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 1zdw_1_A DATA FIRST_RESID 3 DATA SEQUENCE EAADVERVYA AMEEAAGLLG VACARDKIYP LLSTFQDTLV EGGSVVVFSM DATA SEQUENCE ASGRHSTELD FSISVPTSHG DPYATVVEKG LFPATGHPVD DLLADTQKHL DATA SEQUENCE PVSMFAIDGE VTGGFKKTYA FFPTDNMPGV AELSAIPSMP PAVAENAELF DATA SEQUENCE ARYGLDKVQM TSMDYKKRQV NLYFSELSAQ TLEAESVLAL VRELGLHVPN DATA SEQUENCE ELGLKFCKRS FSVYPTLNWE TGKIDRLCFA VISNDPTLVP SSDEGDIEKF DATA SEQUENCE HNYATKAPYA YVGEKRTLVY GLTLSPKEEY YKLGAYYHIT DVQRGLLKAF DATA SEQUENCE D 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.622 176.600 0.037 0.000 1.382 3 E CA 0.000 56.421 56.400 0.035 0.000 0.976 3 E CB 0.000 29.726 29.700 0.044 0.000 0.812 4 A N 3.756 126.598 122.820 0.037 0.000 2.024 4 A HA 0.024 4.342 4.320 -0.003 0.000 0.220 4 A C 1.991 179.612 177.584 0.062 0.000 1.164 4 A CA 2.125 54.190 52.037 0.048 0.000 0.643 4 A CB -0.569 18.465 19.000 0.057 0.000 0.806 4 A HN 0.753 nan 8.150 nan 0.000 0.451 5 A N 0.210 123.066 122.820 0.060 0.000 1.873 5 A HA -0.164 4.154 4.320 -0.003 0.000 0.215 5 A C 1.779 179.412 177.584 0.082 0.000 1.186 5 A CA 1.693 53.771 52.037 0.070 0.000 0.616 5 A CB -0.492 18.544 19.000 0.060 0.000 0.823 5 A HN 0.472 nan 8.150 nan 0.000 0.442 6 D N -0.064 120.385 120.400 0.080 0.000 2.144 6 D HA -0.105 4.533 4.640 -0.003 0.000 0.199 6 D C 2.129 178.478 176.300 0.082 0.000 0.984 6 D CA 1.472 55.535 54.000 0.105 0.000 0.834 6 D CB -0.459 40.410 40.800 0.114 0.000 0.955 6 D HN 0.237 nan 8.370 nan 0.000 0.465 7 V N 1.622 121.551 119.914 0.026 0.000 2.255 7 V HA -0.265 3.853 4.120 -0.003 0.000 0.247 7 V C 2.331 178.413 176.094 -0.020 0.000 1.051 7 V CA 1.845 64.098 62.300 -0.079 0.000 1.018 7 V CB -0.619 31.071 31.823 -0.222 0.000 0.641 7 V HN 0.193 nan 8.190 nan 0.000 0.445 8 E N -0.099 120.153 120.200 0.086 0.000 2.085 8 E HA -0.278 4.070 4.350 -0.003 0.000 0.194 8 E C 2.410 179.106 176.600 0.161 0.000 0.994 8 E CA 1.522 58.041 56.400 0.198 0.000 0.801 8 E CB -0.278 29.531 29.700 0.182 0.000 0.743 8 E HN 0.477 nan 8.360 nan 0.000 0.453 9 R N 0.903 121.477 120.500 0.123 0.000 2.073 9 R HA -0.151 4.187 4.340 -0.003 0.000 0.234 9 R C 2.297 178.644 176.300 0.079 0.000 1.134 9 R CA 1.370 57.543 56.100 0.122 0.000 0.952 9 R CB -0.267 30.133 30.300 0.167 0.000 0.850 9 R HN 0.040 nan 8.270 nan 0.000 0.433 10 V N 0.346 120.308 119.914 0.080 0.000 2.295 10 V HA -0.266 3.852 4.120 -0.003 0.000 0.246 10 V C 2.051 178.107 176.094 -0.062 0.000 1.049 10 V CA 1.969 64.259 62.300 -0.016 0.000 1.024 10 V CB -0.737 31.109 31.823 0.039 0.000 0.648 10 V HN 0.410 nan 8.190 nan 0.000 0.447 11 Y N 1.289 121.520 120.300 -0.114 0.000 2.128 11 Y HA -0.252 4.296 4.550 -0.004 0.000 0.284 11 Y C 2.393 178.214 175.900 -0.132 0.000 1.154 11 Y CA 1.494 59.521 58.100 -0.121 0.000 1.149 11 Y CB -0.740 37.730 38.460 0.016 0.000 0.976 11 Y HN 0.163 nan 8.280 nan 0.000 0.505 12 A N 0.343 123.107 122.820 -0.094 0.000 1.908 12 A HA -0.191 4.127 4.320 -0.003 0.000 0.218 12 A C 2.452 179.871 177.584 -0.276 0.000 1.181 12 A CA 2.253 54.191 52.037 -0.165 0.000 0.627 12 A CB -1.546 17.438 19.000 -0.026 0.000 0.818 12 A HN 0.598 nan 8.150 nan 0.000 0.445 13 A N -1.008 121.639 122.820 -0.287 0.000 1.933 13 A HA -0.108 4.210 4.320 -0.003 0.000 0.218 13 A C 2.266 179.508 177.584 -0.569 0.000 1.175 13 A CA 1.814 53.636 52.037 -0.358 0.000 0.628 13 A CB -0.502 18.130 19.000 -0.614 0.000 0.814 13 A HN 0.599 nan 8.150 nan 0.000 0.444 14 M N -0.564 118.575 119.600 -0.768 0.000 2.086 14 M HA -0.188 4.290 4.480 -0.003 0.000 0.261 14 M C 1.984 177.819 176.300 -0.775 0.000 1.067 14 M CA 1.982 56.575 55.300 -1.178 0.000 1.116 14 M CB -0.260 31.787 32.600 -0.921 0.000 1.348 14 M HN 0.534 nan 8.290 nan 0.000 0.407 15 E N -0.206 119.595 120.200 -0.665 0.000 2.118 15 E HA -0.269 4.079 4.350 -0.003 0.000 0.195 15 E C 1.855 178.270 176.600 -0.309 0.000 0.992 15 E CA 1.492 57.610 56.400 -0.470 0.000 0.804 15 E CB -0.175 29.258 29.700 -0.444 0.000 0.741 15 E HN 0.611 nan 8.360 nan 0.000 0.458 16 E N 0.445 120.471 120.200 -0.290 0.000 2.051 16 E HA -0.196 4.152 4.350 -0.003 0.000 0.192 16 E C 2.048 178.564 176.600 -0.140 0.000 0.991 16 E CA 0.954 57.249 56.400 -0.175 0.000 0.799 16 E CB -0.036 29.580 29.700 -0.140 0.000 0.748 16 E HN 0.216 nan 8.360 nan 0.000 0.449 17 A N 1.089 123.782 122.820 -0.212 0.000 1.902 17 A HA -0.101 4.217 4.320 -0.003 0.000 0.217 17 A C 2.357 179.943 177.584 0.003 0.000 1.181 17 A CA 1.773 53.777 52.037 -0.055 0.000 0.623 17 A CB -0.700 18.210 19.000 -0.150 0.000 0.818 17 A HN 0.400 nan 8.150 nan 0.000 0.443 18 A N -0.454 122.275 122.820 -0.151 0.000 1.898 18 A HA 0.149 4.467 4.320 -0.003 0.000 0.216 18 A C 2.422 179.966 177.584 -0.067 0.000 1.181 18 A CA 1.834 53.804 52.037 -0.111 0.000 0.620 18 A CB -1.414 17.489 19.000 -0.162 0.000 0.819 18 A HN 0.749 nan 8.150 nan 0.000 0.442 19 G N 0.064 108.818 108.800 -0.077 0.000 2.469 19 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.220 19 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.220 19 G C 1.494 176.387 174.900 -0.011 0.000 1.136 19 G CA 1.102 46.173 45.100 -0.047 0.000 0.759 19 G HN 0.456 nan 8.290 nan 0.000 0.562 20 L N -0.312 120.925 121.223 0.022 0.000 2.191 20 L HA 0.028 4.366 4.340 -0.003 0.000 0.212 20 L C 2.397 179.293 176.870 0.044 0.000 1.103 20 L CA 0.570 55.449 54.840 0.066 0.000 0.769 20 L CB -0.192 41.965 42.059 0.163 0.000 0.908 20 L HN 0.214 nan 8.230 nan 0.000 0.438 21 L N -1.029 120.195 121.223 0.002 0.000 2.640 21 L HA 0.267 4.605 4.340 -0.003 0.000 0.230 21 L C 1.281 178.131 176.870 -0.035 0.000 1.123 21 L CA 0.348 55.160 54.840 -0.048 0.000 0.900 21 L CB -0.024 41.964 42.059 -0.118 0.000 1.146 21 L HN 0.373 nan 8.230 nan 0.000 0.484 22 G N 1.136 109.922 108.800 -0.024 0.000 2.182 22 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.248 22 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.248 22 G C -0.111 174.774 174.900 -0.025 0.000 1.042 22 G CA 0.067 45.155 45.100 -0.020 0.000 0.775 22 G HN 0.114 nan 8.290 nan 0.000 0.501 23 V N 0.114 120.007 119.914 -0.035 0.000 2.513 23 V HA 0.838 4.956 4.120 -0.003 0.000 0.299 23 V C 0.685 176.757 176.094 -0.037 0.000 1.035 23 V CA -0.351 61.930 62.300 -0.032 0.000 0.889 23 V CB 1.765 33.567 31.823 -0.035 0.000 0.988 23 V HN 1.132 nan 8.190 nan 0.000 0.440 24 A N 3.258 126.065 122.820 -0.021 0.000 2.306 24 A HA 0.577 4.895 4.320 -0.003 0.000 0.314 24 A C -0.165 177.416 177.584 -0.005 0.000 1.164 24 A CA -0.308 51.718 52.037 -0.019 0.000 0.822 24 A CB 0.540 19.538 19.000 -0.003 0.000 1.130 24 A HN 0.870 nan 8.150 nan 0.000 0.496 25 C N 2.028 121.319 119.300 -0.014 0.000 2.369 25 C HA 0.596 5.054 4.460 -0.003 0.000 0.358 25 C C 1.161 176.217 174.990 0.110 0.000 1.274 25 C CA -0.256 58.780 59.018 0.030 0.000 1.935 25 C CB 0.133 27.839 27.740 -0.055 0.000 2.431 25 C HN 0.905 nan 8.230 nan 0.000 0.545 26 A N 3.946 126.844 122.820 0.130 0.000 2.650 26 A HA 0.263 4.581 4.320 -0.003 0.000 0.320 26 A C 1.585 179.262 177.584 0.155 0.000 1.466 26 A CA -0.261 51.850 52.037 0.123 0.000 1.099 26 A CB -0.282 18.783 19.000 0.108 0.000 1.136 26 A HN 1.020 nan 8.150 nan 0.000 0.532 27 R N 1.479 122.074 120.500 0.158 0.000 2.117 27 R HA -0.179 4.159 4.340 -0.003 0.000 0.243 27 R C 0.710 177.026 176.300 0.026 0.000 1.143 27 R CA 2.105 58.245 56.100 0.068 0.000 0.968 27 R CB -0.011 30.258 30.300 -0.051 0.000 0.863 27 R HN 0.753 nan 8.270 nan 0.000 0.444 28 D N -0.053 120.368 120.400 0.036 0.000 2.263 28 D HA -0.142 4.496 4.640 -0.003 0.000 0.208 28 D C 1.293 177.642 176.300 0.082 0.000 0.971 28 D CA 1.243 55.266 54.000 0.039 0.000 0.867 28 D CB 0.136 40.955 40.800 0.032 0.000 0.929 28 D HN 0.388 nan 8.370 nan 0.000 0.492 29 K N -0.420 120.050 120.400 0.117 0.000 2.335 29 K HA 0.100 4.418 4.320 -0.003 0.000 0.195 29 K C 1.785 178.507 176.600 0.203 0.000 1.058 29 K CA -0.032 56.353 56.287 0.163 0.000 0.988 29 K CB 0.970 33.577 32.500 0.179 0.000 0.880 29 K HN 0.013 nan 8.250 nan 0.000 0.513 30 I N -0.147 120.532 120.570 0.182 0.000 2.556 30 I HA -0.119 4.049 4.170 -0.003 0.000 0.251 30 I C 2.011 178.173 176.117 0.074 0.000 1.105 30 I CA 1.152 62.550 61.300 0.163 0.000 1.436 30 I CB -1.025 37.095 38.000 0.200 0.000 1.139 30 I HN 0.047 nan 8.210 nan 0.000 0.438 31 Y N 2.105 122.311 120.300 -0.157 0.000 2.165 31 Y HA -0.167 4.381 4.550 -0.004 0.000 0.286 31 Y C -0.285 175.578 175.900 -0.061 0.000 1.155 31 Y CA 2.397 60.373 58.100 -0.205 0.000 1.164 31 Y CB -1.752 36.523 38.460 -0.308 0.000 0.978 31 Y HN 0.142 nan 8.280 nan 0.000 0.513 32 P HA -0.204 nan 4.420 nan 0.000 0.216 32 P C 1.671 179.019 177.300 0.081 0.000 1.150 32 P CA 1.385 64.538 63.100 0.088 0.000 0.837 32 P CB -0.053 31.700 31.700 0.089 0.000 0.786 33 L N -1.213 120.093 121.223 0.137 0.000 2.072 33 L HA -0.073 4.265 4.340 -0.003 0.000 0.205 33 L C 2.145 179.168 176.870 0.256 0.000 1.079 33 L CA 1.642 56.625 54.840 0.240 0.000 0.752 33 L CB -1.149 41.109 42.059 0.332 0.000 0.906 33 L HN -0.127 nan 8.230 nan 0.000 0.436 34 L N -1.637 119.641 121.223 0.092 0.000 2.093 34 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 34 L C 2.444 179.309 176.870 -0.008 0.000 1.085 34 L CA 1.093 55.949 54.840 0.028 0.000 0.755 34 L CB -0.761 41.194 42.059 -0.173 0.000 0.904 34 L HN 0.189 nan 8.230 nan 0.000 0.435 35 S N -0.543 115.103 115.700 -0.090 0.000 2.356 35 S HA -0.174 4.294 4.470 -0.003 0.000 0.223 35 S C 2.033 176.605 174.600 -0.046 0.000 1.032 35 S CA 1.876 60.031 58.200 -0.076 0.000 1.005 35 S CB -0.354 62.817 63.200 -0.048 0.000 0.867 35 S HN 0.425 nan 8.310 nan 0.000 0.449 36 T N 1.167 115.688 114.554 -0.055 0.000 2.759 36 T HA -0.048 4.300 4.350 -0.003 0.000 0.269 36 T C 0.650 175.125 174.700 -0.375 0.000 1.042 36 T CA 1.132 63.091 62.100 -0.234 0.000 1.140 36 T CB -0.315 68.371 68.868 -0.303 0.000 0.864 36 T HN 0.381 nan 8.240 nan 0.000 0.455 37 F N 1.470 121.441 119.950 0.036 0.000 2.850 37 F HA 0.259 4.783 4.527 -0.004 0.000 0.306 37 F C 1.848 177.696 175.800 0.080 0.000 1.162 37 F CA -0.931 57.121 58.000 0.087 0.000 1.327 37 F CB -0.261 38.809 39.000 0.116 0.000 0.953 37 F HN 0.175 nan 8.300 nan 0.000 0.507 38 Q N -0.530 119.347 119.800 0.128 0.000 2.234 38 Q HA -0.197 4.141 4.340 -0.003 0.000 0.206 38 Q C 0.737 176.813 176.000 0.126 0.000 0.980 38 Q CA 1.882 57.741 55.803 0.093 0.000 0.869 38 Q CB -0.251 28.501 28.738 0.024 0.000 0.912 38 Q HN 0.274 nan 8.270 nan 0.000 0.436 39 D N 1.220 121.710 120.400 0.149 0.000 2.312 39 D HA -0.091 4.547 4.640 -0.003 0.000 0.211 39 D C 1.819 178.293 176.300 0.289 0.000 0.964 39 D CA 1.771 55.883 54.000 0.188 0.000 0.877 39 D CB 0.093 40.963 40.800 0.116 0.000 0.924 39 D HN 0.606 nan 8.370 nan 0.000 0.515 40 T N -1.864 112.875 114.554 0.308 0.000 3.067 40 T HA 0.073 4.421 4.350 -0.003 0.000 0.257 40 T C 1.989 176.791 174.700 0.169 0.000 1.105 40 T CA -0.023 62.201 62.100 0.206 0.000 1.104 40 T CB -0.297 68.680 68.868 0.182 0.000 0.925 40 T HN 0.082 nan 8.240 nan 0.000 0.498 41 L N 1.905 123.239 121.223 0.185 0.000 2.622 41 L HA 0.194 4.532 4.340 -0.003 0.000 0.233 41 L C 0.293 177.309 176.870 0.244 0.000 1.156 41 L CA -0.229 54.734 54.840 0.205 0.000 0.866 41 L CB -0.519 41.637 42.059 0.161 0.000 0.980 41 L HN 0.178 nan 8.230 nan 0.000 0.448 42 V N 0.421 120.434 119.914 0.166 0.000 2.555 42 V HA 0.023 4.141 4.120 -0.003 0.000 0.286 42 V C 0.766 176.880 176.094 0.034 0.000 1.044 42 V CA -0.533 61.831 62.300 0.106 0.000 1.026 42 V CB 0.921 32.786 31.823 0.070 0.000 0.981 42 V HN 0.245 nan 8.190 nan 0.000 0.480 43 E N 2.240 122.398 120.200 -0.070 0.000 2.425 43 E HA 0.410 4.758 4.350 -0.003 0.000 0.258 43 E C 1.071 177.558 176.600 -0.189 0.000 1.151 43 E CA 0.961 57.168 56.400 -0.322 0.000 0.958 43 E CB 0.634 30.136 29.700 -0.331 0.000 0.968 43 E HN 0.956 nan 8.360 nan 0.000 0.451 44 G N 0.882 109.549 108.800 -0.221 0.000 2.472 44 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.217 44 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.217 44 G C 0.596 175.422 174.900 -0.123 0.000 2.125 44 G CA -0.223 44.796 45.100 -0.134 0.000 1.637 44 G HN 0.729 nan 8.290 nan 0.000 0.548 45 G N 0.973 109.715 108.800 -0.097 0.000 4.044 45 G HA2 0.559 4.517 3.960 -0.003 0.000 0.297 45 G HA3 0.559 4.517 3.960 -0.003 0.000 0.297 45 G C 0.255 175.101 174.900 -0.091 0.000 1.101 45 G CA 1.630 46.673 45.100 -0.095 0.000 0.884 45 G HN 1.488 nan 8.290 nan 0.000 0.538 46 S N -0.221 115.438 115.700 -0.068 0.000 2.537 46 S HA 0.731 5.199 4.470 -0.003 0.000 0.301 46 S C -0.712 173.908 174.600 0.035 0.000 1.092 46 S CA -0.506 57.693 58.200 -0.002 0.000 1.048 46 S CB 2.263 65.536 63.200 0.122 0.000 1.053 46 S HN 0.063 nan 8.310 nan 0.000 0.501 47 V N 3.664 123.582 119.914 0.006 0.000 2.540 47 V HA 0.666 4.784 4.120 -0.003 0.000 0.302 47 V C -0.861 175.209 176.094 -0.040 0.000 1.035 47 V CA -0.576 61.733 62.300 0.015 0.000 0.873 47 V CB 1.623 33.426 31.823 -0.034 0.000 0.992 47 V HN 0.827 nan 8.190 nan 0.000 0.428 48 V N 5.292 125.157 119.914 -0.081 0.000 2.569 48 V HA 0.579 4.697 4.120 -0.003 0.000 0.301 48 V C -0.655 175.155 176.094 -0.474 0.000 1.044 48 V CA -0.525 61.619 62.300 -0.261 0.000 0.874 48 V CB 2.164 33.803 31.823 -0.306 0.000 1.002 48 V HN 0.610 nan 8.190 nan 0.000 0.424 49 V N 4.660 124.235 119.914 -0.564 0.000 2.656 49 V HA 0.609 4.727 4.120 -0.003 0.000 0.307 49 V C -1.149 174.739 176.094 -0.343 0.000 1.051 49 V CA -0.598 61.338 62.300 -0.607 0.000 0.893 49 V CB 2.052 33.451 31.823 -0.706 0.000 0.999 49 V HN 0.646 nan 8.190 nan 0.000 0.426 50 F N 1.761 121.733 119.950 0.037 0.000 2.403 50 F HA 0.634 5.160 4.527 -0.003 0.000 0.355 50 F C 0.544 176.461 175.800 0.195 0.000 1.119 50 F CA -0.766 57.316 58.000 0.136 0.000 1.007 50 F CB 1.822 40.912 39.000 0.150 0.000 1.194 50 F HN 0.381 nan 8.300 nan 0.000 0.443 51 S N 4.879 120.759 115.700 0.299 0.000 2.472 51 S HA 0.790 5.258 4.470 -0.003 0.000 0.303 51 S C -0.210 174.391 174.600 0.003 0.000 1.099 51 S CA -0.874 57.424 58.200 0.164 0.000 1.077 51 S CB 1.766 65.043 63.200 0.129 0.000 1.031 51 S HN 0.649 nan 8.310 nan 0.000 0.487 52 M N 1.470 120.963 119.600 -0.179 0.000 2.705 52 M HA 0.964 5.442 4.480 -0.003 0.000 0.311 52 M C -0.831 175.404 176.300 -0.109 0.000 1.214 52 M CA -0.929 54.173 55.300 -0.329 0.000 0.920 52 M CB 1.764 33.868 32.600 -0.826 0.000 1.687 52 M HN 0.599 nan 8.290 nan 0.000 0.481 53 A N 1.020 123.811 122.820 -0.047 0.000 2.539 53 A HA 0.764 5.082 4.320 -0.003 0.000 0.296 53 A C -0.565 177.154 177.584 0.226 0.000 1.073 53 A CA -0.457 51.684 52.037 0.174 0.000 0.700 53 A CB 1.546 20.620 19.000 0.123 0.000 1.296 53 A HN 1.047 nan 8.150 nan 0.000 0.405 54 S N 0.290 116.257 115.700 0.446 0.000 2.713 54 S HA 0.769 5.237 4.470 -0.003 0.000 0.277 54 S C 1.109 175.838 174.600 0.215 0.000 1.168 54 S CA 0.516 58.962 58.200 0.410 0.000 0.994 54 S CB 0.719 64.281 63.200 0.603 0.000 1.054 54 S HN 2.760 nan 8.310 nan 0.000 0.555 55 G N 1.932 110.827 108.800 0.158 0.000 2.629 55 G HA2 -0.432 3.526 3.960 -0.003 0.000 0.313 55 G HA3 -0.432 3.526 3.960 -0.003 0.000 0.313 55 G C 0.883 175.760 174.900 -0.037 0.000 1.217 55 G CA 0.888 46.018 45.100 0.049 0.000 0.994 55 G HN 0.996 nan 8.290 nan 0.000 0.549 56 R N 0.442 120.848 120.500 -0.156 0.000 2.103 56 R HA -0.137 4.201 4.340 -0.003 0.000 0.242 56 R C 2.195 178.261 176.300 -0.389 0.000 1.142 56 R CA 2.387 58.284 56.100 -0.337 0.000 0.960 56 R CB -0.479 29.471 30.300 -0.583 0.000 0.858 56 R HN 0.792 nan 8.270 nan 0.000 0.439 57 H N -0.412 118.549 119.070 -0.183 0.000 2.567 57 H HA 0.124 4.679 4.556 -0.003 0.000 0.294 57 H C 1.637 176.919 175.328 -0.077 0.000 1.050 57 H CA 0.484 56.454 56.048 -0.130 0.000 1.168 57 H CB 0.506 30.173 29.762 -0.158 0.000 1.422 57 H HN 0.301 nan 8.280 nan 0.000 0.562 58 S N -0.364 115.350 115.700 0.024 0.000 2.453 58 S HA -0.145 4.323 4.470 -0.003 0.000 0.231 58 S C 1.795 176.381 174.600 -0.024 0.000 1.005 58 S CA 1.035 59.239 58.200 0.007 0.000 0.949 58 S CB -0.526 62.687 63.200 0.021 0.000 0.774 58 S HN 0.547 nan 8.310 nan 0.000 0.510 59 T N -0.988 113.552 114.554 -0.023 0.000 3.235 59 T HA 0.404 4.752 4.350 -0.003 0.000 0.251 59 T C 0.007 174.698 174.700 -0.015 0.000 1.060 59 T CA -0.507 61.578 62.100 -0.025 0.000 0.949 59 T CB -0.240 68.611 68.868 -0.028 0.000 1.020 59 T HN 0.478 nan 8.240 nan 0.000 0.564 60 E N 0.102 120.297 120.200 -0.007 0.000 2.392 60 E HA 0.704 5.052 4.350 -0.003 0.000 0.269 60 E C -1.904 174.695 176.600 -0.002 0.000 0.924 60 E CA -1.195 55.212 56.400 0.011 0.000 0.784 60 E CB 2.304 32.028 29.700 0.040 0.000 1.292 60 E HN 0.109 nan 8.360 nan 0.000 0.447 61 L N 1.723 122.962 121.223 0.028 0.000 2.482 61 L HA 0.424 4.762 4.340 -0.003 0.000 0.269 61 L C -1.760 175.188 176.870 0.130 0.000 0.967 61 L CA -0.377 54.488 54.840 0.041 0.000 0.851 61 L CB 1.595 43.660 42.059 0.010 0.000 1.242 61 L HN 0.369 nan 8.230 nan 0.000 0.404 62 D N 3.664 124.137 120.400 0.122 0.000 2.229 62 D HA 0.640 5.278 4.640 -0.003 0.000 0.249 62 D C -0.972 175.493 176.300 0.276 0.000 1.027 62 D CA 0.522 54.580 54.000 0.096 0.000 0.923 62 D CB 1.295 42.101 40.800 0.010 0.000 1.174 62 D HN 0.312 nan 8.370 nan 0.000 0.443 63 F N -1.630 118.413 119.950 0.156 0.000 2.578 63 F HA 0.742 5.266 4.527 -0.005 0.000 0.311 63 F C -0.741 175.102 175.800 0.072 0.000 1.094 63 F CA -1.019 57.108 58.000 0.212 0.000 0.923 63 F CB 1.374 40.596 39.000 0.370 0.000 1.230 63 F HN 0.001 nan 8.300 nan 0.000 0.450 64 S N 3.530 119.278 115.700 0.080 0.000 2.532 64 S HA 0.786 5.254 4.470 -0.003 0.000 0.299 64 S C -0.887 173.687 174.600 -0.043 0.000 1.105 64 S CA -0.588 57.581 58.200 -0.053 0.000 1.018 64 S CB 1.421 64.497 63.200 -0.206 0.000 1.021 64 S HN 0.610 nan 8.310 nan 0.000 0.483 65 I N 2.528 123.094 120.570 -0.006 0.000 2.478 65 I HA 0.308 4.476 4.170 -0.003 0.000 0.287 65 I C 0.308 176.394 176.117 -0.052 0.000 1.042 65 I CA -0.625 60.666 61.300 -0.015 0.000 1.067 65 I CB 2.201 40.236 38.000 0.059 0.000 1.233 65 I HN 0.685 nan 8.210 nan 0.000 0.431 66 S N 5.456 121.109 115.700 -0.078 0.000 2.576 66 S HA 0.595 5.063 4.470 -0.003 0.000 0.276 66 S C -0.392 174.165 174.600 -0.072 0.000 1.339 66 S CA -0.526 57.604 58.200 -0.116 0.000 1.039 66 S CB 1.542 64.619 63.200 -0.205 0.000 0.902 66 S HN 0.366 nan 8.310 nan 0.000 0.516 67 V N 4.009 123.895 119.914 -0.046 0.000 2.532 67 V HA 0.422 4.540 4.120 -0.003 0.000 0.294 67 V C -2.353 173.730 176.094 -0.017 0.000 1.036 67 V CA -1.809 60.489 62.300 -0.004 0.000 0.876 67 V CB 1.809 33.693 31.823 0.102 0.000 1.012 67 V HN 0.866 nan 8.190 nan 0.000 0.432 68 P HA 0.070 nan 4.420 nan 0.000 0.268 68 P C 1.111 178.405 177.300 -0.009 0.000 1.205 68 P CA 0.185 63.175 63.100 -0.183 0.000 0.771 68 P CB 0.810 32.347 31.700 -0.271 0.000 0.858 69 T N -1.177 113.339 114.554 -0.063 0.000 2.849 69 T HA -0.178 4.170 4.350 -0.003 0.000 0.270 69 T C 1.774 176.578 174.700 0.174 0.000 1.066 69 T CA 1.650 63.752 62.100 0.003 0.000 1.130 69 T CB -1.248 67.476 68.868 -0.240 0.000 0.864 69 T HN 0.505 nan 8.240 nan 0.000 0.481 70 S N 1.386 117.163 115.700 0.128 0.000 2.440 70 S HA -0.216 4.252 4.470 -0.003 0.000 0.238 70 S C 1.745 176.538 174.600 0.322 0.000 1.010 70 S CA 1.028 59.344 58.200 0.194 0.000 0.972 70 S CB -1.102 62.206 63.200 0.180 0.000 0.774 70 S HN 0.825 nan 8.310 nan 0.000 0.501 71 H N 1.719 120.883 119.070 0.157 0.000 2.551 71 H HA 0.357 4.911 4.556 -0.004 0.000 0.266 71 H C 1.338 176.764 175.328 0.164 0.000 0.977 71 H CA -0.167 55.972 56.048 0.152 0.000 1.163 71 H CB -0.118 29.761 29.762 0.195 0.000 1.381 71 H HN 0.661 nan 8.280 nan 0.000 0.581 72 G N 1.702 110.714 108.800 0.353 0.000 2.712 72 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.686 72 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.686 72 G C -0.777 174.254 174.900 0.218 0.000 1.321 72 G CA -0.461 44.806 45.100 0.277 0.000 0.813 72 G HN 0.366 nan 8.290 nan 0.000 0.599 73 D N 1.814 122.272 120.400 0.096 0.000 2.819 73 D HA 0.019 4.657 4.640 -0.003 0.000 0.236 73 D C 0.321 176.531 176.300 -0.150 0.000 1.181 73 D CA -0.263 53.604 54.000 -0.221 0.000 0.855 73 D CB 0.973 41.742 40.800 -0.050 0.000 1.146 73 D HN 0.177 nan 8.370 nan 0.000 0.540 74 P HA -0.208 nan 4.420 nan 0.000 0.217 74 P C 1.400 178.744 177.300 0.073 0.000 1.150 74 P CA 0.901 64.054 63.100 0.089 0.000 0.832 74 P CB -0.021 31.657 31.700 -0.037 0.000 0.787 75 Y N 1.502 121.708 120.300 -0.158 0.000 2.242 75 Y HA 0.024 4.571 4.550 -0.004 0.000 0.291 75 Y C 2.642 178.423 175.900 -0.198 0.000 1.137 75 Y CA 1.199 59.154 58.100 -0.243 0.000 1.181 75 Y CB -1.133 37.203 38.460 -0.206 0.000 0.989 75 Y HN -0.070 nan 8.280 nan 0.000 0.527 76 A N -0.965 121.773 122.820 -0.136 0.000 1.972 76 A HA -0.171 4.147 4.320 -0.003 0.000 0.219 76 A C 2.227 179.690 177.584 -0.201 0.000 1.169 76 A CA 2.198 54.127 52.037 -0.180 0.000 0.635 76 A CB -1.193 17.769 19.000 -0.064 0.000 0.810 76 A HN 0.486 nan 8.150 nan 0.000 0.446 77 T N -0.022 114.445 114.554 -0.145 0.000 2.701 77 T HA -0.128 4.220 4.350 -0.003 0.000 0.263 77 T C 2.069 176.642 174.700 -0.210 0.000 1.040 77 T CA 2.155 64.160 62.100 -0.157 0.000 1.147 77 T CB -0.871 67.915 68.868 -0.137 0.000 0.865 77 T HN 0.645 nan 8.240 nan 0.000 0.426 78 V N 0.674 120.441 119.914 -0.244 0.000 2.332 78 V HA -0.123 3.995 4.120 -0.003 0.000 0.248 78 V C 2.409 178.315 176.094 -0.313 0.000 1.055 78 V CA 1.444 63.556 62.300 -0.313 0.000 1.038 78 V CB -1.419 30.025 31.823 -0.632 0.000 0.651 78 V HN 0.322 nan 8.190 nan 0.000 0.450 79 V N 0.475 120.122 119.914 -0.446 0.000 2.307 79 V HA -0.242 3.876 4.120 -0.003 0.000 0.245 79 V C 2.755 178.710 176.094 -0.232 0.000 1.045 79 V CA 2.467 64.543 62.300 -0.373 0.000 1.024 79 V CB -0.799 30.697 31.823 -0.545 0.000 0.651 79 V HN 0.666 nan 8.190 nan 0.000 0.449 80 E N 0.042 120.112 120.200 -0.216 0.000 2.153 80 E HA -0.203 4.145 4.350 -0.003 0.000 0.194 80 E C 2.012 178.535 176.600 -0.127 0.000 0.988 80 E CA 0.941 57.252 56.400 -0.150 0.000 0.811 80 E CB 0.025 29.645 29.700 -0.134 0.000 0.746 80 E HN 0.518 nan 8.360 nan 0.000 0.466 81 K N -0.928 119.389 120.400 -0.139 0.000 2.487 81 K HA 0.038 4.356 4.320 -0.003 0.000 0.192 81 K C 0.888 177.437 176.600 -0.085 0.000 1.027 81 K CA 0.511 56.732 56.287 -0.111 0.000 1.054 81 K CB 0.529 32.956 32.500 -0.121 0.000 0.824 81 K HN 0.288 nan 8.250 nan 0.000 0.510 82 G N 1.492 110.236 108.800 -0.094 0.000 2.143 82 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.248 82 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.248 82 G C 0.651 175.527 174.900 -0.040 0.000 0.991 82 G CA 0.144 45.201 45.100 -0.071 0.000 0.689 82 G HN 0.271 nan 8.290 nan 0.000 0.522 83 L N -2.031 119.172 121.223 -0.034 0.000 2.240 83 L HA 0.459 4.797 4.340 -0.003 0.000 0.211 83 L C 0.964 177.922 176.870 0.146 0.000 1.106 83 L CA 0.644 55.507 54.840 0.037 0.000 0.793 83 L CB 0.133 42.200 42.059 0.014 0.000 0.927 83 L HN 0.286 nan 8.230 nan 0.000 0.446 84 F N 0.889 120.769 119.950 -0.118 0.000 2.596 84 F HA 0.491 5.018 4.527 -0.000 0.000 0.311 84 F C -2.590 173.153 175.800 -0.095 0.000 1.116 84 F CA -2.336 55.633 58.000 -0.051 0.000 0.957 84 F CB 1.882 40.873 39.000 -0.015 0.000 1.250 84 F HN -0.308 nan 8.300 nan 0.000 0.444 85 P HA 0.362 nan 4.420 nan 0.000 0.285 85 P C -1.160 175.952 177.300 -0.313 0.000 1.259 85 P CA -0.316 62.540 63.100 -0.407 0.000 0.794 85 P CB 1.529 32.995 31.700 -0.390 0.000 0.940 86 A N 2.887 125.641 122.820 -0.112 0.000 2.548 86 A HA 0.168 4.486 4.320 -0.003 0.000 0.247 86 A C 1.722 179.313 177.584 0.013 0.000 1.067 86 A CA 0.491 52.554 52.037 0.044 0.000 0.757 86 A CB -0.558 18.453 19.000 0.017 0.000 0.996 86 A HN 0.694 nan 8.150 nan 0.000 0.504 87 T N 0.392 115.014 114.554 0.113 0.000 2.962 87 T HA 0.223 4.571 4.350 -0.003 0.000 0.270 87 T C 1.558 176.177 174.700 -0.134 0.000 1.088 87 T CA 1.317 63.389 62.100 -0.046 0.000 1.127 87 T CB -0.384 68.469 68.868 -0.024 0.000 0.883 87 T HN 2.434 nan 8.240 nan 0.000 0.493 88 G N 0.554 109.357 108.800 0.005 0.000 2.176 88 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.253 88 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.253 88 G C 0.048 175.055 174.900 0.178 0.000 0.979 88 G CA 0.374 45.508 45.100 0.057 0.000 0.641 88 G HN 0.793 nan 8.290 nan 0.000 0.530 89 H N -0.040 118.989 119.070 -0.068 0.000 2.559 89 H HA 0.323 4.878 4.556 -0.002 0.000 0.343 89 H C -1.551 173.628 175.328 -0.248 0.000 1.209 89 H CA -2.014 53.918 56.048 -0.192 0.000 1.287 89 H CB 1.706 31.296 29.762 -0.286 0.000 1.650 89 H HN -0.035 nan 8.280 nan 0.000 0.567 90 P HA -0.193 nan 4.420 nan 0.000 0.218 90 P C 1.560 178.716 177.300 -0.241 0.000 1.146 90 P CA 0.714 63.648 63.100 -0.277 0.000 0.813 90 P CB 0.192 31.664 31.700 -0.380 0.000 0.778 91 V N 0.477 120.072 119.914 -0.531 0.000 2.469 91 V HA -0.251 3.867 4.120 -0.003 0.000 0.251 91 V C 1.500 177.631 176.094 0.063 0.000 1.064 91 V CA 2.162 64.309 62.300 -0.255 0.000 1.066 91 V CB -0.975 30.655 31.823 -0.322 0.000 0.667 91 V HN 0.113 nan 8.190 nan 0.000 0.461 92 D N -0.167 120.311 120.400 0.130 0.000 2.264 92 D HA -0.111 4.527 4.640 -0.003 0.000 0.208 92 D C 1.480 177.937 176.300 0.261 0.000 0.966 92 D CA 1.416 55.593 54.000 0.295 0.000 0.864 92 D CB -0.084 40.908 40.800 0.321 0.000 0.933 92 D HN 0.587 nan 8.370 nan 0.000 0.499 93 D N -0.166 120.330 120.400 0.160 0.000 2.423 93 D HA -0.013 4.625 4.640 -0.003 0.000 0.208 93 D C 2.109 178.488 176.300 0.131 0.000 1.068 93 D CA -0.241 53.844 54.000 0.141 0.000 0.860 93 D CB 0.305 41.167 40.800 0.104 0.000 0.992 93 D HN 0.064 nan 8.370 nan 0.000 0.504 94 L N 1.321 122.634 121.223 0.149 0.000 2.013 94 L HA -0.162 4.176 4.340 -0.003 0.000 0.212 94 L C 2.083 179.027 176.870 0.124 0.000 1.073 94 L CA 1.452 56.385 54.840 0.155 0.000 0.753 94 L CB -0.774 41.417 42.059 0.220 0.000 0.890 94 L HN 0.008 nan 8.230 nan 0.000 0.432 95 L N -0.508 120.793 121.223 0.131 0.000 2.046 95 L HA -0.069 4.269 4.340 -0.003 0.000 0.208 95 L C 2.470 179.434 176.870 0.158 0.000 1.077 95 L CA 2.022 56.949 54.840 0.145 0.000 0.747 95 L CB -1.002 41.136 42.059 0.132 0.000 0.896 95 L HN 0.288 nan 8.230 nan 0.000 0.432 96 A N -0.982 121.920 122.820 0.137 0.000 1.898 96 A HA -0.191 4.127 4.320 -0.003 0.000 0.216 96 A C 2.011 179.633 177.584 0.063 0.000 1.181 96 A CA 1.785 53.894 52.037 0.119 0.000 0.620 96 A CB -0.725 18.341 19.000 0.110 0.000 0.819 96 A HN 0.510 nan 8.150 nan 0.000 0.442 97 D N -0.575 119.827 120.400 0.003 0.000 2.144 97 D HA -0.082 4.556 4.640 -0.003 0.000 0.200 97 D C 2.001 178.159 176.300 -0.238 0.000 0.978 97 D CA 1.756 55.638 54.000 -0.196 0.000 0.833 97 D CB -0.587 40.102 40.800 -0.185 0.000 0.961 97 D HN 0.382 nan 8.370 nan 0.000 0.470 98 T N 0.812 115.364 114.554 -0.003 0.000 2.652 98 T HA -0.211 4.137 4.350 -0.003 0.000 0.267 98 T C 1.846 176.651 174.700 0.176 0.000 1.039 98 T CA 1.285 63.456 62.100 0.120 0.000 1.153 98 T CB -0.259 68.743 68.868 0.224 0.000 0.863 98 T HN 0.215 nan 8.240 nan 0.000 0.428 99 Q N 0.567 120.488 119.800 0.202 0.000 2.437 99 Q HA -0.028 4.310 4.340 -0.003 0.000 0.210 99 Q C 2.080 178.178 176.000 0.164 0.000 0.972 99 Q CA 0.999 56.934 55.803 0.219 0.000 0.903 99 Q CB -0.002 28.927 28.738 0.317 0.000 0.967 99 Q HN 0.412 nan 8.270 nan 0.000 0.486 100 K N -1.364 119.098 120.400 0.102 0.000 2.356 100 K HA -0.058 4.260 4.320 -0.003 0.000 0.195 100 K C 0.765 177.560 176.600 0.325 0.000 1.037 100 K CA 0.534 56.900 56.287 0.131 0.000 1.014 100 K CB 0.379 32.898 32.500 0.031 0.000 0.815 100 K HN 0.298 nan 8.250 nan 0.000 0.507 101 H N -0.761 118.372 119.070 0.104 0.000 2.788 101 H HA 0.325 4.879 4.556 -0.003 0.000 0.262 101 H C -0.061 175.303 175.328 0.061 0.000 0.968 101 H CA 0.132 56.225 56.048 0.074 0.000 1.218 101 H CB 0.585 30.386 29.762 0.065 0.000 1.443 101 H HN -0.014 nan 8.280 nan 0.000 0.478 102 L N 0.710 122.060 121.223 0.212 0.000 2.350 102 L HA 0.460 4.798 4.340 -0.003 0.000 0.260 102 L C -2.473 174.506 176.870 0.181 0.000 1.015 102 L CA -2.284 52.639 54.840 0.139 0.000 0.821 102 L CB 2.508 44.597 42.059 0.049 0.000 1.370 102 L HN -0.197 nan 8.230 nan 0.000 0.416 103 P HA 0.150 nan 4.420 nan 0.000 0.276 103 P C -1.098 176.343 177.300 0.235 0.000 1.253 103 P CA -0.112 63.078 63.100 0.149 0.000 0.766 103 P CB 0.819 32.583 31.700 0.106 0.000 0.845 104 V N 3.279 123.259 119.914 0.110 0.000 2.409 104 V HA 0.134 4.252 4.120 -0.003 0.000 0.291 104 V C 1.342 177.361 176.094 -0.125 0.000 1.020 104 V CA 0.018 62.310 62.300 -0.012 0.000 0.848 104 V CB 1.353 33.073 31.823 -0.173 0.000 0.990 104 V HN 0.619 nan 8.190 nan 0.000 0.430 105 S N 4.050 119.697 115.700 -0.088 0.000 2.470 105 S HA 0.273 4.741 4.470 -0.003 0.000 0.225 105 S C 0.381 174.852 174.600 -0.215 0.000 1.006 105 S CA 0.245 58.380 58.200 -0.108 0.000 0.934 105 S CB 0.250 63.428 63.200 -0.037 0.000 0.778 105 S HN 0.694 nan 8.310 nan 0.000 0.517 106 M N -0.614 118.819 119.600 -0.278 0.000 2.694 106 M HA 0.512 4.990 4.480 -0.003 0.000 0.276 106 M C -2.130 174.041 176.300 -0.214 0.000 1.167 106 M CA -0.668 54.422 55.300 -0.349 0.000 0.849 106 M CB 1.411 33.718 32.600 -0.487 0.000 1.705 106 M HN 0.154 nan 8.290 nan 0.000 0.504 107 F N 1.132 121.078 119.950 -0.008 0.000 2.585 107 F HA 0.970 5.496 4.527 -0.002 0.000 0.350 107 F C 0.151 176.010 175.800 0.097 0.000 1.074 107 F CA -0.691 57.377 58.000 0.113 0.000 1.032 107 F CB 2.229 41.283 39.000 0.090 0.000 1.330 107 F HN 0.675 nan 8.300 nan 0.000 0.495 108 A N 1.208 124.284 122.820 0.427 0.000 2.577 108 A HA 0.654 4.972 4.320 -0.003 0.000 0.297 108 A C -1.432 176.302 177.584 0.250 0.000 1.060 108 A CA -0.626 51.563 52.037 0.253 0.000 0.697 108 A CB 1.126 20.276 19.000 0.250 0.000 1.281 108 A HN 0.694 nan 8.150 nan 0.000 0.402 109 I N -0.800 119.822 120.570 0.087 0.000 2.562 109 I HA 0.836 5.004 4.170 -0.003 0.000 0.301 109 I C -1.020 175.144 176.117 0.078 0.000 1.003 109 I CA -0.533 60.823 61.300 0.094 0.000 1.127 109 I CB 2.147 40.088 38.000 -0.099 0.000 1.304 109 I HN 0.572 nan 8.210 nan 0.000 0.446 110 D N 3.039 123.418 120.400 -0.035 0.000 2.896 110 D HA 0.669 5.307 4.640 -0.003 0.000 0.241 110 D C -0.914 175.063 176.300 -0.539 0.000 1.188 110 D CA -0.119 53.749 54.000 -0.221 0.000 0.879 110 D CB 2.682 43.472 40.800 -0.016 0.000 1.553 110 D HN 0.987 nan 8.370 nan 0.000 0.515 111 G N 1.545 109.756 108.800 -0.982 0.000 2.766 111 G HA2 0.440 4.398 3.960 -0.003 0.000 0.288 111 G HA3 0.440 4.398 3.960 -0.003 0.000 0.288 111 G C -1.332 173.009 174.900 -0.931 0.000 1.408 111 G CA -0.373 44.161 45.100 -0.942 0.000 0.852 111 G HN 0.319 nan 8.290 nan 0.000 0.487 112 E N -0.144 119.908 120.200 -0.247 0.000 2.222 112 E HA 0.316 4.665 4.350 -0.003 0.000 0.267 112 E C 1.524 178.344 176.600 0.367 0.000 0.884 112 E CA -0.578 55.857 56.400 0.060 0.000 0.764 112 E CB 2.240 31.958 29.700 0.030 0.000 1.169 112 E HN 0.507 nan 8.360 nan 0.000 0.413 113 V N 1.904 122.051 119.914 0.389 0.000 2.546 113 V HA -0.226 3.892 4.120 -0.003 0.000 0.254 113 V C 1.545 177.752 176.094 0.189 0.000 1.076 113 V CA 2.733 65.199 62.300 0.277 0.000 1.087 113 V CB -1.230 30.656 31.823 0.105 0.000 0.674 113 V HN 0.742 nan 8.190 nan 0.000 0.470 114 T N -3.560 111.084 114.554 0.149 0.000 2.990 114 T HA 0.349 4.697 4.350 -0.003 0.000 0.249 114 T C 1.775 176.549 174.700 0.123 0.000 1.039 114 T CA 0.851 63.019 62.100 0.114 0.000 1.036 114 T CB 0.316 69.227 68.868 0.071 0.000 0.994 114 T HN 0.583 nan 8.240 nan 0.000 0.489 115 G N 0.600 109.479 108.800 0.133 0.000 2.595 115 G HA2 0.511 4.469 3.960 -0.003 0.000 0.213 115 G HA3 0.511 4.469 3.960 -0.003 0.000 0.213 115 G C 0.995 176.000 174.900 0.174 0.000 1.141 115 G CA 0.233 45.410 45.100 0.129 0.000 0.806 115 G HN 1.141 nan 8.290 nan 0.000 0.530 116 G N -0.525 108.407 108.800 0.220 0.000 2.548 116 G HA2 0.015 3.973 3.960 -0.003 0.000 0.208 116 G HA3 0.015 3.973 3.960 -0.003 0.000 0.208 116 G C -0.176 174.858 174.900 0.224 0.000 1.308 116 G CA -0.362 44.913 45.100 0.291 0.000 0.924 116 G HN 0.891 nan 8.290 nan 0.000 0.540 117 F N 1.780 121.814 119.950 0.140 0.000 2.602 117 F HA 0.430 4.954 4.527 -0.005 0.000 0.367 117 F C 1.704 177.447 175.800 -0.094 0.000 1.126 117 F CA 1.614 59.618 58.000 0.007 0.000 1.321 117 F CB 0.691 39.706 39.000 0.025 0.000 1.094 117 F HN 0.798 nan 8.300 nan 0.000 0.594 118 K N 2.450 122.082 120.400 -1.279 0.000 2.601 118 K HA 0.259 4.577 4.320 -0.003 0.000 0.214 118 K C -1.084 174.946 176.600 -0.950 0.000 1.628 118 K CA -0.459 55.283 56.287 -0.909 0.000 1.036 118 K CB 0.284 32.553 32.500 -0.385 0.000 1.352 118 K HN 0.557 nan 8.250 nan 0.000 0.607 119 K N 0.765 120.471 120.400 -1.157 0.000 2.548 119 K HA 0.450 4.768 4.320 -0.003 0.000 0.282 119 K C -1.224 175.206 176.600 -0.283 0.000 1.006 119 K CA -0.843 55.082 56.287 -0.602 0.000 0.892 119 K CB 1.844 34.023 32.500 -0.534 0.000 1.499 119 K HN 0.044 nan 8.250 nan 0.000 0.433 120 T N -1.953 112.513 114.554 -0.148 0.000 2.901 120 T HA 0.610 4.958 4.350 -0.003 0.000 0.293 120 T C -1.249 173.305 174.700 -0.243 0.000 1.084 120 T CA -0.712 61.406 62.100 0.030 0.000 1.008 120 T CB 0.809 69.809 68.868 0.220 0.000 1.170 120 T HN 0.486 nan 8.240 nan 0.000 0.509 121 Y N -0.525 119.786 120.300 0.017 0.000 2.536 121 Y HA 0.710 5.258 4.550 -0.003 0.000 0.347 121 Y C -0.023 175.918 175.900 0.069 0.000 1.000 121 Y CA -1.170 56.885 58.100 -0.075 0.000 1.051 121 Y CB 2.479 40.838 38.460 -0.168 0.000 1.259 121 Y HN 1.097 nan 8.280 nan 0.000 0.468 122 A N 2.908 125.724 122.820 -0.007 0.000 2.409 122 A HA 0.684 5.002 4.320 -0.003 0.000 0.300 122 A C -1.669 175.538 177.584 -0.629 0.000 1.273 122 A CA -0.492 51.493 52.037 -0.087 0.000 0.774 122 A CB -0.282 18.672 19.000 -0.076 0.000 1.144 122 A HN 0.524 nan 8.150 nan 0.000 0.472 123 F N 1.451 121.099 119.950 -0.504 0.000 2.384 123 F HA 0.600 5.125 4.527 -0.004 0.000 0.338 123 F C 0.123 175.570 175.800 -0.589 0.000 1.103 123 F CA -0.097 57.584 58.000 -0.532 0.000 1.157 123 F CB 0.749 39.584 39.000 -0.276 0.000 1.167 123 F HN 0.473 nan 8.300 nan 0.000 0.529 124 F N 2.024 122.044 119.950 0.116 0.000 2.483 124 F HA 0.513 5.038 4.527 -0.003 0.000 0.329 124 F C -2.182 173.657 175.800 0.064 0.000 1.064 124 F CA -2.819 55.217 58.000 0.059 0.000 0.986 124 F CB 0.785 39.801 39.000 0.027 0.000 1.218 124 F HN 0.244 nan 8.300 nan 0.000 0.484 125 P HA 0.044 nan 4.420 nan 0.000 0.264 125 P C 0.450 177.831 177.300 0.135 0.000 1.193 125 P CA 0.394 63.574 63.100 0.132 0.000 0.763 125 P CB 0.671 32.429 31.700 0.096 0.000 0.810 126 T N 1.346 115.965 114.554 0.109 0.000 2.759 126 T HA -0.178 4.170 4.350 -0.003 0.000 0.269 126 T C 0.912 175.662 174.700 0.083 0.000 1.042 126 T CA 2.083 64.246 62.100 0.105 0.000 1.140 126 T CB -0.728 68.194 68.868 0.090 0.000 0.864 126 T HN 0.625 nan 8.240 nan 0.000 0.455 127 D N 0.150 120.588 120.400 0.064 0.000 2.328 127 D HA 0.031 4.669 4.640 -0.003 0.000 0.226 127 D C 0.650 176.978 176.300 0.046 0.000 1.066 127 D CA 0.088 54.118 54.000 0.049 0.000 0.861 127 D CB -0.462 40.360 40.800 0.036 0.000 0.912 127 D HN 0.420 nan 8.370 nan 0.000 0.521 128 N N -0.131 118.602 118.700 0.056 0.000 2.581 128 N HA 0.082 4.820 4.740 -0.003 0.000 0.274 128 N C -0.779 174.753 175.510 0.037 0.000 1.629 128 N CA -0.350 52.725 53.050 0.042 0.000 0.884 128 N CB 0.197 38.708 38.487 0.041 0.000 1.423 128 N HN -0.035 nan 8.380 nan 0.000 0.507 129 M N 2.022 121.647 119.600 0.042 0.000 2.233 129 M HA 0.323 4.801 4.480 -0.003 0.000 0.350 129 M C -2.083 174.162 176.300 -0.093 0.000 1.176 129 M CA -1.224 54.084 55.300 0.012 0.000 1.150 129 M CB 0.682 33.324 32.600 0.070 0.000 1.530 129 M HN 0.129 nan 8.290 nan 0.000 0.459 130 P HA 0.255 nan 4.420 nan 0.000 0.276 130 P C -0.470 176.735 177.300 -0.157 0.000 1.252 130 P CA -0.289 62.648 63.100 -0.271 0.000 0.802 130 P CB 0.776 32.157 31.700 -0.531 0.000 1.035 131 G N -0.358 108.388 108.800 -0.091 0.000 2.552 131 G HA2 0.343 4.301 3.960 -0.003 0.000 0.318 131 G HA3 0.343 4.301 3.960 -0.003 0.000 0.318 131 G C 0.984 175.880 174.900 -0.008 0.000 1.240 131 G CA -0.683 44.408 45.100 -0.015 0.000 1.002 131 G HN 0.236 nan 8.290 nan 0.000 0.493 132 V N 0.774 120.731 119.914 0.071 0.000 2.490 132 V HA -0.159 3.959 4.120 -0.003 0.000 0.250 132 V C 3.150 179.288 176.094 0.073 0.000 1.061 132 V CA 2.472 64.837 62.300 0.109 0.000 1.064 132 V CB -0.820 31.153 31.823 0.250 0.000 0.670 132 V HN 0.801 nan 8.190 nan 0.000 0.461 133 A N 0.238 123.090 122.820 0.053 0.000 1.873 133 A HA -0.219 4.099 4.320 -0.003 0.000 0.215 133 A C 2.134 179.726 177.584 0.013 0.000 1.186 133 A CA 1.897 53.954 52.037 0.034 0.000 0.616 133 A CB -0.448 18.567 19.000 0.025 0.000 0.823 133 A HN 0.554 nan 8.150 nan 0.000 0.442 134 E N 0.214 120.407 120.200 -0.012 0.000 2.106 134 E HA -0.092 4.256 4.350 -0.003 0.000 0.192 134 E C 1.894 178.482 176.600 -0.019 0.000 0.984 134 E CA 1.027 57.410 56.400 -0.028 0.000 0.806 134 E CB -0.338 29.321 29.700 -0.068 0.000 0.750 134 E HN 0.620 nan 8.360 nan 0.000 0.458 135 L N 0.753 121.953 121.223 -0.039 0.000 2.056 135 L HA -0.146 4.192 4.340 -0.003 0.000 0.207 135 L C 2.333 179.215 176.870 0.021 0.000 1.078 135 L CA 1.405 56.229 54.840 -0.025 0.000 0.749 135 L CB -0.555 41.468 42.059 -0.060 0.000 0.901 135 L HN 0.210 nan 8.230 nan 0.000 0.433 136 S N -0.189 115.528 115.700 0.028 0.000 2.507 136 S HA -0.055 4.413 4.470 -0.003 0.000 0.235 136 S C 1.928 176.556 174.600 0.047 0.000 0.988 136 S CA 0.670 58.892 58.200 0.036 0.000 0.944 136 S CB -0.247 62.980 63.200 0.045 0.000 0.762 136 S HN 0.349 nan 8.310 nan 0.000 0.526 137 A N 1.322 124.174 122.820 0.053 0.000 2.072 137 A HA 0.379 4.697 4.320 -0.003 0.000 0.216 137 A C 0.959 178.621 177.584 0.129 0.000 1.156 137 A CA -0.079 51.996 52.037 0.062 0.000 0.701 137 A CB -0.532 18.485 19.000 0.029 0.000 0.816 137 A HN 0.582 nan 8.150 nan 0.000 0.458 138 I N 1.043 121.721 120.570 0.179 0.000 2.662 138 I HA 0.000 4.168 4.170 -0.003 0.000 0.285 138 I C -1.417 174.818 176.117 0.198 0.000 1.161 138 I CA -1.217 60.250 61.300 0.278 0.000 1.415 138 I CB 0.882 38.987 38.000 0.175 0.000 1.385 138 I HN 0.101 nan 8.210 nan 0.000 0.552 139 P HA -0.221 nan 4.420 nan 0.000 0.216 139 P C 1.277 178.683 177.300 0.177 0.000 1.154 139 P CA 1.456 64.663 63.100 0.179 0.000 0.865 139 P CB 0.112 31.926 31.700 0.191 0.000 0.789 140 S N -3.023 112.787 115.700 0.183 0.000 2.593 140 S HA 0.147 4.615 4.470 -0.003 0.000 0.217 140 S C 0.785 175.618 174.600 0.388 0.000 0.966 140 S CA -0.256 58.100 58.200 0.259 0.000 0.914 140 S CB -0.896 62.424 63.200 0.200 0.000 0.776 140 S HN -0.038 nan 8.310 nan 0.000 0.523 141 M N 2.961 122.693 119.600 0.220 0.000 2.238 141 M HA 0.388 4.866 4.480 -0.003 0.000 0.347 141 M C -2.870 173.386 176.300 -0.074 0.000 1.173 141 M CA -2.015 53.329 55.300 0.074 0.000 1.147 141 M CB 0.112 32.727 32.600 0.025 0.000 1.547 141 M HN -0.156 nan 8.290 nan 0.000 0.455 142 P HA 0.086 nan 4.420 nan 0.000 0.265 142 P C -2.319 174.791 177.300 -0.316 0.000 1.193 142 P CA -0.699 61.876 63.100 -0.875 0.000 0.765 142 P CB 0.076 31.073 31.700 -1.172 0.000 0.823 143 P HA -0.191 nan 4.420 nan 0.000 0.219 143 P C 1.220 178.471 177.300 -0.081 0.000 1.146 143 P CA 1.513 64.575 63.100 -0.064 0.000 0.808 143 P CB -0.238 31.456 31.700 -0.010 0.000 0.779 144 A N -0.558 122.186 122.820 -0.127 0.000 1.986 144 A HA -0.195 4.123 4.320 -0.003 0.000 0.220 144 A C 2.270 179.811 177.584 -0.072 0.000 1.171 144 A CA 1.774 53.748 52.037 -0.106 0.000 0.640 144 A CB -1.733 17.191 19.000 -0.127 0.000 0.811 144 A HN 0.050 nan 8.150 nan 0.000 0.451 145 V N -0.326 119.555 119.914 -0.055 0.000 2.287 145 V HA -0.278 3.840 4.120 -0.003 0.000 0.248 145 V C 3.054 179.191 176.094 0.072 0.000 1.053 145 V CA 2.099 64.439 62.300 0.066 0.000 1.027 145 V CB -1.256 30.583 31.823 0.028 0.000 0.646 145 V HN 0.631 nan 8.190 nan 0.000 0.447 146 A N -0.321 122.509 122.820 0.018 0.000 1.930 146 A HA -0.221 4.097 4.320 -0.003 0.000 0.217 146 A C 2.080 179.651 177.584 -0.022 0.000 1.175 146 A CA 1.709 53.756 52.037 0.016 0.000 0.627 146 A CB -0.501 18.505 19.000 0.010 0.000 0.815 146 A HN 0.633 nan 8.150 nan 0.000 0.443 147 E N -0.025 120.144 120.200 -0.050 0.000 2.409 147 E HA -0.069 4.279 4.350 -0.003 0.000 0.198 147 E C 0.698 177.213 176.600 -0.142 0.000 1.024 147 E CA 0.654 57.008 56.400 -0.077 0.000 0.861 147 E CB -0.024 29.634 29.700 -0.069 0.000 0.788 147 E HN 0.537 nan 8.360 nan 0.000 0.521 148 N N -0.541 118.027 118.700 -0.221 0.000 2.177 148 N HA 0.149 4.887 4.740 -0.003 0.000 0.218 148 N C 1.031 176.209 175.510 -0.553 0.000 1.182 148 N CA 0.291 53.047 53.050 -0.489 0.000 0.882 148 N CB 0.844 38.847 38.487 -0.807 0.000 1.052 148 N HN 0.053 nan 8.380 nan 0.000 0.519 149 A N 1.611 124.336 122.820 -0.158 0.000 1.908 149 A HA -0.173 4.145 4.320 -0.003 0.000 0.218 149 A C 2.033 179.628 177.584 0.019 0.000 1.181 149 A CA 1.332 53.402 52.037 0.054 0.000 0.627 149 A CB -0.295 18.752 19.000 0.080 0.000 0.818 149 A HN 0.280 nan 8.150 nan 0.000 0.445 150 E N -0.654 119.519 120.200 -0.044 0.000 2.051 150 E HA -0.183 4.165 4.350 -0.003 0.000 0.192 150 E C 2.062 178.647 176.600 -0.026 0.000 0.991 150 E CA 1.204 57.587 56.400 -0.027 0.000 0.799 150 E CB -0.302 29.374 29.700 -0.039 0.000 0.748 150 E HN 0.649 nan 8.360 nan 0.000 0.449 151 L N 0.384 121.553 121.223 -0.091 0.000 2.012 151 L HA -0.194 4.144 4.340 -0.003 0.000 0.210 151 L C 2.225 179.167 176.870 0.120 0.000 1.073 151 L CA 1.377 56.202 54.840 -0.024 0.000 0.748 151 L CB -0.247 41.716 42.059 -0.159 0.000 0.891 151 L HN 0.111 nan 8.230 nan 0.000 0.431 152 F N -0.163 119.811 119.950 0.039 0.000 2.095 152 F HA -0.298 4.227 4.527 -0.004 0.000 0.298 152 F C 2.642 178.407 175.800 -0.058 0.000 1.104 152 F CA 0.673 58.642 58.000 -0.052 0.000 1.232 152 F CB -0.520 38.443 39.000 -0.062 0.000 0.987 152 F HN 0.254 nan 8.300 nan 0.000 0.475 153 A N 0.245 123.163 122.820 0.165 0.000 1.933 153 A HA -0.245 4.073 4.320 -0.003 0.000 0.218 153 A C 2.092 179.676 177.584 0.000 0.000 1.175 153 A CA 1.744 53.817 52.037 0.060 0.000 0.628 153 A CB -0.854 18.171 19.000 0.043 0.000 0.814 153 A HN 0.359 nan 8.150 nan 0.000 0.444 154 R N -2.007 118.480 120.500 -0.023 0.000 2.152 154 R HA -0.141 4.197 4.340 -0.003 0.000 0.232 154 R C 0.596 176.673 176.300 -0.372 0.000 1.117 154 R CA 1.534 57.516 56.100 -0.197 0.000 0.981 154 R CB -0.252 29.893 30.300 -0.258 0.000 0.870 154 R HN 0.613 nan 8.270 nan 0.000 0.451 155 Y N -1.092 119.191 120.300 -0.028 0.000 2.555 155 Y HA 0.321 4.870 4.550 -0.003 0.000 0.259 155 Y C 1.145 177.001 175.900 -0.073 0.000 1.179 155 Y CA 0.167 58.243 58.100 -0.040 0.000 1.230 155 Y CB 1.209 39.650 38.460 -0.032 0.000 1.146 155 Y HN 0.258 nan 8.280 nan 0.000 0.526 156 G N 0.986 109.788 108.800 0.004 0.000 2.160 156 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.251 156 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.251 156 G C -0.171 174.659 174.900 -0.117 0.000 1.008 156 G CA -0.071 45.010 45.100 -0.033 0.000 0.724 156 G HN 0.313 nan 8.290 nan 0.000 0.514 157 L N 0.393 121.463 121.223 -0.255 0.000 2.282 157 L HA 0.516 4.854 4.340 -0.003 0.000 0.287 157 L C 0.956 177.546 176.870 -0.466 0.000 1.075 157 L CA 0.051 54.432 54.840 -0.765 0.000 0.839 157 L CB 1.105 42.253 42.059 -1.519 0.000 1.219 157 L HN 0.326 nan 8.230 nan 0.000 0.434 158 D N 1.335 121.676 120.400 -0.097 0.000 3.195 158 D HA 0.050 4.688 4.640 -0.003 0.000 0.245 158 D C 0.369 176.805 176.300 0.227 0.000 1.462 158 D CA 0.126 54.187 54.000 0.100 0.000 1.259 158 D CB 0.743 41.573 40.800 0.050 0.000 1.199 158 D HN -0.021 nan 8.370 nan 0.000 0.345 159 K N 0.796 121.307 120.400 0.184 0.000 2.350 159 K HA 0.342 4.660 4.320 -0.003 0.000 0.279 159 K C -0.732 175.971 176.600 0.172 0.000 1.027 159 K CA -0.227 56.146 56.287 0.145 0.000 0.969 159 K CB 1.729 34.296 32.500 0.112 0.000 0.954 159 K HN 0.086 nan 8.250 nan 0.000 0.474 160 V N 3.480 123.418 119.914 0.040 0.000 2.407 160 V HA 0.053 4.171 4.120 -0.003 0.000 0.291 160 V C 1.039 177.215 176.094 0.137 0.000 1.018 160 V CA -0.563 61.712 62.300 -0.041 0.000 0.842 160 V CB 1.471 33.173 31.823 -0.202 0.000 0.996 160 V HN 0.683 nan 8.190 nan 0.000 0.426 161 Q N 4.929 124.810 119.800 0.134 0.000 2.311 161 Q HA 0.192 4.530 4.340 -0.003 0.000 0.203 161 Q C 0.328 176.397 176.000 0.116 0.000 0.954 161 Q CA 1.290 57.195 55.803 0.170 0.000 0.885 161 Q CB 0.226 29.028 28.738 0.107 0.000 0.963 161 Q HN 0.829 nan 8.270 nan 0.000 0.471 162 M N -3.483 116.139 119.600 0.036 0.000 3.118 162 M HA 0.433 4.911 4.480 -0.003 0.000 0.276 162 M C -1.415 174.851 176.300 -0.057 0.000 1.099 162 M CA -0.489 54.610 55.300 -0.336 0.000 0.802 162 M CB 1.353 33.410 32.600 -0.905 0.000 1.618 162 M HN -0.117 nan 8.290 nan 0.000 0.535 163 T N -0.789 113.663 114.554 -0.170 0.000 2.906 163 T HA 0.900 5.248 4.350 -0.003 0.000 0.295 163 T C -0.616 174.017 174.700 -0.112 0.000 1.075 163 T CA -0.117 61.982 62.100 -0.000 0.000 1.005 163 T CB 1.810 70.701 68.868 0.038 0.000 1.136 163 T HN 1.282 nan 8.240 nan 0.000 0.498 164 S N 0.963 116.589 115.700 -0.124 0.000 2.548 164 S HA 0.801 5.269 4.470 -0.003 0.000 0.286 164 S C -1.185 173.182 174.600 -0.388 0.000 1.098 164 S CA -1.029 56.894 58.200 -0.462 0.000 0.930 164 S CB 1.458 64.190 63.200 -0.780 0.000 1.070 164 S HN 0.671 nan 8.310 nan 0.000 0.480 165 M N 2.620 121.920 119.600 -0.501 0.000 2.253 165 M HA 0.448 4.926 4.480 -0.003 0.000 0.314 165 M C -1.206 174.646 176.300 -0.747 0.000 1.019 165 M CA -0.303 54.665 55.300 -0.554 0.000 0.932 165 M CB 1.829 34.027 32.600 -0.669 0.000 1.606 165 M HN 0.756 nan 8.290 nan 0.000 0.430 166 D N 2.190 122.272 120.400 -0.531 0.000 2.443 166 D HA 0.163 4.802 4.640 -0.003 0.000 0.221 166 D C -0.033 176.043 176.300 -0.373 0.000 1.097 166 D CA -0.077 53.669 54.000 -0.423 0.000 0.865 166 D CB 0.557 41.228 40.800 -0.215 0.000 1.034 166 D HN 0.549 nan 8.370 nan 0.000 0.511 167 Y N 2.283 122.463 120.300 -0.201 0.000 2.497 167 Y HA -0.047 4.501 4.550 -0.004 0.000 0.292 167 Y C 2.231 178.199 175.900 0.115 0.000 1.137 167 Y CA 0.710 58.771 58.100 -0.065 0.000 1.285 167 Y CB 0.195 38.569 38.460 -0.144 0.000 0.991 167 Y HN 0.266 nan 8.280 nan 0.000 0.556 168 K N 0.084 120.585 120.400 0.168 0.000 2.128 168 K HA 0.013 4.331 4.320 -0.003 0.000 0.202 168 K C 1.489 178.153 176.600 0.107 0.000 1.050 168 K CA 0.821 57.225 56.287 0.195 0.000 0.966 168 K CB 0.039 32.630 32.500 0.152 0.000 0.759 168 K HN 0.188 nan 8.250 nan 0.000 0.454 169 K N 0.582 121.017 120.400 0.058 0.000 2.374 169 K HA 0.154 4.472 4.320 -0.003 0.000 0.196 169 K C -0.403 176.253 176.600 0.094 0.000 1.023 169 K CA -0.060 56.265 56.287 0.063 0.000 1.103 169 K CB 0.483 33.008 32.500 0.042 0.000 0.848 169 K HN 0.035 nan 8.250 nan 0.000 0.528 170 R N 1.772 122.329 120.500 0.094 0.000 3.205 170 R HA -0.195 4.143 4.340 -0.003 0.000 0.249 170 R C -0.956 175.536 176.300 0.321 0.000 0.937 170 R CA 0.545 56.753 56.100 0.180 0.000 0.641 170 R CB -1.825 28.590 30.300 0.191 0.000 1.114 170 R HN 0.367 nan 8.270 nan 0.000 0.451 171 Q N -0.427 119.475 119.800 0.171 0.000 2.423 171 Q HA 0.686 5.024 4.340 -0.003 0.000 0.278 171 Q C -0.831 175.140 176.000 -0.048 0.000 1.097 171 Q CA -1.086 54.760 55.803 0.072 0.000 0.809 171 Q CB 3.279 32.023 28.738 0.011 0.000 1.391 171 Q HN 0.036 nan 8.270 nan 0.000 0.428 172 V N 1.952 121.773 119.914 -0.156 0.000 2.604 172 V HA 0.447 4.565 4.120 -0.003 0.000 0.305 172 V C -0.815 175.156 176.094 -0.205 0.000 1.043 172 V CA -0.923 61.249 62.300 -0.213 0.000 0.888 172 V CB 1.947 33.586 31.823 -0.306 0.000 0.995 172 V HN 0.671 nan 8.190 nan 0.000 0.429 173 N N 3.557 122.123 118.700 -0.224 0.000 2.405 173 N HA 0.674 5.412 4.740 -0.003 0.000 0.299 173 N C -1.083 174.183 175.510 -0.407 0.000 1.075 173 N CA -0.444 52.408 53.050 -0.329 0.000 0.884 173 N CB 2.088 40.300 38.487 -0.460 0.000 1.194 173 N HN 0.541 nan 8.380 nan 0.000 0.491 174 L N 2.613 123.522 121.223 -0.524 0.000 2.316 174 L HA 0.394 4.732 4.340 -0.003 0.000 0.280 174 L C -0.876 175.520 176.870 -0.790 0.000 1.006 174 L CA -0.800 53.672 54.840 -0.612 0.000 0.836 174 L CB 0.578 42.168 42.059 -0.781 0.000 1.221 174 L HN 0.430 nan 8.230 nan 0.000 0.418 175 Y N 3.007 123.026 120.300 -0.468 0.000 2.595 175 Y HA 0.295 4.842 4.550 -0.004 0.000 0.347 175 Y C 0.170 175.865 175.900 -0.342 0.000 1.025 175 Y CA -0.361 57.528 58.100 -0.351 0.000 1.295 175 Y CB -0.133 38.113 38.460 -0.355 0.000 1.147 175 Y HN 0.329 nan 8.280 nan 0.000 0.515 176 F N 1.209 121.107 119.950 -0.087 0.000 2.471 176 F HA 0.305 4.830 4.527 -0.003 0.000 0.353 176 F C 0.992 176.761 175.800 -0.052 0.000 1.113 176 F CA 0.356 58.299 58.000 -0.096 0.000 1.262 176 F CB 0.930 39.827 39.000 -0.172 0.000 1.146 176 F HN 0.337 nan 8.300 nan 0.000 0.578 177 S N 0.196 116.014 115.700 0.197 0.000 2.810 177 S HA 0.358 4.826 4.470 -0.003 0.000 0.315 177 S C -0.800 173.893 174.600 0.155 0.000 1.138 177 S CA -0.674 57.613 58.200 0.144 0.000 0.889 177 S CB 0.890 64.180 63.200 0.150 0.000 1.236 177 S HN 0.707 nan 8.310 nan 0.000 0.548 178 E N 0.679 120.988 120.200 0.182 0.000 2.269 178 E HA -0.192 4.156 4.350 -0.003 0.000 0.223 178 E C -0.689 175.998 176.600 0.145 0.000 1.244 178 E CA 0.269 56.780 56.400 0.184 0.000 0.713 178 E CB -1.811 27.975 29.700 0.143 0.000 1.178 178 E HN 0.428 nan 8.360 nan 0.000 0.370 179 L N 0.945 122.253 121.223 0.142 0.000 2.426 179 L HA 0.138 4.476 4.340 -0.003 0.000 0.271 179 L C 1.267 178.206 176.870 0.115 0.000 1.169 179 L CA -0.026 54.874 54.840 0.100 0.000 0.836 179 L CB 0.623 42.729 42.059 0.077 0.000 1.112 179 L HN 0.183 nan 8.230 nan 0.000 0.465 180 S N 1.507 117.255 115.700 0.080 0.000 2.632 180 S HA 0.472 4.940 4.470 -0.003 0.000 0.271 180 S C 0.975 175.622 174.600 0.078 0.000 1.260 180 S CA -0.264 57.980 58.200 0.074 0.000 1.010 180 S CB 1.764 64.993 63.200 0.049 0.000 0.965 180 S HN 0.690 nan 8.310 nan 0.000 0.534 181 A N 1.020 123.882 122.820 0.070 0.000 1.933 181 A HA -0.109 4.209 4.320 -0.003 0.000 0.218 181 A C 2.245 179.862 177.584 0.056 0.000 1.175 181 A CA 1.891 53.967 52.037 0.065 0.000 0.628 181 A CB -1.262 17.768 19.000 0.050 0.000 0.814 181 A HN 0.876 nan 8.150 nan 0.000 0.444 182 Q N -0.523 119.305 119.800 0.046 0.000 2.061 182 Q HA -0.142 4.196 4.340 -0.003 0.000 0.204 182 Q C 2.137 178.173 176.000 0.060 0.000 0.984 182 Q CA 2.530 58.356 55.803 0.039 0.000 0.846 182 Q CB -0.757 27.994 28.738 0.023 0.000 0.902 182 Q HN 0.629 nan 8.270 nan 0.000 0.421 183 T N 0.358 114.954 114.554 0.071 0.000 2.720 183 T HA -0.135 4.213 4.350 -0.003 0.000 0.268 183 T C 1.301 176.077 174.700 0.127 0.000 1.037 183 T CA 1.328 63.491 62.100 0.104 0.000 1.144 183 T CB -0.168 68.748 68.868 0.080 0.000 0.864 183 T HN 0.248 nan 8.240 nan 0.000 0.444 184 L N 0.499 121.788 121.223 0.109 0.000 2.591 184 L HA 0.159 4.497 4.340 -0.003 0.000 0.228 184 L C 0.956 177.862 176.870 0.061 0.000 1.133 184 L CA -0.012 54.894 54.840 0.110 0.000 0.880 184 L CB -0.177 41.948 42.059 0.110 0.000 1.033 184 L HN 0.133 nan 8.230 nan 0.000 0.450 185 E N 0.410 120.644 120.200 0.057 0.000 2.398 185 E HA 0.036 4.384 4.350 -0.003 0.000 0.263 185 E C 1.005 177.618 176.600 0.022 0.000 1.046 185 E CA 0.475 56.895 56.400 0.034 0.000 0.908 185 E CB 1.372 31.093 29.700 0.035 0.000 0.963 185 E HN 0.140 nan 8.360 nan 0.000 0.431 186 A N 3.402 126.223 122.820 0.002 0.000 1.917 186 A HA -0.265 4.053 4.320 -0.003 0.000 0.219 186 A C 1.984 179.569 177.584 0.002 0.000 1.182 186 A CA 2.161 54.189 52.037 -0.014 0.000 0.633 186 A CB -0.382 18.606 19.000 -0.019 0.000 0.819 186 A HN 0.786 nan 8.150 nan 0.000 0.448 187 E N -0.579 119.631 120.200 0.016 0.000 2.077 187 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 187 E C 2.225 178.864 176.600 0.065 0.000 0.989 187 E CA 1.316 57.733 56.400 0.028 0.000 0.800 187 E CB -0.169 29.544 29.700 0.022 0.000 0.746 187 E HN 0.587 nan 8.360 nan 0.000 0.452 188 S N -0.644 115.109 115.700 0.088 0.000 2.355 188 S HA -0.112 4.356 4.470 -0.003 0.000 0.222 188 S C 2.025 176.733 174.600 0.179 0.000 1.031 188 S CA 1.184 59.492 58.200 0.180 0.000 0.993 188 S CB -0.201 63.101 63.200 0.170 0.000 0.859 188 S HN 0.217 nan 8.310 nan 0.000 0.453 189 V N 2.365 122.332 119.914 0.088 0.000 2.295 189 V HA -0.161 3.957 4.120 -0.003 0.000 0.246 189 V C 2.466 178.558 176.094 -0.003 0.000 1.049 189 V CA 1.968 64.290 62.300 0.038 0.000 1.024 189 V CB -0.750 31.038 31.823 -0.059 0.000 0.648 189 V HN 0.484 nan 8.190 nan 0.000 0.447 190 L N -0.005 121.215 121.223 -0.006 0.000 2.042 190 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 190 L C 2.756 179.628 176.870 0.003 0.000 1.076 190 L CA 1.654 56.483 54.840 -0.018 0.000 0.749 190 L CB -0.877 41.171 42.059 -0.017 0.000 0.893 190 L HN 0.379 nan 8.230 nan 0.000 0.432 191 A N 0.007 122.866 122.820 0.065 0.000 1.902 191 A HA -0.233 4.085 4.320 -0.003 0.000 0.217 191 A C 2.204 179.809 177.584 0.035 0.000 1.181 191 A CA 1.759 53.871 52.037 0.125 0.000 0.623 191 A CB -0.681 18.484 19.000 0.275 0.000 0.818 191 A HN 0.319 nan 8.150 nan 0.000 0.443 192 L N 0.639 121.756 121.223 -0.176 0.000 1.976 192 L HA -0.149 4.189 4.340 -0.003 0.000 0.209 192 L C 2.644 179.360 176.870 -0.257 0.000 1.071 192 L CA 2.662 57.139 54.840 -0.605 0.000 0.746 192 L CB -0.812 40.822 42.059 -0.709 0.000 0.890 192 L HN 0.431 nan 8.230 nan 0.000 0.432 193 V N -1.946 117.894 119.914 -0.124 0.000 2.380 193 V HA -0.299 3.819 4.120 -0.003 0.000 0.251 193 V C 2.602 178.660 176.094 -0.060 0.000 1.063 193 V CA 2.106 64.367 62.300 -0.064 0.000 1.055 193 V CB -1.050 30.752 31.823 -0.035 0.000 0.657 193 V HN 0.516 nan 8.190 nan 0.000 0.455 194 R N 0.155 120.624 120.500 -0.052 0.000 2.081 194 R HA -0.096 4.242 4.340 -0.003 0.000 0.235 194 R C 2.529 178.811 176.300 -0.030 0.000 1.131 194 R CA 1.942 58.022 56.100 -0.033 0.000 0.960 194 R CB -0.359 29.932 30.300 -0.015 0.000 0.856 194 R HN 0.680 nan 8.270 nan 0.000 0.436 195 E N 0.468 120.646 120.200 -0.037 0.000 2.110 195 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 195 E C 1.767 178.337 176.600 -0.051 0.000 0.988 195 E CA 0.937 57.319 56.400 -0.030 0.000 0.804 195 E CB 0.028 29.720 29.700 -0.013 0.000 0.745 195 E HN 0.356 nan 8.360 nan 0.000 0.458 196 L N -0.332 120.848 121.223 -0.071 0.000 2.558 196 L HA 0.150 4.488 4.340 -0.003 0.000 0.225 196 L C 1.153 178.001 176.870 -0.036 0.000 1.128 196 L CA 0.255 55.059 54.840 -0.061 0.000 0.868 196 L CB -0.153 41.864 42.059 -0.070 0.000 1.006 196 L HN 0.170 nan 8.230 nan 0.000 0.454 197 G N 1.400 110.182 108.800 -0.030 0.000 2.272 197 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.280 197 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.280 197 G C -0.129 174.768 174.900 -0.005 0.000 1.067 197 G CA 0.074 45.164 45.100 -0.017 0.000 0.902 197 G HN 0.245 nan 8.290 nan 0.000 0.500 198 L N -1.487 119.732 121.223 -0.006 0.000 2.304 198 L HA 0.603 4.941 4.340 -0.003 0.000 0.268 198 L C 1.006 177.896 176.870 0.033 0.000 1.010 198 L CA -1.694 53.158 54.840 0.022 0.000 0.813 198 L CB 0.933 43.003 42.059 0.018 0.000 1.315 198 L HN 0.285 nan 8.230 nan 0.000 0.445 199 H N 0.087 119.141 119.070 -0.027 0.000 3.034 199 H HA 0.092 4.646 4.556 -0.003 0.000 0.324 199 H C -0.809 174.498 175.328 -0.036 0.000 1.015 199 H CA -0.007 56.024 56.048 -0.029 0.000 1.429 199 H CB 0.604 30.344 29.762 -0.036 0.000 1.429 199 H HN 0.184 nan 8.280 nan 0.000 0.585 200 V N 9.420 129.028 119.914 -0.511 0.000 2.427 200 V HA 0.159 4.278 4.120 -0.003 0.000 0.268 200 V C -1.681 174.200 176.094 -0.355 0.000 1.046 200 V CA -1.335 60.764 62.300 -0.336 0.000 0.970 200 V CB 0.567 32.237 31.823 -0.255 0.000 1.001 200 V HN 0.841 nan 8.190 nan 0.000 0.476 201 P HA 0.191 nan 4.420 nan 0.000 0.275 201 P C -0.636 176.613 177.300 -0.085 0.000 1.227 201 P CA -0.361 62.690 63.100 -0.082 0.000 0.781 201 P CB 0.973 32.607 31.700 -0.110 0.000 0.906 202 N N 0.668 119.343 118.700 -0.041 0.000 2.431 202 N HA 0.025 4.763 4.740 -0.003 0.000 0.289 202 N C 1.154 176.640 175.510 -0.039 0.000 1.277 202 N CA -0.426 52.601 53.050 -0.038 0.000 0.972 202 N CB -0.224 38.255 38.487 -0.013 0.000 1.143 202 N HN 0.485 nan 8.380 nan 0.000 0.578 203 E N -1.221 118.960 120.200 -0.031 0.000 2.070 203 E HA -0.217 4.131 4.350 -0.003 0.000 0.197 203 E C 1.597 178.182 176.600 -0.025 0.000 1.004 203 E CA 1.053 57.436 56.400 -0.028 0.000 0.805 203 E CB -0.113 29.574 29.700 -0.022 0.000 0.744 203 E HN 0.498 nan 8.360 nan 0.000 0.451 204 L N 0.493 121.701 121.223 -0.025 0.000 2.017 204 L HA -0.026 4.312 4.340 -0.003 0.000 0.208 204 L C 2.257 179.117 176.870 -0.016 0.000 1.073 204 L CA 2.489 57.313 54.840 -0.026 0.000 0.745 204 L CB -1.080 40.950 42.059 -0.048 0.000 0.894 204 L HN 0.196 nan 8.230 nan 0.000 0.432 205 G N -0.405 108.376 108.800 -0.033 0.000 2.440 205 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.218 205 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.218 205 G C 1.632 176.500 174.900 -0.054 0.000 1.154 205 G CA 1.117 46.187 45.100 -0.050 0.000 0.767 205 G HN 0.446 nan 8.290 nan 0.000 0.552 206 L N 0.229 121.409 121.223 -0.072 0.000 2.083 206 L HA -0.059 4.279 4.340 -0.003 0.000 0.209 206 L C 2.796 179.637 176.870 -0.048 0.000 1.083 206 L CA 1.611 56.394 54.840 -0.095 0.000 0.752 206 L CB -0.305 41.709 42.059 -0.075 0.000 0.899 206 L HN 0.244 nan 8.230 nan 0.000 0.433 207 K N 0.043 120.439 120.400 -0.006 0.000 2.097 207 K HA -0.247 4.071 4.320 -0.003 0.000 0.206 207 K C 2.198 178.822 176.600 0.040 0.000 1.049 207 K CA 1.564 57.858 56.287 0.011 0.000 0.933 207 K CB -0.198 32.310 32.500 0.014 0.000 0.717 207 K HN 0.130 nan 8.250 nan 0.000 0.442 208 F N 1.264 121.159 119.950 -0.091 0.000 2.113 208 F HA -0.237 4.288 4.527 -0.003 0.000 0.297 208 F C 2.161 177.922 175.800 -0.066 0.000 1.103 208 F CA 1.432 59.388 58.000 -0.074 0.000 1.248 208 F CB -0.467 38.484 39.000 -0.081 0.000 0.999 208 F HN 0.096 nan 8.300 nan 0.000 0.475 209 C N 0.815 120.147 119.300 0.053 0.000 2.401 209 C HA -0.224 4.234 4.460 -0.003 0.000 0.276 209 C C 2.757 177.729 174.990 -0.030 0.000 1.233 209 C CA 1.600 60.528 59.018 -0.150 0.000 1.753 209 C CB -1.243 26.134 27.740 -0.605 0.000 2.029 209 C HN 0.514 nan 8.230 nan 0.000 0.478 210 K N 0.545 120.922 120.400 -0.039 0.000 2.152 210 K HA -0.180 4.138 4.320 -0.003 0.000 0.206 210 K C 2.275 178.883 176.600 0.012 0.000 1.048 210 K CA 1.286 57.575 56.287 0.003 0.000 0.933 210 K CB -0.223 32.275 32.500 -0.003 0.000 0.721 210 K HN 0.436 nan 8.250 nan 0.000 0.447 211 R N 0.502 120.972 120.500 -0.049 0.000 2.275 211 R HA 0.059 4.397 4.340 -0.003 0.000 0.199 211 R C -0.258 176.017 176.300 -0.041 0.000 0.989 211 R CA 0.139 56.206 56.100 -0.054 0.000 1.016 211 R CB 0.179 30.389 30.300 -0.151 0.000 0.918 211 R HN 0.016 nan 8.270 nan 0.000 0.473 212 S N 0.810 116.470 115.700 -0.066 0.000 2.558 212 S HA -0.078 4.390 4.470 -0.003 0.000 0.291 212 S C 0.479 175.052 174.600 -0.043 0.000 1.306 212 S CA -0.082 58.094 58.200 -0.039 0.000 1.056 212 S CB 0.389 63.651 63.200 0.103 0.000 0.836 212 S HN 0.440 nan 8.310 nan 0.000 0.504 213 F N 0.359 120.123 119.950 -0.310 0.000 2.720 213 F HA 0.554 5.079 4.527 -0.003 0.000 0.301 213 F C 0.626 176.197 175.800 -0.381 0.000 1.103 213 F CA -0.389 57.159 58.000 -0.753 0.000 1.291 213 F CB 0.223 38.389 39.000 -1.389 0.000 1.086 213 F HN 0.459 nan 8.300 nan 0.000 0.592 214 S N 0.387 115.527 115.700 -0.933 0.000 2.541 214 S HA 0.761 5.229 4.470 -0.003 0.000 0.271 214 S C -1.595 172.812 174.600 -0.320 0.000 1.133 214 S CA -0.522 57.303 58.200 -0.624 0.000 0.876 214 S CB 1.760 64.423 63.200 -0.894 0.000 1.105 214 S HN 0.053 nan 8.310 nan 0.000 0.470 215 V N 4.723 124.537 119.914 -0.166 0.000 2.686 215 V HA 0.640 4.758 4.120 -0.003 0.000 0.306 215 V C -1.634 174.401 176.094 -0.097 0.000 1.065 215 V CA -0.727 61.384 62.300 -0.315 0.000 0.894 215 V CB 1.318 32.864 31.823 -0.462 0.000 1.004 215 V HN 0.883 nan 8.190 nan 0.000 0.424 216 Y N 4.024 124.084 120.300 -0.400 0.000 2.396 216 Y HA 0.849 5.396 4.550 -0.004 0.000 0.332 216 Y C -3.086 172.594 175.900 -0.367 0.000 1.034 216 Y CA -2.702 55.124 58.100 -0.457 0.000 1.057 216 Y CB 2.294 40.224 38.460 -0.883 0.000 1.220 216 Y HN 0.430 nan 8.280 nan 0.000 0.440 217 P HA 0.327 nan 4.420 nan 0.000 0.282 217 P C -0.797 176.451 177.300 -0.087 0.000 1.259 217 P CA -0.320 62.733 63.100 -0.078 0.000 0.826 217 P CB 2.199 33.964 31.700 0.108 0.000 1.064 218 T N 2.132 116.648 114.554 -0.064 0.000 2.797 218 T HA 0.569 4.917 4.350 -0.003 0.000 0.279 218 T C -0.026 174.642 174.700 -0.054 0.000 0.991 218 T CA -0.144 61.916 62.100 -0.067 0.000 0.979 218 T CB 0.410 69.255 68.868 -0.039 0.000 0.943 218 T HN 0.173 nan 8.240 nan 0.000 0.444 219 L N 3.323 124.490 121.223 -0.093 0.000 2.279 219 L HA 0.723 5.061 4.340 -0.003 0.000 0.262 219 L C 0.006 176.788 176.870 -0.147 0.000 1.019 219 L CA -0.923 53.851 54.840 -0.110 0.000 0.823 219 L CB 1.743 43.720 42.059 -0.137 0.000 1.358 219 L HN 0.794 nan 8.230 nan 0.000 0.432 220 N N -2.748 115.871 118.700 -0.136 0.000 2.647 220 N HA 0.318 5.056 4.740 -0.003 0.000 0.266 220 N C -0.486 174.983 175.510 -0.068 0.000 1.373 220 N CA -0.932 52.091 53.050 -0.044 0.000 0.807 220 N CB 0.761 39.294 38.487 0.077 0.000 1.513 220 N HN 0.520 nan 8.380 nan 0.000 0.505 221 W N -0.143 121.156 121.300 -0.002 0.000 2.770 221 W HA 0.086 4.745 4.660 -0.002 0.000 0.256 221 W C 0.753 177.264 176.519 -0.014 0.000 1.291 221 W CA 0.241 57.580 57.345 -0.009 0.000 1.396 221 W CB 0.068 29.518 29.460 -0.016 0.000 1.114 221 W HN 0.637 nan 8.180 nan 0.000 0.637 222 E N 0.012 120.334 120.200 0.203 0.000 2.008 222 E HA -0.088 4.260 4.350 -0.003 0.000 0.191 222 E C 1.443 178.082 176.600 0.066 0.000 0.986 222 E CA 1.499 57.968 56.400 0.115 0.000 0.807 222 E CB -0.704 29.054 29.700 0.096 0.000 0.766 222 E HN 0.101 nan 8.360 nan 0.000 0.450 223 T N -3.474 111.105 114.554 0.042 0.000 2.905 223 T HA 0.578 4.926 4.350 -0.003 0.000 0.283 223 T C 0.963 175.655 174.700 -0.013 0.000 1.031 223 T CA -0.318 61.790 62.100 0.014 0.000 1.002 223 T CB 1.774 70.647 68.868 0.009 0.000 1.200 223 T HN 0.043 nan 8.240 nan 0.000 0.560 224 G N -0.560 108.224 108.800 -0.025 0.000 3.189 224 G HA2 0.178 4.136 3.960 -0.003 0.000 0.225 224 G HA3 0.178 4.136 3.960 -0.003 0.000 0.225 224 G C 0.283 175.149 174.900 -0.057 0.000 1.159 224 G CA -0.354 44.717 45.100 -0.050 0.000 0.763 224 G HN 0.790 nan 8.290 nan 0.000 0.549 225 K N 1.158 121.535 120.400 -0.039 0.000 2.258 225 K HA 0.366 4.684 4.320 -0.003 0.000 0.284 225 K C -0.113 176.466 176.600 -0.034 0.000 1.051 225 K CA -0.674 55.591 56.287 -0.037 0.000 0.923 225 K CB 0.591 33.078 32.500 -0.021 0.000 1.046 225 K HN -0.027 nan 8.250 nan 0.000 0.474 226 I N 4.891 125.438 120.570 -0.038 0.000 2.598 226 I HA -0.116 4.052 4.170 -0.003 0.000 0.284 226 I C 1.072 177.180 176.117 -0.016 0.000 1.140 226 I CA -0.092 61.194 61.300 -0.023 0.000 1.420 226 I CB 0.792 38.785 38.000 -0.011 0.000 1.387 226 I HN 0.766 nan 8.210 nan 0.000 0.553 227 D N 6.301 126.694 120.400 -0.011 0.000 2.144 227 D HA -0.063 4.575 4.640 -0.003 0.000 0.200 227 D C 0.601 176.902 176.300 0.002 0.000 0.978 227 D CA 1.257 55.258 54.000 0.003 0.000 0.833 227 D CB 0.252 41.059 40.800 0.012 0.000 0.961 227 D HN 0.619 nan 8.370 nan 0.000 0.470 228 R N -1.278 119.210 120.500 -0.020 0.000 2.765 228 R HA 0.536 4.874 4.340 -0.003 0.000 0.277 228 R C -2.023 174.217 176.300 -0.100 0.000 1.028 228 R CA -0.856 55.217 56.100 -0.045 0.000 0.860 228 R CB 0.941 31.223 30.300 -0.030 0.000 1.270 228 R HN -0.050 nan 8.270 nan 0.000 0.484 229 L N 0.984 122.122 121.223 -0.142 0.000 2.409 229 L HA 0.650 4.988 4.340 -0.003 0.000 0.272 229 L C -1.436 175.221 176.870 -0.354 0.000 0.980 229 L CA -0.543 54.152 54.840 -0.241 0.000 0.826 229 L CB 1.994 43.958 42.059 -0.159 0.000 1.268 229 L HN 0.885 nan 8.230 nan 0.000 0.407 230 C N 5.031 123.924 119.300 -0.679 0.000 2.379 230 C HA 0.694 5.152 4.460 -0.003 0.000 0.323 230 C C -0.761 173.724 174.990 -0.842 0.000 1.262 230 C CA -0.712 57.847 59.018 -0.765 0.000 1.581 230 C CB 0.097 27.151 27.740 -1.143 0.000 2.221 230 C HN 0.664 nan 8.230 nan 0.000 0.497 231 F N 4.332 124.133 119.950 -0.249 0.000 2.415 231 F HA 0.626 5.151 4.527 -0.003 0.000 0.348 231 F C 0.735 176.617 175.800 0.137 0.000 1.119 231 F CA -0.166 57.808 58.000 -0.042 0.000 1.069 231 F CB 1.391 40.467 39.000 0.127 0.000 1.124 231 F HN 0.824 nan 8.300 nan 0.000 0.472 232 A N 3.275 126.169 122.820 0.124 0.000 2.330 232 A HA 0.828 5.146 4.320 -0.003 0.000 0.327 232 A C -1.245 176.404 177.584 0.110 0.000 1.155 232 A CA -0.683 51.468 52.037 0.190 0.000 0.803 232 A CB 1.195 20.252 19.000 0.094 0.000 1.208 232 A HN 0.546 nan 8.150 nan 0.000 0.477 233 V N 3.618 123.710 119.914 0.297 0.000 2.540 233 V HA 0.448 4.566 4.120 -0.003 0.000 0.302 233 V C -0.429 175.930 176.094 0.441 0.000 1.035 233 V CA -0.421 62.008 62.300 0.215 0.000 0.873 233 V CB 1.679 33.262 31.823 -0.400 0.000 0.992 233 V HN 0.843 nan 8.190 nan 0.000 0.428 234 I N 4.186 124.917 120.570 0.267 0.000 2.377 234 I HA 0.799 4.967 4.170 -0.003 0.000 0.293 234 I C -0.188 175.958 176.117 0.048 0.000 0.987 234 I CA 0.494 61.812 61.300 0.030 0.000 1.185 234 I CB 1.616 39.299 38.000 -0.528 0.000 1.341 234 I HN 0.757 nan 8.210 nan 0.000 0.455 235 S N 4.928 120.693 115.700 0.109 0.000 2.595 235 S HA 0.360 4.828 4.470 -0.003 0.000 0.270 235 S C -0.448 174.217 174.600 0.109 0.000 1.145 235 S CA -0.749 57.518 58.200 0.111 0.000 0.825 235 S CB 1.485 64.786 63.200 0.169 0.000 1.107 235 S HN 0.750 nan 8.310 nan 0.000 0.461 236 N N 1.277 120.022 118.700 0.075 0.000 2.299 236 N HA 0.106 4.844 4.740 -0.003 0.000 0.187 236 N C -0.643 174.924 175.510 0.095 0.000 1.099 236 N CA 0.078 53.162 53.050 0.056 0.000 0.867 236 N CB 0.074 38.573 38.487 0.020 0.000 0.974 236 N HN 0.614 nan 8.380 nan 0.000 0.477 237 D N 2.135 122.622 120.400 0.145 0.000 2.339 237 D HA 0.063 4.701 4.640 -0.003 0.000 0.256 237 D C -1.630 174.841 176.300 0.284 0.000 1.214 237 D CA -1.548 52.551 54.000 0.165 0.000 0.877 237 D CB 1.641 42.515 40.800 0.124 0.000 1.111 237 D HN 0.115 nan 8.370 nan 0.000 0.478 238 P HA 0.015 nan 4.420 nan 0.000 0.253 238 P C 0.521 178.069 177.300 0.414 0.000 1.260 238 P CA 0.353 63.623 63.100 0.283 0.000 0.800 238 P CB 0.070 31.799 31.700 0.048 0.000 1.162 239 T N -3.775 110.984 114.554 0.342 0.000 3.266 239 T HA 0.283 4.631 4.350 -0.003 0.000 0.278 239 T C 1.078 175.830 174.700 0.086 0.000 1.010 239 T CA -0.205 62.054 62.100 0.266 0.000 0.909 239 T CB -0.841 68.139 68.868 0.188 0.000 1.122 239 T HN -0.049 nan 8.240 nan 0.000 0.536 240 L N 0.861 122.038 121.223 -0.077 0.000 2.591 240 L HA 0.344 4.682 4.340 -0.003 0.000 0.228 240 L C 1.181 177.778 176.870 -0.454 0.000 1.133 240 L CA -0.324 54.265 54.840 -0.419 0.000 0.880 240 L CB 0.026 41.629 42.059 -0.761 0.000 1.033 240 L HN 0.266 nan 8.230 nan 0.000 0.450 241 V N 4.285 124.061 119.914 -0.230 0.000 2.506 241 V HA 0.006 4.124 4.120 -0.003 0.000 0.296 241 V C -1.321 174.527 176.094 -0.410 0.000 1.004 241 V CA -0.814 61.327 62.300 -0.264 0.000 1.150 241 V CB 0.656 32.254 31.823 -0.376 0.000 0.911 241 V HN 0.101 nan 8.190 nan 0.000 0.476 242 P HA 0.119 nan 4.420 nan 0.000 0.228 242 P C -0.356 176.552 177.300 -0.654 0.000 1.748 242 P CA 0.264 63.077 63.100 -0.478 0.000 0.909 242 P CB 0.217 31.549 31.700 -0.613 0.000 1.882 243 S N 0.270 115.528 115.700 -0.737 0.000 2.526 243 S HA 0.400 4.868 4.470 -0.003 0.000 0.293 243 S C 1.093 175.484 174.600 -0.347 0.000 1.092 243 S CA -0.407 57.320 58.200 -0.788 0.000 0.980 243 S CB 1.299 63.782 63.200 -1.196 0.000 1.048 243 S HN 0.155 nan 8.310 nan 0.000 0.483 244 S N 2.212 117.793 115.700 -0.200 0.000 2.548 244 S HA 0.138 4.606 4.470 -0.003 0.000 0.215 244 S C 0.183 174.743 174.600 -0.067 0.000 0.976 244 S CA -0.097 58.042 58.200 -0.101 0.000 0.908 244 S CB -0.375 62.795 63.200 -0.050 0.000 0.781 244 S HN 0.763 nan 8.310 nan 0.000 0.519 245 D N 1.747 122.103 120.400 -0.074 0.000 2.383 245 D HA 0.198 4.836 4.640 -0.003 0.000 0.252 245 D C 1.034 177.327 176.300 -0.011 0.000 1.166 245 D CA -0.064 53.926 54.000 -0.017 0.000 0.879 245 D CB 1.025 41.840 40.800 0.026 0.000 1.164 245 D HN 0.113 nan 8.370 nan 0.000 0.462 246 E N 2.467 122.672 120.200 0.009 0.000 2.118 246 E HA -0.118 4.230 4.350 -0.003 0.000 0.195 246 E C 2.028 178.657 176.600 0.048 0.000 0.992 246 E CA 1.700 58.112 56.400 0.019 0.000 0.804 246 E CB -0.304 29.408 29.700 0.020 0.000 0.741 246 E HN 0.702 nan 8.360 nan 0.000 0.458 247 G N 0.375 109.213 108.800 0.064 0.000 2.421 247 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.216 247 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.216 247 G C 1.247 176.241 174.900 0.157 0.000 1.171 247 G CA 1.000 46.159 45.100 0.099 0.000 0.775 247 G HN 0.228 nan 8.290 nan 0.000 0.543 248 D N 0.702 121.194 120.400 0.153 0.000 2.117 248 D HA -0.067 4.571 4.640 -0.003 0.000 0.198 248 D C 2.600 179.037 176.300 0.228 0.000 0.982 248 D CA 0.483 54.626 54.000 0.240 0.000 0.828 248 D CB -0.180 40.595 40.800 -0.041 0.000 0.967 248 D HN 0.353 nan 8.370 nan 0.000 0.464 249 I N 0.950 121.563 120.570 0.072 0.000 2.151 249 I HA -0.287 3.881 4.170 -0.003 0.000 0.243 249 I C 2.331 178.561 176.117 0.188 0.000 1.080 249 I CA 1.271 62.620 61.300 0.081 0.000 1.339 249 I CB -0.105 37.903 38.000 0.013 0.000 1.039 249 I HN -0.111 nan 8.210 nan 0.000 0.409 250 E N 0.689 120.987 120.200 0.163 0.000 2.046 250 E HA -0.196 4.152 4.350 -0.003 0.000 0.190 250 E C 2.100 178.847 176.600 0.244 0.000 0.982 250 E CA 1.125 57.631 56.400 0.176 0.000 0.800 250 E CB -0.146 29.623 29.700 0.115 0.000 0.756 250 E HN 0.252 nan 8.360 nan 0.000 0.449 251 K N -0.640 119.908 120.400 0.246 0.000 2.026 251 K HA -0.127 4.191 4.320 -0.003 0.000 0.208 251 K C 1.834 178.563 176.600 0.215 0.000 1.048 251 K CA 1.202 57.608 56.287 0.199 0.000 0.929 251 K CB -0.213 32.375 32.500 0.146 0.000 0.713 251 K HN 0.055 nan 8.250 nan 0.000 0.439 252 F N 0.285 120.344 119.950 0.182 0.000 2.186 252 F HA -0.178 4.347 4.527 -0.003 0.000 0.299 252 F C 2.562 178.516 175.800 0.257 0.000 1.090 252 F CA 1.440 59.576 58.000 0.228 0.000 1.307 252 F CB -0.582 38.564 39.000 0.244 0.000 1.019 252 F HN 0.301 nan 8.300 nan 0.000 0.489 253 H N 0.041 119.319 119.070 0.347 0.000 2.389 253 H HA -0.149 4.405 4.556 -0.003 0.000 0.299 253 H C 2.029 177.465 175.328 0.179 0.000 1.081 253 H CA 1.711 57.906 56.048 0.244 0.000 1.345 253 H CB -0.349 29.521 29.762 0.181 0.000 1.393 253 H HN 0.241 nan 8.280 nan 0.000 0.520 254 N N -0.064 118.763 118.700 0.213 0.000 2.084 254 N HA -0.219 4.519 4.740 -0.003 0.000 0.190 254 N C 1.972 177.521 175.510 0.065 0.000 1.030 254 N CA 1.554 54.681 53.050 0.129 0.000 0.849 254 N CB -0.610 37.974 38.487 0.163 0.000 1.012 254 N HN 0.294 nan 8.380 nan 0.000 0.423 255 Y N 0.672 120.960 120.300 -0.020 0.000 2.145 255 Y HA -0.007 4.541 4.550 -0.003 0.000 0.286 255 Y C 2.245 178.119 175.900 -0.042 0.000 1.145 255 Y CA 1.700 59.774 58.100 -0.043 0.000 1.148 255 Y CB -0.811 37.590 38.460 -0.099 0.000 0.981 255 Y HN 0.175 nan 8.280 nan 0.000 0.507 256 A N -1.068 121.748 122.820 -0.007 0.000 2.070 256 A HA -0.164 4.154 4.320 -0.003 0.000 0.220 256 A C 2.014 179.489 177.584 -0.182 0.000 1.159 256 A CA 2.132 54.112 52.037 -0.094 0.000 0.656 256 A CB -1.188 17.823 19.000 0.017 0.000 0.800 256 A HN 0.572 nan 8.150 nan 0.000 0.453 257 T N -4.711 109.713 114.554 -0.218 0.000 3.054 257 T HA 0.325 4.673 4.350 -0.003 0.000 0.255 257 T C 1.045 175.678 174.700 -0.113 0.000 1.035 257 T CA 0.433 62.419 62.100 -0.190 0.000 0.941 257 T CB 0.178 68.898 68.868 -0.245 0.000 1.026 257 T HN 0.465 nan 8.240 nan 0.000 0.533 258 K N 0.477 120.801 120.400 -0.126 0.000 2.521 258 K HA 0.519 4.837 4.320 -0.003 0.000 0.213 258 K C 0.656 177.196 176.600 -0.100 0.000 1.223 258 K CA -0.154 56.092 56.287 -0.069 0.000 1.013 258 K CB 1.079 33.560 32.500 -0.032 0.000 1.017 258 K HN 0.315 nan 8.250 nan 0.000 0.591 259 A N 4.114 126.778 122.820 -0.260 0.000 2.540 259 A HA 0.156 4.474 4.320 -0.003 0.000 0.239 259 A C -2.196 175.402 177.584 0.024 0.000 1.061 259 A CA -0.797 51.062 52.037 -0.297 0.000 0.758 259 A CB -0.424 18.184 19.000 -0.652 0.000 0.991 259 A HN -0.018 nan 8.150 nan 0.000 0.502 260 P HA 0.259 nan 4.420 nan 0.000 0.269 260 P C -1.147 176.450 177.300 0.495 0.000 1.209 260 P CA 0.701 63.957 63.100 0.259 0.000 0.776 260 P CB 0.187 31.993 31.700 0.176 0.000 0.876 261 Y N -1.702 118.691 120.300 0.155 0.000 2.480 261 Y HA 0.632 5.180 4.550 -0.004 0.000 0.329 261 Y C 0.039 175.756 175.900 -0.305 0.000 1.127 261 Y CA -1.098 56.919 58.100 -0.139 0.000 1.037 261 Y CB 0.370 38.511 38.460 -0.533 0.000 1.320 261 Y HN 0.319 nan 8.280 nan 0.000 0.446 262 A N 2.619 125.151 122.820 -0.481 0.000 2.095 262 A HA 0.053 4.371 4.320 -0.003 0.000 0.212 262 A C 0.587 178.042 177.584 -0.216 0.000 1.162 262 A CA 0.544 52.367 52.037 -0.358 0.000 0.753 262 A CB -0.769 18.041 19.000 -0.317 0.000 0.840 262 A HN 0.847 nan 8.150 nan 0.000 0.468 263 Y N 0.180 120.454 120.300 -0.044 0.000 3.103 263 Y HA 0.489 5.037 4.550 -0.004 0.000 0.389 263 Y C 0.027 175.991 175.900 0.106 0.000 1.082 263 Y CA -1.535 56.579 58.100 0.023 0.000 1.987 263 Y CB -1.964 36.524 38.460 0.046 0.000 2.096 263 Y HN -0.118 nan 8.280 nan 0.000 0.423 264 V N 2.019 121.885 119.914 -0.080 0.000 2.720 264 V HA 0.222 4.340 4.120 -0.003 0.000 0.307 264 V C 1.263 177.404 176.094 0.079 0.000 1.071 264 V CA 1.528 63.809 62.300 -0.031 0.000 1.199 264 V CB 0.373 32.104 31.823 -0.153 0.000 0.900 264 V HN 0.993 nan 8.190 nan 0.000 0.494 265 G N 3.771 112.643 108.800 0.120 0.000 2.284 265 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.201 265 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.201 265 G C -0.073 174.896 174.900 0.115 0.000 0.998 265 G CA 0.052 45.207 45.100 0.091 0.000 0.651 265 G HN 0.644 nan 8.290 nan 0.000 0.489 266 E N 0.054 120.365 120.200 0.186 0.000 2.392 266 E HA 0.564 4.912 4.350 -0.003 0.000 0.269 266 E C -0.504 176.180 176.600 0.141 0.000 0.924 266 E CA -0.978 55.525 56.400 0.171 0.000 0.784 266 E CB 1.848 31.683 29.700 0.224 0.000 1.292 266 E HN 0.147 nan 8.360 nan 0.000 0.447 267 K N 1.054 121.492 120.400 0.062 0.000 2.219 267 K HA 0.225 4.543 4.320 -0.003 0.000 0.258 267 K C -0.086 176.484 176.600 -0.051 0.000 1.008 267 K CA -0.201 56.062 56.287 -0.041 0.000 0.928 267 K CB 0.580 33.067 32.500 -0.021 0.000 0.983 267 K HN 0.217 nan 8.250 nan 0.000 0.484 268 R N 1.031 121.367 120.500 -0.274 0.000 2.489 268 R HA 0.015 4.354 4.340 -0.003 0.000 0.287 268 R C -0.218 176.091 176.300 0.015 0.000 1.053 268 R CA 0.291 56.251 56.100 -0.233 0.000 1.036 268 R CB 0.368 30.437 30.300 -0.384 0.000 0.966 268 R HN 0.469 nan 8.270 nan 0.000 0.432 269 T N 5.032 119.673 114.554 0.145 0.000 2.832 269 T HA 0.351 4.699 4.350 -0.003 0.000 0.296 269 T C 0.005 174.717 174.700 0.020 0.000 0.968 269 T CA -0.235 61.835 62.100 -0.050 0.000 1.107 269 T CB 0.397 69.068 68.868 -0.328 0.000 0.916 269 T HN 0.264 nan 8.240 nan 0.000 0.517 270 L N 3.143 124.370 121.223 0.005 0.000 2.381 270 L HA 0.731 5.069 4.340 -0.003 0.000 0.268 270 L C -0.811 176.130 176.870 0.119 0.000 0.997 270 L CA -1.212 53.668 54.840 0.067 0.000 0.818 270 L CB 2.196 44.231 42.059 -0.040 0.000 1.310 270 L HN 0.287 nan 8.230 nan 0.000 0.416 271 V N 2.268 122.310 119.914 0.213 0.000 2.409 271 V HA 0.402 4.520 4.120 -0.003 0.000 0.290 271 V C -0.916 175.392 176.094 0.357 0.000 1.017 271 V CA -0.552 61.962 62.300 0.357 0.000 0.841 271 V CB 1.353 33.461 31.823 0.476 0.000 1.003 271 V HN 0.420 nan 8.190 nan 0.000 0.426 272 Y N 2.140 122.700 120.300 0.432 0.000 2.376 272 Y HA 0.776 5.324 4.550 -0.003 0.000 0.325 272 Y C 0.888 177.128 175.900 0.566 0.000 1.199 272 Y CA -0.373 58.028 58.100 0.502 0.000 1.206 272 Y CB 1.938 40.754 38.460 0.594 0.000 1.229 272 Y HN 0.669 nan 8.280 nan 0.000 0.480 273 G N 1.623 110.785 108.800 0.603 0.000 2.662 273 G HA2 0.515 4.473 3.960 -0.003 0.000 0.302 273 G HA3 0.515 4.473 3.960 -0.003 0.000 0.302 273 G C -2.398 172.573 174.900 0.118 0.000 1.389 273 G CA -0.663 44.681 45.100 0.406 0.000 0.998 273 G HN 0.485 nan 8.290 nan 0.000 0.502 274 L N 1.809 123.050 121.223 0.029 0.000 2.294 274 L HA 0.726 5.064 4.340 -0.003 0.000 0.283 274 L C -0.178 176.595 176.870 -0.162 0.000 1.015 274 L CA -0.334 54.395 54.840 -0.185 0.000 0.831 274 L CB 1.552 43.431 42.059 -0.300 0.000 1.217 274 L HN 0.374 nan 8.230 nan 0.000 0.420 275 T N 6.439 120.733 114.554 -0.432 0.000 2.771 275 T HA 0.590 4.938 4.350 -0.003 0.000 0.281 275 T C -0.270 174.158 174.700 -0.454 0.000 0.982 275 T CA -0.287 61.483 62.100 -0.551 0.000 0.978 275 T CB 0.935 69.166 68.868 -1.061 0.000 0.930 275 T HN 0.448 nan 8.240 nan 0.000 0.447 276 L N 3.475 124.567 121.223 -0.219 0.000 2.305 276 L HA 0.597 4.935 4.340 -0.003 0.000 0.284 276 L C 0.596 177.432 176.870 -0.056 0.000 1.013 276 L CA -0.717 54.071 54.840 -0.088 0.000 0.819 276 L CB 1.412 43.491 42.059 0.034 0.000 1.227 276 L HN 0.718 nan 8.230 nan 0.000 0.417 277 S N 1.789 117.481 115.700 -0.014 0.000 2.704 277 S HA 0.597 5.065 4.470 -0.003 0.000 0.305 277 S C -2.201 172.430 174.600 0.053 0.000 1.107 277 S CA -1.538 56.681 58.200 0.032 0.000 0.993 277 S CB 2.040 65.290 63.200 0.084 0.000 1.110 277 S HN 0.282 nan 8.310 nan 0.000 0.534 278 P HA -0.146 nan 4.420 nan 0.000 0.216 278 P C 0.624 177.965 177.300 0.069 0.000 1.154 278 P CA 1.579 64.707 63.100 0.046 0.000 0.865 278 P CB 0.052 31.771 31.700 0.031 0.000 0.789 279 K N -0.967 119.470 120.400 0.062 0.000 2.438 279 K HA 0.230 4.548 4.320 -0.003 0.000 0.205 279 K C 0.478 177.101 176.600 0.038 0.000 1.033 279 K CA 0.268 56.598 56.287 0.071 0.000 1.089 279 K CB 0.775 33.299 32.500 0.040 0.000 0.857 279 K HN 0.359 nan 8.250 nan 0.000 0.522 280 E N 0.764 120.935 120.200 -0.047 0.000 2.421 280 E HA 0.181 4.529 4.350 -0.003 0.000 0.276 280 E C -1.541 174.814 176.600 -0.408 0.000 1.154 280 E CA -0.945 55.244 56.400 -0.353 0.000 0.883 280 E CB 0.842 30.439 29.700 -0.172 0.000 1.429 280 E HN 0.094 nan 8.360 nan 0.000 0.436 281 E N 0.109 119.985 120.200 -0.540 0.000 2.314 281 E HA 0.623 4.971 4.350 -0.003 0.000 0.272 281 E C -1.389 174.930 176.600 -0.468 0.000 0.884 281 E CA -0.877 55.263 56.400 -0.434 0.000 0.753 281 E CB 1.825 31.298 29.700 -0.379 0.000 1.213 281 E HN 0.570 nan 8.360 nan 0.000 0.432 282 Y N -0.173 119.767 120.300 -0.601 0.000 2.634 282 Y HA 0.680 5.229 4.550 -0.002 0.000 0.340 282 Y C -1.584 173.807 175.900 -0.849 0.000 1.058 282 Y CA -1.511 56.127 58.100 -0.769 0.000 1.081 282 Y CB 1.001 39.301 38.460 -0.266 0.000 1.295 282 Y HN 0.470 nan 8.280 nan 0.000 0.487 283 Y N 0.276 120.684 120.300 0.179 0.000 2.509 283 Y HA 0.745 5.294 4.550 -0.003 0.000 0.341 283 Y C -0.404 175.711 175.900 0.359 0.000 1.038 283 Y CA -1.481 56.653 58.100 0.057 0.000 1.089 283 Y CB 2.050 40.357 38.460 -0.257 0.000 1.241 283 Y HN 0.465 nan 8.280 nan 0.000 0.468 284 K N 1.755 122.439 120.400 0.473 0.000 2.482 284 K HA 0.767 5.085 4.320 -0.003 0.000 0.257 284 K C -2.071 174.860 176.600 0.552 0.000 0.969 284 K CA -1.092 55.489 56.287 0.491 0.000 0.842 284 K CB 2.908 35.597 32.500 0.315 0.000 1.359 284 K HN 0.478 nan 8.250 nan 0.000 0.441 285 L N 0.232 121.693 121.223 0.398 0.000 2.580 285 L HA 0.533 4.871 4.340 -0.003 0.000 0.266 285 L C -1.260 175.738 176.870 0.214 0.000 0.955 285 L CA 0.071 55.075 54.840 0.274 0.000 0.886 285 L CB 1.945 44.189 42.059 0.308 0.000 1.263 285 L HN 0.684 nan 8.230 nan 0.000 0.406 286 G N 3.738 112.668 108.800 0.217 0.000 2.368 286 G HA2 0.709 4.667 3.960 -0.003 0.000 0.320 286 G HA3 0.709 4.667 3.960 -0.003 0.000 0.320 286 G C -1.023 174.033 174.900 0.261 0.000 1.158 286 G CA -0.134 45.101 45.100 0.225 0.000 0.912 286 G HN 1.011 nan 8.290 nan 0.000 0.456 287 A N 2.666 125.648 122.820 0.271 0.000 2.258 287 A HA 0.633 4.951 4.320 -0.003 0.000 0.316 287 A C -0.908 176.800 177.584 0.208 0.000 1.279 287 A CA -0.651 51.511 52.037 0.208 0.000 0.876 287 A CB 0.402 19.395 19.000 -0.012 0.000 1.170 287 A HN 0.624 nan 8.150 nan 0.000 0.520 288 Y N 1.429 121.797 120.300 0.114 0.000 2.442 288 Y HA 0.136 4.685 4.550 -0.002 0.000 0.330 288 Y C 0.990 177.075 175.900 0.310 0.000 1.129 288 Y CA 0.689 58.875 58.100 0.143 0.000 1.365 288 Y CB 0.412 38.936 38.460 0.106 0.000 1.233 288 Y HN 0.791 nan 8.280 nan 0.000 0.529 289 Y N 2.038 122.403 120.300 0.107 0.000 2.479 289 Y HA 0.200 4.748 4.550 -0.002 0.000 0.283 289 Y C 0.015 176.203 175.900 0.480 0.000 1.109 289 Y CA 0.489 58.675 58.100 0.144 0.000 1.239 289 Y CB 0.357 38.639 38.460 -0.297 0.000 1.108 289 Y HN 0.605 nan 8.280 nan 0.000 0.548 290 H N 0.386 119.526 119.070 0.117 0.000 2.679 290 H HA 0.526 5.080 4.556 -0.003 0.000 0.360 290 H C -0.952 174.374 175.328 -0.003 0.000 1.105 290 H CA -0.675 55.380 56.048 0.012 0.000 1.196 290 H CB 2.329 32.068 29.762 -0.039 0.000 1.636 290 H HN 0.093 nan 8.280 nan 0.000 0.531 291 I N -0.681 119.816 120.570 -0.121 0.000 3.145 291 I HA 0.704 4.872 4.170 -0.003 0.000 0.313 291 I C -0.303 175.684 176.117 -0.217 0.000 1.122 291 I CA -0.823 60.335 61.300 -0.236 0.000 0.987 291 I CB 2.569 40.195 38.000 -0.624 0.000 1.236 291 I HN 0.594 nan 8.210 nan 0.000 0.453 292 T N -2.339 112.101 114.554 -0.189 0.000 2.716 292 T HA 0.383 4.731 4.350 -0.003 0.000 0.286 292 T C 0.152 174.758 174.700 -0.157 0.000 1.052 292 T CA -0.447 61.559 62.100 -0.157 0.000 1.024 292 T CB 1.355 70.146 68.868 -0.128 0.000 1.349 292 T HN 0.589 nan 8.240 nan 0.000 0.525 293 D N 0.109 120.436 120.400 -0.122 0.000 2.263 293 D HA -0.040 4.598 4.640 -0.003 0.000 0.208 293 D C 2.204 178.444 176.300 -0.101 0.000 0.971 293 D CA 0.596 54.533 54.000 -0.106 0.000 0.867 293 D CB -0.393 40.359 40.800 -0.080 0.000 0.929 293 D HN 0.340 nan 8.370 nan 0.000 0.492 294 V N 0.757 120.612 119.914 -0.098 0.000 2.255 294 V HA -0.295 3.823 4.120 -0.003 0.000 0.247 294 V C 2.378 178.409 176.094 -0.106 0.000 1.051 294 V CA 1.706 63.961 62.300 -0.076 0.000 1.018 294 V CB -0.504 31.281 31.823 -0.063 0.000 0.641 294 V HN 0.108 nan 8.190 nan 0.000 0.445 295 Q N -0.236 119.465 119.800 -0.165 0.000 2.124 295 Q HA -0.136 4.202 4.340 -0.003 0.000 0.202 295 Q C 2.345 178.211 176.000 -0.224 0.000 0.977 295 Q CA 1.543 57.192 55.803 -0.257 0.000 0.850 295 Q CB -0.407 28.092 28.738 -0.398 0.000 0.901 295 Q HN 0.556 nan 8.270 nan 0.000 0.429 296 R N -0.669 119.718 120.500 -0.188 0.000 2.096 296 R HA -0.067 4.271 4.340 -0.003 0.000 0.235 296 R C 2.286 178.519 176.300 -0.111 0.000 1.127 296 R CA 1.270 57.282 56.100 -0.148 0.000 0.968 296 R CB -0.612 29.612 30.300 -0.128 0.000 0.861 296 R HN 0.387 nan 8.270 nan 0.000 0.440 297 G N 1.038 109.782 108.800 -0.094 0.000 2.408 297 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.217 297 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.217 297 G C 1.463 176.329 174.900 -0.057 0.000 1.150 297 G CA 0.236 45.296 45.100 -0.068 0.000 0.776 297 G HN 0.103 nan 8.290 nan 0.000 0.542 298 L N -0.130 121.060 121.223 -0.055 0.000 2.046 298 L HA 0.007 4.345 4.340 -0.003 0.000 0.208 298 L C 2.887 179.754 176.870 -0.004 0.000 1.077 298 L CA 0.537 55.380 54.840 0.005 0.000 0.747 298 L CB -0.350 41.596 42.059 -0.188 0.000 0.896 298 L HN 0.181 nan 8.230 nan 0.000 0.432 299 L N -0.391 120.772 121.223 -0.100 0.000 2.083 299 L HA -0.236 4.102 4.340 -0.003 0.000 0.209 299 L C 2.654 179.489 176.870 -0.058 0.000 1.083 299 L CA 1.404 56.195 54.840 -0.081 0.000 0.752 299 L CB -0.394 41.601 42.059 -0.105 0.000 0.899 299 L HN 0.229 nan 8.230 nan 0.000 0.433 300 K N -0.319 120.034 120.400 -0.077 0.000 2.097 300 K HA -0.102 4.216 4.320 -0.003 0.000 0.205 300 K C 2.149 178.669 176.600 -0.133 0.000 1.050 300 K CA 1.286 57.521 56.287 -0.087 0.000 0.938 300 K CB -0.137 32.313 32.500 -0.083 0.000 0.718 300 K HN 0.285 nan 8.250 nan 0.000 0.442 301 A N 0.195 122.893 122.820 -0.203 0.000 1.930 301 A HA -0.008 4.310 4.320 -0.003 0.000 0.215 301 A C 1.477 178.698 177.584 -0.605 0.000 1.176 301 A CA 0.991 52.755 52.037 -0.455 0.000 0.632 301 A CB -0.174 18.428 19.000 -0.663 0.000 0.819 301 A HN 0.222 nan 8.150 nan 0.000 0.445 302 F N -1.112 118.804 119.950 -0.058 0.000 2.706 302 F HA 0.290 4.816 4.527 -0.003 0.000 0.308 302 F C 0.582 176.357 175.800 -0.041 0.000 1.095 302 F CA -0.366 57.614 58.000 -0.032 0.000 1.244 302 F CB 0.377 39.369 39.000 -0.013 0.000 1.063 302 F HN 0.122 nan 8.300 nan 0.000 0.582 303 D N 0.000 120.445 120.400 0.076 0.000 6.856 303 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 303 D CA 0.000 54.024 54.000 0.039 0.000 0.868 303 D CB 0.000 40.813 40.800 0.022 0.000 0.688 303 D HN 0.000 nan 8.370 nan 0.000 0.683