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 3hxc_1_B DATA FIRST_RESID 5 DATA SEQUENCE QKDVTIKSDA PDTLLLEKHA DYIASYGSXX XXYEYCMSEY LRMSGVYWGL DATA SEQUENCE TVMDLMGQLH RMNKEEILVF IKSCQHECGG VSASIGHDPH LLYTLSAVQI DATA SEQUENCE LTLYDSIHVI NVDKVVAYVQ SLQKEDGSFA GDIWGEIDTR FSFCAVATLA DATA SEQUENCE LLGKLDAINV EKAIEFVLSC MNFDGGFGCR PGSESHAGQI YCCTGFLAIT DATA SEQUENCE SQLHQVNSDL LGWWLCERQL PSGGLNGRPE KLPDVCYSWW VLASLKIIGR DATA SEQUENCE LHWIDREKLR SFILACQDEE TGGFADRPGD MVDPFHTLFG IAGLSLLGEE DATA SEQUENCE QIKPVSPVFC MPEEVLQRVN VQPELVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.974 176.000 -0.043 0.000 1.003 5 Q CA 0.000 55.775 55.803 -0.047 0.000 1.022 5 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 6 K N 1.741 122.115 120.400 -0.044 0.000 2.430 6 K HA 0.200 4.497 4.320 -0.038 0.000 0.280 6 K C -0.884 175.692 176.600 -0.039 0.000 1.063 6 K CA 0.713 56.980 56.287 -0.034 0.000 1.071 6 K CB 0.335 32.815 32.500 -0.033 0.000 0.899 6 K HN 0.163 nan 8.250 nan 0.000 0.473 7 D N 1.055 121.444 120.400 -0.018 0.000 2.615 7 D HA 0.272 4.889 4.640 -0.038 0.000 0.267 7 D C -1.337 174.981 176.300 0.029 0.000 1.236 7 D CA -0.675 53.319 54.000 -0.009 0.000 0.839 7 D CB 1.621 42.408 40.800 -0.021 0.000 1.380 7 D HN 0.143 nan 8.370 nan 0.000 0.433 8 V N -1.121 118.837 119.914 0.072 0.000 2.837 8 V HA 0.832 4.929 4.120 -0.038 0.000 0.310 8 V C -0.200 175.946 176.094 0.087 0.000 1.059 8 V CA -0.255 62.103 62.300 0.098 0.000 1.004 8 V CB 1.515 33.440 31.823 0.169 0.000 1.045 8 V HN 0.528 nan 8.190 nan 0.000 0.465 9 T N 5.156 119.747 114.554 0.062 0.000 2.772 9 T HA 0.581 4.908 4.350 -0.038 0.000 0.288 9 T C -0.076 174.650 174.700 0.043 0.000 0.994 9 T CA -0.059 62.070 62.100 0.049 0.000 0.951 9 T CB 0.541 69.426 68.868 0.028 0.000 0.933 9 T HN 0.616 nan 8.240 nan 0.000 0.447 10 I N 4.422 125.023 120.570 0.051 0.000 2.441 10 I HA 0.233 4.380 4.170 -0.038 0.000 0.287 10 I C 0.944 177.067 176.117 0.010 0.000 1.049 10 I CA -0.661 60.653 61.300 0.023 0.000 1.381 10 I CB 0.710 38.730 38.000 0.033 0.000 1.409 10 I HN 0.526 nan 8.210 nan 0.000 0.523 11 K N 3.730 124.126 120.400 -0.006 0.000 2.098 11 K HA 0.370 4.667 4.320 -0.038 0.000 0.257 11 K C 0.400 176.994 176.600 -0.010 0.000 0.999 11 K CA -0.717 55.566 56.287 -0.007 0.000 0.924 11 K CB 0.989 33.482 32.500 -0.012 0.000 1.028 11 K HN 0.399 nan 8.250 nan 0.000 0.466 12 S N 0.810 116.506 115.700 -0.007 0.000 2.561 12 S HA -0.088 4.359 4.470 -0.038 0.000 0.225 12 S C 0.503 175.096 174.600 -0.012 0.000 0.977 12 S CA 0.859 59.056 58.200 -0.006 0.000 0.926 12 S CB -0.316 62.883 63.200 -0.003 0.000 0.769 12 S HN 0.807 nan 8.310 nan 0.000 0.533 13 D N 1.144 121.533 120.400 -0.018 0.000 2.388 13 D HA 0.273 4.890 4.640 -0.038 0.000 0.221 13 D C 0.375 176.655 176.300 -0.034 0.000 1.133 13 D CA -0.248 53.738 54.000 -0.023 0.000 0.831 13 D CB -0.203 40.584 40.800 -0.023 0.000 0.962 13 D HN 0.187 nan 8.370 nan 0.000 0.502 14 A N 1.972 124.770 122.820 -0.036 0.000 2.462 14 A HA 0.401 4.698 4.320 -0.038 0.000 0.243 14 A C -2.073 175.479 177.584 -0.053 0.000 1.076 14 A CA -0.925 51.080 52.037 -0.053 0.000 0.773 14 A CB -0.193 18.772 19.000 -0.059 0.000 1.010 14 A HN 0.086 nan 8.150 nan 0.000 0.493 15 P HA 0.082 nan 4.420 nan 0.000 0.265 15 P C -0.645 176.629 177.300 -0.043 0.000 1.193 15 P CA 0.299 63.359 63.100 -0.066 0.000 0.765 15 P CB 0.588 32.228 31.700 -0.099 0.000 0.823 16 D N -0.504 119.881 120.400 -0.025 0.000 2.540 16 D HA 0.101 4.718 4.640 -0.038 0.000 0.229 16 D C -0.160 176.144 176.300 0.007 0.000 1.250 16 D CA -0.154 53.844 54.000 -0.003 0.000 0.817 16 D CB 0.051 40.851 40.800 0.000 0.000 1.060 16 D HN 0.258 nan 8.370 nan 0.000 0.508 17 T N 0.101 114.655 114.554 -0.000 0.000 2.906 17 T HA 0.488 4.815 4.350 -0.038 0.000 0.295 17 T C -1.492 173.220 174.700 0.020 0.000 1.061 17 T CA -0.790 61.316 62.100 0.010 0.000 1.000 17 T CB 1.382 70.247 68.868 -0.005 0.000 1.103 17 T HN 0.021 nan 8.240 nan 0.000 0.486 18 L N 4.775 126.026 121.223 0.047 0.000 2.319 18 L HA 0.512 4.829 4.340 -0.038 0.000 0.280 18 L C -0.520 176.375 176.870 0.043 0.000 1.099 18 L CA 0.040 54.935 54.840 0.091 0.000 0.828 18 L CB 0.192 42.322 42.059 0.118 0.000 1.150 18 L HN 0.631 nan 8.230 nan 0.000 0.442 19 L N 6.509 127.735 121.223 0.005 0.000 2.956 19 L HA 0.146 4.463 4.340 -0.038 0.000 0.232 19 L C 0.974 177.690 176.870 -0.257 0.000 1.291 19 L CA -0.467 54.256 54.840 -0.196 0.000 1.122 19 L CB 0.359 42.189 42.059 -0.381 0.000 1.461 19 L HN 0.627 nan 8.230 nan 0.000 0.470 20 L N 0.598 121.826 121.223 0.009 0.000 2.017 20 L HA -0.176 4.141 4.340 -0.038 0.000 0.208 20 L C 2.359 179.243 176.870 0.024 0.000 1.073 20 L CA 1.835 56.743 54.840 0.112 0.000 0.745 20 L CB -0.179 41.942 42.059 0.103 0.000 0.894 20 L HN 0.380 nan 8.230 nan 0.000 0.432 21 E N -0.373 119.813 120.200 -0.023 0.000 2.097 21 E HA -0.223 4.104 4.350 -0.038 0.000 0.196 21 E C 2.186 178.757 176.600 -0.048 0.000 1.000 21 E CA 1.301 57.688 56.400 -0.023 0.000 0.804 21 E CB -0.124 29.561 29.700 -0.025 0.000 0.740 21 E HN 0.355 nan 8.360 nan 0.000 0.454 22 K N -0.404 119.908 120.400 -0.146 0.000 2.148 22 K HA -0.124 4.173 4.320 -0.038 0.000 0.204 22 K C 1.995 178.534 176.600 -0.102 0.000 1.050 22 K CA 1.103 57.287 56.287 -0.173 0.000 0.942 22 K CB -0.234 32.081 32.500 -0.309 0.000 0.724 22 K HN 0.343 nan 8.250 nan 0.000 0.446 23 H N 0.496 119.592 119.070 0.043 0.000 2.357 23 H HA 0.020 4.553 4.556 -0.038 0.000 0.301 23 H C 2.147 177.550 175.328 0.124 0.000 1.082 23 H CA 1.287 57.398 56.048 0.104 0.000 1.342 23 H CB -0.284 29.547 29.762 0.114 0.000 1.389 23 H HN 0.216 nan 8.280 nan 0.000 0.511 24 A N 1.290 124.209 122.820 0.165 0.000 1.902 24 A HA -0.171 4.126 4.320 -0.038 0.000 0.217 24 A C 2.071 179.692 177.584 0.062 0.000 1.181 24 A CA 1.844 53.930 52.037 0.081 0.000 0.623 24 A CB -0.307 18.714 19.000 0.035 0.000 0.818 24 A HN 0.249 nan 8.150 nan 0.000 0.443 25 D N -1.638 118.802 120.400 0.066 0.000 2.123 25 D HA -0.168 4.449 4.640 -0.038 0.000 0.196 25 D C 1.684 178.043 176.300 0.099 0.000 0.992 25 D CA 1.657 55.692 54.000 0.058 0.000 0.833 25 D CB -0.477 40.349 40.800 0.044 0.000 0.954 25 D HN 0.607 nan 8.370 nan 0.000 0.455 26 Y N 1.225 121.551 120.300 0.043 0.000 2.145 26 Y HA -0.181 4.347 4.550 -0.038 0.000 0.286 26 Y C 2.033 177.998 175.900 0.108 0.000 1.145 26 Y CA 1.271 59.419 58.100 0.080 0.000 1.148 26 Y CB -0.223 38.298 38.460 0.101 0.000 0.981 26 Y HN -0.111 nan 8.280 nan 0.000 0.507 27 I N 0.507 121.035 120.570 -0.070 0.000 2.286 27 I HA -0.199 3.948 4.170 -0.038 0.000 0.245 27 I C 2.674 178.735 176.117 -0.092 0.000 1.104 27 I CA 1.379 62.580 61.300 -0.165 0.000 1.397 27 I CB -1.941 36.031 38.000 -0.047 0.000 1.072 27 I HN 0.366 nan 8.210 nan 0.000 0.417 28 A N 0.108 122.898 122.820 -0.049 0.000 1.978 28 A HA -0.164 4.133 4.320 -0.038 0.000 0.220 28 A C 2.418 179.973 177.584 -0.048 0.000 1.170 28 A CA 2.042 54.053 52.037 -0.044 0.000 0.636 28 A CB -0.566 18.412 19.000 -0.037 0.000 0.810 28 A HN 0.420 nan 8.150 nan 0.000 0.448 29 S N -2.292 113.373 115.700 -0.058 0.000 2.556 29 S HA 0.171 4.618 4.470 -0.038 0.000 0.216 29 S C 0.210 174.743 174.600 -0.112 0.000 0.970 29 S CA -0.531 57.627 58.200 -0.071 0.000 0.912 29 S CB -0.258 62.917 63.200 -0.042 0.000 0.790 29 S HN 0.555 nan 8.310 nan 0.000 0.504 30 Y N 2.345 122.490 120.300 -0.257 0.000 2.526 30 Y HA 0.380 4.907 4.550 -0.038 0.000 0.330 30 Y C 1.228 177.002 175.900 -0.210 0.000 1.156 30 Y CA 0.753 58.689 58.100 -0.273 0.000 1.419 30 Y CB 0.106 38.368 38.460 -0.330 0.000 1.250 30 Y HN 0.263 nan 8.280 nan 0.000 0.540 31 G N 2.884 111.109 108.800 -0.957 0.000 2.141 31 G HA2 -0.264 3.673 3.960 -0.038 0.000 0.242 31 G HA3 -0.264 3.673 3.960 -0.038 0.000 0.242 31 G C 0.214 174.684 174.900 -0.717 0.000 0.982 31 G CA 0.233 44.663 45.100 -1.115 0.000 0.662 31 G HN 0.734 nan 8.290 nan 0.000 0.527 38 E N 0.445 120.670 120.200 0.041 0.000 2.347 38 E HA -0.110 4.217 4.350 -0.038 0.000 0.196 38 E C 1.522 178.150 176.600 0.047 0.000 1.008 38 E CA 1.304 57.693 56.400 -0.019 0.000 0.852 38 E CB -0.986 28.807 29.700 0.154 0.000 0.783 38 E HN 0.691 nan 8.360 nan 0.000 0.505 39 Y N 0.011 120.293 120.300 -0.030 0.000 2.184 39 Y HA -0.138 4.389 4.550 -0.038 0.000 0.290 39 Y C 2.486 178.352 175.900 -0.056 0.000 1.129 39 Y CA 1.827 59.904 58.100 -0.039 0.000 1.144 39 Y CB -0.386 37.989 38.460 -0.141 0.000 0.995 39 Y HN 0.354 nan 8.280 nan 0.000 0.513 40 C N 0.286 119.619 119.300 0.055 0.000 2.446 40 C HA -0.100 4.337 4.460 -0.038 0.000 0.279 40 C C 2.504 177.452 174.990 -0.070 0.000 1.366 40 C CA 0.580 59.593 59.018 -0.008 0.000 1.763 40 C CB -1.102 26.674 27.740 0.060 0.000 1.929 40 C HN 0.557 nan 8.230 nan 0.000 0.509 41 M N 1.705 121.225 119.600 -0.134 0.000 2.492 41 M HA -0.003 4.454 4.480 -0.038 0.000 0.262 41 M C 1.722 178.057 176.300 0.059 0.000 1.090 41 M CA 1.100 56.349 55.300 -0.086 0.000 1.110 41 M CB -0.985 31.465 32.600 -0.250 0.000 1.407 41 M HN 0.550 nan 8.290 nan 0.000 0.470 42 S N -1.300 114.355 115.700 -0.076 0.000 2.561 42 S HA 0.175 4.622 4.470 -0.038 0.000 0.245 42 S C 1.122 175.460 174.600 -0.437 0.000 1.001 42 S CA -0.471 57.570 58.200 -0.264 0.000 1.002 42 S CB 0.060 63.139 63.200 -0.200 0.000 0.805 42 S HN 0.379 nan 8.310 nan 0.000 0.458 43 E N 1.270 121.329 120.200 -0.235 0.000 2.204 43 E HA -0.160 4.167 4.350 -0.038 0.000 0.194 43 E C 1.302 177.713 176.600 -0.315 0.000 0.989 43 E CA 1.199 57.440 56.400 -0.267 0.000 0.824 43 E CB -0.182 29.455 29.700 -0.106 0.000 0.756 43 E HN 0.977 nan 8.360 nan 0.000 0.477 44 Y N -0.145 120.111 120.300 -0.074 0.000 2.569 44 Y HA -0.073 4.454 4.550 -0.039 0.000 0.293 44 Y C 1.294 177.044 175.900 -0.250 0.000 1.144 44 Y CA 0.427 58.496 58.100 -0.052 0.000 1.321 44 Y CB -0.281 38.233 38.460 0.091 0.000 0.982 44 Y HN 0.012 nan 8.280 nan 0.000 0.558 45 L N -1.963 118.788 121.223 -0.787 0.000 3.122 45 L HA 0.565 4.882 4.340 -0.038 0.000 0.274 45 L C 1.536 178.120 176.870 -0.477 0.000 1.222 45 L CA -0.515 53.991 54.840 -0.557 0.000 1.028 45 L CB -0.194 41.644 42.059 -0.368 0.000 1.386 45 L HN -0.084 nan 8.230 nan 0.000 0.578 46 R N 1.011 121.234 120.500 -0.463 0.000 2.096 46 R HA -0.181 4.136 4.340 -0.038 0.000 0.240 46 R C 1.957 178.136 176.300 -0.202 0.000 1.139 46 R CA 2.511 58.414 56.100 -0.327 0.000 0.952 46 R CB -0.514 29.626 30.300 -0.267 0.000 0.854 46 R HN 0.494 nan 8.270 nan 0.000 0.436 47 M N -0.135 119.395 119.600 -0.116 0.000 2.149 47 M HA -0.100 4.357 4.480 -0.038 0.000 0.261 47 M C 1.925 178.185 176.300 -0.067 0.000 1.064 47 M CA 1.951 57.278 55.300 0.046 0.000 1.102 47 M CB -0.259 32.374 32.600 0.054 0.000 1.369 47 M HN 0.180 nan 8.290 nan 0.000 0.408 48 S N -0.135 115.451 115.700 -0.190 0.000 2.371 48 S HA 0.021 4.468 4.470 -0.038 0.000 0.224 48 S C 1.961 175.803 174.600 -1.264 0.000 1.029 48 S CA 1.041 58.935 58.200 -0.511 0.000 0.978 48 S CB -1.062 61.928 63.200 -0.351 0.000 0.833 48 S HN 0.735 nan 8.310 nan 0.000 0.466 49 G N 1.683 109.862 108.800 -1.035 0.000 2.469 49 G HA2 -0.206 3.731 3.960 -0.038 0.000 0.219 49 G HA3 -0.206 3.731 3.960 -0.038 0.000 0.219 49 G C 1.449 176.185 174.900 -0.275 0.000 1.150 49 G CA 1.250 45.998 45.100 -0.588 0.000 0.763 49 G HN 0.423 nan 8.290 nan 0.000 0.561 50 V N 0.135 119.925 119.914 -0.206 0.000 2.295 50 V HA -0.213 3.884 4.120 -0.038 0.000 0.246 50 V C 2.317 178.363 176.094 -0.079 0.000 1.049 50 V CA 1.882 64.131 62.300 -0.085 0.000 1.024 50 V CB -0.809 31.007 31.823 -0.012 0.000 0.648 50 V HN 0.538 nan 8.190 nan 0.000 0.447 51 Y N 0.022 120.191 120.300 -0.217 0.000 2.128 51 Y HA -0.250 4.277 4.550 -0.039 0.000 0.284 51 Y C 2.255 178.090 175.900 -0.107 0.000 1.154 51 Y CA 1.642 59.640 58.100 -0.170 0.000 1.149 51 Y CB -0.479 37.882 38.460 -0.164 0.000 0.976 51 Y HN 0.256 nan 8.280 nan 0.000 0.505 52 W N 0.657 121.683 121.300 -0.458 0.000 2.355 52 W HA -0.042 4.596 4.660 -0.037 0.000 0.309 52 W C 2.755 178.965 176.519 -0.514 0.000 1.206 52 W CA 1.302 58.254 57.345 -0.656 0.000 1.284 52 W CB -1.538 27.689 29.460 -0.388 0.000 1.145 52 W HN 0.271 nan 8.180 nan 0.000 0.502 53 G N 0.629 109.361 108.800 -0.114 0.000 2.421 53 G HA2 -0.200 3.737 3.960 -0.038 0.000 0.216 53 G HA3 -0.200 3.737 3.960 -0.038 0.000 0.216 53 G C 1.697 176.502 174.900 -0.158 0.000 1.171 53 G CA 1.011 46.034 45.100 -0.128 0.000 0.775 53 G HN 0.167 nan 8.290 nan 0.000 0.543 54 L N 0.433 121.555 121.223 -0.168 0.000 2.056 54 L HA -0.070 4.247 4.340 -0.038 0.000 0.207 54 L C 3.171 179.906 176.870 -0.225 0.000 1.078 54 L CA 1.513 56.244 54.840 -0.182 0.000 0.749 54 L CB -0.827 41.112 42.059 -0.200 0.000 0.901 54 L HN 0.177 nan 8.230 nan 0.000 0.433 55 T N -0.756 113.613 114.554 -0.308 0.000 2.777 55 T HA -0.177 4.150 4.350 -0.038 0.000 0.266 55 T C 1.919 176.446 174.700 -0.288 0.000 1.040 55 T CA 1.351 63.261 62.100 -0.317 0.000 1.141 55 T CB -0.221 68.340 68.868 -0.511 0.000 0.868 55 T HN 0.126 nan 8.240 nan 0.000 0.444 56 V N 1.571 121.293 119.914 -0.320 0.000 2.427 56 V HA -0.121 3.976 4.120 -0.038 0.000 0.248 56 V C 2.278 178.275 176.094 -0.161 0.000 1.051 56 V CA 1.381 63.520 62.300 -0.269 0.000 1.048 56 V CB -0.467 31.181 31.823 -0.291 0.000 0.666 56 V HN 0.384 nan 8.190 nan 0.000 0.456 57 M N -0.438 119.078 119.600 -0.139 0.000 2.117 57 M HA -0.142 4.315 4.480 -0.038 0.000 0.262 57 M C 2.016 178.266 176.300 -0.083 0.000 1.065 57 M CA 2.067 57.309 55.300 -0.097 0.000 1.114 57 M CB -1.469 31.071 32.600 -0.100 0.000 1.361 57 M HN 0.418 nan 8.290 nan 0.000 0.408 58 D N 0.445 120.785 120.400 -0.100 0.000 2.117 58 D HA -0.069 4.548 4.640 -0.038 0.000 0.198 58 D C 2.174 178.442 176.300 -0.053 0.000 0.982 58 D CA 0.888 54.848 54.000 -0.067 0.000 0.828 58 D CB -0.045 40.703 40.800 -0.086 0.000 0.967 58 D HN 0.283 nan 8.370 nan 0.000 0.464 59 L N -0.397 120.776 121.223 -0.084 0.000 2.127 59 L HA -0.116 4.201 4.340 -0.038 0.000 0.211 59 L C 2.273 179.120 176.870 -0.038 0.000 1.089 59 L CA 0.816 55.614 54.840 -0.070 0.000 0.757 59 L CB -0.303 41.683 42.059 -0.122 0.000 0.899 59 L HN 0.132 nan 8.230 nan 0.000 0.434 60 M N -0.981 118.599 119.600 -0.034 0.000 2.561 60 M HA 0.157 4.614 4.480 -0.038 0.000 0.238 60 M C 1.232 177.544 176.300 0.020 0.000 1.131 60 M CA 0.653 55.954 55.300 0.001 0.000 1.046 60 M CB 0.320 32.927 32.600 0.012 0.000 1.532 60 M HN 0.383 nan 8.290 nan 0.000 0.497 61 G N 0.848 109.660 108.800 0.020 0.000 2.147 61 G HA2 -0.205 3.732 3.960 -0.038 0.000 0.244 61 G HA3 -0.205 3.732 3.960 -0.038 0.000 0.244 61 G C 0.350 175.309 174.900 0.098 0.000 1.005 61 G CA -0.002 45.134 45.100 0.059 0.000 0.713 61 G HN 0.478 nan 8.290 nan 0.000 0.515 62 Q N -0.937 118.869 119.800 0.010 0.000 2.135 62 Q HA 0.317 4.634 4.340 -0.038 0.000 0.222 62 Q C 2.109 177.953 176.000 -0.259 0.000 0.808 62 Q CA -0.214 55.504 55.803 -0.142 0.000 1.049 62 Q CB 0.326 28.991 28.738 -0.121 0.000 1.168 62 Q HN 0.520 nan 8.270 nan 0.000 0.483 63 L N 2.179 123.358 121.223 -0.073 0.000 2.079 63 L HA -0.201 4.116 4.340 -0.038 0.000 0.210 63 L C 2.414 179.278 176.870 -0.010 0.000 1.081 63 L CA 2.104 56.922 54.840 -0.035 0.000 0.752 63 L CB -0.535 41.539 42.059 0.025 0.000 0.896 63 L HN 0.410 nan 8.230 nan 0.000 0.433 64 H N -0.750 118.357 119.070 0.063 0.000 2.457 64 H HA -0.162 4.371 4.556 -0.038 0.000 0.297 64 H C 1.818 177.176 175.328 0.049 0.000 1.092 64 H CA 1.421 57.508 56.048 0.064 0.000 1.309 64 H CB -0.595 29.193 29.762 0.043 0.000 1.382 64 H HN 0.415 nan 8.280 nan 0.000 0.535 65 R N -0.132 120.127 120.500 -0.401 0.000 2.316 65 R HA 0.085 4.402 4.340 -0.038 0.000 0.202 65 R C 0.442 176.700 176.300 -0.070 0.000 1.029 65 R CA 0.135 56.116 56.100 -0.199 0.000 1.018 65 R CB 0.179 30.321 30.300 -0.264 0.000 0.888 65 R HN 0.222 nan 8.270 nan 0.000 0.471 66 M N 0.047 119.631 119.600 -0.028 0.000 2.371 66 M HA 0.133 4.590 4.480 -0.038 0.000 0.301 66 M C 0.139 176.475 176.300 0.060 0.000 1.173 66 M CA -0.862 54.453 55.300 0.025 0.000 1.020 66 M CB 0.459 33.091 32.600 0.053 0.000 1.490 66 M HN -0.204 nan 8.290 nan 0.000 0.485 67 N N 1.721 120.454 118.700 0.054 0.000 2.678 67 N HA 0.098 4.815 4.740 -0.038 0.000 0.231 67 N C 0.547 176.061 175.510 0.007 0.000 1.038 67 N CA 0.082 53.145 53.050 0.022 0.000 0.932 67 N CB 0.625 39.112 38.487 -0.001 0.000 1.176 67 N HN 0.619 nan 8.380 nan 0.000 0.511 68 K N 2.357 122.713 120.400 -0.073 0.000 2.009 68 K HA -0.194 4.103 4.320 -0.038 0.000 0.210 68 K C 1.374 177.808 176.600 -0.277 0.000 1.049 68 K CA 1.509 57.560 56.287 -0.393 0.000 0.929 68 K CB 0.075 32.181 32.500 -0.657 0.000 0.714 68 K HN 0.543 nan 8.250 nan 0.000 0.440 69 E N 0.503 120.603 120.200 -0.166 0.000 2.077 69 E HA -0.247 4.080 4.350 -0.038 0.000 0.193 69 E C 1.995 178.566 176.600 -0.048 0.000 0.989 69 E CA 1.439 57.776 56.400 -0.104 0.000 0.800 69 E CB -0.004 29.656 29.700 -0.066 0.000 0.746 69 E HN 0.412 nan 8.360 nan 0.000 0.452 70 E N 0.228 120.412 120.200 -0.027 0.000 2.077 70 E HA -0.199 4.128 4.350 -0.038 0.000 0.193 70 E C 2.102 178.734 176.600 0.053 0.000 0.989 70 E CA 1.281 57.685 56.400 0.007 0.000 0.800 70 E CB -0.085 29.610 29.700 -0.008 0.000 0.746 70 E HN 0.391 nan 8.360 nan 0.000 0.452 71 I N 0.899 121.506 120.570 0.062 0.000 2.315 71 I HA -0.266 3.881 4.170 -0.038 0.000 0.248 71 I C 2.363 178.585 176.117 0.175 0.000 1.117 71 I CA 0.673 62.069 61.300 0.160 0.000 1.404 71 I CB -0.125 38.007 38.000 0.220 0.000 1.071 71 I HN 0.184 nan 8.210 nan 0.000 0.419 72 L N -0.199 121.061 121.223 0.061 0.000 2.083 72 L HA -0.188 4.129 4.340 -0.038 0.000 0.209 72 L C 2.566 179.455 176.870 0.032 0.000 1.083 72 L CA 0.985 55.838 54.840 0.023 0.000 0.752 72 L CB -0.618 41.404 42.059 -0.060 0.000 0.899 72 L HN 0.103 nan 8.230 nan 0.000 0.433 73 V N -0.455 119.488 119.914 0.047 0.000 2.358 73 V HA -0.293 3.804 4.120 -0.038 0.000 0.246 73 V C 2.243 178.386 176.094 0.081 0.000 1.047 73 V CA 1.745 64.073 62.300 0.046 0.000 1.035 73 V CB -0.586 31.263 31.823 0.044 0.000 0.658 73 V HN 0.342 nan 8.190 nan 0.000 0.452 74 F N 0.817 120.754 119.950 -0.021 0.000 2.095 74 F HA -0.198 4.306 4.527 -0.039 0.000 0.298 74 F C 2.094 177.879 175.800 -0.025 0.000 1.104 74 F CA 1.711 59.697 58.000 -0.023 0.000 1.232 74 F CB -0.318 38.672 39.000 -0.017 0.000 0.987 74 F HN 0.064 nan 8.300 nan 0.000 0.475 75 I N 0.402 120.922 120.570 -0.084 0.000 2.163 75 I HA -0.336 3.811 4.170 -0.038 0.000 0.243 75 I C 2.596 178.602 176.117 -0.185 0.000 1.085 75 I CA 1.783 62.969 61.300 -0.190 0.000 1.347 75 I CB -0.627 37.358 38.000 -0.024 0.000 1.044 75 I HN 0.132 nan 8.210 nan 0.000 0.408 76 K N 0.813 121.147 120.400 -0.109 0.000 2.063 76 K HA -0.172 4.125 4.320 -0.038 0.000 0.208 76 K C 2.137 178.656 176.600 -0.135 0.000 1.048 76 K CA 1.822 58.050 56.287 -0.099 0.000 0.928 76 K CB 0.011 32.476 32.500 -0.058 0.000 0.713 76 K HN 0.207 nan 8.250 nan 0.000 0.442 77 S N -0.046 115.561 115.700 -0.155 0.000 2.474 77 S HA -0.093 4.354 4.470 -0.038 0.000 0.235 77 S C 1.702 176.148 174.600 -0.256 0.000 0.997 77 S CA 0.830 58.927 58.200 -0.172 0.000 0.949 77 S CB -0.077 63.054 63.200 -0.115 0.000 0.766 77 S HN 0.415 nan 8.310 nan 0.000 0.517 78 C N 1.188 120.291 119.300 -0.328 0.000 2.696 78 C HA 0.245 4.682 4.460 -0.038 0.000 0.264 78 C C 1.137 176.045 174.990 -0.137 0.000 1.288 78 C CA -0.632 58.210 59.018 -0.294 0.000 1.717 78 C CB -1.217 26.243 27.740 -0.465 0.000 1.893 78 C HN 0.569 nan 8.230 nan 0.000 0.577 79 Q N 1.396 121.103 119.800 -0.155 0.000 2.288 79 Q HA 0.141 4.458 4.340 -0.038 0.000 0.258 79 Q C -0.183 175.737 176.000 -0.133 0.000 0.957 79 Q CA 0.188 55.937 55.803 -0.090 0.000 0.919 79 Q CB 0.435 29.118 28.738 -0.091 0.000 1.185 79 Q HN 0.626 nan 8.270 nan 0.000 0.408 80 H N 2.303 121.287 119.070 -0.143 0.000 2.509 80 H HA 0.080 4.613 4.556 -0.038 0.000 0.359 80 H C 1.100 176.371 175.328 -0.096 0.000 1.253 80 H CA 0.411 56.393 56.048 -0.111 0.000 1.373 80 H CB 1.242 30.936 29.762 -0.114 0.000 1.555 80 H HN 0.944 nan 8.280 nan 0.000 0.586 81 E N 0.500 120.720 120.200 0.033 0.000 2.118 81 E HA -0.170 4.157 4.350 -0.038 0.000 0.195 81 E C 2.199 178.807 176.600 0.014 0.000 0.992 81 E CA 1.645 58.049 56.400 0.008 0.000 0.804 81 E CB -1.333 28.374 29.700 0.012 0.000 0.741 81 E HN 0.749 nan 8.360 nan 0.000 0.458 82 C N -2.012 117.304 119.300 0.026 0.000 2.422 82 C HA 0.470 4.907 4.460 -0.038 0.000 0.286 82 C C 2.540 177.539 174.990 0.015 0.000 1.412 82 C CA 0.568 59.606 59.018 0.034 0.000 1.786 82 C CB -0.766 27.009 27.740 0.058 0.000 1.835 82 C HN 1.378 nan 8.230 nan 0.000 0.533 83 G N -0.257 108.505 108.800 -0.064 0.000 2.259 83 G HA2 0.059 3.996 3.960 -0.038 0.000 0.217 83 G HA3 0.059 3.996 3.960 -0.038 0.000 0.217 83 G C 0.502 175.244 174.900 -0.264 0.000 1.001 83 G CA 0.101 45.151 45.100 -0.084 0.000 0.627 83 G HN 1.247 nan 8.290 nan 0.000 0.501 84 G N -0.417 107.947 108.800 -0.727 0.000 2.569 84 G HA2 0.589 4.526 3.960 -0.038 0.000 0.249 84 G HA3 0.589 4.526 3.960 -0.038 0.000 0.249 84 G C -0.126 174.526 174.900 -0.414 0.000 1.216 84 G CA 0.407 44.825 45.100 -1.136 0.000 0.845 84 G HN 1.039 nan 8.290 nan 0.000 0.568 85 V N 0.777 120.549 119.914 -0.237 0.000 2.513 85 V HA 0.525 4.622 4.120 -0.038 0.000 0.299 85 V C 0.533 176.651 176.094 0.041 0.000 1.035 85 V CA -0.685 61.588 62.300 -0.045 0.000 0.889 85 V CB 1.382 33.187 31.823 -0.030 0.000 0.988 85 V HN 1.036 nan 8.190 nan 0.000 0.440 86 S N 3.279 119.021 115.700 0.070 0.000 2.693 86 S HA 0.653 5.100 4.470 -0.038 0.000 0.276 86 S C 1.174 175.721 174.600 -0.089 0.000 1.192 86 S CA 0.021 58.258 58.200 0.062 0.000 0.994 86 S CB 1.737 65.011 63.200 0.124 0.000 1.012 86 S HN 1.062 nan 8.310 nan 0.000 0.550 87 A N 0.502 123.104 122.820 -0.362 0.000 2.015 87 A HA 0.344 4.641 4.320 -0.038 0.000 0.219 87 A C 1.187 178.535 177.584 -0.392 0.000 1.163 87 A CA 1.087 52.688 52.037 -0.727 0.000 0.646 87 A CB -0.593 17.658 19.000 -1.249 0.000 0.806 87 A HN 0.965 nan 8.150 nan 0.000 0.448 88 S N -2.595 112.886 115.700 -0.365 0.000 2.611 88 S HA 0.496 4.943 4.470 -0.038 0.000 0.268 88 S C -1.138 173.402 174.600 -0.100 0.000 1.156 88 S CA -0.785 57.286 58.200 -0.214 0.000 0.817 88 S CB 0.411 63.346 63.200 -0.442 0.000 1.122 88 S HN 0.251 nan 8.310 nan 0.000 0.466 89 I N 2.745 123.334 120.570 0.032 0.000 2.598 89 I HA 0.346 4.493 4.170 -0.038 0.000 0.284 89 I C 1.598 177.823 176.117 0.179 0.000 1.140 89 I CA 1.540 62.874 61.300 0.057 0.000 1.420 89 I CB 0.314 38.357 38.000 0.072 0.000 1.387 89 I HN 1.080 nan 8.210 nan 0.000 0.553 90 G N 4.158 113.060 108.800 0.169 0.000 2.217 90 G HA2 -0.218 3.719 3.960 -0.038 0.000 0.246 90 G HA3 -0.218 3.719 3.960 -0.038 0.000 0.246 90 G C 0.354 175.398 174.900 0.241 0.000 0.990 90 G CA -0.362 44.853 45.100 0.192 0.000 0.627 90 G HN 0.691 nan 8.290 nan 0.000 0.522 91 H N 0.664 119.792 119.070 0.097 0.000 2.505 91 H HA 0.408 4.941 4.556 -0.038 0.000 0.358 91 H C -0.457 174.905 175.328 0.056 0.000 1.304 91 H CA -0.262 55.826 56.048 0.067 0.000 1.393 91 H CB 0.758 30.530 29.762 0.016 0.000 1.591 91 H HN 0.185 nan 8.280 nan 0.000 0.595 92 D N 1.780 122.253 120.400 0.122 0.000 2.253 92 D HA 0.175 4.792 4.640 -0.038 0.000 0.249 92 D C -2.092 174.161 176.300 -0.077 0.000 1.049 92 D CA -1.584 52.385 54.000 -0.051 0.000 0.929 92 D CB 0.908 41.757 40.800 0.082 0.000 1.176 92 D HN 0.262 nan 8.370 nan 0.000 0.437 93 P HA 0.172 nan 4.420 nan 0.000 0.275 93 P C -0.905 176.476 177.300 0.134 0.000 1.228 93 P CA 0.066 63.063 63.100 -0.171 0.000 0.786 93 P CB 0.795 32.226 31.700 -0.448 0.000 0.927 94 H N 0.227 119.365 119.070 0.112 0.000 3.079 94 H HA 0.257 4.790 4.556 -0.039 0.000 0.356 94 H C 0.866 176.236 175.328 0.070 0.000 1.221 94 H CA -0.671 55.451 56.048 0.122 0.000 1.185 94 H CB 1.024 30.858 29.762 0.120 0.000 1.882 94 H HN 0.119 nan 8.280 nan 0.000 0.543 95 L N 2.861 124.009 121.223 -0.124 0.000 2.079 95 L HA -0.190 4.127 4.340 -0.038 0.000 0.210 95 L C 1.891 178.786 176.870 0.040 0.000 1.081 95 L CA 1.235 56.064 54.840 -0.019 0.000 0.752 95 L CB -0.325 41.613 42.059 -0.201 0.000 0.896 95 L HN 0.687 nan 8.230 nan 0.000 0.433 96 L N -1.529 119.745 121.223 0.084 0.000 2.012 96 L HA -0.276 4.041 4.340 -0.038 0.000 0.210 96 L C 2.411 179.090 176.870 -0.318 0.000 1.073 96 L CA 1.624 56.341 54.840 -0.205 0.000 0.748 96 L CB -0.616 41.086 42.059 -0.595 0.000 0.891 96 L HN 0.233 nan 8.230 nan 0.000 0.431 97 Y N -1.241 119.138 120.300 0.132 0.000 2.490 97 Y HA -0.048 4.479 4.550 -0.038 0.000 0.285 97 Y C 2.710 178.617 175.900 0.011 0.000 1.117 97 Y CA 0.621 58.746 58.100 0.041 0.000 1.262 97 Y CB -1.297 37.176 38.460 0.022 0.000 1.043 97 Y HN 0.073 nan 8.280 nan 0.000 0.553 98 T N 0.983 115.603 114.554 0.110 0.000 2.708 98 T HA -0.188 4.139 4.350 -0.038 0.000 0.266 98 T C 1.995 176.707 174.700 0.020 0.000 1.037 98 T CA 1.529 63.660 62.100 0.052 0.000 1.146 98 T CB -0.594 68.321 68.868 0.078 0.000 0.865 98 T HN 0.217 nan 8.240 nan 0.000 0.435 99 L N 1.331 122.556 121.223 0.004 0.000 1.994 99 L HA -0.032 4.285 4.340 -0.038 0.000 0.208 99 L C 2.482 179.307 176.870 -0.073 0.000 1.071 99 L CA 1.790 56.611 54.840 -0.032 0.000 0.745 99 L CB -1.124 40.921 42.059 -0.024 0.000 0.892 99 L HN 0.094 nan 8.230 nan 0.000 0.431 100 S N 0.058 115.711 115.700 -0.078 0.000 2.365 100 S HA -0.240 4.207 4.470 -0.038 0.000 0.225 100 S C 2.099 176.670 174.600 -0.048 0.000 1.039 100 S CA 1.370 59.483 58.200 -0.145 0.000 1.033 100 S CB -0.798 62.393 63.200 -0.014 0.000 0.887 100 S HN 0.719 nan 8.310 nan 0.000 0.447 101 A N 0.925 123.752 122.820 0.010 0.000 1.883 101 A HA -0.075 4.222 4.320 -0.038 0.000 0.217 101 A C 2.351 179.939 177.584 0.006 0.000 1.186 101 A CA 1.710 53.759 52.037 0.020 0.000 0.624 101 A CB -0.913 18.090 19.000 0.003 0.000 0.822 101 A HN 0.361 nan 8.150 nan 0.000 0.444 102 V N -0.114 119.792 119.914 -0.013 0.000 2.427 102 V HA -0.293 3.804 4.120 -0.038 0.000 0.248 102 V C 2.609 178.691 176.094 -0.020 0.000 1.051 102 V CA 2.145 64.434 62.300 -0.018 0.000 1.048 102 V CB -0.889 30.921 31.823 -0.022 0.000 0.666 102 V HN 0.637 nan 8.190 nan 0.000 0.456 103 Q N -0.419 119.358 119.800 -0.037 0.000 2.084 103 Q HA -0.177 4.140 4.340 -0.038 0.000 0.202 103 Q C 2.269 178.292 176.000 0.038 0.000 0.978 103 Q CA 1.860 57.654 55.803 -0.015 0.000 0.844 103 Q CB -0.246 28.412 28.738 -0.133 0.000 0.898 103 Q HN 0.576 nan 8.270 nan 0.000 0.426 104 I N 0.544 121.145 120.570 0.052 0.000 2.179 104 I HA -0.303 3.844 4.170 -0.038 0.000 0.242 104 I C 2.136 178.270 176.117 0.028 0.000 1.088 104 I CA 1.156 62.477 61.300 0.036 0.000 1.357 104 I CB -0.248 37.807 38.000 0.091 0.000 1.051 104 I HN 0.205 nan 8.210 nan 0.000 0.409 105 L N -0.109 121.151 121.223 0.061 0.000 2.131 105 L HA -0.182 4.135 4.340 -0.038 0.000 0.210 105 L C 2.573 179.472 176.870 0.048 0.000 1.092 105 L CA 1.314 56.197 54.840 0.072 0.000 0.759 105 L CB -0.975 41.090 42.059 0.011 0.000 0.903 105 L HN 0.288 nan 8.230 nan 0.000 0.435 106 T N 0.317 114.877 114.554 0.010 0.000 2.737 106 T HA -0.139 4.188 4.350 -0.038 0.000 0.265 106 T C 2.013 176.710 174.700 -0.004 0.000 1.038 106 T CA 1.068 63.163 62.100 -0.009 0.000 1.144 106 T CB -0.280 68.560 68.868 -0.046 0.000 0.866 106 T HN 0.178 nan 8.240 nan 0.000 0.434 107 L N -0.368 120.833 121.223 -0.037 0.000 2.051 107 L HA -0.176 4.141 4.340 -0.038 0.000 0.214 107 L C 2.097 178.939 176.870 -0.046 0.000 1.076 107 L CA 1.561 56.341 54.840 -0.100 0.000 0.758 107 L CB -0.485 41.423 42.059 -0.253 0.000 0.890 107 L HN 0.307 nan 8.230 nan 0.000 0.433 108 Y N -1.107 119.202 120.300 0.015 0.000 2.457 108 Y HA 0.033 4.560 4.550 -0.038 0.000 0.263 108 Y C 0.691 176.596 175.900 0.009 0.000 1.164 108 Y CA -0.622 57.485 58.100 0.012 0.000 1.274 108 Y CB -0.437 38.025 38.460 0.004 0.000 1.097 108 Y HN 0.170 nan 8.280 nan 0.000 0.523 109 D N 0.138 120.625 120.400 0.146 0.000 2.686 109 D HA -0.196 4.421 4.640 -0.038 0.000 0.235 109 D C -0.363 175.995 176.300 0.097 0.000 1.160 109 D CA 0.996 55.056 54.000 0.101 0.000 0.645 109 D CB -1.088 39.771 40.800 0.098 0.000 1.039 109 D HN 0.170 nan 8.370 nan 0.000 0.423 110 S N -0.005 115.706 115.700 0.019 0.000 2.740 110 S HA 0.209 4.656 4.470 -0.038 0.000 0.244 110 S C 1.616 176.006 174.600 -0.350 0.000 1.101 110 S CA -0.696 57.367 58.200 -0.229 0.000 1.123 110 S CB 0.343 63.437 63.200 -0.176 0.000 1.012 110 S HN 0.263 nan 8.310 nan 0.000 0.491 111 I N 2.733 123.217 120.570 -0.144 0.000 2.454 111 I HA -0.174 3.973 4.170 -0.038 0.000 0.254 111 I C 2.562 178.618 176.117 -0.102 0.000 1.156 111 I CA 1.541 62.791 61.300 -0.085 0.000 1.433 111 I CB -0.992 37.004 38.000 -0.005 0.000 1.082 111 I HN 0.627 nan 8.210 nan 0.000 0.432 112 H N -0.270 118.806 119.070 0.009 0.000 2.561 112 H HA 0.027 4.560 4.556 -0.038 0.000 0.278 112 H C 2.046 177.373 175.328 -0.000 0.000 1.014 112 H CA 0.656 56.706 56.048 0.002 0.000 1.211 112 H CB -0.760 29.003 29.762 0.001 0.000 1.365 112 H HN 0.151 nan 8.280 nan 0.000 0.594 113 V N 2.226 121.938 119.914 -0.337 0.000 2.490 113 V HA -0.128 3.969 4.120 -0.038 0.000 0.250 113 V C 1.763 177.820 176.094 -0.062 0.000 1.061 113 V CA 1.626 63.829 62.300 -0.161 0.000 1.064 113 V CB -0.421 31.287 31.823 -0.192 0.000 0.670 113 V HN 0.501 nan 8.190 nan 0.000 0.461 114 I N -2.867 117.669 120.570 -0.058 0.000 3.100 114 I HA 0.431 4.578 4.170 -0.038 0.000 0.312 114 I C 0.006 176.115 176.117 -0.012 0.000 1.063 114 I CA -0.877 60.401 61.300 -0.036 0.000 1.031 114 I CB 1.552 39.524 38.000 -0.046 0.000 1.243 114 I HN -0.084 nan 8.210 nan 0.000 0.483 115 N N 1.605 120.297 118.700 -0.013 0.000 2.482 115 N HA 0.240 4.957 4.740 -0.038 0.000 0.242 115 N C 0.672 176.184 175.510 0.003 0.000 1.100 115 N CA -0.373 52.677 53.050 -0.001 0.000 0.946 115 N CB 1.074 39.558 38.487 -0.005 0.000 1.227 115 N HN 0.552 nan 8.380 nan 0.000 0.508 116 V N 2.942 122.863 119.914 0.012 0.000 2.358 116 V HA -0.208 3.889 4.120 -0.038 0.000 0.246 116 V C 1.432 177.537 176.094 0.018 0.000 1.047 116 V CA 1.504 63.812 62.300 0.013 0.000 1.035 116 V CB -0.360 31.474 31.823 0.017 0.000 0.658 116 V HN 0.696 nan 8.190 nan 0.000 0.452 117 D N 0.099 120.510 120.400 0.019 0.000 2.149 117 D HA -0.160 4.457 4.640 -0.038 0.000 0.198 117 D C 2.242 178.559 176.300 0.028 0.000 0.990 117 D CA 1.255 55.268 54.000 0.021 0.000 0.839 117 D CB -0.176 40.635 40.800 0.017 0.000 0.948 117 D HN 0.417 nan 8.370 nan 0.000 0.460 118 K N 0.173 120.588 120.400 0.025 0.000 2.155 118 K HA -0.009 4.288 4.320 -0.038 0.000 0.203 118 K C 2.150 178.785 176.600 0.060 0.000 1.052 118 K CA 0.219 56.527 56.287 0.035 0.000 0.948 118 K CB 0.149 32.658 32.500 0.016 0.000 0.728 118 K HN -0.022 nan 8.250 nan 0.000 0.448 119 V N 1.108 121.049 119.914 0.044 0.000 2.287 119 V HA -0.252 3.845 4.120 -0.038 0.000 0.248 119 V C 2.267 178.424 176.094 0.105 0.000 1.053 119 V CA 1.596 63.937 62.300 0.070 0.000 1.027 119 V CB -0.386 31.457 31.823 0.033 0.000 0.646 119 V HN 0.067 nan 8.190 nan 0.000 0.447 120 V N 0.364 120.316 119.914 0.064 0.000 2.287 120 V HA -0.299 3.798 4.120 -0.038 0.000 0.248 120 V C 2.716 178.850 176.094 0.066 0.000 1.053 120 V CA 2.184 64.516 62.300 0.054 0.000 1.027 120 V CB -1.248 30.595 31.823 0.034 0.000 0.646 120 V HN 0.573 nan 8.190 nan 0.000 0.447 121 A N -1.040 121.823 122.820 0.070 0.000 1.902 121 A HA -0.270 4.027 4.320 -0.038 0.000 0.217 121 A C 2.164 179.802 177.584 0.090 0.000 1.181 121 A CA 2.101 54.177 52.037 0.065 0.000 0.623 121 A CB -0.776 18.258 19.000 0.056 0.000 0.818 121 A HN 0.636 nan 8.150 nan 0.000 0.443 122 Y N 0.819 121.114 120.300 -0.008 0.000 2.097 122 Y HA -0.210 4.317 4.550 -0.038 0.000 0.282 122 Y C 2.388 178.285 175.900 -0.005 0.000 1.152 122 Y CA 2.029 60.118 58.100 -0.018 0.000 1.136 122 Y CB -0.505 37.941 38.460 -0.024 0.000 0.975 122 Y HN 0.069 nan 8.280 nan 0.000 0.498 123 V N 0.693 120.612 119.914 0.008 0.000 2.255 123 V HA -0.378 3.719 4.120 -0.038 0.000 0.247 123 V C 2.411 178.529 176.094 0.041 0.000 1.051 123 V CA 2.345 64.614 62.300 -0.052 0.000 1.018 123 V CB -0.991 30.831 31.823 -0.002 0.000 0.641 123 V HN 0.466 nan 8.190 nan 0.000 0.445 124 Q N 0.446 120.278 119.800 0.054 0.000 2.133 124 Q HA -0.266 4.051 4.340 -0.038 0.000 0.208 124 Q C 2.356 178.344 176.000 -0.021 0.000 0.991 124 Q CA 2.360 58.196 55.803 0.054 0.000 0.867 124 Q CB -0.217 28.539 28.738 0.029 0.000 0.911 124 Q HN 0.818 nan 8.270 nan 0.000 0.417 125 S N -0.702 114.951 115.700 -0.078 0.000 2.481 125 S HA -0.054 4.393 4.470 -0.038 0.000 0.231 125 S C 1.604 176.095 174.600 -0.182 0.000 0.996 125 S CA 0.582 58.706 58.200 -0.126 0.000 0.942 125 S CB -0.097 63.028 63.200 -0.125 0.000 0.768 125 S HN 0.425 nan 8.310 nan 0.000 0.520 126 L N 0.425 121.533 121.223 -0.191 0.000 2.592 126 L HA 0.293 4.610 4.340 -0.038 0.000 0.227 126 L C 1.298 178.045 176.870 -0.205 0.000 1.127 126 L CA -0.036 54.691 54.840 -0.190 0.000 0.884 126 L CB -0.119 41.807 42.059 -0.221 0.000 1.065 126 L HN 0.380 nan 8.230 nan 0.000 0.457 127 Q N 1.224 120.814 119.800 -0.350 0.000 2.327 127 Q HA 0.153 4.470 4.340 -0.038 0.000 0.254 127 Q C -0.476 175.243 176.000 -0.468 0.000 0.952 127 Q CA -0.150 55.173 55.803 -0.799 0.000 0.884 127 Q CB 0.941 29.150 28.738 -0.882 0.000 1.224 127 Q HN -0.038 nan 8.270 nan 0.000 0.422 128 K N 2.369 122.479 120.400 -0.483 0.000 2.210 128 K HA 0.173 4.470 4.320 -0.038 0.000 0.236 128 K C 0.610 177.052 176.600 -0.264 0.000 1.016 128 K CA -0.427 55.671 56.287 -0.314 0.000 0.913 128 K CB 0.639 32.961 32.500 -0.296 0.000 1.141 128 K HN 0.663 nan 8.250 nan 0.000 0.462 129 E N 0.920 121.013 120.200 -0.178 0.000 2.118 129 E HA -0.217 4.110 4.350 -0.038 0.000 0.195 129 E C 0.741 177.275 176.600 -0.111 0.000 0.992 129 E CA 1.678 58.004 56.400 -0.124 0.000 0.804 129 E CB 0.074 29.724 29.700 -0.085 0.000 0.741 129 E HN 0.540 nan 8.360 nan 0.000 0.458 130 D N -0.900 119.425 120.400 -0.126 0.000 2.363 130 D HA -0.015 4.602 4.640 -0.038 0.000 0.226 130 D C 1.277 177.527 176.300 -0.083 0.000 1.020 130 D CA 0.874 54.834 54.000 -0.067 0.000 0.892 130 D CB 0.291 41.085 40.800 -0.010 0.000 0.900 130 D HN 0.255 nan 8.370 nan 0.000 0.531 131 G N -0.024 108.652 108.800 -0.206 0.000 2.213 131 G HA2 -0.284 3.653 3.960 -0.038 0.000 0.236 131 G HA3 -0.284 3.653 3.960 -0.038 0.000 0.236 131 G C 0.477 175.135 174.900 -0.403 0.000 0.991 131 G CA 0.358 45.338 45.100 -0.199 0.000 0.629 131 G HN 0.824 nan 8.290 nan 0.000 0.517 132 S N -0.192 115.067 115.700 -0.735 0.000 2.608 132 S HA 0.719 5.166 4.470 -0.038 0.000 0.261 132 S C -0.232 173.956 174.600 -0.687 0.000 1.314 132 S CA -0.215 57.378 58.200 -1.011 0.000 0.992 132 S CB 1.088 63.215 63.200 -1.789 0.000 0.935 132 S HN 0.539 nan 8.310 nan 0.000 0.564 133 F N 0.205 120.002 119.950 -0.255 0.000 2.482 133 F HA 0.657 5.161 4.527 -0.039 0.000 0.331 133 F C 0.675 176.474 175.800 -0.001 0.000 1.115 133 F CA -0.680 57.258 58.000 -0.102 0.000 0.955 133 F CB 1.659 40.655 39.000 -0.007 0.000 1.136 133 F HN 0.909 nan 8.300 nan 0.000 0.452 134 A N 1.598 124.459 122.820 0.069 0.000 2.351 134 A HA 0.515 4.812 4.320 -0.038 0.000 0.257 134 A C 1.349 178.814 177.584 -0.198 0.000 1.087 134 A CA 0.165 52.219 52.037 0.028 0.000 0.798 134 A CB 0.236 19.190 19.000 -0.078 0.000 1.033 134 A HN 1.013 nan 8.150 nan 0.000 0.488 135 G N -0.013 108.427 108.800 -0.600 0.000 2.421 135 G HA2 0.254 4.191 3.960 -0.038 0.000 0.217 135 G HA3 0.254 4.191 3.960 -0.038 0.000 0.217 135 G C 0.277 174.488 174.900 -1.149 0.000 1.143 135 G CA 1.370 45.536 45.100 -1.557 0.000 0.784 135 G HN 1.019 nan 8.290 nan 0.000 0.541 136 D N -1.938 118.122 120.400 -0.567 0.000 2.851 136 D HA 0.040 4.657 4.640 -0.038 0.000 0.339 136 D C 1.419 177.600 176.300 -0.200 0.000 1.347 136 D CA -0.343 53.475 54.000 -0.303 0.000 0.888 136 D CB -0.244 40.494 40.800 -0.103 0.000 1.431 136 D HN 0.173 nan 8.370 nan 0.000 0.509 137 I N -3.052 117.389 120.570 -0.215 0.000 2.700 137 I HA 0.069 4.216 4.170 -0.038 0.000 0.261 137 I C 0.716 176.566 176.117 -0.445 0.000 1.219 137 I CA 0.551 61.625 61.300 -0.377 0.000 1.463 137 I CB -0.482 37.203 38.000 -0.525 0.000 1.092 137 I HN 0.234 nan 8.210 nan 0.000 0.452 138 W N 1.834 123.116 121.300 -0.030 0.000 3.256 138 W HA 0.410 5.046 4.660 -0.039 0.000 0.269 138 W C 1.825 178.342 176.519 -0.004 0.000 1.310 138 W CA 0.573 57.914 57.345 -0.006 0.000 1.673 138 W CB 0.248 29.719 29.460 0.018 0.000 1.115 138 W HN 0.367 nan 8.180 nan 0.000 0.686 139 G N 0.706 109.576 108.800 0.118 0.000 2.157 139 G HA2 -0.320 3.617 3.960 -0.038 0.000 0.239 139 G HA3 -0.320 3.617 3.960 -0.038 0.000 0.239 139 G C 0.081 175.048 174.900 0.111 0.000 0.982 139 G CA -0.144 44.995 45.100 0.066 0.000 0.650 139 G HN 0.315 nan 8.290 nan 0.000 0.527 140 E N 0.848 121.153 120.200 0.175 0.000 2.351 140 E HA 0.304 4.631 4.350 -0.038 0.000 0.266 140 E C 0.297 177.099 176.600 0.337 0.000 1.031 140 E CA -0.381 56.170 56.400 0.252 0.000 0.911 140 E CB 0.141 30.047 29.700 0.344 0.000 0.986 140 E HN 0.199 nan 8.360 nan 0.000 0.446 141 I N 4.677 125.387 120.570 0.233 0.000 2.336 141 I HA 0.325 4.472 4.170 -0.038 0.000 0.292 141 I C -0.028 176.170 176.117 0.134 0.000 0.991 141 I CA -0.120 61.297 61.300 0.196 0.000 1.227 141 I CB 1.214 39.254 38.000 0.067 0.000 1.366 141 I HN 0.596 nan 8.210 nan 0.000 0.466 142 D N 3.368 123.786 120.400 0.030 0.000 2.886 142 D HA 0.071 4.688 4.640 -0.038 0.000 0.216 142 D C 0.850 177.030 176.300 -0.198 0.000 1.256 142 D CA -0.195 53.650 54.000 -0.258 0.000 0.844 142 D CB 2.129 42.442 40.800 -0.812 0.000 1.669 142 D HN 0.637 nan 8.370 nan 0.000 0.513 143 T N 0.958 115.471 114.554 -0.070 0.000 2.897 143 T HA -0.159 4.168 4.350 -0.038 0.000 0.271 143 T C 1.693 176.322 174.700 -0.118 0.000 1.084 143 T CA 0.885 62.952 62.100 -0.055 0.000 1.123 143 T CB -0.021 68.772 68.868 -0.125 0.000 0.865 143 T HN 0.385 nan 8.240 nan 0.000 0.496 144 R N 0.281 120.620 120.500 -0.268 0.000 2.103 144 R HA -0.045 4.272 4.340 -0.038 0.000 0.242 144 R C 2.166 178.506 176.300 0.067 0.000 1.142 144 R CA 2.061 58.057 56.100 -0.173 0.000 0.960 144 R CB -0.557 29.536 30.300 -0.345 0.000 0.858 144 R HN 0.580 nan 8.270 nan 0.000 0.439 145 F N -0.390 119.621 119.950 0.101 0.000 2.367 145 F HA -0.050 4.455 4.527 -0.037 0.000 0.298 145 F C 2.537 178.306 175.800 -0.052 0.000 1.094 145 F CA 0.003 58.032 58.000 0.048 0.000 1.409 145 F CB -0.075 38.965 39.000 0.067 0.000 1.064 145 F HN -0.047 nan 8.300 nan 0.000 0.528 146 S N 0.851 116.660 115.700 0.183 0.000 2.370 146 S HA -0.226 4.221 4.470 -0.038 0.000 0.226 146 S C 1.743 176.430 174.600 0.145 0.000 1.033 146 S CA 1.446 59.714 58.200 0.113 0.000 1.011 146 S CB -0.633 62.594 63.200 0.044 0.000 0.852 146 S HN 0.404 nan 8.310 nan 0.000 0.457 147 F N 1.778 121.762 119.950 0.056 0.000 2.113 147 F HA -0.142 4.364 4.527 -0.037 0.000 0.297 147 F C 2.448 178.249 175.800 0.002 0.000 1.103 147 F CA 0.736 58.768 58.000 0.054 0.000 1.248 147 F CB -0.845 38.137 39.000 -0.031 0.000 0.999 147 F HN 0.187 nan 8.300 nan 0.000 0.475 148 C N 0.745 120.020 119.300 -0.041 0.000 2.413 148 C HA -0.164 4.273 4.460 -0.038 0.000 0.276 148 C C 3.167 177.998 174.990 -0.264 0.000 1.248 148 C CA 1.239 60.179 59.018 -0.130 0.000 1.742 148 C CB -1.871 25.919 27.740 0.083 0.000 2.017 148 C HN 0.663 nan 8.230 nan 0.000 0.481 149 A N 0.863 123.467 122.820 -0.359 0.000 1.858 149 A HA -0.123 4.174 4.320 -0.038 0.000 0.216 149 A C 2.321 179.685 177.584 -0.367 0.000 1.190 149 A CA 2.600 54.323 52.037 -0.524 0.000 0.617 149 A CB -0.951 17.232 19.000 -1.361 0.000 0.827 149 A HN 0.667 nan 8.150 nan 0.000 0.443 150 V N -2.649 117.065 119.914 -0.332 0.000 2.548 150 V HA 0.090 4.187 4.120 -0.038 0.000 0.249 150 V C 2.498 178.445 176.094 -0.244 0.000 1.055 150 V CA 1.611 63.763 62.300 -0.248 0.000 1.065 150 V CB -1.313 30.346 31.823 -0.273 0.000 0.681 150 V HN 0.516 nan 8.190 nan 0.000 0.462 151 A N 0.965 123.533 122.820 -0.420 0.000 1.898 151 A HA -0.128 4.169 4.320 -0.038 0.000 0.216 151 A C 2.349 179.914 177.584 -0.032 0.000 1.181 151 A CA 2.562 54.431 52.037 -0.280 0.000 0.620 151 A CB -1.319 17.179 19.000 -0.835 0.000 0.819 151 A HN 0.551 nan 8.150 nan 0.000 0.442 152 T N 0.685 115.163 114.554 -0.127 0.000 2.652 152 T HA -0.123 4.204 4.350 -0.038 0.000 0.267 152 T C 1.832 176.505 174.700 -0.044 0.000 1.039 152 T CA 1.628 63.688 62.100 -0.065 0.000 1.153 152 T CB -0.444 68.382 68.868 -0.071 0.000 0.863 152 T HN 0.370 nan 8.240 nan 0.000 0.428 153 L N 0.762 121.948 121.223 -0.062 0.000 2.046 153 L HA -0.071 4.246 4.340 -0.038 0.000 0.208 153 L C 3.083 179.940 176.870 -0.022 0.000 1.077 153 L CA 1.124 55.942 54.840 -0.037 0.000 0.747 153 L CB -0.762 41.272 42.059 -0.041 0.000 0.896 153 L HN 0.243 nan 8.230 nan 0.000 0.432 154 A N 0.371 123.187 122.820 -0.006 0.000 1.908 154 A HA -0.198 4.099 4.320 -0.038 0.000 0.218 154 A C 2.248 179.816 177.584 -0.027 0.000 1.181 154 A CA 1.629 53.682 52.037 0.027 0.000 0.627 154 A CB -0.780 18.317 19.000 0.162 0.000 0.818 154 A HN 0.384 nan 8.150 nan 0.000 0.445 155 L N -0.917 120.273 121.223 -0.056 0.000 2.201 155 L HA -0.077 4.240 4.340 -0.038 0.000 0.212 155 L C 1.975 178.801 176.870 -0.074 0.000 1.105 155 L CA 0.672 55.434 54.840 -0.130 0.000 0.775 155 L CB -0.299 41.679 42.059 -0.134 0.000 0.913 155 L HN 0.362 nan 8.230 nan 0.000 0.440 156 L N -0.749 120.449 121.223 -0.041 0.000 2.592 156 L HA 0.205 4.522 4.340 -0.038 0.000 0.227 156 L C 1.372 178.233 176.870 -0.016 0.000 1.127 156 L CA 0.408 55.234 54.840 -0.023 0.000 0.884 156 L CB -0.292 41.760 42.059 -0.012 0.000 1.065 156 L HN 0.405 nan 8.230 nan 0.000 0.457 157 G N 0.845 109.633 108.800 -0.020 0.000 2.176 157 G HA2 -0.255 3.682 3.960 -0.038 0.000 0.252 157 G HA3 -0.255 3.682 3.960 -0.038 0.000 0.252 157 G C 0.485 175.382 174.900 -0.005 0.000 1.024 157 G CA 0.067 45.159 45.100 -0.012 0.000 0.755 157 G HN 0.282 nan 8.290 nan 0.000 0.507 158 K N -0.177 120.220 120.400 -0.005 0.000 2.792 158 K HA 0.359 4.656 4.320 -0.038 0.000 0.207 158 K C 1.765 178.366 176.600 0.002 0.000 1.103 158 K CA -0.596 55.691 56.287 0.001 0.000 1.048 158 K CB 0.229 32.732 32.500 0.005 0.000 0.777 158 K HN 0.400 nan 8.250 nan 0.000 0.468 159 L N 1.819 123.039 121.223 -0.005 0.000 2.187 159 L HA -0.200 4.117 4.340 -0.038 0.000 0.213 159 L C 1.615 178.490 176.870 0.008 0.000 1.100 159 L CA 1.833 56.668 54.840 -0.008 0.000 0.765 159 L CB -0.039 42.006 42.059 -0.023 0.000 0.904 159 L HN 0.317 nan 8.230 nan 0.000 0.437 160 D N -0.330 120.076 120.400 0.010 0.000 2.378 160 D HA -0.151 4.466 4.640 -0.038 0.000 0.222 160 D C 1.663 177.978 176.300 0.025 0.000 0.980 160 D CA 0.965 54.975 54.000 0.017 0.000 0.907 160 D CB 0.087 40.894 40.800 0.012 0.000 0.899 160 D HN 0.281 nan 8.370 nan 0.000 0.527 161 A N 0.304 123.142 122.820 0.029 0.000 2.119 161 A HA 0.225 4.522 4.320 -0.038 0.000 0.216 161 A C 1.314 178.929 177.584 0.052 0.000 1.152 161 A CA 0.437 52.494 52.037 0.034 0.000 0.708 161 A CB -0.526 18.494 19.000 0.032 0.000 0.805 161 A HN 0.470 nan 8.150 nan 0.000 0.460 162 I N -4.500 116.116 120.570 0.076 0.000 3.076 162 I HA 0.433 4.580 4.170 -0.038 0.000 0.313 162 I C -0.074 176.094 176.117 0.086 0.000 1.053 162 I CA -1.316 60.054 61.300 0.117 0.000 1.048 162 I CB 0.668 38.829 38.000 0.268 0.000 1.264 162 I HN -0.094 nan 8.210 nan 0.000 0.498 163 N N 1.869 120.611 118.700 0.069 0.000 2.448 163 N HA 0.168 4.885 4.740 -0.038 0.000 0.250 163 N C 0.599 176.168 175.510 0.099 0.000 1.136 163 N CA -0.003 53.077 53.050 0.050 0.000 0.953 163 N CB 0.944 39.432 38.487 0.001 0.000 1.251 163 N HN 0.633 nan 8.380 nan 0.000 0.502 164 V N 3.169 123.143 119.914 0.099 0.000 2.323 164 V HA -0.169 3.928 4.120 -0.038 0.000 0.244 164 V C 2.175 178.356 176.094 0.145 0.000 1.041 164 V CA 1.475 63.849 62.300 0.124 0.000 1.025 164 V CB -0.551 31.310 31.823 0.063 0.000 0.656 164 V HN 0.584 nan 8.190 nan 0.000 0.451 165 E N 0.499 120.760 120.200 0.102 0.000 2.085 165 E HA -0.222 4.105 4.350 -0.038 0.000 0.194 165 E C 2.248 178.918 176.600 0.117 0.000 0.994 165 E CA 1.359 57.821 56.400 0.102 0.000 0.801 165 E CB -0.116 29.626 29.700 0.070 0.000 0.743 165 E HN 0.327 nan 8.360 nan 0.000 0.453 166 K N -0.165 120.291 120.400 0.094 0.000 2.097 166 K HA -0.045 4.252 4.320 -0.038 0.000 0.205 166 K C 2.061 178.743 176.600 0.137 0.000 1.050 166 K CA 1.023 57.359 56.287 0.083 0.000 0.938 166 K CB -0.387 32.126 32.500 0.021 0.000 0.718 166 K HN 0.227 nan 8.250 nan 0.000 0.442 167 A N 1.431 124.370 122.820 0.198 0.000 1.902 167 A HA -0.136 4.161 4.320 -0.038 0.000 0.217 167 A C 2.264 180.078 177.584 0.383 0.000 1.181 167 A CA 1.232 53.473 52.037 0.340 0.000 0.623 167 A CB -0.554 18.787 19.000 0.568 0.000 0.818 167 A HN 0.187 nan 8.150 nan 0.000 0.443 168 I N -0.546 120.277 120.570 0.421 0.000 2.163 168 I HA -0.291 3.856 4.170 -0.038 0.000 0.243 168 I C 2.556 178.779 176.117 0.177 0.000 1.085 168 I CA 1.902 63.425 61.300 0.371 0.000 1.347 168 I CB -0.355 37.810 38.000 0.275 0.000 1.044 168 I HN 0.551 nan 8.210 nan 0.000 0.408 169 E N 0.837 121.127 120.200 0.149 0.000 2.097 169 E HA -0.301 4.026 4.350 -0.038 0.000 0.196 169 E C 2.199 178.850 176.600 0.085 0.000 1.000 169 E CA 1.616 58.075 56.400 0.100 0.000 0.804 169 E CB -0.186 29.571 29.700 0.095 0.000 0.740 169 E HN 0.422 nan 8.360 nan 0.000 0.454 170 F N 0.614 120.553 119.950 -0.018 0.000 2.102 170 F HA -0.175 4.330 4.527 -0.036 0.000 0.298 170 F C 2.070 177.819 175.800 -0.085 0.000 1.105 170 F CA 1.314 59.283 58.000 -0.052 0.000 1.239 170 F CB -0.428 38.533 39.000 -0.065 0.000 0.991 170 F HN -0.104 nan 8.300 nan 0.000 0.474 171 V N 0.856 120.655 119.914 -0.191 0.000 2.343 171 V HA -0.310 3.787 4.120 -0.038 0.000 0.247 171 V C 2.491 178.499 176.094 -0.143 0.000 1.051 171 V CA 1.980 64.069 62.300 -0.353 0.000 1.036 171 V CB -0.705 30.717 31.823 -0.667 0.000 0.654 171 V HN 0.381 nan 8.190 nan 0.000 0.451 172 L N 0.767 121.966 121.223 -0.041 0.000 2.141 172 L HA -0.128 4.189 4.340 -0.038 0.000 0.209 172 L C 2.608 179.440 176.870 -0.063 0.000 1.094 172 L CA 1.670 56.534 54.840 0.039 0.000 0.763 172 L CB -0.717 41.366 42.059 0.039 0.000 0.908 172 L HN 0.566 nan 8.230 nan 0.000 0.437 173 S N -1.528 114.080 115.700 -0.153 0.000 2.507 173 S HA -0.140 4.307 4.470 -0.038 0.000 0.235 173 S C 1.606 176.060 174.600 -0.243 0.000 0.988 173 S CA 0.668 58.753 58.200 -0.190 0.000 0.944 173 S CB -0.742 62.339 63.200 -0.199 0.000 0.762 173 S HN 0.463 nan 8.310 nan 0.000 0.526 174 C N 1.441 120.582 119.300 -0.266 0.000 2.673 174 C HA 0.481 4.918 4.460 -0.038 0.000 0.274 174 C C 0.863 175.755 174.990 -0.164 0.000 1.276 174 C CA -0.791 58.104 59.018 -0.205 0.000 1.701 174 C CB -1.848 25.760 27.740 -0.220 0.000 1.836 174 C HN 0.700 nan 8.230 nan 0.000 0.596 175 M N 2.206 121.643 119.600 -0.272 0.000 2.235 175 M HA 0.264 4.721 4.480 -0.038 0.000 0.351 175 M C -0.498 175.559 176.300 -0.406 0.000 1.178 175 M CA 0.830 55.749 55.300 -0.635 0.000 1.143 175 M CB 0.383 32.595 32.600 -0.647 0.000 1.530 175 M HN 0.254 nan 8.290 nan 0.000 0.461 176 N N 2.544 120.965 118.700 -0.464 0.000 2.531 176 N HA 0.305 5.022 4.740 -0.038 0.000 0.290 176 N C 0.249 175.617 175.510 -0.237 0.000 1.257 176 N CA -0.459 52.429 53.050 -0.270 0.000 0.863 176 N CB 0.683 38.995 38.487 -0.292 0.000 1.320 176 N HN 0.764 nan 8.380 nan 0.000 0.538 177 F N 0.572 120.427 119.950 -0.159 0.000 2.202 177 F HA -0.112 4.387 4.527 -0.047 0.000 0.301 177 F C 1.122 176.877 175.800 -0.075 0.000 1.082 177 F CA 1.183 59.126 58.000 -0.096 0.000 1.313 177 F CB -0.354 38.614 39.000 -0.053 0.000 1.024 177 F HN 0.356 nan 8.300 nan 0.000 0.495 178 D N -0.931 118.786 120.400 -1.139 0.000 2.339 178 D HA 0.236 4.853 4.640 -0.038 0.000 0.217 178 D C 1.849 177.856 176.300 -0.488 0.000 1.050 178 D CA 0.487 53.971 54.000 -0.861 0.000 0.856 178 D CB 0.017 40.135 40.800 -1.137 0.000 0.922 178 D HN 0.515 nan 8.370 nan 0.000 0.518 179 G N -0.981 107.545 108.800 -0.457 0.000 2.195 179 G HA2 -0.171 3.766 3.960 -0.038 0.000 0.246 179 G HA3 -0.171 3.766 3.960 -0.038 0.000 0.246 179 G C 0.678 175.245 174.900 -0.555 0.000 0.984 179 G CA 0.042 44.917 45.100 -0.375 0.000 0.633 179 G HN 0.802 nan 8.290 nan 0.000 0.525 180 G N -0.842 107.519 108.800 -0.731 0.000 2.531 180 G HA2 0.699 4.636 3.960 -0.038 0.000 0.281 180 G HA3 0.699 4.636 3.960 -0.038 0.000 0.281 180 G C -0.640 173.756 174.900 -0.839 0.000 1.382 180 G CA -0.844 43.810 45.100 -0.742 0.000 1.045 180 G HN 0.442 nan 8.290 nan 0.000 0.533 181 F N -1.639 118.098 119.950 -0.356 0.000 2.588 181 F HA 0.634 5.140 4.527 -0.036 0.000 0.310 181 F C 0.682 176.347 175.800 -0.224 0.000 1.082 181 F CA -0.441 57.403 58.000 -0.261 0.000 0.929 181 F CB 2.333 41.198 39.000 -0.225 0.000 1.254 181 F HN 0.734 nan 8.300 nan 0.000 0.455 182 G N -0.182 108.610 108.800 -0.014 0.000 3.016 182 G HA2 0.386 4.323 3.960 -0.038 0.000 0.270 182 G HA3 0.386 4.323 3.960 -0.038 0.000 0.270 182 G C 0.381 175.244 174.900 -0.063 0.000 1.352 182 G CA -0.630 44.443 45.100 -0.044 0.000 1.060 182 G HN 0.839 nan 8.290 nan 0.000 0.538 183 C N -0.939 118.312 119.300 -0.081 0.000 2.429 183 C HA 0.186 4.623 4.460 -0.038 0.000 0.277 183 C C 1.440 176.407 174.990 -0.037 0.000 1.262 183 C CA 0.562 59.525 59.018 -0.092 0.000 1.733 183 C CB -0.916 26.769 27.740 -0.092 0.000 2.010 183 C HN 0.501 nan 8.230 nan 0.000 0.483 184 R N -1.050 119.431 120.500 -0.032 0.000 2.817 184 R HA 0.340 4.657 4.340 -0.038 0.000 0.268 184 R C -3.039 173.205 176.300 -0.093 0.000 1.027 184 R CA -1.673 54.430 56.100 0.004 0.000 0.928 184 R CB 0.854 31.206 30.300 0.086 0.000 1.228 184 R HN -0.129 nan 8.270 nan 0.000 0.469 185 P HA 0.000 nan 4.420 nan 0.000 0.264 185 P C 0.376 177.639 177.300 -0.061 0.000 1.193 185 P CA 1.221 64.242 63.100 -0.133 0.000 0.763 185 P CB 0.473 32.109 31.700 -0.106 0.000 0.810 186 G N 1.827 110.588 108.800 -0.065 0.000 2.199 186 G HA2 -0.238 3.699 3.960 -0.038 0.000 0.254 186 G HA3 -0.238 3.699 3.960 -0.038 0.000 0.254 186 G C 0.429 175.315 174.900 -0.024 0.000 0.982 186 G CA -0.052 45.027 45.100 -0.034 0.000 0.632 186 G HN 0.568 nan 8.290 nan 0.000 0.529 187 S N 0.566 116.244 115.700 -0.037 0.000 2.580 187 S HA 0.440 4.887 4.470 -0.038 0.000 0.274 187 S C 0.403 174.988 174.600 -0.025 0.000 1.329 187 S CA -0.216 57.969 58.200 -0.026 0.000 1.036 187 S CB 1.695 64.873 63.200 -0.036 0.000 0.919 187 S HN 0.537 nan 8.310 nan 0.000 0.515 188 E N 1.520 121.722 120.200 0.003 0.000 2.398 188 E HA 0.094 4.421 4.350 -0.038 0.000 0.263 188 E C -0.535 176.051 176.600 -0.023 0.000 1.046 188 E CA -0.279 56.133 56.400 0.019 0.000 0.908 188 E CB 0.530 30.270 29.700 0.066 0.000 0.963 188 E HN 0.507 nan 8.360 nan 0.000 0.431 189 S N 2.248 117.877 115.700 -0.118 0.000 2.549 189 S HA 0.070 4.517 4.470 -0.038 0.000 0.286 189 S C -0.467 174.093 174.600 -0.067 0.000 1.314 189 S CA 0.124 58.157 58.200 -0.278 0.000 1.062 189 S CB 0.249 62.980 63.200 -0.783 0.000 0.865 189 S HN 0.541 nan 8.310 nan 0.000 0.498 190 H N -0.135 118.848 119.070 -0.144 0.000 3.029 190 H HA 0.516 5.050 4.556 -0.037 0.000 0.358 190 H C 0.479 175.859 175.328 0.086 0.000 1.129 190 H CA -0.136 55.944 56.048 0.053 0.000 1.230 190 H CB 0.725 30.502 29.762 0.026 0.000 1.827 190 H HN 0.541 nan 8.280 nan 0.000 0.530 191 A N 3.306 126.155 122.820 0.048 0.000 1.908 191 A HA -0.111 4.186 4.320 -0.038 0.000 0.218 191 A C 2.329 180.069 177.584 0.261 0.000 1.181 191 A CA 1.917 54.103 52.037 0.249 0.000 0.627 191 A CB -1.295 17.904 19.000 0.332 0.000 0.818 191 A HN 0.904 nan 8.150 nan 0.000 0.445 192 G N -1.151 107.839 108.800 0.317 0.000 2.459 192 G HA2 -0.275 3.662 3.960 -0.038 0.000 0.217 192 G HA3 -0.275 3.662 3.960 -0.038 0.000 0.217 192 G C 1.565 176.439 174.900 -0.045 0.000 1.183 192 G CA 1.328 46.385 45.100 -0.070 0.000 0.776 192 G HN 0.516 nan 8.290 nan 0.000 0.552 193 Q N 0.024 119.861 119.800 0.061 0.000 2.124 193 Q HA 0.074 4.392 4.340 -0.038 0.000 0.202 193 Q C 2.567 178.527 176.000 -0.067 0.000 0.977 193 Q CA 0.840 56.613 55.803 -0.049 0.000 0.850 193 Q CB -0.283 28.439 28.738 -0.027 0.000 0.901 193 Q HN 0.626 nan 8.270 nan 0.000 0.429 194 I N -0.777 119.808 120.570 0.025 0.000 2.226 194 I HA -0.294 3.853 4.170 -0.038 0.000 0.245 194 I C 1.975 178.047 176.117 -0.076 0.000 1.100 194 I CA 1.220 62.537 61.300 0.028 0.000 1.374 194 I CB -0.319 37.730 38.000 0.082 0.000 1.057 194 I HN 0.245 nan 8.210 nan 0.000 0.413 195 Y N 2.011 122.239 120.300 -0.120 0.000 2.128 195 Y HA -0.374 4.152 4.550 -0.040 0.000 0.284 195 Y C 2.861 178.543 175.900 -0.363 0.000 1.154 195 Y CA 1.667 59.660 58.100 -0.178 0.000 1.149 195 Y CB -0.646 37.794 38.460 -0.034 0.000 0.976 195 Y HN 0.476 nan 8.280 nan 0.000 0.505 196 C N -1.413 117.539 119.300 -0.580 0.000 2.440 196 C HA -0.110 4.327 4.460 -0.038 0.000 0.278 196 C C 2.697 177.385 174.990 -0.502 0.000 1.295 196 C CA 0.458 59.002 59.018 -0.791 0.000 1.738 196 C CB -1.834 25.679 27.740 -0.379 0.000 1.987 196 C HN 0.672 nan 8.230 nan 0.000 0.492 197 C N 2.304 121.303 119.300 -0.502 0.000 2.466 197 C HA -0.022 4.415 4.460 -0.038 0.000 0.278 197 C C 3.256 177.915 174.990 -0.551 0.000 1.288 197 C CA 1.865 60.484 59.018 -0.666 0.000 1.722 197 C CB -1.452 25.452 27.740 -1.393 0.000 2.017 197 C HN 0.830 nan 8.230 nan 0.000 0.488 198 T N -0.480 113.779 114.554 -0.492 0.000 2.821 198 T HA -0.024 4.303 4.350 -0.038 0.000 0.267 198 T C 1.996 176.550 174.700 -0.244 0.000 1.046 198 T CA 1.787 63.715 62.100 -0.287 0.000 1.139 198 T CB -0.848 67.913 68.868 -0.179 0.000 0.871 198 T HN 0.488 nan 8.240 nan 0.000 0.454 199 G N 0.776 109.332 108.800 -0.406 0.000 2.446 199 G HA2 -0.181 3.756 3.960 -0.038 0.000 0.217 199 G HA3 -0.181 3.756 3.960 -0.038 0.000 0.217 199 G C 1.266 176.166 174.900 0.001 0.000 1.168 199 G CA 0.843 45.755 45.100 -0.313 0.000 0.771 199 G HN 0.500 nan 8.290 nan 0.000 0.551 200 F N 1.303 121.231 119.950 -0.037 0.000 2.091 200 F HA -0.070 4.434 4.527 -0.039 0.000 0.299 200 F C 2.417 178.172 175.800 -0.075 0.000 1.103 200 F CA 1.529 59.525 58.000 -0.006 0.000 1.228 200 F CB -0.246 38.730 39.000 -0.040 0.000 0.984 200 F HN 0.065 nan 8.300 nan 0.000 0.477 201 L N -0.261 121.017 121.223 0.091 0.000 2.201 201 L HA -0.111 4.206 4.340 -0.038 0.000 0.212 201 L C 2.726 179.547 176.870 -0.083 0.000 1.105 201 L CA 0.835 55.679 54.840 0.005 0.000 0.775 201 L CB -1.087 40.986 42.059 0.024 0.000 0.913 201 L HN 0.281 nan 8.230 nan 0.000 0.440 202 A N 0.476 123.243 122.820 -0.088 0.000 1.873 202 A HA -0.135 4.162 4.320 -0.038 0.000 0.215 202 A C 2.210 179.746 177.584 -0.081 0.000 1.186 202 A CA 1.288 53.284 52.037 -0.068 0.000 0.616 202 A CB -0.534 18.426 19.000 -0.065 0.000 0.823 202 A HN 0.312 nan 8.150 nan 0.000 0.442 203 I N 0.371 120.856 120.570 -0.143 0.000 2.286 203 I HA -0.197 3.950 4.170 -0.038 0.000 0.248 203 I C 2.318 178.333 176.117 -0.170 0.000 1.115 203 I CA 1.788 63.003 61.300 -0.141 0.000 1.392 203 I CB -0.291 37.582 38.000 -0.213 0.000 1.065 203 I HN 0.513 nan 8.210 nan 0.000 0.418 204 T N -3.202 111.183 114.554 -0.282 0.000 3.144 204 T HA 0.164 4.491 4.350 -0.038 0.000 0.249 204 T C 0.756 175.400 174.700 -0.095 0.000 1.089 204 T CA 0.235 62.189 62.100 -0.244 0.000 0.989 204 T CB 0.072 68.676 68.868 -0.440 0.000 0.992 204 T HN 0.213 nan 8.240 nan 0.000 0.540 205 S N 1.560 117.228 115.700 -0.052 0.000 3.749 205 S HA -0.128 4.319 4.470 -0.038 0.000 0.348 205 S C 0.494 175.146 174.600 0.087 0.000 1.045 205 S CA 0.442 58.657 58.200 0.026 0.000 1.051 205 S CB -1.476 61.748 63.200 0.039 0.000 0.898 205 S HN 0.685 nan 8.310 nan 0.000 0.472 206 Q N -0.713 119.095 119.800 0.013 0.000 2.135 206 Q HA 0.364 4.681 4.340 -0.038 0.000 0.231 206 Q C 1.372 177.252 176.000 -0.199 0.000 0.817 206 Q CA -0.206 55.536 55.803 -0.102 0.000 1.073 206 Q CB 0.109 28.808 28.738 -0.064 0.000 1.176 206 Q HN 0.593 nan 8.270 nan 0.000 0.478 207 L N 0.981 122.179 121.223 -0.042 0.000 2.275 207 L HA -0.156 4.161 4.340 -0.038 0.000 0.215 207 L C 2.394 179.253 176.870 -0.018 0.000 1.119 207 L CA 1.020 55.847 54.840 -0.022 0.000 0.790 207 L CB -0.457 41.613 42.059 0.019 0.000 0.919 207 L HN 0.421 nan 8.230 nan 0.000 0.443 208 H N -0.492 118.597 119.070 0.032 0.000 2.518 208 H HA -0.129 4.404 4.556 -0.039 0.000 0.289 208 H C 1.265 176.617 175.328 0.041 0.000 1.051 208 H CA 0.762 56.829 56.048 0.031 0.000 1.280 208 H CB -0.198 29.579 29.762 0.026 0.000 1.380 208 H HN 0.537 nan 8.280 nan 0.000 0.566 209 Q N 1.146 120.730 119.800 -0.360 0.000 2.425 209 Q HA 0.158 4.475 4.340 -0.038 0.000 0.204 209 Q C 0.368 176.350 176.000 -0.029 0.000 0.933 209 Q CA 0.023 55.727 55.803 -0.166 0.000 0.939 209 Q CB 0.898 29.514 28.738 -0.203 0.000 1.044 209 Q HN 0.221 nan 8.270 nan 0.000 0.513 210 V N 2.712 122.628 119.914 0.003 0.000 2.546 210 V HA 0.054 4.151 4.120 -0.038 0.000 0.284 210 V C 0.409 176.520 176.094 0.028 0.000 1.050 210 V CA -0.684 61.647 62.300 0.053 0.000 0.981 210 V CB 1.236 33.113 31.823 0.090 0.000 0.990 210 V HN 0.173 nan 8.190 nan 0.000 0.474 211 N N 3.074 121.779 118.700 0.009 0.000 2.508 211 N HA 0.088 4.805 4.740 -0.038 0.000 0.253 211 N C 1.051 176.592 175.510 0.053 0.000 1.145 211 N CA 0.307 53.372 53.050 0.025 0.000 0.973 211 N CB 0.962 39.453 38.487 0.006 0.000 1.305 211 N HN 0.647 nan 8.380 nan 0.000 0.506 212 S N 2.097 117.830 115.700 0.055 0.000 2.402 212 S HA -0.086 4.361 4.470 -0.038 0.000 0.229 212 S C 0.978 175.639 174.600 0.102 0.000 1.021 212 S CA 0.704 58.928 58.200 0.040 0.000 0.974 212 S CB 0.121 63.313 63.200 -0.013 0.000 0.800 212 S HN 0.580 nan 8.310 nan 0.000 0.484 213 D N 1.128 121.633 120.400 0.176 0.000 2.117 213 D HA -0.026 4.591 4.640 -0.038 0.000 0.198 213 D C 1.874 178.406 176.300 0.386 0.000 0.982 213 D CA 0.558 54.782 54.000 0.374 0.000 0.828 213 D CB -0.338 40.632 40.800 0.282 0.000 0.967 213 D HN 0.211 nan 8.370 nan 0.000 0.464 214 L N 0.513 121.881 121.223 0.241 0.000 2.044 214 L HA -0.053 4.264 4.340 -0.038 0.000 0.205 214 L C 2.077 179.133 176.870 0.310 0.000 1.075 214 L CA 1.230 56.225 54.840 0.258 0.000 0.747 214 L CB -0.727 41.411 42.059 0.131 0.000 0.903 214 L HN -0.003 nan 8.230 nan 0.000 0.435 215 L N -0.209 121.126 121.223 0.187 0.000 2.093 215 L HA 0.042 4.359 4.340 -0.038 0.000 0.208 215 L C 2.302 179.338 176.870 0.277 0.000 1.085 215 L CA 2.006 56.937 54.840 0.153 0.000 0.755 215 L CB -1.453 40.641 42.059 0.058 0.000 0.904 215 L HN 0.298 nan 8.230 nan 0.000 0.435 216 G N -1.152 107.835 108.800 0.312 0.000 2.440 216 G HA2 -0.374 3.563 3.960 -0.038 0.000 0.218 216 G HA3 -0.374 3.563 3.960 -0.038 0.000 0.218 216 G C 1.346 176.632 174.900 0.643 0.000 1.154 216 G CA 0.823 46.163 45.100 0.399 0.000 0.767 216 G HN 0.621 nan 8.290 nan 0.000 0.552 217 W N 0.273 121.825 121.300 0.421 0.000 2.379 217 W HA 0.003 4.637 4.660 -0.043 0.000 0.307 217 W C 2.285 178.888 176.519 0.139 0.000 1.200 217 W CA 1.017 58.466 57.345 0.173 0.000 1.297 217 W CB -0.749 28.746 29.460 0.059 0.000 1.140 217 W HN 0.227 nan 8.180 nan 0.000 0.507 218 W N 0.837 122.041 121.300 -0.160 0.000 2.338 218 W HA -0.243 4.392 4.660 -0.041 0.000 0.304 218 W C 2.203 178.554 176.519 -0.281 0.000 1.212 218 W CA 2.879 59.984 57.345 -0.400 0.000 1.264 218 W CB -0.576 28.736 29.460 -0.246 0.000 1.142 218 W HN -0.142 nan 8.180 nan 0.000 0.512 219 L N 0.097 121.447 121.223 0.212 0.000 2.027 219 L HA -0.248 4.069 4.340 -0.038 0.000 0.206 219 L C 2.802 179.633 176.870 -0.065 0.000 1.074 219 L CA 1.561 56.468 54.840 0.112 0.000 0.745 219 L CB -1.447 40.732 42.059 0.200 0.000 0.898 219 L HN 0.280 nan 8.230 nan 0.000 0.433 220 C N -1.096 118.207 119.300 0.005 0.000 2.432 220 C HA -0.035 4.402 4.460 -0.038 0.000 0.282 220 C C 2.246 177.128 174.990 -0.180 0.000 1.388 220 C CA -0.055 58.950 59.018 -0.022 0.000 1.777 220 C CB -0.755 27.063 27.740 0.130 0.000 1.882 220 C HN 0.441 nan 8.230 nan 0.000 0.520 221 E N 0.972 120.951 120.200 -0.367 0.000 2.478 221 E HA -0.037 4.290 4.350 -0.038 0.000 0.198 221 E C 2.045 178.360 176.600 -0.476 0.000 1.046 221 E CA 0.323 56.439 56.400 -0.474 0.000 0.870 221 E CB -0.386 28.860 29.700 -0.757 0.000 0.818 221 E HN 0.677 nan 8.360 nan 0.000 0.527 222 R N 0.571 120.789 120.500 -0.470 0.000 2.237 222 R HA -0.025 4.292 4.340 -0.038 0.000 0.219 222 R C 1.125 177.245 176.300 -0.299 0.000 1.080 222 R CA 0.221 56.066 56.100 -0.425 0.000 0.995 222 R CB -0.466 29.608 30.300 -0.378 0.000 0.875 222 R HN 0.297 nan 8.270 nan 0.000 0.462 223 Q N 1.133 120.791 119.800 -0.238 0.000 2.295 223 Q HA 0.236 4.553 4.340 -0.038 0.000 0.259 223 Q C -0.673 175.214 176.000 -0.190 0.000 0.976 223 Q CA -0.091 55.594 55.803 -0.198 0.000 0.923 223 Q CB 0.600 29.257 28.738 -0.135 0.000 1.185 223 Q HN 0.089 nan 8.270 nan 0.000 0.410 224 L N 5.481 126.582 121.223 -0.203 0.000 2.387 224 L HA 0.341 4.658 4.340 -0.038 0.000 0.266 224 L C -1.604 175.197 176.870 -0.114 0.000 1.059 224 L CA -2.261 52.483 54.840 -0.161 0.000 0.801 224 L CB 0.681 42.637 42.059 -0.172 0.000 1.223 224 L HN 0.590 nan 8.230 nan 0.000 0.456 225 P HA -0.189 nan 4.420 nan 0.000 0.217 225 P C 1.500 178.789 177.300 -0.017 0.000 1.148 225 P CA 1.364 64.439 63.100 -0.041 0.000 0.828 225 P CB 0.094 31.777 31.700 -0.029 0.000 0.783 226 S N -1.938 113.755 115.700 -0.012 0.000 2.469 226 S HA -0.004 4.443 4.470 -0.038 0.000 0.238 226 S C 1.874 176.516 174.600 0.070 0.000 0.998 226 S CA 1.283 59.519 58.200 0.061 0.000 0.957 226 S CB -1.357 61.919 63.200 0.127 0.000 0.764 226 S HN 0.328 nan 8.310 nan 0.000 0.514 227 G N 0.320 109.089 108.800 -0.052 0.000 2.254 227 G HA2 -0.102 3.835 3.960 -0.038 0.000 0.225 227 G HA3 -0.102 3.835 3.960 -0.038 0.000 0.225 227 G C 0.457 175.193 174.900 -0.273 0.000 1.003 227 G CA -0.051 45.011 45.100 -0.063 0.000 0.622 227 G HN 1.142 nan 8.290 nan 0.000 0.507 228 G N -0.004 108.338 108.800 -0.763 0.000 2.606 228 G HA2 0.581 4.518 3.960 -0.038 0.000 0.252 228 G HA3 0.581 4.518 3.960 -0.038 0.000 0.252 228 G C 0.064 174.570 174.900 -0.657 0.000 1.206 228 G CA -0.318 43.906 45.100 -1.460 0.000 0.861 228 G HN 0.795 nan 8.290 nan 0.000 0.561 229 L N 1.151 122.097 121.223 -0.463 0.000 2.317 229 L HA 0.377 4.694 4.340 -0.038 0.000 0.281 229 L C -0.119 176.625 176.870 -0.209 0.000 1.024 229 L CA -1.256 53.432 54.840 -0.254 0.000 0.810 229 L CB 1.746 43.732 42.059 -0.122 0.000 1.240 229 L HN 0.703 nan 8.230 nan 0.000 0.427 230 N N 0.939 119.472 118.700 -0.278 0.000 2.478 230 N HA 0.340 5.057 4.740 -0.038 0.000 0.275 230 N C 0.610 175.763 175.510 -0.595 0.000 1.221 230 N CA -0.543 52.280 53.050 -0.379 0.000 0.979 230 N CB 1.115 39.407 38.487 -0.325 0.000 1.202 230 N HN 0.571 nan 8.380 nan 0.000 0.564 231 G N -1.877 106.341 108.800 -0.969 0.000 2.887 231 G HA2 0.176 4.113 3.960 -0.038 0.000 0.211 231 G HA3 0.176 4.113 3.960 -0.038 0.000 0.211 231 G C 0.043 174.634 174.900 -0.516 0.000 1.152 231 G CA -0.155 44.291 45.100 -1.091 0.000 0.769 231 G HN 0.869 nan 8.290 nan 0.000 0.541 232 R N -1.892 118.358 120.500 -0.415 0.000 2.741 232 R HA 0.359 4.676 4.340 -0.038 0.000 0.276 232 R C -3.533 172.595 176.300 -0.286 0.000 1.028 232 R CA -1.653 54.306 56.100 -0.235 0.000 0.865 232 R CB -0.035 30.279 30.300 0.024 0.000 1.268 232 R HN -0.240 nan 8.270 nan 0.000 0.475 233 P HA -0.012 nan 4.420 nan 0.000 0.265 233 P C -0.592 176.622 177.300 -0.144 0.000 1.187 233 P CA 0.631 63.592 63.100 -0.232 0.000 0.766 233 P CB 0.291 31.897 31.700 -0.157 0.000 0.820 234 E N -1.061 119.052 120.200 -0.145 0.000 3.628 234 E HA -0.172 4.155 4.350 -0.038 0.000 0.309 234 E C -0.212 176.337 176.600 -0.085 0.000 0.839 234 E CA 1.069 57.412 56.400 -0.095 0.000 1.123 234 E CB -1.505 28.160 29.700 -0.057 0.000 1.568 234 E HN 0.477 nan 8.360 nan 0.000 0.440 235 K N 0.485 120.813 120.400 -0.120 0.000 2.166 235 K HA 0.468 4.765 4.320 -0.038 0.000 0.245 235 K C 0.626 177.164 176.600 -0.102 0.000 0.967 235 K CA -1.132 55.093 56.287 -0.102 0.000 0.863 235 K CB 1.216 33.633 32.500 -0.138 0.000 1.107 235 K HN -0.108 nan 8.250 nan 0.000 0.436 236 L N 3.419 124.611 121.223 -0.051 0.000 2.467 236 L HA 0.211 4.528 4.340 -0.038 0.000 0.270 236 L C -1.744 175.104 176.870 -0.037 0.000 1.205 236 L CA -1.562 53.264 54.840 -0.025 0.000 0.828 236 L CB -0.382 41.694 42.059 0.029 0.000 1.101 236 L HN 0.387 nan 8.230 nan 0.000 0.479 237 P HA 0.176 nan 4.420 nan 0.000 0.274 237 P C -1.039 176.355 177.300 0.156 0.000 1.237 237 P CA -0.278 62.783 63.100 -0.066 0.000 0.793 237 P CB 1.352 32.874 31.700 -0.298 0.000 0.977 238 D N 0.418 120.961 120.400 0.240 0.000 2.837 238 D HA 0.038 4.655 4.640 -0.038 0.000 0.220 238 D C 0.530 177.091 176.300 0.434 0.000 1.236 238 D CA -0.746 53.491 54.000 0.395 0.000 0.838 238 D CB 2.140 43.224 40.800 0.473 0.000 1.647 238 D HN -0.036 nan 8.370 nan 0.000 0.486 239 V N 2.544 122.712 119.914 0.423 0.000 2.490 239 V HA -0.223 3.874 4.120 -0.038 0.000 0.250 239 V C 2.398 178.593 176.094 0.168 0.000 1.061 239 V CA 2.322 64.826 62.300 0.341 0.000 1.064 239 V CB -0.409 31.552 31.823 0.230 0.000 0.670 239 V HN 0.838 nan 8.190 nan 0.000 0.461 240 C N -1.659 117.746 119.300 0.176 0.000 2.446 240 C HA -0.097 4.340 4.460 -0.038 0.000 0.279 240 C C 2.361 177.020 174.990 -0.552 0.000 1.366 240 C CA 0.279 59.137 59.018 -0.266 0.000 1.763 240 C CB -1.844 25.770 27.740 -0.210 0.000 1.929 240 C HN 0.586 nan 8.230 nan 0.000 0.509 241 Y N 2.649 122.965 120.300 0.027 0.000 2.439 241 Y HA -0.085 4.444 4.550 -0.036 0.000 0.292 241 Y C 3.014 178.876 175.900 -0.063 0.000 1.130 241 Y CA 1.375 59.517 58.100 0.070 0.000 1.254 241 Y CB -0.381 38.155 38.460 0.126 0.000 1.000 241 Y HN 0.515 nan 8.280 nan 0.000 0.554 242 S N 0.503 116.240 115.700 0.062 0.000 2.368 242 S HA -0.307 4.140 4.470 -0.038 0.000 0.226 242 S C 1.956 176.521 174.600 -0.058 0.000 1.044 242 S CA 1.680 59.892 58.200 0.019 0.000 1.062 242 S CB -0.968 62.270 63.200 0.063 0.000 0.931 242 S HN 0.720 nan 8.310 nan 0.000 0.440 243 W N 0.679 121.725 121.300 -0.423 0.000 2.380 243 W HA -0.112 4.527 4.660 -0.035 0.000 0.317 243 W C 2.004 178.211 176.519 -0.521 0.000 1.196 243 W CA 1.162 58.154 57.345 -0.587 0.000 1.307 243 W CB -0.788 28.081 29.460 -0.984 0.000 1.157 243 W HN 0.463 nan 8.180 nan 0.000 0.483 244 W N 0.609 121.653 121.300 -0.427 0.000 2.318 244 W HA -0.241 4.394 4.660 -0.041 0.000 0.313 244 W C 2.370 178.747 176.519 -0.236 0.000 1.221 244 W CA 1.101 58.176 57.345 -0.449 0.000 1.266 244 W CB -1.152 28.167 29.460 -0.235 0.000 1.150 244 W HN -0.325 nan 8.180 nan 0.000 0.496 245 V N 0.022 119.999 119.914 0.105 0.000 2.346 245 V HA -0.249 3.848 4.120 -0.038 0.000 0.244 245 V C 2.035 178.096 176.094 -0.056 0.000 1.037 245 V CA 1.366 63.711 62.300 0.075 0.000 1.029 245 V CB -1.053 30.820 31.823 0.082 0.000 0.663 245 V HN 0.068 nan 8.190 nan 0.000 0.454 246 L N 0.598 121.735 121.223 -0.142 0.000 2.083 246 L HA -0.080 4.237 4.340 -0.038 0.000 0.209 246 L C 2.460 179.163 176.870 -0.278 0.000 1.083 246 L CA 2.208 56.947 54.840 -0.169 0.000 0.752 246 L CB -0.859 41.120 42.059 -0.134 0.000 0.899 246 L HN 0.265 nan 8.230 nan 0.000 0.433 247 A N -1.947 120.543 122.820 -0.550 0.000 1.898 247 A HA -0.167 4.130 4.320 -0.038 0.000 0.216 247 A C 2.409 179.860 177.584 -0.221 0.000 1.181 247 A CA 1.850 53.526 52.037 -0.600 0.000 0.620 247 A CB -0.782 17.495 19.000 -1.205 0.000 0.819 247 A HN 0.461 nan 8.150 nan 0.000 0.442 248 S N -0.012 115.621 115.700 -0.111 0.000 2.356 248 S HA -0.111 4.336 4.470 -0.038 0.000 0.223 248 S C 1.845 176.414 174.600 -0.051 0.000 1.032 248 S CA 1.460 59.642 58.200 -0.031 0.000 1.005 248 S CB -0.484 62.743 63.200 0.045 0.000 0.867 248 S HN 0.501 nan 8.310 nan 0.000 0.449 249 L N 1.003 122.192 121.223 -0.058 0.000 2.042 249 L HA -0.171 4.146 4.340 -0.038 0.000 0.210 249 L C 2.542 179.355 176.870 -0.095 0.000 1.076 249 L CA 1.340 56.136 54.840 -0.074 0.000 0.749 249 L CB -0.405 41.618 42.059 -0.059 0.000 0.893 249 L HN 0.223 nan 8.230 nan 0.000 0.432 250 K N 0.918 121.265 120.400 -0.090 0.000 2.026 250 K HA -0.157 4.140 4.320 -0.038 0.000 0.208 250 K C 1.852 178.419 176.600 -0.055 0.000 1.048 250 K CA 1.563 57.811 56.287 -0.066 0.000 0.929 250 K CB -0.345 32.117 32.500 -0.065 0.000 0.713 250 K HN 0.171 nan 8.250 nan 0.000 0.439 251 I N 1.212 121.746 120.570 -0.061 0.000 2.208 251 I HA -0.251 3.896 4.170 -0.038 0.000 0.245 251 I C 1.906 177.995 176.117 -0.046 0.000 1.097 251 I CA 1.503 62.774 61.300 -0.048 0.000 1.363 251 I CB -0.361 37.599 38.000 -0.068 0.000 1.051 251 I HN 0.285 nan 8.210 nan 0.000 0.413 252 I N -1.719 118.815 120.570 -0.061 0.000 3.810 252 I HA 0.386 4.533 4.170 -0.038 0.000 0.322 252 I C 1.228 177.281 176.117 -0.106 0.000 1.288 252 I CA 0.405 61.666 61.300 -0.066 0.000 1.143 252 I CB -0.343 37.623 38.000 -0.057 0.000 1.012 252 I HN 0.255 nan 8.210 nan 0.000 0.423 253 G N 2.615 111.355 108.800 -0.098 0.000 2.176 253 G HA2 -0.246 3.691 3.960 -0.038 0.000 0.252 253 G HA3 -0.246 3.691 3.960 -0.038 0.000 0.252 253 G C 0.438 175.234 174.900 -0.173 0.000 1.024 253 G CA -0.027 45.014 45.100 -0.097 0.000 0.755 253 G HN 0.476 nan 8.290 nan 0.000 0.507 254 R N -0.911 119.416 120.500 -0.290 0.000 2.629 254 R HA 0.307 4.624 4.340 -0.038 0.000 0.408 254 R C 1.823 177.877 176.300 -0.411 0.000 1.057 254 R CA -0.278 55.423 56.100 -0.665 0.000 1.119 254 R CB -0.281 29.407 30.300 -1.020 0.000 1.403 254 R HN 0.382 nan 8.270 nan 0.000 0.576 255 L N 2.208 123.364 121.223 -0.110 0.000 2.127 255 L HA -0.180 4.137 4.340 -0.038 0.000 0.211 255 L C 2.309 179.210 176.870 0.051 0.000 1.089 255 L CA 1.939 56.768 54.840 -0.018 0.000 0.757 255 L CB -0.404 41.667 42.059 0.020 0.000 0.899 255 L HN 0.351 nan 8.230 nan 0.000 0.434 256 H N -3.776 115.293 119.070 -0.002 0.000 2.561 256 H HA -0.183 4.353 4.556 -0.035 0.000 0.278 256 H C 1.272 176.768 175.328 0.280 0.000 1.014 256 H CA 0.821 56.933 56.048 0.107 0.000 1.211 256 H CB -0.943 28.881 29.762 0.103 0.000 1.365 256 H HN 0.419 nan 8.280 nan 0.000 0.594 257 W N 1.797 122.890 121.300 -0.345 0.000 2.937 257 W HA 0.169 4.826 4.660 -0.004 0.000 0.245 257 W C 0.570 177.033 176.519 -0.093 0.000 1.306 257 W CA -0.485 56.722 57.345 -0.231 0.000 1.470 257 W CB -0.350 28.976 29.460 -0.223 0.000 1.132 257 W HN 0.223 nan 8.180 nan 0.000 0.675 258 I N -2.496 118.157 120.570 0.139 0.000 2.707 258 I HA 0.319 4.466 4.170 -0.038 0.000 0.309 258 I C 0.070 176.226 176.117 0.065 0.000 1.001 258 I CA -1.130 60.211 61.300 0.069 0.000 1.129 258 I CB 0.876 38.895 38.000 0.031 0.000 1.308 258 I HN -0.351 nan 8.210 nan 0.000 0.466 259 D N 2.662 123.084 120.400 0.037 0.000 2.374 259 D HA 0.161 4.778 4.640 -0.038 0.000 0.240 259 D C 0.914 177.240 176.300 0.044 0.000 1.229 259 D CA 0.037 54.061 54.000 0.040 0.000 0.895 259 D CB 0.742 41.555 40.800 0.023 0.000 1.046 259 D HN 0.551 nan 8.370 nan 0.000 0.498 260 R N 2.084 122.619 120.500 0.058 0.000 2.081 260 R HA -0.104 4.213 4.340 -0.038 0.000 0.235 260 R C 1.810 178.145 176.300 0.059 0.000 1.131 260 R CA 1.082 57.217 56.100 0.058 0.000 0.960 260 R CB 0.132 30.471 30.300 0.064 0.000 0.856 260 R HN 0.421 nan 8.270 nan 0.000 0.436 261 E N 0.710 120.944 120.200 0.056 0.000 2.072 261 E HA -0.145 4.182 4.350 -0.038 0.000 0.191 261 E C 1.750 178.388 176.600 0.063 0.000 0.985 261 E CA 1.171 57.605 56.400 0.056 0.000 0.801 261 E CB -0.050 29.679 29.700 0.048 0.000 0.750 261 E HN 0.347 nan 8.360 nan 0.000 0.452 262 K N 0.418 120.852 120.400 0.057 0.000 2.097 262 K HA -0.114 4.183 4.320 -0.038 0.000 0.206 262 K C 2.179 178.836 176.600 0.096 0.000 1.049 262 K CA 0.675 57.001 56.287 0.065 0.000 0.933 262 K CB -0.181 32.342 32.500 0.038 0.000 0.717 262 K HN -0.001 nan 8.250 nan 0.000 0.442 263 L N 1.631 122.900 121.223 0.076 0.000 2.056 263 L HA -0.111 4.206 4.340 -0.038 0.000 0.207 263 L C 2.361 179.327 176.870 0.161 0.000 1.078 263 L CA 1.545 56.446 54.840 0.100 0.000 0.749 263 L CB -0.446 41.642 42.059 0.049 0.000 0.901 263 L HN 0.036 nan 8.230 nan 0.000 0.433 264 R N -0.947 119.623 120.500 0.117 0.000 2.091 264 R HA -0.150 4.167 4.340 -0.038 0.000 0.238 264 R C 2.132 178.510 176.300 0.130 0.000 1.136 264 R CA 1.798 57.967 56.100 0.114 0.000 0.959 264 R CB -0.278 30.073 30.300 0.085 0.000 0.856 264 R HN 0.446 nan 8.270 nan 0.000 0.437 265 S N 0.314 116.088 115.700 0.123 0.000 2.382 265 S HA -0.144 4.303 4.470 -0.038 0.000 0.228 265 S C 1.389 176.068 174.600 0.130 0.000 1.027 265 S CA 1.282 59.546 58.200 0.107 0.000 0.991 265 S CB -0.365 62.890 63.200 0.091 0.000 0.823 265 S HN 0.417 nan 8.310 nan 0.000 0.469 266 F N 2.149 122.124 119.950 0.043 0.000 2.113 266 F HA -0.032 4.475 4.527 -0.034 0.000 0.297 266 F C 1.836 177.680 175.800 0.074 0.000 1.103 266 F CA 1.171 59.199 58.000 0.045 0.000 1.248 266 F CB -0.296 38.724 39.000 0.035 0.000 0.999 266 F HN 0.092 nan 8.300 nan 0.000 0.475 267 I N 0.211 120.924 120.570 0.239 0.000 2.179 267 I HA -0.334 3.813 4.170 -0.038 0.000 0.242 267 I C 2.349 178.585 176.117 0.199 0.000 1.088 267 I CA 1.349 62.763 61.300 0.190 0.000 1.357 267 I CB -0.610 37.497 38.000 0.178 0.000 1.051 267 I HN 0.187 nan 8.210 nan 0.000 0.409 268 L N 0.494 121.808 121.223 0.152 0.000 2.131 268 L HA -0.182 4.135 4.340 -0.038 0.000 0.210 268 L C 2.689 179.542 176.870 -0.028 0.000 1.092 268 L CA 1.095 55.999 54.840 0.107 0.000 0.759 268 L CB -0.649 41.457 42.059 0.077 0.000 0.903 268 L HN 0.257 nan 8.230 nan 0.000 0.435 269 A N -1.435 121.334 122.820 -0.085 0.000 2.119 269 A HA -0.150 4.147 4.320 -0.038 0.000 0.217 269 A C 2.152 179.608 177.584 -0.215 0.000 1.153 269 A CA 1.073 53.015 52.037 -0.158 0.000 0.692 269 A CB -0.787 18.102 19.000 -0.186 0.000 0.799 269 A HN 0.547 nan 8.150 nan 0.000 0.458 270 C N 0.015 119.192 119.300 -0.205 0.000 2.618 270 C HA 0.131 4.568 4.460 -0.038 0.000 0.264 270 C C 1.103 175.976 174.990 -0.195 0.000 1.334 270 C CA -0.515 58.406 59.018 -0.162 0.000 1.731 270 C CB -1.518 26.190 27.740 -0.053 0.000 1.852 270 C HN 0.593 nan 8.230 nan 0.000 0.566 271 Q N 1.547 121.124 119.800 -0.371 0.000 2.373 271 Q HA 0.120 4.437 4.340 -0.038 0.000 0.255 271 Q C -0.207 175.613 176.000 -0.301 0.000 0.980 271 Q CA 0.403 55.865 55.803 -0.568 0.000 0.882 271 Q CB 0.509 28.925 28.738 -0.537 0.000 1.249 271 Q HN 0.308 nan 8.270 nan 0.000 0.438 272 D N 1.790 122.028 120.400 -0.270 0.000 2.359 272 D HA 0.034 4.651 4.640 -0.038 0.000 0.230 272 D C 0.084 176.270 176.300 -0.190 0.000 1.118 272 D CA 0.019 53.903 54.000 -0.195 0.000 0.844 272 D CB 0.913 41.605 40.800 -0.180 0.000 1.059 272 D HN 0.531 nan 8.370 nan 0.000 0.493 273 E N 2.217 122.323 120.200 -0.157 0.000 2.204 273 E HA -0.190 4.137 4.350 -0.038 0.000 0.195 273 E C 1.625 178.152 176.600 -0.121 0.000 0.990 273 E CA 1.290 57.603 56.400 -0.145 0.000 0.821 273 E CB 0.439 30.074 29.700 -0.110 0.000 0.750 273 E HN 0.724 nan 8.360 nan 0.000 0.477 274 E N 0.640 120.780 120.200 -0.099 0.000 2.045 274 E HA -0.099 4.228 4.350 -0.038 0.000 0.190 274 E C 2.006 178.567 176.600 -0.064 0.000 0.968 274 E CA 1.373 57.731 56.400 -0.070 0.000 0.813 274 E CB -0.983 28.687 29.700 -0.050 0.000 0.780 274 E HN 0.340 nan 8.360 nan 0.000 0.455 275 T N -3.538 110.972 114.554 -0.073 0.000 3.054 275 T HA 0.418 4.745 4.350 -0.038 0.000 0.259 275 T C 1.490 176.149 174.700 -0.068 0.000 1.092 275 T CA 1.255 63.330 62.100 -0.041 0.000 1.121 275 T CB -0.199 68.648 68.868 -0.035 0.000 0.912 275 T HN 1.657 nan 8.240 nan 0.000 0.489 276 G N 0.186 108.888 108.800 -0.163 0.000 2.828 276 G HA2 0.377 4.314 3.960 -0.038 0.000 0.463 276 G HA3 0.377 4.314 3.960 -0.038 0.000 0.463 276 G C 0.222 174.917 174.900 -0.342 0.000 1.394 276 G CA -0.357 44.627 45.100 -0.192 0.000 0.862 276 G HN 2.058 nan 8.290 nan 0.000 0.540 277 G N -2.199 106.557 108.800 -0.073 0.000 2.730 277 G HA2 0.361 4.298 3.960 -0.038 0.000 0.686 277 G HA3 0.361 4.298 3.960 -0.038 0.000 0.686 277 G C -0.464 174.283 174.900 -0.255 0.000 1.343 277 G CA 0.180 45.079 45.100 -0.334 0.000 0.826 277 G HN 1.737 nan 8.290 nan 0.000 0.582 278 F N 0.591 120.414 119.950 -0.212 0.000 2.458 278 F HA 0.797 5.301 4.527 -0.039 0.000 0.330 278 F C 0.973 176.717 175.800 -0.094 0.000 1.082 278 F CA 0.194 58.105 58.000 -0.150 0.000 0.995 278 F CB 2.025 40.929 39.000 -0.159 0.000 1.170 278 F HN 0.919 nan 8.300 nan 0.000 0.478 279 A N 0.941 123.792 122.820 0.051 0.000 2.261 279 A HA 0.430 4.727 4.320 -0.038 0.000 0.323 279 A C 0.689 178.167 177.584 -0.176 0.000 1.107 279 A CA -0.364 51.635 52.037 -0.064 0.000 0.883 279 A CB 0.362 19.312 19.000 -0.084 0.000 1.251 279 A HN 0.762 nan 8.150 nan 0.000 0.502 280 D N -0.209 119.911 120.400 -0.466 0.000 2.144 280 D HA -0.108 4.509 4.640 -0.038 0.000 0.199 280 D C 0.611 176.888 176.300 -0.039 0.000 0.984 280 D CA 1.433 55.192 54.000 -0.402 0.000 0.834 280 D CB -0.123 40.447 40.800 -0.385 0.000 0.955 280 D HN 0.659 nan 8.370 nan 0.000 0.465 281 R N -1.187 119.278 120.500 -0.058 0.000 2.774 281 R HA 0.590 4.907 4.340 -0.038 0.000 0.272 281 R C -3.212 173.018 176.300 -0.118 0.000 1.000 281 R CA -2.136 53.935 56.100 -0.048 0.000 0.906 281 R CB 0.426 30.769 30.300 0.071 0.000 1.227 281 R HN -0.260 nan 8.270 nan 0.000 0.468 282 P HA 0.001 nan 4.420 nan 0.000 0.262 282 P C 0.629 177.873 177.300 -0.094 0.000 1.182 282 P CA 1.760 64.759 63.100 -0.168 0.000 0.761 282 P CB 0.574 32.164 31.700 -0.184 0.000 0.795 283 G N 1.779 110.526 108.800 -0.088 0.000 2.253 283 G HA2 -0.209 3.728 3.960 -0.038 0.000 0.251 283 G HA3 -0.209 3.728 3.960 -0.038 0.000 0.251 283 G C 0.222 175.094 174.900 -0.046 0.000 0.998 283 G CA -0.041 45.023 45.100 -0.060 0.000 0.621 283 G HN 0.497 nan 8.290 nan 0.000 0.524 284 D N -0.005 120.366 120.400 -0.049 0.000 2.411 284 D HA 0.546 5.163 4.640 -0.038 0.000 0.251 284 D C 0.914 177.196 176.300 -0.030 0.000 1.201 284 D CA -0.381 53.600 54.000 -0.030 0.000 0.996 284 D CB 0.436 41.217 40.800 -0.032 0.000 1.101 284 D HN 0.262 nan 8.370 nan 0.000 0.504 285 M N 1.617 121.217 119.600 -0.000 0.000 2.219 285 M HA 0.175 4.632 4.480 -0.038 0.000 0.353 285 M C -0.552 175.761 176.300 0.022 0.000 1.304 285 M CA -0.476 54.837 55.300 0.022 0.000 1.115 285 M CB 0.396 33.036 32.600 0.067 0.000 1.664 285 M HN 0.156 nan 8.290 nan 0.000 0.459 286 V N 2.942 122.853 119.914 -0.004 0.000 3.133 286 V HA 0.801 4.898 4.120 -0.038 0.000 0.305 286 V C -0.578 175.593 176.094 0.128 0.000 1.084 286 V CA -0.312 61.978 62.300 -0.016 0.000 1.089 286 V CB 1.078 32.757 31.823 -0.240 0.000 1.073 286 V HN 1.041 nan 8.190 nan 0.000 0.477 287 D N -0.167 120.353 120.400 0.200 0.000 2.648 287 D HA 0.472 5.089 4.640 -0.038 0.000 0.244 287 D C -2.747 173.693 176.300 0.234 0.000 1.244 287 D CA -1.482 52.695 54.000 0.295 0.000 0.772 287 D CB 1.400 42.385 40.800 0.307 0.000 1.379 287 D HN 0.235 nan 8.370 nan 0.000 0.428 288 P HA -0.027 nan 4.420 nan 0.000 0.218 288 P C 1.067 178.295 177.300 -0.119 0.000 1.149 288 P CA 0.627 63.710 63.100 -0.028 0.000 0.817 288 P CB -0.009 31.536 31.700 -0.258 0.000 0.785 289 F N 0.220 119.960 119.950 -0.350 0.000 2.069 289 F HA -0.255 4.248 4.527 -0.039 0.000 0.298 289 F C 2.040 177.438 175.800 -0.669 0.000 1.113 289 F CA 1.889 59.352 58.000 -0.894 0.000 1.214 289 F CB -0.669 37.705 39.000 -1.044 0.000 0.978 289 F HN 0.009 nan 8.300 nan 0.000 0.474 290 H N -1.236 117.757 119.070 -0.128 0.000 2.502 290 H HA -0.027 4.505 4.556 -0.039 0.000 0.283 290 H C 2.105 177.263 175.328 -0.285 0.000 1.015 290 H CA 1.473 57.424 56.048 -0.161 0.000 1.298 290 H CB -0.378 29.424 29.762 0.067 0.000 1.411 290 H HN 0.226 nan 8.280 nan 0.000 0.556 291 T N 1.040 115.516 114.554 -0.130 0.000 2.737 291 T HA -0.138 4.189 4.350 -0.038 0.000 0.265 291 T C 2.030 176.425 174.700 -0.507 0.000 1.038 291 T CA 1.120 63.124 62.100 -0.160 0.000 1.144 291 T CB -0.335 68.567 68.868 0.057 0.000 0.866 291 T HN 0.144 nan 8.240 nan 0.000 0.434 292 L N 0.790 121.621 121.223 -0.653 0.000 1.989 292 L HA -0.045 4.272 4.340 -0.038 0.000 0.211 292 L C 1.943 178.158 176.870 -1.092 0.000 1.071 292 L CA 1.922 56.201 54.840 -0.934 0.000 0.749 292 L CB -1.019 40.283 42.059 -1.261 0.000 0.890 292 L HN 0.158 nan 8.230 nan 0.000 0.431 293 F N 0.115 119.532 119.950 -0.888 0.000 2.259 293 F HA 0.086 4.590 4.527 -0.037 0.000 0.298 293 F C 2.480 177.882 175.800 -0.662 0.000 1.088 293 F CA 0.890 58.347 58.000 -0.904 0.000 1.358 293 F CB -1.596 36.749 39.000 -1.092 0.000 1.040 293 F HN 0.186 nan 8.300 nan 0.000 0.505 294 G N 0.647 109.066 108.800 -0.634 0.000 2.421 294 G HA2 -0.195 3.742 3.960 -0.038 0.000 0.216 294 G HA3 -0.195 3.742 3.960 -0.038 0.000 0.216 294 G C 1.767 176.159 174.900 -0.848 0.000 1.171 294 G CA 0.773 45.321 45.100 -0.921 0.000 0.775 294 G HN 0.203 nan 8.290 nan 0.000 0.543 295 I N 1.664 121.723 120.570 -0.853 0.000 2.252 295 I HA -0.097 4.050 4.170 -0.038 0.000 0.245 295 I C 3.255 179.178 176.117 -0.323 0.000 1.102 295 I CA 1.241 62.251 61.300 -0.484 0.000 1.385 295 I CB -1.080 36.692 38.000 -0.380 0.000 1.064 295 I HN 0.267 nan 8.210 nan 0.000 0.414 296 A N 1.016 123.587 122.820 -0.414 0.000 1.902 296 A HA -0.101 4.196 4.320 -0.038 0.000 0.217 296 A C 2.498 180.095 177.584 0.022 0.000 1.181 296 A CA 1.813 53.650 52.037 -0.334 0.000 0.623 296 A CB -1.315 17.156 19.000 -0.882 0.000 0.818 296 A HN 0.418 nan 8.150 nan 0.000 0.443 297 G N -0.026 108.800 108.800 0.042 0.000 2.446 297 G HA2 -0.216 3.721 3.960 -0.038 0.000 0.217 297 G HA3 -0.216 3.721 3.960 -0.038 0.000 0.217 297 G C 1.554 176.488 174.900 0.057 0.000 1.168 297 G CA 1.116 46.291 45.100 0.124 0.000 0.771 297 G HN 0.439 nan 8.290 nan 0.000 0.551 298 L N 0.532 121.746 121.223 -0.016 0.000 2.083 298 L HA -0.100 4.217 4.340 -0.038 0.000 0.209 298 L C 3.114 180.002 176.870 0.031 0.000 1.083 298 L CA 1.287 56.133 54.840 0.010 0.000 0.752 298 L CB -0.435 41.621 42.059 -0.005 0.000 0.899 298 L HN 0.362 nan 8.230 nan 0.000 0.433 299 S N 0.147 115.861 115.700 0.024 0.000 2.356 299 S HA -0.147 4.300 4.470 -0.038 0.000 0.223 299 S C 2.020 176.668 174.600 0.079 0.000 1.032 299 S CA 1.114 59.341 58.200 0.045 0.000 1.005 299 S CB -0.195 63.025 63.200 0.032 0.000 0.867 299 S HN 0.302 nan 8.310 nan 0.000 0.449 300 L N 0.942 122.238 121.223 0.122 0.000 2.079 300 L HA -0.074 4.243 4.340 -0.038 0.000 0.210 300 L C 2.056 178.967 176.870 0.069 0.000 1.081 300 L CA 1.073 55.979 54.840 0.110 0.000 0.752 300 L CB -0.437 41.691 42.059 0.115 0.000 0.896 300 L HN 0.373 nan 8.230 nan 0.000 0.433 301 L N -0.444 120.817 121.223 0.063 0.000 2.610 301 L HA 0.045 4.362 4.340 -0.038 0.000 0.232 301 L C 1.179 178.080 176.870 0.052 0.000 1.149 301 L CA 0.571 55.444 54.840 0.055 0.000 0.872 301 L CB -0.489 41.603 42.059 0.055 0.000 0.992 301 L HN 0.502 nan 8.230 nan 0.000 0.447 302 G N 0.749 109.580 108.800 0.052 0.000 2.207 302 G HA2 -0.245 3.692 3.960 -0.038 0.000 0.216 302 G HA3 -0.245 3.692 3.960 -0.038 0.000 0.216 302 G C -0.080 174.846 174.900 0.043 0.000 1.053 302 G CA -0.314 44.814 45.100 0.046 0.000 0.764 302 G HN 0.312 nan 8.290 nan 0.000 0.495 303 E N 0.398 120.624 120.200 0.043 0.000 2.217 303 E HA 0.567 4.894 4.350 -0.038 0.000 0.279 303 E C 1.505 178.127 176.600 0.037 0.000 1.068 303 E CA 1.098 57.523 56.400 0.042 0.000 0.882 303 E CB 0.370 30.096 29.700 0.043 0.000 1.039 303 E HN 0.664 nan 8.360 nan 0.000 0.418 304 E N 3.828 124.049 120.200 0.036 0.000 2.153 304 E HA -0.259 4.068 4.350 -0.038 0.000 0.194 304 E C 1.455 178.074 176.600 0.032 0.000 0.988 304 E CA 1.847 58.267 56.400 0.032 0.000 0.811 304 E CB -0.640 29.078 29.700 0.030 0.000 0.746 304 E HN 0.774 nan 8.360 nan 0.000 0.466 305 Q N -1.016 118.805 119.800 0.035 0.000 2.488 305 Q HA 0.216 4.533 4.340 -0.038 0.000 0.211 305 Q C 0.233 176.252 176.000 0.033 0.000 0.967 305 Q CA 0.209 56.033 55.803 0.036 0.000 0.926 305 Q CB 0.074 28.838 28.738 0.043 0.000 0.992 305 Q HN 0.568 nan 8.270 nan 0.000 0.506 306 I N 0.857 121.443 120.570 0.028 0.000 2.441 306 I HA 0.205 4.352 4.170 -0.038 0.000 0.295 306 I C -0.182 175.944 176.117 0.015 0.000 0.994 306 I CA -0.946 60.363 61.300 0.015 0.000 1.144 306 I CB 1.717 39.719 38.000 0.002 0.000 1.314 306 I HN -0.151 nan 8.210 nan 0.000 0.445 307 K N 5.345 125.749 120.400 0.008 0.000 2.414 307 K HA 0.178 4.475 4.320 -0.038 0.000 0.272 307 K C -2.351 174.263 176.600 0.023 0.000 0.993 307 K CA -1.302 54.994 56.287 0.015 0.000 0.964 307 K CB -0.080 32.426 32.500 0.009 0.000 0.925 307 K HN 0.228 nan 8.250 nan 0.000 0.487 308 P HA -0.071 nan 4.420 nan 0.000 0.265 308 P C -0.761 176.582 177.300 0.071 0.000 1.193 308 P CA -0.023 63.111 63.100 0.058 0.000 0.765 308 P CB 0.592 32.327 31.700 0.058 0.000 0.823 309 V N 3.087 123.064 119.914 0.106 0.000 2.581 309 V HA 0.388 4.485 4.120 -0.038 0.000 0.303 309 V C -0.008 176.230 176.094 0.240 0.000 1.041 309 V CA -0.632 61.754 62.300 0.143 0.000 0.907 309 V CB 1.878 33.771 31.823 0.117 0.000 0.994 309 V HN 0.579 nan 8.190 nan 0.000 0.442 310 S N 7.875 123.743 115.700 0.280 0.000 2.510 310 S HA 0.356 4.803 4.470 -0.038 0.000 0.279 310 S C -1.217 173.675 174.600 0.487 0.000 1.284 310 S CA -0.734 57.674 58.200 0.347 0.000 1.059 310 S CB 1.217 64.659 63.200 0.404 0.000 0.901 310 S HN 0.777 nan 8.310 nan 0.000 0.491 311 P HA -0.036 nan 4.420 nan 0.000 0.223 311 P C 1.339 178.837 177.300 0.330 0.000 1.151 311 P CA 0.570 63.819 63.100 0.248 0.000 0.787 311 P CB 0.043 31.760 31.700 0.028 0.000 0.788 312 V N -1.265 118.809 119.914 0.267 0.000 2.331 312 V HA -0.076 4.021 4.120 -0.038 0.000 0.242 312 V C 2.156 178.367 176.094 0.196 0.000 1.034 312 V CA 1.665 64.010 62.300 0.076 0.000 1.027 312 V CB -1.190 30.538 31.823 -0.157 0.000 0.667 312 V HN -0.064 nan 8.190 nan 0.000 0.457 313 F N -1.281 118.952 119.950 0.471 0.000 2.731 313 F HA 0.303 4.808 4.527 -0.037 0.000 0.298 313 F C 1.401 177.498 175.800 0.494 0.000 1.106 313 F CA 0.202 58.476 58.000 0.457 0.000 1.329 313 F CB -0.109 39.049 39.000 0.263 0.000 1.100 313 F HN 0.162 nan 8.300 nan 0.000 0.592 314 C N 2.444 122.144 119.300 0.668 0.000 3.727 314 C HA -0.227 4.210 4.460 -0.038 0.000 0.293 314 C C -0.105 175.039 174.990 0.258 0.000 1.339 314 C CA 0.054 59.288 59.018 0.360 0.000 2.150 314 C CB -2.372 25.506 27.740 0.229 0.000 1.383 314 C HN 0.436 nan 8.230 nan 0.000 0.614 315 M N 1.428 121.182 119.600 0.258 0.000 2.575 315 M HA 0.484 4.941 4.480 -0.038 0.000 0.284 315 M C -2.475 173.889 176.300 0.106 0.000 1.253 315 M CA -1.757 53.641 55.300 0.163 0.000 0.861 315 M CB 2.004 34.724 32.600 0.199 0.000 1.733 315 M HN -0.096 nan 8.290 nan 0.000 0.462 316 P HA -0.020 nan 4.420 nan 0.000 0.264 316 P C 0.031 177.370 177.300 0.064 0.000 1.193 316 P CA 0.237 63.361 63.100 0.040 0.000 0.763 316 P CB 0.451 32.157 31.700 0.010 0.000 0.810 317 E N 3.256 123.503 120.200 0.079 0.000 2.130 317 E HA -0.248 4.079 4.350 -0.038 0.000 0.196 317 E C 1.567 178.195 176.600 0.047 0.000 0.998 317 E CA 1.604 58.052 56.400 0.079 0.000 0.806 317 E CB -0.126 29.623 29.700 0.083 0.000 0.738 317 E HN 0.699 nan 8.360 nan 0.000 0.459 318 E N 0.570 120.791 120.200 0.036 0.000 2.204 318 E HA -0.117 4.210 4.350 -0.038 0.000 0.195 318 E C 2.099 178.708 176.600 0.015 0.000 0.990 318 E CA 1.145 57.559 56.400 0.025 0.000 0.821 318 E CB -0.269 29.445 29.700 0.024 0.000 0.750 318 E HN 0.016 nan 8.360 nan 0.000 0.477 319 V N 1.548 121.468 119.914 0.011 0.000 2.358 319 V HA -0.214 3.883 4.120 -0.038 0.000 0.246 319 V C 2.413 178.489 176.094 -0.029 0.000 1.047 319 V CA 1.455 63.752 62.300 -0.006 0.000 1.035 319 V CB -0.432 31.385 31.823 -0.010 0.000 0.658 319 V HN 0.283 nan 8.190 nan 0.000 0.452 320 L N -0.087 121.117 121.223 -0.032 0.000 2.141 320 L HA -0.186 4.131 4.340 -0.038 0.000 0.209 320 L C 3.104 179.952 176.870 -0.037 0.000 1.094 320 L CA 1.709 56.505 54.840 -0.074 0.000 0.763 320 L CB -1.055 40.972 42.059 -0.053 0.000 0.908 320 L HN 0.501 nan 8.230 nan 0.000 0.437 321 Q N 0.310 120.108 119.800 -0.003 0.000 2.096 321 Q HA -0.260 4.057 4.340 -0.038 0.000 0.204 321 Q C 2.333 178.331 176.000 -0.004 0.000 0.982 321 Q CA 1.858 57.664 55.803 0.005 0.000 0.850 321 Q CB -0.863 27.884 28.738 0.016 0.000 0.901 321 Q HN 0.329 nan 8.270 nan 0.000 0.422 322 R N 0.325 120.821 120.500 -0.006 0.000 2.083 322 R HA -0.109 4.208 4.340 -0.038 0.000 0.237 322 R C 2.258 178.550 176.300 -0.013 0.000 1.137 322 R CA 2.092 58.190 56.100 -0.004 0.000 0.951 322 R CB -0.665 29.635 30.300 0.001 0.000 0.851 322 R HN 0.718 nan 8.270 nan 0.000 0.434 323 V N -1.543 118.351 119.914 -0.032 0.000 3.623 323 V HA 0.114 4.211 4.120 -0.038 0.000 0.271 323 V C 0.670 176.738 176.094 -0.043 0.000 1.248 323 V CA 0.682 62.956 62.300 -0.043 0.000 1.156 323 V CB -0.959 30.820 31.823 -0.075 0.000 0.870 323 V HN 0.501 nan 8.190 nan 0.000 0.453 324 N N -0.129 118.552 118.700 -0.032 0.000 2.738 324 N HA -0.191 4.526 4.740 -0.038 0.000 0.249 324 N C -0.270 175.226 175.510 -0.023 0.000 1.047 324 N CA 0.734 53.773 53.050 -0.018 0.000 0.707 324 N CB -0.598 37.884 38.487 -0.008 0.000 0.937 324 N HN 0.609 nan 8.380 nan 0.000 0.545 325 V N 1.604 121.490 119.914 -0.047 0.000 2.320 325 V HA 0.328 4.425 4.120 -0.038 0.000 0.268 325 V C -0.664 175.442 176.094 0.021 0.000 1.021 325 V CA -0.199 62.075 62.300 -0.044 0.000 0.813 325 V CB 1.171 32.894 31.823 -0.167 0.000 1.054 325 V HN 0.211 nan 8.190 nan 0.000 0.444 326 Q N 6.309 126.155 119.800 0.077 0.000 2.771 326 Q HA 0.413 4.730 4.340 -0.038 0.000 0.247 326 Q C -2.564 173.509 176.000 0.122 0.000 0.986 326 Q CA -1.645 54.230 55.803 0.120 0.000 0.713 326 Q CB 1.772 30.557 28.738 0.078 0.000 1.241 326 Q HN 0.577 nan 8.270 nan 0.000 0.488 327 P HA -0.085 nan 4.420 nan 0.000 0.262 327 P C -0.512 176.833 177.300 0.075 0.000 1.182 327 P CA 0.269 63.432 63.100 0.106 0.000 0.761 327 P CB 0.602 32.362 31.700 0.100 0.000 0.795 328 E N 1.803 122.034 120.200 0.052 0.000 2.376 328 E HA 0.141 4.468 4.350 -0.038 0.000 0.266 328 E C 0.051 176.672 176.600 0.034 0.000 1.009 328 E CA -0.118 56.307 56.400 0.041 0.000 0.902 328 E CB 0.342 30.063 29.700 0.035 0.000 0.972 328 E HN 0.356 nan 8.360 nan 0.000 0.439 329 L N 2.224 123.465 121.223 0.030 0.000 2.397 329 L HA 0.257 4.574 4.340 -0.038 0.000 0.266 329 L C 1.442 178.319 176.870 0.013 0.000 1.040 329 L CA -0.802 54.049 54.840 0.017 0.000 0.800 329 L CB 0.576 42.643 42.059 0.014 0.000 1.324 329 L HN 0.397 nan 8.230 nan 0.000 0.469 330 V N -0.504 119.411 119.914 0.002 0.000 2.270 330 V HA -0.099 3.998 4.120 -0.038 0.000 0.245 330 V C 0.691 176.782 176.094 -0.005 0.000 1.043 330 V CA 1.699 64.000 62.300 0.001 0.000 1.014 330 V CB -0.014 31.801 31.823 -0.013 0.000 0.645 330 V HN 1.008 nan 8.190 nan 0.000 0.447 331 S N 0.000 115.691 115.700 -0.016 0.000 2.498 331 S HA 0.000 4.447 4.470 -0.038 0.000 0.327 331 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 331 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 331 S HN 0.000 nan 8.310 nan 0.000 0.517