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 1e2p_1_B DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALGSR DDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGSXXXXPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKXXXXXX RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSGX XXXXXXXXPQ SNAGPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGE 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 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.380 176.300 0.134 0.000 1.140 46 M CA 0.000 55.343 55.300 0.072 0.000 0.988 46 M CB 0.000 32.643 32.600 0.072 0.000 1.302 47 P HA 0.491 nan 4.420 nan 0.000 0.274 47 P C -0.395 176.967 177.300 0.103 0.000 1.246 47 P CA -0.018 63.133 63.100 0.086 0.000 0.795 47 P CB 0.285 32.018 31.700 0.055 0.000 1.006 48 T N -1.329 113.256 114.554 0.051 0.000 2.952 48 T HA 0.653 5.004 4.350 0.000 0.000 0.286 48 T C -0.545 174.156 174.700 0.001 0.000 1.024 48 T CA -0.802 61.298 62.100 -0.001 0.000 1.029 48 T CB 1.177 69.996 68.868 -0.082 0.000 1.094 48 T HN 0.312 nan 8.240 nan 0.000 0.515 49 L N 1.122 122.343 121.223 -0.004 0.000 2.370 49 L HA 0.825 5.165 4.340 0.000 0.000 0.266 49 L C -1.716 175.161 176.870 0.011 0.000 1.002 49 L CA -1.176 53.672 54.840 0.013 0.000 0.818 49 L CB 1.988 44.073 42.059 0.044 0.000 1.325 49 L HN 0.801 nan 8.230 nan 0.000 0.418 50 L N 4.426 125.657 121.223 0.013 0.000 2.377 50 L HA 0.595 4.936 4.340 0.000 0.000 0.270 50 L C -0.988 175.905 176.870 0.038 0.000 0.991 50 L CA -0.161 54.690 54.840 0.019 0.000 0.851 50 L CB 0.955 43.008 42.059 -0.010 0.000 1.218 50 L HN 0.596 nan 8.230 nan 0.000 0.420 51 R N 4.249 124.801 120.500 0.085 0.000 2.346 51 R HA 0.752 5.092 4.340 0.000 0.000 0.311 51 R C -1.299 175.039 176.300 0.063 0.000 0.983 51 R CA -0.843 55.316 56.100 0.097 0.000 0.880 51 R CB 2.027 32.420 30.300 0.154 0.000 1.100 51 R HN 0.408 nan 8.270 nan 0.000 0.453 52 V N 4.411 124.333 119.914 0.014 0.000 2.482 52 V HA 0.269 4.389 4.120 0.000 0.000 0.295 52 V C -1.187 174.939 176.094 0.053 0.000 1.026 52 V CA -0.929 61.413 62.300 0.069 0.000 0.856 52 V CB 1.277 33.131 31.823 0.052 0.000 1.001 52 V HN 0.626 nan 8.190 nan 0.000 0.424 53 Y N 4.730 125.163 120.300 0.222 0.000 2.385 53 Y HA 0.508 5.058 4.550 -0.000 0.000 0.341 53 Y C 0.317 176.329 175.900 0.186 0.000 0.965 53 Y CA -0.962 57.261 58.100 0.206 0.000 1.180 53 Y CB 1.023 39.549 38.460 0.110 0.000 1.139 53 Y HN 0.381 nan 8.280 nan 0.000 0.502 54 I N 4.330 125.085 120.570 0.308 0.000 2.337 54 I HA 0.168 4.338 4.170 0.000 0.000 0.291 54 I C 0.148 176.402 176.117 0.228 0.000 1.046 54 I CA -0.011 61.435 61.300 0.245 0.000 1.324 54 I CB 0.396 38.523 38.000 0.211 0.000 1.409 54 I HN 0.696 nan 8.210 nan 0.000 0.494 55 D N 3.410 123.920 120.400 0.184 0.000 2.758 55 D HA 0.788 5.428 4.640 0.000 0.000 0.279 55 D C -0.175 176.080 176.300 -0.075 0.000 1.111 55 D CA 0.100 54.173 54.000 0.122 0.000 1.109 55 D CB 2.881 43.804 40.800 0.205 0.000 1.428 55 D HN 0.672 nan 8.370 nan 0.000 0.586 56 G N 0.128 108.659 108.800 -0.448 0.000 2.371 56 G HA2 0.029 3.989 3.960 0.000 0.000 0.663 56 G HA3 0.029 3.989 3.960 0.000 0.000 0.663 56 G C -2.992 171.357 174.900 -0.919 0.000 1.311 56 G CA -0.955 43.499 45.100 -1.075 0.000 0.985 56 G HN 0.365 nan 8.290 nan 0.000 0.566 57 P HA 0.196 nan 4.420 nan 0.000 0.268 57 P C 0.178 177.437 177.300 -0.068 0.000 1.208 57 P CA -0.053 62.918 63.100 -0.215 0.000 0.777 57 P CB 0.123 31.776 31.700 -0.077 0.000 0.875 58 H N 0.143 119.330 119.070 0.195 0.000 2.607 58 H HA 0.335 4.891 4.556 -0.001 0.000 0.367 58 H C 1.066 176.503 175.328 0.181 0.000 1.181 58 H CA -0.140 56.010 56.048 0.169 0.000 1.402 58 H CB -0.248 29.651 29.762 0.229 0.000 1.474 58 H HN 0.784 nan 8.280 nan 0.000 0.596 59 G N 1.528 110.421 108.800 0.155 0.000 2.132 59 G HA2 -0.249 3.711 3.960 0.000 0.000 0.228 59 G HA3 -0.249 3.711 3.960 0.000 0.000 0.228 59 G C 0.591 175.387 174.900 -0.174 0.000 1.000 59 G CA 0.425 45.572 45.100 0.078 0.000 0.693 59 G HN 0.612 nan 8.290 nan 0.000 0.515 60 M N -0.500 118.887 119.600 -0.355 0.000 2.367 60 M HA 0.374 4.854 4.480 0.000 0.000 0.256 60 M C 1.796 177.823 176.300 -0.454 0.000 1.091 60 M CA 1.136 56.084 55.300 -0.586 0.000 1.049 60 M CB 0.782 32.837 32.600 -0.908 0.000 1.406 60 M HN 1.182 nan 8.290 nan 0.000 0.498 61 G N 1.110 109.741 108.800 -0.281 0.000 2.148 61 G HA2 -0.180 3.780 3.960 0.000 0.000 0.157 61 G HA3 -0.180 3.780 3.960 0.000 0.000 0.157 61 G C 0.667 175.577 174.900 0.017 0.000 1.012 61 G CA 0.078 45.137 45.100 -0.068 0.000 0.677 61 G HN 0.348 nan 8.290 nan 0.000 0.506 62 K N -0.114 120.222 120.400 -0.107 0.000 2.001 62 K HA -0.127 4.193 4.320 0.000 0.000 0.214 62 K C 2.610 179.278 176.600 0.114 0.000 1.050 62 K CA 2.155 58.480 56.287 0.063 0.000 0.934 62 K CB -0.422 32.099 32.500 0.035 0.000 0.718 62 K HN 0.338 nan 8.250 nan 0.000 0.443 63 T N 0.803 115.421 114.554 0.106 0.000 2.622 63 T HA -0.163 4.187 4.350 0.000 0.000 0.266 63 T C 2.017 176.747 174.700 0.050 0.000 1.047 63 T CA 2.059 64.233 62.100 0.123 0.000 1.159 63 T CB -0.574 68.390 68.868 0.160 0.000 0.863 63 T HN 0.314 nan 8.240 nan 0.000 0.422 64 T N 1.988 116.574 114.554 0.054 0.000 2.635 64 T HA -0.169 4.181 4.350 0.000 0.000 0.267 64 T C 2.276 176.978 174.700 0.003 0.000 1.040 64 T CA 1.931 64.049 62.100 0.029 0.000 1.156 64 T CB -0.978 67.913 68.868 0.040 0.000 0.863 64 T HN 0.425 nan 8.240 nan 0.000 0.430 65 T N 1.958 116.539 114.554 0.046 0.000 2.635 65 T HA -0.166 4.184 4.350 0.000 0.000 0.267 65 T C 2.277 176.941 174.700 -0.060 0.000 1.040 65 T CA 1.902 64.016 62.100 0.023 0.000 1.156 65 T CB -0.937 67.999 68.868 0.114 0.000 0.863 65 T HN 0.452 nan 8.240 nan 0.000 0.430 66 T N 2.511 117.007 114.554 -0.097 0.000 2.635 66 T HA -0.164 4.186 4.350 0.000 0.000 0.267 66 T C 2.156 176.628 174.700 -0.380 0.000 1.040 66 T CA 1.253 63.190 62.100 -0.271 0.000 1.156 66 T CB -0.402 68.201 68.868 -0.442 0.000 0.863 66 T HN 0.453 nan 8.240 nan 0.000 0.430 67 Q N 0.503 120.084 119.800 -0.365 0.000 2.181 67 Q HA -0.022 4.318 4.340 0.000 0.000 0.205 67 Q C 2.500 178.414 176.000 -0.144 0.000 0.980 67 Q CA 1.019 56.665 55.803 -0.261 0.000 0.862 67 Q CB -0.492 28.175 28.738 -0.118 0.000 0.905 67 Q HN 0.516 nan 8.270 nan 0.000 0.429 68 L N 0.310 121.469 121.223 -0.106 0.000 2.093 68 L HA -0.169 4.171 4.340 0.000 0.000 0.208 68 L C 2.360 179.179 176.870 -0.085 0.000 1.085 68 L CA 0.484 55.279 54.840 -0.073 0.000 0.755 68 L CB -0.382 41.646 42.059 -0.052 0.000 0.904 68 L HN 0.271 nan 8.230 nan 0.000 0.435 69 L N -0.365 120.791 121.223 -0.111 0.000 2.072 69 L HA -0.125 4.215 4.340 0.000 0.000 0.205 69 L C 2.478 179.284 176.870 -0.107 0.000 1.079 69 L CA 1.634 56.410 54.840 -0.106 0.000 0.752 69 L CB -0.433 41.556 42.059 -0.118 0.000 0.906 69 L HN 0.044 nan 8.230 nan 0.000 0.436 70 V N 0.540 120.370 119.914 -0.140 0.000 2.407 70 V HA -0.218 3.903 4.120 0.000 0.000 0.248 70 V C 2.901 178.954 176.094 -0.067 0.000 1.055 70 V CA 1.361 63.596 62.300 -0.108 0.000 1.049 70 V CB -1.051 30.696 31.823 -0.127 0.000 0.662 70 V HN 0.546 nan 8.190 nan 0.000 0.455 71 A N -0.475 122.306 122.820 -0.064 0.000 2.070 71 A HA -0.103 4.217 4.320 0.000 0.000 0.220 71 A C 2.192 179.753 177.584 -0.038 0.000 1.159 71 A CA 1.417 53.429 52.037 -0.042 0.000 0.656 71 A CB -0.395 18.582 19.000 -0.038 0.000 0.800 71 A HN 0.523 nan 8.150 nan 0.000 0.453 72 L N -0.654 120.542 121.223 -0.046 0.000 2.072 72 L HA 0.024 4.364 4.340 0.000 0.000 0.205 72 L C 1.920 178.768 176.870 -0.037 0.000 1.079 72 L CA 0.396 55.211 54.840 -0.041 0.000 0.752 72 L CB -0.894 41.137 42.059 -0.046 0.000 0.906 72 L HN 0.477 nan 8.230 nan 0.000 0.436 73 G N -0.626 108.149 108.800 -0.040 0.000 2.634 73 G HA2 0.149 4.109 3.960 0.000 0.000 0.255 73 G HA3 0.149 4.109 3.960 0.000 0.000 0.255 73 G C 0.039 174.922 174.900 -0.029 0.000 1.205 73 G CA -0.234 44.844 45.100 -0.036 0.000 0.884 73 G HN 0.127 nan 8.290 nan 0.000 0.549 74 S N -0.794 114.891 115.700 -0.025 0.000 2.572 74 S HA 0.036 4.506 4.470 0.000 0.000 0.267 74 S C 2.013 176.601 174.600 -0.020 0.000 1.361 74 S CA -0.039 58.149 58.200 -0.020 0.000 1.009 74 S CB 0.475 63.664 63.200 -0.019 0.000 0.888 74 S HN 0.551 nan 8.310 nan 0.000 0.553 75 R N 1.387 121.878 120.500 -0.016 0.000 2.115 75 R HA -0.120 4.220 4.340 0.000 0.000 0.239 75 R C 1.077 177.367 176.300 -0.017 0.000 1.133 75 R CA 2.353 58.444 56.100 -0.014 0.000 0.935 75 R CB -0.525 29.768 30.300 -0.011 0.000 0.853 75 R HN 0.880 nan 8.270 nan 0.000 0.433 76 D N -0.903 119.486 120.400 -0.018 0.000 2.559 76 D HA 0.019 4.659 4.640 0.000 0.000 0.234 76 D C -0.334 175.952 176.300 -0.025 0.000 1.226 76 D CA -0.066 53.922 54.000 -0.021 0.000 0.830 76 D CB 0.318 41.107 40.800 -0.019 0.000 1.028 76 D HN 0.337 nan 8.370 nan 0.000 0.492 77 D N 0.047 120.431 120.400 -0.026 0.000 2.369 77 D HA 0.119 4.759 4.640 0.000 0.000 0.211 77 D C 0.377 176.656 176.300 -0.036 0.000 1.077 77 D CA -0.352 53.632 54.000 -0.028 0.000 0.842 77 D CB 0.595 41.380 40.800 -0.025 0.000 0.947 77 D HN 0.409 nan 8.370 nan 0.000 0.509 78 I N 0.447 120.992 120.570 -0.040 0.000 2.644 78 I HA 0.416 4.586 4.170 0.000 0.000 0.291 78 I C -1.846 174.242 176.117 -0.048 0.000 1.180 78 I CA -0.976 60.294 61.300 -0.050 0.000 1.040 78 I CB 2.040 40.009 38.000 -0.052 0.000 1.255 78 I HN -0.257 nan 8.210 nan 0.000 0.422 79 V N 6.510 126.384 119.914 -0.067 0.000 2.789 79 V HA 0.409 4.529 4.120 0.000 0.000 0.311 79 V C -1.314 174.749 176.094 -0.053 0.000 1.073 79 V CA -0.777 61.486 62.300 -0.061 0.000 0.921 79 V CB 1.862 33.626 31.823 -0.099 0.000 1.009 79 V HN 0.595 nan 8.190 nan 0.000 0.426 80 Y N 3.228 123.423 120.300 -0.175 0.000 2.331 80 Y HA 0.667 5.217 4.550 -0.001 0.000 0.338 80 Y C -0.379 175.383 175.900 -0.229 0.000 0.976 80 Y CA -1.490 56.495 58.100 -0.193 0.000 1.137 80 Y CB 1.766 40.165 38.460 -0.101 0.000 1.172 80 Y HN 0.389 nan 8.280 nan 0.000 0.478 81 V N 10.086 129.715 119.914 -0.475 0.000 2.304 81 V HA 0.295 4.416 4.120 0.000 0.000 0.262 81 V C -2.014 173.673 176.094 -0.679 0.000 1.061 81 V CA -1.576 60.315 62.300 -0.682 0.000 0.872 81 V CB 0.286 31.521 31.823 -0.980 0.000 1.077 81 V HN 0.660 nan 8.190 nan 0.000 0.480 82 P HA 0.151 nan 4.420 nan 0.000 0.277 82 P C -0.139 177.118 177.300 -0.071 0.000 1.271 82 P CA -0.590 62.113 63.100 -0.661 0.000 0.795 82 P CB 0.955 32.293 31.700 -0.603 0.000 1.101 83 E N 1.565 121.752 120.200 -0.022 0.000 2.417 83 E HA 0.002 4.352 4.350 0.000 0.000 0.261 83 E C -1.517 174.933 176.600 -0.249 0.000 1.000 83 E CA -1.499 54.893 56.400 -0.014 0.000 0.919 83 E CB 0.052 29.786 29.700 0.057 0.000 0.955 83 E HN 0.230 nan 8.360 nan 0.000 0.455 84 P HA -0.018 nan 4.420 nan 0.000 0.220 84 P C 0.462 177.188 177.300 -0.957 0.000 1.778 84 P CA -0.065 62.624 63.100 -0.686 0.000 0.912 84 P CB 0.094 31.364 31.700 -0.716 0.000 1.861 85 M N 1.436 120.645 119.600 -0.651 0.000 2.108 85 M HA -0.152 4.328 4.480 0.000 0.000 0.257 85 M C 1.559 177.770 176.300 -0.147 0.000 1.071 85 M CA 2.235 57.353 55.300 -0.304 0.000 1.093 85 M CB -1.578 30.982 32.600 -0.068 0.000 1.345 85 M HN -0.052 nan 8.290 nan 0.000 0.403 86 T N -0.964 113.490 114.554 -0.167 0.000 2.788 86 T HA -0.188 4.162 4.350 0.000 0.000 0.268 86 T C 1.543 176.185 174.700 -0.096 0.000 1.044 86 T CA 1.682 63.719 62.100 -0.106 0.000 1.139 86 T CB -0.621 68.180 68.868 -0.112 0.000 0.867 86 T HN 0.556 nan 8.240 nan 0.000 0.454 87 Y N 0.280 120.416 120.300 -0.274 0.000 2.200 87 Y HA -0.118 4.432 4.550 0.000 0.000 0.290 87 Y C 1.975 177.862 175.900 -0.021 0.000 1.137 87 Y CA 1.126 59.102 58.100 -0.207 0.000 1.163 87 Y CB -0.164 38.106 38.460 -0.316 0.000 0.988 87 Y HN 0.204 nan 8.280 nan 0.000 0.518 88 W N 0.459 121.792 121.300 0.055 0.000 2.436 88 W HA -0.023 4.636 4.660 -0.001 0.000 0.284 88 W C 2.248 178.729 176.519 -0.063 0.000 1.225 88 W CA 1.013 58.358 57.345 0.001 0.000 1.271 88 W CB -0.856 28.616 29.460 0.020 0.000 1.114 88 W HN 0.130 nan 8.180 nan 0.000 0.559 89 R N -0.979 119.610 120.500 0.148 0.000 2.140 89 R HA 0.058 4.399 4.340 0.000 0.000 0.213 89 R C 1.720 178.011 176.300 -0.014 0.000 1.059 89 R CA 0.984 57.121 56.100 0.063 0.000 1.000 89 R CB -0.100 30.232 30.300 0.053 0.000 0.910 89 R HN 0.034 nan 8.270 nan 0.000 0.455 90 V N -0.129 119.744 119.914 -0.068 0.000 3.449 90 V HA -0.005 4.116 4.120 0.000 0.000 0.208 90 V C 1.917 177.896 176.094 -0.192 0.000 1.269 90 V CA 0.125 62.362 62.300 -0.104 0.000 1.301 90 V CB -0.346 31.428 31.823 -0.081 0.000 1.306 90 V HN 0.045 nan 8.190 nan 0.000 0.531 91 L N 1.248 122.308 121.223 -0.272 0.000 1.990 91 L HA -0.108 4.232 4.340 0.000 0.000 0.213 91 L C 2.520 178.996 176.870 -0.657 0.000 1.072 91 L CA 2.352 56.958 54.840 -0.390 0.000 0.755 91 L CB -1.198 40.683 42.059 -0.295 0.000 0.889 91 L HN 0.544 nan 8.230 nan 0.000 0.432 92 G N -1.181 106.866 108.800 -1.255 0.000 2.464 92 G HA2 0.334 4.294 3.960 0.000 0.000 0.217 92 G HA3 0.334 4.294 3.960 0.000 0.000 0.217 92 G C 0.434 175.137 174.900 -0.329 0.000 1.138 92 G CA 0.728 45.223 45.100 -1.009 0.000 0.793 92 G HN 0.564 nan 8.290 nan 0.000 0.539 93 A N -1.464 121.209 122.820 -0.244 0.000 2.456 93 A HA 0.615 4.935 4.320 0.000 0.000 0.294 93 A C -0.758 176.780 177.584 -0.077 0.000 1.057 93 A CA 0.089 52.061 52.037 -0.107 0.000 0.623 93 A CB 0.021 18.991 19.000 -0.050 0.000 1.338 93 A HN 0.581 nan 8.150 nan 0.000 0.464 94 S N 0.974 116.649 115.700 -0.042 0.000 2.452 94 S HA 0.474 4.944 4.470 0.000 0.000 0.284 94 S C -0.220 174.377 174.600 -0.004 0.000 1.171 94 S CA 0.111 58.296 58.200 -0.025 0.000 1.064 94 S CB -0.166 63.022 63.200 -0.021 0.000 0.967 94 S HN 0.766 nan 8.310 nan 0.000 0.484 95 E N 3.176 123.382 120.200 0.010 0.000 2.197 95 E HA -0.162 4.188 4.350 0.000 0.000 0.184 95 E C 0.798 177.415 176.600 0.029 0.000 1.439 95 E CA 0.908 57.325 56.400 0.029 0.000 0.688 95 E CB -2.251 27.461 29.700 0.020 0.000 1.090 95 E HN 0.783 nan 8.360 nan 0.000 0.341 96 T N -0.141 114.434 114.554 0.035 0.000 2.788 96 T HA -0.112 4.238 4.350 0.000 0.000 0.268 96 T C 2.033 176.708 174.700 -0.042 0.000 1.044 96 T CA 1.354 63.447 62.100 -0.012 0.000 1.139 96 T CB 0.030 68.882 68.868 -0.028 0.000 0.867 96 T HN 0.384 nan 8.240 nan 0.000 0.454 97 I N 1.346 121.908 120.570 -0.013 0.000 2.202 97 I HA -0.125 4.045 4.170 0.000 0.000 0.242 97 I C 2.997 179.200 176.117 0.143 0.000 1.091 97 I CA 1.022 62.337 61.300 0.026 0.000 1.368 97 I CB -0.572 37.455 38.000 0.045 0.000 1.058 97 I HN 0.183 nan 8.210 nan 0.000 0.410 98 A N 1.232 124.106 122.820 0.090 0.000 1.908 98 A HA -0.295 4.025 4.320 0.000 0.000 0.218 98 A C 2.077 179.715 177.584 0.089 0.000 1.181 98 A CA 2.464 54.553 52.037 0.087 0.000 0.627 98 A CB -0.920 18.102 19.000 0.037 0.000 0.818 98 A HN 0.511 nan 8.150 nan 0.000 0.445 99 N N 0.231 118.960 118.700 0.048 0.000 2.120 99 N HA -0.118 4.622 4.740 0.000 0.000 0.188 99 N C 1.461 176.980 175.510 0.015 0.000 1.024 99 N CA 1.932 54.999 53.050 0.027 0.000 0.852 99 N CB -0.425 38.067 38.487 0.007 0.000 1.003 99 N HN 0.539 nan 8.380 nan 0.000 0.424 100 I N -0.659 119.901 120.570 -0.017 0.000 2.142 100 I HA -0.304 3.866 4.170 0.000 0.000 0.240 100 I C 1.496 177.536 176.117 -0.128 0.000 1.078 100 I CA 1.244 62.475 61.300 -0.114 0.000 1.343 100 I CB -0.412 37.447 38.000 -0.234 0.000 1.046 100 I HN 0.171 nan 8.210 nan 0.000 0.405 101 Y N 0.645 120.931 120.300 -0.023 0.000 2.352 101 Y HA -0.188 4.364 4.550 0.003 0.000 0.292 101 Y C 2.780 178.696 175.900 0.028 0.000 1.136 101 Y CA 1.391 59.490 58.100 -0.000 0.000 1.227 101 Y CB -0.775 37.672 38.460 -0.022 0.000 0.991 101 Y HN 0.136 nan 8.280 nan 0.000 0.545 102 T N -1.161 113.480 114.554 0.147 0.000 2.732 102 T HA -0.153 4.197 4.350 0.000 0.000 0.261 102 T C 1.949 176.719 174.700 0.117 0.000 1.040 102 T CA 1.927 64.097 62.100 0.117 0.000 1.145 102 T CB -0.576 68.336 68.868 0.074 0.000 0.866 102 T HN 0.322 nan 8.240 nan 0.000 0.427 103 T N 1.959 116.551 114.554 0.063 0.000 2.665 103 T HA -0.199 4.151 4.350 0.000 0.000 0.268 103 T C 2.102 176.823 174.700 0.036 0.000 1.035 103 T CA 1.663 63.785 62.100 0.037 0.000 1.151 103 T CB -0.403 68.469 68.868 0.006 0.000 0.862 103 T HN 0.270 nan 8.240 nan 0.000 0.438 104 Q N 0.531 120.346 119.800 0.026 0.000 2.061 104 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 104 Q C 2.091 178.129 176.000 0.063 0.000 0.984 104 Q CA 1.792 57.607 55.803 0.021 0.000 0.846 104 Q CB -0.586 28.146 28.738 -0.010 0.000 0.902 104 Q HN 0.725 nan 8.270 nan 0.000 0.421 105 H N -0.179 118.907 119.070 0.026 0.000 2.319 105 H HA -0.115 4.442 4.556 0.002 0.000 0.299 105 H C 1.819 177.158 175.328 0.017 0.000 1.092 105 H CA 1.729 57.795 56.048 0.031 0.000 1.302 105 H CB 0.281 30.071 29.762 0.047 0.000 1.373 105 H HN 0.165 nan 8.280 nan 0.000 0.497 106 R N 0.355 120.879 120.500 0.040 0.000 2.096 106 R HA -0.152 4.188 4.340 0.000 0.000 0.240 106 R C 2.623 178.886 176.300 -0.062 0.000 1.139 106 R CA 1.136 57.226 56.100 -0.016 0.000 0.952 106 R CB -1.048 29.273 30.300 0.036 0.000 0.854 106 R HN 0.332 nan 8.270 nan 0.000 0.436 107 L N 1.811 123.012 121.223 -0.037 0.000 2.046 107 L HA -0.158 4.182 4.340 0.000 0.000 0.208 107 L C 1.467 178.298 176.870 -0.065 0.000 1.077 107 L CA 1.938 56.755 54.840 -0.039 0.000 0.747 107 L CB -0.555 41.490 42.059 -0.023 0.000 0.896 107 L HN 0.030 nan 8.230 nan 0.000 0.432 108 D N -0.738 119.608 120.400 -0.090 0.000 2.117 108 D HA -0.170 4.470 4.640 0.000 0.000 0.197 108 D C 2.063 178.285 176.300 -0.130 0.000 0.987 108 D CA 1.046 54.984 54.000 -0.103 0.000 0.829 108 D CB -0.121 40.617 40.800 -0.102 0.000 0.961 108 D HN 0.431 nan 8.370 nan 0.000 0.460 109 Q N -0.502 119.180 119.800 -0.196 0.000 2.472 109 Q HA 0.122 4.462 4.340 0.000 0.000 0.208 109 Q C 1.239 177.184 176.000 -0.092 0.000 0.958 109 Q CA 0.733 56.438 55.803 -0.163 0.000 0.932 109 Q CB 0.334 28.936 28.738 -0.225 0.000 1.007 109 Q HN 0.382 nan 8.270 nan 0.000 0.508 110 G N 1.289 110.044 108.800 -0.075 0.000 2.147 110 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 110 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 110 G C 0.519 175.397 174.900 -0.035 0.000 1.005 110 G CA 0.532 45.605 45.100 -0.046 0.000 0.713 110 G HN 0.453 nan 8.290 nan 0.000 0.515 111 E N -0.626 119.550 120.200 -0.040 0.000 2.442 111 E HA 0.278 4.628 4.350 0.000 0.000 0.195 111 E C 1.451 178.045 176.600 -0.011 0.000 1.030 111 E CA 0.989 57.376 56.400 -0.022 0.000 0.869 111 E CB 0.253 29.942 29.700 -0.018 0.000 0.857 111 E HN 0.906 nan 8.360 nan 0.000 0.505 112 I N -3.072 117.490 120.570 -0.013 0.000 3.191 112 I HA 0.427 4.597 4.170 0.000 0.000 0.313 112 I C -0.238 175.874 176.117 -0.007 0.000 1.193 112 I CA -1.300 59.997 61.300 -0.005 0.000 0.968 112 I CB 2.058 40.058 38.000 0.001 0.000 1.262 112 I HN -0.236 nan 8.210 nan 0.000 0.456 113 S N 1.609 117.307 115.700 -0.002 0.000 2.730 113 S HA 0.702 5.172 4.470 0.000 0.000 0.284 113 S C 1.048 175.648 174.600 0.001 0.000 1.153 113 S CA -0.148 58.051 58.200 -0.002 0.000 0.995 113 S CB 1.622 64.823 63.200 0.002 0.000 1.058 113 S HN 1.027 nan 8.310 nan 0.000 0.552 114 A N 1.206 124.028 122.820 0.003 0.000 1.883 114 A HA 0.103 4.423 4.320 0.000 0.000 0.217 114 A C 2.195 179.789 177.584 0.017 0.000 1.186 114 A CA 1.923 53.965 52.037 0.008 0.000 0.624 114 A CB -1.934 17.072 19.000 0.010 0.000 0.822 114 A HN 1.176 nan 8.150 nan 0.000 0.444 115 G N 0.068 108.877 108.800 0.016 0.000 2.476 115 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 115 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 115 G C 1.109 176.020 174.900 0.018 0.000 1.164 115 G CA 1.355 46.466 45.100 0.019 0.000 0.768 115 G HN 0.505 nan 8.290 nan 0.000 0.560 116 D N 1.164 121.573 120.400 0.014 0.000 2.097 116 D HA -0.035 4.605 4.640 0.000 0.000 0.195 116 D C 2.827 179.137 176.300 0.017 0.000 0.989 116 D CA 1.281 55.289 54.000 0.014 0.000 0.827 116 D CB -0.732 40.075 40.800 0.010 0.000 0.966 116 D HN 0.321 nan 8.370 nan 0.000 0.456 117 A N 1.402 124.230 122.820 0.015 0.000 1.865 117 A HA -0.128 4.192 4.320 0.000 0.000 0.217 117 A C 2.376 179.975 177.584 0.025 0.000 1.191 117 A CA 2.779 54.825 52.037 0.015 0.000 0.623 117 A CB -1.013 17.992 19.000 0.009 0.000 0.826 117 A HN 0.253 nan 8.150 nan 0.000 0.444 118 A N -0.639 122.202 122.820 0.035 0.000 1.883 118 A HA -0.055 4.265 4.320 0.000 0.000 0.217 118 A C 2.252 179.870 177.584 0.057 0.000 1.186 118 A CA 2.034 54.103 52.037 0.054 0.000 0.624 118 A CB -1.117 17.916 19.000 0.055 0.000 0.822 118 A HN 0.494 nan 8.150 nan 0.000 0.444 119 V N -0.273 119.666 119.914 0.041 0.000 2.287 119 V HA -0.260 3.861 4.120 0.000 0.000 0.248 119 V C 2.569 178.689 176.094 0.043 0.000 1.053 119 V CA 2.088 64.412 62.300 0.039 0.000 1.027 119 V CB -0.968 30.871 31.823 0.027 0.000 0.646 119 V HN 0.392 nan 8.190 nan 0.000 0.447 120 V N -0.682 119.252 119.914 0.033 0.000 2.270 120 V HA -0.274 3.846 4.120 0.000 0.000 0.245 120 V C 2.513 178.625 176.094 0.029 0.000 1.043 120 V CA 1.970 64.285 62.300 0.026 0.000 1.014 120 V CB -0.664 31.167 31.823 0.014 0.000 0.645 120 V HN 0.391 nan 8.190 nan 0.000 0.447 121 M N -0.038 119.580 119.600 0.031 0.000 2.117 121 M HA -0.140 4.340 4.480 0.000 0.000 0.262 121 M C 2.286 178.638 176.300 0.087 0.000 1.065 121 M CA 1.968 57.285 55.300 0.028 0.000 1.114 121 M CB -1.806 30.813 32.600 0.031 0.000 1.361 121 M HN 0.414 nan 8.290 nan 0.000 0.408 122 T N 0.137 114.783 114.554 0.154 0.000 2.708 122 T HA -0.120 4.231 4.350 0.000 0.000 0.266 122 T C 2.128 176.994 174.700 0.276 0.000 1.037 122 T CA 1.971 64.253 62.100 0.305 0.000 1.146 122 T CB -0.293 68.693 68.868 0.198 0.000 0.865 122 T HN 0.392 nan 8.240 nan 0.000 0.435 123 S N 0.613 116.398 115.700 0.141 0.000 2.383 123 S HA 0.011 4.481 4.470 0.000 0.000 0.227 123 S C 2.313 176.961 174.600 0.080 0.000 1.026 123 S CA 1.113 59.377 58.200 0.106 0.000 0.981 123 S CB -0.417 62.821 63.200 0.063 0.000 0.818 123 S HN 0.517 nan 8.310 nan 0.000 0.472 124 A N 0.657 123.501 122.820 0.038 0.000 1.968 124 A HA 0.014 4.335 4.320 0.000 0.000 0.217 124 A C 2.147 179.693 177.584 -0.064 0.000 1.169 124 A CA 0.902 52.926 52.037 -0.021 0.000 0.638 124 A CB -0.403 18.562 19.000 -0.058 0.000 0.812 124 A HN 0.495 nan 8.150 nan 0.000 0.446 125 Q N -0.435 119.326 119.800 -0.065 0.000 2.230 125 Q HA -0.027 4.313 4.340 0.000 0.000 0.202 125 Q C 2.012 177.952 176.000 -0.100 0.000 0.963 125 Q CA 0.586 56.270 55.803 -0.198 0.000 0.866 125 Q CB -0.311 28.154 28.738 -0.455 0.000 0.931 125 Q HN 0.582 nan 8.270 nan 0.000 0.452 126 I N 0.768 121.396 120.570 0.098 0.000 2.127 126 I HA -0.245 3.925 4.170 0.000 0.000 0.241 126 I C 2.034 178.219 176.117 0.114 0.000 1.075 126 I CA 1.532 62.939 61.300 0.178 0.000 1.334 126 I CB -1.295 36.825 38.000 0.200 0.000 1.040 126 I HN 0.166 nan 8.210 nan 0.000 0.405 127 T N 1.050 115.669 114.554 0.108 0.000 2.746 127 T HA -0.172 4.178 4.350 0.000 0.000 0.267 127 T C 1.941 176.750 174.700 0.181 0.000 1.039 127 T CA 1.208 63.414 62.100 0.177 0.000 1.142 127 T CB -0.103 68.843 68.868 0.130 0.000 0.866 127 T HN 0.144 nan 8.240 nan 0.000 0.444 128 M N 0.855 120.436 119.600 -0.032 0.000 2.213 128 M HA 0.043 4.524 4.480 0.000 0.000 0.263 128 M C 2.609 178.901 176.300 -0.014 0.000 1.062 128 M CA 1.263 56.438 55.300 -0.207 0.000 1.105 128 M CB -1.397 30.915 32.600 -0.481 0.000 1.385 128 M HN 0.380 nan 8.290 nan 0.000 0.417 129 G N -0.959 107.828 108.800 -0.022 0.000 2.838 129 G HA2 -0.054 3.906 3.960 0.000 0.000 0.210 129 G HA3 -0.054 3.906 3.960 0.000 0.000 0.210 129 G C 1.489 176.358 174.900 -0.051 0.000 1.153 129 G CA -0.024 45.071 45.100 -0.008 0.000 0.778 129 G HN 0.190 nan 8.290 nan 0.000 0.539 130 M N 2.124 121.691 119.600 -0.055 0.000 2.110 130 M HA -0.077 4.403 4.480 0.000 0.000 0.257 130 M C -0.350 175.820 176.300 -0.217 0.000 1.071 130 M CA 1.587 56.817 55.300 -0.116 0.000 1.096 130 M CB -1.422 31.090 32.600 -0.147 0.000 1.300 130 M HN 0.110 nan 8.290 nan 0.000 0.411 131 P HA -0.161 nan 4.420 nan 0.000 0.218 131 P C 1.217 178.579 177.300 0.105 0.000 1.148 131 P CA 1.643 64.573 63.100 -0.284 0.000 0.822 131 P CB -0.553 30.845 31.700 -0.504 0.000 0.784 132 Y N 0.519 120.908 120.300 0.150 0.000 2.220 132 Y HA 0.083 4.633 4.550 -0.000 0.000 0.291 132 Y C 2.867 178.796 175.900 0.048 0.000 1.129 132 Y CA 0.319 58.492 58.100 0.123 0.000 1.161 132 Y CB -1.950 36.562 38.460 0.087 0.000 0.997 132 Y HN -0.061 nan 8.280 nan 0.000 0.522 133 A N -0.214 122.708 122.820 0.169 0.000 1.858 133 A HA -0.148 4.172 4.320 0.000 0.000 0.216 133 A C 2.519 180.153 177.584 0.084 0.000 1.190 133 A CA 1.919 54.014 52.037 0.097 0.000 0.617 133 A CB -1.316 17.731 19.000 0.078 0.000 0.827 133 A HN 0.274 nan 8.150 nan 0.000 0.443 134 V N -0.206 119.750 119.914 0.071 0.000 2.407 134 V HA -0.197 3.924 4.120 0.000 0.000 0.248 134 V C 2.615 178.781 176.094 0.119 0.000 1.055 134 V CA 2.861 65.204 62.300 0.072 0.000 1.049 134 V CB -0.812 31.029 31.823 0.030 0.000 0.662 134 V HN 0.653 nan 8.190 nan 0.000 0.455 135 T N -0.509 114.153 114.554 0.180 0.000 2.746 135 T HA -0.216 4.134 4.350 0.000 0.000 0.267 135 T C 1.583 176.384 174.700 0.168 0.000 1.039 135 T CA 1.932 64.158 62.100 0.210 0.000 1.142 135 T CB -0.383 68.642 68.868 0.262 0.000 0.866 135 T HN 0.725 nan 8.240 nan 0.000 0.444 136 D N 0.931 121.405 120.400 0.124 0.000 2.117 136 D HA -0.031 4.609 4.640 0.000 0.000 0.197 136 D C 2.183 178.536 176.300 0.088 0.000 0.987 136 D CA 1.076 55.122 54.000 0.076 0.000 0.829 136 D CB -0.204 40.593 40.800 -0.006 0.000 0.961 136 D HN 0.351 nan 8.370 nan 0.000 0.460 137 A N -0.062 122.808 122.820 0.084 0.000 1.969 137 A HA -0.064 4.256 4.320 0.000 0.000 0.218 137 A C 2.341 179.983 177.584 0.095 0.000 1.169 137 A CA 1.727 53.811 52.037 0.078 0.000 0.635 137 A CB -0.684 18.354 19.000 0.064 0.000 0.810 137 A HN 0.348 nan 8.150 nan 0.000 0.445 138 V N -3.674 116.311 119.914 0.118 0.000 3.174 138 V HA 0.081 4.201 4.120 0.000 0.000 0.254 138 V C 1.993 178.216 176.094 0.215 0.000 1.120 138 V CA 1.114 63.500 62.300 0.144 0.000 1.114 138 V CB -0.353 31.549 31.823 0.132 0.000 0.756 138 V HN 0.234 nan 8.190 nan 0.000 0.467 139 L N 1.481 122.821 121.223 0.195 0.000 2.162 139 L HA 0.378 4.718 4.340 0.000 0.000 0.205 139 L C 2.706 179.725 176.870 0.248 0.000 1.086 139 L CA 1.880 56.858 54.840 0.229 0.000 0.778 139 L CB -1.125 41.054 42.059 0.201 0.000 0.928 139 L HN 0.305 nan 8.230 nan 0.000 0.446 140 A N 0.753 123.674 122.820 0.169 0.000 1.894 140 A HA -0.249 4.071 4.320 0.000 0.000 0.220 140 A C 0.064 177.709 177.584 0.101 0.000 1.237 140 A CA 2.622 54.733 52.037 0.123 0.000 0.660 140 A CB -2.316 16.734 19.000 0.083 0.000 0.835 140 A HN 0.420 nan 8.150 nan 0.000 0.461 141 P HA -0.159 nan 4.420 nan 0.000 0.217 141 P C 0.973 178.213 177.300 -0.100 0.000 1.148 141 P CA 1.482 64.549 63.100 -0.055 0.000 0.828 141 P CB -0.309 31.303 31.700 -0.145 0.000 0.783 142 H N -1.636 117.470 119.070 0.060 0.000 2.547 142 H HA 0.058 4.615 4.556 0.000 0.000 0.272 142 H C 0.689 176.061 175.328 0.074 0.000 0.989 142 H CA 0.357 56.442 56.048 0.063 0.000 1.214 142 H CB 0.084 29.884 29.762 0.063 0.000 1.389 142 H HN 0.117 nan 8.280 nan 0.000 0.577 143 I N 1.713 122.392 120.570 0.180 0.000 2.352 143 I HA 0.176 4.346 4.170 0.000 0.000 0.290 143 I C 1.274 177.464 176.117 0.122 0.000 1.036 143 I CA -0.053 61.338 61.300 0.151 0.000 1.336 143 I CB 0.853 38.940 38.000 0.145 0.000 1.407 143 I HN 0.019 nan 8.210 nan 0.000 0.497 144 G N 4.182 113.063 108.800 0.136 0.000 2.702 144 G HA2 0.626 4.586 3.960 0.000 0.000 0.254 144 G HA3 0.626 4.586 3.960 0.000 0.000 0.254 144 G C 0.172 175.160 174.900 0.145 0.000 1.380 144 G CA -0.566 44.615 45.100 0.135 0.000 1.042 144 G HN 0.716 nan 8.290 nan 0.000 0.557 145 G N -1.204 107.697 108.800 0.168 0.000 2.684 145 G HA2 0.419 4.379 3.960 0.000 0.000 0.255 145 G HA3 0.419 4.379 3.960 0.000 0.000 0.255 145 G C -0.186 174.808 174.900 0.158 0.000 1.219 145 G CA -0.354 44.843 45.100 0.161 0.000 0.901 145 G HN 0.551 nan 8.290 nan 0.000 0.548 146 E N -0.459 119.808 120.200 0.113 0.000 2.354 146 E HA 0.372 4.722 4.350 0.000 0.000 0.269 146 E C 0.931 177.537 176.600 0.009 0.000 1.036 146 E CA -0.019 56.414 56.400 0.055 0.000 0.876 146 E CB 1.556 31.304 29.700 0.080 0.000 1.009 146 E HN 0.436 nan 8.360 nan 0.000 0.416 147 A N 3.086 125.836 122.820 -0.116 0.000 1.884 147 A HA 0.484 4.805 4.320 0.000 0.000 0.212 147 A C 0.851 178.411 177.584 -0.040 0.000 1.265 147 A CA 0.979 52.930 52.037 -0.144 0.000 0.626 147 A CB 0.082 18.887 19.000 -0.325 0.000 0.943 147 A HN 0.705 nan 8.150 nan 0.000 0.466 148 G N -1.182 107.587 108.800 -0.052 0.000 2.352 148 G HA2 0.492 4.452 3.960 0.000 0.000 0.305 148 G HA3 0.492 4.452 3.960 0.000 0.000 0.305 148 G C -0.067 174.808 174.900 -0.041 0.000 1.537 148 G CA -0.059 45.023 45.100 -0.031 0.000 0.959 148 G HN 1.318 nan 8.290 nan 0.000 0.668 155 P HA 0.349 nan 4.420 nan 0.000 0.271 155 P C 0.504 177.795 177.300 -0.015 0.000 1.220 155 P CA -0.096 62.992 63.100 -0.021 0.000 0.768 155 P CB 0.827 32.511 31.700 -0.027 0.000 0.848 156 A N 3.359 126.175 122.820 -0.006 0.000 2.015 156 A HA 0.003 4.323 4.320 0.000 0.000 0.219 156 A C 0.838 178.416 177.584 -0.010 0.000 1.163 156 A CA 1.116 53.151 52.037 -0.002 0.000 0.646 156 A CB -0.467 18.539 19.000 0.010 0.000 0.806 156 A HN 0.554 nan 8.150 nan 0.000 0.448 157 L N -1.945 119.270 121.223 -0.014 0.000 2.445 157 L HA 0.592 4.932 4.340 0.000 0.000 0.262 157 L C -1.252 175.601 176.870 -0.029 0.000 0.974 157 L CA 0.081 54.907 54.840 -0.024 0.000 0.822 157 L CB 2.396 44.440 42.059 -0.026 0.000 1.339 157 L HN -0.073 nan 8.230 nan 0.000 0.409 158 T N 5.240 119.768 114.554 -0.043 0.000 2.840 158 T HA 0.567 4.918 4.350 0.000 0.000 0.287 158 T C -0.801 173.851 174.700 -0.080 0.000 0.991 158 T CA -0.262 61.809 62.100 -0.049 0.000 0.964 158 T CB 1.020 69.859 68.868 -0.049 0.000 0.954 158 T HN 0.452 nan 8.240 nan 0.000 0.438 159 L N 4.777 125.945 121.223 -0.093 0.000 2.276 159 L HA 0.526 4.866 4.340 0.000 0.000 0.286 159 L C -0.678 176.068 176.870 -0.207 0.000 1.024 159 L CA -0.960 53.750 54.840 -0.216 0.000 0.826 159 L CB 0.904 42.799 42.059 -0.272 0.000 1.211 159 L HN 0.451 nan 8.230 nan 0.000 0.422 160 I N 3.808 124.259 120.570 -0.198 0.000 2.321 160 I HA 0.341 4.511 4.170 0.000 0.000 0.291 160 I C -0.215 175.878 176.117 -0.040 0.000 0.998 160 I CA -0.263 61.007 61.300 -0.050 0.000 1.227 160 I CB 0.972 38.959 38.000 -0.021 0.000 1.368 160 I HN 0.271 nan 8.210 nan 0.000 0.466 161 F N 3.489 123.402 119.950 -0.062 0.000 2.458 161 F HA 0.292 4.819 4.527 -0.000 0.000 0.330 161 F C 0.924 176.811 175.800 0.145 0.000 1.082 161 F CA -0.763 57.218 58.000 -0.032 0.000 0.995 161 F CB 1.072 39.973 39.000 -0.166 0.000 1.170 161 F HN 0.369 nan 8.300 nan 0.000 0.478 162 D N 4.380 124.981 120.400 0.335 0.000 2.468 162 D HA 0.317 4.957 4.640 0.000 0.000 0.218 162 D C -0.058 176.396 176.300 0.256 0.000 1.155 162 D CA 0.205 54.404 54.000 0.333 0.000 0.924 162 D CB -0.047 40.932 40.800 0.299 0.000 1.029 162 D HN 0.608 nan 8.370 nan 0.000 0.515 163 R N 0.948 121.585 120.500 0.228 0.000 4.056 163 R HA -0.173 4.167 4.340 0.000 0.000 0.410 163 R C -0.488 175.810 176.300 -0.002 0.000 0.286 163 R CA -0.068 56.086 56.100 0.089 0.000 1.305 163 R CB -0.652 29.623 30.300 -0.042 0.000 1.231 163 R HN 0.627 nan 8.270 nan 0.000 0.471 164 H N 1.214 120.162 119.070 -0.204 0.000 2.670 164 H HA 0.274 4.830 4.556 0.000 0.000 0.361 164 H C -2.005 173.113 175.328 -0.350 0.000 1.169 164 H CA -2.189 53.661 56.048 -0.331 0.000 1.198 164 H CB 2.253 31.777 29.762 -0.397 0.000 1.700 164 H HN 0.183 nan 8.280 nan 0.000 0.542 165 P HA -0.202 nan 4.420 nan 0.000 0.218 165 P C 1.748 179.104 177.300 0.092 0.000 1.154 165 P CA 2.400 65.417 63.100 -0.139 0.000 0.872 165 P CB -0.149 31.383 31.700 -0.280 0.000 0.790 166 I N -3.854 116.876 120.570 0.267 0.000 2.530 166 I HA -0.219 3.951 4.170 0.000 0.000 0.257 166 I C 1.961 178.166 176.117 0.147 0.000 1.179 166 I CA 1.627 63.039 61.300 0.187 0.000 1.440 166 I CB -1.062 37.013 38.000 0.125 0.000 1.087 166 I HN -0.165 nan 8.210 nan 0.000 0.440 167 A N 1.632 124.576 122.820 0.207 0.000 1.883 167 A HA -0.008 4.312 4.320 0.000 0.000 0.217 167 A C 2.516 180.303 177.584 0.337 0.000 1.186 167 A CA 2.110 54.340 52.037 0.321 0.000 0.624 167 A CB -0.873 18.337 19.000 0.351 0.000 0.822 167 A HN 0.616 nan 8.150 nan 0.000 0.444 168 A N -1.448 121.538 122.820 0.277 0.000 2.095 168 A HA 0.403 4.723 4.320 0.000 0.000 0.212 168 A C 1.814 179.362 177.584 -0.060 0.000 1.162 168 A CA 0.652 52.775 52.037 0.143 0.000 0.753 168 A CB -0.178 18.961 19.000 0.232 0.000 0.840 168 A HN 0.402 nan 8.150 nan 0.000 0.468 169 L N -1.206 120.025 121.223 0.014 0.000 2.607 169 L HA 0.239 4.579 4.340 0.000 0.000 0.228 169 L C 1.595 178.488 176.870 0.039 0.000 1.123 169 L CA 0.175 55.011 54.840 -0.006 0.000 0.890 169 L CB 0.645 42.772 42.059 0.113 0.000 1.103 169 L HN 0.473 nan 8.230 nan 0.000 0.468 170 L N -2.907 118.328 121.223 0.019 0.000 2.511 170 L HA 0.122 4.462 4.340 0.000 0.000 0.173 170 L C 1.962 178.806 176.870 -0.043 0.000 1.160 170 L CA 0.943 55.791 54.840 0.013 0.000 0.964 170 L CB -0.303 41.751 42.059 -0.008 0.000 1.892 170 L HN -0.055 nan 8.230 nan 0.000 0.497 171 C N 0.036 119.265 119.300 -0.119 0.000 2.442 171 C HA -0.105 4.355 4.460 0.000 0.000 0.279 171 C C 2.500 177.344 174.990 -0.244 0.000 1.237 171 C CA 1.212 60.043 59.018 -0.311 0.000 1.722 171 C CB -1.199 26.152 27.740 -0.648 0.000 2.056 171 C HN 0.632 nan 8.230 nan 0.000 0.469 172 Y N 1.448 121.718 120.300 -0.050 0.000 2.145 172 Y HA -0.088 4.462 4.550 -0.000 0.000 0.286 172 Y C 0.086 175.949 175.900 -0.062 0.000 1.145 172 Y CA 1.962 60.040 58.100 -0.037 0.000 1.148 172 Y CB -2.043 36.392 38.460 -0.041 0.000 0.981 172 Y HN 0.297 nan 8.280 nan 0.000 0.507 173 P HA -0.242 nan 4.420 nan 0.000 0.214 173 P C 1.491 178.847 177.300 0.093 0.000 1.163 173 P CA 2.489 65.609 63.100 0.034 0.000 0.889 173 P CB -0.203 31.491 31.700 -0.011 0.000 0.790 174 A N -0.049 122.810 122.820 0.065 0.000 1.917 174 A HA -0.200 4.121 4.320 0.000 0.000 0.219 174 A C 2.353 179.962 177.584 0.043 0.000 1.182 174 A CA 2.474 54.557 52.037 0.076 0.000 0.633 174 A CB -1.710 17.291 19.000 0.001 0.000 0.819 174 A HN 0.210 nan 8.150 nan 0.000 0.448 175 A N -0.821 121.968 122.820 -0.051 0.000 1.933 175 A HA -0.138 4.182 4.320 0.000 0.000 0.218 175 A C 2.186 179.753 177.584 -0.028 0.000 1.175 175 A CA 1.431 53.422 52.037 -0.077 0.000 0.628 175 A CB -0.406 18.505 19.000 -0.148 0.000 0.814 175 A HN 0.390 nan 8.150 nan 0.000 0.444 176 R N -1.566 118.946 120.500 0.020 0.000 2.115 176 R HA -0.115 4.225 4.340 0.000 0.000 0.230 176 R C 1.972 178.305 176.300 0.054 0.000 1.111 176 R CA 1.494 57.610 56.100 0.027 0.000 0.976 176 R CB -1.087 29.236 30.300 0.039 0.000 0.870 176 R HN 0.768 nan 8.270 nan 0.000 0.445 177 Y N 1.669 121.955 120.300 -0.023 0.000 2.128 177 Y HA -0.159 4.392 4.550 0.000 0.000 0.284 177 Y C 2.018 177.884 175.900 -0.058 0.000 1.154 177 Y CA 1.371 59.453 58.100 -0.030 0.000 1.149 177 Y CB -0.587 37.855 38.460 -0.030 0.000 0.976 177 Y HN -0.085 nan 8.280 nan 0.000 0.505 178 L N -0.333 120.685 121.223 -0.341 0.000 2.131 178 L HA -0.236 4.104 4.340 0.000 0.000 0.210 178 L C 2.103 178.818 176.870 -0.258 0.000 1.092 178 L CA 1.032 55.632 54.840 -0.399 0.000 0.759 178 L CB -0.482 41.435 42.059 -0.236 0.000 0.903 178 L HN 0.319 nan 8.230 nan 0.000 0.435 179 M N -0.831 118.676 119.600 -0.156 0.000 2.618 179 M HA 0.138 4.618 4.480 0.000 0.000 0.240 179 M C 1.644 177.889 176.300 -0.092 0.000 1.123 179 M CA 0.927 56.166 55.300 -0.101 0.000 1.060 179 M CB -0.714 31.850 32.600 -0.059 0.000 1.535 179 M HN 0.409 nan 8.290 nan 0.000 0.507 180 G N 0.630 109.361 108.800 -0.115 0.000 2.179 180 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 180 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 180 G C 0.857 175.750 174.900 -0.013 0.000 0.977 180 G CA 0.765 45.822 45.100 -0.072 0.000 0.641 180 G HN 0.568 nan 8.290 nan 0.000 0.533 181 S N -1.318 114.381 115.700 -0.001 0.000 2.605 181 S HA 0.666 5.136 4.470 0.000 0.000 0.217 181 S C 0.501 175.134 174.600 0.055 0.000 0.958 181 S CA 0.853 59.063 58.200 0.017 0.000 0.919 181 S CB 0.365 63.562 63.200 -0.004 0.000 0.780 181 S HN 0.961 nan 8.310 nan 0.000 0.507 182 M N 2.052 121.712 119.600 0.099 0.000 2.465 182 M HA 0.357 4.837 4.480 0.000 0.000 0.284 182 M C -1.112 175.309 176.300 0.201 0.000 1.212 182 M CA -0.322 55.065 55.300 0.145 0.000 0.910 182 M CB 2.147 34.850 32.600 0.171 0.000 1.725 182 M HN 0.222 nan 8.290 nan 0.000 0.477 183 T N 0.556 115.194 114.554 0.140 0.000 2.913 183 T HA 0.507 4.857 4.350 0.000 0.000 0.287 183 T C -2.148 172.549 174.700 -0.005 0.000 1.008 183 T CA -1.403 60.757 62.100 0.101 0.000 1.067 183 T CB 0.794 69.686 68.868 0.039 0.000 0.996 183 T HN 0.553 nan 8.240 nan 0.000 0.513 184 P HA -0.086 nan 4.420 nan 0.000 0.218 184 P C 1.227 178.389 177.300 -0.230 0.000 1.149 184 P CA 1.040 63.873 63.100 -0.445 0.000 0.817 184 P CB 0.133 31.449 31.700 -0.641 0.000 0.785 185 Q N 0.322 119.998 119.800 -0.206 0.000 2.084 185 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 185 Q C 2.439 178.419 176.000 -0.034 0.000 0.978 185 Q CA 2.103 57.828 55.803 -0.130 0.000 0.844 185 Q CB -1.257 27.465 28.738 -0.026 0.000 0.898 185 Q HN 0.223 nan 8.270 nan 0.000 0.426 186 A N -0.046 122.753 122.820 -0.035 0.000 1.968 186 A HA -0.094 4.226 4.320 0.000 0.000 0.217 186 A C 2.273 179.853 177.584 -0.008 0.000 1.169 186 A CA 1.115 53.105 52.037 -0.077 0.000 0.638 186 A CB -0.573 18.412 19.000 -0.025 0.000 0.812 186 A HN 0.219 nan 8.150 nan 0.000 0.446 187 V N 0.268 120.250 119.914 0.114 0.000 2.343 187 V HA -0.255 3.865 4.120 0.000 0.000 0.247 187 V C 2.485 178.644 176.094 0.109 0.000 1.051 187 V CA 1.931 64.370 62.300 0.230 0.000 1.036 187 V CB -0.776 31.171 31.823 0.207 0.000 0.654 187 V HN 0.581 nan 8.190 nan 0.000 0.451 188 L N -0.010 121.192 121.223 -0.036 0.000 2.201 188 L HA -0.088 4.252 4.340 0.000 0.000 0.212 188 L C 2.651 179.501 176.870 -0.034 0.000 1.105 188 L CA 1.151 55.923 54.840 -0.113 0.000 0.775 188 L CB -0.735 41.247 42.059 -0.128 0.000 0.913 188 L HN 0.363 nan 8.230 nan 0.000 0.440 189 A N 0.032 122.819 122.820 -0.056 0.000 1.898 189 A HA -0.159 4.161 4.320 0.000 0.000 0.216 189 A C 1.959 179.467 177.584 -0.126 0.000 1.181 189 A CA 1.249 53.209 52.037 -0.128 0.000 0.620 189 A CB -0.600 18.254 19.000 -0.244 0.000 0.819 189 A HN 0.270 nan 8.150 nan 0.000 0.442 190 F N -0.176 119.781 119.950 0.012 0.000 2.146 190 F HA -0.107 4.420 4.527 0.001 0.000 0.298 190 F C 2.444 178.248 175.800 0.006 0.000 1.096 190 F CA 1.199 59.211 58.000 0.020 0.000 1.275 190 F CB -0.777 38.243 39.000 0.034 0.000 1.008 190 F HN 0.014 nan 8.300 nan 0.000 0.480 191 V N 0.039 120.043 119.914 0.149 0.000 2.332 191 V HA -0.321 3.799 4.120 0.000 0.000 0.248 191 V C 2.557 178.669 176.094 0.031 0.000 1.055 191 V CA 1.881 64.209 62.300 0.046 0.000 1.038 191 V CB -1.322 30.459 31.823 -0.071 0.000 0.651 191 V HN 0.362 nan 8.190 nan 0.000 0.450 192 A N -0.825 122.007 122.820 0.020 0.000 2.067 192 A HA -0.030 4.290 4.320 0.000 0.000 0.219 192 A C 2.047 179.650 177.584 0.030 0.000 1.158 192 A CA 1.223 53.272 52.037 0.019 0.000 0.661 192 A CB -0.390 18.617 19.000 0.012 0.000 0.801 192 A HN 0.549 nan 8.150 nan 0.000 0.452 193 L N -0.252 121.003 121.223 0.053 0.000 2.567 193 L HA 0.213 4.553 4.340 0.000 0.000 0.225 193 L C 0.159 177.075 176.870 0.077 0.000 1.119 193 L CA -0.325 54.554 54.840 0.066 0.000 0.871 193 L CB -0.203 41.909 42.059 0.088 0.000 1.036 193 L HN 0.262 nan 8.230 nan 0.000 0.459 194 I N 2.179 122.795 120.570 0.076 0.000 2.752 194 I HA -0.021 4.150 4.170 0.000 0.000 0.289 194 I C -1.746 174.399 176.117 0.047 0.000 1.197 194 I CA -1.488 59.852 61.300 0.068 0.000 1.432 194 I CB 0.143 38.180 38.000 0.061 0.000 1.359 194 I HN -0.135 nan 8.210 nan 0.000 0.571 195 P HA 0.137 nan 4.420 nan 0.000 0.269 195 P C -2.450 174.866 177.300 0.027 0.000 1.209 195 P CA -1.235 61.880 63.100 0.027 0.000 0.776 195 P CB -0.331 31.377 31.700 0.012 0.000 0.876 196 P HA -0.028 nan 4.420 nan 0.000 0.261 196 P C -0.259 177.057 177.300 0.027 0.000 1.173 196 P CA 0.717 63.832 63.100 0.025 0.000 0.760 196 P CB -0.214 31.501 31.700 0.024 0.000 0.783 197 T N 4.954 119.522 114.554 0.023 0.000 2.751 197 T HA 0.159 4.509 4.350 0.000 0.000 0.290 197 T C 0.665 175.383 174.700 0.029 0.000 0.919 197 T CA -0.165 61.947 62.100 0.020 0.000 1.136 197 T CB -0.359 68.501 68.868 -0.013 0.000 0.875 197 T HN 0.182 nan 8.240 nan 0.000 0.532 198 L N 5.945 127.198 121.223 0.050 0.000 2.461 198 L HA 0.240 4.580 4.340 0.000 0.000 0.272 198 L C -1.736 175.185 176.870 0.086 0.000 1.197 198 L CA -2.050 52.834 54.840 0.074 0.000 0.836 198 L CB -0.011 42.108 42.059 0.101 0.000 1.105 198 L HN 0.340 nan 8.230 nan 0.000 0.477 199 P HA 0.008 nan 4.420 nan 0.000 0.268 199 P C 0.460 177.861 177.300 0.168 0.000 1.208 199 P CA 0.345 63.517 63.100 0.120 0.000 0.777 199 P CB 0.457 32.226 31.700 0.116 0.000 0.875 200 G N 0.857 109.802 108.800 0.241 0.000 2.246 200 G HA2 -0.220 3.741 3.960 0.000 0.000 0.273 200 G HA3 -0.220 3.741 3.960 0.000 0.000 0.273 200 G C 0.035 175.130 174.900 0.325 0.000 1.055 200 G CA 0.048 45.317 45.100 0.282 0.000 0.851 200 G HN 0.576 nan 8.290 nan 0.000 0.500 201 T N 1.813 116.541 114.554 0.290 0.000 2.992 201 T HA 0.297 4.647 4.350 0.000 0.000 0.299 201 T C 0.393 175.275 174.700 0.304 0.000 1.027 201 T CA -0.378 61.872 62.100 0.250 0.000 1.001 201 T CB 0.090 68.972 68.868 0.023 0.000 1.005 201 T HN 0.393 nan 8.240 nan 0.000 0.599 202 N N 3.765 122.728 118.700 0.440 0.000 2.414 202 N HA 0.365 5.105 4.740 0.000 0.000 0.256 202 N C -0.645 175.129 175.510 0.440 0.000 1.029 202 N CA -0.324 53.015 53.050 0.482 0.000 0.948 202 N CB 1.857 40.615 38.487 0.451 0.000 1.102 202 N HN 0.573 nan 8.380 nan 0.000 0.496 203 I N 1.488 122.258 120.570 0.333 0.000 2.433 203 I HA 0.322 4.492 4.170 0.000 0.000 0.292 203 I C -1.074 175.228 176.117 0.308 0.000 1.001 203 I CA -0.847 60.608 61.300 0.259 0.000 1.119 203 I CB 1.421 39.445 38.000 0.040 0.000 1.289 203 I HN 0.032 nan 8.210 nan 0.000 0.438 204 V N 8.187 128.276 119.914 0.291 0.000 2.311 204 V HA 0.375 4.495 4.120 0.000 0.000 0.275 204 V C 0.299 176.521 176.094 0.214 0.000 1.022 204 V CA -0.459 62.003 62.300 0.269 0.000 0.830 204 V CB 0.867 32.817 31.823 0.212 0.000 1.012 204 V HN 0.593 nan 8.190 nan 0.000 0.452 205 L N 3.600 124.937 121.223 0.191 0.000 2.431 205 L HA 0.887 5.228 4.340 0.000 0.000 0.260 205 L C 0.758 177.741 176.870 0.188 0.000 1.098 205 L CA -0.462 54.467 54.840 0.149 0.000 0.800 205 L CB 1.291 43.439 42.059 0.147 0.000 1.210 205 L HN 0.686 nan 8.230 nan 0.000 0.465 206 G N -0.230 108.671 108.800 0.168 0.000 2.617 206 G HA2 0.652 4.613 3.960 0.000 0.000 0.306 206 G HA3 0.652 4.613 3.960 0.000 0.000 0.306 206 G C -1.463 173.550 174.900 0.190 0.000 1.360 206 G CA -0.442 44.851 45.100 0.321 0.000 0.983 206 G HN 0.718 nan 8.290 nan 0.000 0.496 207 A N 1.211 124.152 122.820 0.202 0.000 2.276 207 A HA 0.803 5.124 4.320 0.000 0.000 0.316 207 A C -1.046 176.607 177.584 0.115 0.000 1.229 207 A CA -0.546 51.563 52.037 0.120 0.000 0.851 207 A CB 1.343 20.395 19.000 0.087 0.000 1.165 207 A HN 1.310 nan 8.150 nan 0.000 0.513 208 L N 4.201 125.463 121.223 0.066 0.000 2.562 208 L HA 0.548 4.888 4.340 0.000 0.000 0.266 208 L C -2.739 174.165 176.870 0.057 0.000 0.949 208 L CA -1.336 53.524 54.840 0.034 0.000 0.879 208 L CB 1.963 43.970 42.059 -0.086 0.000 1.278 208 L HN 0.428 nan 8.230 nan 0.000 0.404 209 P HA 0.012 nan 4.420 nan 0.000 0.263 209 P C 0.528 177.878 177.300 0.084 0.000 1.175 209 P CA 0.306 63.441 63.100 0.058 0.000 0.761 209 P CB 0.604 32.329 31.700 0.042 0.000 0.794 210 E N 2.033 122.278 120.200 0.076 0.000 2.097 210 E HA -0.305 4.045 4.350 0.000 0.000 0.196 210 E C 0.735 177.376 176.600 0.069 0.000 1.000 210 E CA 1.792 58.235 56.400 0.072 0.000 0.804 210 E CB -0.056 29.658 29.700 0.023 0.000 0.740 210 E HN 0.422 nan 8.360 nan 0.000 0.454 211 D N -0.396 120.033 120.400 0.049 0.000 2.117 211 D HA -0.113 4.527 4.640 0.000 0.000 0.197 211 D C 2.026 178.358 176.300 0.053 0.000 0.987 211 D CA 0.735 54.759 54.000 0.041 0.000 0.829 211 D CB -0.012 40.805 40.800 0.027 0.000 0.961 211 D HN 0.039 nan 8.370 nan 0.000 0.460 212 R N -0.498 120.037 120.500 0.059 0.000 2.090 212 R HA -0.069 4.271 4.340 0.000 0.000 0.228 212 R C 2.072 178.420 176.300 0.080 0.000 1.110 212 R CA 0.881 57.012 56.100 0.052 0.000 0.973 212 R CB -0.630 29.691 30.300 0.035 0.000 0.869 212 R HN 0.482 nan 8.270 nan 0.000 0.440 213 H N 0.270 119.335 119.070 -0.008 0.000 2.293 213 H HA -0.038 4.518 4.556 -0.001 0.000 0.300 213 H C 2.194 177.509 175.328 -0.021 0.000 1.082 213 H CA 1.738 57.770 56.048 -0.026 0.000 1.308 213 H CB 0.031 29.767 29.762 -0.043 0.000 1.375 213 H HN 0.057 nan 8.280 nan 0.000 0.495 214 I N 0.254 120.912 120.570 0.146 0.000 2.208 214 I HA -0.281 3.889 4.170 0.000 0.000 0.245 214 I C 2.079 178.235 176.117 0.065 0.000 1.097 214 I CA 1.707 63.041 61.300 0.057 0.000 1.363 214 I CB -0.276 37.736 38.000 0.020 0.000 1.051 214 I HN 0.436 nan 8.210 nan 0.000 0.413 215 D N 0.481 120.920 120.400 0.064 0.000 2.077 215 D HA -0.219 4.421 4.640 0.000 0.000 0.193 215 D C 2.373 178.703 176.300 0.051 0.000 0.989 215 D CA 1.270 55.298 54.000 0.046 0.000 0.831 215 D CB -0.000 40.823 40.800 0.038 0.000 0.979 215 D HN 0.041 nan 8.370 nan 0.000 0.449 216 R N -0.247 120.287 120.500 0.056 0.000 2.083 216 R HA -0.171 4.169 4.340 0.000 0.000 0.237 216 R C 2.284 178.624 176.300 0.066 0.000 1.137 216 R CA 1.121 57.248 56.100 0.044 0.000 0.951 216 R CB -0.460 29.846 30.300 0.009 0.000 0.851 216 R HN 0.218 nan 8.270 nan 0.000 0.434 217 L N 1.142 122.437 121.223 0.119 0.000 2.017 217 L HA -0.007 4.333 4.340 0.000 0.000 0.208 217 L C 0.670 177.586 176.870 0.077 0.000 1.073 217 L CA 1.864 56.781 54.840 0.129 0.000 0.745 217 L CB -0.894 41.263 42.059 0.162 0.000 0.894 217 L HN 0.202 nan 8.230 nan 0.000 0.432 218 A N 1.415 124.269 122.820 0.057 0.000 2.594 218 A HA 0.175 4.495 4.320 0.000 0.000 0.291 218 A C 0.535 178.135 177.584 0.027 0.000 1.374 218 A CA 0.288 52.345 52.037 0.033 0.000 1.025 218 A CB -1.198 17.818 19.000 0.027 0.000 1.072 218 A HN 0.524 nan 8.150 nan 0.000 0.555 227 L N 3.431 124.644 121.223 -0.016 0.000 3.295 227 L HA -0.110 4.230 4.340 0.000 0.000 0.686 227 L C -1.437 175.470 176.870 0.061 0.000 1.088 227 L CA 0.638 55.491 54.840 0.022 0.000 1.255 227 L CB -0.685 41.383 42.059 0.015 0.000 1.713 227 L HN 0.518 nan 8.230 nan 0.000 0.868 228 D N 3.993 124.461 120.400 0.113 0.000 2.456 228 D HA 0.291 4.931 4.640 0.000 0.000 0.219 228 D C 1.264 177.620 176.300 0.094 0.000 1.126 228 D CA -0.304 53.775 54.000 0.131 0.000 0.890 228 D CB 0.511 41.437 40.800 0.210 0.000 1.025 228 D HN 0.613 nan 8.370 nan 0.000 0.511 229 L N 2.704 123.956 121.223 0.048 0.000 2.201 229 L HA -0.058 4.282 4.340 0.000 0.000 0.212 229 L C 2.366 179.235 176.870 -0.002 0.000 1.105 229 L CA 0.834 55.680 54.840 0.010 0.000 0.775 229 L CB -0.308 41.751 42.059 0.000 0.000 0.913 229 L HN 0.384 nan 8.230 nan 0.000 0.440 230 A N 0.017 122.844 122.820 0.012 0.000 1.898 230 A HA -0.252 4.068 4.320 0.000 0.000 0.216 230 A C 2.258 179.838 177.584 -0.006 0.000 1.181 230 A CA 1.888 53.921 52.037 -0.006 0.000 0.620 230 A CB -0.411 18.585 19.000 -0.005 0.000 0.819 230 A HN 0.346 nan 8.150 nan 0.000 0.442 231 M N -0.732 118.887 119.600 0.032 0.000 2.132 231 M HA -0.019 4.461 4.480 0.000 0.000 0.263 231 M C 1.844 178.168 176.300 0.041 0.000 1.065 231 M CA 1.528 56.861 55.300 0.054 0.000 1.122 231 M CB -0.643 32.037 32.600 0.133 0.000 1.365 231 M HN 0.326 nan 8.290 nan 0.000 0.411 232 L N 0.456 121.688 121.223 0.015 0.000 2.012 232 L HA -0.050 4.290 4.340 0.000 0.000 0.210 232 L C 2.334 179.122 176.870 -0.136 0.000 1.073 232 L CA 2.282 57.052 54.840 -0.116 0.000 0.748 232 L CB -1.248 40.684 42.059 -0.212 0.000 0.891 232 L HN 0.350 nan 8.230 nan 0.000 0.431 233 A N -0.502 122.263 122.820 -0.092 0.000 1.908 233 A HA -0.168 4.153 4.320 0.000 0.000 0.218 233 A C 2.447 179.990 177.584 -0.068 0.000 1.181 233 A CA 2.059 54.050 52.037 -0.077 0.000 0.627 233 A CB -1.237 17.727 19.000 -0.059 0.000 0.818 233 A HN 0.600 nan 8.150 nan 0.000 0.445 234 A N -0.687 122.094 122.820 -0.064 0.000 1.898 234 A HA -0.039 4.281 4.320 0.000 0.000 0.216 234 A C 2.092 179.628 177.584 -0.080 0.000 1.181 234 A CA 1.665 53.657 52.037 -0.075 0.000 0.620 234 A CB -0.524 18.431 19.000 -0.075 0.000 0.819 234 A HN 0.533 nan 8.150 nan 0.000 0.442 235 I N -0.253 120.276 120.570 -0.069 0.000 2.315 235 I HA -0.149 4.021 4.170 0.000 0.000 0.248 235 I C 2.408 178.551 176.117 0.042 0.000 1.117 235 I CA 1.198 62.459 61.300 -0.065 0.000 1.404 235 I CB -0.308 37.645 38.000 -0.079 0.000 1.071 235 I HN 0.241 nan 8.210 nan 0.000 0.419 236 R N -0.359 120.137 120.500 -0.007 0.000 2.081 236 R HA -0.155 4.185 4.340 0.000 0.000 0.235 236 R C 2.483 178.806 176.300 0.038 0.000 1.131 236 R CA 1.517 57.636 56.100 0.031 0.000 0.960 236 R CB -0.464 29.825 30.300 -0.018 0.000 0.856 236 R HN 0.319 nan 8.270 nan 0.000 0.436 237 R N 0.756 121.248 120.500 -0.014 0.000 2.070 237 R HA -0.118 4.222 4.340 0.000 0.000 0.233 237 R C 2.112 178.382 176.300 -0.050 0.000 1.137 237 R CA 1.527 57.608 56.100 -0.033 0.000 0.945 237 R CB -0.271 29.993 30.300 -0.061 0.000 0.845 237 R HN 0.044 nan 8.270 nan 0.000 0.430 238 V N 0.415 120.275 119.914 -0.091 0.000 2.282 238 V HA -0.290 3.830 4.120 0.000 0.000 0.249 238 V C 1.990 177.962 176.094 -0.204 0.000 1.057 238 V CA 1.919 64.110 62.300 -0.181 0.000 1.032 238 V CB -0.677 30.981 31.823 -0.275 0.000 0.645 238 V HN 0.383 nan 8.190 nan 0.000 0.447 239 Y N 1.039 121.291 120.300 -0.080 0.000 2.352 239 Y HA -0.028 4.522 4.550 0.001 0.000 0.292 239 Y C 2.440 178.324 175.900 -0.027 0.000 1.136 239 Y CA 1.296 59.367 58.100 -0.047 0.000 1.227 239 Y CB -0.872 37.570 38.460 -0.029 0.000 0.991 239 Y HN 0.272 nan 8.280 nan 0.000 0.545 240 G N -0.157 108.699 108.800 0.094 0.000 2.404 240 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 240 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 240 G C 1.649 176.558 174.900 0.014 0.000 1.174 240 G CA 0.839 45.972 45.100 0.055 0.000 0.780 240 G HN 0.316 nan 8.290 nan 0.000 0.537 241 L N -0.134 121.072 121.223 -0.028 0.000 2.012 241 L HA -0.107 4.233 4.340 0.000 0.000 0.210 241 L C 2.725 179.555 176.870 -0.068 0.000 1.073 241 L CA 0.959 55.762 54.840 -0.061 0.000 0.748 241 L CB -0.648 41.349 42.059 -0.104 0.000 0.891 241 L HN 0.262 nan 8.230 nan 0.000 0.431 242 L N 0.513 121.683 121.223 -0.087 0.000 1.971 242 L HA -0.239 4.102 4.340 0.000 0.000 0.215 242 L C 2.663 179.518 176.870 -0.025 0.000 1.072 242 L CA 2.286 57.074 54.840 -0.087 0.000 0.758 242 L CB -0.849 41.134 42.059 -0.126 0.000 0.889 242 L HN 0.169 nan 8.230 nan 0.000 0.433 243 A N -0.543 122.290 122.820 0.022 0.000 1.908 243 A HA -0.242 4.078 4.320 0.000 0.000 0.218 243 A C 2.085 179.691 177.584 0.037 0.000 1.181 243 A CA 1.974 54.032 52.037 0.034 0.000 0.627 243 A CB -0.912 18.123 19.000 0.058 0.000 0.818 243 A HN 0.666 nan 8.150 nan 0.000 0.445 244 N N -0.286 118.437 118.700 0.039 0.000 2.309 244 N HA -0.090 4.650 4.740 0.000 0.000 0.182 244 N C 1.650 177.220 175.510 0.100 0.000 1.018 244 N CA 1.779 54.868 53.050 0.065 0.000 0.876 244 N CB -0.646 37.870 38.487 0.048 0.000 0.972 244 N HN 0.551 nan 8.380 nan 0.000 0.434 245 T N 0.335 114.917 114.554 0.048 0.000 2.777 245 T HA -0.017 4.333 4.350 0.000 0.000 0.266 245 T C 2.180 176.975 174.700 0.158 0.000 1.040 245 T CA 0.736 62.880 62.100 0.073 0.000 1.141 245 T CB -0.281 68.534 68.868 -0.089 0.000 0.868 245 T HN -0.034 nan 8.240 nan 0.000 0.444 246 V N 1.534 121.493 119.914 0.075 0.000 2.295 246 V HA -0.144 3.976 4.120 0.000 0.000 0.246 246 V C 2.648 178.792 176.094 0.083 0.000 1.049 246 V CA 1.692 64.025 62.300 0.055 0.000 1.024 246 V CB -0.580 31.236 31.823 -0.011 0.000 0.648 246 V HN 0.246 nan 8.190 nan 0.000 0.447 247 R N -0.469 120.086 120.500 0.090 0.000 2.073 247 R HA -0.200 4.140 4.340 0.000 0.000 0.234 247 R C 2.298 178.684 176.300 0.144 0.000 1.134 247 R CA 1.984 58.138 56.100 0.090 0.000 0.952 247 R CB -0.934 29.414 30.300 0.079 0.000 0.850 247 R HN 0.588 nan 8.270 nan 0.000 0.433 248 Y N 0.714 121.059 120.300 0.076 0.000 2.081 248 Y HA -0.265 4.285 4.550 0.000 0.000 0.280 248 Y C 1.692 177.658 175.900 0.110 0.000 1.163 248 Y CA 2.239 60.402 58.100 0.105 0.000 1.135 248 Y CB -0.368 38.186 38.460 0.156 0.000 0.970 248 Y HN 0.085 nan 8.280 nan 0.000 0.498 249 L N -0.040 121.339 121.223 0.261 0.000 2.131 249 L HA -0.246 4.094 4.340 0.000 0.000 0.210 249 L C 2.415 179.302 176.870 0.029 0.000 1.092 249 L CA 1.591 56.515 54.840 0.140 0.000 0.759 249 L CB -0.590 41.606 42.059 0.230 0.000 0.903 249 L HN 0.356 nan 8.230 nan 0.000 0.435 250 Q N -1.318 118.502 119.800 0.033 0.000 2.311 250 Q HA -0.087 4.253 4.340 0.000 0.000 0.203 250 Q C 2.009 178.000 176.000 -0.015 0.000 0.954 250 Q CA 0.844 56.652 55.803 0.007 0.000 0.885 250 Q CB 0.018 28.762 28.738 0.010 0.000 0.963 250 Q HN 0.519 nan 8.270 nan 0.000 0.471 251 C N -0.111 119.167 119.300 -0.036 0.000 2.613 251 C HA 0.275 4.735 4.460 0.000 0.000 0.273 251 C C 1.567 176.495 174.990 -0.103 0.000 1.304 251 C CA 0.487 59.471 59.018 -0.055 0.000 1.702 251 C CB -0.936 26.779 27.740 -0.042 0.000 1.792 251 C HN 0.807 nan 8.230 nan 0.000 0.588 252 G N 0.209 108.936 108.800 -0.122 0.000 2.194 252 G HA2 -0.115 3.845 3.960 0.000 0.000 0.236 252 G HA3 -0.115 3.845 3.960 0.000 0.000 0.236 252 G C 0.443 175.201 174.900 -0.235 0.000 0.987 252 G CA -0.042 44.977 45.100 -0.134 0.000 0.635 252 G HN 0.818 nan 8.290 nan 0.000 0.520 253 G N 0.184 108.701 108.800 -0.472 0.000 2.287 253 G HA2 0.429 4.389 3.960 0.000 0.000 0.235 253 G HA3 0.429 4.389 3.960 0.000 0.000 0.235 253 G C 0.277 174.934 174.900 -0.405 0.000 1.258 253 G CA 1.274 45.827 45.100 -0.912 0.000 0.884 253 G HN 1.394 nan 8.290 nan 0.000 0.518 254 S N 3.297 118.882 115.700 -0.192 0.000 2.733 254 S HA 0.304 4.774 4.470 0.000 0.000 0.307 254 S C 1.089 175.697 174.600 0.013 0.000 1.127 254 S CA -0.764 57.400 58.200 -0.062 0.000 1.097 254 S CB 0.128 63.254 63.200 -0.123 0.000 1.003 254 S HN 0.756 nan 8.310 nan 0.000 0.477 255 W N 6.142 127.392 121.300 -0.083 0.000 2.338 255 W HA -0.188 4.473 4.660 0.001 0.000 0.304 255 W C 1.077 177.555 176.519 -0.069 0.000 1.212 255 W CA 0.933 58.106 57.345 -0.287 0.000 1.264 255 W CB -0.721 28.069 29.460 -1.117 0.000 1.142 255 W HN 0.658 nan 8.180 nan 0.000 0.512 256 R N 0.893 120.675 120.500 -1.197 0.000 2.091 256 R HA -0.200 4.141 4.340 0.000 0.000 0.238 256 R C 2.438 178.510 176.300 -0.380 0.000 1.136 256 R CA 2.237 57.673 56.100 -1.106 0.000 0.959 256 R CB -0.601 29.042 30.300 -1.095 0.000 0.856 256 R HN 0.374 nan 8.270 nan 0.000 0.437 257 E N 0.437 120.492 120.200 -0.242 0.000 2.107 257 E HA -0.154 4.196 4.350 0.000 0.000 0.191 257 E C 0.629 177.223 176.600 -0.009 0.000 0.982 257 E CA 1.137 57.475 56.400 -0.103 0.000 0.809 257 E CB 0.229 29.871 29.700 -0.097 0.000 0.756 257 E HN 0.244 nan 8.360 nan 0.000 0.459 258 D N -0.120 120.309 120.400 0.048 0.000 2.339 258 D HA -0.080 4.560 4.640 0.000 0.000 0.217 258 D C 1.205 177.577 176.300 0.119 0.000 1.050 258 D CA -0.125 53.920 54.000 0.074 0.000 0.856 258 D CB -0.447 40.418 40.800 0.108 0.000 0.922 258 D HN 0.369 nan 8.370 nan 0.000 0.518 259 W N 2.241 123.547 121.300 0.010 0.000 2.290 259 W HA -0.258 4.402 4.660 0.000 0.000 0.318 259 W C 1.811 178.364 176.519 0.057 0.000 1.248 259 W CA 2.045 59.442 57.345 0.086 0.000 1.263 259 W CB -0.436 29.101 29.460 0.127 0.000 1.147 259 W HN 0.082 nan 8.180 nan 0.000 0.494 260 G N 0.132 108.984 108.800 0.086 0.000 2.527 260 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 260 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 260 G C 1.295 176.155 174.900 -0.067 0.000 1.117 260 G CA 0.602 45.699 45.100 -0.005 0.000 0.759 260 G HN 0.505 nan 8.290 nan 0.000 0.556 261 Q N -0.461 119.292 119.800 -0.079 0.000 2.444 261 Q HA 0.250 4.590 4.340 0.000 0.000 0.206 261 Q C 0.455 176.428 176.000 -0.044 0.000 0.948 261 Q CA -0.164 55.609 55.803 -0.050 0.000 0.946 261 Q CB 0.189 28.860 28.738 -0.111 0.000 1.027 261 Q HN 0.393 nan 8.270 nan 0.000 0.513 262 L N 0.588 121.698 121.223 -0.189 0.000 2.371 262 L HA 0.279 4.619 4.340 0.000 0.000 0.272 262 L C 0.101 176.872 176.870 -0.164 0.000 1.124 262 L CA -0.088 54.609 54.840 -0.238 0.000 0.816 262 L CB 1.212 42.934 42.059 -0.563 0.000 1.129 262 L HN -0.016 nan 8.230 nan 0.000 0.448 263 S N 0.082 115.713 115.700 -0.115 0.000 2.735 263 S HA 0.505 4.975 4.470 0.000 0.000 0.276 263 S C -0.417 174.143 174.600 -0.067 0.000 0.957 263 S CA -0.217 57.935 58.200 -0.081 0.000 0.933 263 S CB 0.976 64.144 63.200 -0.052 0.000 1.182 263 S HN 1.275 nan 8.310 nan 0.000 0.459 275 Q N 0.210 120.040 119.800 0.049 0.000 2.337 275 Q HA 0.543 4.883 4.340 0.000 0.000 0.270 275 Q C 0.591 176.614 176.000 0.039 0.000 1.043 275 Q CA -0.481 55.348 55.803 0.045 0.000 0.794 275 Q CB 2.581 31.345 28.738 0.042 0.000 1.281 275 Q HN 0.561 nan 8.270 nan 0.000 0.446 276 S N 1.069 116.783 115.700 0.023 0.000 2.468 276 S HA -0.018 4.452 4.470 0.000 0.000 0.226 276 S C 0.849 175.429 174.600 -0.033 0.000 1.051 276 S CA 0.460 58.658 58.200 -0.004 0.000 0.943 276 S CB 0.089 63.273 63.200 -0.026 0.000 0.810 276 S HN 0.741 nan 8.310 nan 0.000 0.509 277 N N 1.787 120.460 118.700 -0.044 0.000 2.365 277 N HA 0.543 5.284 4.740 0.000 0.000 0.257 277 N C -0.444 175.064 175.510 -0.003 0.000 1.287 277 N CA 0.020 53.038 53.050 -0.053 0.000 0.882 277 N CB 0.759 39.163 38.487 -0.139 0.000 1.250 277 N HN 0.522 nan 8.380 nan 0.000 0.507 278 A N -0.900 121.928 122.820 0.015 0.000 2.594 278 A HA 0.875 5.195 4.320 0.000 0.000 0.295 278 A C 0.232 177.835 177.584 0.032 0.000 1.071 278 A CA -0.195 51.858 52.037 0.026 0.000 0.685 278 A CB 1.070 20.090 19.000 0.033 0.000 1.285 278 A HN 0.897 nan 8.150 nan 0.000 0.405 279 G N 0.683 109.502 108.800 0.032 0.000 2.631 279 G HA2 0.246 4.206 3.960 0.000 0.000 0.504 279 G HA3 0.246 4.206 3.960 0.000 0.000 0.504 279 G C -2.723 172.200 174.900 0.039 0.000 1.306 279 G CA -0.204 44.918 45.100 0.036 0.000 0.897 279 G HN 1.189 nan 8.290 nan 0.000 0.520 280 P HA 0.509 nan 4.420 nan 0.000 0.279 280 P C -0.210 177.129 177.300 0.065 0.000 1.276 280 P CA -0.804 62.324 63.100 0.047 0.000 0.801 280 P CB 0.800 32.529 31.700 0.047 0.000 1.127 281 R N 1.210 121.749 120.500 0.064 0.000 2.421 281 R HA 0.231 4.571 4.340 0.000 0.000 0.305 281 R C -1.936 174.460 176.300 0.159 0.000 1.039 281 R CA -0.964 55.193 56.100 0.095 0.000 1.003 281 R CB -0.689 29.635 30.300 0.040 0.000 0.959 281 R HN 0.328 nan 8.270 nan 0.000 0.427 282 P HA -0.004 nan 4.420 nan 0.000 0.274 282 P C -1.080 176.410 177.300 0.317 0.000 1.237 282 P CA -0.237 63.004 63.100 0.234 0.000 0.793 282 P CB 0.498 32.322 31.700 0.206 0.000 0.977 283 H N 2.138 121.288 119.070 0.133 0.000 2.683 283 H HA 0.107 4.663 4.556 0.000 0.000 0.339 283 H C 1.321 176.663 175.328 0.024 0.000 1.081 283 H CA -0.036 56.076 56.048 0.107 0.000 1.432 283 H CB 0.764 30.556 29.762 0.050 0.000 1.462 283 H HN 0.431 nan 8.280 nan 0.000 0.557 284 I N 3.866 124.324 120.570 -0.186 0.000 2.300 284 I HA -0.249 3.921 4.170 0.000 0.000 0.252 284 I C 2.072 178.198 176.117 0.015 0.000 1.119 284 I CA 1.769 62.930 61.300 -0.232 0.000 1.384 284 I CB -0.329 37.555 38.000 -0.194 0.000 1.062 284 I HN 0.809 nan 8.210 nan 0.000 0.426 285 G N -0.357 108.637 108.800 0.323 0.000 2.498 285 G HA2 -0.213 3.747 3.960 0.000 0.000 0.219 285 G HA3 -0.213 3.747 3.960 0.000 0.000 0.219 285 G C 0.975 175.921 174.900 0.076 0.000 1.119 285 G CA 0.866 46.093 45.100 0.213 0.000 0.766 285 G HN 0.419 nan 8.290 nan 0.000 0.552 286 D N -0.033 120.420 120.400 0.088 0.000 2.363 286 D HA 0.110 4.750 4.640 0.000 0.000 0.214 286 D C 1.454 177.751 176.300 -0.006 0.000 1.093 286 D CA 0.379 54.395 54.000 0.028 0.000 0.837 286 D CB 0.505 41.334 40.800 0.050 0.000 0.948 286 D HN 0.414 nan 8.370 nan 0.000 0.507 287 T N -2.936 111.598 114.554 -0.034 0.000 2.922 287 T HA 0.409 4.759 4.350 0.000 0.000 0.281 287 T C 1.411 176.044 174.700 -0.110 0.000 1.005 287 T CA -0.711 61.340 62.100 -0.082 0.000 0.982 287 T CB 1.143 69.932 68.868 -0.132 0.000 1.158 287 T HN -0.158 nan 8.240 nan 0.000 0.566 288 L N -0.484 120.602 121.223 -0.229 0.000 2.376 288 L HA 0.096 4.436 4.340 0.000 0.000 0.219 288 L C 2.143 178.921 176.870 -0.154 0.000 1.133 288 L CA 0.752 55.452 54.840 -0.234 0.000 0.816 288 L CB -0.610 41.298 42.059 -0.251 0.000 0.933 288 L HN 0.601 nan 8.230 nan 0.000 0.449 289 F N 0.120 120.117 119.950 0.078 0.000 2.202 289 F HA -0.258 4.270 4.527 0.001 0.000 0.301 289 F C 2.862 178.748 175.800 0.144 0.000 1.082 289 F CA 1.711 59.832 58.000 0.202 0.000 1.313 289 F CB -1.343 37.758 39.000 0.169 0.000 1.024 289 F HN 0.210 nan 8.300 nan 0.000 0.495 290 T N -1.715 112.907 114.554 0.113 0.000 2.962 290 T HA -0.118 4.232 4.350 0.000 0.000 0.270 290 T C 1.917 176.554 174.700 -0.106 0.000 1.088 290 T CA 0.933 63.010 62.100 -0.039 0.000 1.127 290 T CB -0.708 68.122 68.868 -0.064 0.000 0.883 290 T HN 0.334 nan 8.240 nan 0.000 0.493 291 L N -0.768 120.292 121.223 -0.271 0.000 2.141 291 L HA 0.146 4.486 4.340 0.000 0.000 0.209 291 L C 1.307 177.891 176.870 -0.476 0.000 1.094 291 L CA 0.882 55.465 54.840 -0.429 0.000 0.763 291 L CB -0.549 41.030 42.059 -0.799 0.000 0.908 291 L HN 0.230 nan 8.230 nan 0.000 0.437 292 F N -0.395 119.587 119.950 0.052 0.000 2.757 292 F HA 0.125 4.652 4.527 0.000 0.000 0.292 292 F C 1.845 177.766 175.800 0.200 0.000 1.204 292 F CA 0.148 58.170 58.000 0.038 0.000 1.417 292 F CB -0.676 38.337 39.000 0.022 0.000 1.001 292 F HN -0.099 nan 8.300 nan 0.000 0.508 293 R N 0.275 120.911 120.500 0.227 0.000 2.397 293 R HA 0.422 4.762 4.340 0.000 0.000 0.241 293 R C 0.945 177.334 176.300 0.148 0.000 0.914 293 R CA -0.154 56.083 56.100 0.228 0.000 1.071 293 R CB 0.180 30.493 30.300 0.021 0.000 1.116 293 R HN 0.234 nan 8.270 nan 0.000 0.524 294 A N 1.760 124.650 122.820 0.116 0.000 2.586 294 A HA 0.043 4.363 4.320 0.000 0.000 0.231 294 A C -1.545 176.084 177.584 0.075 0.000 1.055 294 A CA -0.820 51.275 52.037 0.097 0.000 0.756 294 A CB 0.074 19.132 19.000 0.096 0.000 0.988 294 A HN 0.102 nan 8.150 nan 0.000 0.509 295 P HA -0.116 nan 4.420 nan 0.000 0.220 295 P C 0.740 178.084 177.300 0.074 0.000 1.148 295 P CA 1.376 64.516 63.100 0.066 0.000 0.803 295 P CB 0.102 31.835 31.700 0.055 0.000 0.782 296 E N -0.127 120.102 120.200 0.048 0.000 2.153 296 E HA -0.107 4.243 4.350 0.000 0.000 0.194 296 E C 1.815 178.443 176.600 0.047 0.000 0.988 296 E CA 0.976 57.397 56.400 0.035 0.000 0.811 296 E CB -0.910 28.770 29.700 -0.034 0.000 0.746 296 E HN 0.298 nan 8.360 nan 0.000 0.466 297 L N -0.141 121.059 121.223 -0.039 0.000 2.567 297 L HA 0.136 4.476 4.340 0.000 0.000 0.225 297 L C -0.097 176.906 176.870 0.220 0.000 1.119 297 L CA -0.371 54.452 54.840 -0.029 0.000 0.871 297 L CB 0.068 41.972 42.059 -0.258 0.000 1.036 297 L HN 0.067 nan 8.230 nan 0.000 0.459 298 L N 0.835 122.130 121.223 0.120 0.000 2.276 298 L HA 0.441 4.782 4.340 0.000 0.000 0.286 298 L C 0.642 177.386 176.870 -0.210 0.000 1.061 298 L CA -0.047 54.783 54.840 -0.017 0.000 0.807 298 L CB 1.088 43.175 42.059 0.047 0.000 1.177 298 L HN -0.046 nan 8.230 nan 0.000 0.429 299 A N 5.650 128.099 122.820 -0.618 0.000 2.327 299 A HA 0.495 4.815 4.320 0.000 0.000 0.255 299 A C -1.479 175.968 177.584 -0.230 0.000 1.099 299 A CA -0.879 50.698 52.037 -0.767 0.000 0.801 299 A CB -0.388 18.079 19.000 -0.888 0.000 1.062 299 A HN 0.732 nan 8.150 nan 0.000 0.496 300 P HA -0.145 nan 4.420 nan 0.000 0.222 300 P C 0.640 177.919 177.300 -0.035 0.000 1.142 300 P CA 1.509 64.593 63.100 -0.027 0.000 0.788 300 P CB -0.045 31.661 31.700 0.010 0.000 0.767 301 N N -1.540 117.123 118.700 -0.063 0.000 2.398 301 N HA 0.055 4.796 4.740 0.000 0.000 0.188 301 N C 1.350 176.846 175.510 -0.023 0.000 1.122 301 N CA 0.906 53.932 53.050 -0.039 0.000 0.866 301 N CB -0.702 37.757 38.487 -0.046 0.000 0.970 301 N HN 0.197 nan 8.380 nan 0.000 0.462 302 G N -0.540 108.243 108.800 -0.028 0.000 2.234 302 G HA2 -0.235 3.725 3.960 0.000 0.000 0.235 302 G HA3 -0.235 3.725 3.960 0.000 0.000 0.235 302 G C -0.512 174.422 174.900 0.056 0.000 0.997 302 G CA 0.214 45.326 45.100 0.021 0.000 0.623 302 G HN 0.454 nan 8.290 nan 0.000 0.514 303 D N 0.353 120.748 120.400 -0.007 0.000 2.294 303 D HA 0.548 5.188 4.640 0.000 0.000 0.250 303 D C 1.088 177.321 176.300 -0.111 0.000 1.058 303 D CA -0.502 53.492 54.000 -0.009 0.000 0.950 303 D CB 1.019 41.781 40.800 -0.063 0.000 1.158 303 D HN 0.244 nan 8.370 nan 0.000 0.453 304 L N 1.799 122.956 121.223 -0.110 0.000 2.485 304 L HA -0.024 4.316 4.340 0.000 0.000 0.275 304 L C 0.164 176.952 176.870 -0.137 0.000 1.207 304 L CA -0.006 54.772 54.840 -0.104 0.000 0.855 304 L CB 0.119 42.049 42.059 -0.215 0.000 1.114 304 L HN 0.297 nan 8.230 nan 0.000 0.485 305 Y N 2.725 123.048 120.300 0.040 0.000 2.457 305 Y HA -0.068 4.482 4.550 0.000 0.000 0.341 305 Y C 1.671 177.364 175.900 -0.344 0.000 1.240 305 Y CA 0.069 58.096 58.100 -0.121 0.000 1.437 305 Y CB 0.234 38.631 38.460 -0.104 0.000 1.328 305 Y HN 0.547 nan 8.280 nan 0.000 0.588 306 N N 0.805 119.275 118.700 -0.385 0.000 2.223 306 N HA -0.150 4.590 4.740 0.000 0.000 0.185 306 N C 1.774 176.538 175.510 -1.243 0.000 1.016 306 N CA 1.540 54.024 53.050 -0.944 0.000 0.863 306 N CB -0.237 37.530 38.487 -1.201 0.000 0.983 306 N HN 0.487 nan 8.380 nan 0.000 0.429 307 V N 0.589 119.991 119.914 -0.853 0.000 2.255 307 V HA -0.230 3.891 4.120 0.000 0.000 0.247 307 V C 1.953 177.800 176.094 -0.412 0.000 1.051 307 V CA 1.634 63.591 62.300 -0.572 0.000 1.018 307 V CB -1.174 30.204 31.823 -0.742 0.000 0.641 307 V HN 0.036 nan 8.190 nan 0.000 0.445 308 F N 1.511 121.373 119.950 -0.148 0.000 2.234 308 F HA 0.122 4.650 4.527 0.000 0.000 0.299 308 F C 2.567 178.236 175.800 -0.218 0.000 1.087 308 F CA 0.781 58.687 58.000 -0.157 0.000 1.340 308 F CB -1.377 37.554 39.000 -0.116 0.000 1.031 308 F HN 0.107 nan 8.300 nan 0.000 0.500 309 A N -0.004 122.747 122.820 -0.114 0.000 1.902 309 A HA -0.171 4.149 4.320 0.000 0.000 0.217 309 A C 1.976 179.643 177.584 0.138 0.000 1.181 309 A CA 1.384 53.397 52.037 -0.040 0.000 0.623 309 A CB -1.203 17.748 19.000 -0.081 0.000 0.818 309 A HN 0.488 nan 8.150 nan 0.000 0.443 310 W N -0.483 120.855 121.300 0.062 0.000 2.465 310 W HA 0.100 4.760 4.660 0.000 0.000 0.268 310 W C 2.592 179.115 176.519 0.007 0.000 1.242 310 W CA 0.489 57.864 57.345 0.049 0.000 1.248 310 W CB -1.019 28.439 29.460 -0.003 0.000 1.118 310 W HN 0.478 nan 8.180 nan 0.000 0.587 311 A N 0.129 123.038 122.820 0.150 0.000 1.929 311 A HA -0.069 4.251 4.320 0.000 0.000 0.216 311 A C 2.107 179.641 177.584 -0.082 0.000 1.176 311 A CA 0.948 52.996 52.037 0.020 0.000 0.628 311 A CB -0.849 18.134 19.000 -0.027 0.000 0.816 311 A HN 0.188 nan 8.150 nan 0.000 0.444 312 L N -0.417 120.700 121.223 -0.177 0.000 2.141 312 L HA -0.142 4.198 4.340 0.000 0.000 0.209 312 L C 1.699 178.563 176.870 -0.010 0.000 1.094 312 L CA 1.087 55.724 54.840 -0.337 0.000 0.763 312 L CB -0.599 40.850 42.059 -1.018 0.000 0.908 312 L HN 0.304 nan 8.230 nan 0.000 0.437 313 D N -0.218 120.334 120.400 0.253 0.000 2.144 313 D HA -0.118 4.523 4.640 0.000 0.000 0.200 313 D C 2.345 178.779 176.300 0.222 0.000 0.978 313 D CA 0.966 55.203 54.000 0.394 0.000 0.833 313 D CB -0.018 41.019 40.800 0.395 0.000 0.961 313 D HN 0.113 nan 8.370 nan 0.000 0.470 314 V N 1.250 121.246 119.914 0.137 0.000 2.358 314 V HA -0.197 3.923 4.120 0.000 0.000 0.246 314 V C 2.503 178.634 176.094 0.061 0.000 1.047 314 V CA 0.930 63.278 62.300 0.080 0.000 1.035 314 V CB -0.452 31.401 31.823 0.049 0.000 0.658 314 V HN 0.124 nan 8.190 nan 0.000 0.452 315 L N 0.836 122.075 121.223 0.026 0.000 2.127 315 L HA -0.148 4.192 4.340 0.000 0.000 0.211 315 L C 2.362 179.269 176.870 0.062 0.000 1.089 315 L CA 2.346 57.177 54.840 -0.015 0.000 0.757 315 L CB -0.753 41.224 42.059 -0.137 0.000 0.899 315 L HN 0.236 nan 8.230 nan 0.000 0.434 316 A N -0.598 122.341 122.820 0.197 0.000 1.872 316 A HA -0.194 4.127 4.320 0.000 0.000 0.214 316 A C 2.325 180.011 177.584 0.170 0.000 1.187 316 A CA 1.632 53.843 52.037 0.289 0.000 0.614 316 A CB -0.565 18.703 19.000 0.447 0.000 0.826 316 A HN 0.419 nan 8.150 nan 0.000 0.442 317 K N -0.030 120.452 120.400 0.136 0.000 2.097 317 K HA -0.095 4.225 4.320 0.000 0.000 0.206 317 K C 2.032 178.660 176.600 0.046 0.000 1.049 317 K CA 1.373 57.710 56.287 0.084 0.000 0.933 317 K CB -0.197 32.349 32.500 0.077 0.000 0.717 317 K HN 0.298 nan 8.250 nan 0.000 0.442 318 R N 0.325 120.847 120.500 0.038 0.000 2.073 318 R HA 0.021 4.362 4.340 0.000 0.000 0.229 318 R C 2.326 178.613 176.300 -0.022 0.000 1.120 318 R CA 1.403 57.508 56.100 0.008 0.000 0.967 318 R CB -0.658 29.648 30.300 0.010 0.000 0.862 318 R HN 0.307 nan 8.270 nan 0.000 0.436 319 L N 1.010 122.224 121.223 -0.014 0.000 2.179 319 L HA 0.018 4.358 4.340 0.000 0.000 0.208 319 L C 2.714 179.564 176.870 -0.034 0.000 1.096 319 L CA 0.785 55.600 54.840 -0.042 0.000 0.779 319 L CB -0.578 41.463 42.059 -0.030 0.000 0.922 319 L HN 0.170 nan 8.230 nan 0.000 0.443 320 R N 1.142 121.649 120.500 0.012 0.000 2.117 320 R HA -0.161 4.179 4.340 0.000 0.000 0.243 320 R C 1.909 178.179 176.300 -0.051 0.000 1.143 320 R CA 1.948 58.054 56.100 0.010 0.000 0.968 320 R CB -0.734 29.596 30.300 0.050 0.000 0.863 320 R HN 0.411 nan 8.270 nan 0.000 0.444 321 S N -0.315 115.335 115.700 -0.083 0.000 2.605 321 S HA 0.221 4.691 4.470 0.000 0.000 0.217 321 S C 0.800 175.199 174.600 -0.334 0.000 0.958 321 S CA -0.583 57.526 58.200 -0.152 0.000 0.919 321 S CB -0.009 63.139 63.200 -0.087 0.000 0.780 321 S HN 0.187 nan 8.310 nan 0.000 0.507 322 M N 2.656 122.083 119.600 -0.289 0.000 2.255 322 M HA 0.275 4.755 4.480 0.000 0.000 0.336 322 M C -0.255 175.784 176.300 -0.434 0.000 1.135 322 M CA -0.110 54.978 55.300 -0.352 0.000 1.145 322 M CB 0.542 33.002 32.600 -0.232 0.000 1.473 322 M HN 0.240 nan 8.290 nan 0.000 0.462 323 H N 2.050 121.076 119.070 -0.074 0.000 2.673 323 H HA 0.399 4.955 4.556 0.000 0.000 0.293 323 H C -1.032 174.100 175.328 -0.326 0.000 1.065 323 H CA -0.439 55.497 56.048 -0.187 0.000 1.236 323 H CB 0.253 29.977 29.762 -0.063 0.000 1.389 323 H HN 0.323 nan 8.280 nan 0.000 0.481 324 V N 4.383 124.102 119.914 -0.325 0.000 2.539 324 V HA 0.387 4.507 4.120 0.000 0.000 0.292 324 V C -0.181 175.583 176.094 -0.551 0.000 1.045 324 V CA -0.521 61.619 62.300 -0.267 0.000 0.945 324 V CB 0.889 32.651 31.823 -0.103 0.000 0.993 324 V HN 0.418 nan 8.190 nan 0.000 0.464 325 F N 3.139 123.134 119.950 0.076 0.000 2.588 325 F HA 0.640 5.167 4.527 0.000 0.000 0.310 325 F C -0.389 175.442 175.800 0.053 0.000 1.082 325 F CA -0.950 57.084 58.000 0.057 0.000 0.929 325 F CB 1.743 40.770 39.000 0.045 0.000 1.254 325 F HN 0.143 nan 8.300 nan 0.000 0.455 326 I N 3.720 124.422 120.570 0.219 0.000 2.354 326 I HA 0.339 4.509 4.170 0.000 0.000 0.292 326 I C -0.800 175.369 176.117 0.086 0.000 0.989 326 I CA -0.765 60.618 61.300 0.138 0.000 1.188 326 I CB 1.391 39.450 38.000 0.098 0.000 1.342 326 I HN 0.388 nan 8.210 nan 0.000 0.457 327 L N 6.442 127.690 121.223 0.041 0.000 2.280 327 L HA 0.419 4.760 4.340 0.000 0.000 0.287 327 L C -0.164 176.602 176.870 -0.174 0.000 1.023 327 L CA -0.198 54.566 54.840 -0.127 0.000 0.819 327 L CB 0.980 42.865 42.059 -0.290 0.000 1.212 327 L HN 0.416 nan 8.230 nan 0.000 0.420 328 D N 3.617 123.931 120.400 -0.144 0.000 2.367 328 D HA -0.032 4.608 4.640 0.000 0.000 0.255 328 D C 0.279 176.489 176.300 -0.150 0.000 1.300 328 D CA 0.388 54.339 54.000 -0.081 0.000 0.959 328 D CB 0.220 40.993 40.800 -0.045 0.000 1.064 328 D HN 0.526 nan 8.370 nan 0.000 0.509 329 Y N 1.265 121.547 120.300 -0.031 0.000 2.578 329 Y HA 0.011 4.561 4.550 0.000 0.000 0.297 329 Y C 1.142 177.015 175.900 -0.045 0.000 1.176 329 Y CA 0.071 58.143 58.100 -0.046 0.000 1.315 329 Y CB 0.230 38.643 38.460 -0.078 0.000 1.031 329 Y HN 0.316 nan 8.280 nan 0.000 0.524 330 D N 1.574 122.021 120.400 0.077 0.000 2.713 330 D HA 0.086 4.726 4.640 0.000 0.000 0.229 330 D C -0.215 176.098 176.300 0.021 0.000 1.136 330 D CA 0.031 54.058 54.000 0.045 0.000 1.010 330 D CB -0.504 40.317 40.800 0.035 0.000 1.084 330 D HN 0.521 nan 8.370 nan 0.000 0.495 331 Q N -1.245 118.567 119.800 0.020 0.000 2.832 331 Q HA 0.331 4.671 4.340 0.000 0.000 0.322 331 Q C -0.832 175.173 176.000 0.009 0.000 0.842 331 Q CA -1.049 54.755 55.803 0.003 0.000 0.780 331 Q CB 0.109 28.836 28.738 -0.019 0.000 1.411 331 Q HN 0.093 nan 8.270 nan 0.000 0.490 332 S N -0.682 115.019 115.700 0.000 0.000 2.614 332 S HA 0.302 4.772 4.470 0.000 0.000 0.265 332 S C -1.892 172.710 174.600 0.003 0.000 1.303 332 S CA -0.509 57.694 58.200 0.004 0.000 1.000 332 S CB 0.694 63.893 63.200 -0.002 0.000 0.935 332 S HN 0.531 nan 8.310 nan 0.000 0.551 333 P HA -0.109 nan 4.420 nan 0.000 0.214 333 P C 1.605 178.899 177.300 -0.011 0.000 1.163 333 P CA 2.203 65.309 63.100 0.010 0.000 0.889 333 P CB -0.303 31.404 31.700 0.012 0.000 0.790 334 A N -0.552 122.259 122.820 -0.016 0.000 1.969 334 A HA -0.043 4.277 4.320 0.000 0.000 0.218 334 A C 2.463 180.025 177.584 -0.036 0.000 1.169 334 A CA 1.920 53.941 52.037 -0.026 0.000 0.635 334 A CB -1.816 17.171 19.000 -0.022 0.000 0.810 334 A HN 0.281 nan 8.150 nan 0.000 0.445 335 G N -0.530 108.250 108.800 -0.033 0.000 2.459 335 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 335 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 335 G C 1.617 176.474 174.900 -0.071 0.000 1.183 335 G CA 1.343 46.416 45.100 -0.044 0.000 0.776 335 G HN 0.512 nan 8.290 nan 0.000 0.552 336 C N -0.046 119.206 119.300 -0.080 0.000 2.393 336 C HA -0.039 4.421 4.460 0.000 0.000 0.276 336 C C 2.821 177.730 174.990 -0.134 0.000 1.215 336 C CA 1.037 59.969 59.018 -0.144 0.000 1.743 336 C CB -1.016 26.647 27.740 -0.128 0.000 2.044 336 C HN 0.581 nan 8.230 nan 0.000 0.464 337 R N 1.093 121.540 120.500 -0.087 0.000 2.115 337 R HA -0.193 4.147 4.340 0.000 0.000 0.239 337 R C 1.772 178.021 176.300 -0.086 0.000 1.133 337 R CA 2.477 58.529 56.100 -0.081 0.000 0.935 337 R CB -0.578 29.686 30.300 -0.061 0.000 0.853 337 R HN 0.520 nan 8.270 nan 0.000 0.433 338 D N 0.214 120.570 120.400 -0.074 0.000 2.097 338 D HA -0.150 4.490 4.640 0.000 0.000 0.195 338 D C 1.847 178.097 176.300 -0.084 0.000 0.989 338 D CA 1.533 55.491 54.000 -0.070 0.000 0.827 338 D CB -0.486 40.281 40.800 -0.056 0.000 0.966 338 D HN 0.432 nan 8.370 nan 0.000 0.456 339 A N 1.212 123.975 122.820 -0.096 0.000 1.884 339 A HA -0.213 4.107 4.320 0.000 0.000 0.219 339 A C 2.203 179.711 177.584 -0.126 0.000 1.197 339 A CA 1.586 53.557 52.037 -0.110 0.000 0.637 339 A CB -0.925 17.993 19.000 -0.137 0.000 0.827 339 A HN 0.263 nan 8.150 nan 0.000 0.450 340 L N -0.937 120.199 121.223 -0.144 0.000 2.046 340 L HA -0.118 4.222 4.340 0.000 0.000 0.208 340 L C 2.256 179.048 176.870 -0.130 0.000 1.077 340 L CA 2.117 56.872 54.840 -0.141 0.000 0.747 340 L CB -0.742 41.238 42.059 -0.131 0.000 0.896 340 L HN 0.353 nan 8.230 nan 0.000 0.432 341 L N -0.450 120.707 121.223 -0.110 0.000 2.012 341 L HA -0.250 4.090 4.340 0.000 0.000 0.210 341 L C 2.637 179.444 176.870 -0.106 0.000 1.073 341 L CA 2.015 56.795 54.840 -0.100 0.000 0.748 341 L CB -0.957 41.054 42.059 -0.081 0.000 0.891 341 L HN 0.498 nan 8.230 nan 0.000 0.431 342 Q N -0.716 119.026 119.800 -0.097 0.000 2.061 342 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 342 Q C 2.307 178.234 176.000 -0.122 0.000 0.984 342 Q CA 2.006 57.755 55.803 -0.090 0.000 0.846 342 Q CB -0.477 28.219 28.738 -0.071 0.000 0.902 342 Q HN 0.459 nan 8.270 nan 0.000 0.421 343 L N 0.928 122.058 121.223 -0.155 0.000 2.081 343 L HA -0.198 4.142 4.340 0.000 0.000 0.212 343 L C 2.684 179.328 176.870 -0.377 0.000 1.080 343 L CA 2.415 57.103 54.840 -0.253 0.000 0.754 343 L CB -1.362 40.540 42.059 -0.262 0.000 0.893 343 L HN 0.463 nan 8.230 nan 0.000 0.433 344 T N -5.225 109.160 114.554 -0.281 0.000 2.803 344 T HA -0.204 4.146 4.350 0.000 0.000 0.269 344 T C 2.107 176.680 174.700 -0.211 0.000 1.052 344 T CA 1.477 63.420 62.100 -0.261 0.000 1.136 344 T CB -0.636 68.135 68.868 -0.162 0.000 0.864 344 T HN 0.238 nan 8.240 nan 0.000 0.467 345 S N 1.478 117.082 115.700 -0.159 0.000 2.380 345 S HA -0.010 4.460 4.470 0.000 0.000 0.229 345 S C 2.004 176.549 174.600 -0.092 0.000 1.043 345 S CA 1.338 59.475 58.200 -0.105 0.000 1.038 345 S CB -0.882 62.272 63.200 -0.076 0.000 0.872 345 S HN 0.836 nan 8.310 nan 0.000 0.456 346 G N 0.296 109.030 108.800 -0.110 0.000 3.371 346 G HA2 0.364 4.324 3.960 0.000 0.000 0.248 346 G HA3 0.364 4.324 3.960 0.000 0.000 0.248 346 G C 0.044 174.954 174.900 0.015 0.000 1.161 346 G CA -0.348 44.740 45.100 -0.020 0.000 0.796 346 G HN 0.322 nan 8.290 nan 0.000 0.539 347 M N 1.234 120.770 119.600 -0.107 0.000 2.188 347 M HA 0.277 4.757 4.480 0.000 0.000 0.357 347 M C -0.200 176.081 176.300 -0.031 0.000 1.204 347 M CA -0.569 54.715 55.300 -0.028 0.000 1.095 347 M CB 2.353 34.859 32.600 -0.157 0.000 1.604 347 M HN -0.256 nan 8.290 nan 0.000 0.464 348 V N 3.861 123.728 119.914 -0.079 0.000 2.655 348 V HA 0.020 4.140 4.120 0.000 0.000 0.300 348 V C 0.265 176.347 176.094 -0.020 0.000 1.044 348 V CA -0.007 62.221 62.300 -0.119 0.000 1.095 348 V CB 0.342 31.975 31.823 -0.318 0.000 0.952 348 V HN 0.823 nan 8.190 nan 0.000 0.485 349 Q N 2.230 122.011 119.800 -0.033 0.000 2.240 349 Q HA 0.734 5.074 4.340 0.000 0.000 0.260 349 Q C -0.097 175.874 176.000 -0.049 0.000 1.018 349 Q CA -0.695 55.089 55.803 -0.031 0.000 0.898 349 Q CB 2.260 30.958 28.738 -0.067 0.000 1.301 349 Q HN 0.928 nan 8.270 nan 0.000 0.469 350 T N -2.907 111.616 114.554 -0.051 0.000 2.883 350 T HA 0.400 4.750 4.350 0.000 0.000 0.296 350 T C -0.678 173.958 174.700 -0.108 0.000 1.117 350 T CA -0.908 61.155 62.100 -0.061 0.000 1.006 350 T CB 1.189 70.093 68.868 0.059 0.000 1.191 350 T HN 0.442 nan 8.240 nan 0.000 0.508 351 H N 0.170 119.276 119.070 0.060 0.000 2.505 351 H HA 0.543 5.100 4.556 0.000 0.000 0.351 351 H C 0.593 175.961 175.328 0.066 0.000 1.151 351 H CA -0.321 55.759 56.048 0.054 0.000 1.339 351 H CB 1.665 31.454 29.762 0.046 0.000 1.483 351 H HN 0.723 nan 8.280 nan 0.000 0.558 352 V N -0.135 119.898 119.914 0.198 0.000 3.036 352 V HA 0.167 4.288 4.120 0.000 0.000 0.308 352 V C 1.375 177.554 176.094 0.141 0.000 1.070 352 V CA -0.174 62.222 62.300 0.160 0.000 1.056 352 V CB 1.153 33.061 31.823 0.142 0.000 1.084 352 V HN 0.970 nan 8.190 nan 0.000 0.471 353 T N -1.145 113.484 114.554 0.124 0.000 3.014 353 T HA 0.113 4.463 4.350 0.000 0.000 0.263 353 T C 0.815 175.547 174.700 0.054 0.000 1.078 353 T CA 0.898 63.039 62.100 0.069 0.000 1.135 353 T CB -0.451 68.433 68.868 0.026 0.000 0.895 353 T HN 1.220 nan 8.240 nan 0.000 0.480 354 T N -1.403 113.199 114.554 0.081 0.000 2.907 354 T HA 0.566 4.916 4.350 0.000 0.000 0.290 354 T C -2.319 172.428 174.700 0.079 0.000 1.066 354 T CA -1.869 60.270 62.100 0.066 0.000 1.012 354 T CB 2.172 71.076 68.868 0.061 0.000 1.184 354 T HN -0.201 nan 8.240 nan 0.000 0.522 355 P HA 0.103 nan 4.420 nan 0.000 0.217 355 P C 1.454 178.788 177.300 0.057 0.000 1.151 355 P CA 1.019 64.149 63.100 0.051 0.000 0.828 355 P CB -0.450 31.272 31.700 0.036 0.000 0.788 356 G N -0.456 108.384 108.800 0.066 0.000 3.124 356 G HA2 -0.011 3.950 3.960 0.000 0.000 0.212 356 G HA3 -0.011 3.950 3.960 0.000 0.000 0.212 356 G C 1.350 176.305 174.900 0.092 0.000 1.181 356 G CA 0.037 45.177 45.100 0.067 0.000 0.803 356 G HN 0.164 nan 8.290 nan 0.000 0.529 357 S N 0.538 116.315 115.700 0.128 0.000 2.371 357 S HA -0.031 4.439 4.470 0.000 0.000 0.224 357 S C 2.333 176.923 174.600 -0.017 0.000 1.029 357 S CA 0.257 58.548 58.200 0.150 0.000 0.978 357 S CB -0.031 63.331 63.200 0.271 0.000 0.833 357 S HN 0.274 nan 8.310 nan 0.000 0.466 358 I N 2.294 122.871 120.570 0.011 0.000 2.076 358 I HA -0.104 4.066 4.170 0.000 0.000 0.237 358 I C -0.751 175.342 176.117 -0.041 0.000 1.059 358 I CA 1.484 62.774 61.300 -0.017 0.000 1.317 358 I CB -2.908 35.093 38.000 0.002 0.000 1.037 358 I HN 0.163 nan 8.210 nan 0.000 0.398 359 P HA -0.121 nan 4.420 nan 0.000 0.215 359 P C 1.825 179.098 177.300 -0.045 0.000 1.157 359 P CA 1.897 64.982 63.100 -0.025 0.000 0.874 359 P CB -0.286 31.411 31.700 -0.005 0.000 0.790 360 T N -0.098 114.422 114.554 -0.058 0.000 2.684 360 T HA -0.160 4.190 4.350 0.000 0.000 0.267 360 T C 1.810 176.418 174.700 -0.153 0.000 1.036 360 T CA 1.304 63.349 62.100 -0.091 0.000 1.148 360 T CB -1.012 67.792 68.868 -0.106 0.000 0.863 360 T HN 0.082 nan 8.240 nan 0.000 0.436 361 I N 0.552 120.992 120.570 -0.217 0.000 2.208 361 I HA -0.212 3.958 4.170 0.000 0.000 0.245 361 I C 2.768 178.813 176.117 -0.120 0.000 1.097 361 I CA 0.820 62.007 61.300 -0.188 0.000 1.363 361 I CB -0.505 37.392 38.000 -0.172 0.000 1.051 361 I HN 0.347 nan 8.210 nan 0.000 0.413 362 C N 0.802 120.047 119.300 -0.092 0.000 2.413 362 C HA -0.190 4.270 4.460 0.000 0.000 0.277 362 C C 2.517 177.472 174.990 -0.059 0.000 1.228 362 C CA 1.050 60.024 59.018 -0.074 0.000 1.731 362 C CB -1.015 26.694 27.740 -0.052 0.000 2.042 362 C HN 0.535 nan 8.230 nan 0.000 0.468 363 D N 0.603 120.976 120.400 -0.045 0.000 2.106 363 D HA -0.143 4.497 4.640 0.000 0.000 0.191 363 D C 2.039 178.329 176.300 -0.017 0.000 0.997 363 D CA 0.932 54.917 54.000 -0.025 0.000 0.834 363 D CB -0.789 40.001 40.800 -0.016 0.000 0.956 363 D HN 0.275 nan 8.370 nan 0.000 0.448 364 L N 1.116 122.324 121.223 -0.026 0.000 1.990 364 L HA -0.223 4.117 4.340 0.000 0.000 0.213 364 L C 2.207 179.083 176.870 0.010 0.000 1.072 364 L CA 2.216 57.058 54.840 0.003 0.000 0.755 364 L CB -1.165 40.886 42.059 -0.014 0.000 0.889 364 L HN -0.012 nan 8.230 nan 0.000 0.432 365 A N 0.048 122.826 122.820 -0.070 0.000 1.877 365 A HA -0.202 4.119 4.320 0.000 0.000 0.216 365 A C 2.179 179.739 177.584 -0.040 0.000 1.186 365 A CA 1.346 53.307 52.037 -0.127 0.000 0.620 365 A CB -0.449 18.412 19.000 -0.231 0.000 0.822 365 A HN 0.479 nan 8.150 nan 0.000 0.443 366 R N -0.385 120.096 120.500 -0.031 0.000 2.083 366 R HA -0.101 4.240 4.340 0.000 0.000 0.237 366 R C 2.178 178.489 176.300 0.018 0.000 1.137 366 R CA 1.921 58.014 56.100 -0.011 0.000 0.951 366 R CB -1.770 28.521 30.300 -0.015 0.000 0.851 366 R HN 0.552 nan 8.270 nan 0.000 0.434 367 T N 1.664 116.235 114.554 0.028 0.000 2.720 367 T HA -0.160 4.190 4.350 0.000 0.000 0.268 367 T C 1.543 176.275 174.700 0.054 0.000 1.037 367 T CA 1.448 63.566 62.100 0.031 0.000 1.144 367 T CB -0.384 68.502 68.868 0.031 0.000 0.864 367 T HN 0.169 nan 8.240 nan 0.000 0.444 368 F N 2.140 122.044 119.950 -0.075 0.000 2.146 368 F HA 0.081 4.608 4.527 -0.000 0.000 0.298 368 F C 2.433 178.161 175.800 -0.120 0.000 1.096 368 F CA 0.756 58.701 58.000 -0.091 0.000 1.275 368 F CB -0.734 38.209 39.000 -0.094 0.000 1.008 368 F HN 0.139 nan 8.300 nan 0.000 0.480 369 A N 0.522 123.467 122.820 0.208 0.000 1.877 369 A HA -0.192 4.129 4.320 0.000 0.000 0.216 369 A C 2.424 180.000 177.584 -0.015 0.000 1.186 369 A CA 1.708 53.784 52.037 0.065 0.000 0.620 369 A CB -0.849 18.140 19.000 -0.018 0.000 0.822 369 A HN 0.448 nan 8.150 nan 0.000 0.443 370 R N -0.491 119.999 120.500 -0.016 0.000 2.075 370 R HA -0.135 4.205 4.340 0.000 0.000 0.232 370 R C 2.177 178.440 176.300 -0.062 0.000 1.126 370 R CA 1.767 57.847 56.100 -0.034 0.000 0.963 370 R CB -0.218 30.070 30.300 -0.021 0.000 0.858 370 R HN 0.707 nan 8.270 nan 0.000 0.435 371 E N -0.581 119.566 120.200 -0.090 0.000 2.122 371 E HA -0.094 4.256 4.350 0.000 0.000 0.190 371 E C 1.743 178.238 176.600 -0.174 0.000 0.977 371 E CA 0.911 57.240 56.400 -0.119 0.000 0.820 371 E CB 0.213 29.838 29.700 -0.124 0.000 0.770 371 E HN 0.338 nan 8.360 nan 0.000 0.462 372 M N -0.692 118.741 119.600 -0.278 0.000 2.653 372 M HA 0.194 4.674 4.480 0.000 0.000 0.259 372 M C 0.943 177.090 176.300 -0.255 0.000 1.244 372 M CA 0.233 55.326 55.300 -0.344 0.000 1.163 372 M CB 1.199 33.384 32.600 -0.691 0.000 1.309 372 M HN -0.015 nan 8.290 nan 0.000 0.509 373 G N 1.932 110.631 108.800 -0.170 0.000 2.439 373 G HA2 0.351 4.311 3.960 0.000 0.000 0.298 373 G HA3 0.351 4.311 3.960 0.000 0.000 0.298 373 G C -0.451 174.397 174.900 -0.087 0.000 1.044 373 G CA -0.067 44.962 45.100 -0.118 0.000 1.168 373 G HN 0.319 nan 8.290 nan 0.000 0.433 374 E N 0.000 120.151 120.200 -0.081 0.000 2.725 374 E HA 0.000 4.350 4.350 0.000 0.000 0.291 374 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 374 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440