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 2hlz_1_A DATA FIRST_RESID 3 DATA SEQUENCE GSQILCVGLV VLDVISLVDK YPKEDSEIRC LSQRWQRGGN ASNSCTILSL DATA SEQUENCE LGAPCAFXGS XAPGHVADFV LDDLRRYSVD LRYTVFQTTG SVPIATVIIN DATA SEQUENCE EASGSRTILY YDRSLPDVSA TDFEKVDLTQ FKWIHIEGRN ASEQVKXLQR DATA SEQUENCE IDAHNTRQPP EQKIRVSVEV EKPREELFQL FGYGDVVFVS KDVAKHLGFQ DATA SEQUENCE SAEEALRGLY GRVRKGAVLV CAWAEEGADA LGPDGKLLHS DAFPPPRVVD DATA SEQUENCE TLGAGDTFNA SVIFSLSQGR SVQEALRFGC QVAGKKCGLQ GFDGIV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 3 G C 0.000 174.910 174.900 0.017 0.000 0.946 3 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 4 S N -1.137 114.563 115.700 -0.000 0.000 2.603 4 S HA 0.306 4.775 4.470 -0.002 0.000 0.232 4 S C 0.621 175.276 174.600 0.092 0.000 1.016 4 S CA -0.231 57.998 58.200 0.048 0.000 0.976 4 S CB 0.404 63.622 63.200 0.030 0.000 0.921 4 S HN 0.394 nan 8.310 nan 0.000 0.516 5 Q N 0.671 120.527 119.800 0.093 0.000 2.256 5 Q HA 0.547 4.886 4.340 -0.002 0.000 0.232 5 Q C -0.778 175.472 176.000 0.417 0.000 0.965 5 Q CA -0.318 55.621 55.803 0.226 0.000 0.908 5 Q CB 1.153 30.017 28.738 0.210 0.000 1.209 5 Q HN 0.418 nan 8.270 nan 0.000 0.489 6 I N 2.126 122.924 120.570 0.380 0.000 2.362 6 I HA 0.196 4.365 4.170 -0.002 0.000 0.289 6 I C -0.857 175.407 176.117 0.245 0.000 0.994 6 I CA -0.810 60.691 61.300 0.334 0.000 1.158 6 I CB 1.137 39.246 38.000 0.182 0.000 1.315 6 I HN 0.308 nan 8.210 nan 0.000 0.451 7 L N 7.484 128.700 121.223 -0.012 0.000 2.276 7 L HA 0.418 4.757 4.340 -0.002 0.000 0.286 7 L C -0.759 176.059 176.870 -0.086 0.000 1.061 7 L CA 0.204 54.851 54.840 -0.322 0.000 0.807 7 L CB 0.839 42.258 42.059 -1.067 0.000 1.177 7 L HN 0.647 nan 8.230 nan 0.000 0.429 8 C N 5.053 124.331 119.300 -0.037 0.000 2.301 8 C HA 0.583 5.042 4.460 -0.002 0.000 0.323 8 C C -0.174 174.741 174.990 -0.126 0.000 1.265 8 C CA -1.090 57.944 59.018 0.026 0.000 1.503 8 C CB 0.741 28.563 27.740 0.138 0.000 2.195 8 C HN 0.546 nan 8.230 nan 0.000 0.477 9 V N 4.327 124.132 119.914 -0.181 0.000 2.370 9 V HA 0.920 5.039 4.120 -0.002 0.000 0.279 9 V C 0.720 176.680 176.094 -0.223 0.000 1.029 9 V CA 0.651 62.793 62.300 -0.262 0.000 0.870 9 V CB 0.669 32.346 31.823 -0.244 0.000 0.984 9 V HN 1.234 nan 8.190 nan 0.000 0.451 10 G N 3.971 112.638 108.800 -0.221 0.000 2.452 10 G HA2 0.286 4.245 3.960 -0.002 0.000 0.224 10 G HA3 0.286 4.245 3.960 -0.002 0.000 0.224 10 G C -1.460 173.447 174.900 0.012 0.000 1.208 10 G CA -0.982 44.060 45.100 -0.097 0.000 0.946 10 G HN 0.523 nan 8.290 nan 0.000 0.481 11 L N 0.382 121.673 121.223 0.113 0.000 2.379 11 L HA 0.718 5.057 4.340 -0.002 0.000 0.269 11 L C 0.184 177.238 176.870 0.306 0.000 1.084 11 L CA -0.969 53.981 54.840 0.183 0.000 0.802 11 L CB 1.552 43.680 42.059 0.115 0.000 1.175 11 L HN 0.376 nan 8.230 nan 0.000 0.448 12 V N 3.350 123.431 119.914 0.278 0.000 2.547 12 V HA 0.610 4.729 4.120 -0.002 0.000 0.299 12 V C -0.492 175.634 176.094 0.054 0.000 1.040 12 V CA -0.347 61.992 62.300 0.065 0.000 0.913 12 V CB 2.128 33.867 31.823 -0.140 0.000 0.992 12 V HN 0.447 nan 8.190 nan 0.000 0.449 13 V N 6.768 126.698 119.914 0.027 0.000 2.709 13 V HA 0.428 4.547 4.120 -0.002 0.000 0.308 13 V C -0.530 175.548 176.094 -0.027 0.000 1.062 13 V CA -0.786 61.522 62.300 0.012 0.000 0.901 13 V CB 1.775 33.654 31.823 0.094 0.000 1.003 13 V HN 0.816 nan 8.190 nan 0.000 0.425 14 L N 4.009 125.170 121.223 -0.103 0.000 2.315 14 L HA 0.494 4.833 4.340 -0.002 0.000 0.283 14 L C -0.322 176.423 176.870 -0.208 0.000 1.089 14 L CA 0.479 55.211 54.840 -0.179 0.000 0.833 14 L CB 0.467 42.306 42.059 -0.367 0.000 1.170 14 L HN 0.554 nan 8.230 nan 0.000 0.442 15 D N 4.862 125.185 120.400 -0.128 0.000 2.313 15 D HA 0.231 4.870 4.640 -0.002 0.000 0.239 15 D C -0.608 175.580 176.300 -0.186 0.000 1.142 15 D CA 0.030 53.971 54.000 -0.100 0.000 0.847 15 D CB 1.715 42.521 40.800 0.010 0.000 1.082 15 D HN 0.267 nan 8.370 nan 0.000 0.480 16 V N 4.631 124.413 119.914 -0.221 0.000 2.304 16 V HA 0.297 4.416 4.120 -0.002 0.000 0.269 16 V C 0.533 176.600 176.094 -0.046 0.000 1.036 16 V CA -0.593 61.589 62.300 -0.197 0.000 0.840 16 V CB 0.512 32.170 31.823 -0.275 0.000 1.036 16 V HN 0.368 nan 8.190 nan 0.000 0.466 17 I N 3.761 124.343 120.570 0.019 0.000 2.321 17 I HA 0.351 4.520 4.170 -0.002 0.000 0.291 17 I C 0.342 176.479 176.117 0.033 0.000 0.998 17 I CA 0.231 61.546 61.300 0.025 0.000 1.227 17 I CB 1.585 39.604 38.000 0.031 0.000 1.368 17 I HN 0.477 nan 8.210 nan 0.000 0.466 18 S N 6.891 122.603 115.700 0.018 0.000 2.437 18 S HA 0.494 4.963 4.470 -0.002 0.000 0.305 18 S C -0.543 174.064 174.600 0.011 0.000 1.109 18 S CA -0.483 57.725 58.200 0.013 0.000 1.099 18 S CB 1.337 64.537 63.200 -0.000 0.000 1.004 18 S HN 0.320 nan 8.310 nan 0.000 0.475 19 L N 5.774 127.003 121.223 0.010 0.000 2.282 19 L HA 0.694 5.033 4.340 -0.002 0.000 0.288 19 L C -0.522 176.351 176.870 0.005 0.000 1.033 19 L CA -0.285 54.561 54.840 0.009 0.000 0.807 19 L CB 1.089 43.152 42.059 0.007 0.000 1.209 19 L HN 0.513 nan 8.230 nan 0.000 0.423 20 V N 1.134 121.053 119.914 0.009 0.000 3.102 20 V HA 0.621 4.740 4.120 -0.002 0.000 0.312 20 V C 0.029 176.132 176.094 0.014 0.000 1.135 20 V CA -0.443 61.858 62.300 0.003 0.000 1.022 20 V CB 1.814 33.627 31.823 -0.016 0.000 1.056 20 V HN 0.732 nan 8.190 nan 0.000 0.436 21 D N -0.251 120.155 120.400 0.010 0.000 2.348 21 D HA 0.185 4.824 4.640 -0.002 0.000 0.211 21 D C 0.277 176.593 176.300 0.027 0.000 0.998 21 D CA 0.423 54.432 54.000 0.016 0.000 0.873 21 D CB 0.290 41.096 40.800 0.009 0.000 0.925 21 D HN 0.670 nan 8.370 nan 0.000 0.524 22 K N -1.368 119.051 120.400 0.031 0.000 2.556 22 K HA 0.242 4.561 4.320 -0.002 0.000 0.274 22 K C -1.802 174.843 176.600 0.074 0.000 0.966 22 K CA -0.940 55.380 56.287 0.056 0.000 0.865 22 K CB 2.005 34.526 32.500 0.036 0.000 1.444 22 K HN -0.124 nan 8.250 nan 0.000 0.433 23 Y N 2.591 122.890 120.300 -0.001 0.000 2.377 23 Y HA 0.225 4.774 4.550 -0.001 0.000 0.330 23 Y C -2.073 173.826 175.900 -0.001 0.000 1.108 23 Y CA -1.587 56.513 58.100 -0.001 0.000 1.308 23 Y CB 0.623 39.083 38.460 -0.001 0.000 1.216 23 Y HN 0.333 nan 8.280 nan 0.000 0.518 24 P HA 0.090 nan 4.420 nan 0.000 0.271 24 P C -1.158 176.012 177.300 -0.217 0.000 1.226 24 P CA -0.296 62.591 63.100 -0.354 0.000 0.765 24 P CB 0.480 31.944 31.700 -0.394 0.000 0.835 25 K N 2.783 123.136 120.400 -0.078 0.000 2.350 25 K HA 0.029 4.348 4.320 -0.002 0.000 0.279 25 K C 0.244 176.821 176.600 -0.038 0.000 1.027 25 K CA -0.359 55.916 56.287 -0.020 0.000 0.969 25 K CB 0.459 32.957 32.500 -0.003 0.000 0.954 25 K HN 0.454 nan 8.250 nan 0.000 0.474 26 E N 3.234 123.427 120.200 -0.012 0.000 2.415 26 E HA -0.142 4.207 4.350 -0.002 0.000 0.263 26 E C -0.435 176.155 176.600 -0.016 0.000 0.995 26 E CA 0.570 56.962 56.400 -0.014 0.000 0.915 26 E CB 0.353 30.057 29.700 0.008 0.000 0.951 26 E HN 0.796 nan 8.360 nan 0.000 0.449 27 D N 1.492 121.878 120.400 -0.023 0.000 2.911 27 D HA -0.186 4.453 4.640 -0.002 0.000 0.199 27 D C -0.493 175.793 176.300 -0.024 0.000 1.041 27 D CA 1.397 55.385 54.000 -0.020 0.000 1.013 27 D CB -1.203 39.590 40.800 -0.012 0.000 1.093 27 D HN 0.449 nan 8.370 nan 0.000 0.431 28 S N -0.531 115.150 115.700 -0.032 0.000 2.713 28 S HA 0.613 5.082 4.470 -0.002 0.000 0.277 28 S C 0.059 174.635 174.600 -0.039 0.000 1.168 28 S CA -0.546 57.635 58.200 -0.032 0.000 0.994 28 S CB 2.303 65.483 63.200 -0.034 0.000 1.054 28 S HN 0.307 nan 8.310 nan 0.000 0.555 29 E N -0.249 119.930 120.200 -0.035 0.000 2.234 29 E HA 0.642 4.991 4.350 -0.002 0.000 0.266 29 E C -1.566 175.012 176.600 -0.037 0.000 0.877 29 E CA -0.747 55.631 56.400 -0.036 0.000 0.758 29 E CB 1.443 31.126 29.700 -0.028 0.000 1.170 29 E HN 0.707 nan 8.360 nan 0.000 0.415 30 I N 3.237 123.781 120.570 -0.043 0.000 2.647 30 I HA 0.477 4.646 4.170 -0.002 0.000 0.295 30 I C -1.081 175.016 176.117 -0.034 0.000 1.078 30 I CA -1.065 60.211 61.300 -0.040 0.000 1.048 30 I CB 1.487 39.453 38.000 -0.057 0.000 1.239 30 I HN 0.548 nan 8.210 nan 0.000 0.421 31 R N 6.362 126.847 120.500 -0.025 0.000 2.265 31 R HA 0.390 4.729 4.340 -0.002 0.000 0.314 31 R C -1.154 175.135 176.300 -0.018 0.000 1.053 31 R CA -0.182 55.906 56.100 -0.019 0.000 0.931 31 R CB 0.474 30.765 30.300 -0.014 0.000 1.024 31 R HN 0.724 nan 8.270 nan 0.000 0.457 32 C N 5.992 125.282 119.300 -0.017 0.000 2.642 32 C HA 0.022 4.481 4.460 -0.002 0.000 0.420 32 C C 1.742 176.728 174.990 -0.007 0.000 1.349 32 C CA -0.652 58.359 59.018 -0.011 0.000 1.821 32 C CB -0.498 27.238 27.740 -0.007 0.000 2.637 32 C HN 0.841 nan 8.230 nan 0.000 0.605 33 L N 3.280 124.501 121.223 -0.004 0.000 2.027 33 L HA -0.005 4.334 4.340 -0.002 0.000 0.206 33 L C 1.453 178.323 176.870 0.000 0.000 1.074 33 L CA 1.875 56.714 54.840 -0.001 0.000 0.745 33 L CB -0.841 41.218 42.059 0.001 0.000 0.898 33 L HN 0.940 nan 8.230 nan 0.000 0.433 34 S N -2.679 113.023 115.700 0.003 0.000 2.636 34 S HA 0.637 5.106 4.470 -0.002 0.000 0.268 34 S C -0.962 173.646 174.600 0.014 0.000 1.159 34 S CA -0.923 57.281 58.200 0.006 0.000 0.815 34 S CB 2.459 65.664 63.200 0.007 0.000 1.130 34 S HN 0.114 nan 8.310 nan 0.000 0.471 35 Q N 0.112 119.925 119.800 0.022 0.000 2.353 35 Q HA 0.655 4.994 4.340 -0.002 0.000 0.275 35 Q C -1.793 174.243 176.000 0.060 0.000 1.029 35 Q CA -0.684 55.144 55.803 0.042 0.000 0.848 35 Q CB 1.806 30.569 28.738 0.042 0.000 1.390 35 Q HN 0.944 nan 8.270 nan 0.000 0.401 36 R N 1.004 121.568 120.500 0.107 0.000 2.692 36 R HA 0.490 4.829 4.340 -0.002 0.000 0.269 36 R C -1.774 174.700 176.300 0.289 0.000 1.030 36 R CA -0.833 55.355 56.100 0.147 0.000 0.882 36 R CB 0.752 31.117 30.300 0.109 0.000 1.250 36 R HN 0.345 nan 8.270 nan 0.000 0.465 37 W N 1.426 122.682 121.300 -0.073 0.000 2.376 37 W HA 0.464 5.123 4.660 -0.002 0.000 0.322 37 W C -0.073 176.492 176.519 0.077 0.000 1.160 37 W CA -0.288 56.964 57.345 -0.155 0.000 1.218 37 W CB 1.417 30.497 29.460 -0.633 0.000 1.205 37 W HN 0.607 nan 8.180 nan 0.000 0.559 38 Q N 2.718 122.701 119.800 0.305 0.000 2.289 38 Q HA 0.331 4.670 4.340 -0.002 0.000 0.270 38 Q C -0.457 175.743 176.000 0.334 0.000 1.038 38 Q CA -0.996 55.018 55.803 0.352 0.000 0.812 38 Q CB 1.977 30.838 28.738 0.205 0.000 1.300 38 Q HN 0.547 nan 8.270 nan 0.000 0.427 39 R N 2.017 122.750 120.500 0.390 0.000 2.442 39 R HA 0.482 4.821 4.340 -0.002 0.000 0.291 39 R C -0.438 175.937 176.300 0.125 0.000 1.069 39 R CA 0.636 56.872 56.100 0.227 0.000 1.022 39 R CB 0.384 30.742 30.300 0.097 0.000 0.976 39 R HN 0.726 nan 8.270 nan 0.000 0.443 40 G N 1.243 110.084 108.800 0.068 0.000 3.166 40 G HA2 0.648 4.607 3.960 -0.002 0.000 0.267 40 G HA3 0.648 4.607 3.960 -0.002 0.000 0.267 40 G C -0.540 174.375 174.900 0.027 0.000 1.256 40 G CA -0.562 44.579 45.100 0.069 0.000 0.859 40 G HN 0.965 nan 8.290 nan 0.000 0.590 41 G N -0.960 107.877 108.800 0.061 0.000 2.719 41 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.686 41 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.686 41 G C 0.307 175.237 174.900 0.050 0.000 1.201 41 G CA 0.312 45.454 45.100 0.070 0.000 0.768 41 G HN 0.701 nan 8.290 nan 0.000 0.629 42 N N 0.574 119.308 118.700 0.057 0.000 2.058 42 N HA -0.047 4.692 4.740 -0.002 0.000 0.191 42 N C 2.805 178.349 175.510 0.057 0.000 1.037 42 N CA 2.596 55.670 53.050 0.040 0.000 0.848 42 N CB -0.461 38.046 38.487 0.033 0.000 1.021 42 N HN 1.154 nan 8.380 nan 0.000 0.422 43 A N -0.059 122.832 122.820 0.117 0.000 1.930 43 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 43 A C 2.400 180.114 177.584 0.217 0.000 1.175 43 A CA 1.780 53.927 52.037 0.184 0.000 0.627 43 A CB -0.900 18.203 19.000 0.171 0.000 0.815 43 A HN 0.320 nan 8.150 nan 0.000 0.443 44 S N 0.414 116.216 115.700 0.169 0.000 2.353 44 S HA -0.218 4.251 4.470 -0.002 0.000 0.222 44 S C 1.970 176.449 174.600 -0.202 0.000 1.035 44 S CA 1.792 59.909 58.200 -0.139 0.000 1.025 44 S CB -0.569 62.452 63.200 -0.299 0.000 0.902 44 S HN 0.634 nan 8.310 nan 0.000 0.440 45 N N 1.245 119.827 118.700 -0.196 0.000 2.166 45 N HA -0.015 4.724 4.740 -0.002 0.000 0.186 45 N C 1.957 177.228 175.510 -0.398 0.000 1.019 45 N CA 1.335 54.155 53.050 -0.384 0.000 0.856 45 N CB -0.867 37.448 38.487 -0.287 0.000 0.993 45 N HN 0.381 nan 8.380 nan 0.000 0.426 46 S N 0.261 115.832 115.700 -0.215 0.000 2.370 46 S HA -0.120 4.349 4.470 -0.002 0.000 0.226 46 S C 2.275 176.763 174.600 -0.186 0.000 1.033 46 S CA 0.938 59.025 58.200 -0.189 0.000 1.011 46 S CB -0.349 62.805 63.200 -0.077 0.000 0.852 46 S HN 0.465 nan 8.310 nan 0.000 0.457 47 C N 1.262 120.483 119.300 -0.132 0.000 2.440 47 C HA -0.039 4.420 4.460 -0.002 0.000 0.278 47 C C 2.932 177.785 174.990 -0.228 0.000 1.295 47 C CA 0.966 59.920 59.018 -0.107 0.000 1.738 47 C CB -1.691 26.041 27.740 -0.012 0.000 1.987 47 C HN 0.612 nan 8.230 nan 0.000 0.492 48 T N 1.704 116.008 114.554 -0.417 0.000 2.684 48 T HA -0.136 4.213 4.350 -0.002 0.000 0.267 48 T C 1.694 176.129 174.700 -0.441 0.000 1.036 48 T CA 1.421 63.124 62.100 -0.661 0.000 1.148 48 T CB -0.195 68.127 68.868 -0.910 0.000 0.863 48 T HN 0.315 nan 8.240 nan 0.000 0.436 49 I N 0.937 121.257 120.570 -0.417 0.000 2.202 49 I HA -0.033 4.136 4.170 -0.002 0.000 0.242 49 I C 2.422 178.400 176.117 -0.232 0.000 1.091 49 I CA 1.117 62.235 61.300 -0.303 0.000 1.368 49 I CB -1.361 36.453 38.000 -0.310 0.000 1.058 49 I HN 0.261 nan 8.210 nan 0.000 0.410 50 L N 0.215 121.320 121.223 -0.197 0.000 2.042 50 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 50 L C 2.813 179.622 176.870 -0.102 0.000 1.076 50 L CA 1.686 56.445 54.840 -0.134 0.000 0.749 50 L CB -0.655 41.370 42.059 -0.058 0.000 0.893 50 L HN 0.264 nan 8.230 nan 0.000 0.432 51 S N 0.182 115.844 115.700 -0.064 0.000 2.359 51 S HA -0.170 4.299 4.470 -0.002 0.000 0.224 51 S C 2.012 176.620 174.600 0.012 0.000 1.035 51 S CA 1.254 59.463 58.200 0.016 0.000 1.018 51 S CB -0.252 63.007 63.200 0.098 0.000 0.876 51 S HN 0.320 nan 8.310 nan 0.000 0.448 52 L N 0.742 121.962 121.223 -0.006 0.000 2.131 52 L HA -0.013 4.326 4.340 -0.002 0.000 0.210 52 L C 2.193 178.999 176.870 -0.106 0.000 1.092 52 L CA 0.917 55.754 54.840 -0.004 0.000 0.759 52 L CB -0.364 41.705 42.059 0.018 0.000 0.903 52 L HN 0.357 nan 8.230 nan 0.000 0.435 53 L N -0.995 120.078 121.223 -0.250 0.000 2.418 53 L HA 0.099 4.438 4.340 -0.002 0.000 0.218 53 L C 1.426 178.046 176.870 -0.418 0.000 1.125 53 L CA 0.744 55.276 54.840 -0.513 0.000 0.835 53 L CB -0.218 41.178 42.059 -1.105 0.000 0.953 53 L HN 0.472 nan 8.230 nan 0.000 0.454 54 G N -0.399 108.301 108.800 -0.165 0.000 2.159 54 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.170 54 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.170 54 G C 0.132 175.100 174.900 0.113 0.000 1.007 54 G CA -0.234 44.872 45.100 0.011 0.000 0.672 54 G HN 0.367 nan 8.290 nan 0.000 0.507 55 A N 0.976 123.866 122.820 0.116 0.000 2.256 55 A HA 0.780 5.099 4.320 -0.002 0.000 0.317 55 A C -2.111 175.545 177.584 0.121 0.000 1.318 55 A CA -1.474 50.678 52.037 0.191 0.000 0.894 55 A CB 0.749 19.938 19.000 0.314 0.000 1.165 55 A HN 0.055 nan 8.150 nan 0.000 0.525 56 P HA 0.110 nan 4.420 nan 0.000 0.258 56 P C -0.077 177.311 177.300 0.147 0.000 1.172 56 P CA 0.428 63.596 63.100 0.114 0.000 0.762 56 P CB -0.093 31.666 31.700 0.099 0.000 0.764 57 C N 1.831 121.222 119.300 0.151 0.000 3.213 57 C HA 0.952 5.411 4.460 -0.002 0.000 0.319 57 C C -0.709 174.419 174.990 0.230 0.000 1.386 57 C CA -1.157 57.977 59.018 0.193 0.000 1.494 57 C CB 1.361 29.179 27.740 0.130 0.000 1.905 57 C HN 0.592 nan 8.230 nan 0.000 0.456 58 A N 0.471 123.455 122.820 0.273 0.000 2.393 58 A HA 0.791 5.110 4.320 -0.002 0.000 0.306 58 A C -1.115 176.607 177.584 0.230 0.000 1.050 58 A CA -0.273 51.944 52.037 0.299 0.000 0.724 58 A CB 0.999 20.294 19.000 0.491 0.000 1.248 58 A HN 1.261 nan 8.150 nan 0.000 0.424 65 P HA 0.503 nan 4.420 nan 0.000 0.268 65 P C 0.677 178.034 177.300 0.095 0.000 1.208 65 P CA 1.432 64.601 63.100 0.115 0.000 0.777 65 P CB 0.751 32.439 31.700 -0.020 0.000 0.875 66 G N -1.412 107.437 108.800 0.082 0.000 2.353 66 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.424 66 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.424 66 G C 0.413 175.382 174.900 0.115 0.000 1.320 66 G CA -0.006 45.145 45.100 0.086 0.000 0.995 66 G HN 0.508 nan 8.290 nan 0.000 0.580 67 H N -1.383 117.759 119.070 0.120 0.000 2.319 67 H HA -0.094 4.461 4.556 -0.002 0.000 0.299 67 H C 2.922 178.393 175.328 0.239 0.000 1.092 67 H CA 3.516 59.659 56.048 0.158 0.000 1.302 67 H CB -0.241 29.610 29.762 0.147 0.000 1.373 67 H HN 0.764 nan 8.280 nan 0.000 0.497 68 V N 1.090 121.139 119.914 0.225 0.000 2.307 68 V HA -0.148 3.971 4.120 -0.002 0.000 0.245 68 V C 3.139 179.397 176.094 0.272 0.000 1.045 68 V CA 1.705 64.157 62.300 0.253 0.000 1.024 68 V CB -1.549 30.332 31.823 0.097 0.000 0.651 68 V HN 0.810 nan 8.190 nan 0.000 0.449 69 A N -0.134 122.813 122.820 0.212 0.000 1.940 69 A HA -0.264 4.055 4.320 -0.002 0.000 0.219 69 A C 1.962 179.680 177.584 0.224 0.000 1.176 69 A CA 2.040 54.211 52.037 0.224 0.000 0.631 69 A CB -0.625 18.540 19.000 0.274 0.000 0.814 69 A HN 0.552 nan 8.150 nan 0.000 0.446 70 D N -1.032 119.494 120.400 0.210 0.000 2.123 70 D HA -0.154 4.485 4.640 -0.002 0.000 0.196 70 D C 1.600 178.015 176.300 0.191 0.000 0.992 70 D CA 1.399 55.502 54.000 0.172 0.000 0.833 70 D CB -0.474 40.411 40.800 0.141 0.000 0.954 70 D HN 0.529 nan 8.370 nan 0.000 0.455 71 F N 1.380 121.418 119.950 0.148 0.000 2.102 71 F HA -0.202 4.324 4.527 -0.002 0.000 0.298 71 F C 2.181 178.065 175.800 0.139 0.000 1.105 71 F CA 1.045 59.146 58.000 0.168 0.000 1.239 71 F CB -0.288 38.903 39.000 0.318 0.000 0.991 71 F HN -0.221 nan 8.300 nan 0.000 0.474 72 V N 1.116 121.145 119.914 0.193 0.000 2.261 72 V HA -0.325 3.794 4.120 -0.002 0.000 0.246 72 V C 2.494 178.548 176.094 -0.066 0.000 1.047 72 V CA 2.215 64.532 62.300 0.029 0.000 1.015 72 V CB -0.820 31.059 31.823 0.094 0.000 0.642 72 V HN 0.399 nan 8.190 nan 0.000 0.446 73 L N 0.075 121.311 121.223 0.021 0.000 2.042 73 L HA -0.240 4.099 4.340 -0.002 0.000 0.210 73 L C 2.371 179.234 176.870 -0.011 0.000 1.076 73 L CA 2.218 57.079 54.840 0.035 0.000 0.749 73 L CB -0.771 41.359 42.059 0.119 0.000 0.893 73 L HN 0.440 nan 8.230 nan 0.000 0.432 74 D N 0.019 120.391 120.400 -0.047 0.000 2.104 74 D HA -0.269 4.370 4.640 -0.002 0.000 0.194 74 D C 1.805 178.033 176.300 -0.120 0.000 0.994 74 D CA 1.721 55.673 54.000 -0.079 0.000 0.830 74 D CB 0.047 40.790 40.800 -0.095 0.000 0.959 74 D HN 0.300 nan 8.370 nan 0.000 0.452 75 D N -1.049 119.213 120.400 -0.229 0.000 2.097 75 D HA -0.128 4.511 4.640 -0.002 0.000 0.195 75 D C 2.228 178.562 176.300 0.056 0.000 0.989 75 D CA 0.998 54.910 54.000 -0.147 0.000 0.827 75 D CB -0.092 40.532 40.800 -0.295 0.000 0.966 75 D HN 0.233 nan 8.370 nan 0.000 0.456 76 L N 0.198 121.417 121.223 -0.008 0.000 2.013 76 L HA -0.229 4.110 4.340 -0.002 0.000 0.212 76 L C 2.726 179.642 176.870 0.077 0.000 1.073 76 L CA 1.408 56.267 54.840 0.033 0.000 0.753 76 L CB -0.560 41.483 42.059 -0.028 0.000 0.890 76 L HN 0.114 nan 8.230 nan 0.000 0.432 77 R N 0.337 120.858 120.500 0.035 0.000 2.113 77 R HA -0.232 4.107 4.340 -0.002 0.000 0.244 77 R C 2.443 178.747 176.300 0.008 0.000 1.142 77 R CA 1.926 58.041 56.100 0.024 0.000 0.953 77 R CB -0.183 30.120 30.300 0.004 0.000 0.860 77 R HN 0.301 nan 8.270 nan 0.000 0.438 78 R N -1.187 119.299 120.500 -0.023 0.000 2.120 78 R HA -0.157 4.182 4.340 -0.002 0.000 0.234 78 R C 1.495 177.673 176.300 -0.203 0.000 1.123 78 R CA 1.523 57.548 56.100 -0.125 0.000 0.975 78 R CB -0.124 30.058 30.300 -0.198 0.000 0.866 78 R HN 0.376 nan 8.270 nan 0.000 0.446 79 Y N -0.061 120.218 120.300 -0.036 0.000 2.466 79 Y HA 0.117 4.666 4.550 -0.002 0.000 0.272 79 Y C 0.676 176.568 175.900 -0.013 0.000 1.169 79 Y CA -0.051 58.032 58.100 -0.028 0.000 1.285 79 Y CB 0.553 38.988 38.460 -0.041 0.000 1.078 79 Y HN -0.098 nan 8.280 nan 0.000 0.523 80 S N -0.283 115.477 115.700 0.100 0.000 3.641 80 S HA -0.142 4.327 4.470 -0.002 0.000 0.346 80 S C -0.053 174.608 174.600 0.101 0.000 1.074 80 S CA 0.295 58.541 58.200 0.077 0.000 1.026 80 S CB -2.030 61.202 63.200 0.054 0.000 0.908 80 S HN 0.118 nan 8.310 nan 0.000 0.479 81 V N 2.243 122.228 119.914 0.117 0.000 2.455 81 V HA 0.188 4.307 4.120 -0.002 0.000 0.273 81 V C 0.799 176.970 176.094 0.129 0.000 1.045 81 V CA -0.601 61.771 62.300 0.121 0.000 0.976 81 V CB 1.139 33.023 31.823 0.102 0.000 0.993 81 V HN 0.466 nan 8.190 nan 0.000 0.475 82 D N 4.160 124.650 120.400 0.151 0.000 2.487 82 D HA 0.023 4.662 4.640 -0.002 0.000 0.243 82 D C 0.712 177.112 176.300 0.167 0.000 1.154 82 D CA 0.372 54.461 54.000 0.148 0.000 0.876 82 D CB 1.012 41.922 40.800 0.183 0.000 1.161 82 D HN 0.474 nan 8.370 nan 0.000 0.478 83 L N 3.727 125.021 121.223 0.117 0.000 2.607 83 L HA 0.096 4.435 4.340 -0.002 0.000 0.228 83 L C 2.132 179.032 176.870 0.050 0.000 1.123 83 L CA -0.301 54.610 54.840 0.119 0.000 0.890 83 L CB -0.138 41.988 42.059 0.110 0.000 1.103 83 L HN 0.308 nan 8.230 nan 0.000 0.468 84 R N 1.156 121.633 120.500 -0.038 0.000 2.119 84 R HA -0.237 4.102 4.340 -0.002 0.000 0.246 84 R C 1.062 177.110 176.300 -0.419 0.000 1.146 84 R CA 2.099 58.029 56.100 -0.283 0.000 0.962 84 R CB -0.451 29.562 30.300 -0.478 0.000 0.863 84 R HN 0.306 nan 8.270 nan 0.000 0.442 85 Y N 0.282 120.615 120.300 0.055 0.000 2.607 85 Y HA 0.233 4.782 4.550 -0.002 0.000 0.266 85 Y C 0.066 175.912 175.900 -0.090 0.000 1.178 85 Y CA 0.090 58.180 58.100 -0.017 0.000 1.226 85 Y CB -0.226 38.213 38.460 -0.035 0.000 1.144 85 Y HN -0.001 nan 8.280 nan 0.000 0.528 86 T N -1.081 113.482 114.554 0.016 0.000 2.928 86 T HA 0.333 4.682 4.350 -0.002 0.000 0.305 86 T C -0.098 174.465 174.700 -0.228 0.000 1.035 86 T CA -0.391 61.643 62.100 -0.111 0.000 1.145 86 T CB 1.214 69.999 68.868 -0.139 0.000 0.963 86 T HN -0.062 nan 8.240 nan 0.000 0.545 87 V N 4.200 123.943 119.914 -0.286 0.000 2.350 87 V HA 0.362 4.481 4.120 -0.002 0.000 0.285 87 V C -0.470 175.454 176.094 -0.283 0.000 1.014 87 V CA -0.966 61.219 62.300 -0.191 0.000 0.831 87 V CB 0.385 32.164 31.823 -0.074 0.000 1.000 87 V HN 0.834 nan 8.190 nan 0.000 0.433 88 F N 3.742 123.723 119.950 0.051 0.000 2.445 88 F HA 0.424 4.951 4.527 -0.001 0.000 0.359 88 F C 0.873 176.695 175.800 0.036 0.000 1.101 88 F CA -0.160 57.868 58.000 0.047 0.000 1.177 88 F CB 0.780 39.804 39.000 0.041 0.000 1.110 88 F HN 0.403 nan 8.300 nan 0.000 0.522 89 Q N 1.399 121.302 119.800 0.172 0.000 2.230 89 Q HA 0.227 4.566 4.340 -0.002 0.000 0.253 89 Q C 1.009 177.076 176.000 0.112 0.000 0.919 89 Q CA -0.132 55.736 55.803 0.109 0.000 0.908 89 Q CB 1.537 30.311 28.738 0.061 0.000 1.245 89 Q HN 0.774 nan 8.270 nan 0.000 0.437 90 T N -2.933 111.668 114.554 0.079 0.000 3.081 90 T HA 0.060 4.409 4.350 -0.002 0.000 0.250 90 T C 0.766 175.493 174.700 0.045 0.000 1.100 90 T CA 0.305 62.442 62.100 0.062 0.000 1.038 90 T CB 0.029 68.926 68.868 0.048 0.000 0.962 90 T HN 0.597 nan 8.240 nan 0.000 0.516 91 T N -1.620 112.957 114.554 0.039 0.000 2.924 91 T HA 0.693 5.042 4.350 -0.002 0.000 0.291 91 T C 0.491 175.204 174.700 0.022 0.000 1.045 91 T CA -0.247 61.869 62.100 0.026 0.000 1.015 91 T CB 1.507 70.385 68.868 0.017 0.000 1.103 91 T HN 1.091 nan 8.240 nan 0.000 0.496 92 G N 0.947 109.753 108.800 0.010 0.000 2.828 92 G HA2 0.219 4.178 3.960 -0.002 0.000 0.463 92 G HA3 0.219 4.178 3.960 -0.002 0.000 0.463 92 G C -0.482 174.418 174.900 0.001 0.000 1.394 92 G CA -0.362 44.734 45.100 -0.007 0.000 0.862 92 G HN 1.348 nan 8.290 nan 0.000 0.540 93 S N -1.812 113.873 115.700 -0.025 0.000 2.588 93 S HA 0.651 5.120 4.470 -0.002 0.000 0.275 93 S C 0.126 174.701 174.600 -0.042 0.000 1.130 93 S CA -0.258 57.932 58.200 -0.017 0.000 0.855 93 S CB 2.012 65.196 63.200 -0.027 0.000 1.116 93 S HN 1.398 nan 8.310 nan 0.000 0.472 94 V N 4.397 124.298 119.914 -0.022 0.000 2.644 94 V HA 0.114 4.233 4.120 -0.002 0.000 0.305 94 V C -1.778 174.245 176.094 -0.119 0.000 1.053 94 V CA -0.591 61.684 62.300 -0.041 0.000 1.186 94 V CB -0.303 31.514 31.823 -0.011 0.000 0.895 94 V HN 0.653 nan 8.190 nan 0.000 0.490 95 P HA 0.320 nan 4.420 nan 0.000 0.274 95 P C -0.758 176.346 177.300 -0.328 0.000 1.231 95 P CA -0.154 62.764 63.100 -0.304 0.000 0.790 95 P CB 0.945 32.448 31.700 -0.328 0.000 0.951 96 I N 1.062 121.405 120.570 -0.379 0.000 2.389 96 I HA 0.460 4.629 4.170 -0.002 0.000 0.288 96 I C 0.117 176.047 176.117 -0.311 0.000 0.999 96 I CA -0.945 60.184 61.300 -0.284 0.000 1.129 96 I CB 1.837 39.748 38.000 -0.148 0.000 1.288 96 I HN 0.285 nan 8.210 nan 0.000 0.444 97 A N 4.376 127.060 122.820 -0.228 0.000 2.258 97 A HA 0.622 4.941 4.320 -0.002 0.000 0.316 97 A C -0.086 177.455 177.584 -0.072 0.000 1.279 97 A CA -0.414 51.564 52.037 -0.097 0.000 0.876 97 A CB 0.457 19.488 19.000 0.053 0.000 1.170 97 A HN 0.643 nan 8.150 nan 0.000 0.520 98 T N 2.728 117.257 114.554 -0.041 0.000 2.723 98 T HA 0.425 4.774 4.350 -0.002 0.000 0.297 98 T C -0.149 174.555 174.700 0.007 0.000 0.925 98 T CA -0.021 62.057 62.100 -0.036 0.000 1.030 98 T CB 0.338 69.181 68.868 -0.041 0.000 0.905 98 T HN 0.380 nan 8.240 nan 0.000 0.502 99 V N 5.940 125.857 119.914 0.006 0.000 2.357 99 V HA 0.414 4.533 4.120 -0.002 0.000 0.284 99 V C 0.109 176.221 176.094 0.030 0.000 1.018 99 V CA -0.873 61.445 62.300 0.029 0.000 0.841 99 V CB 1.108 32.947 31.823 0.028 0.000 0.991 99 V HN 0.801 nan 8.190 nan 0.000 0.437 100 I N 6.132 126.733 120.570 0.052 0.000 2.312 100 I HA 0.409 4.578 4.170 -0.002 0.000 0.291 100 I C -0.259 175.909 176.117 0.085 0.000 1.031 100 I CA -0.035 61.300 61.300 0.058 0.000 1.293 100 I CB 0.813 38.852 38.000 0.064 0.000 1.403 100 I HN 0.423 nan 8.210 nan 0.000 0.484 101 I N 5.863 126.467 120.570 0.057 0.000 2.330 101 I HA 0.197 4.366 4.170 -0.002 0.000 0.289 101 I C 0.016 176.171 176.117 0.063 0.000 1.001 101 I CA -0.587 60.745 61.300 0.053 0.000 1.193 101 I CB 1.182 39.195 38.000 0.021 0.000 1.345 101 I HN 0.527 nan 8.210 nan 0.000 0.461 102 N N 4.260 123.015 118.700 0.092 0.000 2.402 102 N HA -0.035 4.704 4.740 -0.002 0.000 0.252 102 N C 0.806 176.345 175.510 0.049 0.000 1.118 102 N CA 0.332 53.438 53.050 0.094 0.000 0.945 102 N CB 1.001 39.576 38.487 0.147 0.000 1.147 102 N HN 0.459 nan 8.380 nan 0.000 0.495 103 E N 2.648 122.869 120.200 0.035 0.000 2.338 103 E HA -0.026 4.323 4.350 -0.002 0.000 0.197 103 E C 1.625 178.236 176.600 0.019 0.000 1.007 103 E CA 1.086 57.498 56.400 0.020 0.000 0.849 103 E CB -0.246 29.462 29.700 0.013 0.000 0.774 103 E HN 0.724 nan 8.360 nan 0.000 0.506 104 A N 0.365 123.200 122.820 0.026 0.000 1.929 104 A HA -0.090 4.229 4.320 -0.002 0.000 0.216 104 A C 2.348 179.942 177.584 0.016 0.000 1.176 104 A CA 1.930 53.980 52.037 0.022 0.000 0.628 104 A CB -0.290 18.727 19.000 0.028 0.000 0.816 104 A HN 0.550 nan 8.150 nan 0.000 0.444 105 S N -3.668 112.042 115.700 0.017 0.000 2.524 105 S HA 0.425 4.894 4.470 -0.002 0.000 0.222 105 S C 1.439 176.041 174.600 0.003 0.000 1.040 105 S CA 1.139 59.343 58.200 0.006 0.000 0.915 105 S CB 0.222 63.421 63.200 -0.002 0.000 0.831 105 S HN 1.868 nan 8.310 nan 0.000 0.492 106 G N 2.150 110.955 108.800 0.008 0.000 2.179 106 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.260 106 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.260 106 G C 0.283 175.184 174.900 0.001 0.000 0.977 106 G CA 0.356 45.457 45.100 0.003 0.000 0.641 106 G HN 1.513 nan 8.290 nan 0.000 0.533 107 S N -0.480 115.220 115.700 0.001 0.000 2.560 107 S HA 0.489 4.958 4.470 -0.002 0.000 0.276 107 S C 0.314 174.922 174.600 0.014 0.000 1.350 107 S CA 0.878 59.073 58.200 -0.008 0.000 1.024 107 S CB 0.938 64.116 63.200 -0.037 0.000 0.864 107 S HN 1.557 nan 8.310 nan 0.000 0.536 108 R N -0.018 120.488 120.500 0.010 0.000 2.514 108 R HA 0.628 4.967 4.340 -0.002 0.000 0.296 108 R C -1.379 174.945 176.300 0.041 0.000 1.012 108 R CA -0.600 55.520 56.100 0.033 0.000 0.897 108 R CB 0.904 31.216 30.300 0.021 0.000 1.184 108 R HN 0.503 nan 8.270 nan 0.000 0.440 109 T N 4.441 119.046 114.554 0.086 0.000 2.779 109 T HA 0.542 4.891 4.350 -0.002 0.000 0.280 109 T C -0.092 174.664 174.700 0.093 0.000 0.987 109 T CA -0.564 61.597 62.100 0.101 0.000 0.966 109 T CB 0.776 69.773 68.868 0.214 0.000 0.933 109 T HN 0.495 nan 8.240 nan 0.000 0.442 110 I N 3.769 124.387 120.570 0.081 0.000 2.389 110 I HA 0.331 4.500 4.170 -0.002 0.000 0.288 110 I C -1.051 175.129 176.117 0.106 0.000 0.999 110 I CA -0.924 60.431 61.300 0.092 0.000 1.129 110 I CB 1.465 39.525 38.000 0.100 0.000 1.288 110 I HN 0.293 nan 8.210 nan 0.000 0.444 111 L N 7.640 128.921 121.223 0.098 0.000 2.264 111 L HA 0.321 4.660 4.340 -0.002 0.000 0.287 111 L C -0.635 176.318 176.870 0.138 0.000 1.039 111 L CA -0.272 54.630 54.840 0.102 0.000 0.829 111 L CB 0.136 42.225 42.059 0.051 0.000 1.211 111 L HN 0.383 nan 8.230 nan 0.000 0.427 112 Y N 3.532 123.860 120.300 0.047 0.000 2.326 112 Y HA 0.330 4.880 4.550 -0.002 0.000 0.337 112 Y C -0.905 175.070 175.900 0.124 0.000 1.023 112 Y CA -0.410 57.725 58.100 0.059 0.000 1.143 112 Y CB 0.819 39.297 38.460 0.031 0.000 1.183 112 Y HN 0.508 nan 8.280 nan 0.000 0.485 113 Y N 6.295 126.403 120.300 -0.320 0.000 2.478 113 Y HA 0.295 4.844 4.550 -0.002 0.000 0.329 113 Y C -0.829 174.890 175.900 -0.302 0.000 0.967 113 Y CA -1.788 56.190 58.100 -0.203 0.000 1.255 113 Y CB 0.339 38.697 38.460 -0.170 0.000 1.103 113 Y HN 0.703 nan 8.280 nan 0.000 0.497 114 D N 3.712 123.940 120.400 -0.285 0.000 2.350 114 D HA 0.279 4.918 4.640 -0.002 0.000 0.249 114 D C 0.152 176.145 176.300 -0.511 0.000 1.119 114 D CA 0.012 53.846 54.000 -0.277 0.000 0.886 114 D CB 0.782 41.601 40.800 0.031 0.000 1.195 114 D HN 0.662 nan 8.370 nan 0.000 0.437 115 R N 1.889 122.147 120.500 -0.402 0.000 2.662 115 R HA 0.181 4.520 4.340 -0.002 0.000 0.396 115 R C -0.303 175.894 176.300 -0.171 0.000 1.096 115 R CA -0.282 55.598 56.100 -0.368 0.000 1.081 115 R CB 0.204 30.285 30.300 -0.365 0.000 1.382 115 R HN 0.445 nan 8.270 nan 0.000 0.580 116 S N 0.978 116.608 115.700 -0.117 0.000 3.749 116 S HA -0.162 4.307 4.470 -0.002 0.000 0.348 116 S C -0.079 174.500 174.600 -0.035 0.000 1.045 116 S CA 0.291 58.457 58.200 -0.057 0.000 1.051 116 S CB -1.138 62.033 63.200 -0.048 0.000 0.898 116 S HN 0.338 nan 8.310 nan 0.000 0.472 117 L N 2.506 123.710 121.223 -0.032 0.000 2.361 117 L HA 0.426 4.765 4.340 -0.002 0.000 0.278 117 L C -1.914 174.954 176.870 -0.003 0.000 1.113 117 L CA -1.418 53.416 54.840 -0.011 0.000 0.849 117 L CB -0.056 42.000 42.059 -0.005 0.000 1.155 117 L HN -0.080 nan 8.230 nan 0.000 0.452 118 P HA 0.086 nan 4.420 nan 0.000 0.266 118 P C -1.039 176.257 177.300 -0.006 0.000 1.195 118 P CA -0.097 63.002 63.100 -0.002 0.000 0.768 118 P CB 0.418 32.121 31.700 0.005 0.000 0.838 119 D N 0.631 121.023 120.400 -0.014 0.000 2.329 119 D HA 0.112 4.751 4.640 -0.002 0.000 0.246 119 D C 0.079 176.359 176.300 -0.032 0.000 1.111 119 D CA -0.270 53.714 54.000 -0.026 0.000 0.941 119 D CB 0.795 41.574 40.800 -0.036 0.000 1.169 119 D HN -0.002 nan 8.370 nan 0.000 0.441 120 V N 1.619 121.503 119.914 -0.049 0.000 2.617 120 V HA 0.039 4.158 4.120 -0.002 0.000 0.304 120 V C 0.974 177.042 176.094 -0.043 0.000 1.040 120 V CA 0.270 62.541 62.300 -0.048 0.000 1.149 120 V CB 0.614 32.392 31.823 -0.076 0.000 0.914 120 V HN 0.623 nan 8.190 nan 0.000 0.487 121 S N 4.188 119.877 115.700 -0.018 0.000 2.745 121 S HA 0.683 5.152 4.470 -0.002 0.000 0.292 121 S C 1.104 175.707 174.600 0.005 0.000 1.133 121 S CA -0.156 58.034 58.200 -0.017 0.000 0.998 121 S CB 1.852 65.049 63.200 -0.005 0.000 1.087 121 S HN 0.956 nan 8.310 nan 0.000 0.551 122 A N 0.846 123.660 122.820 -0.009 0.000 2.015 122 A HA 0.055 4.374 4.320 -0.002 0.000 0.219 122 A C 2.088 179.717 177.584 0.074 0.000 1.163 122 A CA 1.861 53.913 52.037 0.026 0.000 0.646 122 A CB -1.747 17.239 19.000 -0.024 0.000 0.806 122 A HN 0.866 nan 8.150 nan 0.000 0.448 123 T N 0.496 115.074 114.554 0.040 0.000 2.746 123 T HA -0.129 4.220 4.350 -0.002 0.000 0.267 123 T C 1.465 176.192 174.700 0.045 0.000 1.039 123 T CA 1.509 63.631 62.100 0.038 0.000 1.142 123 T CB -0.385 68.497 68.868 0.023 0.000 0.866 123 T HN 0.504 nan 8.240 nan 0.000 0.444 124 D N 0.626 121.056 120.400 0.050 0.000 2.104 124 D HA -0.076 4.563 4.640 -0.002 0.000 0.194 124 D C 1.767 178.099 176.300 0.053 0.000 0.994 124 D CA 0.902 54.933 54.000 0.052 0.000 0.830 124 D CB -0.500 40.328 40.800 0.047 0.000 0.959 124 D HN 0.331 nan 8.370 nan 0.000 0.452 125 F N 1.902 121.809 119.950 -0.072 0.000 2.171 125 F HA -0.140 4.386 4.527 -0.002 0.000 0.300 125 F C 2.185 177.935 175.800 -0.084 0.000 1.090 125 F CA 1.268 59.202 58.000 -0.111 0.000 1.293 125 F CB -0.075 38.842 39.000 -0.138 0.000 1.013 125 F HN -0.097 nan 8.300 nan 0.000 0.486 126 E N -0.001 120.204 120.200 0.008 0.000 2.171 126 E HA -0.276 4.073 4.350 -0.002 0.000 0.197 126 E C 1.783 178.320 176.600 -0.105 0.000 0.997 126 E CA 1.638 58.012 56.400 -0.042 0.000 0.810 126 E CB -0.159 29.551 29.700 0.018 0.000 0.738 126 E HN 0.442 nan 8.360 nan 0.000 0.467 127 K N 0.265 120.616 120.400 -0.082 0.000 2.487 127 K HA 0.054 4.373 4.320 -0.002 0.000 0.192 127 K C -0.007 176.568 176.600 -0.042 0.000 1.027 127 K CA -0.075 56.191 56.287 -0.034 0.000 1.054 127 K CB 0.527 33.046 32.500 0.032 0.000 0.824 127 K HN -0.079 nan 8.250 nan 0.000 0.510 128 V N 2.510 122.262 119.914 -0.271 0.000 2.637 128 V HA -0.052 4.067 4.120 -0.002 0.000 0.296 128 V C 0.178 176.138 176.094 -0.225 0.000 1.046 128 V CA -0.357 61.688 62.300 -0.426 0.000 1.066 128 V CB 0.852 32.073 31.823 -1.003 0.000 0.968 128 V HN 0.169 nan 8.190 nan 0.000 0.483 129 D N 4.223 124.624 120.400 0.003 0.000 2.374 129 D HA 0.163 4.802 4.640 -0.002 0.000 0.240 129 D C 0.942 177.239 176.300 -0.005 0.000 1.229 129 D CA 0.045 54.061 54.000 0.027 0.000 0.895 129 D CB 0.763 41.621 40.800 0.097 0.000 1.046 129 D HN 0.465 nan 8.370 nan 0.000 0.498 130 L N 2.638 123.807 121.223 -0.090 0.000 2.275 130 L HA -0.123 4.216 4.340 -0.002 0.000 0.215 130 L C 2.400 179.222 176.870 -0.080 0.000 1.119 130 L CA 1.292 56.046 54.840 -0.143 0.000 0.790 130 L CB -0.514 41.236 42.059 -0.515 0.000 0.919 130 L HN 0.480 nan 8.230 nan 0.000 0.443 131 T N -3.739 110.796 114.554 -0.032 0.000 3.051 131 T HA -0.160 4.189 4.350 -0.002 0.000 0.269 131 T C 1.594 176.229 174.700 -0.107 0.000 1.127 131 T CA 0.668 62.768 62.100 -0.001 0.000 1.107 131 T CB -0.116 68.774 68.868 0.037 0.000 0.898 131 T HN 0.417 nan 8.240 nan 0.000 0.517 132 Q N -0.153 119.474 119.800 -0.289 0.000 2.378 132 Q HA 0.172 4.511 4.340 -0.002 0.000 0.205 132 Q C -0.620 174.919 176.000 -0.769 0.000 0.954 132 Q CA 0.516 55.936 55.803 -0.637 0.000 0.901 132 Q CB 0.060 28.163 28.738 -1.059 0.000 0.981 132 Q HN 0.597 nan 8.270 nan 0.000 0.483 133 F N -0.132 119.825 119.950 0.012 0.000 2.540 133 F HA 0.230 4.756 4.527 -0.002 0.000 0.317 133 F C 0.728 176.561 175.800 0.055 0.000 1.104 133 F CA -1.128 56.896 58.000 0.040 0.000 0.913 133 F CB 1.446 40.458 39.000 0.019 0.000 1.170 133 F HN -0.188 nan 8.300 nan 0.000 0.450 134 K N 0.617 121.196 120.400 0.297 0.000 2.352 134 K HA 0.121 4.440 4.320 -0.002 0.000 0.194 134 K C -0.276 176.495 176.600 0.284 0.000 1.038 134 K CA 0.215 56.641 56.287 0.231 0.000 1.023 134 K CB 1.104 33.727 32.500 0.205 0.000 0.840 134 K HN 0.509 nan 8.250 nan 0.000 0.519 135 W N 1.271 122.656 121.300 0.141 0.000 3.274 135 W HA 0.494 5.153 4.660 -0.002 0.000 0.327 135 W C -2.013 174.546 176.519 0.067 0.000 1.172 135 W CA -1.358 56.047 57.345 0.100 0.000 1.217 135 W CB 1.436 30.951 29.460 0.091 0.000 1.376 135 W HN -0.159 nan 8.180 nan 0.000 0.507 136 I N 4.911 125.592 120.570 0.184 0.000 2.447 136 I HA 0.114 4.283 4.170 -0.002 0.000 0.287 136 I C -0.830 175.452 176.117 0.276 0.000 1.023 136 I CA -0.804 60.582 61.300 0.143 0.000 1.083 136 I CB 2.139 40.119 38.000 -0.033 0.000 1.245 136 I HN 0.305 nan 8.210 nan 0.000 0.434 137 H N 7.107 126.298 119.070 0.201 0.000 2.511 137 H HA 0.611 5.166 4.556 -0.002 0.000 0.328 137 H C -1.280 174.064 175.328 0.027 0.000 1.044 137 H CA -0.345 55.816 56.048 0.190 0.000 1.212 137 H CB 1.182 31.061 29.762 0.196 0.000 1.428 137 H HN 0.450 nan 8.280 nan 0.000 0.483 138 I N 4.745 124.996 120.570 -0.532 0.000 2.382 138 I HA 0.136 4.305 4.170 -0.002 0.000 0.286 138 I C -0.039 175.761 176.117 -0.528 0.000 1.002 138 I CA -0.680 60.348 61.300 -0.452 0.000 1.135 138 I CB 1.508 39.315 38.000 -0.321 0.000 1.288 138 I HN 0.641 nan 8.210 nan 0.000 0.448 139 E N 6.487 126.443 120.200 -0.406 0.000 2.104 139 E HA 0.197 4.546 4.350 -0.002 0.000 0.278 139 E C 0.383 176.880 176.600 -0.172 0.000 1.127 139 E CA -0.538 55.719 56.400 -0.238 0.000 0.897 139 E CB 0.846 30.470 29.700 -0.127 0.000 1.043 139 E HN 0.799 nan 8.360 nan 0.000 0.410 140 G N 4.334 113.045 108.800 -0.148 0.000 2.150 140 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.250 140 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.250 140 G C 0.255 175.097 174.900 -0.097 0.000 1.179 140 G CA 0.316 45.343 45.100 -0.122 0.000 0.934 140 G HN 0.807 nan 8.290 nan 0.000 0.453 141 R N 1.629 122.071 120.500 -0.097 0.000 5.526 141 R HA 0.041 4.380 4.340 -0.002 0.000 0.096 141 R C -0.104 176.153 176.300 -0.070 0.000 1.019 141 R CA 0.045 56.099 56.100 -0.078 0.000 0.836 141 R CB -0.017 30.238 30.300 -0.075 0.000 1.241 141 R HN 0.536 nan 8.270 nan 0.000 0.385 142 N N 1.532 120.184 118.700 -0.080 0.000 2.602 142 N HA 0.207 4.946 4.740 -0.002 0.000 0.238 142 N C 0.098 175.556 175.510 -0.087 0.000 1.084 142 N CA 0.415 53.422 53.050 -0.072 0.000 0.952 142 N CB 1.552 39.998 38.487 -0.067 0.000 1.244 142 N HN 0.496 nan 8.380 nan 0.000 0.512 143 A N 2.385 125.162 122.820 -0.072 0.000 1.930 143 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 143 A C 2.166 179.695 177.584 -0.092 0.000 1.175 143 A CA 1.562 53.552 52.037 -0.079 0.000 0.627 143 A CB -0.698 18.277 19.000 -0.040 0.000 0.815 143 A HN 0.709 nan 8.150 nan 0.000 0.443 144 S N -0.012 115.647 115.700 -0.069 0.000 2.382 144 S HA -0.165 4.304 4.470 -0.002 0.000 0.228 144 S C 1.651 176.193 174.600 -0.096 0.000 1.027 144 S CA 1.298 59.458 58.200 -0.067 0.000 0.991 144 S CB -0.364 62.811 63.200 -0.041 0.000 0.823 144 S HN 0.542 nan 8.310 nan 0.000 0.469 145 E N 1.817 121.957 120.200 -0.099 0.000 2.047 145 E HA -0.099 4.250 4.350 -0.002 0.000 0.191 145 E C 2.368 178.857 176.600 -0.186 0.000 0.987 145 E CA 1.213 57.544 56.400 -0.116 0.000 0.799 145 E CB -0.494 29.151 29.700 -0.093 0.000 0.752 145 E HN 0.725 nan 8.360 nan 0.000 0.449 146 Q N 0.363 120.035 119.800 -0.214 0.000 2.167 146 Q HA -0.070 4.269 4.340 -0.002 0.000 0.202 146 Q C 2.359 178.131 176.000 -0.380 0.000 0.970 146 Q CA 0.820 56.438 55.803 -0.308 0.000 0.855 146 Q CB -0.008 28.570 28.738 -0.267 0.000 0.911 146 Q HN 0.062 nan 8.270 nan 0.000 0.438 147 V N 1.434 121.144 119.914 -0.340 0.000 2.282 147 V HA -0.255 3.864 4.120 -0.002 0.000 0.249 147 V C 1.242 177.071 176.094 -0.443 0.000 1.057 147 V CA 1.607 63.616 62.300 -0.485 0.000 1.032 147 V CB -0.414 31.237 31.823 -0.286 0.000 0.645 147 V HN 0.312 nan 8.190 nan 0.000 0.447 151 Q N 0.720 120.374 119.800 -0.244 0.000 2.135 151 Q HA -0.195 4.144 4.340 -0.002 0.000 0.204 151 Q C 2.016 178.026 176.000 0.017 0.000 0.981 151 Q CA 1.907 57.684 55.803 -0.043 0.000 0.856 151 Q CB -0.008 28.701 28.738 -0.049 0.000 0.902 151 Q HN 0.286 nan 8.270 nan 0.000 0.425 152 R N 0.794 121.306 120.500 0.019 0.000 2.081 152 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 152 R C 2.101 178.484 176.300 0.138 0.000 1.131 152 R CA 1.219 57.382 56.100 0.105 0.000 0.960 152 R CB -0.172 30.247 30.300 0.199 0.000 0.856 152 R HN 0.265 nan 8.270 nan 0.000 0.436 153 I N 0.942 121.586 120.570 0.123 0.000 2.252 153 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 153 I C 1.744 177.928 176.117 0.113 0.000 1.102 153 I CA 1.201 62.566 61.300 0.108 0.000 1.385 153 I CB -0.420 37.607 38.000 0.046 0.000 1.064 153 I HN 0.139 nan 8.210 nan 0.000 0.414 154 D N 1.288 121.739 120.400 0.085 0.000 2.123 154 D HA -0.173 4.466 4.640 -0.002 0.000 0.196 154 D C 2.270 178.622 176.300 0.086 0.000 0.992 154 D CA 1.728 55.779 54.000 0.085 0.000 0.833 154 D CB -0.181 40.681 40.800 0.104 0.000 0.954 154 D HN 0.360 nan 8.370 nan 0.000 0.455 155 A N 0.042 122.916 122.820 0.091 0.000 1.930 155 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 155 A C 2.028 179.661 177.584 0.082 0.000 1.175 155 A CA 1.997 54.079 52.037 0.074 0.000 0.627 155 A CB -0.926 18.115 19.000 0.068 0.000 0.815 155 A HN 0.410 nan 8.150 nan 0.000 0.443 156 H N 0.273 119.358 119.070 0.026 0.000 2.353 156 H HA -0.111 4.444 4.556 -0.002 0.000 0.300 156 H C 1.874 177.211 175.328 0.014 0.000 1.090 156 H CA 1.990 58.050 56.048 0.021 0.000 1.327 156 H CB -0.066 29.713 29.762 0.028 0.000 1.383 156 H HN 0.390 nan 8.280 nan 0.000 0.508 157 N N -0.320 118.468 118.700 0.146 0.000 2.289 157 N HA -0.130 4.609 4.740 -0.002 0.000 0.184 157 N C 1.918 177.424 175.510 -0.006 0.000 1.016 157 N CA 1.575 54.669 53.050 0.073 0.000 0.872 157 N CB -0.588 37.947 38.487 0.081 0.000 0.973 157 N HN 0.689 nan 8.380 nan 0.000 0.433 158 T N -1.728 112.820 114.554 -0.009 0.000 3.007 158 T HA 0.004 4.353 4.350 -0.002 0.000 0.270 158 T C 1.514 176.186 174.700 -0.046 0.000 1.107 158 T CA 0.719 62.807 62.100 -0.020 0.000 1.118 158 T CB -0.010 68.854 68.868 -0.008 0.000 0.889 158 T HN 0.201 nan 8.240 nan 0.000 0.506 159 R N 0.512 120.958 120.500 -0.091 0.000 2.362 159 R HA 0.266 4.605 4.340 -0.002 0.000 0.227 159 R C 0.062 176.287 176.300 -0.125 0.000 0.905 159 R CA -0.149 55.885 56.100 -0.110 0.000 1.067 159 R CB 0.308 30.527 30.300 -0.136 0.000 1.078 159 R HN 0.389 nan 8.270 nan 0.000 0.516 160 Q N 1.498 121.228 119.800 -0.116 0.000 2.245 160 Q HA 0.357 4.696 4.340 -0.002 0.000 0.256 160 Q C -2.321 173.657 176.000 -0.037 0.000 0.942 160 Q CA -2.514 53.242 55.803 -0.079 0.000 0.896 160 Q CB 1.389 30.095 28.738 -0.054 0.000 1.272 160 Q HN -0.021 nan 8.270 nan 0.000 0.442 161 P HA 0.131 nan 4.420 nan 0.000 0.274 161 P C -1.961 175.336 177.300 -0.005 0.000 1.237 161 P CA -1.221 61.871 63.100 -0.013 0.000 0.793 161 P CB 0.235 31.929 31.700 -0.010 0.000 0.977 162 P HA -0.258 nan 4.420 nan 0.000 0.222 162 P C 1.412 178.715 177.300 0.006 0.000 1.155 162 P CA 2.651 65.751 63.100 -0.001 0.000 0.890 162 P CB -0.588 31.111 31.700 -0.001 0.000 0.790 163 E N -1.262 118.943 120.200 0.008 0.000 2.474 163 E HA -0.000 4.349 4.350 -0.002 0.000 0.194 163 E C 1.580 178.195 176.600 0.024 0.000 1.041 163 E CA 0.370 56.779 56.400 0.015 0.000 0.874 163 E CB -0.779 28.928 29.700 0.012 0.000 0.914 163 E HN 0.216 nan 8.360 nan 0.000 0.498 164 Q N 0.420 120.236 119.800 0.026 0.000 2.172 164 Q HA 0.172 4.511 4.340 -0.002 0.000 0.217 164 Q C -0.086 175.954 176.000 0.067 0.000 0.832 164 Q CA -0.375 55.455 55.803 0.045 0.000 1.010 164 Q CB 0.364 29.125 28.738 0.037 0.000 1.133 164 Q HN 0.376 nan 8.270 nan 0.000 0.489 165 K N 0.879 121.306 120.400 0.045 0.000 2.368 165 K HA 0.301 4.620 4.320 -0.002 0.000 0.282 165 K C 0.123 176.746 176.600 0.038 0.000 1.035 165 K CA -0.143 56.171 56.287 0.045 0.000 0.973 165 K CB 0.810 33.314 32.500 0.006 0.000 0.957 165 K HN 0.328 nan 8.250 nan 0.000 0.474 166 I N 4.890 125.493 120.570 0.056 0.000 2.436 166 I HA 0.033 4.202 4.170 -0.002 0.000 0.289 166 I C 0.960 176.994 176.117 -0.139 0.000 1.083 166 I CA -0.226 61.072 61.300 -0.003 0.000 1.372 166 I CB 0.293 38.298 38.000 0.008 0.000 1.408 166 I HN 0.129 nan 8.210 nan 0.000 0.516 167 R N 5.428 125.754 120.500 -0.290 0.000 2.490 167 R HA 0.544 4.883 4.340 -0.002 0.000 0.278 167 R C -0.698 175.053 176.300 -0.914 0.000 1.069 167 R CA -0.556 55.148 56.100 -0.661 0.000 1.080 167 R CB 1.356 31.040 30.300 -1.026 0.000 1.030 167 R HN 0.332 nan 8.270 nan 0.000 0.491 168 V N 1.631 121.096 119.914 -0.749 0.000 2.638 168 V HA 0.340 4.459 4.120 -0.002 0.000 0.306 168 V C -0.245 175.726 176.094 -0.204 0.000 1.052 168 V CA -0.750 61.298 62.300 -0.421 0.000 0.885 168 V CB 2.080 33.788 31.823 -0.192 0.000 0.999 168 V HN 0.954 nan 8.190 nan 0.000 0.424 169 S N 3.404 119.200 115.700 0.161 0.000 2.566 169 S HA 0.906 5.375 4.470 -0.002 0.000 0.298 169 S C -0.939 173.856 174.600 0.326 0.000 1.083 169 S CA -0.819 57.636 58.200 0.424 0.000 0.978 169 S CB 2.177 65.918 63.200 0.902 0.000 1.073 169 S HN 0.438 nan 8.310 nan 0.000 0.491 170 V N 1.445 121.514 119.914 0.257 0.000 2.656 170 V HA 0.544 4.663 4.120 -0.002 0.000 0.307 170 V C -0.461 175.760 176.094 0.211 0.000 1.051 170 V CA -0.609 61.742 62.300 0.084 0.000 0.893 170 V CB 1.776 33.581 31.823 -0.029 0.000 0.999 170 V HN 1.018 nan 8.190 nan 0.000 0.426 171 E N 2.760 123.018 120.200 0.097 0.000 2.171 171 E HA 0.592 4.941 4.350 -0.002 0.000 0.271 171 E C -1.680 174.905 176.600 -0.026 0.000 0.916 171 E CA -0.494 55.992 56.400 0.142 0.000 0.774 171 E CB 2.101 31.889 29.700 0.147 0.000 1.128 171 E HN 0.467 nan 8.360 nan 0.000 0.403 172 V N 4.347 124.226 119.914 -0.058 0.000 2.293 172 V HA 0.079 4.198 4.120 -0.002 0.000 0.275 172 V C 0.816 176.907 176.094 -0.006 0.000 1.021 172 V CA -0.226 62.014 62.300 -0.100 0.000 0.815 172 V CB 0.838 32.497 31.823 -0.273 0.000 1.025 172 V HN 0.762 nan 8.190 nan 0.000 0.448 173 E N 1.709 121.902 120.200 -0.011 0.000 2.447 173 E HA 0.174 4.523 4.350 -0.002 0.000 0.204 173 E C 0.523 177.107 176.600 -0.027 0.000 0.977 173 E CA -0.217 56.180 56.400 -0.006 0.000 0.950 173 E CB 0.779 30.469 29.700 -0.016 0.000 0.975 173 E HN 0.447 nan 8.360 nan 0.000 0.496 174 K N 1.822 122.200 120.400 -0.037 0.000 2.207 174 K HA 0.503 4.822 4.320 -0.002 0.000 0.255 174 K C -2.820 173.746 176.600 -0.056 0.000 0.941 174 K CA -1.868 54.377 56.287 -0.070 0.000 0.825 174 K CB 1.579 34.030 32.500 -0.082 0.000 1.119 174 K HN 0.272 nan 8.250 nan 0.000 0.430 175 P HA 0.129 nan 4.420 nan 0.000 0.225 175 P C -0.509 176.749 177.300 -0.070 0.000 1.768 175 P CA -0.338 62.696 63.100 -0.111 0.000 0.943 175 P CB -0.094 31.395 31.700 -0.352 0.000 1.936 176 R N -0.401 120.084 120.500 -0.026 0.000 2.338 176 R HA 0.186 4.525 4.340 -0.002 0.000 0.317 176 R C 1.464 177.779 176.300 0.025 0.000 0.968 176 R CA -0.536 55.557 56.100 -0.012 0.000 0.849 176 R CB 0.505 30.791 30.300 -0.024 0.000 1.128 176 R HN 0.244 nan 8.270 nan 0.000 0.448 177 E N 0.224 120.439 120.200 0.026 0.000 2.160 177 E HA -0.222 4.127 4.350 -0.002 0.000 0.195 177 E C 2.213 178.844 176.600 0.051 0.000 0.991 177 E CA 1.648 58.074 56.400 0.044 0.000 0.810 177 E CB -0.177 29.540 29.700 0.029 0.000 0.742 177 E HN 0.798 nan 8.360 nan 0.000 0.466 178 E N 0.643 120.862 120.200 0.032 0.000 2.204 178 E HA -0.093 4.256 4.350 -0.002 0.000 0.195 178 E C 2.159 178.783 176.600 0.041 0.000 0.990 178 E CA 1.171 57.588 56.400 0.028 0.000 0.821 178 E CB -0.949 28.755 29.700 0.006 0.000 0.750 178 E HN 0.639 nan 8.360 nan 0.000 0.477 179 L N -0.324 120.929 121.223 0.050 0.000 2.376 179 L HA 0.030 4.369 4.340 -0.002 0.000 0.219 179 L C 2.646 179.601 176.870 0.141 0.000 1.133 179 L CA 1.041 55.913 54.840 0.052 0.000 0.816 179 L CB -0.666 41.406 42.059 0.023 0.000 0.933 179 L HN 0.237 nan 8.230 nan 0.000 0.449 180 F N 0.576 120.658 119.950 0.220 0.000 2.161 180 F HA -0.257 4.269 4.527 -0.002 0.000 0.300 180 F C 2.757 178.760 175.800 0.338 0.000 1.089 180 F CA 1.244 59.469 58.000 0.376 0.000 1.282 180 F CB -1.355 37.758 39.000 0.190 0.000 1.010 180 F HN 0.509 nan 8.300 nan 0.000 0.485 181 Q N 0.447 120.363 119.800 0.193 0.000 2.226 181 Q HA -0.194 4.145 4.340 -0.002 0.000 0.204 181 Q C 1.962 178.111 176.000 0.248 0.000 0.975 181 Q CA 1.981 57.893 55.803 0.182 0.000 0.866 181 Q CB -0.750 28.069 28.738 0.135 0.000 0.915 181 Q HN 0.542 nan 8.270 nan 0.000 0.440 182 L N -0.448 120.889 121.223 0.190 0.000 2.275 182 L HA -0.061 4.278 4.340 -0.002 0.000 0.215 182 L C 1.918 178.861 176.870 0.122 0.000 1.119 182 L CA 0.672 55.597 54.840 0.142 0.000 0.790 182 L CB -0.463 41.579 42.059 -0.027 0.000 0.919 182 L HN 0.148 nan 8.230 nan 0.000 0.443 183 F N 0.743 120.729 119.950 0.060 0.000 2.161 183 F HA -0.165 4.361 4.527 -0.002 0.000 0.300 183 F C 2.464 178.232 175.800 -0.053 0.000 1.089 183 F CA 1.449 59.453 58.000 0.006 0.000 1.282 183 F CB -0.712 38.281 39.000 -0.013 0.000 1.010 183 F HN 0.073 nan 8.300 nan 0.000 0.485 184 G N -2.155 106.709 108.800 0.106 0.000 2.776 184 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.209 184 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.209 184 G C -0.211 174.446 174.900 -0.404 0.000 1.145 184 G CA 0.182 45.177 45.100 -0.174 0.000 0.791 184 G HN 0.245 nan 8.290 nan 0.000 0.530 185 Y N -0.750 119.534 120.300 -0.026 0.000 2.509 185 Y HA 0.568 5.117 4.550 -0.002 0.000 0.341 185 Y C 0.748 176.607 175.900 -0.069 0.000 1.038 185 Y CA -0.266 57.800 58.100 -0.056 0.000 1.089 185 Y CB 2.120 40.537 38.460 -0.073 0.000 1.241 185 Y HN 0.365 nan 8.280 nan 0.000 0.468 186 G N 1.860 110.703 108.800 0.071 0.000 2.690 186 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.686 186 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.686 186 G C -0.192 174.677 174.900 -0.053 0.000 1.277 186 G CA -0.301 44.793 45.100 -0.010 0.000 0.799 186 G HN 0.661 nan 8.290 nan 0.000 0.613 187 D N -1.043 119.296 120.400 -0.101 0.000 2.194 187 D HA 0.041 4.680 4.640 -0.002 0.000 0.204 187 D C 1.143 177.412 176.300 -0.053 0.000 0.964 187 D CA 1.789 55.728 54.000 -0.102 0.000 0.846 187 D CB 0.431 41.111 40.800 -0.200 0.000 0.962 187 D HN 0.341 nan 8.370 nan 0.000 0.490 188 V N 1.631 121.526 119.914 -0.033 0.000 2.577 188 V HA 0.290 4.409 4.120 -0.002 0.000 0.303 188 V C -0.169 175.853 176.094 -0.119 0.000 1.042 188 V CA -0.786 61.470 62.300 -0.073 0.000 0.872 188 V CB 2.606 34.429 31.823 0.001 0.000 0.998 188 V HN -0.247 nan 8.190 nan 0.000 0.423 189 V N 4.953 124.752 119.914 -0.192 0.000 2.409 189 V HA 0.537 4.656 4.120 -0.002 0.000 0.291 189 V C -0.788 175.194 176.094 -0.187 0.000 1.020 189 V CA -0.458 61.764 62.300 -0.131 0.000 0.848 189 V CB 1.509 33.287 31.823 -0.075 0.000 0.990 189 V HN 0.678 nan 8.190 nan 0.000 0.430 190 F N 3.796 123.789 119.950 0.071 0.000 2.415 190 F HA 0.632 5.158 4.527 -0.002 0.000 0.348 190 F C 0.135 175.964 175.800 0.048 0.000 1.119 190 F CA -0.656 57.415 58.000 0.119 0.000 1.069 190 F CB 1.851 40.953 39.000 0.170 0.000 1.124 190 F HN 0.302 nan 8.300 nan 0.000 0.472 191 V N 4.239 124.321 119.914 0.281 0.000 2.487 191 V HA 0.547 4.666 4.120 -0.002 0.000 0.298 191 V C -0.239 175.990 176.094 0.225 0.000 1.028 191 V CA -0.550 61.887 62.300 0.230 0.000 0.860 191 V CB 1.668 33.691 31.823 0.334 0.000 0.991 191 V HN 0.849 nan 8.190 nan 0.000 0.427 192 S N 5.116 120.908 115.700 0.152 0.000 2.593 192 S HA 0.232 4.701 4.470 -0.002 0.000 0.269 192 S C 1.191 175.804 174.600 0.022 0.000 1.334 192 S CA 0.334 58.578 58.200 0.073 0.000 1.015 192 S CB 1.045 64.258 63.200 0.022 0.000 0.912 192 S HN 0.943 nan 8.310 nan 0.000 0.541 193 K N 0.743 121.049 120.400 -0.156 0.000 2.059 193 K HA -0.265 4.054 4.320 -0.002 0.000 0.212 193 K C 1.608 178.006 176.600 -0.337 0.000 1.050 193 K CA 2.302 58.258 56.287 -0.552 0.000 0.927 193 K CB -0.557 31.421 32.500 -0.871 0.000 0.714 193 K HN 0.825 nan 8.250 nan 0.000 0.447 194 D N -0.213 120.094 120.400 -0.155 0.000 2.097 194 D HA -0.133 4.506 4.640 -0.002 0.000 0.195 194 D C 1.839 178.233 176.300 0.158 0.000 0.989 194 D CA 1.227 55.230 54.000 0.004 0.000 0.827 194 D CB 0.036 40.841 40.800 0.008 0.000 0.966 194 D HN 0.069 nan 8.370 nan 0.000 0.456 195 V N 0.824 120.805 119.914 0.111 0.000 2.295 195 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 195 V C 2.627 178.885 176.094 0.273 0.000 1.049 195 V CA 1.875 64.276 62.300 0.169 0.000 1.024 195 V CB -1.037 30.886 31.823 0.167 0.000 0.648 195 V HN 0.364 nan 8.190 nan 0.000 0.447 196 A N -0.347 122.648 122.820 0.292 0.000 1.917 196 A HA -0.302 4.017 4.320 -0.002 0.000 0.219 196 A C 2.283 180.145 177.584 0.464 0.000 1.182 196 A CA 2.341 54.666 52.037 0.480 0.000 0.633 196 A CB -0.480 18.865 19.000 0.574 0.000 0.819 196 A HN 0.573 nan 8.150 nan 0.000 0.448 197 K N -1.703 118.865 120.400 0.281 0.000 2.097 197 K HA -0.113 4.206 4.320 -0.002 0.000 0.205 197 K C 1.943 178.585 176.600 0.069 0.000 1.050 197 K CA 1.474 57.875 56.287 0.188 0.000 0.938 197 K CB -0.292 32.238 32.500 0.050 0.000 0.718 197 K HN 0.660 nan 8.250 nan 0.000 0.442 198 H N 0.433 119.543 119.070 0.067 0.000 2.421 198 H HA -0.029 4.527 4.556 -0.001 0.000 0.298 198 H C 1.287 176.619 175.328 0.008 0.000 1.087 198 H CA 1.084 57.152 56.048 0.032 0.000 1.330 198 H CB 0.044 29.826 29.762 0.034 0.000 1.388 198 H HN 0.026 nan 8.280 nan 0.000 0.526 199 L N -0.629 120.675 121.223 0.135 0.000 2.645 199 L HA 0.144 4.483 4.340 -0.002 0.000 0.235 199 L C 1.363 178.009 176.870 -0.373 0.000 1.150 199 L CA 0.431 55.244 54.840 -0.046 0.000 0.911 199 L CB 0.041 42.167 42.059 0.112 0.000 1.077 199 L HN 0.517 nan 8.230 nan 0.000 0.438 200 G N -0.460 108.216 108.800 -0.205 0.000 2.148 200 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.254 200 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.254 200 G C 0.062 174.831 174.900 -0.219 0.000 0.981 200 G CA -0.314 44.647 45.100 -0.232 0.000 0.670 200 G HN 0.186 nan 8.290 nan 0.000 0.528 201 F N 0.250 120.280 119.950 0.133 0.000 2.384 201 F HA 0.545 5.071 4.527 -0.002 0.000 0.338 201 F C 1.552 177.479 175.800 0.212 0.000 1.103 201 F CA -0.249 57.836 58.000 0.143 0.000 1.157 201 F CB 1.268 40.370 39.000 0.170 0.000 1.167 201 F HN 0.060 nan 8.300 nan 0.000 0.529 202 Q N 0.555 120.511 119.800 0.261 0.000 2.217 202 Q HA 0.190 4.529 4.340 -0.002 0.000 0.217 202 Q C -0.281 175.625 176.000 -0.157 0.000 0.844 202 Q CA -0.072 55.832 55.803 0.169 0.000 0.957 202 Q CB 0.777 29.566 28.738 0.086 0.000 1.127 202 Q HN 0.711 nan 8.270 nan 0.000 0.503 203 S N -2.385 112.981 115.700 -0.557 0.000 2.596 203 S HA 0.628 5.097 4.470 -0.002 0.000 0.270 203 S C 0.349 174.210 174.600 -1.233 0.000 1.155 203 S CA -0.375 57.077 58.200 -1.248 0.000 0.827 203 S CB 1.165 63.993 63.200 -0.620 0.000 1.130 203 S HN 0.005 nan 8.310 nan 0.000 0.467 204 A N 0.764 122.903 122.820 -1.135 0.000 1.972 204 A HA 0.015 4.334 4.320 -0.002 0.000 0.219 204 A C 1.748 179.204 177.584 -0.213 0.000 1.169 204 A CA 1.916 53.751 52.037 -0.336 0.000 0.635 204 A CB -1.136 17.867 19.000 0.005 0.000 0.810 204 A HN 0.871 nan 8.150 nan 0.000 0.446 205 E N -0.116 119.931 120.200 -0.254 0.000 2.051 205 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 205 E C 1.945 178.438 176.600 -0.179 0.000 0.991 205 E CA 1.417 57.715 56.400 -0.172 0.000 0.799 205 E CB -0.234 29.366 29.700 -0.168 0.000 0.748 205 E HN 0.766 nan 8.360 nan 0.000 0.449 206 E N 0.003 120.083 120.200 -0.200 0.000 2.051 206 E HA -0.202 4.147 4.350 -0.002 0.000 0.192 206 E C 2.015 178.341 176.600 -0.457 0.000 0.991 206 E CA 1.012 57.327 56.400 -0.143 0.000 0.799 206 E CB -0.124 29.599 29.700 0.038 0.000 0.748 206 E HN 0.269 nan 8.360 nan 0.000 0.449 207 A N 0.903 123.369 122.820 -0.589 0.000 1.883 207 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 207 A C 2.173 179.406 177.584 -0.585 0.000 1.186 207 A CA 1.237 52.669 52.037 -1.008 0.000 0.624 207 A CB -0.740 18.122 19.000 -0.231 0.000 0.822 207 A HN 0.237 nan 8.150 nan 0.000 0.444 208 L N -1.246 119.830 121.223 -0.246 0.000 2.017 208 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 208 L C 2.916 179.742 176.870 -0.073 0.000 1.073 208 L CA 1.237 56.029 54.840 -0.080 0.000 0.745 208 L CB -0.570 41.479 42.059 -0.016 0.000 0.894 208 L HN 0.295 nan 8.230 nan 0.000 0.432 209 R N 0.227 120.650 120.500 -0.129 0.000 2.081 209 R HA -0.093 4.246 4.340 -0.002 0.000 0.235 209 R C 2.234 178.501 176.300 -0.055 0.000 1.131 209 R CA 1.496 57.553 56.100 -0.073 0.000 0.960 209 R CB -1.205 29.055 30.300 -0.067 0.000 0.856 209 R HN 0.425 nan 8.270 nan 0.000 0.436 210 G N -0.122 108.571 108.800 -0.178 0.000 2.464 210 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.217 210 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.217 210 G C 1.380 176.267 174.900 -0.021 0.000 1.138 210 G CA 0.096 45.174 45.100 -0.037 0.000 0.793 210 G HN 0.222 nan 8.290 nan 0.000 0.539 211 L N -1.679 119.459 121.223 -0.141 0.000 2.701 211 L HA 0.312 4.651 4.340 -0.002 0.000 0.238 211 L C 2.060 178.882 176.870 -0.080 0.000 1.106 211 L CA -0.301 54.453 54.840 -0.144 0.000 0.898 211 L CB 0.102 42.043 42.059 -0.198 0.000 1.188 211 L HN 0.135 nan 8.230 nan 0.000 0.508 212 Y N 1.639 121.891 120.300 -0.080 0.000 2.256 212 Y HA -0.203 4.346 4.550 -0.001 0.000 0.288 212 Y C 2.235 178.115 175.900 -0.033 0.000 1.155 212 Y CA 1.615 59.695 58.100 -0.034 0.000 1.203 212 Y CB -0.239 38.203 38.460 -0.031 0.000 0.980 212 Y HN 0.140 nan 8.280 nan 0.000 0.530 213 G N -0.358 108.437 108.800 -0.008 0.000 2.498 213 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.219 213 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.219 213 G C 1.706 176.522 174.900 -0.139 0.000 1.119 213 G CA 0.554 45.620 45.100 -0.056 0.000 0.766 213 G HN 0.383 nan 8.290 nan 0.000 0.552 214 R N -0.291 120.094 120.500 -0.192 0.000 2.246 214 R HA 0.150 4.489 4.340 -0.002 0.000 0.199 214 R C 1.076 177.301 176.300 -0.124 0.000 0.984 214 R CA 0.188 56.181 56.100 -0.178 0.000 1.015 214 R CB 0.102 30.202 30.300 -0.333 0.000 0.930 214 R HN 0.395 nan 8.270 nan 0.000 0.475 215 V N 0.631 120.410 119.914 -0.226 0.000 2.953 215 V HA 0.257 4.376 4.120 -0.002 0.000 0.304 215 V C 0.347 176.291 176.094 -0.251 0.000 1.073 215 V CA -1.192 60.972 62.300 -0.228 0.000 1.064 215 V CB 1.050 32.659 31.823 -0.358 0.000 1.047 215 V HN 0.208 nan 8.190 nan 0.000 0.478 216 R N 2.331 122.715 120.500 -0.193 0.000 2.615 216 R HA 0.331 4.670 4.340 -0.002 0.000 0.270 216 R C 0.209 176.431 176.300 -0.130 0.000 1.081 216 R CA -0.694 55.305 56.100 -0.167 0.000 1.154 216 R CB 0.477 30.672 30.300 -0.175 0.000 1.063 216 R HN 0.885 nan 8.270 nan 0.000 0.519 217 K N 0.932 121.282 120.400 -0.084 0.000 2.466 217 K HA -0.030 4.289 4.320 -0.002 0.000 0.278 217 K C 0.457 177.052 176.600 -0.009 0.000 1.048 217 K CA 1.230 57.499 56.287 -0.030 0.000 1.088 217 K CB -0.202 32.285 32.500 -0.021 0.000 0.884 217 K HN 0.918 nan 8.250 nan 0.000 0.478 218 G N 1.874 110.699 108.800 0.042 0.000 2.175 218 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.244 218 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.244 218 G C 0.147 175.081 174.900 0.056 0.000 0.982 218 G CA 0.067 45.197 45.100 0.050 0.000 0.641 218 G HN 0.987 nan 8.290 nan 0.000 0.527 219 A N -0.319 122.523 122.820 0.037 0.000 2.351 219 A HA 0.731 5.050 4.320 -0.002 0.000 0.257 219 A C 0.372 178.030 177.584 0.124 0.000 1.087 219 A CA 0.277 52.324 52.037 0.017 0.000 0.798 219 A CB 1.186 20.144 19.000 -0.071 0.000 1.033 219 A HN 1.126 nan 8.150 nan 0.000 0.488 220 V N 2.417 122.381 119.914 0.084 0.000 2.398 220 V HA 0.382 4.501 4.120 -0.002 0.000 0.286 220 V C -0.420 175.715 176.094 0.069 0.000 1.026 220 V CA -0.417 61.955 62.300 0.121 0.000 0.868 220 V CB 1.165 33.025 31.823 0.060 0.000 0.982 220 V HN 0.764 nan 8.190 nan 0.000 0.443 221 L N 6.753 128.073 121.223 0.163 0.000 2.296 221 L HA 0.741 5.080 4.340 -0.002 0.000 0.286 221 L C -0.543 176.382 176.870 0.093 0.000 1.023 221 L CA 0.145 55.060 54.840 0.124 0.000 0.812 221 L CB 1.717 43.923 42.059 0.246 0.000 1.223 221 L HN 0.442 nan 8.230 nan 0.000 0.421 222 V N 4.175 124.110 119.914 0.034 0.000 2.604 222 V HA 0.509 4.628 4.120 -0.002 0.000 0.305 222 V C -0.834 175.410 176.094 0.251 0.000 1.043 222 V CA -0.623 61.750 62.300 0.122 0.000 0.888 222 V CB 1.715 33.556 31.823 0.030 0.000 0.995 222 V HN 0.905 nan 8.190 nan 0.000 0.429 223 C N 4.900 124.364 119.300 0.273 0.000 2.442 223 C HA 0.814 5.273 4.460 -0.002 0.000 0.335 223 C C 0.472 175.597 174.990 0.224 0.000 1.134 223 C CA -0.454 58.734 59.018 0.283 0.000 1.344 223 C CB -0.052 27.863 27.740 0.293 0.000 1.956 223 C HN 1.115 nan 8.230 nan 0.000 0.438 224 A N 5.124 127.986 122.820 0.070 0.000 2.363 224 A HA 0.528 4.847 4.320 -0.002 0.000 0.270 224 A C -0.023 177.593 177.584 0.052 0.000 1.121 224 A CA -0.221 51.693 52.037 -0.205 0.000 0.800 224 A CB 0.316 18.891 19.000 -0.708 0.000 1.052 224 A HN 1.049 nan 8.150 nan 0.000 0.493 225 W N 2.622 123.850 121.300 -0.120 0.000 1.903 225 W HA 0.421 5.080 4.660 -0.002 0.000 0.349 225 W C 0.590 177.082 176.519 -0.046 0.000 0.814 225 W CA 0.228 57.548 57.345 -0.041 0.000 2.728 225 W CB 0.111 29.577 29.460 0.010 0.000 1.621 225 W HN 1.313 nan 8.180 nan 0.000 0.644 226 A N 1.510 124.309 122.820 -0.035 0.000 5.382 226 A HA -0.413 3.906 4.320 -0.002 0.000 0.307 226 A C 1.679 179.281 177.584 0.030 0.000 1.937 226 A CA 2.035 54.048 52.037 -0.040 0.000 0.715 226 A CB -1.505 17.448 19.000 -0.078 0.000 1.293 226 A HN 0.463 nan 8.150 nan 0.000 0.374 227 E N 0.708 120.934 120.200 0.043 0.000 2.331 227 E HA -0.111 4.238 4.350 -0.002 0.000 0.199 227 E C 1.234 177.886 176.600 0.087 0.000 1.008 227 E CA 1.774 58.207 56.400 0.055 0.000 0.843 227 E CB -0.634 29.092 29.700 0.043 0.000 0.761 227 E HN 0.698 nan 8.360 nan 0.000 0.507 228 E N 0.420 120.714 120.200 0.157 0.000 2.489 228 E HA 0.321 4.670 4.350 -0.002 0.000 0.193 228 E C 0.874 177.604 176.600 0.216 0.000 1.057 228 E CA 0.538 57.051 56.400 0.189 0.000 0.866 228 E CB -0.322 29.526 29.700 0.246 0.000 0.916 228 E HN 0.683 nan 8.360 nan 0.000 0.500 229 G N 0.322 109.201 108.800 0.132 0.000 2.527 229 G HA2 0.098 4.057 3.960 -0.002 0.000 0.227 229 G HA3 0.098 4.057 3.960 -0.002 0.000 0.227 229 G C -0.106 174.820 174.900 0.044 0.000 1.291 229 G CA -0.346 44.783 45.100 0.048 0.000 0.904 229 G HN 1.156 nan 8.290 nan 0.000 0.577 230 A N -0.635 122.176 122.820 -0.015 0.000 2.539 230 A HA 0.802 5.121 4.320 -0.002 0.000 0.296 230 A C -1.221 176.441 177.584 0.130 0.000 1.073 230 A CA 0.237 52.303 52.037 0.048 0.000 0.700 230 A CB 1.986 20.964 19.000 -0.036 0.000 1.296 230 A HN 0.966 nan 8.150 nan 0.000 0.405 231 D N -0.520 119.999 120.400 0.197 0.000 2.490 231 D HA 0.805 5.444 4.640 -0.002 0.000 0.232 231 D C -0.298 176.109 176.300 0.179 0.000 1.053 231 D CA 0.286 54.401 54.000 0.192 0.000 0.914 231 D CB 2.070 42.967 40.800 0.162 0.000 1.431 231 D HN 0.922 nan 8.370 nan 0.000 0.483 232 A N 0.491 123.394 122.820 0.138 0.000 2.556 232 A HA 0.787 5.106 4.320 -0.002 0.000 0.294 232 A C -1.995 175.625 177.584 0.061 0.000 1.091 232 A CA -0.574 51.530 52.037 0.111 0.000 0.704 232 A CB 1.411 20.478 19.000 0.112 0.000 1.300 232 A HN 0.409 nan 8.150 nan 0.000 0.406 233 L N 0.747 122.002 121.223 0.054 0.000 2.470 233 L HA 0.790 5.130 4.340 -0.002 0.000 0.268 233 L C 0.188 177.045 176.870 -0.022 0.000 0.964 233 L CA 0.389 55.202 54.840 -0.045 0.000 0.839 233 L CB 1.726 43.720 42.059 -0.109 0.000 1.276 233 L HN 1.149 nan 8.230 nan 0.000 0.403 234 G N 3.517 112.257 108.800 -0.101 0.000 3.016 234 G HA2 0.583 4.542 3.960 -0.002 0.000 0.270 234 G HA3 0.583 4.542 3.960 -0.002 0.000 0.270 234 G C -2.373 172.441 174.900 -0.143 0.000 1.352 234 G CA -0.989 44.105 45.100 -0.010 0.000 1.060 234 G HN 0.456 nan 8.290 nan 0.000 0.538 235 P HA -0.018 nan 4.420 nan 0.000 0.220 235 P C 1.030 178.302 177.300 -0.047 0.000 1.148 235 P CA 1.414 64.532 63.100 0.031 0.000 0.803 235 P CB 0.095 31.841 31.700 0.077 0.000 0.782 236 D N -1.354 119.013 120.400 -0.054 0.000 2.348 236 D HA 0.004 4.643 4.640 -0.002 0.000 0.216 236 D C 1.526 177.773 176.300 -0.087 0.000 0.970 236 D CA 1.049 55.017 54.000 -0.053 0.000 0.889 236 D CB -1.151 39.629 40.800 -0.033 0.000 0.912 236 D HN 0.242 nan 8.370 nan 0.000 0.524 237 G N -0.085 108.621 108.800 -0.157 0.000 2.179 237 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.260 237 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.260 237 G C 0.008 174.824 174.900 -0.140 0.000 0.977 237 G CA 0.140 45.126 45.100 -0.190 0.000 0.641 237 G HN 0.476 nan 8.290 nan 0.000 0.533 238 K N 0.209 120.548 120.400 -0.102 0.000 2.312 238 K HA 0.505 4.824 4.320 -0.002 0.000 0.287 238 K C 0.220 176.784 176.600 -0.061 0.000 1.062 238 K CA -0.706 55.543 56.287 -0.064 0.000 0.934 238 K CB 1.539 34.018 32.500 -0.035 0.000 1.027 238 K HN 0.182 nan 8.250 nan 0.000 0.478 239 L N 5.401 126.595 121.223 -0.050 0.000 2.360 239 L HA 0.193 4.532 4.340 -0.002 0.000 0.276 239 L C -0.977 175.903 176.870 0.016 0.000 1.121 239 L CA 0.245 55.069 54.840 -0.027 0.000 0.845 239 L CB 0.194 42.233 42.059 -0.034 0.000 1.143 239 L HN 0.468 nan 8.230 nan 0.000 0.452 240 L N 4.875 126.126 121.223 0.047 0.000 2.330 240 L HA 0.601 4.940 4.340 -0.002 0.000 0.271 240 L C -0.896 176.069 176.870 0.158 0.000 1.013 240 L CA -0.960 53.933 54.840 0.089 0.000 0.816 240 L CB 1.696 43.800 42.059 0.076 0.000 1.287 240 L HN 0.660 nan 8.230 nan 0.000 0.435 241 H N 0.290 119.394 119.070 0.057 0.000 2.974 241 H HA 0.548 5.103 4.556 -0.001 0.000 0.366 241 H C -1.552 173.835 175.328 0.097 0.000 1.155 241 H CA -0.377 55.711 56.048 0.067 0.000 1.186 241 H CB 2.206 31.985 29.762 0.028 0.000 1.799 241 H HN 0.524 nan 8.280 nan 0.000 0.541 242 S N 3.135 118.489 115.700 -0.575 0.000 2.521 242 S HA 0.335 4.804 4.470 -0.002 0.000 0.295 242 S C -1.069 173.080 174.600 -0.752 0.000 1.098 242 S CA -0.928 57.009 58.200 -0.438 0.000 0.999 242 S CB 0.808 64.015 63.200 0.011 0.000 1.034 242 S HN 0.699 nan 8.310 nan 0.000 0.483 243 D N 2.677 122.850 120.400 -0.379 0.000 2.368 243 D HA 0.428 5.067 4.640 -0.002 0.000 0.240 243 D C 0.622 176.807 176.300 -0.190 0.000 1.169 243 D CA 0.175 54.069 54.000 -0.176 0.000 0.906 243 D CB 0.944 41.659 40.800 -0.142 0.000 1.187 243 D HN 0.716 nan 8.370 nan 0.000 0.435 244 A N 0.846 123.605 122.820 -0.102 0.000 2.386 244 A HA 0.297 4.616 4.320 -0.002 0.000 0.246 244 A C -0.353 177.112 177.584 -0.199 0.000 1.089 244 A CA -0.018 52.009 52.037 -0.017 0.000 0.790 244 A CB 0.032 19.046 19.000 0.024 0.000 1.042 244 A HN 0.486 nan 8.150 nan 0.000 0.497 245 F N 1.546 121.511 119.950 0.025 0.000 2.449 245 F HA 0.285 4.812 4.527 0.000 0.000 0.344 245 F C -1.904 173.906 175.800 0.016 0.000 1.180 245 F CA -1.682 56.331 58.000 0.021 0.000 1.209 245 F CB 1.158 40.168 39.000 0.017 0.000 1.440 245 F HN 0.327 nan 8.300 nan 0.000 0.526 246 P HA 0.129 nan 4.420 nan 0.000 0.268 246 P C -2.429 174.918 177.300 0.078 0.000 1.205 246 P CA -0.903 62.241 63.100 0.073 0.000 0.771 246 P CB 0.378 32.098 31.700 0.033 0.000 0.858 247 P HA 0.252 nan 4.420 nan 0.000 0.276 247 P C -1.879 175.443 177.300 0.037 0.000 1.252 247 P CA -1.572 61.557 63.100 0.049 0.000 0.802 247 P CB -0.538 31.183 31.700 0.035 0.000 1.035 248 P HA -0.149 nan 4.420 nan 0.000 0.216 248 P C 0.366 177.677 177.300 0.019 0.000 1.157 248 P CA 1.576 64.690 63.100 0.024 0.000 0.880 248 P CB 0.019 31.732 31.700 0.022 0.000 0.791 249 R N -2.321 118.189 120.500 0.017 0.000 2.651 249 R HA 0.542 4.881 4.340 -0.002 0.000 0.278 249 R C -1.252 175.055 176.300 0.011 0.000 1.010 249 R CA -0.925 55.183 56.100 0.013 0.000 0.896 249 R CB -0.002 30.304 30.300 0.010 0.000 1.211 249 R HN -0.210 nan 8.270 nan 0.000 0.456 250 V N 3.786 123.706 119.914 0.010 0.000 2.372 250 V HA 0.217 4.336 4.120 -0.002 0.000 0.261 250 V C 1.585 177.680 176.094 0.001 0.000 1.055 250 V CA 0.444 62.747 62.300 0.006 0.000 0.930 250 V CB 0.914 32.741 31.823 0.007 0.000 1.031 250 V HN 0.889 nan 8.190 nan 0.000 0.479 251 V N 0.571 120.482 119.914 -0.004 0.000 3.523 251 V HA 0.435 4.554 4.120 -0.002 0.000 0.255 251 V C 0.327 176.411 176.094 -0.017 0.000 1.226 251 V CA 0.603 62.898 62.300 -0.008 0.000 1.092 251 V CB 0.587 32.404 31.823 -0.010 0.000 0.817 251 V HN 0.773 nan 8.190 nan 0.000 0.458 252 D N 0.609 120.992 120.400 -0.028 0.000 2.333 252 D HA 0.244 4.883 4.640 -0.002 0.000 0.225 252 D C 0.427 176.698 176.300 -0.048 0.000 1.345 252 D CA 0.627 54.599 54.000 -0.046 0.000 0.971 252 D CB 1.310 42.061 40.800 -0.082 0.000 1.451 252 D HN 0.266 nan 8.370 nan 0.000 0.561 253 T N 1.056 115.594 114.554 -0.028 0.000 3.105 253 T HA 0.193 4.542 4.350 -0.002 0.000 0.253 253 T C 0.876 175.575 174.700 -0.003 0.000 1.047 253 T CA -0.396 61.696 62.100 -0.013 0.000 0.944 253 T CB -0.197 68.666 68.868 -0.008 0.000 1.016 253 T HN 0.244 nan 8.240 nan 0.000 0.544 254 L N 2.423 123.636 121.223 -0.017 0.000 2.477 254 L HA 0.541 4.880 4.340 -0.002 0.000 0.272 254 L C 1.200 178.108 176.870 0.065 0.000 1.157 254 L CA 1.584 56.432 54.840 0.013 0.000 0.889 254 L CB -0.307 41.750 42.059 -0.004 0.000 1.158 254 L HN 0.509 nan 8.230 nan 0.000 0.473 255 G N 2.944 111.823 108.800 0.131 0.000 2.143 255 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.249 255 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.249 255 G C 0.862 175.891 174.900 0.215 0.000 0.981 255 G CA 0.436 45.683 45.100 0.244 0.000 0.665 255 G HN 1.260 nan 8.290 nan 0.000 0.528 256 A N 0.050 122.944 122.820 0.123 0.000 1.929 256 A HA 0.384 4.703 4.320 -0.002 0.000 0.216 256 A C 2.706 180.348 177.584 0.095 0.000 1.176 256 A CA 2.120 54.219 52.037 0.103 0.000 0.628 256 A CB -0.784 18.249 19.000 0.054 0.000 0.816 256 A HN 1.554 nan 8.150 nan 0.000 0.444 257 G N 0.048 108.885 108.800 0.062 0.000 2.418 257 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 257 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 257 G C 1.100 176.035 174.900 0.058 0.000 1.158 257 G CA 1.166 46.301 45.100 0.058 0.000 0.771 257 G HN 0.460 nan 8.290 nan 0.000 0.545 258 D N 0.355 120.765 120.400 0.018 0.000 2.144 258 D HA -0.072 4.567 4.640 -0.002 0.000 0.199 258 D C 2.668 178.909 176.300 -0.099 0.000 0.984 258 D CA 1.396 55.360 54.000 -0.059 0.000 0.834 258 D CB -0.564 40.199 40.800 -0.061 0.000 0.955 258 D HN 0.222 nan 8.370 nan 0.000 0.465 259 T N 0.745 115.288 114.554 -0.019 0.000 2.746 259 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 259 T C 1.684 176.354 174.700 -0.050 0.000 1.039 259 T CA 0.666 62.742 62.100 -0.040 0.000 1.142 259 T CB -0.451 68.457 68.868 0.067 0.000 0.866 259 T HN 0.122 nan 8.240 nan 0.000 0.444 260 F N 3.179 123.069 119.950 -0.100 0.000 2.046 260 F HA -0.192 4.334 4.527 -0.001 0.000 0.297 260 F C 2.081 177.803 175.800 -0.130 0.000 1.123 260 F CA 1.450 59.401 58.000 -0.081 0.000 1.199 260 F CB -0.580 38.404 39.000 -0.027 0.000 0.972 260 F HN 0.029 nan 8.300 nan 0.000 0.474 261 N N 0.950 119.492 118.700 -0.264 0.000 2.061 261 N HA -0.216 4.523 4.740 -0.002 0.000 0.193 261 N C 1.969 177.128 175.510 -0.585 0.000 1.030 261 N CA 1.851 54.467 53.050 -0.722 0.000 0.856 261 N CB -1.129 36.808 38.487 -0.918 0.000 1.023 261 N HN 0.471 nan 8.380 nan 0.000 0.424 262 A N 0.273 122.845 122.820 -0.414 0.000 1.933 262 A HA -0.056 4.264 4.320 -0.002 0.000 0.218 262 A C 2.445 179.905 177.584 -0.207 0.000 1.175 262 A CA 1.694 53.535 52.037 -0.326 0.000 0.628 262 A CB -0.621 18.218 19.000 -0.269 0.000 0.814 262 A HN 0.282 nan 8.150 nan 0.000 0.444 263 S N -0.552 115.032 115.700 -0.192 0.000 2.387 263 S HA -0.083 4.386 4.470 -0.002 0.000 0.226 263 S C 1.867 176.519 174.600 0.088 0.000 1.026 263 S CA 1.219 59.411 58.200 -0.013 0.000 0.972 263 S CB -0.314 62.755 63.200 -0.218 0.000 0.814 263 S HN 0.339 nan 8.310 nan 0.000 0.477 264 V N 2.201 122.010 119.914 -0.174 0.000 2.270 264 V HA -0.161 3.958 4.120 -0.002 0.000 0.245 264 V C 2.080 178.126 176.094 -0.080 0.000 1.043 264 V CA 1.537 63.774 62.300 -0.106 0.000 1.014 264 V CB -0.628 31.128 31.823 -0.113 0.000 0.645 264 V HN 0.430 nan 8.190 nan 0.000 0.447 265 I N -0.674 119.789 120.570 -0.179 0.000 2.151 265 I HA -0.325 3.844 4.170 -0.002 0.000 0.243 265 I C 2.334 178.116 176.117 -0.558 0.000 1.080 265 I CA 2.211 63.175 61.300 -0.561 0.000 1.339 265 I CB -0.482 37.109 38.000 -0.681 0.000 1.039 265 I HN 0.347 nan 8.210 nan 0.000 0.409 266 F N 1.089 120.813 119.950 -0.377 0.000 2.065 266 F HA -0.327 4.199 4.527 -0.002 0.000 0.298 266 F C 2.877 178.538 175.800 -0.233 0.000 1.112 266 F CA 2.106 59.954 58.000 -0.254 0.000 1.212 266 F CB -0.659 38.282 39.000 -0.097 0.000 0.975 266 F HN -0.005 nan 8.300 nan 0.000 0.476 267 S N 0.356 115.942 115.700 -0.191 0.000 2.359 267 S HA -0.198 4.271 4.470 -0.002 0.000 0.224 267 S C 2.194 176.616 174.600 -0.297 0.000 1.035 267 S CA 1.777 59.777 58.200 -0.333 0.000 1.018 267 S CB -0.655 62.475 63.200 -0.117 0.000 0.876 267 S HN 0.453 nan 8.310 nan 0.000 0.448 268 L N 1.528 122.636 121.223 -0.192 0.000 2.046 268 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 268 L C 2.867 179.718 176.870 -0.033 0.000 1.077 268 L CA 1.535 56.338 54.840 -0.062 0.000 0.747 268 L CB -0.805 41.301 42.059 0.077 0.000 0.896 268 L HN 0.530 nan 8.230 nan 0.000 0.432 269 S N -0.947 114.623 115.700 -0.217 0.000 2.419 269 S HA -0.195 4.274 4.470 -0.002 0.000 0.233 269 S C 1.747 176.244 174.600 -0.171 0.000 1.016 269 S CA 0.774 58.913 58.200 -0.102 0.000 0.974 269 S CB -0.232 62.817 63.200 -0.253 0.000 0.786 269 S HN 0.442 nan 8.310 nan 0.000 0.492 270 Q N 0.645 120.232 119.800 -0.356 0.000 2.403 270 Q HA 0.219 4.559 4.340 -0.002 0.000 0.203 270 Q C 1.308 177.192 176.000 -0.193 0.000 0.932 270 Q CA 0.610 56.205 55.803 -0.347 0.000 0.945 270 Q CB 0.086 28.470 28.738 -0.589 0.000 1.045 270 Q HN 0.852 nan 8.270 nan 0.000 0.511 271 G N 1.812 110.541 108.800 -0.119 0.000 2.137 271 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.237 271 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.237 271 G C 0.022 174.884 174.900 -0.064 0.000 1.002 271 G CA -0.199 44.867 45.100 -0.058 0.000 0.702 271 G HN 0.075 nan 8.290 nan 0.000 0.515 272 R N 0.739 121.182 120.500 -0.095 0.000 2.560 272 R HA 0.549 4.888 4.340 -0.002 0.000 0.270 272 R C 1.285 177.569 176.300 -0.028 0.000 1.074 272 R CA 0.253 56.306 56.100 -0.077 0.000 1.140 272 R CB 0.644 30.870 30.300 -0.123 0.000 1.073 272 R HN 0.734 nan 8.270 nan 0.000 0.527 273 S N -0.504 115.189 115.700 -0.011 0.000 2.580 273 S HA 0.011 4.480 4.470 -0.002 0.000 0.266 273 S C 1.545 176.161 174.600 0.026 0.000 1.354 273 S CA -0.756 57.452 58.200 0.012 0.000 1.008 273 S CB 0.597 63.807 63.200 0.016 0.000 0.898 273 S HN 0.298 nan 8.310 nan 0.000 0.555 274 V N 1.461 121.399 119.914 0.039 0.000 2.343 274 V HA -0.168 3.951 4.120 -0.002 0.000 0.247 274 V C 2.949 179.083 176.094 0.067 0.000 1.051 274 V CA 2.312 64.645 62.300 0.055 0.000 1.036 274 V CB -1.290 30.566 31.823 0.055 0.000 0.654 274 V HN 0.971 nan 8.190 nan 0.000 0.451 275 Q N 0.751 120.588 119.800 0.062 0.000 2.077 275 Q HA -0.276 4.063 4.340 -0.002 0.000 0.206 275 Q C 2.093 178.143 176.000 0.083 0.000 0.989 275 Q CA 2.489 58.336 55.803 0.074 0.000 0.853 275 Q CB -0.431 28.345 28.738 0.062 0.000 0.907 275 Q HN 0.679 nan 8.270 nan 0.000 0.418 276 E N -0.443 119.795 120.200 0.063 0.000 2.106 276 E HA -0.087 4.262 4.350 -0.002 0.000 0.192 276 E C 1.699 178.355 176.600 0.093 0.000 0.984 276 E CA 1.550 57.989 56.400 0.064 0.000 0.806 276 E CB -0.653 29.058 29.700 0.018 0.000 0.750 276 E HN 0.398 nan 8.360 nan 0.000 0.458 277 A N 0.850 123.713 122.820 0.073 0.000 1.877 277 A HA -0.116 4.203 4.320 -0.002 0.000 0.216 277 A C 2.394 180.049 177.584 0.117 0.000 1.186 277 A CA 1.408 53.498 52.037 0.088 0.000 0.620 277 A CB -0.850 18.177 19.000 0.044 0.000 0.822 277 A HN 0.366 nan 8.150 nan 0.000 0.443 278 L N -0.956 120.347 121.223 0.133 0.000 2.013 278 L HA -0.253 4.086 4.340 -0.002 0.000 0.212 278 L C 2.892 179.905 176.870 0.239 0.000 1.073 278 L CA 2.104 57.070 54.840 0.211 0.000 0.753 278 L CB -0.448 41.730 42.059 0.199 0.000 0.890 278 L HN 0.529 nan 8.230 nan 0.000 0.432 279 R N -0.519 120.101 120.500 0.200 0.000 2.073 279 R HA -0.240 4.099 4.340 -0.002 0.000 0.234 279 R C 2.414 178.800 176.300 0.143 0.000 1.134 279 R CA 1.850 58.081 56.100 0.219 0.000 0.952 279 R CB -0.436 29.979 30.300 0.191 0.000 0.850 279 R HN 0.199 nan 8.270 nan 0.000 0.433 280 F N 0.866 120.810 119.950 -0.010 0.000 2.102 280 F HA -0.011 4.515 4.527 -0.002 0.000 0.298 280 F C 2.081 177.851 175.800 -0.051 0.000 1.105 280 F CA 1.931 59.896 58.000 -0.059 0.000 1.239 280 F CB -0.809 38.175 39.000 -0.026 0.000 0.991 280 F HN 0.136 nan 8.300 nan 0.000 0.474 281 G N -0.659 108.115 108.800 -0.043 0.000 2.440 281 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.218 281 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.218 281 G C 1.758 176.767 174.900 0.182 0.000 1.154 281 G CA 1.157 46.140 45.100 -0.194 0.000 0.767 281 G HN 0.511 nan 8.290 nan 0.000 0.552 282 C N 0.007 119.508 119.300 0.335 0.000 2.446 282 C HA -0.022 4.437 4.460 -0.002 0.000 0.277 282 C C 2.942 178.028 174.990 0.160 0.000 1.275 282 C CA 0.957 60.189 59.018 0.357 0.000 1.727 282 C CB -0.955 27.054 27.740 0.448 0.000 2.010 282 C HN 0.528 nan 8.230 nan 0.000 0.486 283 Q N 0.181 119.867 119.800 -0.191 0.000 2.050 283 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 283 Q C 2.365 178.183 176.000 -0.304 0.000 0.980 283 Q CA 1.730 57.232 55.803 -0.502 0.000 0.840 283 Q CB -0.235 28.080 28.738 -0.705 0.000 0.898 283 Q HN 0.593 nan 8.270 nan 0.000 0.424 284 V N 0.800 120.476 119.914 -0.398 0.000 2.307 284 V HA -0.255 3.864 4.120 -0.002 0.000 0.245 284 V C 2.272 178.290 176.094 -0.126 0.000 1.045 284 V CA 1.767 63.862 62.300 -0.340 0.000 1.024 284 V CB -1.086 30.405 31.823 -0.553 0.000 0.651 284 V HN 0.402 nan 8.190 nan 0.000 0.449 285 A N 0.714 123.510 122.820 -0.039 0.000 1.908 285 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 285 A C 2.421 180.039 177.584 0.058 0.000 1.181 285 A CA 2.163 54.236 52.037 0.060 0.000 0.627 285 A CB -1.344 17.755 19.000 0.165 0.000 0.818 285 A HN 0.537 nan 8.150 nan 0.000 0.445 286 G N -0.498 108.347 108.800 0.075 0.000 2.459 286 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.217 286 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.217 286 G C 1.658 176.590 174.900 0.052 0.000 1.183 286 G CA 1.286 46.443 45.100 0.095 0.000 0.776 286 G HN 0.585 nan 8.290 nan 0.000 0.552 287 K N 0.350 120.758 120.400 0.014 0.000 2.044 287 K HA -0.161 4.158 4.320 -0.002 0.000 0.210 287 K C 2.498 179.100 176.600 0.003 0.000 1.049 287 K CA 1.551 57.836 56.287 -0.003 0.000 0.927 287 K CB -0.148 32.325 32.500 -0.044 0.000 0.713 287 K HN 0.178 nan 8.250 nan 0.000 0.443 288 K N 0.808 121.213 120.400 0.008 0.000 2.063 288 K HA -0.165 4.154 4.320 -0.002 0.000 0.208 288 K C 1.903 178.498 176.600 -0.008 0.000 1.048 288 K CA 1.801 58.098 56.287 0.017 0.000 0.928 288 K CB -0.486 32.056 32.500 0.071 0.000 0.713 288 K HN 0.318 nan 8.250 nan 0.000 0.442 289 C N 0.170 119.475 119.300 0.007 0.000 2.422 289 C HA -0.046 4.413 4.460 -0.002 0.000 0.286 289 C C 2.232 177.219 174.990 -0.006 0.000 1.412 289 C CA 0.932 59.949 59.018 -0.001 0.000 1.786 289 C CB -1.247 26.502 27.740 0.016 0.000 1.835 289 C HN 0.628 nan 8.230 nan 0.000 0.533 290 G N -0.846 107.954 108.800 -0.001 0.000 3.284 290 G HA2 0.442 4.401 3.960 -0.002 0.000 0.236 290 G HA3 0.442 4.401 3.960 -0.002 0.000 0.236 290 G C 0.102 174.995 174.900 -0.011 0.000 1.158 290 G CA 0.109 45.209 45.100 -0.001 0.000 0.774 290 G HN 0.454 nan 8.290 nan 0.000 0.545 291 L N -0.037 121.170 121.223 -0.028 0.000 2.422 291 L HA 0.373 4.712 4.340 -0.002 0.000 0.264 291 L C -0.782 176.044 176.870 -0.074 0.000 0.984 291 L CA -1.160 53.657 54.840 -0.038 0.000 0.819 291 L CB 2.414 44.455 42.059 -0.031 0.000 1.330 291 L HN -0.118 nan 8.230 nan 0.000 0.410 292 Q N 1.930 121.691 119.800 -0.066 0.000 2.297 292 Q HA 0.383 4.722 4.340 -0.002 0.000 0.267 292 Q C 0.693 176.602 176.000 -0.152 0.000 1.006 292 Q CA 0.862 56.609 55.803 -0.094 0.000 0.896 292 Q CB 1.241 29.948 28.738 -0.052 0.000 1.186 292 Q HN 0.852 nan 8.270 nan 0.000 0.392 293 G N 1.986 110.611 108.800 -0.291 0.000 2.569 293 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.259 293 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.259 293 G C -0.057 174.486 174.900 -0.595 0.000 1.263 293 G CA 0.217 45.003 45.100 -0.523 0.000 0.928 293 G HN 0.539 nan 8.290 nan 0.000 0.572 294 F N -0.265 119.705 119.950 0.032 0.000 2.637 294 F HA 0.260 4.786 4.527 -0.002 0.000 0.284 294 F C 2.369 178.189 175.800 0.035 0.000 1.105 294 F CA 0.747 58.755 58.000 0.013 0.000 1.356 294 F CB -0.148 38.839 39.000 -0.022 0.000 1.096 294 F HN 0.339 nan 8.300 nan 0.000 0.616 295 D N 0.629 121.169 120.400 0.232 0.000 2.158 295 D HA -0.156 4.483 4.640 -0.002 0.000 0.197 295 D C 2.375 178.733 176.300 0.097 0.000 0.995 295 D CA 1.682 55.788 54.000 0.175 0.000 0.846 295 D CB -0.605 40.275 40.800 0.133 0.000 0.941 295 D HN 0.375 nan 8.370 nan 0.000 0.456 296 G N 1.204 110.043 108.800 0.064 0.000 2.776 296 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.209 296 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.209 296 G C 1.746 176.661 174.900 0.025 0.000 1.145 296 G CA 0.335 45.456 45.100 0.034 0.000 0.791 296 G HN 0.432 nan 8.290 nan 0.000 0.530 297 I N -0.560 120.032 120.570 0.036 0.000 2.394 297 I HA 0.080 4.249 4.170 -0.002 0.000 0.251 297 I C 1.241 177.352 176.117 -0.009 0.000 1.136 297 I CA 0.592 61.895 61.300 0.006 0.000 1.425 297 I CB -0.514 37.487 38.000 0.001 0.000 1.079 297 I HN 0.025 nan 8.210 nan 0.000 0.425 298 V N 0.000 119.917 119.914 0.005 0.000 2.409 298 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 298 V CA 0.000 62.301 62.300 0.002 0.000 1.235 298 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556