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 2w98_1_B 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 KQIVCISEEI DATA SEQUENCE AENLY 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 0.000 176.414 176.300 0.190 0.000 1.140 0 M CA 0.000 55.329 55.300 0.048 0.000 0.988 0 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 1 M N 2.183 121.879 119.600 0.160 0.000 2.283 1 M HA 0.704 5.181 4.480 -0.004 0.000 0.314 1 M C -1.334 175.059 176.300 0.156 0.000 1.153 1 M CA -0.171 55.214 55.300 0.141 0.000 1.084 1 M CB 0.979 33.623 32.600 0.075 0.000 1.468 1 M HN 0.686 nan 8.290 nan 0.000 0.474 2 I N 2.906 123.505 120.570 0.048 0.000 2.359 2 I HA 0.493 4.661 4.170 -0.004 0.000 0.294 2 I C -0.239 175.856 176.117 -0.037 0.000 0.987 2 I CA -0.888 60.365 61.300 -0.079 0.000 1.225 2 I CB 1.685 39.574 38.000 -0.185 0.000 1.366 2 I HN 0.694 nan 8.210 nan 0.000 0.466 3 V N 2.754 122.645 119.914 -0.038 0.000 3.126 3 V HA 0.624 4.742 4.120 -0.004 0.000 0.314 3 V C -0.878 175.205 176.094 -0.020 0.000 1.138 3 V CA -0.838 61.456 62.300 -0.010 0.000 1.034 3 V CB 1.862 33.697 31.823 0.021 0.000 1.075 3 V HN 0.643 nan 8.190 nan 0.000 0.442 4 Q N 1.540 121.339 119.800 -0.002 0.000 2.235 4 Q HA 0.762 5.100 4.340 -0.004 0.000 0.256 4 Q C -0.279 175.737 176.000 0.027 0.000 0.951 4 Q CA -0.470 55.334 55.803 0.001 0.000 0.890 4 Q CB 1.805 30.541 28.738 -0.003 0.000 1.279 4 Q HN 0.935 nan 8.270 nan 0.000 0.444 5 R N -1.016 119.503 120.500 0.032 0.000 2.836 5 R HA 0.857 5.194 4.340 -0.004 0.000 0.269 5 R C -1.428 174.915 176.300 0.071 0.000 1.010 5 R CA -0.958 55.179 56.100 0.063 0.000 0.930 5 R CB 0.955 31.285 30.300 0.050 0.000 1.218 5 R HN 0.332 nan 8.270 nan 0.000 0.473 6 V N 1.865 121.849 119.914 0.117 0.000 2.495 6 V HA 0.520 4.637 4.120 -0.004 0.000 0.298 6 V C 0.039 176.161 176.094 0.046 0.000 1.031 6 V CA -0.671 61.711 62.300 0.136 0.000 0.871 6 V CB 1.399 33.393 31.823 0.285 0.000 0.988 6 V HN 0.671 nan 8.190 nan 0.000 0.432 7 V N 2.978 122.906 119.914 0.023 0.000 3.046 7 V HA 0.730 4.847 4.120 -0.004 0.000 0.316 7 V C -0.543 175.509 176.094 -0.070 0.000 1.104 7 V CA -1.207 61.053 62.300 -0.067 0.000 1.006 7 V CB 1.966 33.759 31.823 -0.051 0.000 1.058 7 V HN 0.671 nan 8.190 nan 0.000 0.440 8 L N 2.753 123.869 121.223 -0.178 0.000 2.369 8 L HA 0.407 4.745 4.340 -0.004 0.000 0.279 8 L C 1.073 177.849 176.870 -0.156 0.000 1.108 8 L CA 0.651 55.348 54.840 -0.239 0.000 0.852 8 L CB 0.199 42.122 42.059 -0.227 0.000 1.169 8 L HN 0.942 nan 8.230 nan 0.000 0.452 9 N N 1.539 120.138 118.700 -0.168 0.000 2.251 9 N HA 0.029 4.767 4.740 -0.004 0.000 0.181 9 N C -0.401 175.053 175.510 -0.093 0.000 1.019 9 N CA 0.928 53.921 53.050 -0.094 0.000 0.862 9 N CB 0.417 38.871 38.487 -0.055 0.000 0.992 9 N HN 0.751 nan 8.380 nan 0.000 0.429 10 S N -1.659 113.960 115.700 -0.134 0.000 2.588 10 S HA 0.527 4.995 4.470 -0.004 0.000 0.269 10 S C -1.232 173.300 174.600 -0.113 0.000 1.157 10 S CA -1.120 57.025 58.200 -0.093 0.000 0.824 10 S CB 1.935 65.101 63.200 -0.057 0.000 1.126 10 S HN 0.120 nan 8.310 nan 0.000 0.464 11 R N 0.977 121.439 120.500 -0.064 0.000 2.474 11 R HA 0.499 4.836 4.340 -0.004 0.000 0.295 11 R C -1.756 174.534 176.300 -0.017 0.000 0.980 11 R CA -2.098 53.974 56.100 -0.045 0.000 0.934 11 R CB 0.956 31.241 30.300 -0.025 0.000 1.101 11 R HN 0.558 nan 8.270 nan 0.000 0.469 12 P HA 0.037 nan 4.420 nan 0.000 0.236 12 P C 0.174 177.495 177.300 0.034 0.000 1.177 12 P CA 0.493 63.613 63.100 0.034 0.000 0.773 12 P CB 0.490 32.234 31.700 0.072 0.000 0.878 13 G N 1.147 109.962 108.800 0.026 0.000 2.692 13 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.686 13 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.686 13 G C 0.455 175.376 174.900 0.036 0.000 1.243 13 G CA -0.259 44.857 45.100 0.026 0.000 0.782 13 G HN 0.086 nan 8.290 nan 0.000 0.625 14 K N 0.234 120.653 120.400 0.031 0.000 2.152 14 K HA -0.086 4.231 4.320 -0.004 0.000 0.206 14 K C 1.641 178.273 176.600 0.053 0.000 1.048 14 K CA 1.569 57.880 56.287 0.038 0.000 0.933 14 K CB -0.049 32.470 32.500 0.031 0.000 0.721 14 K HN 0.435 nan 8.250 nan 0.000 0.447 15 N N 0.420 119.150 118.700 0.049 0.000 2.235 15 N HA 0.037 4.774 4.740 -0.004 0.000 0.209 15 N C 0.283 175.828 175.510 0.059 0.000 1.122 15 N CA 0.120 53.203 53.050 0.055 0.000 0.845 15 N CB 0.988 39.502 38.487 0.045 0.000 1.004 15 N HN 0.111 nan 8.380 nan 0.000 0.499 16 G N 0.218 109.055 108.800 0.062 0.000 2.477 16 G HA2 0.263 4.221 3.960 -0.004 0.000 0.304 16 G HA3 0.263 4.221 3.960 -0.004 0.000 0.304 16 G C -0.102 174.849 174.900 0.084 0.000 1.175 16 G CA -0.374 44.765 45.100 0.065 0.000 0.907 16 G HN 0.033 nan 8.290 nan 0.000 0.509 17 N N 1.187 119.936 118.700 0.082 0.000 2.455 17 N HA 0.400 5.138 4.740 -0.004 0.000 0.280 17 N C -2.317 173.267 175.510 0.124 0.000 1.055 17 N CA -1.266 51.841 53.050 0.095 0.000 0.961 17 N CB 1.719 40.250 38.487 0.074 0.000 1.121 17 N HN 0.253 nan 8.380 nan 0.000 0.476 18 P HA 0.175 nan 4.420 nan 0.000 0.279 18 P C -0.632 176.813 177.300 0.241 0.000 1.239 18 P CA -0.390 62.870 63.100 0.268 0.000 0.789 18 P CB 0.969 32.971 31.700 0.502 0.000 0.933 19 V N -1.635 118.430 119.914 0.251 0.000 3.102 19 V HA 0.711 4.828 4.120 -0.004 0.000 0.312 19 V C 1.333 177.611 176.094 0.306 0.000 1.135 19 V CA -0.420 62.012 62.300 0.219 0.000 1.022 19 V CB 0.981 32.884 31.823 0.134 0.000 1.056 19 V HN 0.496 nan 8.190 nan 0.000 0.436 20 A N 0.159 123.136 122.820 0.263 0.000 1.978 20 A HA -0.120 4.198 4.320 -0.004 0.000 0.220 20 A C 1.610 179.373 177.584 0.298 0.000 1.170 20 A CA 2.220 54.438 52.037 0.302 0.000 0.636 20 A CB -0.751 18.355 19.000 0.177 0.000 0.810 20 A HN 1.042 nan 8.150 nan 0.000 0.448 21 E N 0.195 120.504 120.200 0.182 0.000 2.478 21 E HA -0.060 4.288 4.350 -0.004 0.000 0.198 21 E C 1.245 177.881 176.600 0.060 0.000 1.046 21 E CA 0.733 57.202 56.400 0.115 0.000 0.870 21 E CB -0.501 29.243 29.700 0.074 0.000 0.818 21 E HN 0.808 nan 8.360 nan 0.000 0.527 22 N N -0.628 118.089 118.700 0.027 0.000 2.512 22 N HA -0.005 4.732 4.740 -0.004 0.000 0.183 22 N C -0.502 174.718 175.510 -0.484 0.000 1.073 22 N CA 0.258 53.170 53.050 -0.229 0.000 0.911 22 N CB 0.141 38.422 38.487 -0.343 0.000 0.964 22 N HN 0.046 nan 8.380 nan 0.000 0.447 23 F N -0.086 119.891 119.950 0.045 0.000 2.538 23 F HA 0.497 5.022 4.527 -0.004 0.000 0.325 23 F C 0.277 176.089 175.800 0.019 0.000 1.066 23 F CA -1.166 56.843 58.000 0.016 0.000 0.946 23 F CB 1.585 40.622 39.000 0.061 0.000 1.199 23 F HN -0.286 nan 8.300 nan 0.000 0.473 24 R N 2.658 123.269 120.500 0.185 0.000 2.621 24 R HA 0.619 4.957 4.340 -0.004 0.000 0.284 24 R C -1.673 174.681 176.300 0.089 0.000 0.998 24 R CA -0.734 55.428 56.100 0.103 0.000 0.895 24 R CB 1.991 32.318 30.300 0.046 0.000 1.195 24 R HN 0.900 nan 8.270 nan 0.000 0.450 25 M N 2.973 122.613 119.600 0.066 0.000 2.277 25 M HA 0.324 4.802 4.480 -0.004 0.000 0.350 25 M C -0.995 175.318 176.300 0.022 0.000 1.180 25 M CA 0.298 55.625 55.300 0.046 0.000 1.103 25 M CB 1.205 33.825 32.600 0.033 0.000 1.577 25 M HN 0.673 nan 8.290 nan 0.000 0.459 26 E N 2.085 122.293 120.200 0.014 0.000 2.416 26 E HA 0.383 4.731 4.350 -0.004 0.000 0.273 26 E C -1.564 175.025 176.600 -0.019 0.000 0.935 26 E CA -0.889 55.508 56.400 -0.005 0.000 0.784 26 E CB 2.241 31.938 29.700 -0.006 0.000 1.301 26 E HN 0.599 nan 8.360 nan 0.000 0.454 27 E N 1.044 121.218 120.200 -0.044 0.000 2.183 27 E HA 0.458 4.805 4.350 -0.004 0.000 0.271 27 E C -0.936 175.601 176.600 -0.104 0.000 0.919 27 E CA -0.749 55.606 56.400 -0.076 0.000 0.781 27 E CB 2.161 31.800 29.700 -0.102 0.000 1.140 27 E HN 0.268 nan 8.360 nan 0.000 0.402 28 V N -0.270 119.582 119.914 -0.104 0.000 3.040 28 V HA 0.479 4.596 4.120 -0.004 0.000 0.312 28 V C -0.956 175.067 176.094 -0.119 0.000 1.115 28 V CA -1.077 61.167 62.300 -0.093 0.000 0.998 28 V CB 0.930 32.748 31.823 -0.007 0.000 1.042 28 V HN 0.590 nan 8.190 nan 0.000 0.433 29 Y N 1.610 121.914 120.300 0.007 0.000 2.346 29 Y HA 0.556 5.103 4.550 -0.004 0.000 0.330 29 Y C 0.146 176.050 175.900 0.006 0.000 1.178 29 Y CA -0.112 57.991 58.100 0.006 0.000 1.331 29 Y CB 1.621 40.083 38.460 0.003 0.000 1.253 29 Y HN 0.664 nan 8.280 nan 0.000 0.529 30 L N 7.096 128.436 121.223 0.194 0.000 2.272 30 L HA 0.530 4.868 4.340 -0.004 0.000 0.289 30 L C -2.571 174.354 176.870 0.092 0.000 1.032 30 L CA -2.187 52.718 54.840 0.109 0.000 0.810 30 L CB 0.744 42.849 42.059 0.077 0.000 1.205 30 L HN 0.350 nan 8.230 nan 0.000 0.422 31 P HA 0.052 nan 4.420 nan 0.000 0.267 31 P C -0.443 176.868 177.300 0.017 0.000 1.200 31 P CA 0.101 63.215 63.100 0.024 0.000 0.772 31 P CB 0.577 32.285 31.700 0.012 0.000 0.855 32 D N 0.356 120.758 120.400 0.002 0.000 2.347 32 D HA -0.015 4.623 4.640 -0.004 0.000 0.213 32 D C 0.412 176.712 176.300 0.000 0.000 0.985 32 D CA 0.998 55.000 54.000 0.002 0.000 0.879 32 D CB -0.034 40.762 40.800 -0.007 0.000 0.919 32 D HN 0.534 nan 8.370 nan 0.000 0.526 33 N N 0.285 118.984 118.700 -0.003 0.000 2.312 33 N HA 0.407 5.145 4.740 -0.004 0.000 0.296 33 N C -0.567 174.942 175.510 -0.002 0.000 1.193 33 N CA -0.905 52.144 53.050 -0.003 0.000 0.773 33 N CB 1.675 40.158 38.487 -0.006 0.000 1.435 33 N HN -0.067 nan 8.380 nan 0.000 0.484 34 I N -2.234 118.336 120.570 -0.001 0.000 2.797 34 I HA 0.658 4.825 4.170 -0.004 0.000 0.307 34 I C -0.943 175.174 176.117 0.000 0.000 1.033 34 I CA -1.009 60.291 61.300 -0.000 0.000 1.071 34 I CB 1.903 39.904 38.000 0.001 0.000 1.255 34 I HN 0.331 nan 8.210 nan 0.000 0.445 35 N N 1.901 120.601 118.700 0.001 0.000 2.476 35 N HA 0.321 5.058 4.740 -0.004 0.000 0.276 35 N C -0.192 175.322 175.510 0.007 0.000 1.204 35 N CA -0.289 52.762 53.050 0.001 0.000 0.974 35 N CB 0.746 39.233 38.487 -0.001 0.000 1.204 35 N HN 0.837 nan 8.380 nan 0.000 0.543 36 E N -0.628 119.573 120.200 0.002 0.000 2.529 36 E HA 0.350 4.697 4.350 -0.004 0.000 0.259 36 E C 1.251 177.858 176.600 0.012 0.000 0.966 36 E CA 0.294 56.694 56.400 -0.001 0.000 0.937 36 E CB -0.865 28.827 29.700 -0.013 0.000 0.923 36 E HN 0.807 nan 8.360 nan 0.000 0.468 37 G N 1.633 110.448 108.800 0.026 0.000 2.225 37 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.254 37 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.254 37 G C 0.566 175.561 174.900 0.158 0.000 0.988 37 G CA 0.582 45.740 45.100 0.098 0.000 0.625 37 G HN 0.801 nan 8.290 nan 0.000 0.527 38 Q N -0.266 119.580 119.800 0.077 0.000 2.193 38 Q HA 0.680 5.018 4.340 -0.004 0.000 0.246 38 Q C 0.113 176.131 176.000 0.031 0.000 0.959 38 Q CA -0.280 55.546 55.803 0.038 0.000 0.904 38 Q CB 2.571 31.315 28.738 0.009 0.000 1.238 38 Q HN 0.877 nan 8.270 nan 0.000 0.469 39 V N -1.978 117.930 119.914 -0.011 0.000 2.925 39 V HA 0.478 4.596 4.120 -0.004 0.000 0.311 39 V C -1.138 174.936 176.094 -0.033 0.000 1.104 39 V CA -1.050 61.239 62.300 -0.018 0.000 0.954 39 V CB 1.797 33.597 31.823 -0.038 0.000 1.022 39 V HN 0.808 nan 8.190 nan 0.000 0.427 40 Q N 1.967 121.757 119.800 -0.016 0.000 2.290 40 Q HA 0.740 5.077 4.340 -0.004 0.000 0.259 40 Q C -1.526 174.477 176.000 0.005 0.000 0.941 40 Q CA -0.543 55.254 55.803 -0.010 0.000 0.912 40 Q CB 1.947 30.686 28.738 0.003 0.000 1.244 40 Q HN 0.847 nan 8.270 nan 0.000 0.441 41 V N 3.832 123.760 119.914 0.022 0.000 2.735 41 V HA 0.518 4.636 4.120 -0.004 0.000 0.310 41 V C -0.462 175.730 176.094 0.163 0.000 1.061 41 V CA -0.989 61.369 62.300 0.098 0.000 0.913 41 V CB 1.777 33.674 31.823 0.124 0.000 1.005 41 V HN 0.776 nan 8.190 nan 0.000 0.428 42 R N 1.803 122.404 120.500 0.167 0.000 2.207 42 R HA 0.429 4.767 4.340 -0.004 0.000 0.334 42 R C -0.370 176.051 176.300 0.201 0.000 1.013 42 R CA -0.300 55.888 56.100 0.148 0.000 0.858 42 R CB 0.958 31.299 30.300 0.068 0.000 1.094 42 R HN 0.848 nan 8.270 nan 0.000 0.457 43 T N 5.990 120.676 114.554 0.220 0.000 2.853 43 T HA 0.096 4.444 4.350 -0.004 0.000 0.298 43 T C 1.299 175.932 174.700 -0.112 0.000 0.978 43 T CA -0.025 62.131 62.100 0.093 0.000 1.152 43 T CB 0.748 69.707 68.868 0.152 0.000 0.914 43 T HN 0.565 nan 8.240 nan 0.000 0.539 44 L N 1.900 122.982 121.223 -0.235 0.000 2.347 44 L HA 0.328 4.665 4.340 -0.004 0.000 0.196 44 L C -0.303 176.163 176.870 -0.672 0.000 1.072 44 L CA 0.384 55.002 54.840 -0.369 0.000 0.817 44 L CB 0.226 42.163 42.059 -0.203 0.000 1.029 44 L HN 0.571 nan 8.230 nan 0.000 0.478 45 Y N -0.485 119.675 120.300 -0.234 0.000 2.524 45 Y HA 0.633 5.181 4.550 -0.004 0.000 0.347 45 Y C -0.583 175.129 175.900 -0.313 0.000 1.005 45 Y CA -0.758 57.209 58.100 -0.221 0.000 1.025 45 Y CB 1.837 40.208 38.460 -0.150 0.000 1.275 45 Y HN -0.200 nan 8.280 nan 0.000 0.460 46 L N 1.391 122.541 121.223 -0.122 0.000 2.370 46 L HA 0.617 4.955 4.340 -0.004 0.000 0.266 46 L C -0.191 176.606 176.870 -0.121 0.000 1.002 46 L CA -0.904 53.815 54.840 -0.202 0.000 0.818 46 L CB 2.324 44.137 42.059 -0.410 0.000 1.325 46 L HN 0.596 nan 8.230 nan 0.000 0.418 47 S N 1.136 116.814 115.700 -0.037 0.000 2.616 47 S HA 0.709 5.176 4.470 -0.004 0.000 0.277 47 S C -0.624 174.014 174.600 0.064 0.000 1.234 47 S CA -0.623 57.605 58.200 0.047 0.000 1.028 47 S CB 1.317 64.602 63.200 0.142 0.000 0.988 47 S HN 0.409 nan 8.310 nan 0.000 0.522 48 V N 1.439 121.422 119.914 0.114 0.000 2.680 48 V HA 0.771 4.889 4.120 -0.004 0.000 0.309 48 V C -1.058 175.219 176.094 0.304 0.000 1.052 48 V CA -0.748 61.704 62.300 0.253 0.000 0.908 48 V CB 1.887 33.874 31.823 0.274 0.000 1.001 48 V HN 0.857 nan 8.190 nan 0.000 0.431 49 D N 3.490 124.118 120.400 0.381 0.000 2.753 49 D HA 0.382 5.020 4.640 -0.004 0.000 0.224 49 D C -2.434 174.109 176.300 0.405 0.000 1.213 49 D CA -1.101 53.125 54.000 0.375 0.000 0.833 49 D CB 3.036 44.142 40.800 0.510 0.000 1.607 49 D HN 0.227 nan 8.370 nan 0.000 0.463 50 P HA -0.168 nan 4.420 nan 0.000 0.218 50 P C 1.468 179.001 177.300 0.389 0.000 1.148 50 P CA 1.224 64.588 63.100 0.440 0.000 0.822 50 P CB -0.148 31.822 31.700 0.450 0.000 0.784 51 Y N -1.966 118.442 120.300 0.180 0.000 2.403 51 Y HA -0.089 4.458 4.550 -0.004 0.000 0.291 51 Y C 1.916 177.761 175.900 -0.091 0.000 1.143 51 Y CA 0.803 58.876 58.100 -0.045 0.000 1.257 51 Y CB -1.480 36.959 38.460 -0.034 0.000 0.984 51 Y HN -0.136 nan 8.280 nan 0.000 0.550 52 M N 0.277 119.480 119.600 -0.661 0.000 2.358 52 M HA -0.134 4.343 4.480 -0.004 0.000 0.264 52 M C 2.236 178.271 176.300 -0.441 0.000 1.064 52 M CA 1.540 56.376 55.300 -0.773 0.000 1.093 52 M CB -0.229 32.045 32.600 -0.543 0.000 1.401 52 M HN 0.226 nan 8.290 nan 0.000 0.440 53 R N 1.238 121.766 120.500 0.047 0.000 2.091 53 R HA -0.179 4.158 4.340 -0.004 0.000 0.238 53 R C 2.344 178.606 176.300 -0.062 0.000 1.136 53 R CA 2.371 58.587 56.100 0.195 0.000 0.959 53 R CB -1.308 29.205 30.300 0.355 0.000 0.856 53 R HN 0.675 nan 8.270 nan 0.000 0.437 54 C N -0.174 119.018 119.300 -0.180 0.000 2.432 54 C HA 0.152 4.610 4.460 -0.004 0.000 0.282 54 C C 2.072 176.903 174.990 -0.266 0.000 1.388 54 C CA 0.221 59.125 59.018 -0.190 0.000 1.777 54 C CB -0.891 26.729 27.740 -0.201 0.000 1.882 54 C HN 0.403 nan 8.230 nan 0.000 0.520 55 R N 0.513 120.717 120.500 -0.494 0.000 2.280 55 R HA 0.131 4.468 4.340 -0.004 0.000 0.207 55 R C 1.985 177.999 176.300 -0.476 0.000 1.043 55 R CA 1.082 56.739 56.100 -0.738 0.000 1.006 55 R CB -0.271 29.057 30.300 -1.621 0.000 0.885 55 R HN 0.622 nan 8.270 nan 0.000 0.467 56 M N 0.192 119.639 119.600 -0.255 0.000 2.558 56 M HA 0.019 4.497 4.480 -0.004 0.000 0.255 56 M C -0.039 176.241 176.300 -0.033 0.000 1.113 56 M CA 0.421 55.704 55.300 -0.028 0.000 1.097 56 M CB 0.064 32.683 32.600 0.031 0.000 1.426 56 M HN -0.037 nan 8.290 nan 0.000 0.488 57 N N 0.967 119.631 118.700 -0.060 0.000 2.493 57 N HA 0.063 4.801 4.740 -0.004 0.000 0.275 57 N C 0.557 176.042 175.510 -0.042 0.000 1.186 57 N CA -0.059 52.969 53.050 -0.037 0.000 0.978 57 N CB 0.738 39.205 38.487 -0.033 0.000 1.184 57 N HN 0.164 nan 8.380 nan 0.000 0.487 58 E N -0.290 119.895 120.200 -0.025 0.000 2.110 58 E HA -0.153 4.195 4.350 -0.004 0.000 0.193 58 E C -0.380 176.201 176.600 -0.030 0.000 0.988 58 E CA 1.078 57.464 56.400 -0.023 0.000 0.804 58 E CB 0.159 29.850 29.700 -0.015 0.000 0.745 58 E HN 0.458 nan 8.360 nan 0.000 0.458 59 D N -0.730 119.651 120.400 -0.031 0.000 2.492 59 D HA 0.039 4.677 4.640 -0.004 0.000 0.248 59 D C 0.540 176.815 176.300 -0.042 0.000 1.101 59 D CA -0.248 53.732 54.000 -0.032 0.000 0.840 59 D CB 1.582 42.371 40.800 -0.018 0.000 1.209 59 D HN -0.076 nan 8.370 nan 0.000 0.524 60 T N 0.649 115.170 114.554 -0.054 0.000 3.067 60 T HA 0.253 4.600 4.350 -0.004 0.000 0.261 60 T C 1.537 176.215 174.700 -0.038 0.000 1.110 60 T CA 0.729 62.787 62.100 -0.069 0.000 1.113 60 T CB 0.007 68.826 68.868 -0.083 0.000 0.917 60 T HN 0.715 nan 8.240 nan 0.000 0.499 61 G N 0.207 108.998 108.800 -0.015 0.000 2.195 61 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.246 61 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.246 61 G C 0.224 175.140 174.900 0.027 0.000 0.984 61 G CA 0.361 45.468 45.100 0.012 0.000 0.633 61 G HN 1.104 nan 8.290 nan 0.000 0.525 62 T N -0.994 113.571 114.554 0.019 0.000 2.956 62 T HA 0.516 4.864 4.350 -0.004 0.000 0.312 62 T C 0.263 174.958 174.700 -0.007 0.000 1.151 62 T CA 0.381 62.507 62.100 0.043 0.000 1.024 62 T CB 1.319 70.257 68.868 0.116 0.000 1.140 62 T HN -0.106 nan 8.240 nan 0.000 0.473 63 D N 2.072 122.420 120.400 -0.088 0.000 2.310 63 D HA -0.009 4.628 4.640 -0.004 0.000 0.212 63 D C 0.863 176.987 176.300 -0.294 0.000 0.965 63 D CA 1.237 55.098 54.000 -0.231 0.000 0.879 63 D CB 0.104 40.686 40.800 -0.364 0.000 0.921 63 D HN 0.637 nan 8.370 nan 0.000 0.510 64 Y N -0.068 120.243 120.300 0.018 0.000 2.511 64 Y HA 0.247 4.794 4.550 -0.004 0.000 0.279 64 Y C 0.858 176.807 175.900 0.081 0.000 1.157 64 Y CA 0.156 58.282 58.100 0.044 0.000 1.300 64 Y CB 0.364 38.845 38.460 0.036 0.000 1.052 64 Y HN -0.154 nan 8.280 nan 0.000 0.529 65 I N 0.621 121.280 120.570 0.149 0.000 2.447 65 I HA 0.217 4.385 4.170 -0.004 0.000 0.287 65 I C -0.291 175.833 176.117 0.012 0.000 1.023 65 I CA -0.866 60.503 61.300 0.114 0.000 1.083 65 I CB 1.793 39.845 38.000 0.087 0.000 1.245 65 I HN -0.100 nan 8.210 nan 0.000 0.434 66 T N 3.731 118.284 114.554 -0.002 0.000 2.875 66 T HA 0.526 4.873 4.350 -0.004 0.000 0.284 66 T C -2.570 172.060 174.700 -0.116 0.000 0.995 66 T CA -2.118 59.953 62.100 -0.048 0.000 1.060 66 T CB 1.410 70.259 68.868 -0.032 0.000 0.967 66 T HN 0.214 nan 8.240 nan 0.000 0.476 67 P HA 0.096 nan 4.420 nan 0.000 0.271 67 P C -0.202 177.080 177.300 -0.029 0.000 1.216 67 P CA -0.522 62.501 63.100 -0.129 0.000 0.776 67 P CB 0.411 32.071 31.700 -0.067 0.000 0.881 68 W N 2.202 123.436 121.300 -0.111 0.000 2.193 68 W HA 0.095 4.752 4.660 -0.004 0.000 0.338 68 W C 0.751 177.201 176.519 -0.115 0.000 1.310 68 W CA 0.415 57.678 57.345 -0.136 0.000 1.243 68 W CB -0.485 28.860 29.460 -0.192 0.000 1.165 68 W HN 0.341 nan 8.180 nan 0.000 0.566 69 Q N 2.334 122.212 119.800 0.130 0.000 2.274 69 Q HA 0.393 4.731 4.340 -0.004 0.000 0.260 69 Q C -0.102 175.894 176.000 -0.007 0.000 0.974 69 Q CA -1.130 54.695 55.803 0.037 0.000 0.876 69 Q CB 1.817 30.565 28.738 0.017 0.000 1.297 69 Q HN 0.352 nan 8.270 nan 0.000 0.446 70 L N 1.431 122.644 121.223 -0.018 0.000 2.525 70 L HA -0.062 4.275 4.340 -0.004 0.000 0.278 70 L C 0.768 177.613 176.870 -0.042 0.000 1.218 70 L CA 0.468 55.284 54.840 -0.040 0.000 0.878 70 L CB 0.071 42.110 42.059 -0.033 0.000 1.127 70 L HN 0.830 nan 8.230 nan 0.000 0.492 71 S N 0.465 116.133 115.700 -0.053 0.000 3.127 71 S HA -0.225 4.242 4.470 -0.004 0.000 0.281 71 S C 0.141 174.714 174.600 -0.046 0.000 1.293 71 S CA 0.969 59.144 58.200 -0.043 0.000 1.156 71 S CB -1.155 62.028 63.200 -0.028 0.000 1.389 71 S HN 0.781 nan 8.310 nan 0.000 0.672 72 Q N -0.030 119.733 119.800 -0.063 0.000 2.257 72 Q HA 0.639 4.977 4.340 -0.004 0.000 0.262 72 Q C 0.130 176.058 176.000 -0.121 0.000 0.997 72 Q CA -0.642 55.120 55.803 -0.068 0.000 0.873 72 Q CB 2.058 30.766 28.738 -0.050 0.000 1.312 72 Q HN 0.217 nan 8.270 nan 0.000 0.450 73 V N 2.427 122.276 119.914 -0.108 0.000 2.673 73 V HA 0.012 4.130 4.120 -0.004 0.000 0.303 73 V C -0.134 175.768 176.094 -0.319 0.000 1.046 73 V CA 0.187 62.399 62.300 -0.147 0.000 1.126 73 V CB 0.784 32.569 31.823 -0.065 0.000 0.934 73 V HN 0.515 nan 8.190 nan 0.000 0.487 74 V N 6.572 126.145 119.914 -0.568 0.000 3.083 74 V HA 0.467 4.584 4.120 -0.004 0.000 0.306 74 V C -0.034 175.468 176.094 -0.987 0.000 1.077 74 V CA -0.228 61.322 62.300 -1.250 0.000 1.073 74 V CB 1.662 32.312 31.823 -1.954 0.000 1.081 74 V HN 1.112 nan 8.190 nan 0.000 0.474 75 D N 0.292 120.176 120.400 -0.860 0.000 2.599 75 D HA 0.730 5.368 4.640 -0.004 0.000 0.252 75 D C -0.346 176.028 176.300 0.124 0.000 1.232 75 D CA -0.098 53.782 54.000 -0.201 0.000 0.819 75 D CB 2.103 42.985 40.800 0.136 0.000 1.401 75 D HN 0.893 nan 8.370 nan 0.000 0.429 76 G N -1.262 107.779 108.800 0.402 0.000 2.341 76 G HA2 0.547 4.505 3.960 -0.004 0.000 0.299 76 G HA3 0.547 4.505 3.960 -0.004 0.000 0.299 76 G C -0.467 174.605 174.900 0.287 0.000 1.274 76 G CA -0.345 44.948 45.100 0.322 0.000 0.853 76 G HN 0.659 nan 8.290 nan 0.000 0.493 77 G N -0.944 107.970 108.800 0.190 0.000 2.353 77 G HA2 0.603 4.561 3.960 -0.004 0.000 0.239 77 G HA3 0.603 4.561 3.960 -0.004 0.000 0.239 77 G C 0.390 175.404 174.900 0.190 0.000 1.295 77 G CA 0.991 46.231 45.100 0.233 0.000 0.884 77 G HN 1.568 nan 8.290 nan 0.000 0.537 78 G N 0.022 108.915 108.800 0.156 0.000 2.677 78 G HA2 0.589 4.547 3.960 -0.004 0.000 0.291 78 G HA3 0.589 4.547 3.960 -0.004 0.000 0.291 78 G C -1.576 173.059 174.900 -0.441 0.000 1.435 78 G CA -0.697 44.245 45.100 -0.264 0.000 0.826 78 G HN 0.939 nan 8.290 nan 0.000 0.491 79 I N -0.048 120.078 120.570 -0.741 0.000 2.686 79 I HA 0.834 5.001 4.170 -0.004 0.000 0.295 79 I C 0.057 175.813 176.117 -0.603 0.000 1.114 79 I CA -0.461 60.545 61.300 -0.491 0.000 1.038 79 I CB 2.193 40.171 38.000 -0.036 0.000 1.238 79 I HN 0.996 nan 8.210 nan 0.000 0.420 80 G N 6.211 114.898 108.800 -0.189 0.000 2.663 80 G HA2 0.532 4.489 3.960 -0.004 0.000 0.299 80 G HA3 0.532 4.489 3.960 -0.004 0.000 0.299 80 G C -2.203 172.879 174.900 0.304 0.000 1.372 80 G CA -0.620 44.548 45.100 0.113 0.000 0.781 80 G HN 0.677 nan 8.290 nan 0.000 0.491 81 I N 0.399 121.091 120.570 0.204 0.000 2.465 81 I HA 0.517 4.685 4.170 -0.004 0.000 0.291 81 I C -0.386 175.728 176.117 -0.005 0.000 1.014 81 I CA -1.254 60.038 61.300 -0.013 0.000 1.093 81 I CB 1.445 39.353 38.000 -0.152 0.000 1.267 81 I HN 0.376 nan 8.210 nan 0.000 0.431 82 I N 7.421 127.950 120.570 -0.068 0.000 2.598 82 I HA 0.033 4.201 4.170 -0.004 0.000 0.284 82 I C 0.908 176.995 176.117 -0.050 0.000 1.140 82 I CA 0.535 61.814 61.300 -0.035 0.000 1.420 82 I CB 0.729 38.700 38.000 -0.048 0.000 1.387 82 I HN 0.715 nan 8.210 nan 0.000 0.553 83 E N 4.002 124.191 120.200 -0.018 0.000 2.290 83 E HA 0.094 4.442 4.350 -0.004 0.000 0.197 83 E C 0.236 176.827 176.600 -0.014 0.000 0.948 83 E CA 0.288 56.678 56.400 -0.017 0.000 0.895 83 E CB 0.729 30.429 29.700 0.001 0.000 0.865 83 E HN 0.612 nan 8.360 nan 0.000 0.486 84 E N 0.272 120.467 120.200 -0.009 0.000 2.352 84 E HA 0.312 4.659 4.350 -0.004 0.000 0.280 84 E C -1.785 174.815 176.600 0.001 0.000 0.930 84 E CA -0.411 55.986 56.400 -0.004 0.000 0.765 84 E CB 2.182 31.881 29.700 -0.000 0.000 1.219 84 E HN -0.048 nan 8.360 nan 0.000 0.434 85 S N 2.689 118.393 115.700 0.008 0.000 2.571 85 S HA 0.441 4.908 4.470 -0.004 0.000 0.284 85 S C -0.783 173.836 174.600 0.032 0.000 1.128 85 S CA -0.604 57.612 58.200 0.026 0.000 0.970 85 S CB 1.052 64.273 63.200 0.034 0.000 1.039 85 S HN 0.498 nan 8.310 nan 0.000 0.485 86 K N 2.764 123.191 120.400 0.046 0.000 2.726 86 K HA 0.181 4.499 4.320 -0.004 0.000 0.209 86 K C -0.386 176.249 176.600 0.059 0.000 1.082 86 K CA -0.398 55.910 56.287 0.036 0.000 1.081 86 K CB 0.274 32.786 32.500 0.019 0.000 0.830 86 K HN 0.601 nan 8.250 nan 0.000 0.470 87 H N 0.827 119.891 119.070 -0.009 0.000 2.469 87 H HA 0.075 4.630 4.556 -0.001 0.000 0.342 87 H C 0.907 176.233 175.328 -0.004 0.000 1.115 87 H CA 0.079 56.123 56.048 -0.007 0.000 1.204 87 H CB 1.787 31.545 29.762 -0.007 0.000 1.492 87 H HN 0.176 nan 8.280 nan 0.000 0.499 88 T N 0.608 115.032 114.554 -0.216 0.000 2.915 88 T HA -0.090 4.257 4.350 -0.004 0.000 0.269 88 T C 0.871 175.608 174.700 0.060 0.000 1.071 88 T CA 1.267 63.325 62.100 -0.070 0.000 1.132 88 T CB -0.060 68.733 68.868 -0.126 0.000 0.878 88 T HN 0.636 nan 8.240 nan 0.000 0.479 89 N N 0.249 119.092 118.700 0.239 0.000 2.280 89 N HA 0.367 5.104 4.740 -0.004 0.000 0.192 89 N C -0.533 175.074 175.510 0.162 0.000 1.109 89 N CA -0.144 53.032 53.050 0.211 0.000 0.855 89 N CB 0.291 38.922 38.487 0.239 0.000 0.974 89 N HN 0.352 nan 8.380 nan 0.000 0.482 90 L N 0.353 121.682 121.223 0.176 0.000 2.381 90 L HA 0.544 4.882 4.340 -0.004 0.000 0.268 90 L C -0.372 176.527 176.870 0.049 0.000 0.997 90 L CA -0.753 54.127 54.840 0.066 0.000 0.818 90 L CB 2.171 44.231 42.059 0.001 0.000 1.310 90 L HN -0.010 nan 8.230 nan 0.000 0.416 91 T N -1.950 112.611 114.554 0.012 0.000 2.883 91 T HA 0.326 4.673 4.350 -0.004 0.000 0.301 91 T C -0.675 174.006 174.700 -0.033 0.000 1.158 91 T CA -1.040 61.059 62.100 -0.002 0.000 1.007 91 T CB 1.914 70.782 68.868 0.000 0.000 1.186 91 T HN 0.514 nan 8.240 nan 0.000 0.499 92 K N 0.307 120.686 120.400 -0.035 0.000 2.504 92 K HA 0.283 4.601 4.320 -0.004 0.000 0.278 92 K C 1.434 177.977 176.600 -0.096 0.000 1.025 92 K CA 1.670 57.922 56.287 -0.058 0.000 1.093 92 K CB -0.717 31.759 32.500 -0.040 0.000 0.873 92 K HN 1.253 nan 8.250 nan 0.000 0.483 93 G N 3.191 111.893 108.800 -0.162 0.000 2.213 93 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.236 93 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.236 93 G C -0.388 174.253 174.900 -0.432 0.000 0.991 93 G CA 0.091 45.029 45.100 -0.269 0.000 0.629 93 G HN 0.721 nan 8.290 nan 0.000 0.517 94 D N 0.551 120.786 120.400 -0.276 0.000 2.414 94 D HA 0.481 5.119 4.640 -0.004 0.000 0.242 94 D C 0.336 176.433 176.300 -0.339 0.000 1.129 94 D CA 0.274 54.140 54.000 -0.223 0.000 0.885 94 D CB 0.317 41.076 40.800 -0.068 0.000 1.198 94 D HN 0.110 nan 8.370 nan 0.000 0.437 95 F N 0.748 120.724 119.950 0.043 0.000 2.394 95 F HA 0.368 4.892 4.527 -0.003 0.000 0.340 95 F C 0.689 176.514 175.800 0.042 0.000 1.105 95 F CA -0.727 57.305 58.000 0.054 0.000 1.124 95 F CB 1.122 40.156 39.000 0.056 0.000 1.145 95 F HN 0.001 nan 8.300 nan 0.000 0.505 96 V N -0.767 119.308 119.914 0.268 0.000 3.078 96 V HA 0.934 5.051 4.120 -0.004 0.000 0.311 96 V C -0.567 175.728 176.094 0.336 0.000 1.138 96 V CA -0.862 61.574 62.300 0.227 0.000 1.007 96 V CB 1.543 33.488 31.823 0.204 0.000 1.045 96 V HN 0.813 nan 8.190 nan 0.000 0.432 97 T N -0.828 113.896 114.554 0.283 0.000 2.916 97 T HA 0.864 5.212 4.350 -0.004 0.000 0.292 97 T C -0.382 174.572 174.700 0.424 0.000 1.064 97 T CA -0.340 61.966 62.100 0.343 0.000 1.011 97 T CB 1.742 70.684 68.868 0.124 0.000 1.152 97 T HN 1.665 nan 8.240 nan 0.000 0.510 98 S N -0.278 115.746 115.700 0.540 0.000 2.537 98 S HA 0.511 4.978 4.470 -0.004 0.000 0.270 98 S C -0.614 174.237 174.600 0.419 0.000 1.142 98 S CA -0.710 57.746 58.200 0.427 0.000 0.870 98 S CB 1.385 64.814 63.200 0.381 0.000 1.112 98 S HN 0.694 nan 8.310 nan 0.000 0.466 99 F N 2.731 122.718 119.950 0.062 0.000 2.661 99 F HA 0.371 4.896 4.527 -0.004 0.000 0.298 99 F C -0.103 175.562 175.800 -0.225 0.000 1.137 99 F CA 0.555 58.458 58.000 -0.161 0.000 1.454 99 F CB 0.143 38.870 39.000 -0.455 0.000 1.103 99 F HN 0.651 nan 8.300 nan 0.000 0.577 100 Y N -0.896 119.594 120.300 0.317 0.000 2.557 100 Y HA 0.159 4.706 4.550 -0.004 0.000 0.352 100 Y C -0.197 175.839 175.900 0.228 0.000 0.918 100 Y CA -1.380 56.846 58.100 0.211 0.000 1.232 100 Y CB -0.643 37.918 38.460 0.169 0.000 1.235 100 Y HN -0.009 nan 8.280 nan 0.000 0.596 101 W N 4.799 126.244 121.300 0.242 0.000 2.345 101 W HA 0.302 4.960 4.660 -0.003 0.000 0.308 101 W C -2.786 173.884 176.519 0.252 0.000 1.273 101 W CA -2.544 54.934 57.345 0.221 0.000 1.243 101 W CB 1.361 30.942 29.460 0.203 0.000 1.260 101 W HN 0.195 nan 8.180 nan 0.000 0.509 102 P HA -0.096 nan 4.420 nan 0.000 0.271 102 P C -0.544 177.070 177.300 0.524 0.000 1.216 102 P CA 0.375 63.641 63.100 0.277 0.000 0.776 102 P CB 0.297 32.056 31.700 0.098 0.000 0.881 103 W N 4.101 125.453 121.300 0.088 0.000 2.110 103 W HA 0.341 4.999 4.660 -0.004 0.000 0.450 103 W C 0.519 177.059 176.519 0.035 0.000 0.893 103 W CA 0.457 57.826 57.345 0.041 0.000 1.688 103 W CB -0.960 28.448 29.460 -0.086 0.000 1.779 103 W HN 0.355 nan 8.180 nan 0.000 0.300 104 Q N 0.180 120.148 119.800 0.280 0.000 2.386 104 Q HA 0.130 4.468 4.340 -0.004 0.000 0.274 104 Q C 1.057 177.158 176.000 0.169 0.000 1.011 104 Q CA -0.105 55.803 55.803 0.175 0.000 0.867 104 Q CB 1.636 30.462 28.738 0.145 0.000 1.409 104 Q HN 0.207 nan 8.270 nan 0.000 0.395 105 T N -0.029 114.585 114.554 0.100 0.000 2.821 105 T HA 0.124 4.472 4.350 -0.004 0.000 0.267 105 T C 0.190 174.957 174.700 0.111 0.000 1.046 105 T CA 0.855 63.001 62.100 0.076 0.000 1.139 105 T CB 0.090 68.976 68.868 0.030 0.000 0.871 105 T HN 0.405 nan 8.240 nan 0.000 0.454 106 K N 0.976 121.440 120.400 0.108 0.000 2.422 106 K HA 0.654 4.972 4.320 -0.004 0.000 0.251 106 K C -1.354 175.301 176.600 0.091 0.000 0.933 106 K CA -1.000 55.353 56.287 0.109 0.000 0.798 106 K CB 3.156 35.698 32.500 0.070 0.000 1.238 106 K HN 0.193 nan 8.250 nan 0.000 0.428 107 V N -0.701 119.255 119.914 0.070 0.000 3.007 107 V HA 0.636 4.754 4.120 -0.004 0.000 0.311 107 V C -0.785 175.280 176.094 -0.048 0.000 1.120 107 V CA -1.048 61.250 62.300 -0.004 0.000 0.980 107 V CB 1.782 33.555 31.823 -0.084 0.000 1.033 107 V HN 0.686 nan 8.190 nan 0.000 0.429 108 I N 3.698 124.233 120.570 -0.058 0.000 2.362 108 I HA 0.601 4.768 4.170 -0.004 0.000 0.289 108 I C -0.651 175.407 176.117 -0.097 0.000 0.994 108 I CA -0.318 60.946 61.300 -0.061 0.000 1.158 108 I CB 1.469 39.453 38.000 -0.028 0.000 1.315 108 I HN 0.475 nan 8.210 nan 0.000 0.451 109 L N 4.487 125.637 121.223 -0.122 0.000 2.350 109 L HA 0.469 4.806 4.340 -0.004 0.000 0.260 109 L C -0.499 176.317 176.870 -0.091 0.000 1.015 109 L CA -1.005 53.749 54.840 -0.143 0.000 0.821 109 L CB 2.068 43.971 42.059 -0.260 0.000 1.370 109 L HN 0.432 nan 8.230 nan 0.000 0.416 110 D N 0.913 121.272 120.400 -0.068 0.000 2.401 110 D HA 0.083 4.721 4.640 -0.004 0.000 0.254 110 D C 1.122 177.380 176.300 -0.071 0.000 1.192 110 D CA 0.379 54.362 54.000 -0.029 0.000 0.885 110 D CB 1.953 42.748 40.800 -0.007 0.000 1.147 110 D HN 0.653 nan 8.370 nan 0.000 0.478 111 G N 4.182 112.930 108.800 -0.085 0.000 2.462 111 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.220 111 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.220 111 G C 1.360 175.989 174.900 -0.451 0.000 1.121 111 G CA 0.128 45.000 45.100 -0.379 0.000 0.758 111 G HN 0.515 nan 8.290 nan 0.000 0.559 112 N N 0.931 119.551 118.700 -0.134 0.000 2.453 112 N HA -0.098 4.639 4.740 -0.004 0.000 0.183 112 N C 2.364 177.870 175.510 -0.007 0.000 1.041 112 N CA 1.317 54.371 53.050 0.007 0.000 0.900 112 N CB -0.085 38.474 38.487 0.120 0.000 0.961 112 N HN 0.484 nan 8.380 nan 0.000 0.443 113 S N -0.591 115.098 115.700 -0.019 0.000 2.593 113 S HA 0.175 4.642 4.470 -0.004 0.000 0.217 113 S C 0.686 175.310 174.600 0.041 0.000 0.966 113 S CA -0.256 57.962 58.200 0.031 0.000 0.914 113 S CB -0.011 63.211 63.200 0.038 0.000 0.776 113 S HN 0.066 nan 8.310 nan 0.000 0.523 114 L N 1.348 122.562 121.223 -0.016 0.000 2.334 114 L HA 0.612 4.950 4.340 -0.004 0.000 0.272 114 L C -0.176 176.707 176.870 0.021 0.000 1.020 114 L CA -0.768 54.081 54.840 0.015 0.000 0.812 114 L CB 1.407 43.446 42.059 -0.035 0.000 1.264 114 L HN 0.078 nan 8.230 nan 0.000 0.439 115 E N 2.000 122.235 120.200 0.059 0.000 2.158 115 E HA 0.228 4.575 4.350 -0.004 0.000 0.271 115 E C -0.948 175.664 176.600 0.021 0.000 0.911 115 E CA -0.631 55.789 56.400 0.034 0.000 0.767 115 E CB 2.329 32.051 29.700 0.037 0.000 1.120 115 E HN 0.323 nan 8.360 nan 0.000 0.405 116 K N 2.179 122.585 120.400 0.010 0.000 2.298 116 K HA 0.247 4.565 4.320 -0.004 0.000 0.280 116 K C -0.141 176.442 176.600 -0.029 0.000 1.032 116 K CA -0.375 55.921 56.287 0.015 0.000 0.958 116 K CB 0.595 33.111 32.500 0.025 0.000 0.978 116 K HN 0.326 nan 8.250 nan 0.000 0.472 117 V N 0.208 120.087 119.914 -0.059 0.000 2.864 117 V HA 0.423 4.540 4.120 -0.004 0.000 0.314 117 V C -0.843 175.246 176.094 -0.008 0.000 1.073 117 V CA -1.061 61.107 62.300 -0.220 0.000 0.956 117 V CB 1.774 33.121 31.823 -0.792 0.000 1.023 117 V HN 0.801 nan 8.190 nan 0.000 0.435 118 D N 3.591 124.037 120.400 0.077 0.000 2.412 118 D HA 0.502 5.140 4.640 -0.004 0.000 0.224 118 D C -1.597 174.903 176.300 0.333 0.000 1.093 118 D CA -2.309 51.812 54.000 0.202 0.000 0.850 118 D CB 2.100 43.001 40.800 0.169 0.000 1.046 118 D HN 0.380 nan 8.370 nan 0.000 0.507 119 P HA -0.146 nan 4.420 nan 0.000 0.222 119 P C 1.335 178.700 177.300 0.110 0.000 1.147 119 P CA 1.158 64.350 63.100 0.153 0.000 0.790 119 P CB 0.075 31.736 31.700 -0.064 0.000 0.780 120 Q N 0.505 120.383 119.800 0.131 0.000 2.181 120 Q HA -0.132 4.205 4.340 -0.004 0.000 0.205 120 Q C 2.264 178.338 176.000 0.125 0.000 0.980 120 Q CA 1.532 57.400 55.803 0.110 0.000 0.862 120 Q CB -1.820 26.978 28.738 0.100 0.000 0.905 120 Q HN 0.302 nan 8.270 nan 0.000 0.429 121 L N 0.417 121.736 121.223 0.158 0.000 2.265 121 L HA -0.075 4.262 4.340 -0.004 0.000 0.215 121 L C 1.977 178.889 176.870 0.070 0.000 1.117 121 L CA 1.418 56.344 54.840 0.143 0.000 0.782 121 L CB 0.033 42.231 42.059 0.232 0.000 0.914 121 L HN 0.532 nan 8.230 nan 0.000 0.441 122 V N -5.951 113.934 119.914 -0.048 0.000 3.176 122 V HA 0.257 4.375 4.120 -0.004 0.000 0.332 122 V C 0.063 176.265 176.094 0.180 0.000 1.414 122 V CA -0.440 61.795 62.300 -0.108 0.000 1.133 122 V CB 0.052 31.514 31.823 -0.601 0.000 1.088 122 V HN 0.246 nan 8.190 nan 0.000 0.473 123 D N 1.667 122.207 120.400 0.234 0.000 2.751 123 D HA -0.175 4.463 4.640 -0.004 0.000 0.233 123 D C 1.563 177.919 176.300 0.093 0.000 1.149 123 D CA 1.883 56.020 54.000 0.229 0.000 0.682 123 D CB -1.434 39.602 40.800 0.393 0.000 1.068 123 D HN 1.308 nan 8.370 nan 0.000 0.429 124 G N -0.419 108.362 108.800 -0.032 0.000 2.212 124 G HA2 -0.376 3.582 3.960 -0.004 0.000 0.266 124 G HA3 -0.376 3.582 3.960 -0.004 0.000 0.266 124 G C 0.242 174.962 174.900 -0.301 0.000 0.978 124 G CA 0.414 45.413 45.100 -0.169 0.000 0.632 124 G HN 0.653 nan 8.290 nan 0.000 0.537 125 H N 1.064 119.922 119.070 -0.354 0.000 3.198 125 H HA 0.318 4.872 4.556 -0.004 0.000 0.255 125 H C 1.973 176.884 175.328 -0.696 0.000 1.729 125 H CA 0.250 55.910 56.048 -0.647 0.000 1.495 125 H CB -0.062 28.947 29.762 -1.255 0.000 1.807 125 H HN 0.295 nan 8.280 nan 0.000 0.554 126 L N 1.395 122.394 121.223 -0.373 0.000 2.127 126 L HA -0.230 4.108 4.340 -0.004 0.000 0.211 126 L C 2.552 179.244 176.870 -0.296 0.000 1.089 126 L CA 1.419 56.123 54.840 -0.227 0.000 0.757 126 L CB -0.374 41.646 42.059 -0.065 0.000 0.899 126 L HN 0.473 nan 8.230 nan 0.000 0.434 127 S N -1.301 113.989 115.700 -0.684 0.000 2.469 127 S HA -0.184 4.284 4.470 -0.004 0.000 0.238 127 S C 1.862 176.330 174.600 -0.220 0.000 0.998 127 S CA 0.618 58.404 58.200 -0.690 0.000 0.957 127 S CB -0.552 62.018 63.200 -1.051 0.000 0.764 127 S HN 0.350 nan 8.310 nan 0.000 0.514 128 Y N 0.807 120.882 120.300 -0.376 0.000 2.421 128 Y HA 0.164 4.711 4.550 -0.004 0.000 0.292 128 Y C 1.599 177.323 175.900 -0.293 0.000 1.136 128 Y CA -0.781 57.085 58.100 -0.389 0.000 1.255 128 Y CB -1.201 36.917 38.460 -0.570 0.000 0.991 128 Y HN 0.282 nan 8.280 nan 0.000 0.552 129 F N -0.680 119.264 119.950 -0.010 0.000 2.641 129 F HA -0.074 4.452 4.527 -0.003 0.000 0.298 129 F C 1.637 177.432 175.800 -0.008 0.000 1.146 129 F CA 0.775 58.767 58.000 -0.014 0.000 1.464 129 F CB -0.553 38.439 39.000 -0.014 0.000 1.101 129 F HN -0.001 nan 8.300 nan 0.000 0.585 130 L N -1.973 119.330 121.223 0.133 0.000 2.640 130 L HA 0.334 4.672 4.340 -0.004 0.000 0.230 130 L C 1.583 178.494 176.870 0.068 0.000 1.123 130 L CA 0.304 55.203 54.840 0.099 0.000 0.900 130 L CB -0.218 41.879 42.059 0.063 0.000 1.146 130 L HN 0.158 nan 8.230 nan 0.000 0.484 131 G N -0.873 107.945 108.800 0.031 0.000 3.190 131 G HA2 0.324 4.281 3.960 -0.004 0.000 0.191 131 G HA3 0.324 4.281 3.960 -0.004 0.000 0.191 131 G C 0.995 175.864 174.900 -0.051 0.000 1.523 131 G CA 0.529 45.622 45.100 -0.012 0.000 0.842 131 G HN -0.035 nan 8.290 nan 0.000 0.782 132 A N -0.282 122.451 122.820 -0.145 0.000 2.015 132 A HA 0.255 4.572 4.320 -0.004 0.000 0.219 132 A C 1.539 179.053 177.584 -0.115 0.000 1.163 132 A CA 0.921 52.863 52.037 -0.158 0.000 0.646 132 A CB -0.448 18.380 19.000 -0.287 0.000 0.806 132 A HN 0.349 nan 8.150 nan 0.000 0.448 133 I N -0.478 120.011 120.570 -0.136 0.000 3.376 133 I HA 0.395 4.563 4.170 -0.004 0.000 0.347 133 I C 0.764 176.923 176.117 0.070 0.000 1.453 133 I CA -0.038 61.224 61.300 -0.064 0.000 1.044 133 I CB 0.105 37.993 38.000 -0.186 0.000 1.668 133 I HN 0.282 nan 8.210 nan 0.000 0.490 134 G N 0.244 109.069 108.800 0.041 0.000 2.846 134 G HA2 0.293 4.251 3.960 -0.004 0.000 0.299 134 G HA3 0.293 4.251 3.960 -0.004 0.000 0.299 134 G C 0.379 175.259 174.900 -0.033 0.000 1.242 134 G CA -0.363 44.774 45.100 0.061 0.000 0.800 134 G HN -0.174 nan 8.290 nan 0.000 0.538 135 M N 0.303 119.880 119.600 -0.038 0.000 2.117 135 M HA 0.017 4.495 4.480 -0.004 0.000 0.262 135 M C -0.427 175.854 176.300 -0.031 0.000 1.065 135 M CA 1.542 56.779 55.300 -0.105 0.000 1.114 135 M CB -1.988 30.574 32.600 -0.063 0.000 1.361 135 M HN 0.178 nan 8.290 nan 0.000 0.408 136 P HA -0.049 nan 4.420 nan 0.000 0.216 136 P C 1.590 178.914 177.300 0.040 0.000 1.153 136 P CA 1.715 64.850 63.100 0.059 0.000 0.848 136 P CB -0.385 31.351 31.700 0.061 0.000 0.787 137 G N -0.121 108.683 108.800 0.007 0.000 2.418 137 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.217 137 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.217 137 G C 1.528 176.449 174.900 0.035 0.000 1.158 137 G CA 0.531 45.639 45.100 0.012 0.000 0.771 137 G HN 0.212 nan 8.290 nan 0.000 0.545 138 L N 0.384 121.601 121.223 -0.009 0.000 2.046 138 L HA -0.095 4.243 4.340 -0.004 0.000 0.208 138 L C 3.224 180.146 176.870 0.086 0.000 1.077 138 L CA 1.570 56.397 54.840 -0.023 0.000 0.747 138 L CB -0.750 41.158 42.059 -0.251 0.000 0.896 138 L HN 0.188 nan 8.230 nan 0.000 0.432 139 T N -1.021 113.604 114.554 0.119 0.000 2.684 139 T HA -0.185 4.162 4.350 -0.004 0.000 0.267 139 T C 2.137 177.046 174.700 0.349 0.000 1.036 139 T CA 1.767 64.056 62.100 0.314 0.000 1.148 139 T CB -0.141 68.902 68.868 0.292 0.000 0.863 139 T HN 0.265 nan 8.240 nan 0.000 0.436 140 S N 1.102 116.941 115.700 0.231 0.000 2.368 140 S HA -0.021 4.447 4.470 -0.004 0.000 0.225 140 S C 1.923 176.588 174.600 0.108 0.000 1.030 140 S CA 0.711 58.999 58.200 0.147 0.000 0.999 140 S CB -0.441 62.683 63.200 -0.126 0.000 0.844 140 S HN 0.270 nan 8.310 nan 0.000 0.459 141 L N 1.887 123.171 121.223 0.103 0.000 2.027 141 L HA 0.112 4.450 4.340 -0.004 0.000 0.206 141 L C 1.888 178.790 176.870 0.055 0.000 1.074 141 L CA 1.615 56.524 54.840 0.115 0.000 0.745 141 L CB -0.661 41.492 42.059 0.156 0.000 0.898 141 L HN 0.278 nan 8.230 nan 0.000 0.433 142 I N -0.512 120.097 120.570 0.066 0.000 2.315 142 I HA -0.153 4.015 4.170 -0.004 0.000 0.248 142 I C 2.464 178.445 176.117 -0.227 0.000 1.117 142 I CA 1.087 62.386 61.300 -0.001 0.000 1.404 142 I CB -1.079 37.007 38.000 0.143 0.000 1.071 142 I HN 0.413 nan 8.210 nan 0.000 0.419 143 G N 1.396 109.970 108.800 -0.377 0.000 2.440 143 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.218 143 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.218 143 G C 1.700 176.282 174.900 -0.530 0.000 1.154 143 G CA 0.708 45.131 45.100 -1.128 0.000 0.767 143 G HN 0.305 nan 8.290 nan 0.000 0.552 144 I N 0.101 120.566 120.570 -0.176 0.000 2.252 144 I HA -0.161 4.006 4.170 -0.004 0.000 0.245 144 I C 3.046 179.073 176.117 -0.150 0.000 1.102 144 I CA 0.872 62.113 61.300 -0.097 0.000 1.385 144 I CB -0.171 37.824 38.000 -0.008 0.000 1.064 144 I HN 0.142 nan 8.210 nan 0.000 0.414 145 Q N 0.538 120.256 119.800 -0.138 0.000 2.050 145 Q HA -0.204 4.134 4.340 -0.004 0.000 0.202 145 Q C 2.066 177.930 176.000 -0.226 0.000 0.980 145 Q CA 1.397 57.117 55.803 -0.140 0.000 0.840 145 Q CB -0.194 28.492 28.738 -0.086 0.000 0.898 145 Q HN 0.527 nan 8.270 nan 0.000 0.424 146 E N -0.078 119.948 120.200 -0.289 0.000 2.190 146 E HA -0.020 4.327 4.350 -0.004 0.000 0.191 146 E C 1.408 177.846 176.600 -0.271 0.000 0.978 146 E CA 0.643 56.877 56.400 -0.276 0.000 0.839 146 E CB 0.324 29.811 29.700 -0.354 0.000 0.787 146 E HN 0.170 nan 8.360 nan 0.000 0.473 147 K N -0.757 119.461 120.400 -0.303 0.000 2.440 147 K HA 0.221 4.538 4.320 -0.004 0.000 0.207 147 K C 1.656 178.184 176.600 -0.121 0.000 1.112 147 K CA 0.520 56.703 56.287 -0.174 0.000 1.036 147 K CB 1.130 33.508 32.500 -0.203 0.000 0.935 147 K HN 0.078 nan 8.250 nan 0.000 0.564 148 G N 0.199 108.882 108.800 -0.194 0.000 2.539 148 G HA2 -0.137 3.821 3.960 -0.004 0.000 0.215 148 G HA3 -0.137 3.821 3.960 -0.004 0.000 0.215 148 G C -0.102 174.747 174.900 -0.085 0.000 1.141 148 G CA 0.056 45.099 45.100 -0.096 0.000 0.806 148 G HN 0.430 nan 8.290 nan 0.000 0.533 149 H N -0.545 118.357 119.070 -0.280 0.000 2.713 149 H HA -0.133 4.421 4.556 -0.004 0.000 0.311 149 H C 0.043 175.302 175.328 -0.114 0.000 1.175 149 H CA 0.485 56.380 56.048 -0.255 0.000 1.143 149 H CB -1.892 27.565 29.762 -0.508 0.000 1.434 149 H HN 0.377 nan 8.280 nan 0.000 0.418 150 I N 0.310 120.864 120.570 -0.026 0.000 2.440 150 I HA 0.277 4.445 4.170 -0.004 0.000 0.294 150 I C 0.662 176.780 176.117 0.002 0.000 0.995 150 I CA -0.153 61.146 61.300 -0.001 0.000 1.306 150 I CB 1.576 39.567 38.000 -0.014 0.000 1.407 150 I HN 0.107 nan 8.210 nan 0.000 0.501 151 T N 4.026 118.590 114.554 0.017 0.000 2.863 151 T HA 0.527 4.875 4.350 -0.004 0.000 0.285 151 T C -0.153 174.561 174.700 0.023 0.000 1.009 151 T CA -0.596 61.516 62.100 0.020 0.000 0.989 151 T CB 1.761 70.644 68.868 0.025 0.000 1.004 151 T HN 0.678 nan 8.240 nan 0.000 0.455 152 A N 1.477 124.314 122.820 0.028 0.000 2.484 152 A HA 0.574 4.892 4.320 -0.004 0.000 0.268 152 A C 1.461 179.060 177.584 0.025 0.000 1.114 152 A CA 0.618 52.673 52.037 0.030 0.000 0.780 152 A CB -1.003 18.019 19.000 0.036 0.000 1.061 152 A HN 1.509 nan 8.150 nan 0.000 0.505 153 G N 1.693 110.507 108.800 0.022 0.000 2.541 153 G HA2 -0.141 3.816 3.960 -0.004 0.000 0.201 153 G HA3 -0.141 3.816 3.960 -0.004 0.000 0.201 153 G C 0.702 175.613 174.900 0.019 0.000 1.026 153 G CA 0.348 45.460 45.100 0.019 0.000 0.687 153 G HN 1.960 nan 8.290 nan 0.000 0.492 154 S N 0.844 116.557 115.700 0.021 0.000 2.579 154 S HA 0.512 4.979 4.470 -0.004 0.000 0.275 154 S C 0.136 174.747 174.600 0.018 0.000 1.345 154 S CA 0.104 58.317 58.200 0.021 0.000 1.031 154 S CB 1.260 64.475 63.200 0.026 0.000 0.892 154 S HN 0.334 nan 8.310 nan 0.000 0.529 155 N N 1.724 120.433 118.700 0.015 0.000 2.914 155 N HA 0.210 4.947 4.740 -0.004 0.000 0.304 155 N C -0.814 174.701 175.510 0.009 0.000 1.727 155 N CA -0.219 52.839 53.050 0.013 0.000 0.986 155 N CB 0.677 39.171 38.487 0.012 0.000 1.297 155 N HN 0.585 nan 8.380 nan 0.000 0.490 156 K N 0.265 120.668 120.400 0.006 0.000 2.126 156 K HA 0.297 4.615 4.320 -0.004 0.000 0.257 156 K C 0.146 176.736 176.600 -0.017 0.000 1.007 156 K CA 0.022 56.310 56.287 0.002 0.000 0.928 156 K CB 0.959 33.465 32.500 0.010 0.000 1.013 156 K HN -0.044 nan 8.250 nan 0.000 0.473 157 T N 2.464 117.009 114.554 -0.016 0.000 2.758 157 T HA 0.299 4.647 4.350 -0.004 0.000 0.285 157 T C -0.467 174.214 174.700 -0.031 0.000 0.981 157 T CA -0.502 61.579 62.100 -0.032 0.000 0.965 157 T CB 0.583 69.439 68.868 -0.020 0.000 0.927 157 T HN 0.430 nan 8.240 nan 0.000 0.448 158 M N 4.372 123.929 119.600 -0.072 0.000 2.336 158 M HA 0.635 5.112 4.480 -0.004 0.000 0.342 158 M C -1.489 174.799 176.300 -0.021 0.000 1.128 158 M CA -0.657 54.616 55.300 -0.046 0.000 1.016 158 M CB 0.981 33.506 32.600 -0.125 0.000 1.665 158 M HN 0.299 nan 8.290 nan 0.000 0.445 159 V N 5.095 125.056 119.914 0.079 0.000 2.513 159 V HA 0.567 4.685 4.120 -0.004 0.000 0.299 159 V C -0.724 175.548 176.094 0.298 0.000 1.035 159 V CA -0.705 61.674 62.300 0.131 0.000 0.889 159 V CB 1.948 33.795 31.823 0.040 0.000 0.988 159 V HN 0.701 nan 8.190 nan 0.000 0.440 160 V N 3.806 123.884 119.914 0.274 0.000 2.487 160 V HA 0.530 4.648 4.120 -0.004 0.000 0.298 160 V C 0.217 176.504 176.094 0.321 0.000 1.028 160 V CA -0.471 62.017 62.300 0.312 0.000 0.860 160 V CB 1.920 33.873 31.823 0.217 0.000 0.991 160 V HN 1.003 nan 8.190 nan 0.000 0.427 161 S N 2.616 118.534 115.700 0.365 0.000 2.693 161 S HA 0.678 5.146 4.470 -0.004 0.000 0.276 161 S C 1.041 175.739 174.600 0.164 0.000 1.192 161 S CA 0.085 58.438 58.200 0.255 0.000 0.994 161 S CB 1.405 64.776 63.200 0.285 0.000 1.012 161 S HN 2.253 nan 8.310 nan 0.000 0.550 162 G N 0.025 108.889 108.800 0.107 0.000 2.341 162 G HA2 -0.125 3.832 3.960 -0.004 0.000 0.292 162 G HA3 -0.125 3.832 3.960 -0.004 0.000 0.292 162 G C 0.841 175.779 174.900 0.063 0.000 1.021 162 G CA 0.359 45.509 45.100 0.083 0.000 0.905 162 G HN 1.509 nan 8.290 nan 0.000 0.508 163 A N -0.774 122.075 122.820 0.048 0.000 2.067 163 A HA 0.437 4.755 4.320 -0.004 0.000 0.219 163 A C 2.446 179.959 177.584 -0.120 0.000 1.158 163 A CA 1.939 53.974 52.037 -0.005 0.000 0.661 163 A CB -0.118 18.851 19.000 -0.050 0.000 0.801 163 A HN 1.807 nan 8.150 nan 0.000 0.452 164 A N -0.674 122.080 122.820 -0.109 0.000 2.423 164 A HA 0.538 4.856 4.320 -0.004 0.000 0.246 164 A C 1.176 178.724 177.584 -0.059 0.000 1.278 164 A CA 0.518 52.481 52.037 -0.122 0.000 0.903 164 A CB -0.596 18.328 19.000 -0.127 0.000 0.997 164 A HN 0.600 nan 8.150 nan 0.000 0.510 165 G N -2.106 106.679 108.800 -0.025 0.000 2.532 165 G HA2 0.459 4.416 3.960 -0.004 0.000 0.291 165 G HA3 0.459 4.416 3.960 -0.004 0.000 0.291 165 G C 1.160 176.055 174.900 -0.008 0.000 1.349 165 G CA 0.133 45.232 45.100 -0.002 0.000 1.038 165 G HN 0.442 nan 8.290 nan 0.000 0.518 166 A N -1.145 121.683 122.820 0.012 0.000 1.851 166 A HA -0.112 4.206 4.320 -0.004 0.000 0.216 166 A C 2.549 180.128 177.584 -0.009 0.000 1.195 166 A CA 2.235 54.273 52.037 0.003 0.000 0.622 166 A CB -1.112 17.909 19.000 0.036 0.000 0.831 166 A HN 0.601 nan 8.150 nan 0.000 0.444 167 C N -1.139 118.177 119.300 0.028 0.000 2.453 167 C HA 0.064 4.521 4.460 -0.004 0.000 0.277 167 C C 3.041 177.943 174.990 -0.147 0.000 1.262 167 C CA 0.587 59.607 59.018 0.002 0.000 1.718 167 C CB -1.656 26.178 27.740 0.157 0.000 2.031 167 C HN 0.718 nan 8.230 nan 0.000 0.480 168 G N 0.891 109.643 108.800 -0.081 0.000 2.422 168 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.218 168 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.218 168 G C 1.782 176.651 174.900 -0.051 0.000 1.146 168 G CA 1.447 46.478 45.100 -0.116 0.000 0.769 168 G HN 0.650 nan 8.290 nan 0.000 0.547 169 S N 0.108 115.790 115.700 -0.031 0.000 2.402 169 S HA -0.050 4.418 4.470 -0.004 0.000 0.229 169 S C 2.239 176.834 174.600 -0.007 0.000 1.021 169 S CA 1.344 59.555 58.200 0.019 0.000 0.974 169 S CB -0.278 62.898 63.200 -0.041 0.000 0.800 169 S HN 0.102 nan 8.310 nan 0.000 0.484 170 V N 2.331 122.183 119.914 -0.104 0.000 2.407 170 V HA 0.035 4.153 4.120 -0.004 0.000 0.245 170 V C 3.151 179.078 176.094 -0.279 0.000 1.041 170 V CA 1.325 63.535 62.300 -0.151 0.000 1.040 170 V CB -1.441 30.321 31.823 -0.103 0.000 0.671 170 V HN 0.635 nan 8.190 nan 0.000 0.455 171 A N 0.841 123.417 122.820 -0.408 0.000 1.892 171 A HA -0.173 4.145 4.320 -0.004 0.000 0.218 171 A C 2.401 179.666 177.584 -0.531 0.000 1.188 171 A CA 2.225 53.891 52.037 -0.619 0.000 0.631 171 A CB -1.306 16.878 19.000 -1.360 0.000 0.822 171 A HN 0.535 nan 8.150 nan 0.000 0.447 172 G N -1.247 107.266 108.800 -0.479 0.000 2.408 172 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.217 172 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.217 172 G C 1.608 175.970 174.900 -0.897 0.000 1.150 172 G CA 0.939 45.525 45.100 -0.857 0.000 0.776 172 G HN 0.659 nan 8.290 nan 0.000 0.542 173 Q N -0.260 119.131 119.800 -0.681 0.000 2.079 173 Q HA 0.058 4.396 4.340 -0.004 0.000 0.200 173 Q C 2.599 177.735 176.000 -1.440 0.000 0.974 173 Q CA 0.831 56.105 55.803 -0.882 0.000 0.840 173 Q CB -0.162 28.166 28.738 -0.683 0.000 0.898 173 Q HN 0.495 nan 8.270 nan 0.000 0.430 174 I N 0.607 120.544 120.570 -1.054 0.000 2.286 174 I HA -0.207 3.960 4.170 -0.004 0.000 0.248 174 I C 2.328 178.127 176.117 -0.531 0.000 1.115 174 I CA 1.071 61.883 61.300 -0.814 0.000 1.392 174 I CB -0.661 37.158 38.000 -0.301 0.000 1.065 174 I HN 0.298 nan 8.210 nan 0.000 0.418 175 G N -0.156 108.347 108.800 -0.496 0.000 2.469 175 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.219 175 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.219 175 G C 1.416 176.113 174.900 -0.338 0.000 1.150 175 G CA 1.037 45.910 45.100 -0.377 0.000 0.763 175 G HN 0.438 nan 8.290 nan 0.000 0.561 176 H N -0.864 117.952 119.070 -0.424 0.000 2.357 176 H HA -0.007 4.546 4.556 -0.004 0.000 0.301 176 H C 2.480 177.720 175.328 -0.146 0.000 1.082 176 H CA 1.107 56.978 56.048 -0.296 0.000 1.342 176 H CB -0.057 29.509 29.762 -0.327 0.000 1.389 176 H HN 0.323 nan 8.280 nan 0.000 0.511 177 F N 0.279 120.114 119.950 -0.191 0.000 2.161 177 F HA -0.151 4.373 4.527 -0.004 0.000 0.300 177 F C 1.821 177.549 175.800 -0.119 0.000 1.089 177 F CA 1.075 58.908 58.000 -0.278 0.000 1.282 177 F CB -0.672 37.916 39.000 -0.686 0.000 1.010 177 F HN 0.142 nan 8.300 nan 0.000 0.485 178 L N -1.225 120.046 121.223 0.080 0.000 2.700 178 L HA 0.359 4.697 4.340 -0.004 0.000 0.234 178 L C 1.445 178.340 176.870 0.043 0.000 1.156 178 L CA 0.626 55.517 54.840 0.086 0.000 0.946 178 L CB -0.257 41.850 42.059 0.080 0.000 1.216 178 L HN 0.385 nan 8.230 nan 0.000 0.493 179 G N -1.183 107.637 108.800 0.034 0.000 2.205 179 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.180 179 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.180 179 G C 0.240 175.149 174.900 0.015 0.000 1.004 179 G CA -0.444 44.674 45.100 0.030 0.000 0.670 179 G HN 0.237 nan 8.290 nan 0.000 0.496 180 C N 2.427 121.715 119.300 -0.020 0.000 2.653 180 C HA 0.491 4.949 4.460 -0.004 0.000 0.421 180 C C 2.315 177.323 174.990 0.031 0.000 1.334 180 C CA 0.642 59.633 59.018 -0.045 0.000 1.885 180 C CB 0.829 28.468 27.740 -0.169 0.000 2.645 180 C HN 0.811 nan 8.230 nan 0.000 0.601 181 S N 2.034 117.751 115.700 0.028 0.000 2.446 181 S HA 0.033 4.500 4.470 -0.004 0.000 0.225 181 S C 0.620 175.281 174.600 0.103 0.000 1.016 181 S CA 0.394 58.636 58.200 0.069 0.000 0.943 181 S CB 0.193 63.413 63.200 0.034 0.000 0.786 181 S HN 0.818 nan 8.310 nan 0.000 0.508 182 R N 0.267 120.774 120.500 0.013 0.000 2.574 182 R HA 0.649 4.987 4.340 -0.004 0.000 0.288 182 R C -2.230 173.957 176.300 -0.189 0.000 1.004 182 R CA -0.451 55.643 56.100 -0.009 0.000 0.895 182 R CB 2.139 32.436 30.300 -0.004 0.000 1.191 182 R HN 0.136 nan 8.270 nan 0.000 0.444 183 V N 4.683 124.431 119.914 -0.277 0.000 2.525 183 V HA 0.447 4.565 4.120 -0.004 0.000 0.299 183 V C -0.777 175.229 176.094 -0.146 0.000 1.034 183 V CA -0.755 61.290 62.300 -0.424 0.000 0.863 183 V CB 1.953 33.186 31.823 -0.984 0.000 0.999 183 V HN 0.477 nan 8.190 nan 0.000 0.423 184 V N 3.369 123.273 119.914 -0.016 0.000 2.540 184 V HA 0.842 4.960 4.120 -0.004 0.000 0.302 184 V C 0.548 176.792 176.094 0.251 0.000 1.035 184 V CA -0.345 62.038 62.300 0.138 0.000 0.873 184 V CB 2.099 33.958 31.823 0.059 0.000 0.992 184 V HN 0.940 nan 8.190 nan 0.000 0.428 185 G N 4.070 113.065 108.800 0.325 0.000 2.416 185 G HA2 0.765 4.723 3.960 -0.004 0.000 0.329 185 G HA3 0.765 4.723 3.960 -0.004 0.000 0.329 185 G C -0.989 173.957 174.900 0.078 0.000 1.173 185 G CA -0.565 44.673 45.100 0.230 0.000 0.929 185 G HN 0.608 nan 8.290 nan 0.000 0.475 186 I N 1.379 122.008 120.570 0.099 0.000 2.378 186 I HA 0.450 4.618 4.170 -0.004 0.000 0.291 186 I C 0.332 176.525 176.117 0.127 0.000 0.992 186 I CA -0.626 60.735 61.300 0.101 0.000 1.154 186 I CB 1.477 39.549 38.000 0.120 0.000 1.315 186 I HN 0.727 nan 8.210 nan 0.000 0.448 187 C N 1.747 121.121 119.300 0.123 0.000 3.340 187 C HA 0.765 5.223 4.460 -0.004 0.000 0.333 187 C C 1.128 176.121 174.990 0.005 0.000 1.464 187 C CA -0.343 58.751 59.018 0.128 0.000 1.337 187 C CB 1.083 28.807 27.740 -0.027 0.000 1.740 187 C HN 0.872 nan 8.230 nan 0.000 0.450 188 G N -0.201 108.541 108.800 -0.096 0.000 2.986 188 G HA2 0.448 4.406 3.960 -0.004 0.000 0.213 188 G HA3 0.448 4.406 3.960 -0.004 0.000 0.213 188 G C 0.385 175.091 174.900 -0.323 0.000 1.156 188 G CA 1.079 45.896 45.100 -0.472 0.000 0.763 188 G HN 1.426 nan 8.290 nan 0.000 0.547 189 T N -4.617 109.825 114.554 -0.188 0.000 2.900 189 T HA 0.373 4.721 4.350 -0.004 0.000 0.303 189 T C 0.565 175.215 174.700 -0.083 0.000 1.142 189 T CA -0.658 61.388 62.100 -0.089 0.000 1.007 189 T CB 1.666 70.508 68.868 -0.043 0.000 1.156 189 T HN 0.129 nan 8.240 nan 0.000 0.490 190 H N 0.334 119.347 119.070 -0.095 0.000 2.423 190 H HA -0.034 4.520 4.556 -0.004 0.000 0.297 190 H C 1.983 177.269 175.328 -0.070 0.000 1.075 190 H CA 1.705 57.707 56.048 -0.076 0.000 1.342 190 H CB 0.350 30.075 29.762 -0.062 0.000 1.395 190 H HN 0.871 nan 8.280 nan 0.000 0.530 191 E N 1.817 122.048 120.200 0.052 0.000 2.070 191 E HA -0.193 4.155 4.350 -0.004 0.000 0.197 191 E C 1.899 178.476 176.600 -0.039 0.000 1.004 191 E CA 1.244 57.644 56.400 0.000 0.000 0.805 191 E CB 0.140 29.835 29.700 -0.009 0.000 0.744 191 E HN 0.384 nan 8.360 nan 0.000 0.451 192 K N -0.183 120.180 120.400 -0.062 0.000 2.057 192 K HA -0.116 4.202 4.320 -0.004 0.000 0.206 192 K C 2.341 178.853 176.600 -0.145 0.000 1.050 192 K CA 1.337 57.562 56.287 -0.104 0.000 0.935 192 K CB -0.174 32.264 32.500 -0.104 0.000 0.715 192 K HN 0.263 nan 8.250 nan 0.000 0.439 193 C N 0.954 120.170 119.300 -0.139 0.000 2.413 193 C HA -0.116 4.342 4.460 -0.004 0.000 0.276 193 C C 2.504 177.424 174.990 -0.117 0.000 1.248 193 C CA 0.568 59.494 59.018 -0.153 0.000 1.742 193 C CB -0.732 26.911 27.740 -0.161 0.000 2.017 193 C HN 0.418 nan 8.230 nan 0.000 0.481 194 I N 0.348 120.875 120.570 -0.071 0.000 2.226 194 I HA -0.208 3.959 4.170 -0.004 0.000 0.245 194 I C 2.494 178.575 176.117 -0.061 0.000 1.100 194 I CA 1.245 62.517 61.300 -0.046 0.000 1.374 194 I CB -0.527 37.460 38.000 -0.021 0.000 1.057 194 I HN 0.311 nan 8.210 nan 0.000 0.413 195 L N 0.957 122.131 121.223 -0.081 0.000 2.012 195 L HA -0.229 4.109 4.340 -0.004 0.000 0.210 195 L C 2.357 179.154 176.870 -0.122 0.000 1.073 195 L CA 1.938 56.725 54.840 -0.089 0.000 0.748 195 L CB -0.483 41.516 42.059 -0.100 0.000 0.891 195 L HN 0.124 nan 8.230 nan 0.000 0.431 196 L N -0.857 120.228 121.223 -0.230 0.000 2.012 196 L HA -0.211 4.127 4.340 -0.004 0.000 0.210 196 L C 2.527 179.341 176.870 -0.094 0.000 1.073 196 L CA 2.035 56.635 54.840 -0.400 0.000 0.748 196 L CB -1.317 40.250 42.059 -0.820 0.000 0.891 196 L HN 0.562 nan 8.230 nan 0.000 0.431 197 T N -4.415 110.111 114.554 -0.047 0.000 3.009 197 T HA -0.058 4.290 4.350 -0.004 0.000 0.258 197 T C 1.949 176.669 174.700 0.033 0.000 1.063 197 T CA 0.812 62.937 62.100 0.041 0.000 1.139 197 T CB -0.174 68.709 68.868 0.024 0.000 0.890 197 T HN 0.387 nan 8.240 nan 0.000 0.471 198 S N 1.026 116.728 115.700 0.004 0.000 2.458 198 S HA 0.158 4.625 4.470 -0.004 0.000 0.223 198 S C 1.798 176.404 174.600 0.009 0.000 1.019 198 S CA 0.172 58.375 58.200 0.005 0.000 0.937 198 S CB -0.134 63.063 63.200 -0.005 0.000 0.788 198 S HN 0.631 nan 8.310 nan 0.000 0.511 199 E N 0.349 120.555 120.200 0.010 0.000 2.391 199 E HA 0.331 4.679 4.350 -0.004 0.000 0.206 199 E C 1.139 177.764 176.600 0.042 0.000 0.851 199 E CA 0.155 56.564 56.400 0.016 0.000 1.059 199 E CB 0.299 29.998 29.700 -0.000 0.000 1.065 199 E HN 0.401 nan 8.360 nan 0.000 0.512 200 L N -0.143 121.126 121.223 0.077 0.000 2.728 200 L HA 0.344 4.681 4.340 -0.004 0.000 0.238 200 L C 1.086 178.092 176.870 0.225 0.000 1.143 200 L CA 0.313 55.244 54.840 0.152 0.000 0.937 200 L CB 0.568 42.748 42.059 0.200 0.000 1.225 200 L HN 0.272 nan 8.230 nan 0.000 0.507 201 G N 0.400 109.305 108.800 0.174 0.000 2.162 201 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.260 201 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.260 201 G C 0.238 175.274 174.900 0.226 0.000 0.976 201 G CA -0.229 44.941 45.100 0.118 0.000 0.655 201 G HN 0.255 nan 8.290 nan 0.000 0.533 202 F N 0.954 120.931 119.950 0.046 0.000 2.553 202 F HA 0.191 4.716 4.527 -0.004 0.000 0.356 202 F C 1.701 177.543 175.800 0.070 0.000 1.142 202 F CA 0.169 58.202 58.000 0.055 0.000 1.322 202 F CB 0.549 39.538 39.000 -0.018 0.000 1.126 202 F HN 0.005 nan 8.300 nan 0.000 0.599 203 D N 1.534 122.077 120.400 0.239 0.000 2.194 203 D HA 0.097 4.734 4.640 -0.004 0.000 0.204 203 D C 0.419 176.786 176.300 0.111 0.000 0.964 203 D CA 0.919 55.006 54.000 0.145 0.000 0.846 203 D CB 0.288 41.157 40.800 0.116 0.000 0.962 203 D HN 0.446 nan 8.370 nan 0.000 0.490 204 A N -0.234 122.666 122.820 0.133 0.000 2.606 204 A HA 0.712 5.030 4.320 -0.004 0.000 0.293 204 A C -1.611 176.026 177.584 0.088 0.000 1.082 204 A CA -0.291 51.796 52.037 0.083 0.000 0.685 204 A CB 1.961 20.990 19.000 0.050 0.000 1.284 204 A HN 0.068 nan 8.150 nan 0.000 0.408 205 A N 0.418 123.247 122.820 0.016 0.000 2.475 205 A HA 0.833 5.151 4.320 -0.004 0.000 0.301 205 A C -1.201 176.349 177.584 -0.057 0.000 1.059 205 A CA -0.360 51.654 52.037 -0.038 0.000 0.710 205 A CB 0.963 19.895 19.000 -0.114 0.000 1.288 205 A HN 0.888 nan 8.150 nan 0.000 0.408 206 I N 1.873 122.406 120.570 -0.060 0.000 2.499 206 I HA 0.275 4.443 4.170 -0.004 0.000 0.288 206 I C -0.630 175.428 176.117 -0.098 0.000 1.048 206 I CA -0.799 60.460 61.300 -0.068 0.000 1.062 206 I CB 2.216 40.208 38.000 -0.013 0.000 1.238 206 I HN 0.658 nan 8.210 nan 0.000 0.426 207 N N 5.497 124.076 118.700 -0.203 0.000 2.437 207 N HA 0.054 4.792 4.740 -0.004 0.000 0.243 207 N C 0.452 175.861 175.510 -0.167 0.000 1.041 207 N CA -0.243 52.639 53.050 -0.280 0.000 0.940 207 N CB 0.591 38.747 38.487 -0.552 0.000 1.133 207 N HN 0.560 nan 8.380 nan 0.000 0.506 208 Y N 3.201 123.460 120.300 -0.069 0.000 2.509 208 Y HA 0.149 4.696 4.550 -0.004 0.000 0.293 208 Y C 1.276 177.164 175.900 -0.019 0.000 1.133 208 Y CA 0.834 58.913 58.100 -0.036 0.000 1.283 208 Y CB -0.044 38.404 38.460 -0.021 0.000 1.001 208 Y HN 0.341 nan 8.280 nan 0.000 0.555 209 K N 0.678 120.829 120.400 -0.416 0.000 2.167 209 K HA 0.028 4.346 4.320 -0.004 0.000 0.203 209 K C 1.402 177.966 176.600 -0.060 0.000 1.052 209 K CA 1.310 57.471 56.287 -0.210 0.000 0.956 209 K CB 0.019 32.336 32.500 -0.305 0.000 0.735 209 K HN 0.355 nan 8.250 nan 0.000 0.451 210 K N -0.155 120.216 120.400 -0.048 0.000 2.464 210 K HA 0.089 4.406 4.320 -0.004 0.000 0.206 210 K C -0.383 176.239 176.600 0.037 0.000 1.186 210 K CA -0.013 56.296 56.287 0.037 0.000 0.990 210 K CB 0.850 33.459 32.500 0.182 0.000 1.003 210 K HN 0.001 nan 8.250 nan 0.000 0.562 211 D N 1.050 121.448 120.400 -0.004 0.000 2.277 211 D HA 0.045 4.682 4.640 -0.004 0.000 0.250 211 D C -0.531 175.777 176.300 0.013 0.000 1.032 211 D CA -0.416 53.584 54.000 0.000 0.000 0.947 211 D CB 0.753 41.531 40.800 -0.038 0.000 1.159 211 D HN -0.122 nan 8.370 nan 0.000 0.460 212 N N 1.173 119.880 118.700 0.012 0.000 2.415 212 N HA 0.011 4.749 4.740 -0.004 0.000 0.250 212 N C 0.817 176.332 175.510 0.008 0.000 1.127 212 N CA -0.033 53.024 53.050 0.012 0.000 0.945 212 N CB 0.759 39.251 38.487 0.009 0.000 1.196 212 N HN 0.073 nan 8.380 nan 0.000 0.499 213 V N 4.019 123.942 119.914 0.016 0.000 2.295 213 V HA -0.232 3.885 4.120 -0.004 0.000 0.246 213 V C 2.399 178.488 176.094 -0.009 0.000 1.049 213 V CA 2.168 64.474 62.300 0.010 0.000 1.024 213 V CB -0.992 30.846 31.823 0.025 0.000 0.648 213 V HN 0.742 nan 8.190 nan 0.000 0.447 214 A N 1.047 123.861 122.820 -0.011 0.000 1.883 214 A HA -0.265 4.053 4.320 -0.004 0.000 0.217 214 A C 2.451 180.025 177.584 -0.017 0.000 1.186 214 A CA 2.538 54.563 52.037 -0.020 0.000 0.624 214 A CB -0.685 18.305 19.000 -0.017 0.000 0.822 214 A HN 0.719 nan 8.150 nan 0.000 0.444 215 E N -0.902 119.292 120.200 -0.010 0.000 2.152 215 E HA -0.153 4.195 4.350 -0.004 0.000 0.192 215 E C 1.869 178.464 176.600 -0.008 0.000 0.983 215 E CA 1.102 57.497 56.400 -0.008 0.000 0.818 215 E CB -0.824 28.874 29.700 -0.004 0.000 0.758 215 E HN 0.746 nan 8.360 nan 0.000 0.467 216 Q N 0.183 119.979 119.800 -0.008 0.000 2.119 216 Q HA 0.099 4.437 4.340 -0.004 0.000 0.201 216 Q C 2.579 178.572 176.000 -0.011 0.000 0.972 216 Q CA 1.330 57.129 55.803 -0.008 0.000 0.847 216 Q CB -0.370 28.363 28.738 -0.009 0.000 0.903 216 Q HN 0.467 nan 8.270 nan 0.000 0.433 217 L N 0.114 121.327 121.223 -0.018 0.000 2.056 217 L HA -0.165 4.173 4.340 -0.004 0.000 0.207 217 L C 2.638 179.494 176.870 -0.023 0.000 1.078 217 L CA 1.044 55.868 54.840 -0.026 0.000 0.749 217 L CB -0.286 41.745 42.059 -0.046 0.000 0.901 217 L HN 0.167 nan 8.230 nan 0.000 0.433 218 R N -0.538 119.949 120.500 -0.020 0.000 2.105 218 R HA -0.159 4.179 4.340 -0.004 0.000 0.239 218 R C 2.347 178.640 176.300 -0.011 0.000 1.135 218 R CA 1.684 57.774 56.100 -0.017 0.000 0.967 218 R CB -0.216 30.075 30.300 -0.015 0.000 0.861 218 R HN 0.275 nan 8.270 nan 0.000 0.442 219 E N -0.051 120.145 120.200 -0.008 0.000 2.072 219 E HA -0.090 4.257 4.350 -0.004 0.000 0.190 219 E C 2.021 178.620 176.600 -0.002 0.000 0.982 219 E CA 1.293 57.691 56.400 -0.004 0.000 0.803 219 E CB -0.047 29.652 29.700 -0.002 0.000 0.755 219 E HN 0.615 nan 8.360 nan 0.000 0.453 220 S N -1.373 114.326 115.700 -0.001 0.000 2.501 220 S HA 0.025 4.493 4.470 -0.004 0.000 0.220 220 S C 1.170 175.770 174.600 0.001 0.000 0.997 220 S CA 0.118 58.320 58.200 0.004 0.000 0.919 220 S CB -0.058 63.148 63.200 0.009 0.000 0.778 220 S HN 0.372 nan 8.310 nan 0.000 0.523 221 C N 3.663 122.959 119.300 -0.007 0.000 3.273 221 C HA 0.496 4.954 4.460 -0.004 0.000 0.227 221 C C -1.410 173.573 174.990 -0.012 0.000 1.409 221 C CA -1.402 57.609 59.018 -0.012 0.000 1.516 221 C CB 0.441 28.168 27.740 -0.022 0.000 1.853 221 C HN 0.447 nan 8.230 nan 0.000 0.472 222 P HA -0.055 nan 4.420 nan 0.000 0.226 222 P C 0.979 178.275 177.300 -0.008 0.000 1.153 222 P CA 1.284 64.379 63.100 -0.007 0.000 0.777 222 P CB 0.328 32.026 31.700 -0.004 0.000 0.794 223 A N -0.661 122.154 122.820 -0.008 0.000 2.460 223 A HA 0.576 4.894 4.320 -0.004 0.000 0.258 223 A C 1.010 178.588 177.584 -0.011 0.000 1.300 223 A CA 0.259 52.291 52.037 -0.007 0.000 0.913 223 A CB -0.796 18.202 19.000 -0.004 0.000 1.031 223 A HN 0.357 nan 8.150 nan 0.000 0.512 224 G N -1.393 107.398 108.800 -0.015 0.000 2.760 224 G HA2 -0.000 3.957 3.960 -0.004 0.000 0.246 224 G HA3 -0.000 3.957 3.960 -0.004 0.000 0.246 224 G C -0.552 174.335 174.900 -0.021 0.000 1.359 224 G CA -0.394 44.693 45.100 -0.021 0.000 0.861 224 G HN 0.961 nan 8.290 nan 0.000 0.541 225 V N 1.062 120.961 119.914 -0.025 0.000 2.384 225 V HA 0.453 4.570 4.120 -0.004 0.000 0.287 225 V C 0.320 176.416 176.094 0.003 0.000 1.020 225 V CA -0.052 62.237 62.300 -0.018 0.000 0.850 225 V CB 1.703 33.499 31.823 -0.045 0.000 0.987 225 V HN 0.785 nan 8.190 nan 0.000 0.436 226 D N 2.552 122.964 120.400 0.021 0.000 2.338 226 D HA 0.120 4.758 4.640 -0.004 0.000 0.208 226 D C 0.152 176.504 176.300 0.086 0.000 0.997 226 D CA 1.026 55.052 54.000 0.043 0.000 0.880 226 D CB 1.461 42.286 40.800 0.041 0.000 0.980 226 D HN 0.363 nan 8.370 nan 0.000 0.509 227 V N 1.225 121.193 119.914 0.090 0.000 2.686 227 V HA 0.201 4.319 4.120 -0.004 0.000 0.306 227 V C -1.430 174.778 176.094 0.190 0.000 1.065 227 V CA -1.008 61.371 62.300 0.132 0.000 0.894 227 V CB 2.493 34.372 31.823 0.093 0.000 1.004 227 V HN -0.005 nan 8.190 nan 0.000 0.424 228 Y N 5.231 125.555 120.300 0.040 0.000 2.388 228 Y HA 0.554 5.102 4.550 -0.004 0.000 0.328 228 Y C -0.985 174.947 175.900 0.054 0.000 0.963 228 Y CA -2.354 55.773 58.100 0.044 0.000 1.240 228 Y CB 1.368 39.839 38.460 0.018 0.000 1.118 228 Y HN 0.620 nan 8.280 nan 0.000 0.484 229 F N 6.568 126.488 119.950 -0.050 0.000 2.439 229 F HA 0.242 4.767 4.527 -0.004 0.000 0.356 229 F C -0.110 175.429 175.800 -0.435 0.000 1.161 229 F CA -0.186 57.689 58.000 -0.209 0.000 1.151 229 F CB 0.175 39.116 39.000 -0.099 0.000 1.222 229 F HN 0.479 nan 8.300 nan 0.000 0.558 230 D N 4.863 124.818 120.400 -0.742 0.000 2.373 230 D HA 0.169 4.807 4.640 -0.004 0.000 0.227 230 D C 0.186 176.332 176.300 -0.257 0.000 1.091 230 D CA -0.095 53.454 54.000 -0.752 0.000 0.840 230 D CB 0.638 40.895 40.800 -0.904 0.000 1.060 230 D HN 0.474 nan 8.370 nan 0.000 0.502 231 N N 2.368 121.045 118.700 -0.038 0.000 2.282 231 N HA -0.002 4.736 4.740 -0.004 0.000 0.185 231 N C 1.388 176.892 175.510 -0.009 0.000 1.099 231 N CA 0.483 53.566 53.050 0.056 0.000 0.878 231 N CB 1.200 39.773 38.487 0.143 0.000 0.993 231 N HN 0.451 nan 8.380 nan 0.000 0.481 232 V N -3.869 116.024 119.914 -0.035 0.000 3.250 232 V HA 0.502 4.620 4.120 -0.004 0.000 0.240 232 V C 1.139 177.192 176.094 -0.069 0.000 1.275 232 V CA 0.736 62.986 62.300 -0.083 0.000 1.206 232 V CB -0.046 31.713 31.823 -0.106 0.000 0.976 232 V HN 0.182 nan 8.190 nan 0.000 0.467 233 G N 0.475 109.269 108.800 -0.010 0.000 2.601 233 G HA2 0.251 4.209 3.960 -0.004 0.000 0.252 233 G HA3 0.251 4.209 3.960 -0.004 0.000 0.252 233 G C 1.084 175.982 174.900 -0.003 0.000 1.294 233 G CA 0.374 45.481 45.100 0.013 0.000 0.912 233 G HN 2.423 nan 8.290 nan 0.000 0.574 234 G N -0.883 107.917 108.800 -0.001 0.000 2.575 234 G HA2 -0.048 3.909 3.960 -0.004 0.000 0.267 234 G HA3 -0.048 3.909 3.960 -0.004 0.000 0.267 234 G C 1.034 175.927 174.900 -0.012 0.000 1.264 234 G CA 1.890 46.983 45.100 -0.013 0.000 0.935 234 G HN 2.565 nan 8.290 nan 0.000 0.568 235 N N 0.037 118.722 118.700 -0.025 0.000 2.223 235 N HA -0.010 4.728 4.740 -0.004 0.000 0.185 235 N C 2.273 177.764 175.510 -0.032 0.000 1.016 235 N CA 2.307 55.345 53.050 -0.021 0.000 0.863 235 N CB -0.193 38.285 38.487 -0.013 0.000 0.983 235 N HN 0.683 nan 8.380 nan 0.000 0.429 236 I N 0.151 120.685 120.570 -0.061 0.000 2.179 236 I HA -0.238 3.929 4.170 -0.004 0.000 0.242 236 I C 2.030 178.130 176.117 -0.029 0.000 1.088 236 I CA 1.109 62.369 61.300 -0.066 0.000 1.357 236 I CB -0.352 37.565 38.000 -0.138 0.000 1.051 236 I HN 0.224 nan 8.210 nan 0.000 0.409 237 S N 0.252 115.982 115.700 0.049 0.000 2.383 237 S HA -0.174 4.293 4.470 -0.004 0.000 0.227 237 S C 1.571 176.186 174.600 0.024 0.000 1.026 237 S CA 1.248 59.535 58.200 0.145 0.000 0.981 237 S CB -0.327 63.027 63.200 0.257 0.000 0.818 237 S HN 0.419 nan 8.310 nan 0.000 0.472 238 D N 1.370 121.774 120.400 0.007 0.000 2.133 238 D HA -0.085 4.553 4.640 -0.004 0.000 0.195 238 D C 2.059 178.332 176.300 -0.045 0.000 0.997 238 D CA 1.405 55.397 54.000 -0.013 0.000 0.840 238 D CB -0.776 40.018 40.800 -0.009 0.000 0.947 238 D HN 0.316 nan 8.370 nan 0.000 0.452 239 T N 0.379 114.897 114.554 -0.059 0.000 2.777 239 T HA -0.078 4.270 4.350 -0.004 0.000 0.266 239 T C 2.254 176.878 174.700 -0.125 0.000 1.040 239 T CA 0.803 62.859 62.100 -0.073 0.000 1.141 239 T CB -0.289 68.544 68.868 -0.059 0.000 0.868 239 T HN -0.023 nan 8.240 nan 0.000 0.444 240 V N 1.411 121.193 119.914 -0.219 0.000 2.307 240 V HA -0.109 4.009 4.120 -0.004 0.000 0.245 240 V C 2.388 178.325 176.094 -0.262 0.000 1.045 240 V CA 1.395 63.477 62.300 -0.364 0.000 1.024 240 V CB -0.641 30.645 31.823 -0.895 0.000 0.651 240 V HN 0.468 nan 8.190 nan 0.000 0.449 241 I N 0.323 120.785 120.570 -0.181 0.000 2.264 241 I HA -0.231 3.937 4.170 -0.004 0.000 0.248 241 I C 2.455 178.533 176.117 -0.064 0.000 1.111 241 I CA 1.538 62.794 61.300 -0.075 0.000 1.382 241 I CB -0.407 37.590 38.000 -0.006 0.000 1.060 241 I HN 0.238 nan 8.210 nan 0.000 0.418 242 S N -0.118 115.543 115.700 -0.065 0.000 2.469 242 S HA -0.168 4.299 4.470 -0.004 0.000 0.238 242 S C 1.556 176.125 174.600 -0.052 0.000 0.998 242 S CA 1.043 59.214 58.200 -0.049 0.000 0.957 242 S CB -0.197 62.977 63.200 -0.043 0.000 0.764 242 S HN 0.535 nan 8.310 nan 0.000 0.514 243 Q N -0.136 119.623 119.800 -0.069 0.000 2.188 243 Q HA 0.321 4.659 4.340 -0.004 0.000 0.212 243 Q C -0.343 175.622 176.000 -0.058 0.000 0.846 243 Q CA -0.145 55.622 55.803 -0.060 0.000 0.989 243 Q CB 0.273 28.971 28.738 -0.066 0.000 1.114 243 Q HN 0.505 nan 8.270 nan 0.000 0.488 244 M N 0.951 120.517 119.600 -0.056 0.000 2.250 244 M HA 0.182 4.660 4.480 -0.004 0.000 0.344 244 M C 0.028 176.307 176.300 -0.035 0.000 1.150 244 M CA -0.300 54.974 55.300 -0.042 0.000 1.147 244 M CB 0.676 33.256 32.600 -0.033 0.000 1.498 244 M HN 0.025 nan 8.290 nan 0.000 0.461 245 N N 1.332 120.015 118.700 -0.029 0.000 2.445 245 N HA 0.147 4.884 4.740 -0.004 0.000 0.264 245 N C -0.516 174.970 175.510 -0.040 0.000 1.227 245 N CA -0.301 52.732 53.050 -0.028 0.000 0.963 245 N CB 0.558 39.035 38.487 -0.017 0.000 1.188 245 N HN 0.470 nan 8.380 nan 0.000 0.491 246 E N 1.341 121.519 120.200 -0.037 0.000 2.452 246 E HA -0.063 4.285 4.350 -0.004 0.000 0.261 246 E C 0.075 176.636 176.600 -0.064 0.000 0.987 246 E CA 0.355 56.726 56.400 -0.048 0.000 0.926 246 E CB 0.055 29.735 29.700 -0.034 0.000 0.934 246 E HN 0.406 nan 8.360 nan 0.000 0.452 247 N N 0.063 118.701 118.700 -0.102 0.000 2.741 247 N HA -0.183 4.554 4.740 -0.004 0.000 0.250 247 N C -0.067 175.303 175.510 -0.233 0.000 1.115 247 N CA 1.261 54.216 53.050 -0.157 0.000 0.724 247 N CB -1.768 36.670 38.487 -0.082 0.000 1.090 247 N HN 0.539 nan 8.380 nan 0.000 0.558 248 S N -0.241 115.337 115.700 -0.204 0.000 2.661 248 S HA 0.448 4.916 4.470 -0.004 0.000 0.265 248 S C -0.021 174.344 174.600 -0.392 0.000 1.225 248 S CA -0.305 57.803 58.200 -0.153 0.000 0.986 248 S CB 1.676 64.850 63.200 -0.044 0.000 1.008 248 S HN 0.275 nan 8.310 nan 0.000 0.565 249 H N -0.494 118.580 119.070 0.006 0.000 2.782 249 H HA 0.432 4.985 4.556 -0.004 0.000 0.347 249 H C -1.075 174.271 175.328 0.029 0.000 1.038 249 H CA -0.476 55.578 56.048 0.010 0.000 1.255 249 H CB 1.268 31.050 29.762 0.033 0.000 1.623 249 H HN 0.496 nan 8.280 nan 0.000 0.525 250 I N 4.608 125.237 120.570 0.099 0.000 2.304 250 I HA 0.169 4.337 4.170 -0.004 0.000 0.291 250 I C 0.468 176.547 176.117 -0.063 0.000 1.018 250 I CA -0.412 60.909 61.300 0.034 0.000 1.260 250 I CB 0.913 38.933 38.000 0.033 0.000 1.390 250 I HN 0.331 nan 8.210 nan 0.000 0.475 251 I N 7.381 127.829 120.570 -0.203 0.000 2.294 251 I HA 0.055 4.222 4.170 -0.004 0.000 0.295 251 I C -0.042 175.802 176.117 -0.454 0.000 1.098 251 I CA -0.366 60.704 61.300 -0.383 0.000 1.277 251 I CB 0.587 38.224 38.000 -0.606 0.000 1.434 251 I HN 0.412 nan 8.210 nan 0.000 0.498 252 L N 7.920 129.012 121.223 -0.219 0.000 2.387 252 L HA 0.155 4.493 4.340 -0.004 0.000 0.267 252 L C 0.788 177.653 176.870 -0.007 0.000 1.197 252 L CA 0.478 55.248 54.840 -0.117 0.000 1.070 252 L CB 0.424 42.474 42.059 -0.015 0.000 1.349 252 L HN 0.812 nan 8.230 nan 0.000 0.422 253 C N 2.450 121.661 119.300 -0.149 0.000 2.576 253 C HA 0.594 5.052 4.460 -0.004 0.000 0.281 253 C C 1.256 176.353 174.990 0.180 0.000 1.292 253 C CA 0.658 59.683 59.018 0.011 0.000 1.697 253 C CB -0.716 26.886 27.740 -0.231 0.000 2.109 253 C HN 0.820 nan 8.230 nan 0.000 0.497 254 G N -1.335 107.563 108.800 0.164 0.000 2.687 254 G HA2 0.536 4.493 3.960 -0.004 0.000 0.291 254 G HA3 0.536 4.493 3.960 -0.004 0.000 0.291 254 G C -1.673 173.375 174.900 0.247 0.000 1.420 254 G CA -0.050 45.236 45.100 0.311 0.000 0.796 254 G HN 0.271 nan 8.290 nan 0.000 0.485 255 Q N 0.441 120.429 119.800 0.314 0.000 2.903 255 Q HA 0.213 4.551 4.340 -0.004 0.000 0.342 255 Q C 1.037 176.820 176.000 -0.361 0.000 0.808 255 Q CA -0.389 55.479 55.803 0.108 0.000 1.004 255 Q CB 1.365 30.281 28.738 0.297 0.000 1.470 255 Q HN 0.634 nan 8.270 nan 0.000 0.387 256 I N 0.937 121.086 120.570 -0.701 0.000 2.423 256 I HA -0.314 3.853 4.170 -0.004 0.000 0.254 256 I C 2.047 177.843 176.117 -0.535 0.000 1.151 256 I CA 1.739 62.357 61.300 -1.138 0.000 1.421 256 I CB 0.342 38.003 38.000 -0.564 0.000 1.079 256 I HN 0.290 nan 8.210 nan 0.000 0.431 257 S N -0.022 115.515 115.700 -0.271 0.000 2.465 257 S HA -0.197 4.271 4.470 -0.004 0.000 0.241 257 S C 1.650 176.228 174.600 -0.038 0.000 1.000 257 S CA 0.838 58.962 58.200 -0.126 0.000 0.964 257 S CB -0.225 62.911 63.200 -0.107 0.000 0.763 257 S HN 0.547 nan 8.310 nan 0.000 0.512 258 Q N -0.711 119.091 119.800 0.003 0.000 2.282 258 Q HA 0.225 4.563 4.340 -0.004 0.000 0.206 258 Q C 0.739 176.922 176.000 0.304 0.000 0.878 258 Q CA 0.198 56.093 55.803 0.153 0.000 0.944 258 Q CB -0.278 28.581 28.738 0.202 0.000 1.100 258 Q HN 0.642 nan 8.270 nan 0.000 0.509 259 Y N 1.071 121.428 120.300 0.095 0.000 2.439 259 Y HA 0.017 4.564 4.550 -0.004 0.000 0.292 259 Y C 1.245 177.196 175.900 0.085 0.000 1.130 259 Y CA 0.180 58.338 58.100 0.096 0.000 1.254 259 Y CB -0.021 38.496 38.460 0.094 0.000 1.000 259 Y HN 0.153 nan 8.280 nan 0.000 0.554 260 N N 0.663 119.497 118.700 0.223 0.000 2.295 260 N HA 0.043 4.781 4.740 -0.004 0.000 0.221 260 N C -0.306 175.273 175.510 0.116 0.000 1.129 260 N CA 0.256 53.396 53.050 0.150 0.000 0.836 260 N CB 0.245 38.803 38.487 0.119 0.000 1.040 260 N HN 0.280 nan 8.380 nan 0.000 0.494 261 K N 0.033 120.508 120.400 0.126 0.000 2.318 261 K HA 0.182 4.500 4.320 -0.004 0.000 0.249 261 K C -0.856 175.798 176.600 0.091 0.000 0.942 261 K CA -0.770 55.574 56.287 0.096 0.000 0.808 261 K CB 1.703 34.259 32.500 0.093 0.000 1.189 261 K HN -0.222 nan 8.250 nan 0.000 0.428 262 D N 2.699 123.140 120.400 0.068 0.000 2.608 262 D HA 0.106 4.743 4.640 -0.004 0.000 0.224 262 D C -0.955 175.380 176.300 0.059 0.000 1.123 262 D CA -0.247 53.787 54.000 0.057 0.000 1.030 262 D CB -0.235 40.591 40.800 0.043 0.000 1.093 262 D HN 0.311 nan 8.370 nan 0.000 0.497 263 V N 0.542 120.502 119.914 0.077 0.000 2.789 263 V HA 0.732 4.850 4.120 -0.004 0.000 0.311 263 V C -2.461 173.687 176.094 0.090 0.000 1.073 263 V CA -1.764 60.581 62.300 0.074 0.000 0.921 263 V CB 1.529 33.397 31.823 0.075 0.000 1.009 263 V HN 0.098 nan 8.190 nan 0.000 0.426 264 P HA 0.268 nan 4.420 nan 0.000 0.272 264 P C -1.577 175.791 177.300 0.113 0.000 1.230 264 P CA 0.078 63.228 63.100 0.083 0.000 0.788 264 P CB 0.594 32.323 31.700 0.049 0.000 0.949 265 Y N 2.508 122.829 120.300 0.035 0.000 2.352 265 Y HA 0.403 4.951 4.550 -0.004 0.000 0.339 265 Y C -1.913 174.010 175.900 0.039 0.000 0.992 265 Y CA -2.075 56.053 58.100 0.046 0.000 1.100 265 Y CB 1.131 39.607 38.460 0.026 0.000 1.192 265 Y HN 0.316 nan 8.280 nan 0.000 0.458 266 P HA 0.309 nan 4.420 nan 0.000 0.278 266 P C -2.924 174.148 177.300 -0.380 0.000 1.238 266 P CA -1.573 60.963 63.100 -0.941 0.000 0.794 266 P CB 0.768 32.073 31.700 -0.659 0.000 0.955 267 P HA 0.276 nan 4.420 nan 0.000 0.278 267 P C -2.299 174.945 177.300 -0.094 0.000 1.238 267 P CA -1.408 61.626 63.100 -0.110 0.000 0.794 267 P CB -0.628 31.050 31.700 -0.037 0.000 0.955 268 P HA 0.242 nan 4.420 nan 0.000 0.276 268 P C -0.395 176.890 177.300 -0.025 0.000 1.252 268 P CA -0.326 62.751 63.100 -0.038 0.000 0.802 268 P CB 0.825 32.511 31.700 -0.023 0.000 1.035 269 L N 0.874 122.086 121.223 -0.019 0.000 2.417 269 L HA 0.163 4.501 4.340 -0.004 0.000 0.268 269 L C 1.449 178.315 176.870 -0.006 0.000 1.158 269 L CA -0.494 54.341 54.840 -0.008 0.000 0.819 269 L CB 0.440 42.496 42.059 -0.005 0.000 1.112 269 L HN 0.529 nan 8.230 nan 0.000 0.458 270 S N 1.834 117.532 115.700 -0.002 0.000 2.569 270 S HA 0.070 4.538 4.470 -0.004 0.000 0.274 270 S C -1.813 172.785 174.600 -0.003 0.000 1.353 270 S CA -0.929 57.270 58.200 -0.002 0.000 1.023 270 S CB 0.464 63.663 63.200 -0.000 0.000 0.876 270 S HN 0.445 nan 8.310 nan 0.000 0.540 271 P HA -0.089 nan 4.420 nan 0.000 0.216 271 P C 1.655 178.952 177.300 -0.005 0.000 1.153 271 P CA 2.031 65.129 63.100 -0.004 0.000 0.858 271 P CB -0.311 31.387 31.700 -0.003 0.000 0.789 272 A N -0.645 122.172 122.820 -0.005 0.000 1.902 272 A HA -0.167 4.151 4.320 -0.004 0.000 0.217 272 A C 2.106 179.685 177.584 -0.008 0.000 1.181 272 A CA 1.507 53.540 52.037 -0.007 0.000 0.623 272 A CB -1.363 17.634 19.000 -0.006 0.000 0.818 272 A HN 0.052 nan 8.150 nan 0.000 0.443 273 I N -0.396 120.170 120.570 -0.007 0.000 2.406 273 I HA -0.124 4.044 4.170 -0.004 0.000 0.249 273 I C 2.342 178.454 176.117 -0.008 0.000 1.122 273 I CA 1.427 62.723 61.300 -0.007 0.000 1.431 273 I CB -1.404 36.593 38.000 -0.004 0.000 1.087 273 I HN 0.557 nan 8.210 nan 0.000 0.424 274 E N 1.452 121.648 120.200 -0.007 0.000 2.118 274 E HA -0.220 4.128 4.350 -0.004 0.000 0.195 274 E C 2.295 178.888 176.600 -0.012 0.000 0.992 274 E CA 1.456 57.850 56.400 -0.009 0.000 0.804 274 E CB 0.136 29.831 29.700 -0.009 0.000 0.741 274 E HN 0.414 nan 8.360 nan 0.000 0.458 275 A N 1.173 123.987 122.820 -0.011 0.000 1.883 275 A HA -0.197 4.121 4.320 -0.004 0.000 0.217 275 A C 2.175 179.749 177.584 -0.015 0.000 1.186 275 A CA 1.542 53.572 52.037 -0.012 0.000 0.624 275 A CB -0.697 18.296 19.000 -0.010 0.000 0.822 275 A HN 0.348 nan 8.150 nan 0.000 0.444 276 I N -0.633 119.928 120.570 -0.016 0.000 2.208 276 I HA -0.322 3.845 4.170 -0.004 0.000 0.245 276 I C 2.859 178.962 176.117 -0.024 0.000 1.097 276 I CA 1.841 63.129 61.300 -0.020 0.000 1.363 276 I CB -0.413 37.575 38.000 -0.020 0.000 1.051 276 I HN 0.539 nan 8.210 nan 0.000 0.413 277 Q N 1.515 121.303 119.800 -0.021 0.000 2.061 277 Q HA -0.265 4.073 4.340 -0.004 0.000 0.204 277 Q C 2.169 178.150 176.000 -0.033 0.000 0.984 277 Q CA 1.893 57.680 55.803 -0.026 0.000 0.846 277 Q CB 0.050 28.777 28.738 -0.018 0.000 0.902 277 Q HN 0.493 nan 8.270 nan 0.000 0.421 278 K N -0.095 120.290 120.400 -0.026 0.000 2.025 278 K HA -0.118 4.199 4.320 -0.004 0.000 0.207 278 K C 2.048 178.631 176.600 -0.028 0.000 1.049 278 K CA 1.203 57.474 56.287 -0.026 0.000 0.933 278 K CB -0.006 32.482 32.500 -0.019 0.000 0.714 278 K HN 0.156 nan 8.250 nan 0.000 0.438 279 E N 0.826 121.011 120.200 -0.025 0.000 2.110 279 E HA -0.160 4.188 4.350 -0.004 0.000 0.193 279 E C 1.709 178.291 176.600 -0.031 0.000 0.988 279 E CA 1.192 57.578 56.400 -0.024 0.000 0.804 279 E CB -0.015 29.673 29.700 -0.021 0.000 0.745 279 E HN 0.272 nan 8.360 nan 0.000 0.458 280 R N 0.671 121.149 120.500 -0.037 0.000 2.317 280 R HA 0.041 4.379 4.340 -0.004 0.000 0.208 280 R C 0.252 176.514 176.300 -0.064 0.000 0.914 280 R CA 0.078 56.151 56.100 -0.045 0.000 1.060 280 R CB -0.213 30.060 30.300 -0.045 0.000 1.015 280 R HN 0.033 nan 8.270 nan 0.000 0.498 281 N N 1.370 120.032 118.700 -0.064 0.000 2.725 281 N HA -0.186 4.552 4.740 -0.004 0.000 0.251 281 N C -1.016 174.413 175.510 -0.135 0.000 1.031 281 N CA 0.425 53.425 53.050 -0.084 0.000 0.720 281 N CB -1.184 37.257 38.487 -0.077 0.000 0.930 281 N HN 0.266 nan 8.380 nan 0.000 0.543 282 I N 0.524 121.021 120.570 -0.120 0.000 2.395 282 I HA 0.131 4.299 4.170 -0.004 0.000 0.289 282 I C 0.778 176.806 176.117 -0.147 0.000 1.023 282 I CA -0.370 60.836 61.300 -0.157 0.000 1.350 282 I CB 1.227 39.174 38.000 -0.088 0.000 1.409 282 I HN 0.091 nan 8.210 nan 0.000 0.507 283 T N 6.617 121.037 114.554 -0.224 0.000 2.806 283 T HA 0.353 4.701 4.350 -0.004 0.000 0.290 283 T C 0.114 174.809 174.700 -0.008 0.000 0.966 283 T CA -0.480 61.564 62.100 -0.093 0.000 1.060 283 T CB 0.800 69.644 68.868 -0.040 0.000 0.927 283 T HN 0.514 nan 8.240 nan 0.000 0.485 284 R N 2.668 123.177 120.500 0.014 0.000 2.734 284 R HA 0.220 4.557 4.340 -0.004 0.000 0.268 284 R C -0.823 175.496 176.300 0.032 0.000 1.785 284 R CA -0.309 55.803 56.100 0.020 0.000 1.461 284 R CB 0.531 30.833 30.300 0.003 0.000 1.308 284 R HN 0.659 nan 8.270 nan 0.000 0.586 285 E N 1.845 122.084 120.200 0.064 0.000 2.248 285 E HA 0.244 4.592 4.350 -0.004 0.000 0.272 285 E C -0.617 176.044 176.600 0.102 0.000 1.008 285 E CA -0.963 55.487 56.400 0.083 0.000 0.856 285 E CB 1.898 31.668 29.700 0.118 0.000 1.120 285 E HN 0.241 nan 8.360 nan 0.000 0.397 286 R N 1.909 122.468 120.500 0.099 0.000 2.537 286 R HA 0.094 4.432 4.340 -0.004 0.000 0.280 286 R C -1.165 175.263 176.300 0.212 0.000 1.058 286 R CA 0.092 56.268 56.100 0.127 0.000 1.057 286 R CB 0.293 30.650 30.300 0.095 0.000 0.973 286 R HN 0.385 nan 8.270 nan 0.000 0.438 287 F N 6.314 126.307 119.950 0.072 0.000 2.493 287 F HA 0.423 4.948 4.527 -0.004 0.000 0.329 287 F C -1.749 174.117 175.800 0.110 0.000 1.126 287 F CA -1.267 56.788 58.000 0.090 0.000 0.937 287 F CB 1.243 40.249 39.000 0.011 0.000 1.146 287 F HN 0.383 nan 8.300 nan 0.000 0.442 288 L N 7.929 128.770 121.223 -0.635 0.000 2.376 288 L HA 0.445 4.782 4.340 -0.004 0.000 0.275 288 L C 0.012 176.431 176.870 -0.752 0.000 0.987 288 L CA -0.327 54.158 54.840 -0.591 0.000 0.828 288 L CB 1.636 43.532 42.059 -0.271 0.000 1.249 288 L HN 0.612 nan 8.230 nan 0.000 0.409 289 V N 5.887 125.384 119.914 -0.695 0.000 2.490 289 V HA -0.194 3.923 4.120 -0.004 0.000 0.250 289 V C 1.837 178.010 176.094 0.131 0.000 1.061 289 V CA 2.229 64.402 62.300 -0.213 0.000 1.064 289 V CB -0.284 31.532 31.823 -0.012 0.000 0.670 289 V HN 0.817 nan 8.190 nan 0.000 0.461 290 L N 0.449 121.648 121.223 -0.039 0.000 2.456 290 L HA -0.053 4.285 4.340 -0.004 0.000 0.224 290 L C 1.818 178.571 176.870 -0.194 0.000 1.148 290 L CA 0.770 55.582 54.840 -0.045 0.000 0.825 290 L CB -0.725 41.233 42.059 -0.168 0.000 0.937 290 L HN 0.374 nan 8.230 nan 0.000 0.450 291 N N -0.608 117.926 118.700 -0.276 0.000 2.521 291 N HA -0.060 4.678 4.740 -0.004 0.000 0.188 291 N C 0.032 175.072 175.510 -0.783 0.000 1.146 291 N CA 0.742 53.471 53.050 -0.534 0.000 0.893 291 N CB 0.197 38.281 38.487 -0.671 0.000 0.975 291 N HN 0.398 nan 8.380 nan 0.000 0.451 292 Y N -0.102 120.120 120.300 -0.130 0.000 2.672 292 Y HA 0.190 4.738 4.550 -0.004 0.000 0.272 292 Y C 1.449 177.132 175.900 -0.362 0.000 1.055 292 Y CA -0.694 57.346 58.100 -0.100 0.000 1.151 292 Y CB 0.267 38.784 38.460 0.096 0.000 1.190 292 Y HN -0.026 nan 8.280 nan 0.000 0.574 293 K N -0.105 119.920 120.400 -0.625 0.000 2.211 293 K HA -0.203 4.114 4.320 -0.004 0.000 0.204 293 K C 0.950 177.098 176.600 -0.753 0.000 1.047 293 K CA 2.109 57.593 56.287 -1.338 0.000 0.935 293 K CB -0.143 31.867 32.500 -0.817 0.000 0.728 293 K HN 0.324 nan 8.250 nan 0.000 0.452 294 D N 1.468 121.665 120.400 -0.338 0.000 2.350 294 D HA -0.150 4.488 4.640 -0.004 0.000 0.216 294 D C 0.822 177.097 176.300 -0.042 0.000 0.968 294 D CA 0.955 54.865 54.000 -0.149 0.000 0.894 294 D CB 0.006 40.753 40.800 -0.089 0.000 0.909 294 D HN 0.405 nan 8.370 nan 0.000 0.520 295 K N -0.869 119.542 120.400 0.018 0.000 2.358 295 K HA 0.139 4.457 4.320 -0.004 0.000 0.197 295 K C 0.921 177.700 176.600 0.298 0.000 1.025 295 K CA -0.419 55.958 56.287 0.149 0.000 1.104 295 K CB 0.218 32.831 32.500 0.188 0.000 0.855 295 K HN -0.046 nan 8.250 nan 0.000 0.531 296 F N 2.120 122.097 119.950 0.045 0.000 2.146 296 F HA -0.120 4.404 4.527 -0.004 0.000 0.298 296 F C 2.350 178.169 175.800 0.031 0.000 1.096 296 F CA 0.962 58.984 58.000 0.037 0.000 1.275 296 F CB -0.732 38.282 39.000 0.023 0.000 1.008 296 F HN 0.205 nan 8.300 nan 0.000 0.480 297 E N 0.904 121.232 120.200 0.214 0.000 2.023 297 E HA -0.187 4.161 4.350 -0.004 0.000 0.196 297 E C -0.556 176.093 176.600 0.081 0.000 1.003 297 E CA 1.667 58.140 56.400 0.121 0.000 0.809 297 E CB -1.016 28.731 29.700 0.078 0.000 0.755 297 E HN 0.120 nan 8.360 nan 0.000 0.449 298 P HA -0.127 nan 4.420 nan 0.000 0.216 298 P C 1.488 178.787 177.300 -0.003 0.000 1.150 298 P CA 1.879 64.989 63.100 0.017 0.000 0.837 298 P CB -0.346 31.363 31.700 0.015 0.000 0.786 299 G N 0.892 109.721 108.800 0.048 0.000 2.459 299 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.217 299 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.217 299 G C 1.588 176.491 174.900 0.005 0.000 1.183 299 G CA 0.573 45.691 45.100 0.031 0.000 0.776 299 G HN 0.123 nan 8.290 nan 0.000 0.552 300 I N 0.951 121.548 120.570 0.045 0.000 2.179 300 I HA -0.091 4.076 4.170 -0.004 0.000 0.242 300 I C 2.892 179.028 176.117 0.031 0.000 1.088 300 I CA 0.904 62.240 61.300 0.059 0.000 1.357 300 I CB -1.073 36.997 38.000 0.117 0.000 1.051 300 I HN 0.165 nan 8.210 nan 0.000 0.409 301 L N -0.053 121.176 121.223 0.010 0.000 2.083 301 L HA -0.257 4.080 4.340 -0.004 0.000 0.209 301 L C 2.628 179.427 176.870 -0.117 0.000 1.083 301 L CA 1.282 56.108 54.840 -0.023 0.000 0.752 301 L CB -0.574 41.471 42.059 -0.022 0.000 0.899 301 L HN 0.270 nan 8.230 nan 0.000 0.433 302 Q N 0.495 120.168 119.800 -0.212 0.000 2.079 302 Q HA -0.146 4.191 4.340 -0.004 0.000 0.200 302 Q C 2.149 177.850 176.000 -0.498 0.000 0.974 302 Q CA 1.578 57.083 55.803 -0.496 0.000 0.840 302 Q CB -0.232 28.126 28.738 -0.633 0.000 0.898 302 Q HN 0.435 nan 8.270 nan 0.000 0.430 303 L N -0.250 120.869 121.223 -0.173 0.000 2.046 303 L HA -0.154 4.183 4.340 -0.004 0.000 0.208 303 L C 2.576 179.521 176.870 0.124 0.000 1.077 303 L CA 1.419 56.308 54.840 0.082 0.000 0.747 303 L CB -0.756 41.356 42.059 0.089 0.000 0.896 303 L HN 0.267 nan 8.230 nan 0.000 0.432 304 S N -0.599 115.140 115.700 0.066 0.000 2.359 304 S HA -0.305 4.163 4.470 -0.004 0.000 0.224 304 S C 2.037 176.722 174.600 0.142 0.000 1.035 304 S CA 1.869 60.153 58.200 0.139 0.000 1.018 304 S CB -0.179 63.082 63.200 0.102 0.000 0.876 304 S HN 0.472 nan 8.310 nan 0.000 0.448 305 Q N -0.890 118.910 119.800 -0.001 0.000 2.050 305 Q HA -0.144 4.193 4.340 -0.004 0.000 0.202 305 Q C 1.905 177.932 176.000 0.045 0.000 0.980 305 Q CA 1.812 57.589 55.803 -0.044 0.000 0.840 305 Q CB -0.303 28.331 28.738 -0.173 0.000 0.898 305 Q HN 0.707 nan 8.270 nan 0.000 0.424 306 W N -0.006 121.282 121.300 -0.020 0.000 2.363 306 W HA -0.192 4.466 4.660 -0.003 0.000 0.296 306 W C 2.106 178.619 176.519 -0.009 0.000 1.212 306 W CA 0.633 57.924 57.345 -0.090 0.000 1.260 306 W CB -1.173 28.230 29.460 -0.096 0.000 1.131 306 W HN 0.293 nan 8.180 nan 0.000 0.530 307 F N 1.750 121.798 119.950 0.163 0.000 2.102 307 F HA -0.169 4.355 4.527 -0.004 0.000 0.298 307 F C 2.140 177.962 175.800 0.037 0.000 1.105 307 F CA 1.955 59.993 58.000 0.063 0.000 1.239 307 F CB -0.603 38.404 39.000 0.013 0.000 0.991 307 F HN -0.255 nan 8.300 nan 0.000 0.474 308 K N 0.126 120.387 120.400 -0.232 0.000 2.148 308 K HA -0.145 4.173 4.320 -0.004 0.000 0.204 308 K C 1.815 178.282 176.600 -0.221 0.000 1.050 308 K CA 1.568 57.649 56.287 -0.343 0.000 0.942 308 K CB -0.272 32.155 32.500 -0.121 0.000 0.724 308 K HN 0.411 nan 8.250 nan 0.000 0.446 309 E N -0.382 119.753 120.200 -0.108 0.000 2.478 309 E HA -0.060 4.287 4.350 -0.004 0.000 0.198 309 E C 0.847 177.388 176.600 -0.098 0.000 1.046 309 E CA 0.411 56.765 56.400 -0.077 0.000 0.870 309 E CB 0.124 29.812 29.700 -0.020 0.000 0.818 309 E HN 0.504 nan 8.360 nan 0.000 0.527 310 G N 1.305 110.023 108.800 -0.137 0.000 2.159 310 G HA2 -0.351 3.607 3.960 -0.004 0.000 0.256 310 G HA3 -0.351 3.607 3.960 -0.004 0.000 0.256 310 G C 0.853 175.724 174.900 -0.047 0.000 0.977 310 G CA 0.772 45.809 45.100 -0.105 0.000 0.652 310 G HN 0.256 nan 8.290 nan 0.000 0.531 311 K N -1.198 119.170 120.400 -0.053 0.000 2.099 311 K HA 0.276 4.593 4.320 -0.004 0.000 0.203 311 K C 1.035 177.703 176.600 0.113 0.000 1.047 311 K CA 0.490 56.719 56.287 -0.097 0.000 0.963 311 K CB 0.187 32.395 32.500 -0.487 0.000 0.759 311 K HN 0.309 nan 8.250 nan 0.000 0.451 312 L N 2.707 124.039 121.223 0.182 0.000 2.278 312 L HA 0.125 4.463 4.340 -0.004 0.000 0.287 312 L C -0.968 176.028 176.870 0.209 0.000 1.072 312 L CA -0.127 54.899 54.840 0.310 0.000 0.819 312 L CB 0.518 42.809 42.059 0.386 0.000 1.176 312 L HN -0.135 nan 8.230 nan 0.000 0.435 313 K N 7.144 127.619 120.400 0.125 0.000 2.227 313 K HA 0.431 4.748 4.320 -0.004 0.000 0.280 313 K C -0.641 175.940 176.600 -0.033 0.000 1.041 313 K CA -0.145 56.179 56.287 0.061 0.000 0.905 313 K CB 1.309 33.835 32.500 0.043 0.000 1.068 313 K HN 0.601 nan 8.250 nan 0.000 0.470 314 I N 3.987 124.481 120.570 -0.127 0.000 2.330 314 I HA 0.187 4.354 4.170 -0.004 0.000 0.289 314 I C 0.099 176.064 176.117 -0.254 0.000 1.001 314 I CA -0.786 60.303 61.300 -0.351 0.000 1.193 314 I CB 0.970 38.419 38.000 -0.918 0.000 1.345 314 I HN 0.102 nan 8.210 nan 0.000 0.461 315 K N 6.925 127.218 120.400 -0.179 0.000 2.207 315 K HA 0.578 4.896 4.320 -0.004 0.000 0.255 315 K C -0.520 176.030 176.600 -0.083 0.000 0.941 315 K CA -0.548 55.681 56.287 -0.097 0.000 0.825 315 K CB 2.257 34.716 32.500 -0.068 0.000 1.119 315 K HN 0.722 nan 8.250 nan 0.000 0.430 316 E N -0.239 119.944 120.200 -0.028 0.000 2.413 316 E HA 0.485 4.833 4.350 -0.004 0.000 0.277 316 E C -1.188 175.413 176.600 0.003 0.000 0.958 316 E CA -0.896 55.500 56.400 -0.007 0.000 0.779 316 E CB 1.634 31.348 29.700 0.025 0.000 1.278 316 E HN 0.193 nan 8.360 nan 0.000 0.456 317 T N 1.308 115.863 114.554 0.002 0.000 2.833 317 T HA 0.382 4.729 4.350 -0.004 0.000 0.297 317 T C -0.861 173.845 174.700 0.009 0.000 1.015 317 T CA -0.559 61.543 62.100 0.005 0.000 0.963 317 T CB 1.093 69.960 68.868 -0.001 0.000 0.955 317 T HN 0.333 nan 8.240 nan 0.000 0.449 318 V N 4.723 124.648 119.914 0.018 0.000 2.398 318 V HA 0.547 4.665 4.120 -0.004 0.000 0.286 318 V C -0.152 175.954 176.094 0.019 0.000 1.026 318 V CA -0.885 61.433 62.300 0.030 0.000 0.868 318 V CB 1.429 33.287 31.823 0.057 0.000 0.982 318 V HN 0.778 nan 8.190 nan 0.000 0.443 319 I N 4.940 125.514 120.570 0.007 0.000 2.412 319 I HA 0.523 4.691 4.170 -0.004 0.000 0.296 319 I C -0.120 175.986 176.117 -0.018 0.000 0.987 319 I CA -0.033 61.261 61.300 -0.011 0.000 1.180 319 I CB 1.597 39.580 38.000 -0.027 0.000 1.340 319 I HN 0.544 nan 8.210 nan 0.000 0.455 320 N N 5.437 124.123 118.700 -0.022 0.000 2.479 320 N HA 0.688 5.425 4.740 -0.004 0.000 0.285 320 N C -0.376 175.102 175.510 -0.055 0.000 1.075 320 N CA 0.212 53.241 53.050 -0.036 0.000 0.967 320 N CB 1.564 40.035 38.487 -0.026 0.000 1.137 320 N HN 0.959 nan 8.380 nan 0.000 0.472 321 G N 0.475 109.229 108.800 -0.076 0.000 3.055 321 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.686 321 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.686 321 G C 0.446 175.284 174.900 -0.103 0.000 1.087 321 G CA -0.665 44.388 45.100 -0.078 0.000 0.779 321 G HN 0.488 nan 8.290 nan 0.000 0.599 322 L N 1.322 122.483 121.223 -0.104 0.000 2.127 322 L HA -0.024 4.314 4.340 -0.004 0.000 0.211 322 L C 2.898 179.709 176.870 -0.098 0.000 1.089 322 L CA 2.854 57.620 54.840 -0.124 0.000 0.757 322 L CB -0.198 41.815 42.059 -0.077 0.000 0.899 322 L HN 0.875 nan 8.230 nan 0.000 0.434 323 E N -1.368 118.796 120.200 -0.059 0.000 2.333 323 E HA -0.227 4.121 4.350 -0.004 0.000 0.198 323 E C 0.702 177.278 176.600 -0.040 0.000 1.007 323 E CA 1.080 57.461 56.400 -0.032 0.000 0.845 323 E CB -0.609 29.081 29.700 -0.017 0.000 0.766 323 E HN 0.585 nan 8.360 nan 0.000 0.507 324 N N 0.073 118.728 118.700 -0.075 0.000 2.235 324 N HA 0.096 4.833 4.740 -0.004 0.000 0.209 324 N C 1.206 176.632 175.510 -0.140 0.000 1.122 324 N CA -0.052 52.952 53.050 -0.077 0.000 0.845 324 N CB 0.201 38.651 38.487 -0.062 0.000 1.004 324 N HN 0.124 nan 8.380 nan 0.000 0.499 325 M N 0.185 119.643 119.600 -0.237 0.000 2.080 325 M HA -0.054 4.423 4.480 -0.004 0.000 0.260 325 M C 2.202 178.294 176.300 -0.347 0.000 1.068 325 M CA 1.280 56.314 55.300 -0.444 0.000 1.109 325 M CB -1.580 30.580 32.600 -0.733 0.000 1.342 325 M HN 0.118 nan 8.290 nan 0.000 0.405 326 G N -0.403 108.241 108.800 -0.261 0.000 2.418 326 G HA2 -0.054 3.903 3.960 -0.004 0.000 0.217 326 G HA3 -0.054 3.903 3.960 -0.004 0.000 0.217 326 G C 1.668 176.630 174.900 0.103 0.000 1.158 326 G CA 1.274 46.300 45.100 -0.123 0.000 0.771 326 G HN 0.560 nan 8.290 nan 0.000 0.545 327 A N 1.156 124.010 122.820 0.056 0.000 1.902 327 A HA 0.264 4.582 4.320 -0.004 0.000 0.217 327 A C 2.809 180.417 177.584 0.040 0.000 1.181 327 A CA 2.248 54.321 52.037 0.060 0.000 0.623 327 A CB -0.758 18.259 19.000 0.029 0.000 0.818 327 A HN 0.775 nan 8.150 nan 0.000 0.443 328 A N -1.232 121.588 122.820 0.000 0.000 1.902 328 A HA -0.052 4.266 4.320 -0.004 0.000 0.217 328 A C 2.090 179.709 177.584 0.058 0.000 1.181 328 A CA 1.527 53.562 52.037 -0.003 0.000 0.623 328 A CB -0.709 18.254 19.000 -0.062 0.000 0.818 328 A HN 0.679 nan 8.150 nan 0.000 0.443 329 F N 0.190 120.117 119.950 -0.039 0.000 2.102 329 F HA -0.204 4.321 4.527 -0.004 0.000 0.298 329 F C 2.596 178.461 175.800 0.108 0.000 1.105 329 F CA 2.155 60.189 58.000 0.057 0.000 1.239 329 F CB -0.095 38.968 39.000 0.106 0.000 0.991 329 F HN 0.268 nan 8.300 nan 0.000 0.474 330 Q N 0.251 120.091 119.800 0.067 0.000 2.096 330 Q HA -0.226 4.112 4.340 -0.004 0.000 0.204 330 Q C 2.406 178.361 176.000 -0.075 0.000 0.982 330 Q CA 2.001 57.795 55.803 -0.016 0.000 0.850 330 Q CB -0.651 28.155 28.738 0.114 0.000 0.901 330 Q HN 0.476 nan 8.270 nan 0.000 0.422 331 S N 0.002 115.683 115.700 -0.033 0.000 2.359 331 S HA -0.140 4.327 4.470 -0.004 0.000 0.224 331 S C 1.926 176.491 174.600 -0.058 0.000 1.035 331 S CA 1.569 59.751 58.200 -0.031 0.000 1.018 331 S CB -0.319 62.874 63.200 -0.011 0.000 0.876 331 S HN 0.490 nan 8.310 nan 0.000 0.448 332 M N 0.575 120.127 119.600 -0.080 0.000 2.117 332 M HA -0.044 4.434 4.480 -0.004 0.000 0.262 332 M C 1.761 177.991 176.300 -0.117 0.000 1.065 332 M CA 1.703 56.958 55.300 -0.074 0.000 1.114 332 M CB -0.813 31.766 32.600 -0.036 0.000 1.361 332 M HN 0.335 nan 8.290 nan 0.000 0.408 333 M N 0.281 119.734 119.600 -0.245 0.000 2.374 333 M HA -0.075 4.402 4.480 -0.004 0.000 0.264 333 M C 1.576 177.820 176.300 -0.093 0.000 1.067 333 M CA 1.699 56.867 55.300 -0.220 0.000 1.103 333 M CB -1.538 30.834 32.600 -0.380 0.000 1.402 333 M HN 0.479 nan 8.290 nan 0.000 0.444 334 T N -3.882 110.631 114.554 -0.068 0.000 3.176 334 T HA 0.478 4.826 4.350 -0.004 0.000 0.263 334 T C 1.155 175.852 174.700 -0.005 0.000 1.021 334 T CA 0.385 62.474 62.100 -0.019 0.000 0.905 334 T CB 0.063 68.924 68.868 -0.012 0.000 1.057 334 T HN 0.533 nan 8.240 nan 0.000 0.558 335 G N 0.517 109.311 108.800 -0.009 0.000 2.143 335 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.249 335 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.249 335 G C 1.066 175.961 174.900 -0.009 0.000 0.981 335 G CA -0.052 45.049 45.100 0.002 0.000 0.665 335 G HN 0.901 nan 8.290 nan 0.000 0.528 336 G N 0.525 109.316 108.800 -0.014 0.000 2.471 336 G HA2 0.043 4.001 3.960 -0.004 0.000 0.219 336 G HA3 0.043 4.001 3.960 -0.004 0.000 0.219 336 G C 0.794 175.686 174.900 -0.012 0.000 1.125 336 G CA 0.895 45.987 45.100 -0.013 0.000 0.775 336 G HN 1.011 nan 8.290 nan 0.000 0.548 337 N N 0.344 119.037 118.700 -0.011 0.000 2.499 337 N HA 0.289 5.027 4.740 -0.004 0.000 0.281 337 N C -0.882 174.619 175.510 -0.015 0.000 1.098 337 N CA -0.394 52.650 53.050 -0.009 0.000 0.979 337 N CB 1.833 40.319 38.487 -0.002 0.000 1.121 337 N HN 0.033 nan 8.380 nan 0.000 0.466 338 I N 1.213 121.772 120.570 -0.019 0.000 2.339 338 I HA 0.353 4.521 4.170 -0.004 0.000 0.290 338 I C 1.240 177.339 176.117 -0.031 0.000 0.994 338 I CA -0.255 61.026 61.300 -0.030 0.000 1.191 338 I CB 0.997 38.977 38.000 -0.034 0.000 1.343 338 I HN 0.909 nan 8.210 nan 0.000 0.458 339 G N 5.721 114.498 108.800 -0.038 0.000 2.569 339 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.259 339 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.259 339 G C -0.174 174.714 174.900 -0.020 0.000 1.263 339 G CA -0.295 44.781 45.100 -0.040 0.000 0.928 339 G HN 0.678 nan 8.290 nan 0.000 0.572 340 K N 0.519 120.905 120.400 -0.024 0.000 2.379 340 K HA 0.515 4.832 4.320 -0.004 0.000 0.284 340 K C 0.393 176.998 176.600 0.008 0.000 1.044 340 K CA 0.157 56.443 56.287 -0.001 0.000 0.974 340 K CB 1.043 33.537 32.500 -0.011 0.000 0.962 340 K HN 0.696 nan 8.250 nan 0.000 0.474 341 Q N 4.519 124.334 119.800 0.025 0.000 2.293 341 Q HA 0.274 4.611 4.340 -0.004 0.000 0.263 341 Q C -0.911 175.100 176.000 0.019 0.000 1.002 341 Q CA 0.091 55.907 55.803 0.021 0.000 0.910 341 Q CB 0.407 29.164 28.738 0.032 0.000 1.185 341 Q HN 0.542 nan 8.270 nan 0.000 0.401 342 I N 4.317 124.891 120.570 0.006 0.000 2.689 342 I HA 0.412 4.580 4.170 -0.004 0.000 0.299 342 I C -0.892 175.227 176.117 0.005 0.000 1.059 342 I CA -0.923 60.380 61.300 0.006 0.000 1.055 342 I CB 2.094 40.091 38.000 -0.005 0.000 1.243 342 I HN 0.358 nan 8.210 nan 0.000 0.425 343 V N 4.048 123.952 119.914 -0.017 0.000 2.378 343 V HA 0.249 4.367 4.120 -0.004 0.000 0.288 343 V C -0.041 176.052 176.094 -0.001 0.000 1.016 343 V CA -0.703 61.563 62.300 -0.057 0.000 0.840 343 V CB 1.788 33.493 31.823 -0.196 0.000 0.994 343 V HN 0.901 nan 8.190 nan 0.000 0.431 344 C N 6.763 126.074 119.300 0.017 0.000 2.464 344 C HA 0.392 4.849 4.460 -0.004 0.000 0.370 344 C C 1.551 176.414 174.990 -0.212 0.000 1.267 344 C CA -0.343 58.600 59.018 -0.124 0.000 1.781 344 C CB -0.942 26.774 27.740 -0.040 0.000 2.431 344 C HN 0.789 nan 8.230 nan 0.000 0.556 345 I N 4.154 124.542 120.570 -0.304 0.000 3.081 345 I HA 0.104 4.272 4.170 -0.004 0.000 0.274 345 I C 1.488 177.500 176.117 -0.175 0.000 1.178 345 I CA 0.887 62.060 61.300 -0.211 0.000 1.460 345 I CB -0.924 36.957 38.000 -0.199 0.000 1.137 345 I HN 0.681 nan 8.210 nan 0.000 0.443 346 S N 1.119 116.681 115.700 -0.230 0.000 2.448 346 S HA 0.438 4.906 4.470 -0.004 0.000 0.320 346 S C 1.052 175.578 174.600 -0.124 0.000 1.071 346 S CA 0.203 58.315 58.200 -0.147 0.000 1.113 346 S CB 1.040 64.166 63.200 -0.124 0.000 0.972 346 S HN 0.361 nan 8.310 nan 0.000 0.465 347 E N 3.264 123.423 120.200 -0.070 0.000 2.338 347 E HA -0.042 4.305 4.350 -0.004 0.000 0.197 347 E C 1.739 178.335 176.600 -0.007 0.000 1.007 347 E CA 1.510 57.886 56.400 -0.041 0.000 0.849 347 E CB -1.346 28.337 29.700 -0.028 0.000 0.774 347 E HN 0.985 nan 8.360 nan 0.000 0.506 348 E N 0.293 120.498 120.200 0.009 0.000 2.204 348 E HA 0.013 4.360 4.350 -0.004 0.000 0.194 348 E C 1.840 178.529 176.600 0.149 0.000 0.989 348 E CA 1.235 57.678 56.400 0.072 0.000 0.824 348 E CB -0.253 29.489 29.700 0.070 0.000 0.756 348 E HN 0.550 nan 8.360 nan 0.000 0.477 349 I N 0.066 120.678 120.570 0.071 0.000 3.956 349 I HA 0.354 4.522 4.170 -0.004 0.000 0.333 349 I C 1.485 177.655 176.117 0.087 0.000 1.302 349 I CA -0.272 61.099 61.300 0.119 0.000 1.122 349 I CB -0.783 37.206 38.000 -0.018 0.000 1.013 349 I HN 0.288 nan 8.210 nan 0.000 0.405 350 A N 1.386 124.223 122.820 0.028 0.000 2.448 350 A HA 0.146 4.463 4.320 -0.004 0.000 0.239 350 A C 1.061 178.667 177.584 0.035 0.000 1.080 350 A CA 0.213 52.265 52.037 0.024 0.000 0.779 350 A CB 0.092 19.089 19.000 -0.004 0.000 1.026 350 A HN 0.480 nan 8.150 nan 0.000 0.499 351 E N 0.341 120.566 120.200 0.042 0.000 3.070 351 E HA -0.205 4.142 4.350 -0.004 0.000 0.285 351 E C -0.124 176.492 176.600 0.027 0.000 0.972 351 E CA 0.990 57.407 56.400 0.027 0.000 0.915 351 E CB -2.171 27.530 29.700 0.002 0.000 1.466 351 E HN 0.878 nan 8.360 nan 0.000 0.432 352 N N -0.940 117.792 118.700 0.054 0.000 2.721 352 N HA -0.245 4.493 4.740 -0.004 0.000 0.249 352 N C 0.950 176.454 175.510 -0.010 0.000 1.072 352 N CA 1.076 54.146 53.050 0.033 0.000 0.710 352 N CB -1.317 37.192 38.487 0.037 0.000 0.993 352 N HN 0.284 nan 8.380 nan 0.000 0.547 353 L N -0.722 120.486 121.223 -0.025 0.000 2.042 353 L HA -0.080 4.258 4.340 -0.004 0.000 0.210 353 L C 0.743 177.439 176.870 -0.291 0.000 1.076 353 L CA 1.819 56.552 54.840 -0.179 0.000 0.749 353 L CB -0.238 41.658 42.059 -0.272 0.000 0.893 353 L HN 0.313 nan 8.230 nan 0.000 0.432 354 Y N 0.000 120.269 120.300 -0.051 0.000 2.660 354 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 354 Y CA 0.000 58.060 58.100 -0.066 0.000 1.940 354 Y CB 0.000 38.429 38.460 -0.052 0.000 1.050 354 Y HN 0.000 nan 8.280 nan 0.000 0.758