 -0.004 0.000 0.858 271 P CB -0.269 31.429 31.700 -0.002 0.000 0.789 272 A N -0.994 121.823 122.820 -0.004 0.000 1.929 272 A HA -0.121 4.195 4.320 -0.008 0.000 0.216 272 A C 2.068 179.648 177.584 -0.008 0.000 1.176 272 A CA 1.258 53.291 52.037 -0.006 0.000 0.628 272 A CB -1.232 17.765 19.000 -0.005 0.000 0.816 272 A HN 0.040 nan 8.150 nan 0.000 0.444 273 I N -0.141 120.425 120.570 -0.006 0.000 2.406 273 I HA -0.124 4.041 4.170 -0.008 0.000 0.249 273 I C 2.322 178.434 176.117 -0.008 0.000 1.122 273 I CA 1.501 62.797 61.300 -0.007 0.000 1.431 273 I CB -1.328 36.671 38.000 -0.002 0.000 1.087 273 I HN 0.587 nan 8.210 nan 0.000 0.424 274 E N 1.549 121.744 120.200 -0.009 0.000 2.110 274 E HA -0.199 4.146 4.350 -0.008 0.000 0.193 274 E C 2.295 178.887 176.600 -0.014 0.000 0.988 274 E CA 1.407 57.800 56.400 -0.012 0.000 0.804 274 E CB 0.108 29.800 29.700 -0.012 0.000 0.745 274 E HN 0.393 nan 8.360 nan 0.000 0.458 275 A N 1.126 123.939 122.820 -0.012 0.000 1.883 275 A HA -0.182 4.133 4.320 -0.008 0.000 0.217 275 A C 2.192 179.766 177.584 -0.016 0.000 1.186 275 A CA 1.528 53.557 52.037 -0.013 0.000 0.624 275 A CB -0.667 18.327 19.000 -0.011 0.000 0.822 275 A HN 0.367 nan 8.150 nan 0.000 0.444 276 I N -0.674 119.886 120.570 -0.016 0.000 2.179 276 I HA -0.304 3.861 4.170 -0.008 0.000 0.242 276 I C 2.851 178.954 176.117 -0.024 0.000 1.088 276 I CA 1.753 63.041 61.300 -0.020 0.000 1.357 276 I CB -0.401 37.587 38.000 -0.019 0.000 1.051 276 I HN 0.535 nan 8.210 nan 0.000 0.409 277 Q N 1.599 121.386 119.800 -0.023 0.000 2.045 277 Q HA -0.280 4.055 4.340 -0.008 0.000 0.206 277 Q C 2.157 178.136 176.000 -0.035 0.000 0.991 277 Q CA 2.008 57.794 55.803 -0.028 0.000 0.851 277 Q CB 0.012 28.736 28.738 -0.022 0.000 0.911 277 Q HN 0.483 nan 8.270 nan 0.000 0.418 278 K N -0.183 120.200 120.400 -0.028 0.000 2.057 278 K HA -0.115 4.201 4.320 -0.008 0.000 0.206 278 K C 2.092 178.675 176.600 -0.029 0.000 1.050 278 K CA 1.096 57.366 56.287 -0.028 0.000 0.935 278 K CB -0.006 32.481 32.500 -0.022 0.000 0.715 278 K HN 0.149 nan 8.250 nan 0.000 0.439 279 E N 0.962 121.146 120.200 -0.025 0.000 2.070 279 E HA -0.185 4.160 4.350 -0.008 0.000 0.197 279 E C 1.659 178.241 176.600 -0.030 0.000 1.004 279 E CA 1.412 57.797 56.400 -0.024 0.000 0.805 279 E CB -0.059 29.629 29.700 -0.021 0.000 0.744 279 E HN 0.267 nan 8.360 nan 0.000 0.451 280 R N 0.704 121.182 120.500 -0.036 0.000 2.334 280 R HA 0.054 4.389 4.340 -0.008 0.000 0.220 280 R C 0.264 176.526 176.300 -0.063 0.000 0.917 280 R CA 0.097 56.170 56.100 -0.045 0.000 1.073 280 R CB -0.289 29.985 30.300 -0.044 0.000 1.056 280 R HN 0.050 nan 8.270 nan 0.000 0.506 281 N N 1.452 120.114 118.700 -0.062 0.000 2.705 281 N HA -0.193 4.543 4.740 -0.008 0.000 0.255 281 N C -1.004 174.426 175.510 -0.133 0.000 1.008 281 N CA 0.452 53.453 53.050 -0.082 0.000 0.742 281 N CB -1.009 37.433 38.487 -0.075 0.000 0.906 281 N HN 0.295 nan 8.380 nan 0.000 0.541 282 I N 0.564 121.063 120.570 -0.119 0.000 2.371 282 I HA 0.118 4.284 4.170 -0.008 0.000 0.290 282 I C 0.786 176.818 176.117 -0.143 0.000 1.028 282 I CA -0.396 60.812 61.300 -0.153 0.000 1.345 282 I CB 1.176 39.125 38.000 -0.085 0.000 1.407 282 I HN 0.092 nan 8.210 nan 0.000 0.501 283 T N 6.678 121.102 114.554 -0.217 0.000 2.845 283 T HA 0.349 4.695 4.350 -0.008 0.000 0.288 283 T C 0.207 174.901 174.700 -0.010 0.000 0.980 283 T CA -0.462 61.583 62.100 -0.092 0.000 1.071 283 T CB 0.832 69.678 68.868 -0.037 0.000 0.941 283 T HN 0.526 nan 8.240 nan 0.000 0.487 284 R N 2.473 122.976 120.500 0.005 0.000 2.818 284 R HA 0.202 4.537 4.340 -0.008 0.000 0.258 284 R C -0.836 175.463 176.300 -0.002 0.000 1.797 284 R CA -0.255 55.843 56.100 -0.002 0.000 1.532 284 R CB 0.513 30.799 30.300 -0.024 0.000 1.413 284 R HN 0.673 nan 8.270 nan 0.000 0.622 285 E N 1.539 121.764 120.200 0.041 0.000 2.250 285 E HA 0.326 4.672 4.350 -0.008 0.000 0.269 285 E C -0.483 176.169 176.600 0.086 0.000 1.018 285 E CA -1.002 55.435 56.400 0.063 0.000 0.873 285 E CB 1.550 31.320 29.700 0.116 0.000 1.134 285 E HN 0.225 nan 8.360 nan 0.000 0.403 286 R N 0.998 121.554 120.500 0.093 0.000 2.638 286 R HA 0.050 4.385 4.340 -0.008 0.000 0.268 286 R C -0.716 175.786 176.300 0.335 0.000 1.006 286 R CA 0.516 56.742 56.100 0.209 0.000 1.088 286 R CB 0.150 30.570 30.300 0.200 0.000 0.950 286 R HN 0.330 nan 8.270 nan 0.000 0.419 287 F N 4.075 124.155 119.950 0.216 0.000 2.579 287 F HA 0.404 4.926 4.527 -0.007 0.000 0.325 287 F C -1.545 174.326 175.800 0.119 0.000 1.162 287 F CA -0.971 57.128 58.000 0.164 0.000 0.946 287 F CB 0.961 40.004 39.000 0.071 0.000 1.211 287 F HN 0.311 nan 8.300 nan 0.000 0.447 288 L N 7.926 128.823 121.223 -0.543 0.000 2.372 288 L HA 0.382 4.717 4.340 -0.008 0.000 0.273 288 L C 0.588 177.105 176.870 -0.587 0.000 0.989 288 L CA -0.522 53.975 54.840 -0.572 0.000 0.841 288 L CB 1.881 43.673 42.059 -0.445 0.000 1.225 288 L HN 0.693 nan 8.230 nan 0.000 0.414 289 V N 5.632 125.200 119.914 -0.576 0.000 2.380 289 V HA -0.274 3.841 4.120 -0.008 0.000 0.251 289 V C 1.904 178.130 176.094 0.221 0.000 1.063 289 V CA 2.229 64.455 62.300 -0.123 0.000 1.055 289 V CB -0.177 31.669 31.823 0.040 0.000 0.657 289 V HN 0.792 nan 8.190 nan 0.000 0.455 290 L N 0.332 121.594 121.223 0.065 0.000 2.187 290 L HA -0.144 4.191 4.340 -0.008 0.000 0.213 290 L C 1.922 178.730 176.870 -0.103 0.000 1.100 290 L CA 1.451 56.333 54.840 0.070 0.000 0.765 290 L CB -0.602 41.469 42.059 0.021 0.000 0.904 290 L HN 0.465 nan 8.230 nan 0.000 0.437 291 N N -0.580 117.972 118.700 -0.246 0.000 2.575 291 N HA -0.112 4.623 4.740 -0.008 0.000 0.192 291 N C -0.236 174.791 175.510 -0.805 0.000 1.200 291 N CA 0.776 53.513 53.050 -0.522 0.000 0.897 291 N CB 0.014 38.097 38.487 -0.673 0.000 0.990 291 N HN 0.405 nan 8.380 nan 0.000 0.449 292 Y N -0.870 119.403 120.300 -0.046 0.000 2.685 292 Y HA 0.306 4.852 4.550 -0.007 0.000 0.257 292 Y C 1.153 176.937 175.900 -0.194 0.000 1.053 292 Y CA -0.616 57.480 58.100 -0.007 0.000 1.106 292 Y CB 0.300 38.855 38.460 0.158 0.000 1.193 292 Y HN -0.198 nan 8.280 nan 0.000 0.602 293 K N 0.684 120.807 120.400 -0.462 0.000 2.160 293 K HA -0.217 4.099 4.320 -0.008 0.000 0.206 293 K C 1.493 177.782 176.600 -0.519 0.000 1.047 293 K CA 1.951 57.614 56.287 -1.040 0.000 0.930 293 K CB -0.064 32.034 32.500 -0.670 0.000 0.720 293 K HN 0.490 nan 8.250 nan 0.000 0.450 294 D N 0.699 120.981 120.400 -0.197 0.000 2.350 294 D HA -0.161 4.475 4.640 -0.008 0.000 0.216 294 D C 0.914 177.241 176.300 0.046 0.000 0.968 294 D CA 1.070 55.036 54.000 -0.056 0.000 0.894 294 D CB 0.020 40.807 40.800 -0.021 0.000 0.909 294 D HN 0.126 nan 8.370 nan 0.000 0.520 295 K N -1.111 119.365 120.400 0.127 0.000 2.358 295 K HA 0.156 4.472 4.320 -0.008 0.000 0.197 295 K C 1.006 177.819 176.600 0.356 0.000 1.025 295 K CA -0.376 56.043 56.287 0.221 0.000 1.104 295 K CB 0.185 32.827 32.500 0.237 0.000 0.855 295 K HN -0.076 nan 8.250 nan 0.000 0.531 296 F N 1.929 121.941 119.950 0.103 0.000 2.134 296 F HA -0.146 4.377 4.527 -0.006 0.000 0.299 296 F C 2.290 178.137 175.800 0.078 0.000 1.097 296 F CA 1.115 59.176 58.000 0.102 0.000 1.264 296 F CB -0.681 38.389 39.000 0.116 0.000 1.001 296 F HN 0.212 nan 8.300 nan 0.000 0.479 297 E N 0.856 121.210 120.200 0.256 0.000 2.007 297 E HA -0.188 4.157 4.350 -0.008 0.000 0.194 297 E C -0.578 176.082 176.600 0.099 0.000 0.999 297 E CA 1.677 58.167 56.400 0.149 0.000 0.811 297 E CB -1.049 28.715 29.700 0.107 0.000 0.762 297 E HN 0.128 nan 8.360 nan 0.000 0.450 298 P HA -0.101 nan 4.420 nan 0.000 0.217 298 P C 1.504 178.805 177.300 0.002 0.000 1.150 298 P CA 1.824 64.941 63.100 0.029 0.000 0.832 298 P CB -0.341 31.376 31.700 0.028 0.000 0.787 299 G N 1.070 109.902 108.800 0.053 0.000 2.480 299 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.216 299 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.216 299 G C 1.579 176.482 174.900 0.005 0.000 1.200 299 G CA 0.611 45.731 45.100 0.033 0.000 0.782 299 G HN 0.115 nan 8.290 nan 0.000 0.554 300 I N 0.967 121.564 120.570 0.045 0.000 2.208 300 I HA -0.095 4.070 4.170 -0.008 0.000 0.245 300 I C 2.892 179.024 176.117 0.025 0.000 1.097 300 I CA 0.891 62.222 61.300 0.052 0.000 1.363 300 I CB -1.056 37.006 38.000 0.103 0.000 1.051 300 I HN 0.167 nan 8.210 nan 0.000 0.413 301 L N -0.091 121.137 121.223 0.009 0.000 2.079 301 L HA -0.264 4.072 4.340 -0.008 0.000 0.210 301 L C 2.622 179.421 176.870 -0.119 0.000 1.081 301 L CA 1.343 56.169 54.840 -0.025 0.000 0.752 301 L CB -0.522 41.524 42.059 -0.021 0.000 0.896 301 L HN 0.280 nan 8.230 nan 0.000 0.433 302 Q N 0.421 120.092 119.800 -0.214 0.000 2.049 302 Q HA -0.136 4.199 4.340 -0.008 0.000 0.198 302 Q C 2.170 177.873 176.000 -0.495 0.000 0.971 302 Q CA 1.485 56.989 55.803 -0.498 0.000 0.833 302 Q CB -0.243 28.105 28.738 -0.650 0.000 0.896 302 Q HN 0.400 nan 8.270 nan 0.000 0.434 303 L N -0.115 120.997 121.223 -0.186 0.000 2.012 303 L HA -0.220 4.115 4.340 -0.008 0.000 0.210 303 L C 2.599 179.532 176.870 0.105 0.000 1.073 303 L CA 1.608 56.486 54.840 0.063 0.000 0.748 303 L CB -0.863 41.239 42.059 0.073 0.000 0.891 303 L HN 0.280 nan 8.230 nan 0.000 0.431 304 S N -0.719 115.012 115.700 0.052 0.000 2.359 304 S HA -0.310 4.155 4.470 -0.008 0.000 0.224 304 S C 2.001 176.681 174.600 0.133 0.000 1.035 304 S CA 1.889 60.163 58.200 0.124 0.000 1.018 304 S CB -0.180 63.072 63.200 0.087 0.000 0.876 304 S HN 0.410 nan 8.310 nan 0.000 0.448 305 Q N 0.300 120.095 119.800 -0.007 0.000 2.061 305 Q HA -0.115 4.220 4.340 -0.008 0.000 0.204 305 Q C 1.849 177.869 176.000 0.033 0.000 0.984 305 Q CA 2.215 57.988 55.803 -0.049 0.000 0.846 305 Q CB -0.763 27.867 28.738 -0.181 0.000 0.902 305 Q HN 0.715 nan 8.270 nan 0.000 0.421 306 W N -0.201 121.071 121.300 -0.046 0.000 2.342 306 W HA -0.160 4.500 4.660 -0.000 0.000 0.297 306 W C 2.178 178.671 176.519 -0.045 0.000 1.213 306 W CA 0.908 58.173 57.345 -0.132 0.000 1.251 306 W CB -1.365 27.992 29.460 -0.172 0.000 1.136 306 W HN 0.297 nan 8.180 nan 0.000 0.526 307 F N 1.745 121.781 119.950 0.143 0.000 2.102 307 F HA -0.179 4.342 4.527 -0.011 0.000 0.298 307 F C 2.102 177.917 175.800 0.026 0.000 1.105 307 F CA 2.015 60.045 58.000 0.050 0.000 1.239 307 F CB -0.564 38.438 39.000 0.003 0.000 0.991 307 F HN -0.245 nan 8.300 nan 0.000 0.474 308 K N 0.112 120.365 120.400 -0.244 0.000 2.217 308 K HA -0.119 4.197 4.320 -0.008 0.000 0.202 308 K C 1.804 178.258 176.600 -0.243 0.000 1.051 308 K CA 1.427 57.493 56.287 -0.368 0.000 0.952 308 K CB -0.244 32.179 32.500 -0.129 0.000 0.736 308 K HN 0.377 nan 8.250 nan 0.000 0.453 309 E N -0.266 119.858 120.200 -0.127 0.000 2.478 309 E HA -0.065 4.280 4.350 -0.008 0.000 0.198 309 E C 0.862 177.395 176.600 -0.112 0.000 1.046 309 E CA 0.422 56.767 56.400 -0.091 0.000 0.870 309 E CB 0.090 29.771 29.700 -0.031 0.000 0.818 309 E HN 0.503 nan 8.360 nan 0.000 0.527 310 G N 1.220 109.927 108.800 -0.155 0.000 2.162 310 G HA2 -0.369 3.586 3.960 -0.008 0.000 0.260 310 G HA3 -0.369 3.586 3.960 -0.008 0.000 0.260 310 G C 0.883 175.748 174.900 -0.058 0.000 0.976 310 G CA 0.870 45.900 45.100 -0.116 0.000 0.655 310 G HN 0.268 nan 8.290 nan 0.000 0.533 311 K N -1.087 119.270 120.400 -0.072 0.000 2.044 311 K HA 0.256 4.571 4.320 -0.008 0.000 0.204 311 K C 1.131 177.789 176.600 0.097 0.000 1.045 311 K CA 0.648 56.866 56.287 -0.115 0.000 0.951 311 K CB 0.140 32.337 32.500 -0.506 0.000 0.738 311 K HN 0.335 nan 8.250 nan 0.000 0.443 312 L N 2.659 123.976 121.223 0.158 0.000 2.278 312 L HA 0.108 4.443 4.340 -0.008 0.000 0.287 312 L C -0.884 176.109 176.870 0.206 0.000 1.072 312 L CA -0.044 54.988 54.840 0.320 0.000 0.819 312 L CB 0.510 42.806 42.059 0.396 0.000 1.176 312 L HN -0.127 nan 8.230 nan 0.000 0.435 313 K N 7.178 127.654 120.400 0.128 0.000 2.227 313 K HA 0.429 4.745 4.320 -0.008 0.000 0.280 313 K C -0.695 175.880 176.600 -0.041 0.000 1.041 313 K CA -0.155 56.166 56.287 0.056 0.000 0.905 313 K CB 1.331 33.854 32.500 0.038 0.000 1.068 313 K HN 0.610 nan 8.250 nan 0.000 0.470 314 I N 4.106 124.588 120.570 -0.147 0.000 2.330 314 I HA 0.194 4.360 4.170 -0.008 0.000 0.289 314 I C 0.137 176.066 176.117 -0.313 0.000 1.001 314 I CA -0.805 60.263 61.300 -0.386 0.000 1.193 314 I CB 0.988 38.402 38.000 -0.976 0.000 1.345 314 I HN 0.102 nan 8.210 nan 0.000 0.461 315 K N 6.858 127.127 120.400 -0.218 0.000 2.164 315 K HA 0.600 4.915 4.320 -0.008 0.000 0.258 315 K C -0.480 176.049 176.600 -0.118 0.000 0.951 315 K CA -0.559 55.649 56.287 -0.132 0.000 0.844 315 K CB 2.223 34.669 32.500 -0.090 0.000 1.099 315 K HN 0.726 nan 8.250 nan 0.000 0.435 316 E N -0.318 119.848 120.200 -0.056 0.000 2.413 316 E HA 0.475 4.821 4.350 -0.008 0.000 0.277 316 E C -1.191 175.407 176.600 -0.004 0.000 0.958 316 E CA -0.926 55.460 56.400 -0.023 0.000 0.779 316 E CB 1.582 31.292 29.700 0.017 0.000 1.278 316 E HN 0.208 nan 8.360 nan 0.000 0.456 317 T N 1.240 115.792 114.554 -0.004 0.000 2.815 317 T HA 0.389 4.734 4.350 -0.008 0.000 0.289 317 T C -0.782 173.921 174.700 0.006 0.000 1.000 317 T CA -0.576 61.523 62.100 -0.001 0.000 0.958 317 T CB 1.086 69.946 68.868 -0.013 0.000 0.944 317 T HN 0.332 nan 8.240 nan 0.000 0.442 318 V N 5.323 125.247 119.914 0.018 0.000 2.398 318 V HA 0.534 4.649 4.120 -0.008 0.000 0.286 318 V C -0.045 176.054 176.094 0.008 0.000 1.026 318 V CA -0.811 61.505 62.300 0.026 0.000 0.868 318 V CB 1.320 33.177 31.823 0.057 0.000 0.982 318 V HN 0.793 nan 8.190 nan 0.000 0.443 319 I N 4.315 124.880 120.570 -0.008 0.000 2.441 319 I HA 0.450 4.616 4.170 -0.008 0.000 0.295 319 I C -0.249 175.845 176.117 -0.037 0.000 0.994 319 I CA -0.642 60.643 61.300 -0.024 0.000 1.144 319 I CB 1.846 39.823 38.000 -0.038 0.000 1.314 319 I HN 0.543 nan 8.210 nan 0.000 0.445 320 N N 4.106 122.782 118.700 -0.040 0.000 2.479 320 N HA 0.580 5.315 4.740 -0.008 0.000 0.285 320 N C -0.065 175.403 175.510 -0.071 0.000 1.075 320 N CA -0.003 53.012 53.050 -0.058 0.000 0.967 320 N CB 1.850 40.307 38.487 -0.050 0.000 1.137 320 N HN 0.912 nan 8.380 nan 0.000 0.472 321 G N 0.546 109.290 108.800 -0.093 0.000 3.225 321 G HA2 -0.182 3.773 3.960 -0.008 0.000 0.686 321 G HA3 -0.182 3.773 3.960 -0.008 0.000 0.686 321 G C 0.453 175.287 174.900 -0.111 0.000 1.105 321 G CA -0.696 44.351 45.100 -0.089 0.000 0.831 321 G HN 0.478 nan 8.290 nan 0.000 0.578 322 L N 1.449 122.605 121.223 -0.113 0.000 2.129 322 L HA -0.071 4.264 4.340 -0.008 0.000 0.212 322 L C 2.897 179.708 176.870 -0.098 0.000 1.087 322 L CA 2.970 57.733 54.840 -0.127 0.000 0.757 322 L CB -0.167 41.847 42.059 -0.076 0.000 0.896 322 L HN 0.889 nan 8.230 nan 0.000 0.434 323 E N -1.429 118.735 120.200 -0.060 0.000 2.401 323 E HA -0.218 4.127 4.350 -0.008 0.000 0.199 323 E C 0.648 177.225 176.600 -0.037 0.000 1.023 323 E CA 1.035 57.416 56.400 -0.032 0.000 0.859 323 E CB -0.592 29.097 29.700 -0.017 0.000 0.780 323 E HN 0.589 nan 8.360 nan 0.000 0.523 324 N N 0.076 118.732 118.700 -0.073 0.000 2.214 324 N HA 0.114 4.850 4.740 -0.008 0.000 0.214 324 N C 1.151 176.587 175.510 -0.123 0.000 1.132 324 N CA -0.104 52.904 53.050 -0.070 0.000 0.856 324 N CB 0.277 38.727 38.487 -0.062 0.000 1.020 324 N HN 0.124 nan 8.380 nan 0.000 0.509 325 M N 0.092 119.566 119.600 -0.210 0.000 2.065 325 M HA -0.034 4.441 4.480 -0.008 0.000 0.259 325 M C 2.228 178.365 176.300 -0.272 0.000 1.069 325 M CA 1.283 56.348 55.300 -0.392 0.000 1.110 325 M CB -1.563 30.624 32.600 -0.688 0.000 1.328 325 M HN 0.111 nan 8.290 nan 0.000 0.405 326 G N -0.132 108.555 108.800 -0.187 0.000 2.446 326 G HA2 -0.097 3.859 3.960 -0.008 0.000 0.217 326 G HA3 -0.097 3.859 3.960 -0.008 0.000 0.217 326 G C 1.675 176.667 174.900 0.153 0.000 1.168 326 G CA 1.412 46.513 45.100 0.001 0.000 0.771 326 G HN 0.558 nan 8.290 nan 0.000 0.551 327 A N 1.095 123.964 122.820 0.081 0.000 1.902 327 A HA 0.250 4.565 4.320 -0.008 0.000 0.217 327 A C 2.806 180.418 177.584 0.047 0.000 1.181 327 A CA 2.317 54.395 52.037 0.069 0.000 0.623 327 A CB -0.740 18.279 19.000 0.032 0.000 0.818 327 A HN 0.802 nan 8.150 nan 0.000 0.443 328 A N -1.315 121.514 122.820 0.014 0.000 1.898 328 A HA -0.000 4.315 4.320 -0.008 0.000 0.216 328 A C 2.074 179.691 177.584 0.054 0.000 1.181 328 A CA 1.445 53.483 52.037 0.001 0.000 0.620 328 A CB -0.677 18.291 19.000 -0.054 0.000 0.819 328 A HN 0.687 nan 8.150 nan 0.000 0.442 329 F N 0.233 120.167 119.950 -0.027 0.000 2.102 329 F HA -0.201 4.323 4.527 -0.006 0.000 0.298 329 F C 2.557 178.415 175.800 0.098 0.000 1.105 329 F CA 2.173 60.206 58.000 0.054 0.000 1.239 329 F CB -0.115 38.953 39.000 0.113 0.000 0.991 329 F HN 0.257 nan 8.300 nan 0.000 0.474 330 Q N 0.319 120.132 119.800 0.020 0.000 2.061 330 Q HA -0.235 4.101 4.340 -0.008 0.000 0.204 330 Q C 2.441 178.376 176.000 -0.108 0.000 0.984 330 Q CA 2.052 57.819 55.803 -0.059 0.000 0.846 330 Q CB -0.689 28.112 28.738 0.105 0.000 0.902 330 Q HN 0.489 nan 8.270 nan 0.000 0.421 331 S N 0.004 115.672 115.700 -0.054 0.000 2.356 331 S HA -0.168 4.298 4.470 -0.008 0.000 0.223 331 S C 2.045 176.595 174.600 -0.084 0.000 1.032 331 S CA 1.637 59.806 58.200 -0.051 0.000 1.005 331 S CB -0.314 62.870 63.200 -0.026 0.000 0.867 331 S HN 0.526 nan 8.310 nan 0.000 0.449 332 M N 0.220 119.753 119.600 -0.111 0.000 2.086 332 M HA -0.094 4.381 4.480 -0.008 0.000 0.261 332 M C 1.897 178.101 176.300 -0.160 0.000 1.067 332 M CA 1.697 56.929 55.300 -0.113 0.000 1.116 332 M CB -0.262 32.285 32.600 -0.089 0.000 1.348 332 M HN 0.304 nan 8.290 nan 0.000 0.407 333 M N 0.457 119.885 119.600 -0.287 0.000 2.267 333 M HA -0.106 4.369 4.480 -0.008 0.000 0.263 333 M C 1.835 178.048 176.300 -0.145 0.000 1.063 333 M CA 1.873 57.008 55.300 -0.274 0.000 1.090 333 M CB -1.608 30.748 32.600 -0.407 0.000 1.392 333 M HN 0.487 nan 8.290 nan 0.000 0.422 334 T N -3.771 110.718 114.554 -0.108 0.000 3.145 334 T HA 0.491 4.836 4.350 -0.008 0.000 0.255 334 T C 1.202 175.877 174.700 -0.041 0.000 1.039 334 T CA 0.392 62.459 62.100 -0.055 0.000 0.928 334 T CB -0.018 68.827 68.868 -0.037 0.000 1.029 334 T HN 0.545 nan 8.240 nan 0.000 0.554 335 G N 0.554 109.324 108.800 -0.050 0.000 2.141 335 G HA2 -0.182 3.773 3.960 -0.008 0.000 0.242 335 G HA3 -0.182 3.773 3.960 -0.008 0.000 0.242 335 G C 1.021 175.895 174.900 -0.043 0.000 0.982 335 G CA -0.081 44.996 45.100 -0.038 0.000 0.662 335 G HN 0.842 nan 8.290 nan 0.000 0.527 336 G N 0.518 109.292 108.800 -0.044 0.000 2.471 336 G HA2 0.076 4.032 3.960 -0.008 0.000 0.219 336 G HA3 0.076 4.032 3.960 -0.008 0.000 0.219 336 G C 0.776 175.654 174.900 -0.036 0.000 1.125 336 G CA 0.858 45.935 45.100 -0.038 0.000 0.775 336 G HN 0.990 nan 8.290 nan 0.000 0.548 337 N N 0.335 119.012 118.700 -0.038 0.000 2.499 337 N HA 0.276 5.012 4.740 -0.008 0.000 0.281 337 N C -0.912 174.575 175.510 -0.039 0.000 1.098 337 N CA -0.390 52.639 53.050 -0.034 0.000 0.979 337 N CB 1.879 40.348 38.487 -0.029 0.000 1.121 337 N HN 0.013 nan 8.380 nan 0.000 0.466 338 I N 1.270 121.816 120.570 -0.039 0.000 2.339 338 I HA 0.329 4.494 4.170 -0.008 0.000 0.290 338 I C 1.282 177.369 176.117 -0.049 0.000 0.994 338 I CA -0.103 61.167 61.300 -0.050 0.000 1.191 338 I CB 1.008 38.978 38.000 -0.050 0.000 1.343 338 I HN 0.919 nan 8.210 nan 0.000 0.458 339 G N 5.827 114.593 108.800 -0.058 0.000 2.564 339 G HA2 -0.317 3.638 3.960 -0.008 0.000 0.273 339 G HA3 -0.317 3.638 3.960 -0.008 0.000 0.273 339 G C -0.127 174.746 174.900 -0.045 0.000 1.242 339 G CA -0.234 44.829 45.100 -0.062 0.000 0.951 339 G HN 0.641 nan 8.290 nan 0.000 0.564 340 K N 0.715 121.085 120.400 -0.050 0.000 2.339 340 K HA 0.524 4.840 4.320 -0.008 0.000 0.286 340 K C 0.392 176.983 176.600 -0.016 0.000 1.050 340 K CA 0.112 56.381 56.287 -0.029 0.000 0.956 340 K CB 1.060 33.536 32.500 -0.041 0.000 0.990 340 K HN 0.693 nan 8.250 nan 0.000 0.475 341 Q N 4.501 124.300 119.800 -0.002 0.000 2.296 341 Q HA 0.260 4.596 4.340 -0.008 0.000 0.262 341 Q C -0.853 175.145 176.000 -0.003 0.000 0.981 341 Q CA 0.190 55.992 55.803 -0.002 0.000 0.905 341 Q CB 0.387 29.129 28.738 0.006 0.000 1.186 341 Q HN 0.538 nan 8.270 nan 0.000 0.399 342 I N 4.432 124.997 120.570 -0.008 0.000 2.647 342 I HA 0.413 4.578 4.170 -0.008 0.000 0.295 342 I C -0.908 175.201 176.117 -0.013 0.000 1.078 342 I CA -0.897 60.400 61.300 -0.006 0.000 1.048 342 I CB 2.044 40.047 38.000 0.005 0.000 1.239 342 I HN 0.375 nan 8.210 nan 0.000 0.421 343 V N 4.102 123.990 119.914 -0.043 0.000 2.448 343 V HA 0.298 4.414 4.120 -0.008 0.000 0.295 343 V C -0.151 175.916 176.094 -0.046 0.000 1.025 343 V CA -0.685 61.566 62.300 -0.083 0.000 0.859 343 V CB 1.974 33.673 31.823 -0.206 0.000 0.988 343 V HN 0.908 nan 8.190 nan 0.000 0.431 344 C N 6.626 125.899 119.300 -0.046 0.000 2.325 344 C HA 0.485 4.940 4.460 -0.008 0.000 0.347 344 C C 1.422 176.264 174.990 -0.247 0.000 1.263 344 C CA -0.411 58.499 59.018 -0.180 0.000 1.806 344 C CB -0.675 27.006 27.740 -0.098 0.000 2.405 344 C HN 0.796 nan 8.230 nan 0.000 0.537 345 I N 3.936 124.307 120.570 -0.332 0.000 3.265 345 I HA 0.160 4.325 4.170 -0.008 0.000 0.282 345 I C 1.212 177.206 176.117 -0.205 0.000 1.207 345 I CA 0.892 62.053 61.300 -0.232 0.000 1.449 345 I CB -0.768 37.105 38.000 -0.212 0.000 1.121 345 I HN 0.715 nan 8.210 nan 0.000 0.442 346 S N 0.838 116.369 115.700 -0.281 0.000 2.668 346 S HA 0.251 4.716 4.470 -0.008 0.000 0.277 346 S C -0.662 173.782 174.600 -0.260 0.000 1.170 346 S CA -0.597 57.479 58.200 -0.207 0.000 0.994 346 S CB 1.212 64.328 63.200 -0.141 0.000 1.051 346 S HN 0.252 nan 8.310 nan 0.000 0.484 347 E N 3.727 123.821 120.200 -0.176 0.000 1.963 347 E HA 0.315 4.660 4.350 -0.008 0.000 0.274 347 E C -0.264 176.283 176.600 -0.088 0.000 1.061 347 E CA -0.041 56.273 56.400 -0.143 0.000 0.847 347 E CB 0.394 30.037 29.700 -0.094 0.000 1.083 347 E HN 0.672 nan 8.360 nan 0.000 0.402 348 E N 0.000 120.153 120.200 -0.079 0.000 2.725 348 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 348 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 348 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 348 E HN 0.000 nan 8.360 nan 0.000 0.440