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 2inv_1_B DATA FIRST_RESID 52 DATA SEQUENCE PNTYDVTTWR IKAHPEVTAQ SDIGAVINDI IADIKQRQTS PDARPGAAII DATA SEQUENCE IPPGDYDLHT QVVVDVSYLT IAGFGHGFFS RSILDNSNPT GWQNLQPGAS DATA SEQUENCE HIRVLTSPSA PQAFLVKRAG DPRLSGIVFR DFCLDGVGFT PGKNSYHNGK DATA SEQUENCE TGIEVASDND SFHITGXGFV YLEHALIVRG ADALRVNDNX IAECGNCVEL DATA SEQUENCE TGAGQATIVS GNHXGAGPDG VTLLAENHEG LLVTGNNLFP RGRSLIEFTG DATA SEQUENCE CNRCSVTSNR LQGFYPGXLR LLNGCKENLI TANHIRRTNE GYPPFIGRGN DATA SEQUENCE GLDDLYGVVH IAGDNNLISD NLFAYNVPPA NIAPAGAQPT QILIAGGDAN DATA SEQUENCE VVALNHVVSD VASQHVVLDA STTHSKVLDS GTASQITSYS SDTAIRPTP 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 52 P HA 0.000 nan 4.420 nan 0.000 0.216 52 P C 0.000 177.237 177.300 -0.105 0.000 1.155 52 P CA 0.000 63.048 63.100 -0.087 0.000 0.800 52 P CB 0.000 31.669 31.700 -0.052 0.000 0.726 53 N N -0.809 117.799 118.700 -0.153 0.000 2.708 53 N HA -0.111 4.621 4.740 -0.013 0.000 0.251 53 N C -0.677 174.767 175.510 -0.109 0.000 1.123 53 N CA 1.438 54.419 53.050 -0.116 0.000 0.739 53 N CB -0.644 37.829 38.487 -0.023 0.000 1.113 53 N HN 0.451 nan 8.380 nan 0.000 0.561 54 T N 0.274 114.695 114.554 -0.222 0.000 2.812 54 T HA 0.534 4.876 4.350 -0.013 0.000 0.282 54 T C -0.870 173.709 174.700 -0.201 0.000 0.990 54 T CA -0.333 61.702 62.100 -0.108 0.000 0.960 54 T CB 0.972 69.801 68.868 -0.065 0.000 0.948 54 T HN 0.068 nan 8.240 nan 0.000 0.438 55 Y N 0.930 121.180 120.300 -0.083 0.000 2.524 55 Y HA 0.580 5.122 4.550 -0.013 0.000 0.344 55 Y C 0.024 175.897 175.900 -0.045 0.000 1.012 55 Y CA -1.450 56.604 58.100 -0.077 0.000 1.068 55 Y CB 1.411 39.733 38.460 -0.231 0.000 1.249 55 Y HN 0.484 nan 8.280 nan 0.000 0.468 56 D N 0.931 121.440 120.400 0.181 0.000 2.492 56 D HA 0.220 4.852 4.640 -0.013 0.000 0.248 56 D C 0.820 177.191 176.300 0.119 0.000 1.101 56 D CA -0.404 53.669 54.000 0.122 0.000 0.840 56 D CB 2.254 43.133 40.800 0.131 0.000 1.209 56 D HN 0.473 nan 8.370 nan 0.000 0.524 57 V N 2.302 122.227 119.914 0.019 0.000 2.568 57 V HA -0.206 3.906 4.120 -0.013 0.000 0.253 57 V C 2.040 178.183 176.094 0.081 0.000 1.072 57 V CA 2.395 64.689 62.300 -0.009 0.000 1.084 57 V CB -1.751 29.956 31.823 -0.192 0.000 0.676 57 V HN 0.721 nan 8.190 nan 0.000 0.469 58 T N -0.894 113.719 114.554 0.099 0.000 3.035 58 T HA -0.110 4.233 4.350 -0.013 0.000 0.268 58 T C 1.673 176.462 174.700 0.149 0.000 1.109 58 T CA 1.621 63.808 62.100 0.145 0.000 1.119 58 T CB -0.742 68.224 68.868 0.163 0.000 0.900 58 T HN 0.775 nan 8.240 nan 0.000 0.503 59 T N -3.543 111.115 114.554 0.173 0.000 3.044 59 T HA 0.129 4.471 4.350 -0.013 0.000 0.250 59 T C 0.490 175.311 174.700 0.201 0.000 1.081 59 T CA -0.718 61.478 62.100 0.160 0.000 1.040 59 T CB -0.327 68.631 68.868 0.149 0.000 0.962 59 T HN 0.557 nan 8.240 nan 0.000 0.506 60 W N 5.406 126.747 121.300 0.069 0.000 2.387 60 W HA 0.395 5.047 4.660 -0.013 0.000 0.310 60 W C -0.169 176.386 176.519 0.060 0.000 1.181 60 W CA -1.132 56.261 57.345 0.081 0.000 1.333 60 W CB 0.559 30.090 29.460 0.117 0.000 1.286 60 W HN 0.253 nan 8.180 nan 0.000 0.455 61 R N 5.434 125.663 120.500 -0.451 0.000 2.404 61 R HA 0.524 4.856 4.340 -0.013 0.000 0.291 61 R C -0.591 175.451 176.300 -0.430 0.000 1.025 61 R CA -0.642 55.269 56.100 -0.314 0.000 0.991 61 R CB 1.174 31.336 30.300 -0.230 0.000 1.053 61 R HN 0.477 nan 8.270 nan 0.000 0.479 62 I N 3.904 124.409 120.570 -0.107 0.000 2.281 62 I HA 0.030 4.192 4.170 -0.013 0.000 0.293 62 I C 1.525 177.632 176.117 -0.017 0.000 1.085 62 I CA -0.290 61.018 61.300 0.014 0.000 1.257 62 I CB 1.181 39.268 38.000 0.144 0.000 1.430 62 I HN 0.872 nan 8.210 nan 0.000 0.489 63 K N 5.168 125.523 120.400 -0.075 0.000 2.077 63 K HA -0.279 4.033 4.320 -0.013 0.000 0.213 63 K C 1.862 178.429 176.600 -0.055 0.000 1.051 63 K CA 2.259 58.500 56.287 -0.076 0.000 0.929 63 K CB 0.078 32.536 32.500 -0.070 0.000 0.715 63 K HN 0.777 nan 8.250 nan 0.000 0.451 64 A N -0.325 122.489 122.820 -0.011 0.000 2.123 64 A HA -0.019 4.293 4.320 -0.013 0.000 0.214 64 A C -0.063 177.251 177.584 -0.450 0.000 1.152 64 A CA 0.736 52.686 52.037 -0.145 0.000 0.728 64 A CB -0.114 18.869 19.000 -0.029 0.000 0.814 64 A HN 0.452 nan 8.150 nan 0.000 0.464 65 H N -1.869 117.198 119.070 -0.005 0.000 2.429 65 H HA 0.295 4.843 4.556 -0.013 0.000 0.231 65 H C -2.319 173.005 175.328 -0.006 0.000 1.416 65 H CA -1.373 54.674 56.048 -0.002 0.000 1.443 65 H CB 0.683 30.451 29.762 0.010 0.000 1.591 65 H HN 0.099 nan 8.280 nan 0.000 0.507 66 P HA -0.189 nan 4.420 nan 0.000 0.217 66 P C 1.032 178.349 177.300 0.027 0.000 1.148 66 P CA 1.371 64.474 63.100 0.006 0.000 0.828 66 P CB 0.449 32.132 31.700 -0.027 0.000 0.783 67 E N -1.497 118.728 120.200 0.041 0.000 2.465 67 E HA 0.050 4.392 4.350 -0.013 0.000 0.191 67 E C -0.315 176.319 176.600 0.058 0.000 1.053 67 E CA -0.096 56.328 56.400 0.041 0.000 0.869 67 E CB 0.093 29.811 29.700 0.030 0.000 0.977 67 E HN -0.064 nan 8.360 nan 0.000 0.483 68 V N 2.617 122.578 119.914 0.078 0.000 2.299 68 V HA 0.099 4.211 4.120 -0.013 0.000 0.255 68 V C 0.543 176.688 176.094 0.086 0.000 1.100 68 V CA -0.150 62.197 62.300 0.077 0.000 0.938 68 V CB 0.072 31.941 31.823 0.076 0.000 1.139 68 V HN 0.229 nan 8.190 nan 0.000 0.490 69 T N 1.863 116.469 114.554 0.088 0.000 2.884 69 T HA 0.618 4.960 4.350 -0.013 0.000 0.277 69 T C 1.449 176.224 174.700 0.125 0.000 0.976 69 T CA 0.003 62.167 62.100 0.107 0.000 0.956 69 T CB 1.762 70.693 68.868 0.104 0.000 1.113 69 T HN 0.440 nan 8.240 nan 0.000 0.554 70 A N -0.231 122.679 122.820 0.150 0.000 1.972 70 A HA -0.071 4.242 4.320 -0.013 0.000 0.219 70 A C 2.410 180.180 177.584 0.310 0.000 1.169 70 A CA 1.365 53.497 52.037 0.159 0.000 0.635 70 A CB -1.031 18.014 19.000 0.075 0.000 0.810 70 A HN 0.881 nan 8.150 nan 0.000 0.446 71 Q N -0.115 119.852 119.800 0.278 0.000 2.079 71 Q HA -0.128 4.204 4.340 -0.013 0.000 0.200 71 Q C 2.497 178.573 176.000 0.128 0.000 0.974 71 Q CA 1.862 57.776 55.803 0.184 0.000 0.840 71 Q CB -0.212 28.578 28.738 0.085 0.000 0.898 71 Q HN 0.851 nan 8.270 nan 0.000 0.430 72 S N -0.460 115.312 115.700 0.121 0.000 2.406 72 S HA -0.050 4.412 4.470 -0.013 0.000 0.224 72 S C 0.572 175.275 174.600 0.172 0.000 1.030 72 S CA 0.712 58.985 58.200 0.121 0.000 0.958 72 S CB 0.410 63.659 63.200 0.081 0.000 0.811 72 S HN 0.156 nan 8.310 nan 0.000 0.489 73 D N -0.229 120.251 120.400 0.134 0.000 2.584 73 D HA 0.256 4.888 4.640 -0.013 0.000 0.238 73 D C 0.077 176.416 176.300 0.066 0.000 1.302 73 D CA -0.262 53.810 54.000 0.120 0.000 0.884 73 D CB 0.233 41.096 40.800 0.104 0.000 1.456 73 D HN 0.245 nan 8.370 nan 0.000 0.528 74 I N 1.217 121.817 120.570 0.051 0.000 2.700 74 I HA -0.037 4.125 4.170 -0.013 0.000 0.261 74 I C 1.788 177.879 176.117 -0.044 0.000 1.219 74 I CA 1.483 62.779 61.300 -0.007 0.000 1.463 74 I CB 0.341 38.306 38.000 -0.058 0.000 1.092 74 I HN 0.393 nan 8.210 nan 0.000 0.452 75 G N 0.255 109.022 108.800 -0.055 0.000 2.404 75 G HA2 -0.265 3.687 3.960 -0.013 0.000 0.215 75 G HA3 -0.265 3.687 3.960 -0.013 0.000 0.215 75 G C 1.746 176.610 174.900 -0.059 0.000 1.174 75 G CA 0.652 45.688 45.100 -0.106 0.000 0.780 75 G HN 0.530 nan 8.290 nan 0.000 0.537 76 A N 0.111 122.919 122.820 -0.020 0.000 1.902 76 A HA 0.053 4.365 4.320 -0.013 0.000 0.217 76 A C 2.613 180.210 177.584 0.022 0.000 1.181 76 A CA 1.916 53.949 52.037 -0.008 0.000 0.623 76 A CB -0.643 18.354 19.000 -0.006 0.000 0.818 76 A HN 0.270 nan 8.150 nan 0.000 0.443 77 V N 0.244 120.181 119.914 0.038 0.000 2.295 77 V HA -0.273 3.839 4.120 -0.013 0.000 0.246 77 V C 2.414 178.493 176.094 -0.026 0.000 1.049 77 V CA 2.096 64.444 62.300 0.081 0.000 1.024 77 V CB -0.687 31.185 31.823 0.082 0.000 0.648 77 V HN 0.582 nan 8.190 nan 0.000 0.447 78 I N 0.313 120.837 120.570 -0.078 0.000 2.315 78 I HA -0.182 3.980 4.170 -0.013 0.000 0.248 78 I C 2.354 178.388 176.117 -0.137 0.000 1.117 78 I CA 1.194 62.410 61.300 -0.141 0.000 1.404 78 I CB -0.524 37.451 38.000 -0.043 0.000 1.071 78 I HN 0.349 nan 8.210 nan 0.000 0.419 79 N N 0.804 119.461 118.700 -0.071 0.000 2.166 79 N HA -0.219 4.513 4.740 -0.013 0.000 0.186 79 N C 1.519 177.000 175.510 -0.049 0.000 1.019 79 N CA 1.564 54.582 53.050 -0.052 0.000 0.856 79 N CB -0.376 38.094 38.487 -0.028 0.000 0.993 79 N HN 0.368 nan 8.380 nan 0.000 0.426 80 D N 0.413 120.812 120.400 -0.002 0.000 2.178 80 D HA 0.036 4.668 4.640 -0.013 0.000 0.202 80 D C 2.018 178.296 176.300 -0.035 0.000 0.974 80 D CA 0.462 54.520 54.000 0.096 0.000 0.841 80 D CB 0.078 41.059 40.800 0.301 0.000 0.953 80 D HN 0.197 nan 8.370 nan 0.000 0.478 81 I N 0.061 120.402 120.570 -0.382 0.000 2.202 81 I HA -0.195 3.967 4.170 -0.013 0.000 0.242 81 I C 2.174 177.920 176.117 -0.619 0.000 1.091 81 I CA 0.700 61.435 61.300 -0.941 0.000 1.368 81 I CB -0.145 37.061 38.000 -1.324 0.000 1.058 81 I HN 0.079 nan 8.210 nan 0.000 0.410 82 I N 0.849 121.189 120.570 -0.383 0.000 2.335 82 I HA -0.299 3.863 4.170 -0.013 0.000 0.251 82 I C 2.707 178.749 176.117 -0.126 0.000 1.129 82 I CA 1.269 62.431 61.300 -0.230 0.000 1.402 82 I CB -0.465 37.456 38.000 -0.132 0.000 1.069 82 I HN 0.197 nan 8.210 nan 0.000 0.424 83 A N 0.190 122.962 122.820 -0.081 0.000 1.969 83 A HA -0.274 4.038 4.320 -0.013 0.000 0.218 83 A C 1.980 179.583 177.584 0.031 0.000 1.169 83 A CA 2.171 54.207 52.037 -0.002 0.000 0.635 83 A CB -0.586 18.439 19.000 0.040 0.000 0.810 83 A HN 0.458 nan 8.150 nan 0.000 0.445 84 D N -0.486 119.927 120.400 0.022 0.000 2.194 84 D HA -0.034 4.598 4.640 -0.013 0.000 0.204 84 D C 1.699 178.057 176.300 0.096 0.000 0.964 84 D CA 0.837 54.911 54.000 0.122 0.000 0.846 84 D CB -0.149 40.790 40.800 0.231 0.000 0.962 84 D HN 0.480 nan 8.370 nan 0.000 0.490 85 I N 0.292 120.871 120.570 0.015 0.000 2.202 85 I HA -0.210 3.952 4.170 -0.013 0.000 0.242 85 I C 2.260 178.401 176.117 0.040 0.000 1.091 85 I CA 0.978 62.305 61.300 0.045 0.000 1.368 85 I CB -0.178 37.807 38.000 -0.024 0.000 1.058 85 I HN -0.014 nan 8.210 nan 0.000 0.410 86 K N 0.204 120.615 120.400 0.019 0.000 2.148 86 K HA -0.231 4.081 4.320 -0.013 0.000 0.204 86 K C 2.082 178.707 176.600 0.041 0.000 1.050 86 K CA 1.113 57.415 56.287 0.025 0.000 0.942 86 K CB -0.165 32.344 32.500 0.015 0.000 0.724 86 K HN 0.180 nan 8.250 nan 0.000 0.446 87 Q N 1.584 121.417 119.800 0.055 0.000 2.014 87 Q HA -0.182 4.150 4.340 -0.013 0.000 0.207 87 Q C 1.909 177.947 176.000 0.063 0.000 0.993 87 Q CA 1.901 57.745 55.803 0.068 0.000 0.850 87 Q CB 0.039 28.836 28.738 0.099 0.000 0.916 87 Q HN 0.209 nan 8.270 nan 0.000 0.417 88 R N -0.507 120.036 120.500 0.072 0.000 2.075 88 R HA 0.016 4.348 4.340 -0.013 0.000 0.226 88 R C 0.522 176.851 176.300 0.049 0.000 1.114 88 R CA 1.025 57.162 56.100 0.063 0.000 0.972 88 R CB 0.022 30.366 30.300 0.075 0.000 0.869 88 R HN 0.366 nan 8.270 nan 0.000 0.437 89 Q N 1.070 120.899 119.800 0.048 0.000 2.571 89 Q HA 0.093 4.425 4.340 -0.013 0.000 0.222 89 Q C 0.206 176.229 176.000 0.038 0.000 1.167 89 Q CA -0.104 55.724 55.803 0.043 0.000 0.966 89 Q CB 1.312 30.079 28.738 0.048 0.000 1.274 89 Q HN 0.258 nan 8.270 nan 0.000 0.552 90 T N -3.066 111.508 114.554 0.035 0.000 3.057 90 T HA 0.027 4.369 4.350 -0.013 0.000 0.254 90 T C 1.041 175.758 174.700 0.029 0.000 1.094 90 T CA -0.223 61.895 62.100 0.031 0.000 1.088 90 T CB 0.486 69.372 68.868 0.029 0.000 0.934 90 T HN 0.231 nan 8.240 nan 0.000 0.497 91 S N 2.387 118.105 115.700 0.030 0.000 2.452 91 S HA 0.365 4.827 4.470 -0.013 0.000 0.284 91 S C -1.908 172.714 174.600 0.036 0.000 1.171 91 S CA -1.616 56.602 58.200 0.029 0.000 1.064 91 S CB 1.143 64.359 63.200 0.026 0.000 0.967 91 S HN -0.023 nan 8.310 nan 0.000 0.484 92 P HA -0.055 nan 4.420 nan 0.000 0.223 92 P C 0.393 177.723 177.300 0.050 0.000 1.144 92 P CA 0.914 64.040 63.100 0.042 0.000 0.783 92 P CB 0.179 31.899 31.700 0.034 0.000 0.771 93 D N -1.729 118.695 120.400 0.039 0.000 2.360 93 D HA 0.150 4.782 4.640 -0.013 0.000 0.210 93 D C 0.322 176.641 176.300 0.032 0.000 1.047 93 D CA 0.059 54.080 54.000 0.035 0.000 0.854 93 D CB -0.017 40.797 40.800 0.024 0.000 0.936 93 D HN -0.078 nan 8.370 nan 0.000 0.514 94 A N 0.568 123.410 122.820 0.037 0.000 3.258 94 A HA 0.459 4.771 4.320 -0.013 0.000 0.318 94 A C -0.168 177.445 177.584 0.048 0.000 0.990 94 A CA -0.560 51.497 52.037 0.033 0.000 0.885 94 A CB 0.183 19.197 19.000 0.024 0.000 1.090 94 A HN 0.029 nan 8.150 nan 0.000 0.479 95 R N 1.118 121.662 120.500 0.074 0.000 2.653 95 R HA 0.210 4.542 4.340 -0.013 0.000 0.269 95 R C -2.293 174.109 176.300 0.170 0.000 1.603 95 R CA -1.234 54.929 56.100 0.105 0.000 1.671 95 R CB 1.030 31.392 30.300 0.104 0.000 1.300 95 R HN 0.264 nan 8.270 nan 0.000 0.668 96 P HA -0.115 nan 4.420 nan 0.000 0.216 96 P C 0.709 178.077 177.300 0.114 0.000 1.150 96 P CA 1.451 64.566 63.100 0.026 0.000 0.837 96 P CB 0.391 32.087 31.700 -0.008 0.000 0.786 97 G N -1.512 107.363 108.800 0.125 0.000 2.451 97 G HA2 0.284 4.236 3.960 -0.013 0.000 0.208 97 G HA3 0.284 4.236 3.960 -0.013 0.000 0.208 97 G C -0.912 174.022 174.900 0.057 0.000 1.248 97 G CA -0.402 44.764 45.100 0.109 0.000 0.989 97 G HN 0.485 nan 8.290 nan 0.000 0.559 98 A N -1.747 121.092 122.820 0.030 0.000 2.540 98 A HA 1.064 5.376 4.320 -0.013 0.000 0.291 98 A C -0.389 177.194 177.584 -0.002 0.000 1.083 98 A CA 0.557 52.620 52.037 0.043 0.000 0.650 98 A CB 0.631 19.715 19.000 0.141 0.000 1.292 98 A HN 2.675 nan 8.150 nan 0.000 0.435 99 A N 0.354 123.189 122.820 0.026 0.000 2.330 99 A HA 0.742 5.054 4.320 -0.013 0.000 0.313 99 A C -0.930 176.663 177.584 0.015 0.000 1.124 99 A CA -0.283 51.740 52.037 -0.024 0.000 0.774 99 A CB 0.409 19.388 19.000 -0.036 0.000 1.198 99 A HN 0.772 nan 8.150 nan 0.000 0.465 100 I N 4.194 124.717 120.570 -0.079 0.000 2.355 100 I HA 0.284 4.446 4.170 -0.013 0.000 0.288 100 I C -0.701 175.343 176.117 -0.121 0.000 0.999 100 I CA -0.583 60.656 61.300 -0.102 0.000 1.163 100 I CB 1.269 39.137 38.000 -0.220 0.000 1.316 100 I HN 0.420 nan 8.210 nan 0.000 0.454 101 I N 7.265 127.797 120.570 -0.063 0.000 2.396 101 I HA 0.353 4.515 4.170 -0.013 0.000 0.292 101 I C 0.157 176.243 176.117 -0.052 0.000 0.999 101 I CA -0.500 60.766 61.300 -0.057 0.000 1.310 101 I CB 1.418 39.430 38.000 0.020 0.000 1.404 101 I HN 0.436 nan 8.210 nan 0.000 0.496 102 I N 7.821 128.358 120.570 -0.055 0.000 2.428 102 I HA 0.264 4.426 4.170 -0.013 0.000 0.279 102 I C -2.262 173.977 176.117 0.204 0.000 1.040 102 I CA -1.752 59.501 61.300 -0.077 0.000 1.171 102 I CB 1.374 39.214 38.000 -0.267 0.000 1.312 102 I HN 0.195 nan 8.210 nan 0.000 0.470 103 P HA 0.029 nan 4.420 nan 0.000 0.267 103 P C -2.415 175.079 177.300 0.324 0.000 1.201 103 P CA -0.681 62.603 63.100 0.306 0.000 0.775 103 P CB -0.132 31.694 31.700 0.210 0.000 0.854 104 P HA 0.211 nan 4.420 nan 0.000 0.262 104 P C 0.123 177.482 177.300 0.099 0.000 1.182 104 P CA 1.228 64.391 63.100 0.104 0.000 0.761 104 P CB 0.127 31.792 31.700 -0.058 0.000 0.795 105 G N 2.017 110.854 108.800 0.061 0.000 2.320 105 G HA2 0.168 4.120 3.960 -0.013 0.000 0.297 105 G HA3 0.168 4.120 3.960 -0.013 0.000 0.297 105 G C -2.097 172.530 174.900 -0.456 0.000 1.344 105 G CA -0.682 44.256 45.100 -0.270 0.000 0.851 105 G HN 0.272 nan 8.290 nan 0.000 0.567 106 D N 0.550 120.597 120.400 -0.589 0.000 2.329 106 D HA 0.554 5.186 4.640 -0.013 0.000 0.232 106 D C -1.052 174.865 176.300 -0.639 0.000 1.088 106 D CA 0.441 54.214 54.000 -0.378 0.000 0.835 106 D CB 1.106 41.818 40.800 -0.146 0.000 1.078 106 D HN 0.272 nan 8.370 nan 0.000 0.495 107 Y N 0.615 120.866 120.300 -0.083 0.000 2.373 107 Y HA 0.246 4.788 4.550 -0.013 0.000 0.336 107 Y C 0.089 175.915 175.900 -0.123 0.000 0.979 107 Y CA -1.153 56.906 58.100 -0.068 0.000 1.080 107 Y CB 1.509 39.949 38.460 -0.033 0.000 1.190 107 Y HN 0.066 nan 8.280 nan 0.000 0.446 108 D N 3.069 123.499 120.400 0.051 0.000 2.264 108 D HA 0.314 4.946 4.640 -0.013 0.000 0.250 108 D C -1.005 175.268 176.300 -0.046 0.000 1.113 108 D CA -0.155 53.816 54.000 -0.049 0.000 0.871 108 D CB 1.717 42.504 40.800 -0.022 0.000 1.167 108 D HN 0.503 nan 8.370 nan 0.000 0.447 109 L N 3.824 124.960 121.223 -0.145 0.000 2.316 109 L HA 0.252 4.584 4.340 -0.013 0.000 0.280 109 L C 0.645 177.397 176.870 -0.197 0.000 1.006 109 L CA -0.327 54.441 54.840 -0.121 0.000 0.836 109 L CB 0.753 42.740 42.059 -0.120 0.000 1.221 109 L HN 0.493 nan 8.230 nan 0.000 0.418 110 H N 1.672 120.720 119.070 -0.037 0.000 2.506 110 H HA 0.209 4.757 4.556 -0.013 0.000 0.289 110 H C -0.077 175.223 175.328 -0.046 0.000 1.009 110 H CA 0.205 56.235 56.048 -0.031 0.000 1.303 110 H CB 0.740 30.490 29.762 -0.021 0.000 1.453 110 H HN 0.443 nan 8.280 nan 0.000 0.526 111 T N 2.576 117.163 114.554 0.055 0.000 2.744 111 T HA 0.085 4.427 4.350 -0.013 0.000 0.291 111 T C 0.299 174.953 174.700 -0.077 0.000 0.957 111 T CA -0.412 61.682 62.100 -0.010 0.000 1.002 111 T CB 2.123 70.980 68.868 -0.018 0.000 0.919 111 T HN 0.238 nan 8.240 nan 0.000 0.468 112 Q N 3.165 122.922 119.800 -0.072 0.000 2.286 112 Q HA 0.125 4.457 4.340 -0.013 0.000 0.290 112 Q C -0.823 175.104 176.000 -0.122 0.000 1.049 112 Q CA -0.065 55.672 55.803 -0.110 0.000 0.923 112 Q CB 0.452 29.158 28.738 -0.052 0.000 1.183 112 Q HN 0.431 nan 8.270 nan 0.000 0.383 113 V N 5.340 125.127 119.914 -0.213 0.000 2.406 113 V HA 0.198 4.310 4.120 -0.013 0.000 0.272 113 V C -0.146 175.966 176.094 0.030 0.000 1.043 113 V CA -0.593 61.634 62.300 -0.121 0.000 0.915 113 V CB 1.429 33.125 31.823 -0.211 0.000 0.988 113 V HN 0.591 nan 8.190 nan 0.000 0.466 114 V N 6.373 126.316 119.914 0.048 0.000 2.333 114 V HA 0.287 4.399 4.120 -0.013 0.000 0.274 114 V C 0.046 176.201 176.094 0.100 0.000 1.028 114 V CA -0.418 61.930 62.300 0.080 0.000 0.851 114 V CB 1.654 33.503 31.823 0.044 0.000 1.000 114 V HN 0.628 nan 8.190 nan 0.000 0.456 115 V N 5.716 125.725 119.914 0.157 0.000 2.348 115 V HA 0.362 4.474 4.120 -0.013 0.000 0.270 115 V C 0.367 176.515 176.094 0.089 0.000 1.037 115 V CA -0.306 62.071 62.300 0.128 0.000 0.872 115 V CB 1.370 33.312 31.823 0.198 0.000 1.002 115 V HN 1.043 nan 8.190 nan 0.000 0.464 116 D N 3.648 124.071 120.400 0.038 0.000 2.673 116 D HA 0.118 4.750 4.640 -0.013 0.000 0.278 116 D C -0.349 175.946 176.300 -0.009 0.000 1.393 116 D CA -0.134 53.882 54.000 0.027 0.000 0.805 116 D CB 1.187 42.003 40.800 0.026 0.000 1.110 116 D HN 0.311 nan 8.370 nan 0.000 0.476 117 V N -0.073 119.817 119.914 -0.039 0.000 2.588 117 V HA 0.505 4.618 4.120 -0.013 0.000 0.304 117 V C -0.366 175.642 176.094 -0.143 0.000 1.042 117 V CA -0.404 61.853 62.300 -0.071 0.000 0.877 117 V CB 1.967 33.757 31.823 -0.054 0.000 0.996 117 V HN 0.173 nan 8.190 nan 0.000 0.425 118 S N 5.212 120.770 115.700 -0.238 0.000 2.585 118 S HA 0.431 4.893 4.470 -0.013 0.000 0.273 118 S C -0.513 173.813 174.600 -0.457 0.000 1.339 118 S CA 0.281 58.159 58.200 -0.537 0.000 1.028 118 S CB -0.003 62.597 63.200 -1.001 0.000 0.906 118 S HN 1.035 nan 8.310 nan 0.000 0.528 119 Y N -1.652 118.585 120.300 -0.104 0.000 3.929 119 Y HA -0.176 4.366 4.550 -0.013 0.000 0.225 119 Y C 0.113 175.917 175.900 -0.161 0.000 1.200 119 Y CA -0.177 57.850 58.100 -0.122 0.000 1.791 119 Y CB -2.194 36.227 38.460 -0.065 0.000 1.561 119 Y HN 0.456 nan 8.280 nan 0.000 0.657 120 L N 1.154 122.283 121.223 -0.157 0.000 2.305 120 L HA 0.458 4.791 4.340 -0.013 0.000 0.281 120 L C 0.305 176.988 176.870 -0.312 0.000 1.085 120 L CA 0.153 54.868 54.840 -0.209 0.000 0.813 120 L CB 1.362 43.269 42.059 -0.255 0.000 1.157 120 L HN 0.254 nan 8.230 nan 0.000 0.436 121 T N 6.355 120.760 114.554 -0.248 0.000 2.786 121 T HA 0.514 4.857 4.350 -0.013 0.000 0.283 121 T C -0.171 174.367 174.700 -0.270 0.000 0.992 121 T CA -0.217 61.723 62.100 -0.267 0.000 0.954 121 T CB 0.950 69.724 68.868 -0.158 0.000 0.934 121 T HN 0.367 nan 8.240 nan 0.000 0.440 122 I N 3.352 123.724 120.570 -0.330 0.000 2.382 122 I HA 0.659 4.821 4.170 -0.013 0.000 0.285 122 I C 0.093 176.161 176.117 -0.081 0.000 1.007 122 I CA -0.671 60.471 61.300 -0.264 0.000 1.142 122 I CB 1.166 38.951 38.000 -0.359 0.000 1.289 122 I HN 0.637 nan 8.210 nan 0.000 0.453 123 A N 4.454 127.210 122.820 -0.107 0.000 2.413 123 A HA 0.975 5.287 4.320 -0.013 0.000 0.307 123 A C -0.222 177.324 177.584 -0.064 0.000 1.087 123 A CA -0.450 51.576 52.037 -0.018 0.000 0.750 123 A CB 1.737 20.672 19.000 -0.107 0.000 1.296 123 A HN 0.719 nan 8.150 nan 0.000 0.423 124 G N -1.157 107.663 108.800 0.033 0.000 3.262 124 G HA2 0.570 4.522 3.960 -0.013 0.000 0.229 124 G HA3 0.570 4.522 3.960 -0.013 0.000 0.229 124 G C -0.787 174.043 174.900 -0.116 0.000 1.280 124 G CA -0.316 44.819 45.100 0.059 0.000 0.951 124 G HN 0.460 nan 8.290 nan 0.000 0.589 125 F N 0.254 120.277 119.950 0.121 0.000 2.706 125 F HA 0.540 5.059 4.527 -0.013 0.000 0.313 125 F C 1.077 176.942 175.800 0.108 0.000 1.096 125 F CA 0.052 58.110 58.000 0.097 0.000 1.219 125 F CB 1.388 40.435 39.000 0.078 0.000 1.051 125 F HN 0.711 nan 8.300 nan 0.000 0.568 126 G N -0.899 108.067 108.800 0.277 0.000 2.519 126 G HA2 0.197 4.149 3.960 -0.013 0.000 0.292 126 G HA3 0.197 4.149 3.960 -0.013 0.000 0.292 126 G C -0.212 174.809 174.900 0.203 0.000 1.507 126 G CA -0.552 44.685 45.100 0.229 0.000 0.806 126 G HN 0.149 nan 8.290 nan 0.000 0.523 127 H N -0.259 118.871 119.070 0.100 0.000 2.512 127 H HA 0.139 4.687 4.556 -0.014 0.000 0.279 127 H C 1.803 177.205 175.328 0.123 0.000 0.999 127 H CA 0.845 56.939 56.048 0.077 0.000 1.283 127 H CB -0.251 29.556 29.762 0.076 0.000 1.421 127 H HN 1.730 nan 8.280 nan 0.000 0.554 128 G N 1.760 110.282 108.800 -0.462 0.000 2.450 128 G HA2 -0.343 3.609 3.960 -0.013 0.000 0.302 128 G HA3 -0.343 3.609 3.960 -0.013 0.000 0.302 128 G C -0.139 174.664 174.900 -0.162 0.000 0.957 128 G CA 0.612 45.526 45.100 -0.310 0.000 1.005 128 G HN 0.599 nan 8.290 nan 0.000 0.514 129 F N -0.357 119.454 119.950 -0.232 0.000 2.506 129 F HA 0.623 5.142 4.527 -0.014 0.000 0.351 129 F C 0.142 176.003 175.800 0.101 0.000 1.136 129 F CA -0.611 57.417 58.000 0.046 0.000 1.298 129 F CB 0.501 39.613 39.000 0.187 0.000 1.145 129 F HN 0.195 nan 8.300 nan 0.000 0.593 130 F N 4.617 123.814 119.950 -1.255 0.000 2.623 130 F HA 0.247 4.766 4.527 -0.013 0.000 0.323 130 F C -0.942 174.196 175.800 -1.104 0.000 1.158 130 F CA -0.771 56.744 58.000 -0.807 0.000 1.030 130 F CB 1.251 39.975 39.000 -0.459 0.000 1.280 130 F HN 0.329 nan 8.300 nan 0.000 0.474 131 S N 5.994 121.064 115.700 -1.049 0.000 2.686 131 S HA 0.183 4.645 4.470 -0.013 0.000 0.324 131 S C 1.324 175.564 174.600 -0.600 0.000 1.172 131 S CA -0.104 57.758 58.200 -0.564 0.000 1.127 131 S CB -0.145 62.921 63.200 -0.223 0.000 1.338 131 S HN 0.865 nan 8.310 nan 0.000 0.547 132 R N 2.218 122.438 120.500 -0.468 0.000 2.148 132 R HA -0.049 4.283 4.340 -0.013 0.000 0.227 132 R C 2.521 178.674 176.300 -0.245 0.000 1.103 132 R CA 1.183 56.980 56.100 -0.504 0.000 0.983 132 R CB -0.338 29.181 30.300 -1.302 0.000 0.874 132 R HN 0.638 nan 8.270 nan 0.000 0.451 133 S N 0.947 116.692 115.700 0.076 0.000 2.356 133 S HA -0.106 4.356 4.470 -0.013 0.000 0.223 133 S C 1.881 176.670 174.600 0.315 0.000 1.032 133 S CA 1.107 59.553 58.200 0.409 0.000 1.005 133 S CB -0.054 63.440 63.200 0.489 0.000 0.867 133 S HN 0.213 nan 8.310 nan 0.000 0.449 134 I N 1.142 121.818 120.570 0.177 0.000 2.315 134 I HA -0.132 4.030 4.170 -0.013 0.000 0.248 134 I C 2.324 178.548 176.117 0.178 0.000 1.117 134 I CA 0.746 62.180 61.300 0.223 0.000 1.404 134 I CB -0.349 37.717 38.000 0.109 0.000 1.071 134 I HN 0.336 nan 8.210 nan 0.000 0.419 135 L N 0.874 122.132 121.223 0.059 0.000 2.017 135 L HA -0.238 4.094 4.340 -0.013 0.000 0.208 135 L C 1.920 178.707 176.870 -0.138 0.000 1.073 135 L CA 2.055 56.821 54.840 -0.123 0.000 0.745 135 L CB -0.764 41.306 42.059 0.018 0.000 0.894 135 L HN 0.155 nan 8.230 nan 0.000 0.432 136 D N -0.278 120.121 120.400 -0.002 0.000 2.309 136 D HA -0.117 4.515 4.640 -0.013 0.000 0.212 136 D C 1.069 177.386 176.300 0.028 0.000 0.968 136 D CA 0.873 54.894 54.000 0.035 0.000 0.882 136 D CB -0.087 40.810 40.800 0.161 0.000 0.918 136 D HN 0.524 nan 8.370 nan 0.000 0.503 137 N N -0.375 118.363 118.700 0.063 0.000 2.200 137 N HA 0.081 4.813 4.740 -0.013 0.000 0.224 137 N C -0.307 175.213 175.510 0.016 0.000 1.179 137 N CA 0.025 53.094 53.050 0.032 0.000 0.877 137 N CB 1.237 39.764 38.487 0.066 0.000 1.072 137 N HN -0.099 nan 8.380 nan 0.000 0.519 138 S N 0.261 115.939 115.700 -0.036 0.000 2.751 138 S HA 0.301 4.763 4.470 -0.013 0.000 0.310 138 S C -0.346 174.127 174.600 -0.212 0.000 1.128 138 S CA -0.695 57.465 58.200 -0.066 0.000 0.931 138 S CB 1.908 65.109 63.200 0.002 0.000 1.177 138 S HN 0.102 nan 8.310 nan 0.000 0.530 139 N N 1.664 120.250 118.700 -0.189 0.000 2.500 139 N HA 0.365 5.098 4.740 -0.013 0.000 0.236 139 N C -2.280 172.954 175.510 -0.459 0.000 1.022 139 N CA -2.074 50.843 53.050 -0.222 0.000 0.935 139 N CB 0.921 39.364 38.487 -0.073 0.000 1.147 139 N HN 0.106 nan 8.380 nan 0.000 0.512 140 P HA -0.050 nan 4.420 nan 0.000 0.229 140 P C -0.357 176.752 177.300 -0.319 0.000 1.150 140 P CA 0.905 63.491 63.100 -0.855 0.000 0.765 140 P CB 0.008 31.407 31.700 -0.502 0.000 0.783 141 T N 0.281 114.757 114.554 -0.129 0.000 2.822 141 T HA 0.245 4.587 4.350 -0.013 0.000 0.288 141 T C 1.490 176.292 174.700 0.169 0.000 0.991 141 T CA 1.097 63.213 62.100 0.027 0.000 1.176 141 T CB -0.360 68.523 68.868 0.024 0.000 0.951 141 T HN 0.376 nan 8.240 nan 0.000 0.526 142 G N 2.639 111.530 108.800 0.152 0.000 2.162 142 G HA2 -0.230 3.722 3.960 -0.013 0.000 0.260 142 G HA3 -0.230 3.722 3.960 -0.013 0.000 0.260 142 G C 0.028 175.081 174.900 0.256 0.000 0.976 142 G CA -0.457 44.744 45.100 0.168 0.000 0.655 142 G HN 0.679 nan 8.290 nan 0.000 0.533 143 W N 1.039 122.346 121.300 0.011 0.000 2.251 143 W HA 0.545 5.197 4.660 -0.013 0.000 0.327 143 W C 1.521 178.044 176.519 0.006 0.000 1.361 143 W CA 0.032 57.390 57.345 0.021 0.000 1.234 143 W CB 0.447 29.933 29.460 0.042 0.000 1.212 143 W HN 0.273 nan 8.180 nan 0.000 0.557 144 Q N 1.740 121.606 119.800 0.110 0.000 2.451 144 Q HA 0.046 4.378 4.340 -0.013 0.000 0.206 144 Q C -0.090 175.925 176.000 0.025 0.000 0.947 144 Q CA 0.692 56.519 55.803 0.040 0.000 0.937 144 Q CB 0.154 28.880 28.738 -0.020 0.000 1.025 144 Q HN 0.356 nan 8.270 nan 0.000 0.511 145 N N -0.139 118.611 118.700 0.083 0.000 2.324 145 N HA 0.274 5.006 4.740 -0.013 0.000 0.285 145 N C -0.703 174.857 175.510 0.084 0.000 1.076 145 N CA -0.202 52.836 53.050 -0.020 0.000 0.864 145 N CB 1.896 40.341 38.487 -0.070 0.000 1.632 145 N HN -0.025 nan 8.380 nan 0.000 0.478 146 L N 0.515 121.629 121.223 -0.181 0.000 3.135 146 L HA 0.331 4.663 4.340 -0.013 0.000 0.279 146 L C -0.034 176.542 176.870 -0.491 0.000 1.200 146 L CA 0.190 54.971 54.840 -0.099 0.000 1.016 146 L CB 0.460 42.502 42.059 -0.029 0.000 1.391 146 L HN 0.340 nan 8.230 nan 0.000 0.588 147 Q N -0.479 118.700 119.800 -1.035 0.000 2.522 147 Q HA 0.387 4.720 4.340 -0.013 0.000 0.285 147 Q C -2.676 172.647 176.000 -1.128 0.000 0.982 147 Q CA -1.753 53.474 55.803 -0.960 0.000 0.805 147 Q CB 2.841 31.321 28.738 -0.430 0.000 1.457 147 Q HN -0.227 nan 8.270 nan 0.000 0.394 148 P HA 0.051 nan 4.420 nan 0.000 0.268 148 P C -0.605 176.160 177.300 -0.890 0.000 1.208 148 P CA 0.355 63.043 63.100 -0.686 0.000 0.777 148 P CB 0.593 32.010 31.700 -0.472 0.000 0.875 149 G N 0.093 108.607 108.800 -0.477 0.000 3.212 149 G HA2 0.662 4.614 3.960 -0.013 0.000 0.188 149 G HA3 0.662 4.614 3.960 -0.013 0.000 0.188 149 G C -0.341 174.504 174.900 -0.091 0.000 1.254 149 G CA 0.015 44.932 45.100 -0.304 0.000 0.957 149 G HN 0.688 nan 8.290 nan 0.000 0.596 150 A N -1.096 121.709 122.820 -0.026 0.000 5.691 150 A HA -0.102 4.210 4.320 -0.013 0.000 0.271 150 A C 0.921 178.618 177.584 0.189 0.000 2.133 150 A CA 0.996 53.079 52.037 0.078 0.000 0.713 150 A CB -1.769 17.276 19.000 0.075 0.000 1.115 150 A HN 1.798 nan 8.150 nan 0.000 0.356 151 S N 0.958 116.831 115.700 0.287 0.000 3.919 151 S HA 0.405 4.867 4.470 -0.013 0.000 0.245 151 S C -0.060 174.799 174.600 0.432 0.000 1.344 151 S CA 0.531 58.968 58.200 0.394 0.000 0.896 151 S CB -0.376 63.047 63.200 0.371 0.000 1.557 151 S HN 0.943 nan 8.310 nan 0.000 0.468 152 H N 3.064 122.289 119.070 0.258 0.000 2.864 152 H HA 0.379 4.927 4.556 -0.014 0.000 0.281 152 H C -0.477 175.010 175.328 0.265 0.000 1.093 152 H CA -0.578 55.582 56.048 0.186 0.000 1.453 152 H CB -0.135 29.647 29.762 0.034 0.000 1.462 152 H HN 0.442 nan 8.280 nan 0.000 0.480 153 I N 6.527 127.174 120.570 0.129 0.000 2.355 153 I HA 0.290 4.452 4.170 -0.013 0.000 0.288 153 I C 0.008 176.050 176.117 -0.125 0.000 0.999 153 I CA -0.712 60.618 61.300 0.050 0.000 1.163 153 I CB 0.960 39.090 38.000 0.216 0.000 1.316 153 I HN 0.500 nan 8.210 nan 0.000 0.454 154 R N 5.332 125.682 120.500 -0.249 0.000 2.196 154 R HA 0.373 4.705 4.340 -0.013 0.000 0.340 154 R C -0.774 175.460 176.300 -0.110 0.000 1.043 154 R CA -0.565 55.413 56.100 -0.204 0.000 0.883 154 R CB 1.199 31.350 30.300 -0.248 0.000 1.078 154 R HN 0.351 nan 8.270 nan 0.000 0.462 155 V N 6.429 126.320 119.914 -0.037 0.000 2.397 155 V HA 0.057 4.169 4.120 -0.013 0.000 0.262 155 V C 0.532 176.588 176.094 -0.063 0.000 1.047 155 V CA 0.211 62.494 62.300 -0.027 0.000 1.003 155 V CB 0.151 32.007 31.823 0.056 0.000 1.037 155 V HN 0.680 nan 8.190 nan 0.000 0.480 156 L N 5.391 126.526 121.223 -0.146 0.000 2.999 156 L HA 0.255 4.587 4.340 -0.013 0.000 0.263 156 L C 0.891 177.704 176.870 -0.095 0.000 1.320 156 L CA -0.321 54.418 54.840 -0.169 0.000 0.913 156 L CB 0.420 42.229 42.059 -0.416 0.000 1.296 156 L HN 0.715 nan 8.230 nan 0.000 0.546 157 T N -2.223 112.312 114.554 -0.032 0.000 2.918 157 T HA 0.316 4.658 4.350 -0.013 0.000 0.302 157 T C 0.647 175.369 174.700 0.037 0.000 1.045 157 T CA -0.599 61.504 62.100 0.005 0.000 1.114 157 T CB 1.418 70.289 68.868 0.005 0.000 0.965 157 T HN 0.337 nan 8.240 nan 0.000 0.540 158 S N 1.775 117.502 115.700 0.044 0.000 2.610 158 S HA 0.342 4.804 4.470 -0.013 0.000 0.273 158 S C -1.822 172.804 174.600 0.042 0.000 1.274 158 S CA -1.346 56.883 58.200 0.049 0.000 1.023 158 S CB 0.893 64.120 63.200 0.045 0.000 0.962 158 S HN 0.465 nan 8.310 nan 0.000 0.523 159 P HA -0.179 nan 4.420 nan 0.000 0.218 159 P C 1.542 178.863 177.300 0.034 0.000 1.154 159 P CA 1.943 65.069 63.100 0.044 0.000 0.872 159 P CB -0.225 31.501 31.700 0.042 0.000 0.790 160 S N -1.852 113.864 115.700 0.028 0.000 2.547 160 S HA 0.132 4.594 4.470 -0.013 0.000 0.235 160 S C 1.127 175.738 174.600 0.018 0.000 0.980 160 S CA 0.652 58.864 58.200 0.021 0.000 0.941 160 S CB -0.471 62.740 63.200 0.018 0.000 0.763 160 S HN 0.161 nan 8.310 nan 0.000 0.532 161 A N 1.141 123.972 122.820 0.019 0.000 3.422 161 A HA 0.636 4.948 4.320 -0.013 0.000 0.271 161 A C -2.156 175.438 177.584 0.016 0.000 1.104 161 A CA -1.070 50.975 52.037 0.013 0.000 0.899 161 A CB 0.577 19.579 19.000 0.005 0.000 1.309 161 A HN 0.111 nan 8.150 nan 0.000 0.580 162 P HA -0.205 nan 4.420 nan 0.000 0.215 162 P C 0.211 177.536 177.300 0.041 0.000 1.163 162 P CA 1.432 64.556 63.100 0.040 0.000 0.894 162 P CB 0.074 31.798 31.700 0.040 0.000 0.791 163 Q N -0.954 118.865 119.800 0.033 0.000 2.311 163 Q HA 0.309 4.641 4.340 -0.013 0.000 0.272 163 Q C 1.287 177.284 176.000 -0.005 0.000 1.012 163 Q CA 0.311 56.140 55.803 0.043 0.000 0.891 163 Q CB 0.128 28.898 28.738 0.054 0.000 1.201 163 Q HN 0.069 nan 8.270 nan 0.000 0.391 164 A N 3.029 125.847 122.820 -0.003 0.000 1.898 164 A HA 0.005 4.317 4.320 -0.013 0.000 0.216 164 A C -0.043 177.251 177.584 -0.483 0.000 1.181 164 A CA 1.030 52.946 52.037 -0.202 0.000 0.620 164 A CB 0.108 19.070 19.000 -0.062 0.000 0.819 164 A HN 0.622 nan 8.150 nan 0.000 0.442 165 F N -1.414 118.587 119.950 0.085 0.000 2.507 165 F HA 0.574 5.093 4.527 -0.014 0.000 0.328 165 F C -0.623 175.233 175.800 0.094 0.000 1.136 165 F CA -0.897 57.168 58.000 0.109 0.000 0.930 165 F CB 2.078 41.158 39.000 0.133 0.000 1.166 165 F HN 0.007 nan 8.300 nan 0.000 0.436 166 L N 5.300 126.671 121.223 0.245 0.000 2.377 166 L HA 0.646 4.978 4.340 -0.013 0.000 0.270 166 L C -1.250 175.747 176.870 0.212 0.000 0.991 166 L CA -0.633 54.315 54.840 0.180 0.000 0.851 166 L CB 1.336 43.454 42.059 0.099 0.000 1.218 166 L HN 0.341 nan 8.230 nan 0.000 0.420 167 V N 5.999 126.064 119.914 0.251 0.000 2.385 167 V HA 0.619 4.732 4.120 -0.013 0.000 0.269 167 V C -0.119 176.084 176.094 0.181 0.000 1.043 167 V CA -0.391 62.069 62.300 0.267 0.000 0.906 167 V CB 0.714 32.787 31.823 0.418 0.000 0.995 167 V HN 0.855 nan 8.190 nan 0.000 0.467 168 K N 4.333 124.814 120.400 0.135 0.000 2.598 168 K HA 0.774 5.086 4.320 -0.013 0.000 0.271 168 K C -1.261 175.376 176.600 0.062 0.000 0.947 168 K CA -1.140 55.198 56.287 0.085 0.000 0.854 168 K CB 2.351 34.889 32.500 0.062 0.000 1.401 168 K HN 0.504 nan 8.250 nan 0.000 0.415 169 R N 1.121 121.646 120.500 0.042 0.000 2.643 169 R HA 0.652 4.984 4.340 -0.013 0.000 0.269 169 R C -1.453 174.856 176.300 0.015 0.000 1.037 169 R CA -0.460 55.657 56.100 0.028 0.000 0.894 169 R CB 2.389 32.703 30.300 0.024 0.000 1.238 169 R HN 0.906 nan 8.270 nan 0.000 0.459 170 A N 1.483 124.310 122.820 0.012 0.000 2.247 170 A HA 0.859 5.171 4.320 -0.013 0.000 0.313 170 A C 0.275 177.862 177.584 0.005 0.000 1.109 170 A CA 0.077 52.118 52.037 0.007 0.000 0.890 170 A CB 0.256 19.261 19.000 0.008 0.000 1.239 170 A HN 1.205 nan 8.150 nan 0.000 0.506 171 G N -0.699 108.103 108.800 0.003 0.000 2.750 171 G HA2 -0.045 3.907 3.960 -0.013 0.000 0.228 171 G HA3 -0.045 3.907 3.960 -0.013 0.000 0.228 171 G C -0.830 174.071 174.900 0.001 0.000 1.367 171 G CA 0.100 45.202 45.100 0.003 0.000 0.871 171 G HN 0.887 nan 8.290 nan 0.000 0.560 172 D N 0.543 120.944 120.400 0.002 0.000 2.269 172 D HA 0.605 5.237 4.640 -0.013 0.000 0.244 172 D C -1.853 174.449 176.300 0.003 0.000 0.992 172 D CA -0.696 53.304 54.000 0.001 0.000 0.894 172 D CB 1.278 42.079 40.800 0.001 0.000 1.248 172 D HN 0.257 nan 8.370 nan 0.000 0.468 173 P HA 0.218 nan 4.420 nan 0.000 0.271 173 P C -0.125 177.170 177.300 -0.008 0.000 1.218 173 P CA -0.104 62.997 63.100 0.001 0.000 0.780 173 P CB 0.818 32.521 31.700 0.006 0.000 0.901 174 R N 1.239 121.733 120.500 -0.010 0.000 2.582 174 R HA 0.322 4.654 4.340 -0.013 0.000 0.271 174 R C 0.093 176.388 176.300 -0.009 0.000 1.078 174 R CA -0.799 55.290 56.100 -0.019 0.000 1.127 174 R CB 0.189 30.467 30.300 -0.037 0.000 1.038 174 R HN 0.417 nan 8.270 nan 0.000 0.500 175 L N 1.726 122.959 121.223 0.016 0.000 2.490 175 L HA 0.051 4.383 4.340 -0.013 0.000 0.274 175 L C 0.234 177.222 176.870 0.197 0.000 1.201 175 L CA 0.532 55.422 54.840 0.083 0.000 0.869 175 L CB 0.501 42.695 42.059 0.225 0.000 1.123 175 L HN 0.799 nan 8.230 nan 0.000 0.484 176 S N 0.176 115.919 115.700 0.072 0.000 2.588 176 S HA 0.690 5.152 4.470 -0.013 0.000 0.275 176 S C 0.459 175.061 174.600 0.004 0.000 1.130 176 S CA -0.275 58.020 58.200 0.160 0.000 0.855 176 S CB 1.846 65.101 63.200 0.091 0.000 1.116 176 S HN 1.038 nan 8.310 nan 0.000 0.472 177 G N 0.600 109.517 108.800 0.195 0.000 2.187 177 G HA2 -0.250 3.702 3.960 -0.013 0.000 0.261 177 G HA3 -0.250 3.702 3.960 -0.013 0.000 0.261 177 G C -0.017 174.809 174.900 -0.122 0.000 1.000 177 G CA 0.436 45.629 45.100 0.154 0.000 0.718 177 G HN 0.867 nan 8.290 nan 0.000 0.519 178 I N 0.305 120.510 120.570 -0.607 0.000 2.556 178 I HA 0.317 4.479 4.170 -0.013 0.000 0.284 178 I C 0.535 176.291 176.117 -0.602 0.000 1.114 178 I CA -0.250 60.566 61.300 -0.806 0.000 1.418 178 I CB 1.211 38.435 38.000 -1.293 0.000 1.394 178 I HN -0.103 nan 8.210 nan 0.000 0.552 179 V N 7.275 126.918 119.914 -0.452 0.000 2.540 179 V HA 0.399 4.511 4.120 -0.013 0.000 0.302 179 V C -0.704 175.155 176.094 -0.391 0.000 1.035 179 V CA -0.596 61.541 62.300 -0.271 0.000 0.873 179 V CB 1.655 33.388 31.823 -0.150 0.000 0.992 179 V HN 0.350 nan 8.190 nan 0.000 0.428 180 F N 5.043 124.929 119.950 -0.107 0.000 2.460 180 F HA 0.783 5.303 4.527 -0.012 0.000 0.341 180 F C 0.371 176.105 175.800 -0.111 0.000 1.130 180 F CA -0.498 57.464 58.000 -0.064 0.000 0.962 180 F CB 1.540 40.492 39.000 -0.080 0.000 1.171 180 F HN 0.550 nan 8.300 nan 0.000 0.436 181 R N 1.454 122.028 120.500 0.123 0.000 2.710 181 R HA 0.422 4.754 4.340 -0.013 0.000 0.270 181 R C -1.254 175.090 176.300 0.074 0.000 1.021 181 R CA -0.883 55.215 56.100 -0.004 0.000 0.889 181 R CB 1.484 31.730 30.300 -0.091 0.000 1.243 181 R HN 0.513 nan 8.270 nan 0.000 0.464 182 D N 0.832 121.227 120.400 -0.008 0.000 2.701 182 D HA -0.210 4.422 4.640 -0.013 0.000 0.235 182 D C -0.577 175.838 176.300 0.192 0.000 1.155 182 D CA 1.896 55.933 54.000 0.061 0.000 0.649 182 D CB -1.209 39.610 40.800 0.032 0.000 1.050 182 D HN 0.442 nan 8.370 nan 0.000 0.425 183 F N -2.061 117.893 119.950 0.008 0.000 2.664 183 F HA 0.629 5.148 4.527 -0.013 0.000 0.317 183 F C -0.837 174.964 175.800 0.000 0.000 1.108 183 F CA -1.505 56.515 58.000 0.034 0.000 0.957 183 F CB 1.508 40.526 39.000 0.030 0.000 1.365 183 F HN 0.003 nan 8.300 nan 0.000 0.475 184 C N 3.103 122.592 119.300 0.316 0.000 2.379 184 C HA 0.797 5.249 4.460 -0.013 0.000 0.323 184 C C -0.815 174.320 174.990 0.242 0.000 1.262 184 C CA -0.713 58.400 59.018 0.159 0.000 1.581 184 C CB 0.098 27.965 27.740 0.212 0.000 2.221 184 C HN 0.810 nan 8.230 nan 0.000 0.497 185 L N 5.487 126.748 121.223 0.063 0.000 2.294 185 L HA 0.442 4.775 4.340 -0.013 0.000 0.283 185 L C -0.736 176.266 176.870 0.219 0.000 1.015 185 L CA 0.027 54.970 54.840 0.172 0.000 0.831 185 L CB 1.242 43.383 42.059 0.137 0.000 1.217 185 L HN 0.694 nan 8.230 nan 0.000 0.420 186 D N 2.117 122.644 120.400 0.211 0.000 2.492 186 D HA 0.328 4.960 4.640 -0.013 0.000 0.248 186 D C 0.860 177.245 176.300 0.142 0.000 1.101 186 D CA -0.458 53.665 54.000 0.204 0.000 0.840 186 D CB 2.216 43.191 40.800 0.292 0.000 1.209 186 D HN 0.497 nan 8.370 nan 0.000 0.524 187 G N 2.029 110.925 108.800 0.159 0.000 2.920 187 G HA2 0.132 4.084 3.960 -0.013 0.000 0.208 187 G HA3 0.132 4.084 3.960 -0.013 0.000 0.208 187 G C 1.249 176.182 174.900 0.056 0.000 1.159 187 G CA 0.546 45.712 45.100 0.109 0.000 0.784 187 G HN 0.653 nan 8.290 nan 0.000 0.535 188 V N -1.134 118.812 119.914 0.052 0.000 0.489 188 V HA -0.237 3.875 4.120 -0.013 0.000 0.092 188 V C 1.310 177.421 176.094 0.029 0.000 2.367 188 V CA 2.172 64.480 62.300 0.013 0.000 3.630 188 V CB -1.640 30.186 31.823 0.005 0.000 0.914 188 V HN 1.348 nan 8.190 nan 0.000 0.957 189 G N -2.113 106.711 108.800 0.039 0.000 2.576 189 G HA2 0.628 4.580 3.960 -0.013 0.000 0.290 189 G HA3 0.628 4.580 3.960 -0.013 0.000 0.290 189 G C -1.816 172.985 174.900 -0.165 0.000 1.442 189 G CA -0.545 44.579 45.100 0.040 0.000 0.792 189 G HN 0.194 nan 8.290 nan 0.000 0.491 190 F N 0.502 120.506 119.950 0.089 0.000 2.422 190 F HA 0.763 5.284 4.527 -0.009 0.000 0.333 190 F C 0.707 176.534 175.800 0.045 0.000 1.095 190 F CA -0.705 57.285 58.000 -0.017 0.000 1.038 190 F CB 2.531 41.429 39.000 -0.170 0.000 1.156 190 F HN 0.258 nan 8.300 nan 0.000 0.483 191 T N 4.377 119.106 114.554 0.291 0.000 2.921 191 T HA 0.300 4.643 4.350 -0.013 0.000 0.297 191 T C -1.972 172.807 174.700 0.132 0.000 1.013 191 T CA -0.940 61.264 62.100 0.173 0.000 0.990 191 T CB 2.267 71.219 68.868 0.140 0.000 1.023 191 T HN 0.220 nan 8.240 nan 0.000 0.447 192 P HA 0.094 nan 4.420 nan 0.000 0.216 192 P C 0.813 178.152 177.300 0.065 0.000 1.153 192 P CA 0.513 63.647 63.100 0.058 0.000 0.844 192 P CB 0.021 31.736 31.700 0.025 0.000 0.787 193 G N 0.332 109.170 108.800 0.064 0.000 2.415 193 G HA2 0.154 4.106 3.960 -0.013 0.000 0.269 193 G HA3 0.154 4.106 3.960 -0.013 0.000 0.269 193 G C 0.778 175.752 174.900 0.123 0.000 1.209 193 G CA -0.389 44.751 45.100 0.066 0.000 0.835 193 G HN 0.209 nan 8.290 nan 0.000 0.534 194 K N 0.504 120.972 120.400 0.114 0.000 2.283 194 K HA 0.001 4.314 4.320 -0.013 0.000 0.202 194 K C 0.488 177.232 176.600 0.240 0.000 1.048 194 K CA 0.843 57.237 56.287 0.178 0.000 0.948 194 K CB 0.192 32.769 32.500 0.127 0.000 0.742 194 K HN 0.296 nan 8.250 nan 0.000 0.458 195 N N 1.209 119.997 118.700 0.148 0.000 2.328 195 N HA 0.014 4.747 4.740 -0.013 0.000 0.247 195 N C 0.548 176.151 175.510 0.156 0.000 1.165 195 N CA 0.343 53.496 53.050 0.170 0.000 0.873 195 N CB 1.268 39.742 38.487 -0.021 0.000 1.125 195 N HN 0.367 nan 8.380 nan 0.000 0.513 196 S N -0.435 115.299 115.700 0.057 0.000 2.436 196 S HA -0.080 4.382 4.470 -0.013 0.000 0.228 196 S C 0.517 175.121 174.600 0.007 0.000 1.014 196 S CA 0.220 58.466 58.200 0.077 0.000 0.950 196 S CB -0.381 62.872 63.200 0.089 0.000 0.784 196 S HN 0.340 nan 8.310 nan 0.000 0.504 197 Y N 0.573 120.222 120.300 -1.084 0.000 4.177 197 Y HA -0.211 4.330 4.550 -0.016 0.000 0.227 197 Y C 0.028 175.307 175.900 -1.035 0.000 1.154 197 Y CA 0.821 57.858 58.100 -1.772 0.000 1.887 197 Y CB -2.533 35.451 38.460 -0.793 0.000 1.594 197 Y HN 0.562 nan 8.280 nan 0.000 0.668 198 H N 0.283 119.094 119.070 -0.432 0.000 2.679 198 H HA 0.613 5.163 4.556 -0.009 0.000 0.360 198 H C 0.527 175.979 175.328 0.206 0.000 1.105 198 H CA -0.470 55.560 56.048 -0.030 0.000 1.196 198 H CB 1.162 30.916 29.762 -0.014 0.000 1.636 198 H HN 0.184 nan 8.280 nan 0.000 0.531 199 N N 0.399 119.272 118.700 0.288 0.000 1.903 199 N HA 0.045 4.777 4.740 -0.013 0.000 0.220 199 N C 0.978 176.603 175.510 0.192 0.000 1.427 199 N CA 0.294 53.502 53.050 0.263 0.000 0.697 199 N CB 0.001 38.669 38.487 0.302 0.000 1.097 199 N HN 0.824 nan 8.380 nan 0.000 0.564 200 G N 0.445 109.356 108.800 0.185 0.000 2.180 200 G HA2 -0.376 3.576 3.960 -0.013 0.000 0.263 200 G HA3 -0.376 3.576 3.960 -0.013 0.000 0.263 200 G C -0.385 174.613 174.900 0.163 0.000 0.989 200 G CA 1.099 46.301 45.100 0.170 0.000 0.692 200 G HN 0.595 nan 8.290 nan 0.000 0.526 201 K N -0.002 120.504 120.400 0.176 0.000 2.118 201 K HA 0.678 4.990 4.320 -0.013 0.000 0.254 201 K C -0.195 176.521 176.600 0.194 0.000 0.961 201 K CA -0.400 55.981 56.287 0.156 0.000 0.876 201 K CB 1.600 34.183 32.500 0.138 0.000 1.077 201 K HN 0.071 nan 8.250 nan 0.000 0.440 202 T N 0.243 114.893 114.554 0.161 0.000 2.876 202 T HA 0.291 4.633 4.350 -0.013 0.000 0.289 202 T C 0.821 175.627 174.700 0.178 0.000 1.014 202 T CA -0.766 61.440 62.100 0.176 0.000 0.986 202 T CB 1.863 70.797 68.868 0.110 0.000 1.021 202 T HN 0.751 nan 8.240 nan 0.000 0.458 203 G N 1.529 110.464 108.800 0.226 0.000 2.518 203 G HA2 0.297 4.249 3.960 -0.013 0.000 0.213 203 G HA3 0.297 4.249 3.960 -0.013 0.000 0.213 203 G C 0.141 175.226 174.900 0.308 0.000 1.226 203 G CA 0.315 45.608 45.100 0.321 0.000 0.822 203 G HN 0.648 nan 8.290 nan 0.000 0.546 204 I N 0.314 121.008 120.570 0.206 0.000 2.478 204 I HA 0.378 4.540 4.170 -0.013 0.000 0.287 204 I C -1.249 174.894 176.117 0.043 0.000 1.042 204 I CA -0.483 60.854 61.300 0.062 0.000 1.067 204 I CB 2.609 40.486 38.000 -0.206 0.000 1.233 204 I HN 0.223 nan 8.210 nan 0.000 0.431 205 E N 6.180 126.430 120.200 0.084 0.000 2.241 205 E HA 0.490 4.832 4.350 -0.013 0.000 0.263 205 E C -1.793 174.876 176.600 0.115 0.000 0.882 205 E CA -0.611 55.831 56.400 0.070 0.000 0.769 205 E CB 2.137 31.863 29.700 0.043 0.000 1.185 205 E HN 0.335 nan 8.360 nan 0.000 0.415 206 V N 4.667 124.644 119.914 0.106 0.000 2.304 206 V HA 0.347 4.459 4.120 -0.013 0.000 0.269 206 V C 0.795 176.915 176.094 0.042 0.000 1.036 206 V CA 0.166 62.541 62.300 0.125 0.000 0.840 206 V CB 0.680 32.581 31.823 0.131 0.000 1.036 206 V HN 0.880 nan 8.190 nan 0.000 0.466 207 A N 3.742 126.590 122.820 0.046 0.000 2.132 207 A HA 0.258 4.570 4.320 -0.013 0.000 0.213 207 A C 1.169 178.749 177.584 -0.007 0.000 1.154 207 A CA 0.312 52.357 52.037 0.014 0.000 0.753 207 A CB 0.166 19.179 19.000 0.021 0.000 0.826 207 A HN 0.629 nan 8.150 nan 0.000 0.469 208 S N 0.897 116.591 115.700 -0.010 0.000 2.638 208 S HA 0.409 4.871 4.470 -0.013 0.000 0.298 208 S C -1.056 173.490 174.600 -0.090 0.000 1.111 208 S CA -0.817 57.363 58.200 -0.033 0.000 1.027 208 S CB 0.976 64.171 63.200 -0.008 0.000 1.064 208 S HN 0.356 nan 8.310 nan 0.000 0.525 209 D N 2.610 122.956 120.400 -0.091 0.000 2.493 209 D HA 0.165 4.797 4.640 -0.013 0.000 0.240 209 D C -0.004 176.180 176.300 -0.193 0.000 1.142 209 D CA 0.567 54.488 54.000 -0.132 0.000 0.872 209 D CB -0.032 40.711 40.800 -0.096 0.000 1.173 209 D HN 0.651 nan 8.370 nan 0.000 0.467 210 N N -0.096 118.413 118.700 -0.319 0.000 2.265 210 N HA 0.528 5.260 4.740 -0.013 0.000 0.300 210 N C -1.588 173.715 175.510 -0.345 0.000 1.148 210 N CA -0.995 51.735 53.050 -0.535 0.000 0.772 210 N CB 2.105 39.745 38.487 -1.412 0.000 1.434 210 N HN 0.046 nan 8.380 nan 0.000 0.481 211 D N -0.387 119.924 120.400 -0.148 0.000 2.646 211 D HA 0.394 5.026 4.640 -0.013 0.000 0.245 211 D C -0.688 175.732 176.300 0.200 0.000 1.099 211 D CA -0.203 53.803 54.000 0.010 0.000 0.849 211 D CB 1.482 42.299 40.800 0.030 0.000 1.448 211 D HN 0.621 nan 8.370 nan 0.000 0.489 212 S N 1.923 117.720 115.700 0.163 0.000 3.682 212 S HA -0.206 4.256 4.470 -0.013 0.000 0.354 212 S C -0.169 174.643 174.600 0.354 0.000 1.034 212 S CA -0.007 58.312 58.200 0.200 0.000 1.084 212 S CB -1.434 61.860 63.200 0.157 0.000 0.903 212 S HN 0.379 nan 8.310 nan 0.000 0.470 213 F N 1.544 121.535 119.950 0.067 0.000 2.410 213 F HA 0.543 5.062 4.527 -0.013 0.000 0.334 213 F C 0.907 176.806 175.800 0.165 0.000 1.134 213 F CA -0.487 57.582 58.000 0.115 0.000 1.227 213 F CB 0.701 39.777 39.000 0.126 0.000 1.194 213 F HN 0.361 nan 8.300 nan 0.000 0.571 214 H N 3.512 122.687 119.070 0.175 0.000 2.840 214 H HA 0.454 5.002 4.556 -0.013 0.000 0.340 214 H C -1.371 174.041 175.328 0.139 0.000 1.004 214 H CA -1.048 55.074 56.048 0.123 0.000 1.288 214 H CB 0.801 30.598 29.762 0.058 0.000 1.607 214 H HN 0.262 nan 8.280 nan 0.000 0.522 215 I N 5.055 125.834 120.570 0.349 0.000 2.464 215 I HA 0.219 4.381 4.170 -0.013 0.000 0.277 215 I C 0.296 176.465 176.117 0.087 0.000 1.040 215 I CA -0.172 61.244 61.300 0.195 0.000 1.153 215 I CB 0.830 38.971 38.000 0.235 0.000 1.274 215 I HN 0.503 nan 8.210 nan 0.000 0.469 216 T N 3.204 117.703 114.554 -0.093 0.000 2.896 216 T HA 0.775 5.117 4.350 -0.013 0.000 0.297 216 T C 0.095 174.746 174.700 -0.082 0.000 1.108 216 T CA 0.517 62.564 62.100 -0.089 0.000 1.004 216 T CB 1.902 70.657 68.868 -0.188 0.000 1.159 216 T HN 1.053 nan 8.240 nan 0.000 0.499 220 F N 1.534 121.618 119.950 0.222 0.000 2.482 220 F HA 0.789 5.309 4.527 -0.013 0.000 0.331 220 F C 0.193 176.199 175.800 0.344 0.000 1.115 220 F CA -1.051 57.077 58.000 0.213 0.000 0.955 220 F CB 2.617 41.701 39.000 0.140 0.000 1.136 220 F HN 0.392 nan 8.300 nan 0.000 0.452 221 V N 4.229 124.439 119.914 0.494 0.000 2.891 221 V HA 0.411 4.523 4.120 -0.013 0.000 0.304 221 V C -1.177 175.175 176.094 0.429 0.000 1.171 221 V CA -0.709 61.885 62.300 0.490 0.000 0.943 221 V CB 1.467 33.494 31.823 0.340 0.000 1.037 221 V HN 0.621 nan 8.190 nan 0.000 0.427 222 Y N 4.203 124.626 120.300 0.205 0.000 3.305 222 Y HA -0.194 4.349 4.550 -0.011 0.000 0.212 222 Y C -0.249 175.690 175.900 0.065 0.000 1.248 222 Y CA 0.971 59.048 58.100 -0.038 0.000 1.359 222 Y CB -1.143 37.090 38.460 -0.379 0.000 1.407 222 Y HN 0.492 nan 8.280 nan 0.000 0.572 223 L N -0.081 121.358 121.223 0.360 0.000 2.346 223 L HA 0.286 4.618 4.340 -0.013 0.000 0.276 223 L C 1.586 178.620 176.870 0.274 0.000 1.006 223 L CA -0.590 54.430 54.840 0.300 0.000 0.817 223 L CB 1.718 43.947 42.059 0.282 0.000 1.272 223 L HN 0.159 nan 8.230 nan 0.000 0.421 224 E N 1.447 121.771 120.200 0.207 0.000 2.110 224 E HA -0.109 4.234 4.350 -0.013 0.000 0.193 224 E C -0.152 176.271 176.600 -0.294 0.000 0.988 224 E CA 1.058 57.435 56.400 -0.039 0.000 0.804 224 E CB 0.322 29.996 29.700 -0.043 0.000 0.745 224 E HN 0.456 nan 8.360 nan 0.000 0.458 225 H N -1.641 117.463 119.070 0.057 0.000 2.924 225 H HA 0.311 4.859 4.556 -0.013 0.000 0.333 225 H C 0.049 175.381 175.328 0.006 0.000 0.979 225 H CA 0.050 56.101 56.048 0.005 0.000 1.326 225 H CB 1.992 31.752 29.762 -0.003 0.000 1.600 225 H HN 0.123 nan 8.280 nan 0.000 0.520 226 A N 3.719 126.540 122.820 0.003 0.000 1.831 226 A HA 0.041 4.353 4.320 -0.013 0.000 0.213 226 A C 0.466 177.847 177.584 -0.339 0.000 1.223 226 A CA 0.863 52.797 52.037 -0.171 0.000 0.604 226 A CB 0.159 18.889 19.000 -0.449 0.000 0.878 226 A HN 0.408 nan 8.150 nan 0.000 0.450 227 L N -0.404 120.567 121.223 -0.420 0.000 2.385 227 L HA 0.687 5.019 4.340 -0.013 0.000 0.273 227 L C -1.313 175.485 176.870 -0.121 0.000 0.990 227 L CA -0.303 54.356 54.840 -0.302 0.000 0.821 227 L CB 1.719 43.507 42.059 -0.452 0.000 1.279 227 L HN 0.333 nan 8.230 nan 0.000 0.412 228 I N 5.472 126.012 120.570 -0.050 0.000 2.466 228 I HA 0.562 4.724 4.170 -0.013 0.000 0.289 228 I C -1.168 174.952 176.117 0.004 0.000 1.026 228 I CA -0.830 60.457 61.300 -0.022 0.000 1.078 228 I CB 2.195 40.177 38.000 -0.029 0.000 1.249 228 I HN 0.264 nan 8.210 nan 0.000 0.429 229 V N 6.255 126.173 119.914 0.008 0.000 2.509 229 V HA 0.380 4.492 4.120 -0.013 0.000 0.289 229 V C -0.173 175.926 176.094 0.008 0.000 1.026 229 V CA -0.606 61.703 62.300 0.016 0.000 0.872 229 V CB 1.726 33.571 31.823 0.036 0.000 1.017 229 V HN 0.687 nan 8.190 nan 0.000 0.436 230 R N 2.960 123.451 120.500 -0.015 0.000 2.410 230 R HA 0.563 4.895 4.340 -0.013 0.000 0.288 230 R C 1.072 177.335 176.300 -0.062 0.000 1.051 230 R CA 0.732 56.819 56.100 -0.022 0.000 1.021 230 R CB 1.221 31.507 30.300 -0.024 0.000 1.032 230 R HN 1.124 nan 8.270 nan 0.000 0.481 231 G N 2.325 111.084 108.800 -0.067 0.000 2.338 231 G HA2 -0.293 3.659 3.960 -0.013 0.000 0.296 231 G HA3 -0.293 3.659 3.960 -0.013 0.000 0.296 231 G C -0.047 174.763 174.900 -0.149 0.000 1.040 231 G CA 0.348 45.378 45.100 -0.116 0.000 1.004 231 G HN 0.816 nan 8.290 nan 0.000 0.509 232 A N -0.162 122.586 122.820 -0.121 0.000 2.401 232 A HA 0.607 4.919 4.320 -0.013 0.000 0.259 232 A C 0.250 177.758 177.584 -0.127 0.000 1.103 232 A CA 0.420 52.391 52.037 -0.111 0.000 0.789 232 A CB 0.814 19.827 19.000 0.022 0.000 1.035 232 A HN 0.667 nan 8.150 nan 0.000 0.491 233 D N 0.749 121.084 120.400 -0.108 0.000 2.736 233 D HA 0.483 5.115 4.640 -0.013 0.000 0.243 233 D C 0.156 176.439 176.300 -0.028 0.000 1.304 233 D CA 0.686 54.638 54.000 -0.081 0.000 0.934 233 D CB 1.157 41.903 40.800 -0.091 0.000 1.382 233 D HN 1.523 nan 8.370 nan 0.000 0.571 234 A N 2.630 125.445 122.820 -0.008 0.000 2.832 234 A HA -0.213 4.099 4.320 -0.013 0.000 0.280 234 A C 0.124 177.730 177.584 0.037 0.000 1.464 234 A CA 0.797 52.841 52.037 0.012 0.000 0.804 234 A CB -2.232 16.777 19.000 0.014 0.000 1.020 234 A HN 0.685 nan 8.150 nan 0.000 0.563 235 L N -0.342 120.912 121.223 0.051 0.000 2.436 235 L HA 0.691 5.023 4.340 -0.013 0.000 0.265 235 L C 0.622 177.539 176.870 0.079 0.000 1.168 235 L CA 0.362 55.260 54.840 0.096 0.000 0.815 235 L CB 0.556 42.675 42.059 0.100 0.000 1.109 235 L HN 0.350 nan 8.230 nan 0.000 0.462 236 R N 3.200 123.765 120.500 0.110 0.000 2.514 236 R HA 0.628 4.960 4.340 -0.013 0.000 0.296 236 R C -1.762 174.655 176.300 0.195 0.000 1.012 236 R CA -0.693 55.457 56.100 0.083 0.000 0.897 236 R CB 1.993 32.241 30.300 -0.087 0.000 1.184 236 R HN 0.515 nan 8.270 nan 0.000 0.440 237 V N 5.570 125.567 119.914 0.138 0.000 2.357 237 V HA 0.364 4.476 4.120 -0.013 0.000 0.281 237 V C -0.758 175.397 176.094 0.101 0.000 1.015 237 V CA -0.856 61.524 62.300 0.133 0.000 0.827 237 V CB 1.117 32.988 31.823 0.079 0.000 1.018 237 V HN 0.828 nan 8.190 nan 0.000 0.432 238 N N 2.271 121.048 118.700 0.128 0.000 2.396 238 N HA 0.323 5.055 4.740 -0.013 0.000 0.275 238 N C -0.472 175.076 175.510 0.063 0.000 1.218 238 N CA -0.583 52.517 53.050 0.084 0.000 0.812 238 N CB 2.148 40.695 38.487 0.101 0.000 1.592 238 N HN 0.309 nan 8.380 nan 0.000 0.480 239 D N -0.490 119.922 120.400 0.020 0.000 2.723 239 D HA -0.149 4.484 4.640 -0.013 0.000 0.236 239 D C -0.931 175.370 176.300 0.002 0.000 1.138 239 D CA 0.895 54.894 54.000 -0.002 0.000 0.676 239 D CB -1.133 39.669 40.800 0.004 0.000 1.069 239 D HN 0.621 nan 8.370 nan 0.000 0.430 243 A N 3.569 126.530 122.820 0.235 0.000 2.594 243 A HA 0.834 5.146 4.320 -0.013 0.000 0.291 243 A C -0.009 177.864 177.584 0.481 0.000 1.105 243 A CA -0.412 51.788 52.037 0.272 0.000 0.694 243 A CB 1.613 20.748 19.000 0.225 0.000 1.291 243 A HN 0.734 nan 8.150 nan 0.000 0.410 244 E N -1.192 119.304 120.200 0.493 0.000 2.416 244 E HA -0.197 4.145 4.350 -0.013 0.000 0.249 244 E C -0.624 176.344 176.600 0.614 0.000 1.124 244 E CA 0.757 57.522 56.400 0.609 0.000 0.732 244 E CB -1.922 28.204 29.700 0.710 0.000 1.286 244 E HN 0.651 nan 8.360 nan 0.000 0.394 245 C N -0.987 118.614 119.300 0.503 0.000 2.614 245 C HA 0.519 4.971 4.460 -0.013 0.000 0.320 245 C C 2.105 177.254 174.990 0.264 0.000 1.200 245 C CA -0.125 59.127 59.018 0.389 0.000 1.700 245 C CB 1.354 29.232 27.740 0.231 0.000 2.275 245 C HN 0.590 nan 8.230 nan 0.000 0.492 246 G N 1.773 110.636 108.800 0.105 0.000 2.421 246 G HA2 -0.058 3.894 3.960 -0.013 0.000 0.216 246 G HA3 -0.058 3.894 3.960 -0.013 0.000 0.216 246 G C 0.154 174.907 174.900 -0.245 0.000 1.171 246 G CA 0.954 45.949 45.100 -0.175 0.000 0.775 246 G HN 0.807 nan 8.290 nan 0.000 0.543 247 N N -2.507 116.065 118.700 -0.213 0.000 2.229 247 N HA 0.449 5.181 4.740 -0.013 0.000 0.298 247 N C -0.123 175.322 175.510 -0.108 0.000 1.114 247 N CA -0.672 52.275 53.050 -0.171 0.000 0.776 247 N CB 2.102 40.487 38.487 -0.170 0.000 1.501 247 N HN -0.011 nan 8.380 nan 0.000 0.474 248 C N -0.187 119.043 119.300 -0.117 0.000 2.742 248 C HA 0.372 4.824 4.460 -0.013 0.000 0.284 248 C C 0.386 175.260 174.990 -0.194 0.000 1.481 248 C CA -0.027 58.899 59.018 -0.152 0.000 1.809 248 C CB 0.065 27.717 27.740 -0.146 0.000 1.991 248 C HN 0.471 nan 8.230 nan 0.000 0.660 249 V N 1.998 121.827 119.914 -0.143 0.000 2.443 249 V HA 0.364 4.476 4.120 -0.013 0.000 0.293 249 V C -1.048 175.002 176.094 -0.073 0.000 1.021 249 V CA -0.108 62.117 62.300 -0.125 0.000 0.848 249 V CB 1.273 33.028 31.823 -0.113 0.000 0.998 249 V HN 0.462 nan 8.190 nan 0.000 0.424 250 E N 5.414 125.584 120.200 -0.051 0.000 2.149 250 E HA 0.456 4.798 4.350 -0.013 0.000 0.255 250 E C -1.022 175.567 176.600 -0.018 0.000 0.888 250 E CA -0.405 55.982 56.400 -0.021 0.000 0.742 250 E CB 1.648 31.355 29.700 0.012 0.000 1.164 250 E HN 0.572 nan 8.360 nan 0.000 0.422 251 L N 3.977 125.180 121.223 -0.033 0.000 2.352 251 L HA 0.236 4.568 4.340 -0.013 0.000 0.272 251 L C 0.694 177.600 176.870 0.060 0.000 1.109 251 L CA -0.497 54.344 54.840 0.002 0.000 0.952 251 L CB -0.321 41.641 42.059 -0.162 0.000 1.314 251 L HN 0.487 nan 8.230 nan 0.000 0.427 252 T N -1.891 112.695 114.554 0.053 0.000 2.849 252 T HA 0.706 5.049 4.350 -0.013 0.000 0.276 252 T C 1.179 175.903 174.700 0.039 0.000 0.971 252 T CA 0.212 62.337 62.100 0.043 0.000 0.949 252 T CB 2.044 70.920 68.868 0.013 0.000 1.093 252 T HN 0.672 nan 8.240 nan 0.000 0.545 253 G N 0.990 109.800 108.800 0.016 0.000 5.206 253 G HA2 0.172 4.124 3.960 -0.013 0.000 0.328 253 G HA3 0.172 4.124 3.960 -0.013 0.000 0.328 253 G C 0.253 175.140 174.900 -0.022 0.000 1.382 253 G CA 0.813 45.907 45.100 -0.009 0.000 0.994 253 G HN 2.186 nan 8.290 nan 0.000 0.800 254 A N -1.780 121.006 122.820 -0.057 0.000 2.522 254 A HA 0.921 5.234 4.320 -0.013 0.000 0.291 254 A C -0.049 177.296 177.584 -0.397 0.000 1.039 254 A CA 0.823 52.769 52.037 -0.152 0.000 0.643 254 A CB 0.653 19.573 19.000 -0.133 0.000 1.310 254 A HN 2.515 nan 8.150 nan 0.000 0.436 255 G N -0.501 107.849 108.800 -0.750 0.000 2.646 255 G HA2 0.614 4.566 3.960 -0.013 0.000 0.291 255 G HA3 0.614 4.566 3.960 -0.013 0.000 0.291 255 G C -2.159 172.364 174.900 -0.628 0.000 1.445 255 G CA -0.389 44.060 45.100 -1.085 0.000 0.814 255 G HN 0.683 nan 8.290 nan 0.000 0.495 256 Q N -0.467 119.125 119.800 -0.347 0.000 2.359 256 Q HA 0.608 4.941 4.340 -0.013 0.000 0.274 256 Q C 0.154 176.114 176.000 -0.066 0.000 1.074 256 Q CA -0.303 55.403 55.803 -0.162 0.000 0.810 256 Q CB 2.057 30.723 28.738 -0.121 0.000 1.342 256 Q HN 1.982 nan 8.270 nan 0.000 0.427 257 A N 1.853 124.655 122.820 -0.030 0.000 1.991 257 A HA -0.182 4.130 4.320 -0.013 0.000 0.257 257 A C -0.078 177.517 177.584 0.018 0.000 1.283 257 A CA 1.280 53.315 52.037 -0.002 0.000 0.762 257 A CB -1.472 17.521 19.000 -0.011 0.000 1.135 257 A HN 0.471 nan 8.150 nan 0.000 0.321 258 T N 0.982 115.569 114.554 0.056 0.000 2.925 258 T HA 0.712 5.054 4.350 -0.013 0.000 0.285 258 T C 0.223 174.948 174.700 0.042 0.000 1.021 258 T CA -0.262 61.880 62.100 0.069 0.000 1.042 258 T CB 1.192 70.152 68.868 0.153 0.000 1.037 258 T HN 0.433 nan 8.240 nan 0.000 0.481 259 I N 1.841 122.430 120.570 0.032 0.000 2.498 259 I HA 0.483 4.645 4.170 -0.013 0.000 0.290 259 I C -1.011 175.121 176.117 0.024 0.000 1.032 259 I CA -0.984 60.328 61.300 0.021 0.000 1.073 259 I CB 2.196 40.202 38.000 0.010 0.000 1.251 259 I HN 0.235 nan 8.210 nan 0.000 0.426 260 V N 5.112 125.036 119.914 0.016 0.000 2.385 260 V HA 0.448 4.560 4.120 -0.013 0.000 0.277 260 V C -0.254 175.840 176.094 -0.000 0.000 1.012 260 V CA -0.267 62.039 62.300 0.010 0.000 0.832 260 V CB 1.260 33.082 31.823 -0.002 0.000 1.028 260 V HN 0.890 nan 8.190 nan 0.000 0.436 261 S N 2.190 117.890 115.700 -0.000 0.000 2.651 261 S HA 0.804 5.266 4.470 -0.013 0.000 0.279 261 S C 0.740 175.323 174.600 -0.029 0.000 1.148 261 S CA 0.035 58.225 58.200 -0.017 0.000 0.837 261 S CB 1.907 65.102 63.200 -0.010 0.000 1.138 261 S HN 2.068 nan 8.310 nan 0.000 0.478 262 G N 1.230 109.996 108.800 -0.057 0.000 2.212 262 G HA2 -0.237 3.715 3.960 -0.013 0.000 0.267 262 G HA3 -0.237 3.715 3.960 -0.013 0.000 0.267 262 G C -0.145 174.682 174.900 -0.121 0.000 1.002 262 G CA 0.428 45.476 45.100 -0.086 0.000 0.729 262 G HN 0.837 nan 8.290 nan 0.000 0.517 263 N N -0.218 118.413 118.700 -0.115 0.000 2.489 263 N HA 0.481 5.213 4.740 -0.013 0.000 0.284 263 N C -0.186 175.226 175.510 -0.163 0.000 1.158 263 N CA -0.450 52.539 53.050 -0.101 0.000 0.965 263 N CB 0.948 39.405 38.487 -0.051 0.000 1.195 263 N HN 0.221 nan 8.380 nan 0.000 0.506 267 A N 1.242 123.986 122.820 -0.127 0.000 3.687 267 A HA 1.051 5.363 4.320 -0.013 0.000 0.164 267 A C 0.768 178.153 177.584 -0.333 0.000 1.564 267 A CA -0.153 51.801 52.037 -0.139 0.000 0.896 267 A CB 0.719 19.609 19.000 -0.182 0.000 1.731 267 A HN 1.962 nan 8.150 nan 0.000 0.607 268 G N -2.317 106.157 108.800 -0.542 0.000 2.519 268 G HA2 0.522 4.474 3.960 -0.013 0.000 0.307 268 G HA3 0.522 4.474 3.960 -0.013 0.000 0.307 268 G C -2.494 172.066 174.900 -0.567 0.000 1.266 268 G CA -1.289 43.145 45.100 -1.110 0.000 0.970 268 G HN 0.217 nan 8.290 nan 0.000 0.481 269 P HA -0.116 nan 4.420 nan 0.000 0.217 269 P C 0.661 177.820 177.300 -0.234 0.000 1.151 269 P CA 1.231 64.182 63.100 -0.248 0.000 0.849 269 P CB 0.343 31.936 31.700 -0.178 0.000 0.787 270 D N -1.522 118.749 120.400 -0.214 0.000 2.388 270 D HA 0.231 4.863 4.640 -0.013 0.000 0.221 270 D C 1.074 177.270 176.300 -0.173 0.000 1.133 270 D CA 0.330 54.248 54.000 -0.137 0.000 0.831 270 D CB 0.312 41.111 40.800 -0.001 0.000 0.962 270 D HN 0.137 nan 8.370 nan 0.000 0.502 271 G N -0.052 108.615 108.800 -0.222 0.000 2.798 271 G HA2 0.568 4.520 3.960 -0.013 0.000 0.286 271 G HA3 0.568 4.520 3.960 -0.013 0.000 0.286 271 G C -0.621 174.183 174.900 -0.159 0.000 1.389 271 G CA -0.633 44.344 45.100 -0.205 0.000 0.894 271 G HN 0.008 nan 8.290 nan 0.000 0.488 272 V N -2.373 117.464 119.914 -0.127 0.000 2.732 272 V HA 0.758 4.870 4.120 -0.013 0.000 0.310 272 V C 0.714 176.737 176.094 -0.118 0.000 1.053 272 V CA 0.017 62.257 62.300 -0.101 0.000 0.957 272 V CB 1.254 33.041 31.823 -0.060 0.000 1.018 272 V HN 0.726 nan 8.190 nan 0.000 0.452 273 T N 2.596 117.077 114.554 -0.123 0.000 2.898 273 T HA 0.269 4.611 4.350 -0.013 0.000 0.241 273 T C 0.200 174.826 174.700 -0.123 0.000 1.024 273 T CA 0.984 62.995 62.100 -0.148 0.000 1.174 273 T CB -0.121 68.636 68.868 -0.185 0.000 0.873 273 T HN 0.577 nan 8.240 nan 0.000 0.422 274 L N 1.737 122.899 121.223 -0.102 0.000 2.349 274 L HA 0.750 5.082 4.340 -0.013 0.000 0.278 274 L C -1.623 175.236 176.870 -0.017 0.000 0.996 274 L CA -1.110 53.691 54.840 -0.064 0.000 0.825 274 L CB 1.526 43.550 42.059 -0.059 0.000 1.243 274 L HN 0.161 nan 8.230 nan 0.000 0.412 275 L N 5.239 126.462 121.223 -0.001 0.000 2.386 275 L HA 0.993 5.325 4.340 -0.013 0.000 0.271 275 L C -1.151 175.732 176.870 0.021 0.000 0.993 275 L CA -0.214 54.650 54.840 0.040 0.000 0.819 275 L CB 1.880 43.948 42.059 0.015 0.000 1.294 275 L HN 0.765 nan 8.230 nan 0.000 0.414 276 A N 4.036 126.901 122.820 0.075 0.000 2.359 276 A HA 0.761 5.074 4.320 -0.013 0.000 0.303 276 A C -1.100 176.473 177.584 -0.020 0.000 1.066 276 A CA -0.530 51.431 52.037 -0.126 0.000 0.730 276 A CB 0.944 19.689 19.000 -0.425 0.000 1.211 276 A HN 0.735 nan 8.150 nan 0.000 0.439 277 E N 2.642 122.879 120.200 0.061 0.000 2.129 277 E HA 0.300 4.642 4.350 -0.013 0.000 0.268 277 E C -0.790 175.874 176.600 0.107 0.000 0.900 277 E CA -0.975 55.474 56.400 0.082 0.000 0.755 277 E CB 0.893 30.630 29.700 0.062 0.000 1.117 277 E HN 0.653 nan 8.360 nan 0.000 0.410 278 N N 2.954 121.679 118.700 0.041 0.000 2.714 278 N HA -0.202 4.530 4.740 -0.013 0.000 0.253 278 N C -0.859 174.632 175.510 -0.032 0.000 1.024 278 N CA 0.908 53.957 53.050 -0.001 0.000 0.726 278 N CB -1.221 37.256 38.487 -0.017 0.000 0.908 278 N HN 0.600 nan 8.380 nan 0.000 0.542 279 H N 0.264 119.236 119.070 -0.163 0.000 2.483 279 H HA 0.424 4.972 4.556 -0.013 0.000 0.338 279 H C 0.128 175.351 175.328 -0.175 0.000 1.152 279 H CA -0.263 55.675 56.048 -0.184 0.000 1.264 279 H CB 1.939 31.540 29.762 -0.268 0.000 1.510 279 H HN 0.281 nan 8.280 nan 0.000 0.530 280 E N 0.049 120.205 120.200 -0.072 0.000 2.275 280 E HA 0.358 4.700 4.350 -0.013 0.000 0.270 280 E C 0.157 176.734 176.600 -0.040 0.000 0.882 280 E CA -0.080 56.283 56.400 -0.062 0.000 0.758 280 E CB 1.212 30.869 29.700 -0.071 0.000 1.195 280 E HN 0.825 nan 8.360 nan 0.000 0.419 281 G N 3.210 111.995 108.800 -0.026 0.000 2.143 281 G HA2 -0.272 3.680 3.960 -0.013 0.000 0.248 281 G HA3 -0.272 3.680 3.960 -0.013 0.000 0.248 281 G C -0.282 174.621 174.900 0.006 0.000 0.991 281 G CA 0.276 45.371 45.100 -0.009 0.000 0.689 281 G HN 0.536 nan 8.290 nan 0.000 0.522 282 L N 0.592 121.812 121.223 -0.005 0.000 2.367 282 L HA 0.688 5.020 4.340 -0.013 0.000 0.275 282 L C 0.306 177.187 176.870 0.018 0.000 1.129 282 L CA -0.340 54.496 54.840 -0.006 0.000 0.839 282 L CB 0.910 42.886 42.059 -0.138 0.000 1.133 282 L HN 0.201 nan 8.230 nan 0.000 0.453 283 L N 6.164 127.406 121.223 0.031 0.000 2.325 283 L HA 0.575 4.907 4.340 -0.013 0.000 0.281 283 L C -1.253 175.646 176.870 0.047 0.000 1.004 283 L CA -0.701 54.164 54.840 0.042 0.000 0.823 283 L CB 1.787 43.861 42.059 0.025 0.000 1.236 283 L HN 0.401 nan 8.230 nan 0.000 0.415 284 V N 3.078 123.032 119.914 0.066 0.000 2.409 284 V HA 0.576 4.688 4.120 -0.013 0.000 0.290 284 V C -0.141 175.963 176.094 0.016 0.000 1.017 284 V CA -0.386 61.943 62.300 0.047 0.000 0.841 284 V CB 1.792 33.669 31.823 0.090 0.000 1.003 284 V HN 0.872 nan 8.190 nan 0.000 0.426 285 T N 0.143 114.695 114.554 -0.004 0.000 2.894 285 T HA 0.635 4.977 4.350 -0.013 0.000 0.309 285 T C 0.602 175.283 174.700 -0.032 0.000 1.208 285 T CA 0.058 62.149 62.100 -0.015 0.000 1.016 285 T CB 1.752 70.616 68.868 -0.007 0.000 1.192 285 T HN 1.849 nan 8.240 nan 0.000 0.491 286 G N 2.115 110.891 108.800 -0.040 0.000 2.283 286 G HA2 -0.228 3.724 3.960 -0.013 0.000 0.280 286 G HA3 -0.228 3.724 3.960 -0.013 0.000 0.280 286 G C -0.109 174.740 174.900 -0.085 0.000 1.029 286 G CA 0.026 45.093 45.100 -0.055 0.000 0.840 286 G HN 0.989 nan 8.290 nan 0.000 0.505 287 N N 0.188 118.835 118.700 -0.088 0.000 2.456 287 N HA 0.308 5.040 4.740 -0.013 0.000 0.296 287 N C -0.777 174.659 175.510 -0.123 0.000 1.102 287 N CA -0.606 52.372 53.050 -0.121 0.000 0.924 287 N CB 1.083 39.505 38.487 -0.109 0.000 1.186 287 N HN 0.155 nan 8.380 nan 0.000 0.492 288 N N 2.493 121.105 118.700 -0.146 0.000 2.706 288 N HA 0.242 4.974 4.740 -0.013 0.000 0.240 288 N C -1.260 174.203 175.510 -0.078 0.000 1.039 288 N CA -0.293 52.725 53.050 -0.052 0.000 0.888 288 N CB 0.320 38.818 38.487 0.019 0.000 1.128 288 N HN 0.425 nan 8.380 nan 0.000 0.512 289 L N 4.447 125.572 121.223 -0.163 0.000 2.257 289 L HA 0.473 4.805 4.340 -0.013 0.000 0.290 289 L C -0.021 176.690 176.870 -0.266 0.000 1.044 289 L CA -0.866 53.767 54.840 -0.346 0.000 0.810 289 L CB -0.030 41.870 42.059 -0.264 0.000 1.193 289 L HN 0.269 nan 8.230 nan 0.000 0.425 290 F N 1.925 121.796 119.950 -0.131 0.000 2.631 290 F HA 0.806 5.324 4.527 -0.015 0.000 0.350 290 F C -2.444 173.188 175.800 -0.280 0.000 1.080 290 F CA -3.821 54.060 58.000 -0.199 0.000 1.026 290 F CB -0.701 38.202 39.000 -0.162 0.000 1.347 290 F HN 0.164 nan 8.300 nan 0.000 0.501 291 P HA -0.051 nan 4.420 nan 0.000 0.264 291 P C -0.745 176.421 177.300 -0.223 0.000 1.156 291 P CA 0.679 63.506 63.100 -0.455 0.000 0.756 291 P CB 0.147 31.296 31.700 -0.918 0.000 0.764 292 R N 1.981 122.385 120.500 -0.160 0.000 2.638 292 R HA 0.439 4.771 4.340 -0.013 0.000 0.269 292 R C 0.330 176.587 176.300 -0.072 0.000 1.393 292 R CA -0.738 55.294 56.100 -0.114 0.000 1.531 292 R CB -0.049 30.247 30.300 -0.007 0.000 1.327 292 R HN 0.435 nan 8.270 nan 0.000 0.709 293 G N 1.378 110.102 108.800 -0.126 0.000 2.699 293 G HA2 -0.047 3.905 3.960 -0.013 0.000 0.246 293 G HA3 -0.047 3.905 3.960 -0.013 0.000 0.246 293 G C 0.809 175.723 174.900 0.024 0.000 1.219 293 G CA -0.695 44.339 45.100 -0.110 0.000 0.866 293 G HN 0.616 nan 8.290 nan 0.000 0.572 294 R N -1.110 119.357 120.500 -0.054 0.000 2.148 294 R HA 0.065 4.397 4.340 -0.013 0.000 0.223 294 R C 0.737 177.036 176.300 -0.001 0.000 1.088 294 R CA 1.221 57.287 56.100 -0.058 0.000 0.985 294 R CB -0.256 29.964 30.300 -0.134 0.000 0.880 294 R HN 0.470 nan 8.270 nan 0.000 0.451 295 S N -1.262 114.422 115.700 -0.027 0.000 2.638 295 S HA 0.412 4.874 4.470 -0.013 0.000 0.274 295 S C 0.288 174.845 174.600 -0.071 0.000 1.157 295 S CA -1.111 57.072 58.200 -0.028 0.000 0.826 295 S CB 1.623 64.803 63.200 -0.033 0.000 1.139 295 S HN 0.070 nan 8.310 nan 0.000 0.474 296 L N -0.261 120.909 121.223 -0.089 0.000 2.500 296 L HA 0.546 4.879 4.340 -0.013 0.000 0.219 296 L C -0.249 176.536 176.870 -0.141 0.000 1.057 296 L CA 0.448 55.208 54.840 -0.134 0.000 0.854 296 L CB 0.083 42.053 42.059 -0.147 0.000 1.078 296 L HN 0.559 nan 8.230 nan 0.000 0.480 297 I N 0.170 120.652 120.570 -0.147 0.000 2.512 297 I HA 0.240 4.402 4.170 -0.013 0.000 0.287 297 I C -0.926 175.061 176.117 -0.217 0.000 1.069 297 I CA -0.212 60.961 61.300 -0.212 0.000 1.056 297 I CB 2.677 40.488 38.000 -0.315 0.000 1.229 297 I HN -0.015 nan 8.210 nan 0.000 0.429 298 E N 6.438 126.559 120.200 -0.133 0.000 2.283 298 E HA 0.434 4.776 4.350 -0.013 0.000 0.258 298 E C -1.745 174.971 176.600 0.193 0.000 0.893 298 E CA -0.542 55.842 56.400 -0.027 0.000 0.798 298 E CB 1.288 30.992 29.700 0.006 0.000 1.242 298 E HN 0.237 nan 8.360 nan 0.000 0.414 299 F N 1.791 121.742 119.950 0.001 0.000 2.436 299 F HA 0.360 4.879 4.527 -0.013 0.000 0.340 299 F C 0.665 176.477 175.800 0.021 0.000 1.113 299 F CA -0.964 57.037 58.000 0.002 0.000 1.022 299 F CB 1.994 40.999 39.000 0.008 0.000 1.128 299 F HN 0.191 nan 8.300 nan 0.000 0.466 300 T N 1.012 115.681 114.554 0.192 0.000 2.791 300 T HA 0.509 4.851 4.350 -0.013 0.000 0.288 300 T C 0.598 175.347 174.700 0.083 0.000 0.999 300 T CA 0.118 62.291 62.100 0.121 0.000 0.952 300 T CB 0.517 69.434 68.868 0.083 0.000 0.938 300 T HN 1.070 nan 8.240 nan 0.000 0.444 301 G N 3.721 112.569 108.800 0.080 0.000 2.283 301 G HA2 -0.226 3.726 3.960 -0.013 0.000 0.280 301 G HA3 -0.226 3.726 3.960 -0.013 0.000 0.280 301 G C 0.458 175.370 174.900 0.020 0.000 1.029 301 G CA 0.150 45.278 45.100 0.048 0.000 0.840 301 G HN 0.968 nan 8.290 nan 0.000 0.505 302 C N 0.446 119.752 119.300 0.010 0.000 2.398 302 C HA 0.724 5.176 4.460 -0.013 0.000 0.364 302 C C 0.432 175.404 174.990 -0.030 0.000 1.219 302 C CA -0.996 57.975 59.018 -0.079 0.000 2.312 302 C CB 1.019 28.554 27.740 -0.341 0.000 2.428 302 C HN 0.593 nan 8.230 nan 0.000 0.564 303 N N 0.358 119.033 118.700 -0.042 0.000 2.240 303 N HA 0.413 5.145 4.740 -0.013 0.000 0.302 303 N C -0.502 175.000 175.510 -0.013 0.000 1.106 303 N CA -0.679 52.366 53.050 -0.009 0.000 0.778 303 N CB 1.309 39.792 38.487 -0.007 0.000 1.431 303 N HN 0.547 nan 8.380 nan 0.000 0.479 304 R N -1.032 119.475 120.500 0.012 0.000 3.416 304 R HA -0.159 4.173 4.340 -0.013 0.000 0.263 304 R C -0.531 175.777 176.300 0.013 0.000 1.053 304 R CA 0.471 56.580 56.100 0.015 0.000 0.705 304 R CB -2.376 27.926 30.300 0.004 0.000 1.124 304 R HN 0.543 nan 8.270 nan 0.000 0.444 305 C N -1.453 117.864 119.300 0.028 0.000 2.354 305 C HA 0.807 5.259 4.460 -0.013 0.000 0.381 305 C C 0.938 175.996 174.990 0.113 0.000 1.240 305 C CA -0.518 58.520 59.018 0.033 0.000 2.089 305 C CB 2.066 29.756 27.740 -0.082 0.000 2.234 305 C HN 0.531 nan 8.230 nan 0.000 0.544 306 S N -0.228 115.551 115.700 0.131 0.000 2.619 306 S HA 0.636 5.098 4.470 -0.013 0.000 0.280 306 S C -1.558 173.118 174.600 0.128 0.000 1.150 306 S CA -0.337 57.933 58.200 0.117 0.000 0.978 306 S CB 0.994 64.232 63.200 0.064 0.000 1.041 306 S HN 0.531 nan 8.310 nan 0.000 0.485 307 V N 5.257 125.227 119.914 0.093 0.000 2.305 307 V HA 0.555 4.667 4.120 -0.013 0.000 0.275 307 V C -0.323 175.772 176.094 0.002 0.000 1.020 307 V CA -0.265 62.056 62.300 0.036 0.000 0.811 307 V CB 0.973 32.772 31.823 -0.040 0.000 1.031 307 V HN 0.960 nan 8.190 nan 0.000 0.439 308 T N 1.476 116.031 114.554 0.002 0.000 2.903 308 T HA 0.459 4.801 4.350 -0.013 0.000 0.299 308 T C 0.225 174.915 174.700 -0.016 0.000 1.093 308 T CA -0.607 61.489 62.100 -0.007 0.000 1.002 308 T CB 1.711 70.582 68.868 0.005 0.000 1.127 308 T HN 0.588 nan 8.240 nan 0.000 0.488 309 S N 2.322 118.011 115.700 -0.018 0.000 3.711 309 S HA -0.139 4.323 4.470 -0.013 0.000 0.374 309 S C -0.009 174.574 174.600 -0.029 0.000 0.969 309 S CA 0.303 58.492 58.200 -0.019 0.000 1.198 309 S CB -1.387 61.805 63.200 -0.014 0.000 0.903 309 S HN 0.706 nan 8.310 nan 0.000 0.493 310 N N 0.956 119.634 118.700 -0.037 0.000 2.381 310 N HA 0.441 5.173 4.740 -0.013 0.000 0.294 310 N C -0.371 175.116 175.510 -0.038 0.000 1.216 310 N CA -0.836 52.184 53.050 -0.050 0.000 0.803 310 N CB 1.102 39.548 38.487 -0.068 0.000 1.372 310 N HN 0.160 nan 8.380 nan 0.000 0.500 311 R N 1.867 122.341 120.500 -0.045 0.000 2.288 311 R HA 0.402 4.734 4.340 -0.013 0.000 0.326 311 R C -1.610 174.665 176.300 -0.041 0.000 0.959 311 R CA -0.527 55.558 56.100 -0.026 0.000 0.834 311 R CB -0.051 30.227 30.300 -0.038 0.000 1.157 311 R HN 0.414 nan 8.270 nan 0.000 0.470 312 L N 3.374 124.577 121.223 -0.033 0.000 2.341 312 L HA 0.472 4.804 4.340 -0.013 0.000 0.278 312 L C -0.177 176.664 176.870 -0.048 0.000 1.005 312 L CA -0.176 54.622 54.840 -0.070 0.000 0.818 312 L CB 1.850 43.846 42.059 -0.106 0.000 1.259 312 L HN 0.517 nan 8.230 nan 0.000 0.418 313 Q N 1.858 121.606 119.800 -0.087 0.000 2.275 313 Q HA 0.706 5.038 4.340 -0.013 0.000 0.266 313 Q C -0.928 174.920 176.000 -0.253 0.000 1.002 313 Q CA -0.447 55.285 55.803 -0.119 0.000 0.761 313 Q CB 2.048 30.730 28.738 -0.093 0.000 1.255 313 Q HN 0.838 nan 8.270 nan 0.000 0.446 314 G N 1.291 109.939 108.800 -0.253 0.000 2.569 314 G HA2 0.567 4.520 3.960 -0.013 0.000 0.300 314 G HA3 0.567 4.520 3.960 -0.013 0.000 0.300 314 G C -0.856 173.836 174.900 -0.346 0.000 1.269 314 G CA -0.396 44.483 45.100 -0.368 0.000 0.959 314 G HN 0.550 nan 8.290 nan 0.000 0.478 315 F N -0.518 119.134 119.950 -0.497 0.000 2.682 315 F HA 0.430 4.949 4.527 -0.014 0.000 0.308 315 F C -0.366 175.111 175.800 -0.538 0.000 1.093 315 F CA -1.048 56.605 58.000 -0.579 0.000 1.244 315 F CB -0.115 38.425 39.000 -0.766 0.000 1.052 315 F HN 0.251 nan 8.300 nan 0.000 0.573 316 Y N -1.606 118.780 120.300 0.143 0.000 2.644 316 Y HA 0.601 5.147 4.550 -0.007 0.000 0.338 316 Y C -2.529 173.421 175.900 0.083 0.000 1.119 316 Y CA -4.041 54.113 58.100 0.090 0.000 1.060 316 Y CB -0.264 38.220 38.460 0.041 0.000 1.294 316 Y HN -0.323 nan 8.280 nan 0.000 0.472 317 P HA 0.230 nan 4.420 nan 0.000 0.268 317 P C 0.247 177.662 177.300 0.191 0.000 1.208 317 P CA 1.361 64.597 63.100 0.227 0.000 0.777 317 P CB 0.348 32.146 31.700 0.162 0.000 0.875 321 R N 4.626 125.116 120.500 -0.017 0.000 2.480 321 R HA 0.665 4.997 4.340 -0.013 0.000 0.306 321 R C -1.466 174.852 176.300 0.030 0.000 0.958 321 R CA -0.916 55.221 56.100 0.061 0.000 0.861 321 R CB 2.452 32.812 30.300 0.100 0.000 1.171 321 R HN 0.262 nan 8.270 nan 0.000 0.445 322 L N 4.879 126.164 121.223 0.103 0.000 2.337 322 L HA 0.431 4.763 4.340 -0.013 0.000 0.269 322 L C -0.956 176.011 176.870 0.163 0.000 1.018 322 L CA -0.010 54.908 54.840 0.130 0.000 0.876 322 L CB 1.146 43.267 42.059 0.103 0.000 1.236 322 L HN 0.457 nan 8.230 nan 0.000 0.436 323 L N 2.562 123.878 121.223 0.155 0.000 2.313 323 L HA 0.537 4.869 4.340 -0.013 0.000 0.268 323 L C 0.427 177.361 176.870 0.107 0.000 1.010 323 L CA -1.167 53.753 54.840 0.133 0.000 0.814 323 L CB 0.952 43.075 42.059 0.107 0.000 1.304 323 L HN 0.557 nan 8.230 nan 0.000 0.441 324 N N 0.793 119.545 118.700 0.088 0.000 2.688 324 N HA -0.169 4.563 4.740 -0.013 0.000 0.258 324 N C 0.409 175.955 175.510 0.059 0.000 1.016 324 N CA 0.399 53.488 53.050 0.066 0.000 0.747 324 N CB -1.028 37.494 38.487 0.057 0.000 0.895 324 N HN 1.109 nan 8.380 nan 0.000 0.543 325 G N -0.330 108.505 108.800 0.058 0.000 2.374 325 G HA2 -0.310 3.642 3.960 -0.013 0.000 0.289 325 G HA3 -0.310 3.642 3.960 -0.013 0.000 0.289 325 G C 0.208 175.141 174.900 0.055 0.000 1.004 325 G CA 0.030 45.159 45.100 0.048 0.000 1.292 325 G HN 0.635 nan 8.290 nan 0.000 0.502 326 C N 1.776 121.121 119.300 0.075 0.000 2.415 326 C HA 0.613 5.065 4.460 -0.013 0.000 0.369 326 C C 0.841 175.872 174.990 0.069 0.000 1.279 326 C CA -0.468 58.603 59.018 0.088 0.000 1.886 326 C CB 0.591 28.422 27.740 0.151 0.000 2.468 326 C HN 0.627 nan 8.230 nan 0.000 0.553 327 K N 1.828 122.261 120.400 0.053 0.000 2.259 327 K HA 0.366 4.678 4.320 -0.013 0.000 0.252 327 K C 0.009 176.635 176.600 0.043 0.000 0.936 327 K CA -0.406 55.906 56.287 0.042 0.000 0.810 327 K CB 1.229 33.746 32.500 0.028 0.000 1.143 327 K HN 0.713 nan 8.250 nan 0.000 0.427 328 E N 0.897 121.122 120.200 0.041 0.000 2.360 328 E HA -0.237 4.105 4.350 -0.013 0.000 0.238 328 E C -0.756 175.874 176.600 0.050 0.000 1.186 328 E CA 0.362 56.785 56.400 0.038 0.000 0.719 328 E CB -1.103 28.613 29.700 0.027 0.000 1.236 328 E HN 0.476 nan 8.360 nan 0.000 0.386 329 N N 0.617 119.359 118.700 0.070 0.000 2.466 329 N HA 0.463 5.195 4.740 -0.013 0.000 0.294 329 N C -0.665 174.893 175.510 0.080 0.000 1.129 329 N CA -0.710 52.398 53.050 0.097 0.000 0.931 329 N CB 1.584 40.172 38.487 0.167 0.000 1.193 329 N HN 0.019 nan 8.380 nan 0.000 0.500 330 L N 2.586 123.857 121.223 0.081 0.000 2.287 330 L HA 0.492 4.824 4.340 -0.013 0.000 0.287 330 L C -1.082 175.821 176.870 0.055 0.000 1.022 330 L CA -0.314 54.561 54.840 0.058 0.000 0.814 330 L CB 0.495 42.582 42.059 0.046 0.000 1.217 330 L HN 0.387 nan 8.230 nan 0.000 0.420 331 I N 4.998 125.590 120.570 0.037 0.000 2.464 331 I HA 0.404 4.566 4.170 -0.013 0.000 0.277 331 I C -0.076 176.048 176.117 0.012 0.000 1.040 331 I CA -0.108 61.200 61.300 0.013 0.000 1.153 331 I CB 0.824 38.826 38.000 0.004 0.000 1.274 331 I HN 0.613 nan 8.210 nan 0.000 0.469 332 T N 3.458 118.014 114.554 0.003 0.000 2.843 332 T HA 0.635 4.977 4.350 -0.013 0.000 0.302 332 T C 0.119 174.812 174.700 -0.010 0.000 1.232 332 T CA 0.412 62.514 62.100 0.003 0.000 1.009 332 T CB 1.674 70.551 68.868 0.015 0.000 1.254 332 T HN 0.812 nan 8.240 nan 0.000 0.504 333 A N 2.530 125.345 122.820 -0.009 0.000 2.783 333 A HA -0.132 4.180 4.320 -0.013 0.000 0.292 333 A C 0.083 177.651 177.584 -0.027 0.000 1.495 333 A CA 0.875 52.905 52.037 -0.011 0.000 0.787 333 A CB -2.365 16.634 19.000 -0.002 0.000 1.017 333 A HN 0.706 nan 8.150 nan 0.000 0.516 334 N N -0.737 117.925 118.700 -0.062 0.000 2.370 334 N HA 0.463 5.195 4.740 -0.013 0.000 0.303 334 N C -0.598 174.836 175.510 -0.126 0.000 1.103 334 N CA -0.423 52.576 53.050 -0.085 0.000 0.848 334 N CB 1.219 39.630 38.487 -0.126 0.000 1.235 334 N HN 0.566 nan 8.380 nan 0.000 0.496 335 H N 1.150 120.130 119.070 -0.151 0.000 2.594 335 H HA 0.449 4.996 4.556 -0.014 0.000 0.304 335 H C -0.591 174.605 175.328 -0.220 0.000 1.068 335 H CA -0.368 55.582 56.048 -0.162 0.000 1.308 335 H CB 0.372 30.078 29.762 -0.093 0.000 1.409 335 H HN 0.398 nan 8.280 nan 0.000 0.460 336 I N 5.766 126.050 120.570 -0.477 0.000 2.390 336 I HA 0.261 4.423 4.170 -0.013 0.000 0.283 336 I C -0.514 175.476 176.117 -0.212 0.000 1.016 336 I CA -0.792 60.278 61.300 -0.385 0.000 1.151 336 I CB 0.980 38.507 38.000 -0.788 0.000 1.293 336 I HN 0.461 nan 8.210 nan 0.000 0.458 337 R N 5.990 126.488 120.500 -0.002 0.000 2.360 337 R HA 0.575 4.907 4.340 -0.013 0.000 0.318 337 R C -0.996 175.321 176.300 0.028 0.000 0.950 337 R CA -0.700 55.438 56.100 0.063 0.000 0.837 337 R CB 0.995 31.384 30.300 0.148 0.000 1.165 337 R HN 0.561 nan 8.270 nan 0.000 0.458 338 R N 2.493 123.021 120.500 0.046 0.000 2.445 338 R HA 0.676 5.008 4.340 -0.013 0.000 0.308 338 R C -1.155 175.055 176.300 -0.150 0.000 0.961 338 R CA -0.140 55.954 56.100 -0.010 0.000 0.862 338 R CB 1.574 31.941 30.300 0.111 0.000 1.144 338 R HN 0.816 nan 8.270 nan 0.000 0.447 339 T N 1.838 116.351 114.554 -0.069 0.000 2.645 339 T HA 0.423 4.765 4.350 -0.013 0.000 0.300 339 T C -1.511 173.193 174.700 0.007 0.000 1.210 339 T CA -0.874 61.178 62.100 -0.081 0.000 1.034 339 T CB 0.597 69.479 68.868 0.022 0.000 1.537 339 T HN 0.750 nan 8.240 nan 0.000 0.492 340 N N 1.663 120.318 118.700 -0.075 0.000 2.473 340 N HA 0.294 5.026 4.740 -0.013 0.000 0.291 340 N C -0.465 174.698 175.510 -0.579 0.000 1.083 340 N CA -0.485 52.452 53.050 -0.187 0.000 0.951 340 N CB 1.229 39.632 38.487 -0.139 0.000 1.164 340 N HN 0.694 nan 8.380 nan 0.000 0.480 341 E N 0.639 120.266 120.200 -0.956 0.000 2.820 341 E HA 0.032 4.374 4.350 -0.013 0.000 0.251 341 E C 0.879 176.980 176.600 -0.831 0.000 0.944 341 E CA 0.517 55.908 56.400 -1.682 0.000 0.955 341 E CB -0.115 29.200 29.700 -0.643 0.000 0.904 341 E HN 0.743 nan 8.360 nan 0.000 0.513 342 G N 3.893 112.269 108.800 -0.707 0.000 2.921 342 G HA2 -0.108 3.844 3.960 -0.013 0.000 0.213 342 G HA3 -0.108 3.844 3.960 -0.013 0.000 0.213 342 G C -0.503 174.449 174.900 0.087 0.000 1.143 342 G CA -0.133 44.879 45.100 -0.148 0.000 0.764 342 G HN 0.564 nan 8.290 nan 0.000 0.542 343 Y N 2.003 122.308 120.300 0.008 0.000 2.454 343 Y HA 0.425 4.968 4.550 -0.012 0.000 0.345 343 Y C -1.537 174.441 175.900 0.130 0.000 0.970 343 Y CA -3.322 54.855 58.100 0.128 0.000 1.204 343 Y CB 1.927 40.544 38.460 0.262 0.000 1.122 343 Y HN -0.059 nan 8.280 nan 0.000 0.514 344 P HA -0.261 nan 4.420 nan 0.000 0.222 344 P C -1.313 175.835 177.300 -0.253 0.000 1.159 344 P CA 2.642 65.638 63.100 -0.172 0.000 0.920 344 P CB -0.606 30.985 31.700 -0.182 0.000 0.793 345 P HA -0.163 nan 4.420 nan 0.000 0.217 345 P C 0.823 177.749 177.300 -0.623 0.000 1.148 345 P CA 1.428 64.188 63.100 -0.567 0.000 0.834 345 P CB -0.475 30.776 31.700 -0.748 0.000 0.783 346 F N -2.451 117.494 119.950 -0.008 0.000 2.653 346 F HA 0.236 4.754 4.527 -0.016 0.000 0.304 346 F C 1.154 176.985 175.800 0.051 0.000 1.092 346 F CA -0.583 57.473 58.000 0.094 0.000 1.279 346 F CB -0.410 38.727 39.000 0.230 0.000 1.044 346 F HN -0.214 nan 8.300 nan 0.000 0.564 347 I N 0.351 120.966 120.570 0.074 0.000 2.692 347 I HA 0.219 4.381 4.170 -0.013 0.000 0.284 347 I C 1.484 177.627 176.117 0.042 0.000 1.159 347 I CA 0.911 62.232 61.300 0.035 0.000 1.423 347 I CB 0.288 38.275 38.000 -0.023 0.000 1.380 347 I HN 0.440 nan 8.210 nan 0.000 0.580 348 G N 4.340 113.173 108.800 0.055 0.000 2.195 348 G HA2 -0.266 3.686 3.960 -0.013 0.000 0.246 348 G HA3 -0.266 3.686 3.960 -0.013 0.000 0.246 348 G C 0.403 175.347 174.900 0.074 0.000 0.984 348 G CA -0.193 44.936 45.100 0.049 0.000 0.633 348 G HN 0.568 nan 8.290 nan 0.000 0.525 349 R N 0.788 121.370 120.500 0.138 0.000 2.560 349 R HA 0.635 4.967 4.340 -0.013 0.000 0.270 349 R C 0.849 177.193 176.300 0.073 0.000 1.074 349 R CA 1.067 57.243 56.100 0.127 0.000 1.140 349 R CB 0.870 31.314 30.300 0.240 0.000 1.073 349 R HN 0.703 nan 8.270 nan 0.000 0.527 350 G N 0.329 109.044 108.800 -0.141 0.000 2.721 350 G HA2 0.159 4.111 3.960 -0.013 0.000 0.296 350 G HA3 0.159 4.111 3.960 -0.013 0.000 0.296 350 G C -1.079 173.461 174.900 -0.600 0.000 1.383 350 G CA -0.547 44.318 45.100 -0.392 0.000 0.788 350 G HN 0.690 nan 8.290 nan 0.000 0.500 351 N N -1.319 117.020 118.700 -0.602 0.000 2.200 351 N HA 0.264 4.996 4.740 -0.013 0.000 0.224 351 N C 1.340 176.686 175.510 -0.273 0.000 1.179 351 N CA 0.761 53.540 53.050 -0.452 0.000 0.877 351 N CB 0.794 39.001 38.487 -0.467 0.000 1.072 351 N HN 1.834 nan 8.380 nan 0.000 0.519 352 G N 0.404 109.079 108.800 -0.209 0.000 2.189 352 G HA2 -0.272 3.681 3.960 -0.013 0.000 0.267 352 G HA3 -0.272 3.681 3.960 -0.013 0.000 0.267 352 G C -0.365 174.451 174.900 -0.141 0.000 0.975 352 G CA 0.621 45.634 45.100 -0.145 0.000 0.644 352 G HN 0.364 nan 8.290 nan 0.000 0.537 353 L N 1.073 122.194 121.223 -0.170 0.000 2.334 353 L HA 0.597 4.929 4.340 -0.013 0.000 0.275 353 L C 0.429 177.280 176.870 -0.032 0.000 1.036 353 L CA -0.851 53.886 54.840 -0.172 0.000 0.807 353 L CB 1.286 43.115 42.059 -0.383 0.000 1.231 353 L HN 0.373 nan 8.230 nan 0.000 0.438 354 D N -1.083 119.339 120.400 0.038 0.000 2.437 354 D HA 0.084 4.716 4.640 -0.013 0.000 0.259 354 D C 0.094 176.486 176.300 0.154 0.000 1.118 354 D CA -0.612 53.442 54.000 0.090 0.000 1.017 354 D CB 0.789 41.638 40.800 0.082 0.000 1.120 354 D HN 0.372 nan 8.370 nan 0.000 0.541 355 D N -0.481 120.011 120.400 0.153 0.000 2.378 355 D HA -0.008 4.624 4.640 -0.013 0.000 0.227 355 D C 1.206 177.593 176.300 0.146 0.000 1.012 355 D CA 0.427 54.532 54.000 0.175 0.000 0.905 355 D CB 0.255 41.159 40.800 0.173 0.000 0.895 355 D HN 0.346 nan 8.370 nan 0.000 0.532 356 L N -0.479 120.834 121.223 0.152 0.000 2.585 356 L HA 0.006 4.338 4.340 -0.013 0.000 0.226 356 L C 1.898 178.873 176.870 0.176 0.000 1.113 356 L CA -0.094 54.821 54.840 0.126 0.000 0.876 356 L CB -0.008 42.113 42.059 0.103 0.000 1.072 356 L HN -0.017 nan 8.230 nan 0.000 0.468 357 Y N 1.461 121.828 120.300 0.111 0.000 2.293 357 Y HA 0.133 4.678 4.550 -0.009 0.000 0.291 357 Y C 1.340 177.369 175.900 0.215 0.000 1.137 357 Y CA 0.833 59.041 58.100 0.179 0.000 1.202 357 Y CB 0.109 38.642 38.460 0.122 0.000 0.990 357 Y HN 0.114 nan 8.280 nan 0.000 0.537 358 G N -1.053 107.900 108.800 0.255 0.000 2.712 358 G HA2 -0.182 3.770 3.960 -0.013 0.000 0.686 358 G HA3 -0.182 3.770 3.960 -0.013 0.000 0.686 358 G C 0.235 175.283 174.900 0.247 0.000 1.181 358 G CA -0.481 44.711 45.100 0.152 0.000 0.762 358 G HN 0.210 nan 8.290 nan 0.000 0.641 359 V N 0.655 120.701 119.914 0.220 0.000 2.427 359 V HA -0.011 4.101 4.120 -0.013 0.000 0.248 359 V C 1.643 177.891 176.094 0.257 0.000 1.051 359 V CA 1.952 64.419 62.300 0.279 0.000 1.048 359 V CB -0.265 31.775 31.823 0.363 0.000 0.666 359 V HN 0.847 nan 8.190 nan 0.000 0.456 360 V N 0.828 120.883 119.914 0.235 0.000 2.378 360 V HA 0.395 4.507 4.120 -0.013 0.000 0.288 360 V C -0.577 175.576 176.094 0.099 0.000 1.016 360 V CA -0.636 61.773 62.300 0.182 0.000 0.840 360 V CB 1.380 33.348 31.823 0.240 0.000 0.994 360 V HN 0.438 nan 8.190 nan 0.000 0.431 361 H N 6.360 125.411 119.070 -0.031 0.000 2.551 361 H HA 0.522 5.071 4.556 -0.012 0.000 0.321 361 H C -1.389 173.879 175.328 -0.099 0.000 1.028 361 H CA -0.639 55.313 56.048 -0.161 0.000 1.215 361 H CB 1.463 30.999 29.762 -0.376 0.000 1.414 361 H HN 0.392 nan 8.280 nan 0.000 0.480 362 I N 3.945 124.374 120.570 -0.234 0.000 2.406 362 I HA 0.362 4.524 4.170 -0.013 0.000 0.290 362 I C -0.087 175.951 176.117 -0.132 0.000 0.999 362 I CA -0.714 60.528 61.300 -0.096 0.000 1.124 362 I CB 1.234 39.194 38.000 -0.067 0.000 1.289 362 I HN 0.627 nan 8.210 nan 0.000 0.441 363 A N 4.606 127.425 122.820 -0.002 0.000 2.522 363 A HA 0.881 5.193 4.320 -0.013 0.000 0.285 363 A C 0.026 177.631 177.584 0.035 0.000 1.198 363 A CA -0.085 51.958 52.037 0.011 0.000 0.742 363 A CB 1.102 20.152 19.000 0.083 0.000 1.176 363 A HN 1.056 nan 8.150 nan 0.000 0.444 364 G N 1.034 109.843 108.800 0.016 0.000 2.333 364 G HA2 0.470 4.422 3.960 -0.013 0.000 0.288 364 G HA3 0.470 4.422 3.960 -0.013 0.000 0.288 364 G C -2.218 172.693 174.900 0.018 0.000 1.286 364 G CA -0.676 44.441 45.100 0.028 0.000 0.865 364 G HN 0.473 nan 8.290 nan 0.000 0.506 365 D N 0.173 120.588 120.400 0.025 0.000 2.350 365 D HA 0.427 5.059 4.640 -0.013 0.000 0.238 365 D C 0.305 176.622 176.300 0.028 0.000 0.989 365 D CA -0.674 53.340 54.000 0.023 0.000 0.921 365 D CB 1.410 42.225 40.800 0.025 0.000 1.297 365 D HN 0.450 nan 8.370 nan 0.000 0.490 366 N N 0.859 119.576 118.700 0.028 0.000 2.696 366 N HA -0.165 4.567 4.740 -0.013 0.000 0.249 366 N C -0.670 174.858 175.510 0.031 0.000 1.090 366 N CA 0.626 53.693 53.050 0.029 0.000 0.716 366 N CB -0.792 37.712 38.487 0.028 0.000 1.020 366 N HN 0.444 nan 8.380 nan 0.000 0.548 367 N N 0.765 119.484 118.700 0.031 0.000 2.524 367 N HA 0.279 5.011 4.740 -0.013 0.000 0.283 367 N C 0.051 175.580 175.510 0.031 0.000 1.142 367 N CA -0.298 52.775 53.050 0.038 0.000 0.984 367 N CB 1.559 40.072 38.487 0.043 0.000 1.155 367 N HN 0.153 nan 8.380 nan 0.000 0.467 368 L N 3.005 124.249 121.223 0.035 0.000 2.324 368 L HA 0.464 4.796 4.340 -0.013 0.000 0.274 368 L C -1.263 175.629 176.870 0.036 0.000 1.012 368 L CA -0.477 54.382 54.840 0.032 0.000 0.859 368 L CB 0.397 42.473 42.059 0.029 0.000 1.224 368 L HN 0.339 nan 8.230 nan 0.000 0.429 369 I N 4.982 125.575 120.570 0.038 0.000 2.307 369 I HA 0.526 4.688 4.170 -0.013 0.000 0.287 369 I C 0.169 176.324 176.117 0.064 0.000 1.054 369 I CA 0.362 61.695 61.300 0.055 0.000 1.218 369 I CB 0.706 38.746 38.000 0.067 0.000 1.398 369 I HN 0.699 nan 8.210 nan 0.000 0.475 370 S N 2.158 117.893 115.700 0.059 0.000 2.685 370 S HA 0.590 5.052 4.470 -0.013 0.000 0.282 370 S C -0.197 174.436 174.600 0.054 0.000 1.159 370 S CA -0.906 57.329 58.200 0.059 0.000 0.833 370 S CB 1.480 64.704 63.200 0.040 0.000 1.151 370 S HN 0.554 nan 8.310 nan 0.000 0.485 371 D N 0.493 120.926 120.400 0.055 0.000 2.701 371 D HA -0.158 4.475 4.640 -0.013 0.000 0.235 371 D C -0.821 175.499 176.300 0.033 0.000 1.155 371 D CA 0.925 54.950 54.000 0.043 0.000 0.649 371 D CB -1.577 39.239 40.800 0.026 0.000 1.050 371 D HN 0.535 nan 8.370 nan 0.000 0.425 372 N N 0.263 118.998 118.700 0.058 0.000 2.370 372 N HA 0.504 5.236 4.740 -0.013 0.000 0.303 372 N C -0.550 174.956 175.510 -0.007 0.000 1.103 372 N CA -0.597 52.436 53.050 -0.028 0.000 0.848 372 N CB 1.651 40.101 38.487 -0.061 0.000 1.235 372 N HN 0.211 nan 8.380 nan 0.000 0.496 373 L N 2.197 123.303 121.223 -0.195 0.000 2.298 373 L HA 0.491 4.823 4.340 -0.013 0.000 0.284 373 L C -1.289 175.324 176.870 -0.428 0.000 1.013 373 L CA -0.668 54.064 54.840 -0.179 0.000 0.824 373 L CB 0.298 42.244 42.059 -0.190 0.000 1.221 373 L HN 0.357 nan 8.230 nan 0.000 0.418 374 F N 4.181 123.978 119.950 -0.256 0.000 2.385 374 F HA 0.522 5.041 4.527 -0.014 0.000 0.360 374 F C 0.608 176.291 175.800 -0.195 0.000 1.122 374 F CA -0.455 57.413 58.000 -0.221 0.000 1.090 374 F CB 1.640 40.532 39.000 -0.179 0.000 1.150 374 F HN 0.470 nan 8.300 nan 0.000 0.472 375 A N 4.655 127.478 122.820 0.005 0.000 2.293 375 A HA 0.502 4.814 4.320 -0.013 0.000 0.312 375 A C -1.808 175.869 177.584 0.155 0.000 1.309 375 A CA -0.521 51.558 52.037 0.070 0.000 0.839 375 A CB -0.054 19.015 19.000 0.115 0.000 1.155 375 A HN 0.660 nan 8.150 nan 0.000 0.501 376 Y N 3.616 123.934 120.300 0.029 0.000 2.328 376 Y HA 0.510 5.051 4.550 -0.015 0.000 0.333 376 Y C -0.424 175.500 175.900 0.040 0.000 0.958 376 Y CA -0.904 57.224 58.100 0.046 0.000 1.167 376 Y CB 1.219 39.703 38.460 0.041 0.000 1.151 376 Y HN 0.628 nan 8.280 nan 0.000 0.470 377 N N 6.349 124.931 118.700 -0.196 0.000 2.617 377 N HA 0.405 5.137 4.740 -0.013 0.000 0.263 377 N C -2.308 173.050 175.510 -0.253 0.000 1.074 377 N CA -0.065 52.919 53.050 -0.110 0.000 0.841 377 N CB 1.245 39.715 38.487 -0.028 0.000 1.221 377 N HN 0.428 nan 8.380 nan 0.000 0.529 378 V N 4.106 123.882 119.914 -0.229 0.000 2.686 378 V HA 0.450 4.562 4.120 -0.013 0.000 0.306 378 V C -2.265 173.837 176.094 0.012 0.000 1.065 378 V CA -1.734 60.464 62.300 -0.170 0.000 0.894 378 V CB 2.304 33.937 31.823 -0.317 0.000 1.004 378 V HN 0.467 nan 8.190 nan 0.000 0.424 379 P HA 0.082 nan 4.420 nan 0.000 0.261 379 P C -2.025 175.310 177.300 0.059 0.000 1.183 379 P CA -0.551 62.566 63.100 0.030 0.000 0.761 379 P CB 0.296 32.002 31.700 0.011 0.000 0.785 380 P HA -0.267 nan 4.420 nan 0.000 0.218 380 P C 1.089 178.425 177.300 0.060 0.000 1.152 380 P CA 2.031 65.173 63.100 0.069 0.000 0.857 380 P CB -0.222 31.510 31.700 0.053 0.000 0.787 381 A N -1.336 121.511 122.820 0.045 0.000 2.168 381 A HA -0.097 4.215 4.320 -0.013 0.000 0.215 381 A C 1.809 179.417 177.584 0.041 0.000 1.152 381 A CA 1.195 53.254 52.037 0.037 0.000 0.716 381 A CB -0.822 18.193 19.000 0.026 0.000 0.794 381 A HN 0.153 nan 8.150 nan 0.000 0.465 382 N N -0.372 118.357 118.700 0.048 0.000 2.299 382 N HA 0.171 4.903 4.740 -0.013 0.000 0.187 382 N C 0.066 175.623 175.510 0.079 0.000 1.099 382 N CA 0.103 53.184 53.050 0.052 0.000 0.867 382 N CB 0.203 38.712 38.487 0.038 0.000 0.974 382 N HN 0.443 nan 8.380 nan 0.000 0.477 383 I N 1.625 122.252 120.570 0.094 0.000 2.517 383 I HA 0.089 4.251 4.170 -0.013 0.000 0.285 383 I C 0.349 176.521 176.117 0.092 0.000 1.106 383 I CA -0.310 61.063 61.300 0.122 0.000 1.402 383 I CB 0.575 38.658 38.000 0.138 0.000 1.399 383 I HN -0.055 nan 8.210 nan 0.000 0.535 384 A N 9.066 131.946 122.820 0.099 0.000 2.271 384 A HA 0.699 5.011 4.320 -0.013 0.000 0.317 384 A C -2.572 175.059 177.584 0.078 0.000 1.245 384 A CA -1.577 50.506 52.037 0.077 0.000 0.857 384 A CB 0.573 19.617 19.000 0.073 0.000 1.175 384 A HN 0.363 nan 8.150 nan 0.000 0.512 385 P HA 0.378 nan 4.420 nan 0.000 0.279 385 P C -0.124 177.202 177.300 0.044 0.000 1.252 385 P CA -0.146 62.982 63.100 0.047 0.000 0.811 385 P CB 1.171 32.895 31.700 0.041 0.000 1.035 386 A N 2.160 125.002 122.820 0.037 0.000 2.567 386 A HA 0.374 4.686 4.320 -0.013 0.000 0.240 386 A C 1.508 179.111 177.584 0.031 0.000 1.053 386 A CA 1.147 53.205 52.037 0.034 0.000 0.755 386 A CB -1.612 17.404 19.000 0.027 0.000 0.978 386 A HN 0.861 nan 8.150 nan 0.000 0.507 387 G N 0.905 109.724 108.800 0.032 0.000 2.225 387 G HA2 0.119 4.071 3.960 -0.013 0.000 0.254 387 G HA3 0.119 4.071 3.960 -0.013 0.000 0.254 387 G C 0.640 175.557 174.900 0.028 0.000 0.988 387 G CA 0.577 45.693 45.100 0.027 0.000 0.625 387 G HN 2.249 nan 8.290 nan 0.000 0.527 388 A N 0.171 123.012 122.820 0.034 0.000 2.340 388 A HA 0.684 4.996 4.320 -0.013 0.000 0.268 388 A C 0.445 178.043 177.584 0.024 0.000 1.100 388 A CA 0.099 52.155 52.037 0.032 0.000 0.803 388 A CB 0.408 19.432 19.000 0.040 0.000 1.043 388 A HN 0.440 nan 8.150 nan 0.000 0.488 389 Q N 1.345 121.149 119.800 0.007 0.000 2.279 389 Q HA 0.267 4.599 4.340 -0.013 0.000 0.256 389 Q C -2.313 173.658 176.000 -0.047 0.000 0.937 389 Q CA -1.603 54.187 55.803 -0.023 0.000 0.933 389 Q CB 0.799 29.518 28.738 -0.032 0.000 1.189 389 Q HN 0.438 nan 8.270 nan 0.000 0.417 390 P HA -0.020 nan 4.420 nan 0.000 0.266 390 P C -0.976 176.205 177.300 -0.197 0.000 1.195 390 P CA 0.325 63.311 63.100 -0.189 0.000 0.768 390 P CB 0.644 32.020 31.700 -0.540 0.000 0.838 391 T N 3.934 118.417 114.554 -0.119 0.000 2.756 391 T HA 0.128 4.470 4.350 -0.013 0.000 0.290 391 T C 1.059 175.680 174.700 -0.131 0.000 0.985 391 T CA -0.410 61.626 62.100 -0.108 0.000 0.955 391 T CB 0.958 69.800 68.868 -0.044 0.000 0.930 391 T HN 0.292 nan 8.240 nan 0.000 0.451 392 Q N 2.183 121.846 119.800 -0.229 0.000 2.033 392 Q HA 0.208 4.540 4.340 -0.013 0.000 0.196 392 Q C 0.505 176.335 176.000 -0.283 0.000 0.970 392 Q CA 1.189 56.794 55.803 -0.329 0.000 0.828 392 Q CB 0.199 28.511 28.738 -0.711 0.000 0.895 392 Q HN 0.653 nan 8.270 nan 0.000 0.440 393 I N 1.334 121.724 120.570 -0.300 0.000 2.410 393 I HA 0.226 4.388 4.170 -0.013 0.000 0.286 393 I C -1.101 174.930 176.117 -0.144 0.000 1.009 393 I CA -0.908 60.280 61.300 -0.187 0.000 1.111 393 I CB 1.964 39.836 38.000 -0.214 0.000 1.262 393 I HN -0.027 nan 8.210 nan 0.000 0.443 394 L N 8.313 129.451 121.223 -0.143 0.000 2.325 394 L HA 0.551 4.883 4.340 -0.013 0.000 0.281 394 L C -0.824 175.887 176.870 -0.266 0.000 1.004 394 L CA -0.247 54.475 54.840 -0.195 0.000 0.823 394 L CB 1.203 43.124 42.059 -0.230 0.000 1.236 394 L HN 0.351 nan 8.230 nan 0.000 0.415 395 I N 6.313 126.765 120.570 -0.197 0.000 2.316 395 I HA 0.252 4.414 4.170 -0.013 0.000 0.286 395 I C 1.429 177.432 176.117 -0.189 0.000 1.107 395 I CA -0.073 61.120 61.300 -0.177 0.000 1.219 395 I CB 0.181 38.119 38.000 -0.105 0.000 1.455 395 I HN 0.853 nan 8.210 nan 0.000 0.498 396 A N 4.718 127.351 122.820 -0.312 0.000 1.940 396 A HA 0.222 4.534 4.320 -0.013 0.000 0.219 396 A C 1.188 178.705 177.584 -0.112 0.000 1.176 396 A CA 1.479 53.363 52.037 -0.254 0.000 0.631 396 A CB -0.180 18.593 19.000 -0.379 0.000 0.814 396 A HN 0.743 nan 8.150 nan 0.000 0.446 397 G N -4.536 104.208 108.800 -0.093 0.000 2.466 397 G HA2 0.626 4.578 3.960 -0.013 0.000 0.291 397 G HA3 0.626 4.578 3.960 -0.013 0.000 0.291 397 G C -0.303 174.572 174.900 -0.043 0.000 1.460 397 G CA 0.104 45.174 45.100 -0.051 0.000 0.791 397 G HN 1.873 nan 8.290 nan 0.000 0.505 398 G N -0.665 108.114 108.800 -0.034 0.000 2.392 398 G HA2 0.471 4.423 3.960 -0.013 0.000 0.677 398 G HA3 0.471 4.423 3.960 -0.013 0.000 0.677 398 G C -1.674 173.208 174.900 -0.031 0.000 1.334 398 G CA 0.113 45.200 45.100 -0.023 0.000 0.961 398 G HN 1.156 nan 8.290 nan 0.000 0.616 399 D N -0.591 119.804 120.400 -0.009 0.000 2.350 399 D HA 0.759 5.391 4.640 -0.013 0.000 0.245 399 D C 0.776 177.098 176.300 0.037 0.000 1.036 399 D CA 1.064 55.068 54.000 0.006 0.000 0.848 399 D CB 1.458 42.279 40.800 0.034 0.000 1.307 399 D HN 2.144 nan 8.370 nan 0.000 0.469 400 A N 2.721 125.579 122.820 0.065 0.000 2.899 400 A HA -0.240 4.072 4.320 -0.013 0.000 0.257 400 A C 0.139 177.745 177.584 0.037 0.000 1.335 400 A CA 0.474 52.553 52.037 0.069 0.000 0.924 400 A CB -2.425 16.614 19.000 0.066 0.000 1.105 400 A HN 0.649 nan 8.150 nan 0.000 0.765 401 N N -0.400 118.311 118.700 0.019 0.000 2.492 401 N HA 0.354 5.087 4.740 -0.013 0.000 0.260 401 N C -0.232 175.284 175.510 0.010 0.000 1.215 401 N CA 0.709 53.765 53.050 0.011 0.000 0.923 401 N CB 1.110 39.594 38.487 -0.005 0.000 1.092 401 N HN 0.309 nan 8.380 nan 0.000 0.448 402 V N 2.311 122.232 119.914 0.012 0.000 2.487 402 V HA 0.310 4.422 4.120 -0.013 0.000 0.298 402 V C -0.029 176.072 176.094 0.011 0.000 1.028 402 V CA -0.751 61.556 62.300 0.012 0.000 0.860 402 V CB 1.941 33.773 31.823 0.016 0.000 0.991 402 V HN 0.289 nan 8.190 nan 0.000 0.427 403 V N 4.363 124.280 119.914 0.005 0.000 2.349 403 V HA 0.851 4.963 4.120 -0.013 0.000 0.284 403 V C 0.169 176.271 176.094 0.012 0.000 1.014 403 V CA -0.261 62.044 62.300 0.008 0.000 0.826 403 V CB 1.320 33.136 31.823 -0.012 0.000 1.009 403 V HN 1.006 nan 8.190 nan 0.000 0.431 404 A N 3.876 126.712 122.820 0.026 0.000 2.435 404 A HA 0.851 5.163 4.320 -0.013 0.000 0.304 404 A C -0.418 177.191 177.584 0.043 0.000 1.064 404 A CA -1.010 51.044 52.037 0.028 0.000 0.727 404 A CB 1.394 20.407 19.000 0.021 0.000 1.284 404 A HN 1.405 nan 8.150 nan 0.000 0.415 405 L N 1.295 122.544 121.223 0.044 0.000 3.844 405 L HA -0.174 4.158 4.340 -0.013 0.000 0.580 405 L C -1.145 175.777 176.870 0.086 0.000 1.156 405 L CA 0.636 55.509 54.840 0.055 0.000 0.848 405 L CB -1.490 40.593 42.059 0.039 0.000 1.283 405 L HN 0.719 nan 8.230 nan 0.000 0.803 406 N N 2.239 121.005 118.700 0.109 0.000 2.491 406 N HA 0.246 4.978 4.740 -0.013 0.000 0.274 406 N C -0.845 174.771 175.510 0.175 0.000 1.023 406 N CA -0.558 52.592 53.050 0.166 0.000 0.902 406 N CB 1.257 39.835 38.487 0.152 0.000 1.267 406 N HN 0.517 nan 8.380 nan 0.000 0.503 407 H N 2.321 121.441 119.070 0.083 0.000 2.604 407 H HA 0.322 4.870 4.556 -0.012 0.000 0.306 407 H C -0.855 174.478 175.328 0.009 0.000 1.075 407 H CA -0.388 55.681 56.048 0.035 0.000 1.357 407 H CB 1.036 30.816 29.762 0.030 0.000 1.426 407 H HN 0.108 nan 8.280 nan 0.000 0.470 408 V N 6.362 125.997 119.914 -0.464 0.000 2.513 408 V HA 0.252 4.364 4.120 -0.013 0.000 0.299 408 V C -0.354 175.391 176.094 -0.582 0.000 1.035 408 V CA -0.681 61.271 62.300 -0.581 0.000 0.889 408 V CB 1.755 32.887 31.823 -1.152 0.000 0.988 408 V HN 0.525 nan 8.190 nan 0.000 0.440 409 V N 3.890 123.601 119.914 -0.339 0.000 2.525 409 V HA 0.791 4.903 4.120 -0.013 0.000 0.299 409 V C -0.350 175.724 176.094 -0.033 0.000 1.034 409 V CA -0.336 61.851 62.300 -0.188 0.000 0.863 409 V CB 1.885 33.631 31.823 -0.129 0.000 0.999 409 V HN 1.029 nan 8.190 nan 0.000 0.423 410 S N 1.153 116.861 115.700 0.013 0.000 2.550 410 S HA 0.406 4.868 4.470 -0.013 0.000 0.270 410 S C 0.194 174.859 174.600 0.108 0.000 1.145 410 S CA -0.422 57.847 58.200 0.115 0.000 0.852 410 S CB 1.987 65.237 63.200 0.083 0.000 1.119 410 S HN 0.784 nan 8.310 nan 0.000 0.465 411 D N 0.549 121.041 120.400 0.154 0.000 2.348 411 D HA -0.024 4.608 4.640 -0.013 0.000 0.216 411 D C 0.983 177.342 176.300 0.099 0.000 0.970 411 D CA 0.890 54.956 54.000 0.110 0.000 0.889 411 D CB -0.344 40.519 40.800 0.105 0.000 0.912 411 D HN 0.645 nan 8.370 nan 0.000 0.524 412 V N -3.612 116.369 119.914 0.111 0.000 3.102 412 V HA 0.793 4.905 4.120 -0.013 0.000 0.312 412 V C -0.132 175.981 176.094 0.032 0.000 1.135 412 V CA -1.276 61.067 62.300 0.072 0.000 1.022 412 V CB 1.270 33.148 31.823 0.092 0.000 1.056 412 V HN 0.121 nan 8.190 nan 0.000 0.436 413 A N 1.612 124.443 122.820 0.018 0.000 2.548 413 A HA 0.586 4.899 4.320 -0.013 0.000 0.247 413 A C 0.419 177.986 177.584 -0.028 0.000 1.067 413 A CA 0.933 52.969 52.037 -0.001 0.000 0.757 413 A CB -0.283 18.713 19.000 -0.006 0.000 0.996 413 A HN 1.816 nan 8.150 nan 0.000 0.504 414 S N 1.678 117.362 115.700 -0.026 0.000 2.546 414 S HA 0.485 4.947 4.470 -0.013 0.000 0.274 414 S C -1.185 173.411 174.600 -0.008 0.000 1.121 414 S CA -0.718 57.442 58.200 -0.066 0.000 0.887 414 S CB 1.328 64.432 63.200 -0.160 0.000 1.094 414 S HN 0.651 nan 8.310 nan 0.000 0.474 415 Q N 2.893 122.658 119.800 -0.057 0.000 2.377 415 Q HA 0.280 4.612 4.340 -0.013 0.000 0.249 415 Q C 0.915 176.899 176.000 -0.027 0.000 1.005 415 Q CA -0.014 55.748 55.803 -0.069 0.000 0.912 415 Q CB 0.400 29.081 28.738 -0.095 0.000 1.223 415 Q HN 0.867 nan 8.270 nan 0.000 0.459 416 H N 0.174 119.118 119.070 -0.210 0.000 2.352 416 H HA -0.024 4.524 4.556 -0.014 0.000 0.299 416 H C 0.230 175.385 175.328 -0.289 0.000 1.097 416 H CA 0.696 56.579 56.048 -0.275 0.000 1.311 416 H CB 0.725 30.352 29.762 -0.225 0.000 1.377 416 H HN 0.178 nan 8.280 nan 0.000 0.504 417 V N 1.151 121.016 119.914 -0.082 0.000 2.808 417 V HA 0.287 4.399 4.120 -0.013 0.000 0.308 417 V C -0.676 175.339 176.094 -0.132 0.000 1.099 417 V CA -0.791 61.434 62.300 -0.124 0.000 0.920 417 V CB 2.769 34.529 31.823 -0.106 0.000 1.014 417 V HN -0.109 nan 8.190 nan 0.000 0.425 418 V N 5.254 125.091 119.914 -0.129 0.000 2.577 418 V HA 0.506 4.618 4.120 -0.013 0.000 0.303 418 V C -0.864 175.167 176.094 -0.105 0.000 1.042 418 V CA -0.523 61.698 62.300 -0.132 0.000 0.872 418 V CB 2.022 33.795 31.823 -0.083 0.000 0.998 418 V HN 0.593 nan 8.190 nan 0.000 0.423 419 L N 3.456 124.613 121.223 -0.110 0.000 2.298 419 L HA 0.497 4.829 4.340 -0.013 0.000 0.284 419 L C -0.009 176.890 176.870 0.049 0.000 1.013 419 L CA -0.125 54.681 54.840 -0.057 0.000 0.824 419 L CB 1.294 43.312 42.059 -0.069 0.000 1.221 419 L HN 0.728 nan 8.230 nan 0.000 0.418 420 D N 2.231 122.674 120.400 0.071 0.000 2.368 420 D HA 0.240 4.873 4.640 -0.013 0.000 0.240 420 D C 1.229 177.595 176.300 0.109 0.000 1.169 420 D CA 0.171 54.258 54.000 0.145 0.000 0.906 420 D CB 1.511 42.325 40.800 0.024 0.000 1.187 420 D HN 0.664 nan 8.370 nan 0.000 0.435 421 A N 1.761 124.634 122.820 0.088 0.000 2.186 421 A HA -0.127 4.185 4.320 -0.013 0.000 0.219 421 A C 2.027 179.608 177.584 -0.005 0.000 1.159 421 A CA 1.366 53.428 52.037 0.041 0.000 0.680 421 A CB -0.383 18.596 19.000 -0.035 0.000 0.787 421 A HN 0.474 nan 8.150 nan 0.000 0.467 422 S N -0.463 115.227 115.700 -0.017 0.000 2.425 422 S HA -0.009 4.453 4.470 -0.013 0.000 0.225 422 S C 1.294 175.865 174.600 -0.048 0.000 1.024 422 S CA 0.703 58.883 58.200 -0.033 0.000 0.951 422 S CB -0.414 62.767 63.200 -0.030 0.000 0.796 422 S HN 0.842 nan 8.310 nan 0.000 0.498 423 T N 2.515 117.042 114.554 -0.045 0.000 2.937 423 T HA 0.328 4.670 4.350 -0.013 0.000 0.316 423 T C 0.024 174.654 174.700 -0.116 0.000 1.079 423 T CA -0.220 61.839 62.100 -0.068 0.000 1.131 423 T CB 0.641 69.476 68.868 -0.054 0.000 1.000 423 T HN 0.288 nan 8.240 nan 0.000 0.549 424 T N -0.926 113.524 114.554 -0.174 0.000 2.909 424 T HA 0.423 4.765 4.350 -0.013 0.000 0.299 424 T C -0.314 174.198 174.700 -0.313 0.000 1.073 424 T CA -0.976 60.893 62.100 -0.385 0.000 0.999 424 T CB 0.980 69.476 68.868 -0.621 0.000 1.098 424 T HN 0.871 nan 8.240 nan 0.000 0.477 425 H N -0.852 118.215 119.070 -0.006 0.000 2.731 425 H HA -0.136 4.413 4.556 -0.013 0.000 0.305 425 H C 0.363 175.684 175.328 -0.010 0.000 1.132 425 H CA 0.677 56.720 56.048 -0.008 0.000 1.148 425 H CB -2.456 27.303 29.762 -0.005 0.000 1.379 425 H HN 0.715 nan 8.280 nan 0.000 0.398 426 S N 0.553 116.279 115.700 0.044 0.000 2.600 426 S HA 0.460 4.922 4.470 -0.013 0.000 0.265 426 S C 0.911 175.523 174.600 0.019 0.000 1.325 426 S CA -0.529 57.681 58.200 0.017 0.000 1.002 426 S CB 1.758 64.948 63.200 -0.017 0.000 0.921 426 S HN 0.259 nan 8.310 nan 0.000 0.554 427 K N 1.203 121.607 120.400 0.007 0.000 2.565 427 K HA 0.483 4.795 4.320 -0.013 0.000 0.249 427 K C -1.820 174.776 176.600 -0.007 0.000 0.958 427 K CA -0.518 55.770 56.287 0.003 0.000 0.806 427 K CB 2.069 34.575 32.500 0.010 0.000 1.194 427 K HN 0.306 nan 8.250 nan 0.000 0.434 428 V N 4.994 124.899 119.914 -0.015 0.000 2.407 428 V HA 0.466 4.578 4.120 -0.013 0.000 0.291 428 V C -0.595 175.491 176.094 -0.014 0.000 1.018 428 V CA -0.808 61.480 62.300 -0.020 0.000 0.842 428 V CB 1.270 33.070 31.823 -0.039 0.000 0.996 428 V HN 0.569 nan 8.190 nan 0.000 0.426 429 L N 3.670 124.890 121.223 -0.004 0.000 2.362 429 L HA 0.640 4.972 4.340 -0.013 0.000 0.275 429 L C -0.152 176.725 176.870 0.011 0.000 0.998 429 L CA -0.914 53.927 54.840 0.001 0.000 0.820 429 L CB 1.840 43.902 42.059 0.005 0.000 1.270 429 L HN 0.546 nan 8.230 nan 0.000 0.415 430 D N 1.495 121.902 120.400 0.012 0.000 2.692 430 D HA -0.170 4.462 4.640 -0.013 0.000 0.233 430 D C 0.299 176.628 176.300 0.049 0.000 1.172 430 D CA 1.057 55.073 54.000 0.027 0.000 0.636 430 D CB -0.815 39.999 40.800 0.024 0.000 1.028 430 D HN 0.611 nan 8.370 nan 0.000 0.419 431 S N -0.621 115.107 115.700 0.047 0.000 2.952 431 S HA 0.543 5.005 4.470 -0.013 0.000 0.251 431 S C 0.638 175.322 174.600 0.141 0.000 1.021 431 S CA -0.005 58.241 58.200 0.077 0.000 1.067 431 S CB 1.721 64.937 63.200 0.026 0.000 1.002 431 S HN 0.839 nan 8.310 nan 0.000 0.574 432 G N 1.404 110.258 108.800 0.089 0.000 2.326 432 G HA2 0.202 4.154 3.960 -0.013 0.000 0.413 432 G HA3 0.202 4.154 3.960 -0.013 0.000 0.413 432 G C -0.410 174.426 174.900 -0.107 0.000 1.444 432 G CA -0.452 44.627 45.100 -0.035 0.000 1.002 432 G HN 0.291 nan 8.290 nan 0.000 0.649 433 T N -0.967 113.489 114.554 -0.162 0.000 2.726 433 T HA 0.598 4.940 4.350 -0.013 0.000 0.294 433 T C 1.986 176.604 174.700 -0.136 0.000 1.013 433 T CA 0.862 62.893 62.100 -0.115 0.000 0.996 433 T CB 1.320 70.127 68.868 -0.100 0.000 1.016 433 T HN 2.107 nan 8.240 nan 0.000 0.529 434 A N 0.880 123.640 122.820 -0.100 0.000 1.978 434 A HA -0.035 4.277 4.320 -0.013 0.000 0.220 434 A C 2.445 179.957 177.584 -0.120 0.000 1.170 434 A CA 1.796 53.773 52.037 -0.099 0.000 0.636 434 A CB -1.277 17.680 19.000 -0.072 0.000 0.810 434 A HN 1.142 nan 8.150 nan 0.000 0.448 435 S N -1.391 114.235 115.700 -0.124 0.000 2.593 435 S HA 0.084 4.547 4.470 -0.013 0.000 0.217 435 S C 1.149 175.645 174.600 -0.174 0.000 0.966 435 S CA 0.451 58.575 58.200 -0.126 0.000 0.914 435 S CB -0.040 63.104 63.200 -0.094 0.000 0.776 435 S HN 0.674 nan 8.310 nan 0.000 0.523 436 Q N 0.409 120.057 119.800 -0.253 0.000 2.219 436 Q HA 0.457 4.789 4.340 -0.013 0.000 0.209 436 Q C -0.533 175.278 176.000 -0.315 0.000 0.854 436 Q CA 0.098 55.664 55.803 -0.395 0.000 0.960 436 Q CB 0.610 28.846 28.738 -0.837 0.000 1.116 436 Q HN 0.591 nan 8.270 nan 0.000 0.500 437 I N 0.612 121.048 120.570 -0.222 0.000 2.466 437 I HA 0.297 4.459 4.170 -0.013 0.000 0.289 437 I C -0.583 175.418 176.117 -0.193 0.000 1.026 437 I CA -0.545 60.646 61.300 -0.182 0.000 1.078 437 I CB 2.336 40.246 38.000 -0.150 0.000 1.249 437 I HN -0.214 nan 8.210 nan 0.000 0.429 438 T N 3.767 118.183 114.554 -0.231 0.000 2.809 438 T HA 0.245 4.587 4.350 -0.013 0.000 0.296 438 T C -0.272 174.175 174.700 -0.421 0.000 1.015 438 T CA -0.413 61.476 62.100 -0.353 0.000 0.954 438 T CB 1.148 69.760 68.868 -0.427 0.000 0.950 438 T HN 0.531 nan 8.240 nan 0.000 0.450 439 S N 2.821 118.295 115.700 -0.378 0.000 2.474 439 S HA 0.391 4.853 4.470 -0.013 0.000 0.321 439 S C -0.239 174.188 174.600 -0.287 0.000 1.080 439 S CA -0.628 57.406 58.200 -0.277 0.000 1.106 439 S CB 0.235 63.348 63.200 -0.145 0.000 0.984 439 S HN 0.629 nan 8.310 nan 0.000 0.464 440 Y N 2.821 123.093 120.300 -0.047 0.000 2.470 440 Y HA 0.357 4.899 4.550 -0.013 0.000 0.284 440 Y C 1.370 177.244 175.900 -0.042 0.000 1.188 440 Y CA -0.201 57.874 58.100 -0.041 0.000 1.269 440 Y CB 0.115 38.550 38.460 -0.042 0.000 1.094 440 Y HN 0.551 nan 8.280 nan 0.000 0.518 441 S N -0.659 115.078 115.700 0.061 0.000 2.621 441 S HA 0.414 4.876 4.470 -0.013 0.000 0.302 441 S C 0.963 175.566 174.600 0.006 0.000 1.093 441 S CA -0.116 58.097 58.200 0.022 0.000 1.017 441 S CB 1.050 64.241 63.200 -0.015 0.000 1.077 441 S HN 0.191 nan 8.310 nan 0.000 0.517 442 S N 0.602 116.305 115.700 0.004 0.000 2.539 442 S HA 0.165 4.627 4.470 -0.013 0.000 0.221 442 S C 0.052 174.661 174.600 0.015 0.000 0.987 442 S CA 0.178 58.382 58.200 0.007 0.000 0.929 442 S CB -0.350 62.857 63.200 0.012 0.000 0.832 442 S HN 0.774 nan 8.310 nan 0.000 0.492 443 D N 0.702 121.113 120.400 0.018 0.000 2.402 443 D HA 0.168 4.800 4.640 -0.013 0.000 0.216 443 D C -0.129 176.206 176.300 0.058 0.000 1.128 443 D CA -0.174 53.865 54.000 0.064 0.000 0.833 443 D CB -0.102 40.783 40.800 0.141 0.000 0.971 443 D HN 0.092 nan 8.370 nan 0.000 0.503 444 T N 0.994 115.557 114.554 0.015 0.000 2.851 444 T HA 0.527 4.869 4.350 -0.013 0.000 0.298 444 T C 0.131 174.832 174.700 0.002 0.000 0.977 444 T CA -0.481 61.620 62.100 0.003 0.000 1.126 444 T CB 1.147 69.999 68.868 -0.027 0.000 0.916 444 T HN 0.288 nan 8.240 nan 0.000 0.529 445 A N 4.467 127.290 122.820 0.006 0.000 2.276 445 A HA 0.740 5.052 4.320 -0.013 0.000 0.316 445 A C -0.292 177.284 177.584 -0.013 0.000 1.229 445 A CA -0.660 51.376 52.037 -0.001 0.000 0.851 445 A CB 0.160 19.164 19.000 0.006 0.000 1.165 445 A HN 0.854 nan 8.150 nan 0.000 0.513 446 I N 1.703 122.261 120.570 -0.020 0.000 2.545 446 I HA 0.522 4.684 4.170 -0.013 0.000 0.292 446 I C 0.055 176.157 176.117 -0.024 0.000 1.040 446 I CA -0.580 60.703 61.300 -0.028 0.000 1.068 446 I CB 2.312 40.286 38.000 -0.044 0.000 1.251 446 I HN 0.762 nan 8.210 nan 0.000 0.424 447 R N 6.708 127.195 120.500 -0.022 0.000 2.422 447 R HA 0.483 4.815 4.340 -0.013 0.000 0.307 447 R C -2.776 173.512 176.300 -0.019 0.000 1.004 447 R CA -1.526 54.563 56.100 -0.017 0.000 0.882 447 R CB 1.705 31.999 30.300 -0.010 0.000 1.164 447 R HN 0.215 nan 8.270 nan 0.000 0.489 448 P HA -0.024 nan 4.420 nan 0.000 0.266 448 P C -0.712 176.581 177.300 -0.013 0.000 1.193 448 P CA 0.285 63.369 63.100 -0.027 0.000 0.770 448 P CB 0.690 32.372 31.700 -0.030 0.000 0.836 449 T N 5.195 119.745 114.554 -0.006 0.000 2.834 449 T HA 0.173 4.515 4.350 -0.013 0.000 0.298 449 T C -1.774 172.927 174.700 0.002 0.000 0.966 449 T CA -0.696 61.410 62.100 0.011 0.000 1.141 449 T CB -0.352 68.538 68.868 0.038 0.000 0.905 449 T HN 0.340 nan 8.240 nan 0.000 0.535 450 P HA 0.000 nan 4.420 nan 0.000 0.216 450 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 450 P CB 0.000 31.699 31.700 -0.001 0.000 0.726