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 2inu_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 -0.106 0.000 1.155 52 P CA 0.000 63.046 63.100 -0.089 0.000 0.800 52 P CB 0.000 31.668 31.700 -0.054 0.000 0.726 53 N N -0.800 117.808 118.700 -0.154 0.000 2.708 53 N HA -0.113 4.620 4.740 -0.011 0.000 0.251 53 N C -0.660 174.790 175.510 -0.099 0.000 1.123 53 N CA 1.383 54.367 53.050 -0.111 0.000 0.739 53 N CB -0.665 37.811 38.487 -0.020 0.000 1.113 53 N HN 0.450 nan 8.380 nan 0.000 0.561 54 T N 0.329 114.753 114.554 -0.216 0.000 2.792 54 T HA 0.528 4.872 4.350 -0.011 0.000 0.280 54 T C -0.846 173.739 174.700 -0.192 0.000 0.990 54 T CA -0.333 61.706 62.100 -0.101 0.000 0.960 54 T CB 0.930 69.759 68.868 -0.064 0.000 0.939 54 T HN 0.068 nan 8.240 nan 0.000 0.439 55 Y N 0.900 121.147 120.300 -0.088 0.000 2.562 55 Y HA 0.589 5.133 4.550 -0.011 0.000 0.343 55 Y C 0.070 175.939 175.900 -0.052 0.000 1.025 55 Y CA -1.475 56.575 58.100 -0.082 0.000 1.082 55 Y CB 1.398 39.718 38.460 -0.234 0.000 1.264 55 Y HN 0.486 nan 8.280 nan 0.000 0.478 56 D N 0.796 121.301 120.400 0.176 0.000 2.492 56 D HA 0.235 4.869 4.640 -0.011 0.000 0.248 56 D C 0.811 177.179 176.300 0.112 0.000 1.101 56 D CA -0.378 53.692 54.000 0.116 0.000 0.840 56 D CB 2.366 43.243 40.800 0.128 0.000 1.209 56 D HN 0.482 nan 8.370 nan 0.000 0.524 57 V N 2.231 122.152 119.914 0.012 0.000 2.469 57 V HA -0.205 3.909 4.120 -0.011 0.000 0.251 57 V C 2.100 178.239 176.094 0.074 0.000 1.064 57 V CA 2.381 64.671 62.300 -0.017 0.000 1.066 57 V CB -1.760 29.939 31.823 -0.206 0.000 0.667 57 V HN 0.727 nan 8.190 nan 0.000 0.461 58 T N -0.832 113.778 114.554 0.092 0.000 3.035 58 T HA -0.117 4.226 4.350 -0.011 0.000 0.268 58 T C 1.683 176.471 174.700 0.146 0.000 1.109 58 T CA 1.652 63.836 62.100 0.140 0.000 1.119 58 T CB -0.764 68.202 68.868 0.162 0.000 0.900 58 T HN 0.778 nan 8.240 nan 0.000 0.503 59 T N -3.488 111.168 114.554 0.171 0.000 3.044 59 T HA 0.123 4.466 4.350 -0.011 0.000 0.250 59 T C 0.466 175.288 174.700 0.203 0.000 1.081 59 T CA -0.736 61.460 62.100 0.160 0.000 1.040 59 T CB -0.331 68.627 68.868 0.150 0.000 0.962 59 T HN 0.564 nan 8.240 nan 0.000 0.506 60 W N 5.255 126.594 121.300 0.066 0.000 2.387 60 W HA 0.406 5.059 4.660 -0.011 0.000 0.310 60 W C -0.228 176.325 176.519 0.056 0.000 1.181 60 W CA -1.134 56.257 57.345 0.077 0.000 1.333 60 W CB 0.595 30.122 29.460 0.110 0.000 1.286 60 W HN 0.250 nan 8.180 nan 0.000 0.455 61 R N 5.613 125.828 120.500 -0.476 0.000 2.404 61 R HA 0.523 4.857 4.340 -0.011 0.000 0.291 61 R C -0.591 175.426 176.300 -0.471 0.000 1.025 61 R CA -0.658 55.239 56.100 -0.339 0.000 0.991 61 R CB 1.222 31.379 30.300 -0.238 0.000 1.053 61 R HN 0.469 nan 8.270 nan 0.000 0.479 62 I N 4.002 124.490 120.570 -0.137 0.000 2.308 62 I HA 0.017 4.181 4.170 -0.011 0.000 0.293 62 I C 1.539 177.638 176.117 -0.030 0.000 1.078 62 I CA -0.226 61.068 61.300 -0.010 0.000 1.292 62 I CB 1.251 39.327 38.000 0.127 0.000 1.423 62 I HN 0.865 nan 8.210 nan 0.000 0.493 63 K N 5.288 125.643 120.400 -0.074 0.000 2.089 63 K HA -0.250 4.064 4.320 -0.011 0.000 0.210 63 K C 1.823 178.400 176.600 -0.038 0.000 1.048 63 K CA 2.110 58.355 56.287 -0.069 0.000 0.926 63 K CB 0.099 32.563 32.500 -0.061 0.000 0.714 63 K HN 0.801 nan 8.250 nan 0.000 0.448 64 A N -0.345 122.490 122.820 0.024 0.000 2.132 64 A HA 0.005 4.319 4.320 -0.011 0.000 0.213 64 A C -0.111 177.261 177.584 -0.354 0.000 1.154 64 A CA 0.581 52.571 52.037 -0.078 0.000 0.753 64 A CB -0.053 18.980 19.000 0.055 0.000 0.826 64 A HN 0.405 nan 8.150 nan 0.000 0.469 65 H N -1.708 117.356 119.070 -0.009 0.000 2.488 65 H HA 0.304 4.854 4.556 -0.011 0.000 0.237 65 H C -2.325 172.997 175.328 -0.010 0.000 1.395 65 H CA -1.492 54.553 56.048 -0.005 0.000 1.491 65 H CB 0.678 30.444 29.762 0.007 0.000 1.567 65 H HN 0.094 nan 8.280 nan 0.000 0.508 66 P HA -0.205 nan 4.420 nan 0.000 0.216 66 P C 1.261 178.575 177.300 0.023 0.000 1.153 66 P CA 1.334 64.434 63.100 0.001 0.000 0.858 66 P CB 0.500 32.181 31.700 -0.031 0.000 0.789 67 E N -1.060 119.161 120.200 0.034 0.000 2.476 67 E HA 0.030 4.374 4.350 -0.011 0.000 0.191 67 E C -0.328 176.305 176.600 0.055 0.000 1.064 67 E CA -0.021 56.401 56.400 0.037 0.000 0.866 67 E CB -0.171 29.544 29.700 0.026 0.000 0.952 67 E HN -0.095 nan 8.360 nan 0.000 0.492 68 V N 2.686 122.646 119.914 0.076 0.000 2.313 68 V HA 0.116 4.229 4.120 -0.011 0.000 0.252 68 V C 0.535 176.679 176.094 0.083 0.000 1.112 68 V CA 0.057 62.404 62.300 0.078 0.000 0.984 68 V CB -0.101 31.772 31.823 0.083 0.000 1.157 68 V HN 0.270 nan 8.190 nan 0.000 0.493 69 T N 1.744 116.349 114.554 0.085 0.000 2.897 69 T HA 0.609 4.953 4.350 -0.011 0.000 0.278 69 T C 1.445 176.218 174.700 0.121 0.000 0.981 69 T CA -0.011 62.151 62.100 0.103 0.000 0.973 69 T CB 1.828 70.756 68.868 0.100 0.000 1.092 69 T HN 0.453 nan 8.240 nan 0.000 0.543 70 A N -0.023 122.882 122.820 0.140 0.000 1.972 70 A HA -0.089 4.224 4.320 -0.011 0.000 0.219 70 A C 2.412 180.173 177.584 0.294 0.000 1.169 70 A CA 1.411 53.529 52.037 0.136 0.000 0.635 70 A CB -1.019 18.000 19.000 0.032 0.000 0.810 70 A HN 0.897 nan 8.150 nan 0.000 0.446 71 Q N -0.058 119.916 119.800 0.290 0.000 2.119 71 Q HA -0.135 4.199 4.340 -0.011 0.000 0.201 71 Q C 2.471 178.553 176.000 0.137 0.000 0.972 71 Q CA 1.875 57.802 55.803 0.207 0.000 0.847 71 Q CB -0.242 28.555 28.738 0.099 0.000 0.903 71 Q HN 0.857 nan 8.270 nan 0.000 0.433 72 S N -0.441 115.335 115.700 0.125 0.000 2.404 72 S HA -0.041 4.423 4.470 -0.011 0.000 0.223 72 S C 0.612 175.315 174.600 0.172 0.000 1.040 72 S CA 0.615 58.890 58.200 0.124 0.000 0.957 72 S CB 0.415 63.666 63.200 0.085 0.000 0.826 72 S HN 0.144 nan 8.310 nan 0.000 0.491 73 D N -0.145 120.335 120.400 0.133 0.000 2.584 73 D HA 0.272 4.906 4.640 -0.011 0.000 0.238 73 D C 0.109 176.447 176.300 0.064 0.000 1.302 73 D CA -0.270 53.802 54.000 0.119 0.000 0.884 73 D CB 0.329 41.190 40.800 0.102 0.000 1.456 73 D HN 0.256 nan 8.370 nan 0.000 0.528 74 I N 1.230 121.828 120.570 0.046 0.000 2.567 74 I HA -0.045 4.118 4.170 -0.011 0.000 0.257 74 I C 1.803 177.892 176.117 -0.046 0.000 1.184 74 I CA 1.437 62.728 61.300 -0.015 0.000 1.451 74 I CB 0.336 38.292 38.000 -0.073 0.000 1.089 74 I HN 0.387 nan 8.210 nan 0.000 0.441 75 G N 0.311 109.078 108.800 -0.055 0.000 2.433 75 G HA2 -0.282 3.671 3.960 -0.011 0.000 0.216 75 G HA3 -0.282 3.671 3.960 -0.011 0.000 0.216 75 G C 1.750 176.615 174.900 -0.059 0.000 1.186 75 G CA 0.687 45.725 45.100 -0.104 0.000 0.779 75 G HN 0.533 nan 8.290 nan 0.000 0.543 76 A N 0.092 122.899 122.820 -0.021 0.000 1.908 76 A HA 0.038 4.351 4.320 -0.011 0.000 0.218 76 A C 2.624 180.220 177.584 0.019 0.000 1.181 76 A CA 1.960 53.991 52.037 -0.010 0.000 0.627 76 A CB -0.699 18.296 19.000 -0.008 0.000 0.818 76 A HN 0.276 nan 8.150 nan 0.000 0.445 77 V N 0.224 120.159 119.914 0.036 0.000 2.255 77 V HA -0.292 3.822 4.120 -0.011 0.000 0.247 77 V C 2.428 178.507 176.094 -0.025 0.000 1.051 77 V CA 2.193 64.542 62.300 0.082 0.000 1.018 77 V CB -0.698 31.171 31.823 0.078 0.000 0.641 77 V HN 0.588 nan 8.190 nan 0.000 0.445 78 I N 0.315 120.836 120.570 -0.081 0.000 2.315 78 I HA -0.197 3.967 4.170 -0.011 0.000 0.248 78 I C 2.352 178.384 176.117 -0.141 0.000 1.117 78 I CA 1.252 62.464 61.300 -0.147 0.000 1.404 78 I CB -0.529 37.440 38.000 -0.051 0.000 1.071 78 I HN 0.354 nan 8.210 nan 0.000 0.419 79 N N 0.724 119.380 118.700 -0.073 0.000 2.166 79 N HA -0.220 4.514 4.740 -0.011 0.000 0.186 79 N C 1.515 176.995 175.510 -0.049 0.000 1.019 79 N CA 1.553 54.570 53.050 -0.054 0.000 0.856 79 N CB -0.381 38.088 38.487 -0.030 0.000 0.993 79 N HN 0.368 nan 8.380 nan 0.000 0.426 80 D N 0.427 120.826 120.400 -0.002 0.000 2.224 80 D HA 0.049 4.682 4.640 -0.011 0.000 0.205 80 D C 1.983 178.269 176.300 -0.023 0.000 0.965 80 D CA 0.390 54.451 54.000 0.102 0.000 0.852 80 D CB 0.083 41.068 40.800 0.307 0.000 0.947 80 D HN 0.208 nan 8.370 nan 0.000 0.494 81 I N -0.044 120.303 120.570 -0.371 0.000 2.286 81 I HA -0.166 3.998 4.170 -0.011 0.000 0.245 81 I C 2.135 177.889 176.117 -0.605 0.000 1.104 81 I CA 0.609 61.358 61.300 -0.917 0.000 1.397 81 I CB -0.081 37.141 38.000 -1.296 0.000 1.072 81 I HN 0.059 nan 8.210 nan 0.000 0.417 82 I N 0.842 121.190 120.570 -0.370 0.000 2.286 82 I HA -0.288 3.875 4.170 -0.011 0.000 0.248 82 I C 2.727 178.770 176.117 -0.123 0.000 1.115 82 I CA 1.259 62.424 61.300 -0.225 0.000 1.392 82 I CB -0.457 37.463 38.000 -0.132 0.000 1.065 82 I HN 0.184 nan 8.210 nan 0.000 0.418 83 A N 0.260 123.034 122.820 -0.077 0.000 1.969 83 A HA -0.284 4.029 4.320 -0.011 0.000 0.218 83 A C 1.986 179.589 177.584 0.031 0.000 1.169 83 A CA 2.229 54.265 52.037 -0.001 0.000 0.635 83 A CB -0.629 18.395 19.000 0.040 0.000 0.810 83 A HN 0.462 nan 8.150 nan 0.000 0.445 84 D N -0.529 119.886 120.400 0.026 0.000 2.224 84 D HA -0.039 4.594 4.640 -0.011 0.000 0.205 84 D C 1.688 178.043 176.300 0.092 0.000 0.965 84 D CA 0.872 54.945 54.000 0.122 0.000 0.852 84 D CB -0.147 40.791 40.800 0.231 0.000 0.947 84 D HN 0.495 nan 8.370 nan 0.000 0.494 85 I N 0.185 120.761 120.570 0.009 0.000 2.202 85 I HA -0.186 3.977 4.170 -0.011 0.000 0.242 85 I C 2.273 178.411 176.117 0.036 0.000 1.091 85 I CA 0.919 62.242 61.300 0.038 0.000 1.368 85 I CB -0.168 37.813 38.000 -0.032 0.000 1.058 85 I HN -0.042 nan 8.210 nan 0.000 0.410 86 K N 0.250 120.660 120.400 0.016 0.000 2.211 86 K HA -0.231 4.083 4.320 -0.011 0.000 0.203 86 K C 2.084 178.708 176.600 0.039 0.000 1.050 86 K CA 1.087 57.388 56.287 0.023 0.000 0.945 86 K CB -0.117 32.391 32.500 0.014 0.000 0.732 86 K HN 0.203 nan 8.250 nan 0.000 0.451 87 Q N 1.383 121.214 119.800 0.052 0.000 2.030 87 Q HA -0.170 4.163 4.340 -0.011 0.000 0.204 87 Q C 1.893 177.929 176.000 0.060 0.000 0.986 87 Q CA 1.825 57.667 55.803 0.064 0.000 0.843 87 Q CB 0.110 28.905 28.738 0.094 0.000 0.904 87 Q HN 0.196 nan 8.270 nan 0.000 0.420 88 R N -0.433 120.108 120.500 0.068 0.000 2.062 88 R HA 0.017 4.351 4.340 -0.011 0.000 0.226 88 R C 0.537 176.865 176.300 0.047 0.000 1.125 88 R CA 1.030 57.166 56.100 0.061 0.000 0.966 88 R CB 0.021 30.365 30.300 0.072 0.000 0.861 88 R HN 0.353 nan 8.270 nan 0.000 0.433 89 Q N 1.214 121.042 119.800 0.046 0.000 2.566 89 Q HA 0.082 4.415 4.340 -0.011 0.000 0.221 89 Q C 0.214 176.236 176.000 0.037 0.000 1.195 89 Q CA -0.068 55.760 55.803 0.041 0.000 0.967 89 Q CB 1.178 29.943 28.738 0.046 0.000 1.337 89 Q HN 0.283 nan 8.270 nan 0.000 0.553 90 T N -3.148 111.426 114.554 0.034 0.000 3.065 90 T HA 0.026 4.370 4.350 -0.011 0.000 0.252 90 T C 1.015 175.732 174.700 0.029 0.000 1.099 90 T CA -0.240 61.878 62.100 0.030 0.000 1.063 90 T CB 0.488 69.373 68.868 0.028 0.000 0.948 90 T HN 0.221 nan 8.240 nan 0.000 0.506 91 S N 2.291 118.009 115.700 0.030 0.000 2.452 91 S HA 0.377 4.841 4.470 -0.011 0.000 0.284 91 S C -1.922 172.699 174.600 0.035 0.000 1.171 91 S CA -1.650 56.567 58.200 0.029 0.000 1.064 91 S CB 1.195 64.410 63.200 0.025 0.000 0.967 91 S HN -0.034 nan 8.310 nan 0.000 0.484 92 P HA -0.055 nan 4.420 nan 0.000 0.223 92 P C 0.365 177.695 177.300 0.050 0.000 1.144 92 P CA 0.931 64.056 63.100 0.043 0.000 0.783 92 P CB 0.175 31.896 31.700 0.034 0.000 0.771 93 D N -1.783 118.639 120.400 0.037 0.000 2.349 93 D HA 0.177 4.810 4.640 -0.011 0.000 0.214 93 D C 0.247 176.563 176.300 0.028 0.000 1.063 93 D CA 0.014 54.033 54.000 0.032 0.000 0.847 93 D CB -0.032 40.781 40.800 0.022 0.000 0.933 93 D HN -0.077 nan 8.370 nan 0.000 0.513 94 A N 0.581 123.422 122.820 0.034 0.000 3.355 94 A HA 0.436 4.750 4.320 -0.011 0.000 0.290 94 A C -0.170 177.439 177.584 0.043 0.000 0.973 94 A CA -0.570 51.484 52.037 0.028 0.000 0.933 94 A CB 0.213 19.225 19.000 0.020 0.000 1.138 94 A HN 0.038 nan 8.150 nan 0.000 0.490 95 R N 1.051 121.591 120.500 0.067 0.000 2.681 95 R HA 0.214 4.547 4.340 -0.011 0.000 0.277 95 R C -2.283 174.109 176.300 0.154 0.000 1.563 95 R CA -1.259 54.901 56.100 0.101 0.000 1.673 95 R CB 1.002 31.366 30.300 0.107 0.000 1.258 95 R HN 0.251 nan 8.270 nan 0.000 0.650 96 P HA -0.122 nan 4.420 nan 0.000 0.218 96 P C 0.743 178.092 177.300 0.083 0.000 1.148 96 P CA 1.474 64.573 63.100 -0.001 0.000 0.822 96 P CB 0.387 32.075 31.700 -0.021 0.000 0.784 97 G N -1.354 107.513 108.800 0.111 0.000 2.482 97 G HA2 0.246 4.200 3.960 -0.011 0.000 0.214 97 G HA3 0.246 4.200 3.960 -0.011 0.000 0.214 97 G C -0.707 174.225 174.900 0.052 0.000 1.271 97 G CA -0.378 44.782 45.100 0.100 0.000 0.944 97 G HN 0.514 nan 8.290 nan 0.000 0.568 98 A N -1.856 120.981 122.820 0.028 0.000 2.511 98 A HA 1.064 5.377 4.320 -0.011 0.000 0.293 98 A C -0.355 177.226 177.584 -0.005 0.000 1.098 98 A CA 0.653 52.715 52.037 0.041 0.000 0.643 98 A CB 0.505 19.592 19.000 0.146 0.000 1.302 98 A HN 2.697 nan 8.150 nan 0.000 0.446 99 A N 0.110 122.944 122.820 0.024 0.000 2.343 99 A HA 0.773 5.086 4.320 -0.011 0.000 0.316 99 A C -0.969 176.618 177.584 0.006 0.000 1.104 99 A CA -0.320 51.700 52.037 -0.029 0.000 0.768 99 A CB 0.560 19.537 19.000 -0.039 0.000 1.213 99 A HN 0.824 nan 8.150 nan 0.000 0.456 100 I N 4.004 124.517 120.570 -0.094 0.000 2.382 100 I HA 0.276 4.439 4.170 -0.011 0.000 0.285 100 I C -0.793 175.241 176.117 -0.139 0.000 1.007 100 I CA -0.563 60.666 61.300 -0.119 0.000 1.142 100 I CB 1.335 39.194 38.000 -0.235 0.000 1.289 100 I HN 0.417 nan 8.210 nan 0.000 0.453 101 I N 7.174 127.696 120.570 -0.079 0.000 2.365 101 I HA 0.343 4.506 4.170 -0.011 0.000 0.291 101 I C 0.181 176.257 176.117 -0.068 0.000 1.004 101 I CA -0.472 60.781 61.300 -0.079 0.000 1.311 101 I CB 1.334 39.334 38.000 0.001 0.000 1.401 101 I HN 0.435 nan 8.210 nan 0.000 0.491 102 I N 7.999 128.521 120.570 -0.082 0.000 2.388 102 I HA 0.260 4.423 4.170 -0.011 0.000 0.281 102 I C -2.227 174.019 176.117 0.216 0.000 1.046 102 I CA -1.756 59.497 61.300 -0.079 0.000 1.187 102 I CB 1.353 39.198 38.000 -0.259 0.000 1.351 102 I HN 0.197 nan 8.210 nan 0.000 0.472 103 P HA 0.026 nan 4.420 nan 0.000 0.267 103 P C -2.418 175.101 177.300 0.365 0.000 1.201 103 P CA -0.689 62.624 63.100 0.355 0.000 0.775 103 P CB -0.129 31.717 31.700 0.244 0.000 0.854 104 P HA 0.201 nan 4.420 nan 0.000 0.261 104 P C 0.143 177.499 177.300 0.093 0.000 1.183 104 P CA 1.239 64.412 63.100 0.123 0.000 0.761 104 P CB 0.102 31.778 31.700 -0.040 0.000 0.785 105 G N 2.114 110.940 108.800 0.044 0.000 2.313 105 G HA2 0.184 4.137 3.960 -0.011 0.000 0.296 105 G HA3 0.184 4.137 3.960 -0.011 0.000 0.296 105 G C -2.096 172.518 174.900 -0.477 0.000 1.356 105 G CA -0.664 44.263 45.100 -0.289 0.000 0.833 105 G HN 0.262 nan 8.290 nan 0.000 0.552 106 D N 0.569 120.605 120.400 -0.607 0.000 2.329 106 D HA 0.558 5.192 4.640 -0.011 0.000 0.232 106 D C -1.071 174.840 176.300 -0.648 0.000 1.088 106 D CA 0.398 54.150 54.000 -0.413 0.000 0.835 106 D CB 1.143 41.840 40.800 -0.171 0.000 1.078 106 D HN 0.263 nan 8.370 nan 0.000 0.495 107 Y N 0.542 120.780 120.300 -0.103 0.000 2.391 107 Y HA 0.261 4.805 4.550 -0.011 0.000 0.341 107 Y C 0.125 175.947 175.900 -0.130 0.000 0.965 107 Y CA -1.141 56.912 58.100 -0.077 0.000 1.067 107 Y CB 1.555 39.994 38.460 -0.035 0.000 1.199 107 Y HN 0.067 nan 8.280 nan 0.000 0.450 108 D N 3.035 123.468 120.400 0.055 0.000 2.249 108 D HA 0.304 4.937 4.640 -0.011 0.000 0.246 108 D C -0.996 175.278 176.300 -0.045 0.000 1.114 108 D CA -0.188 53.783 54.000 -0.048 0.000 0.854 108 D CB 1.826 42.614 40.800 -0.021 0.000 1.132 108 D HN 0.503 nan 8.370 nan 0.000 0.461 109 L N 3.957 125.097 121.223 -0.139 0.000 2.295 109 L HA 0.235 4.569 4.340 -0.011 0.000 0.281 109 L C 0.753 177.512 176.870 -0.186 0.000 1.018 109 L CA -0.354 54.416 54.840 -0.117 0.000 0.841 109 L CB 0.657 42.645 42.059 -0.118 0.000 1.218 109 L HN 0.486 nan 8.230 nan 0.000 0.424 110 H N 1.662 120.710 119.070 -0.036 0.000 2.439 110 H HA 0.189 4.738 4.556 -0.011 0.000 0.299 110 H C -0.025 175.276 175.328 -0.044 0.000 1.033 110 H CA 0.270 56.301 56.048 -0.029 0.000 1.348 110 H CB 0.665 30.416 29.762 -0.019 0.000 1.449 110 H HN 0.436 nan 8.280 nan 0.000 0.544 111 T N 2.558 117.149 114.554 0.061 0.000 2.743 111 T HA 0.088 4.431 4.350 -0.011 0.000 0.293 111 T C 0.332 174.988 174.700 -0.073 0.000 0.945 111 T CA -0.386 61.711 62.100 -0.006 0.000 1.030 111 T CB 2.070 70.929 68.868 -0.015 0.000 0.912 111 T HN 0.241 nan 8.240 nan 0.000 0.483 112 Q N 2.958 122.717 119.800 -0.069 0.000 2.315 112 Q HA 0.131 4.465 4.340 -0.011 0.000 0.289 112 Q C -0.853 175.077 176.000 -0.117 0.000 1.044 112 Q CA -0.066 55.673 55.803 -0.106 0.000 0.920 112 Q CB 0.459 29.168 28.738 -0.050 0.000 1.214 112 Q HN 0.436 nan 8.270 nan 0.000 0.392 113 V N 5.341 125.138 119.914 -0.197 0.000 2.383 113 V HA 0.202 4.315 4.120 -0.011 0.000 0.275 113 V C -0.234 175.880 176.094 0.035 0.000 1.036 113 V CA -0.597 61.639 62.300 -0.107 0.000 0.889 113 V CB 1.469 33.185 31.823 -0.178 0.000 0.985 113 V HN 0.596 nan 8.190 nan 0.000 0.459 114 V N 6.451 126.393 119.914 0.046 0.000 2.348 114 V HA 0.280 4.394 4.120 -0.011 0.000 0.270 114 V C 0.063 176.212 176.094 0.092 0.000 1.037 114 V CA -0.412 61.933 62.300 0.075 0.000 0.872 114 V CB 1.616 33.464 31.823 0.041 0.000 1.002 114 V HN 0.616 nan 8.190 nan 0.000 0.464 115 V N 5.753 125.754 119.914 0.146 0.000 2.348 115 V HA 0.348 4.461 4.120 -0.011 0.000 0.270 115 V C 0.343 176.486 176.094 0.081 0.000 1.037 115 V CA -0.320 62.050 62.300 0.117 0.000 0.872 115 V CB 1.335 33.267 31.823 0.183 0.000 1.002 115 V HN 1.049 nan 8.190 nan 0.000 0.464 116 D N 3.615 124.035 120.400 0.033 0.000 2.650 116 D HA 0.129 4.763 4.640 -0.011 0.000 0.265 116 D C -0.278 176.017 176.300 -0.009 0.000 1.339 116 D CA -0.147 53.867 54.000 0.024 0.000 0.816 116 D CB 1.163 41.978 40.800 0.025 0.000 1.091 116 D HN 0.311 nan 8.370 nan 0.000 0.483 117 V N -0.249 119.642 119.914 -0.039 0.000 2.656 117 V HA 0.537 4.650 4.120 -0.011 0.000 0.307 117 V C -0.358 175.655 176.094 -0.135 0.000 1.051 117 V CA -0.427 61.833 62.300 -0.067 0.000 0.893 117 V CB 1.990 33.783 31.823 -0.051 0.000 0.999 117 V HN 0.163 nan 8.190 nan 0.000 0.426 118 S N 4.946 120.516 115.700 -0.217 0.000 2.585 118 S HA 0.447 4.910 4.470 -0.011 0.000 0.273 118 S C -0.586 173.771 174.600 -0.404 0.000 1.339 118 S CA 0.257 58.157 58.200 -0.500 0.000 1.028 118 S CB 0.011 62.647 63.200 -0.941 0.000 0.906 118 S HN 1.042 nan 8.310 nan 0.000 0.528 119 Y N -1.770 118.468 120.300 -0.103 0.000 3.589 119 Y HA -0.155 4.389 4.550 -0.011 0.000 0.218 119 Y C -0.285 175.520 175.900 -0.158 0.000 1.234 119 Y CA -0.430 57.599 58.100 -0.119 0.000 1.576 119 Y CB -2.304 36.117 38.460 -0.064 0.000 1.487 119 Y HN 0.365 nan 8.280 nan 0.000 0.616 120 L N 1.144 122.272 121.223 -0.157 0.000 2.276 120 L HA 0.648 4.981 4.340 -0.011 0.000 0.286 120 L C 0.286 176.968 176.870 -0.314 0.000 1.061 120 L CA -0.072 54.641 54.840 -0.211 0.000 0.807 120 L CB 1.409 43.314 42.059 -0.257 0.000 1.177 120 L HN 0.165 nan 8.230 nan 0.000 0.429 121 T N 6.752 121.156 114.554 -0.250 0.000 2.786 121 T HA 0.586 4.929 4.350 -0.011 0.000 0.283 121 T C -0.209 174.323 174.700 -0.279 0.000 0.992 121 T CA -0.105 61.833 62.100 -0.270 0.000 0.954 121 T CB 0.541 69.314 68.868 -0.159 0.000 0.934 121 T HN 0.386 nan 8.240 nan 0.000 0.440 122 I N 3.236 123.601 120.570 -0.341 0.000 2.382 122 I HA 0.673 4.837 4.170 -0.011 0.000 0.285 122 I C 0.040 176.083 176.117 -0.123 0.000 1.007 122 I CA -0.702 60.425 61.300 -0.289 0.000 1.142 122 I CB 1.258 39.027 38.000 -0.386 0.000 1.289 122 I HN 0.646 nan 8.210 nan 0.000 0.453 123 A N 4.439 127.173 122.820 -0.145 0.000 2.454 123 A HA 0.962 5.276 4.320 -0.011 0.000 0.302 123 A C -0.254 177.259 177.584 -0.118 0.000 1.079 123 A CA -0.447 51.556 52.037 -0.057 0.000 0.731 123 A CB 1.728 20.652 19.000 -0.127 0.000 1.299 123 A HN 0.732 nan 8.150 nan 0.000 0.413 124 G N -1.042 107.753 108.800 -0.009 0.000 3.262 124 G HA2 0.577 4.531 3.960 -0.011 0.000 0.229 124 G HA3 0.577 4.531 3.960 -0.011 0.000 0.229 124 G C -0.762 174.032 174.900 -0.178 0.000 1.280 124 G CA -0.339 44.763 45.100 0.003 0.000 0.951 124 G HN 0.475 nan 8.290 nan 0.000 0.589 125 F N 0.250 120.276 119.950 0.126 0.000 2.688 125 F HA 0.545 5.065 4.527 -0.011 0.000 0.310 125 F C 1.044 176.914 175.800 0.117 0.000 1.098 125 F CA 0.064 58.126 58.000 0.103 0.000 1.228 125 F CB 1.377 40.426 39.000 0.082 0.000 1.042 125 F HN 0.717 nan 8.300 nan 0.000 0.557 126 G N -0.810 108.159 108.800 0.282 0.000 2.519 126 G HA2 0.193 4.146 3.960 -0.011 0.000 0.292 126 G HA3 0.193 4.146 3.960 -0.011 0.000 0.292 126 G C -0.257 174.779 174.900 0.226 0.000 1.507 126 G CA -0.582 44.668 45.100 0.251 0.000 0.806 126 G HN 0.138 nan 8.290 nan 0.000 0.523 127 H N -0.285 118.842 119.070 0.095 0.000 2.544 127 H HA 0.155 4.704 4.556 -0.011 0.000 0.269 127 H C 1.827 177.221 175.328 0.110 0.000 0.970 127 H CA 0.795 56.886 56.048 0.071 0.000 1.219 127 H CB -0.284 29.521 29.762 0.072 0.000 1.421 127 H HN 1.763 nan 8.280 nan 0.000 0.555 128 G N 1.756 110.292 108.800 -0.440 0.000 2.450 128 G HA2 -0.345 3.608 3.960 -0.011 0.000 0.302 128 G HA3 -0.345 3.608 3.960 -0.011 0.000 0.302 128 G C -0.123 174.664 174.900 -0.189 0.000 0.957 128 G CA 0.604 45.516 45.100 -0.313 0.000 1.005 128 G HN 0.592 nan 8.290 nan 0.000 0.514 129 F N -0.428 119.354 119.950 -0.281 0.000 2.506 129 F HA 0.598 5.118 4.527 -0.012 0.000 0.351 129 F C 0.190 176.028 175.800 0.064 0.000 1.136 129 F CA -0.379 57.617 58.000 -0.007 0.000 1.298 129 F CB 0.461 39.533 39.000 0.119 0.000 1.145 129 F HN 0.198 nan 8.300 nan 0.000 0.593 130 F N 4.655 123.862 119.950 -1.240 0.000 2.623 130 F HA 0.239 4.759 4.527 -0.011 0.000 0.323 130 F C -0.997 174.156 175.800 -1.078 0.000 1.158 130 F CA -0.762 56.762 58.000 -0.794 0.000 1.030 130 F CB 1.186 39.906 39.000 -0.467 0.000 1.280 130 F HN 0.316 nan 8.300 nan 0.000 0.474 131 S N 5.950 121.021 115.700 -1.049 0.000 2.686 131 S HA 0.203 4.667 4.470 -0.011 0.000 0.324 131 S C 1.292 175.496 174.600 -0.660 0.000 1.172 131 S CA -0.140 57.700 58.200 -0.600 0.000 1.127 131 S CB -0.081 62.977 63.200 -0.235 0.000 1.338 131 S HN 0.865 nan 8.310 nan 0.000 0.547 132 R N 2.279 122.446 120.500 -0.554 0.000 2.148 132 R HA -0.045 4.288 4.340 -0.011 0.000 0.227 132 R C 2.528 178.634 176.300 -0.323 0.000 1.103 132 R CA 1.161 56.917 56.100 -0.573 0.000 0.983 132 R CB -0.323 29.189 30.300 -1.314 0.000 0.874 132 R HN 0.637 nan 8.270 nan 0.000 0.451 133 S N 0.954 116.628 115.700 -0.043 0.000 2.356 133 S HA -0.110 4.354 4.470 -0.011 0.000 0.223 133 S C 1.878 176.632 174.600 0.256 0.000 1.032 133 S CA 1.113 59.511 58.200 0.330 0.000 1.005 133 S CB -0.052 63.399 63.200 0.419 0.000 0.867 133 S HN 0.213 nan 8.310 nan 0.000 0.449 134 I N 1.051 121.694 120.570 0.123 0.000 2.315 134 I HA -0.133 4.030 4.170 -0.011 0.000 0.248 134 I C 2.335 178.543 176.117 0.151 0.000 1.117 134 I CA 0.782 62.192 61.300 0.184 0.000 1.404 134 I CB -0.353 37.706 38.000 0.099 0.000 1.071 134 I HN 0.334 nan 8.210 nan 0.000 0.419 135 L N 0.890 122.130 121.223 0.029 0.000 1.989 135 L HA -0.253 4.080 4.340 -0.011 0.000 0.211 135 L C 1.971 178.745 176.870 -0.160 0.000 1.071 135 L CA 2.062 56.799 54.840 -0.172 0.000 0.749 135 L CB -0.780 41.259 42.059 -0.034 0.000 0.890 135 L HN 0.164 nan 8.230 nan 0.000 0.431 136 D N -0.246 120.142 120.400 -0.020 0.000 2.265 136 D HA -0.137 4.497 4.640 -0.011 0.000 0.208 136 D C 1.060 177.374 176.300 0.024 0.000 0.977 136 D CA 0.979 54.996 54.000 0.029 0.000 0.871 136 D CB -0.101 40.795 40.800 0.159 0.000 0.925 136 D HN 0.528 nan 8.370 nan 0.000 0.485 137 N N -0.309 118.427 118.700 0.060 0.000 2.234 137 N HA 0.085 4.818 4.740 -0.011 0.000 0.227 137 N C -0.370 175.147 175.510 0.012 0.000 1.151 137 N CA 0.022 53.090 53.050 0.031 0.000 0.865 137 N CB 1.249 39.785 38.487 0.081 0.000 1.066 137 N HN -0.101 nan 8.380 nan 0.000 0.515 138 S N 0.169 115.843 115.700 -0.044 0.000 2.745 138 S HA 0.303 4.767 4.470 -0.011 0.000 0.306 138 S C -0.425 174.049 174.600 -0.211 0.000 1.137 138 S CA -0.704 57.452 58.200 -0.072 0.000 0.900 138 S CB 2.011 65.207 63.200 -0.007 0.000 1.176 138 S HN 0.102 nan 8.310 nan 0.000 0.520 139 N N 1.682 120.271 118.700 -0.185 0.000 2.500 139 N HA 0.353 5.086 4.740 -0.011 0.000 0.236 139 N C -2.258 172.989 175.510 -0.438 0.000 1.022 139 N CA -1.970 50.952 53.050 -0.214 0.000 0.935 139 N CB 1.003 39.448 38.487 -0.071 0.000 1.147 139 N HN 0.121 nan 8.380 nan 0.000 0.512 140 P HA -0.050 nan 4.420 nan 0.000 0.229 140 P C -0.293 176.829 177.300 -0.296 0.000 1.150 140 P CA 0.919 63.517 63.100 -0.837 0.000 0.765 140 P CB 0.029 31.432 31.700 -0.495 0.000 0.783 141 T N 0.295 114.782 114.554 -0.112 0.000 2.822 141 T HA 0.228 4.571 4.350 -0.011 0.000 0.288 141 T C 1.485 176.290 174.700 0.174 0.000 0.991 141 T CA 1.141 63.263 62.100 0.036 0.000 1.176 141 T CB -0.433 68.452 68.868 0.029 0.000 0.951 141 T HN 0.390 nan 8.240 nan 0.000 0.526 142 G N 2.600 111.493 108.800 0.155 0.000 2.162 142 G HA2 -0.232 3.721 3.960 -0.011 0.000 0.260 142 G HA3 -0.232 3.721 3.960 -0.011 0.000 0.260 142 G C 0.006 175.058 174.900 0.254 0.000 0.976 142 G CA -0.450 44.751 45.100 0.168 0.000 0.655 142 G HN 0.688 nan 8.290 nan 0.000 0.533 143 W N 1.134 122.441 121.300 0.012 0.000 2.253 143 W HA 0.547 5.201 4.660 -0.011 0.000 0.322 143 W C 1.531 178.055 176.519 0.007 0.000 1.342 143 W CA -0.012 57.346 57.345 0.022 0.000 1.218 143 W CB 0.458 29.943 29.460 0.042 0.000 1.205 143 W HN 0.283 nan 8.180 nan 0.000 0.551 144 Q N 1.873 121.735 119.800 0.104 0.000 2.432 144 Q HA 0.027 4.361 4.340 -0.011 0.000 0.205 144 Q C -0.072 175.943 176.000 0.026 0.000 0.945 144 Q CA 0.740 56.566 55.803 0.038 0.000 0.924 144 Q CB 0.125 28.850 28.738 -0.022 0.000 1.016 144 Q HN 0.365 nan 8.270 nan 0.000 0.503 145 N N -0.178 118.571 118.700 0.083 0.000 2.324 145 N HA 0.262 4.996 4.740 -0.011 0.000 0.285 145 N C -0.700 174.874 175.510 0.106 0.000 1.076 145 N CA -0.195 52.848 53.050 -0.011 0.000 0.864 145 N CB 1.880 40.323 38.487 -0.073 0.000 1.632 145 N HN -0.026 nan 8.380 nan 0.000 0.478 146 L N 0.577 121.713 121.223 -0.144 0.000 3.086 146 L HA 0.318 4.651 4.340 -0.011 0.000 0.274 146 L C 0.013 176.602 176.870 -0.468 0.000 1.184 146 L CA 0.247 55.052 54.840 -0.059 0.000 1.002 146 L CB 0.451 42.504 42.059 -0.010 0.000 1.383 146 L HN 0.347 nan 8.230 nan 0.000 0.582 147 Q N -0.651 118.542 119.800 -1.011 0.000 2.482 147 Q HA 0.397 4.730 4.340 -0.011 0.000 0.286 147 Q C -2.644 172.658 176.000 -1.164 0.000 1.007 147 Q CA -1.804 53.413 55.803 -0.977 0.000 0.801 147 Q CB 2.705 31.195 28.738 -0.413 0.000 1.455 147 Q HN -0.229 nan 8.270 nan 0.000 0.398 148 P HA 0.057 nan 4.420 nan 0.000 0.268 148 P C -0.630 176.142 177.300 -0.880 0.000 1.208 148 P CA 0.324 62.981 63.100 -0.739 0.000 0.777 148 P CB 0.573 31.914 31.700 -0.599 0.000 0.875 149 G N -0.193 108.317 108.800 -0.483 0.000 3.257 149 G HA2 0.660 4.614 3.960 -0.011 0.000 0.205 149 G HA3 0.660 4.614 3.960 -0.011 0.000 0.205 149 G C -0.387 174.457 174.900 -0.093 0.000 1.234 149 G CA 0.021 44.947 45.100 -0.290 0.000 0.918 149 G HN 0.680 nan 8.290 nan 0.000 0.602 150 A N -1.055 121.751 122.820 -0.023 0.000 5.570 150 A HA -0.100 4.214 4.320 -0.011 0.000 0.277 150 A C 0.912 178.606 177.584 0.184 0.000 2.110 150 A CA 1.040 53.125 52.037 0.080 0.000 0.715 150 A CB -1.775 17.274 19.000 0.081 0.000 1.145 150 A HN 1.841 nan 8.150 nan 0.000 0.356 151 S N 0.968 116.838 115.700 0.283 0.000 3.869 151 S HA 0.423 4.887 4.470 -0.011 0.000 0.241 151 S C -0.113 174.744 174.600 0.428 0.000 1.363 151 S CA 0.464 58.900 58.200 0.392 0.000 0.894 151 S CB -0.244 63.184 63.200 0.379 0.000 1.519 151 S HN 0.944 nan 8.310 nan 0.000 0.470 152 H N 3.090 122.304 119.070 0.240 0.000 2.864 152 H HA 0.388 4.938 4.556 -0.011 0.000 0.281 152 H C -0.517 174.963 175.328 0.252 0.000 1.093 152 H CA -0.710 55.441 56.048 0.171 0.000 1.453 152 H CB -0.162 29.611 29.762 0.019 0.000 1.462 152 H HN 0.445 nan 8.280 nan 0.000 0.480 153 I N 6.503 127.179 120.570 0.177 0.000 2.330 153 I HA 0.294 4.458 4.170 -0.011 0.000 0.289 153 I C 0.030 176.095 176.117 -0.087 0.000 1.001 153 I CA -0.696 60.655 61.300 0.085 0.000 1.193 153 I CB 0.945 39.096 38.000 0.251 0.000 1.345 153 I HN 0.484 nan 8.210 nan 0.000 0.461 154 R N 5.343 125.705 120.500 -0.230 0.000 2.196 154 R HA 0.388 4.721 4.340 -0.011 0.000 0.340 154 R C -0.802 175.436 176.300 -0.103 0.000 1.043 154 R CA -0.582 55.405 56.100 -0.189 0.000 0.883 154 R CB 1.195 31.345 30.300 -0.249 0.000 1.078 154 R HN 0.351 nan 8.270 nan 0.000 0.462 155 V N 6.311 126.206 119.914 -0.032 0.000 2.397 155 V HA 0.071 4.184 4.120 -0.011 0.000 0.262 155 V C 0.535 176.590 176.094 -0.065 0.000 1.047 155 V CA 0.137 62.421 62.300 -0.027 0.000 1.003 155 V CB 0.193 32.048 31.823 0.054 0.000 1.037 155 V HN 0.684 nan 8.190 nan 0.000 0.480 156 L N 5.364 126.497 121.223 -0.150 0.000 2.999 156 L HA 0.259 4.593 4.340 -0.011 0.000 0.263 156 L C 0.867 177.681 176.870 -0.094 0.000 1.320 156 L CA -0.319 54.416 54.840 -0.174 0.000 0.913 156 L CB 0.412 42.210 42.059 -0.434 0.000 1.296 156 L HN 0.720 nan 8.230 nan 0.000 0.546 157 T N -2.177 112.359 114.554 -0.030 0.000 2.899 157 T HA 0.342 4.685 4.350 -0.011 0.000 0.295 157 T C 0.632 175.356 174.700 0.040 0.000 1.033 157 T CA -0.597 61.508 62.100 0.008 0.000 1.084 157 T CB 1.456 70.327 68.868 0.006 0.000 0.979 157 T HN 0.334 nan 8.240 nan 0.000 0.532 158 S N 1.731 117.460 115.700 0.047 0.000 2.610 158 S HA 0.359 4.822 4.470 -0.011 0.000 0.273 158 S C -1.862 172.764 174.600 0.043 0.000 1.274 158 S CA -1.389 56.841 58.200 0.050 0.000 1.023 158 S CB 0.938 64.166 63.200 0.048 0.000 0.962 158 S HN 0.461 nan 8.310 nan 0.000 0.523 159 P HA -0.193 nan 4.420 nan 0.000 0.218 159 P C 1.641 178.962 177.300 0.035 0.000 1.154 159 P CA 1.994 65.120 63.100 0.045 0.000 0.872 159 P CB -0.227 31.498 31.700 0.043 0.000 0.790 160 S N -1.767 113.951 115.700 0.029 0.000 2.547 160 S HA 0.085 4.548 4.470 -0.011 0.000 0.235 160 S C 1.109 175.720 174.600 0.019 0.000 0.980 160 S CA 0.708 58.921 58.200 0.022 0.000 0.941 160 S CB -0.579 62.632 63.200 0.019 0.000 0.763 160 S HN 0.158 nan 8.310 nan 0.000 0.532 161 A N 1.035 123.867 122.820 0.021 0.000 3.422 161 A HA 0.636 4.949 4.320 -0.011 0.000 0.271 161 A C -2.117 175.478 177.584 0.018 0.000 1.104 161 A CA -1.046 50.999 52.037 0.015 0.000 0.899 161 A CB 0.568 19.572 19.000 0.007 0.000 1.309 161 A HN 0.140 nan 8.150 nan 0.000 0.580 162 P HA -0.206 nan 4.420 nan 0.000 0.214 162 P C 0.223 177.548 177.300 0.042 0.000 1.169 162 P CA 1.421 64.546 63.100 0.042 0.000 0.908 162 P CB 0.066 31.791 31.700 0.043 0.000 0.791 163 Q N -0.928 118.892 119.800 0.034 0.000 2.311 163 Q HA 0.280 4.613 4.340 -0.011 0.000 0.272 163 Q C 1.305 177.303 176.000 -0.003 0.000 1.012 163 Q CA 0.340 56.170 55.803 0.044 0.000 0.891 163 Q CB 0.112 28.882 28.738 0.054 0.000 1.201 163 Q HN 0.081 nan 8.270 nan 0.000 0.391 164 A N 3.135 125.954 122.820 -0.000 0.000 1.873 164 A HA -0.007 4.306 4.320 -0.011 0.000 0.215 164 A C -0.025 177.281 177.584 -0.464 0.000 1.186 164 A CA 1.036 52.956 52.037 -0.195 0.000 0.616 164 A CB 0.104 19.069 19.000 -0.058 0.000 0.823 164 A HN 0.625 nan 8.150 nan 0.000 0.442 165 F N -1.308 118.693 119.950 0.085 0.000 2.507 165 F HA 0.571 5.091 4.527 -0.011 0.000 0.328 165 F C -0.589 175.266 175.800 0.091 0.000 1.136 165 F CA -0.898 57.166 58.000 0.108 0.000 0.930 165 F CB 2.018 41.096 39.000 0.130 0.000 1.166 165 F HN 0.023 nan 8.300 nan 0.000 0.436 166 L N 5.335 126.702 121.223 0.239 0.000 2.342 166 L HA 0.652 4.986 4.340 -0.011 0.000 0.276 166 L C -1.232 175.763 176.870 0.209 0.000 0.997 166 L CA -0.631 54.315 54.840 0.177 0.000 0.838 166 L CB 1.326 43.443 42.059 0.097 0.000 1.224 166 L HN 0.342 nan 8.230 nan 0.000 0.416 167 V N 6.138 126.200 119.914 0.245 0.000 2.385 167 V HA 0.622 4.735 4.120 -0.011 0.000 0.269 167 V C -0.159 176.046 176.094 0.185 0.000 1.043 167 V CA -0.416 62.042 62.300 0.264 0.000 0.906 167 V CB 0.763 32.832 31.823 0.410 0.000 0.995 167 V HN 0.856 nan 8.190 nan 0.000 0.467 168 K N 4.396 124.878 120.400 0.138 0.000 2.598 168 K HA 0.778 5.091 4.320 -0.011 0.000 0.271 168 K C -1.261 175.378 176.600 0.066 0.000 0.947 168 K CA -1.148 55.193 56.287 0.090 0.000 0.854 168 K CB 2.421 34.960 32.500 0.065 0.000 1.401 168 K HN 0.501 nan 8.250 nan 0.000 0.415 169 R N 1.167 121.695 120.500 0.046 0.000 2.594 169 R HA 0.626 4.960 4.340 -0.011 0.000 0.265 169 R C -1.518 174.793 176.300 0.018 0.000 1.070 169 R CA -0.449 55.669 56.100 0.030 0.000 0.909 169 R CB 2.368 32.685 30.300 0.028 0.000 1.243 169 R HN 0.909 nan 8.270 nan 0.000 0.455 170 A N 1.561 124.390 122.820 0.014 0.000 2.247 170 A HA 0.867 5.180 4.320 -0.011 0.000 0.313 170 A C 0.221 177.809 177.584 0.006 0.000 1.109 170 A CA 0.074 52.115 52.037 0.008 0.000 0.890 170 A CB 0.433 19.438 19.000 0.009 0.000 1.239 170 A HN 1.243 nan 8.150 nan 0.000 0.506 171 G N -0.570 108.233 108.800 0.004 0.000 2.782 171 G HA2 -0.041 3.912 3.960 -0.011 0.000 0.228 171 G HA3 -0.041 3.912 3.960 -0.011 0.000 0.228 171 G C -0.865 174.036 174.900 0.001 0.000 1.372 171 G CA -0.018 45.084 45.100 0.003 0.000 0.862 171 G HN 0.870 nan 8.290 nan 0.000 0.547 172 D N 0.603 121.004 120.400 0.002 0.000 2.181 172 D HA 0.559 5.192 4.640 -0.011 0.000 0.248 172 D C -1.783 174.520 176.300 0.004 0.000 1.020 172 D CA -0.701 53.300 54.000 0.001 0.000 0.891 172 D CB 1.226 42.027 40.800 0.002 0.000 1.187 172 D HN 0.235 nan 8.370 nan 0.000 0.443 173 P HA 0.152 nan 4.420 nan 0.000 0.268 173 P C -0.055 177.241 177.300 -0.008 0.000 1.205 173 P CA 0.038 63.139 63.100 0.001 0.000 0.771 173 P CB 0.767 32.471 31.700 0.007 0.000 0.858 174 R N 1.411 121.904 120.500 -0.011 0.000 2.679 174 R HA 0.290 4.624 4.340 -0.011 0.000 0.269 174 R C 0.193 176.489 176.300 -0.008 0.000 1.076 174 R CA -0.756 55.333 56.100 -0.018 0.000 1.160 174 R CB 0.194 30.471 30.300 -0.038 0.000 1.054 174 R HN 0.432 nan 8.270 nan 0.000 0.507 175 L N 1.634 122.869 121.223 0.020 0.000 2.485 175 L HA 0.054 4.388 4.340 -0.011 0.000 0.275 175 L C 0.288 177.282 176.870 0.206 0.000 1.207 175 L CA 0.557 55.452 54.840 0.091 0.000 0.855 175 L CB 0.605 42.808 42.059 0.240 0.000 1.114 175 L HN 0.806 nan 8.230 nan 0.000 0.485 176 S N 0.155 115.905 115.700 0.083 0.000 2.588 176 S HA 0.681 5.144 4.470 -0.011 0.000 0.275 176 S C 0.394 174.973 174.600 -0.033 0.000 1.130 176 S CA -0.253 58.042 58.200 0.159 0.000 0.855 176 S CB 1.831 65.070 63.200 0.066 0.000 1.116 176 S HN 1.056 nan 8.310 nan 0.000 0.472 177 G N 0.600 109.495 108.800 0.158 0.000 2.187 177 G HA2 -0.245 3.708 3.960 -0.011 0.000 0.261 177 G HA3 -0.245 3.708 3.960 -0.011 0.000 0.261 177 G C 0.001 174.819 174.900 -0.136 0.000 1.000 177 G CA 0.462 45.635 45.100 0.121 0.000 0.718 177 G HN 0.911 nan 8.290 nan 0.000 0.519 178 I N 0.370 120.580 120.570 -0.599 0.000 2.556 178 I HA 0.305 4.468 4.170 -0.011 0.000 0.284 178 I C 0.523 176.306 176.117 -0.556 0.000 1.114 178 I CA -0.245 60.588 61.300 -0.779 0.000 1.418 178 I CB 1.190 38.427 38.000 -1.272 0.000 1.394 178 I HN -0.112 nan 8.210 nan 0.000 0.552 179 V N 7.426 127.079 119.914 -0.434 0.000 2.487 179 V HA 0.389 4.502 4.120 -0.011 0.000 0.298 179 V C -0.657 175.204 176.094 -0.389 0.000 1.028 179 V CA -0.565 61.577 62.300 -0.264 0.000 0.860 179 V CB 1.575 33.313 31.823 -0.143 0.000 0.991 179 V HN 0.353 nan 8.190 nan 0.000 0.427 180 F N 5.193 125.075 119.950 -0.113 0.000 2.427 180 F HA 0.776 5.297 4.527 -0.010 0.000 0.348 180 F C 0.388 176.125 175.800 -0.106 0.000 1.125 180 F CA -0.499 57.465 58.000 -0.061 0.000 0.989 180 F CB 1.496 40.450 39.000 -0.076 0.000 1.165 180 F HN 0.544 nan 8.300 nan 0.000 0.442 181 R N 1.524 122.106 120.500 0.137 0.000 2.710 181 R HA 0.414 4.748 4.340 -0.011 0.000 0.270 181 R C -1.242 175.113 176.300 0.092 0.000 1.021 181 R CA -0.862 55.243 56.100 0.009 0.000 0.889 181 R CB 1.498 31.743 30.300 -0.091 0.000 1.243 181 R HN 0.516 nan 8.270 nan 0.000 0.464 182 D N 0.886 121.290 120.400 0.006 0.000 2.701 182 D HA -0.211 4.422 4.640 -0.011 0.000 0.235 182 D C -0.555 175.861 176.300 0.194 0.000 1.155 182 D CA 1.905 55.946 54.000 0.068 0.000 0.649 182 D CB -1.213 39.609 40.800 0.038 0.000 1.050 182 D HN 0.445 nan 8.370 nan 0.000 0.425 183 F N -2.068 117.883 119.950 0.002 0.000 2.692 183 F HA 0.640 5.160 4.527 -0.011 0.000 0.320 183 F C -0.805 174.988 175.800 -0.012 0.000 1.123 183 F CA -1.471 56.545 58.000 0.026 0.000 0.961 183 F CB 1.514 40.528 39.000 0.023 0.000 1.383 183 F HN 0.005 nan 8.300 nan 0.000 0.483 184 C N 2.846 122.315 119.300 0.282 0.000 2.379 184 C HA 0.808 5.261 4.460 -0.011 0.000 0.323 184 C C -0.857 174.254 174.990 0.202 0.000 1.262 184 C CA -0.726 58.362 59.018 0.116 0.000 1.581 184 C CB 0.294 28.144 27.740 0.184 0.000 2.221 184 C HN 0.811 nan 8.230 nan 0.000 0.497 185 L N 5.405 126.636 121.223 0.013 0.000 2.316 185 L HA 0.425 4.758 4.340 -0.011 0.000 0.280 185 L C -0.821 176.168 176.870 0.199 0.000 1.006 185 L CA -0.015 54.907 54.840 0.138 0.000 0.836 185 L CB 1.233 43.344 42.059 0.087 0.000 1.221 185 L HN 0.692 nan 8.230 nan 0.000 0.418 186 D N 2.129 122.657 120.400 0.212 0.000 2.408 186 D HA 0.319 4.953 4.640 -0.011 0.000 0.243 186 D C 0.934 177.322 176.300 0.148 0.000 1.075 186 D CA -0.448 53.676 54.000 0.206 0.000 0.832 186 D CB 2.231 43.214 40.800 0.304 0.000 1.162 186 D HN 0.497 nan 8.370 nan 0.000 0.515 187 G N 2.079 110.972 108.800 0.156 0.000 2.848 187 G HA2 0.098 4.051 3.960 -0.011 0.000 0.208 187 G HA3 0.098 4.051 3.960 -0.011 0.000 0.208 187 G C 1.270 176.203 174.900 0.055 0.000 1.152 187 G CA 0.557 45.720 45.100 0.104 0.000 0.789 187 G HN 0.663 nan 8.290 nan 0.000 0.531 188 V N -1.231 118.721 119.914 0.064 0.000 0.456 188 V HA -0.232 3.881 4.120 -0.011 0.000 0.092 188 V C 1.258 177.392 176.094 0.066 0.000 2.503 188 V CA 2.174 64.496 62.300 0.036 0.000 3.694 188 V CB -1.647 30.186 31.823 0.016 0.000 0.970 188 V HN 1.446 nan 8.190 nan 0.000 1.019 189 G N -2.128 106.702 108.800 0.049 0.000 2.547 189 G HA2 0.601 4.555 3.960 -0.011 0.000 0.291 189 G HA3 0.601 4.555 3.960 -0.011 0.000 0.291 189 G C -1.697 173.077 174.900 -0.210 0.000 1.471 189 G CA -0.539 44.581 45.100 0.033 0.000 0.798 189 G HN 0.198 nan 8.290 nan 0.000 0.504 190 F N 0.560 120.516 119.950 0.010 0.000 2.397 190 F HA 0.782 5.305 4.527 -0.007 0.000 0.331 190 F C 0.768 176.579 175.800 0.019 0.000 1.090 190 F CA -0.640 57.319 58.000 -0.068 0.000 1.065 190 F CB 2.495 41.359 39.000 -0.227 0.000 1.184 190 F HN 0.290 nan 8.300 nan 0.000 0.499 191 T N 3.998 118.716 114.554 0.274 0.000 2.971 191 T HA 0.295 4.638 4.350 -0.011 0.000 0.304 191 T C -2.017 172.758 174.700 0.125 0.000 1.038 191 T CA -0.902 61.296 62.100 0.163 0.000 1.007 191 T CB 2.256 71.203 68.868 0.132 0.000 1.055 191 T HN 0.210 nan 8.240 nan 0.000 0.451 192 P HA 0.099 nan 4.420 nan 0.000 0.216 192 P C 0.831 178.168 177.300 0.061 0.000 1.153 192 P CA 0.513 63.646 63.100 0.056 0.000 0.844 192 P CB -0.000 31.715 31.700 0.026 0.000 0.787 193 G N 0.488 109.323 108.800 0.059 0.000 2.432 193 G HA2 0.127 4.080 3.960 -0.011 0.000 0.257 193 G HA3 0.127 4.080 3.960 -0.011 0.000 0.257 193 G C 0.799 175.766 174.900 0.112 0.000 1.238 193 G CA -0.370 44.767 45.100 0.061 0.000 0.838 193 G HN 0.223 nan 8.290 nan 0.000 0.547 194 K N 0.717 121.180 120.400 0.104 0.000 2.362 194 K HA -0.012 4.301 4.320 -0.011 0.000 0.200 194 K C 0.445 177.174 176.600 0.215 0.000 1.046 194 K CA 0.889 57.271 56.287 0.159 0.000 0.952 194 K CB 0.181 32.752 32.500 0.118 0.000 0.753 194 K HN 0.304 nan 8.250 nan 0.000 0.466 195 N N 1.171 119.961 118.700 0.150 0.000 2.338 195 N HA 0.015 4.748 4.740 -0.011 0.000 0.251 195 N C 0.461 176.069 175.510 0.164 0.000 1.199 195 N CA 0.322 53.488 53.050 0.194 0.000 0.879 195 N CB 1.304 39.846 38.487 0.090 0.000 1.159 195 N HN 0.361 nan 8.380 nan 0.000 0.514 196 S N -0.499 115.233 115.700 0.053 0.000 2.461 196 S HA -0.074 4.389 4.470 -0.011 0.000 0.228 196 S C 0.535 175.129 174.600 -0.011 0.000 1.005 196 S CA 0.187 58.421 58.200 0.057 0.000 0.942 196 S CB -0.384 62.854 63.200 0.063 0.000 0.776 196 S HN 0.335 nan 8.310 nan 0.000 0.514 197 Y N 0.588 120.250 120.300 -1.063 0.000 4.177 197 Y HA -0.219 4.323 4.550 -0.014 0.000 0.227 197 Y C 0.044 175.293 175.900 -1.085 0.000 1.154 197 Y CA 0.870 57.877 58.100 -1.820 0.000 1.887 197 Y CB -2.549 35.441 38.460 -0.783 0.000 1.594 197 Y HN 0.559 nan 8.280 nan 0.000 0.668 198 H N 0.248 119.018 119.070 -0.500 0.000 2.600 198 H HA 0.604 5.156 4.556 -0.007 0.000 0.357 198 H C 0.613 176.050 175.328 0.183 0.000 1.106 198 H CA -0.477 55.532 56.048 -0.066 0.000 1.193 198 H CB 1.170 30.912 29.762 -0.034 0.000 1.594 198 H HN 0.176 nan 8.280 nan 0.000 0.526 199 N N 0.391 119.254 118.700 0.273 0.000 1.856 199 N HA 0.043 4.776 4.740 -0.011 0.000 0.223 199 N C 1.009 176.629 175.510 0.183 0.000 1.438 199 N CA 0.354 53.557 53.050 0.255 0.000 0.693 199 N CB 0.097 38.764 38.487 0.299 0.000 1.051 199 N HN 0.826 nan 8.380 nan 0.000 0.563 200 G N 0.517 109.421 108.800 0.173 0.000 2.166 200 G HA2 -0.356 3.597 3.960 -0.011 0.000 0.260 200 G HA3 -0.356 3.597 3.960 -0.011 0.000 0.260 200 G C -0.446 174.549 174.900 0.159 0.000 0.986 200 G CA 0.967 46.163 45.100 0.161 0.000 0.683 200 G HN 0.587 nan 8.290 nan 0.000 0.527 201 K N 0.196 120.699 120.400 0.171 0.000 2.123 201 K HA 0.666 4.979 4.320 -0.011 0.000 0.259 201 K C -0.263 176.453 176.600 0.193 0.000 0.960 201 K CA -0.383 55.996 56.287 0.153 0.000 0.872 201 K CB 1.606 34.186 32.500 0.134 0.000 1.079 201 K HN 0.076 nan 8.250 nan 0.000 0.440 202 T N 0.431 115.083 114.554 0.163 0.000 2.876 202 T HA 0.270 4.614 4.350 -0.011 0.000 0.289 202 T C 0.906 175.714 174.700 0.181 0.000 1.014 202 T CA -0.778 61.430 62.100 0.180 0.000 0.986 202 T CB 1.859 70.797 68.868 0.117 0.000 1.021 202 T HN 0.755 nan 8.240 nan 0.000 0.458 203 G N 1.725 110.663 108.800 0.231 0.000 2.499 203 G HA2 0.254 4.207 3.960 -0.011 0.000 0.213 203 G HA3 0.254 4.207 3.960 -0.011 0.000 0.213 203 G C 0.176 175.263 174.900 0.313 0.000 1.230 203 G CA 0.399 45.695 45.100 0.328 0.000 0.813 203 G HN 0.651 nan 8.290 nan 0.000 0.542 204 I N 0.176 120.874 120.570 0.213 0.000 2.499 204 I HA 0.383 4.546 4.170 -0.011 0.000 0.288 204 I C -1.208 174.933 176.117 0.041 0.000 1.048 204 I CA -0.437 60.904 61.300 0.068 0.000 1.062 204 I CB 2.673 40.553 38.000 -0.199 0.000 1.238 204 I HN 0.172 nan 8.210 nan 0.000 0.426 205 E N 5.873 126.121 120.200 0.080 0.000 2.246 205 E HA 0.507 4.850 4.350 -0.011 0.000 0.266 205 E C -1.748 174.920 176.600 0.113 0.000 0.880 205 E CA -0.622 55.819 56.400 0.068 0.000 0.762 205 E CB 2.340 32.066 29.700 0.043 0.000 1.180 205 E HN 0.319 nan 8.360 nan 0.000 0.416 206 V N 4.139 124.115 119.914 0.104 0.000 2.311 206 V HA 0.360 4.474 4.120 -0.011 0.000 0.275 206 V C 0.676 176.800 176.094 0.050 0.000 1.022 206 V CA -0.018 62.360 62.300 0.130 0.000 0.830 206 V CB 0.854 32.763 31.823 0.143 0.000 1.012 206 V HN 0.841 nan 8.190 nan 0.000 0.452 207 A N 3.653 126.504 122.820 0.052 0.000 2.308 207 A HA 0.412 4.725 4.320 -0.011 0.000 0.217 207 A C 1.016 178.600 177.584 0.001 0.000 1.216 207 A CA 0.154 52.203 52.037 0.019 0.000 0.864 207 A CB 0.219 19.233 19.000 0.024 0.000 0.902 207 A HN 0.623 nan 8.150 nan 0.000 0.499 208 S N 0.496 116.193 115.700 -0.004 0.000 2.607 208 S HA 0.412 4.875 4.470 -0.011 0.000 0.303 208 S C -1.186 173.364 174.600 -0.083 0.000 1.086 208 S CA -0.782 57.402 58.200 -0.026 0.000 0.995 208 S CB 1.070 64.271 63.200 0.001 0.000 1.084 208 S HN 0.353 nan 8.310 nan 0.000 0.507 209 D N 2.684 123.033 120.400 -0.085 0.000 2.493 209 D HA 0.185 4.818 4.640 -0.011 0.000 0.240 209 D C -0.027 176.162 176.300 -0.186 0.000 1.142 209 D CA 0.603 54.527 54.000 -0.127 0.000 0.872 209 D CB 0.035 40.781 40.800 -0.091 0.000 1.173 209 D HN 0.635 nan 8.370 nan 0.000 0.467 210 N N -0.008 118.503 118.700 -0.315 0.000 2.321 210 N HA 0.565 5.299 4.740 -0.011 0.000 0.290 210 N C -1.618 173.676 175.510 -0.359 0.000 1.212 210 N CA -0.970 51.761 53.050 -0.531 0.000 0.767 210 N CB 2.130 39.768 38.487 -1.415 0.000 1.494 210 N HN 0.054 nan 8.380 nan 0.000 0.479 211 D N -0.842 119.449 120.400 -0.181 0.000 2.879 211 D HA 0.394 5.028 4.640 -0.011 0.000 0.236 211 D C -0.776 175.636 176.300 0.187 0.000 1.171 211 D CA -0.209 53.785 54.000 -0.010 0.000 0.868 211 D CB 1.591 42.402 40.800 0.017 0.000 1.598 211 D HN 0.634 nan 8.370 nan 0.000 0.497 212 S N 1.895 117.686 115.700 0.153 0.000 3.641 212 S HA -0.207 4.257 4.470 -0.011 0.000 0.346 212 S C -0.099 174.711 174.600 0.351 0.000 1.074 212 S CA 0.018 58.335 58.200 0.195 0.000 1.026 212 S CB -1.477 61.816 63.200 0.154 0.000 0.908 212 S HN 0.384 nan 8.310 nan 0.000 0.479 213 F N 1.589 121.581 119.950 0.069 0.000 2.450 213 F HA 0.517 5.037 4.527 -0.011 0.000 0.339 213 F C 0.932 176.837 175.800 0.175 0.000 1.146 213 F CA -0.361 57.710 58.000 0.117 0.000 1.267 213 F CB 0.582 39.657 39.000 0.126 0.000 1.178 213 F HN 0.377 nan 8.300 nan 0.000 0.585 214 H N 3.426 122.606 119.070 0.183 0.000 2.782 214 H HA 0.470 5.020 4.556 -0.011 0.000 0.347 214 H C -1.391 174.025 175.328 0.146 0.000 1.038 214 H CA -1.101 55.025 56.048 0.130 0.000 1.255 214 H CB 0.793 30.594 29.762 0.065 0.000 1.623 214 H HN 0.277 nan 8.280 nan 0.000 0.525 215 I N 5.119 125.872 120.570 0.306 0.000 2.495 215 I HA 0.229 4.393 4.170 -0.011 0.000 0.277 215 I C 0.168 176.313 176.117 0.046 0.000 1.045 215 I CA -0.187 61.207 61.300 0.156 0.000 1.135 215 I CB 0.903 39.030 38.000 0.212 0.000 1.241 215 I HN 0.524 nan 8.210 nan 0.000 0.469 216 T N 3.307 117.779 114.554 -0.136 0.000 2.903 216 T HA 0.771 5.114 4.350 -0.011 0.000 0.299 216 T C 0.044 174.697 174.700 -0.079 0.000 1.093 216 T CA 0.530 62.569 62.100 -0.101 0.000 1.002 216 T CB 1.893 70.653 68.868 -0.179 0.000 1.127 216 T HN 1.082 nan 8.240 nan 0.000 0.488 220 F N 1.529 121.610 119.950 0.218 0.000 2.482 220 F HA 0.785 5.306 4.527 -0.011 0.000 0.331 220 F C 0.178 176.180 175.800 0.335 0.000 1.115 220 F CA -1.087 57.038 58.000 0.208 0.000 0.955 220 F CB 2.660 41.743 39.000 0.137 0.000 1.136 220 F HN 0.390 nan 8.300 nan 0.000 0.452 221 V N 4.214 124.410 119.914 0.469 0.000 2.891 221 V HA 0.416 4.529 4.120 -0.011 0.000 0.304 221 V C -1.130 175.202 176.094 0.397 0.000 1.171 221 V CA -0.680 61.892 62.300 0.454 0.000 0.943 221 V CB 1.487 33.465 31.823 0.259 0.000 1.037 221 V HN 0.632 nan 8.190 nan 0.000 0.427 222 Y N 4.165 124.571 120.300 0.177 0.000 3.389 222 Y HA -0.196 4.349 4.550 -0.009 0.000 0.213 222 Y C -0.217 175.692 175.900 0.016 0.000 1.272 222 Y CA 0.921 58.967 58.100 -0.090 0.000 1.444 222 Y CB -1.227 36.988 38.460 -0.410 0.000 1.445 222 Y HN 0.488 nan 8.280 nan 0.000 0.583 223 L N -0.123 121.312 121.223 0.353 0.000 2.329 223 L HA 0.284 4.617 4.340 -0.011 0.000 0.279 223 L C 1.619 178.664 176.870 0.291 0.000 1.014 223 L CA -0.563 54.457 54.840 0.301 0.000 0.814 223 L CB 1.686 43.916 42.059 0.284 0.000 1.257 223 L HN 0.152 nan 8.230 nan 0.000 0.424 224 E N 1.306 121.634 120.200 0.213 0.000 2.110 224 E HA -0.100 4.243 4.350 -0.011 0.000 0.193 224 E C -0.141 176.279 176.600 -0.300 0.000 0.988 224 E CA 1.024 57.399 56.400 -0.042 0.000 0.804 224 E CB 0.336 29.997 29.700 -0.065 0.000 0.745 224 E HN 0.457 nan 8.360 nan 0.000 0.458 225 H N -1.578 117.527 119.070 0.058 0.000 2.823 225 H HA 0.315 4.865 4.556 -0.011 0.000 0.332 225 H C 0.062 175.396 175.328 0.011 0.000 0.980 225 H CA 0.053 56.105 56.048 0.007 0.000 1.286 225 H CB 2.005 31.765 29.762 -0.004 0.000 1.541 225 H HN 0.131 nan 8.280 nan 0.000 0.521 226 A N 3.730 126.560 122.820 0.016 0.000 1.831 226 A HA 0.038 4.351 4.320 -0.011 0.000 0.213 226 A C 0.472 177.870 177.584 -0.311 0.000 1.223 226 A CA 0.888 52.833 52.037 -0.152 0.000 0.604 226 A CB 0.158 18.912 19.000 -0.410 0.000 0.878 226 A HN 0.411 nan 8.150 nan 0.000 0.450 227 L N -0.488 120.511 121.223 -0.373 0.000 2.385 227 L HA 0.689 5.023 4.340 -0.011 0.000 0.273 227 L C -1.328 175.473 176.870 -0.114 0.000 0.990 227 L CA -0.310 54.363 54.840 -0.278 0.000 0.821 227 L CB 1.771 43.577 42.059 -0.421 0.000 1.279 227 L HN 0.332 nan 8.230 nan 0.000 0.412 228 I N 5.466 126.005 120.570 -0.051 0.000 2.499 228 I HA 0.558 4.722 4.170 -0.011 0.000 0.288 228 I C -1.203 174.914 176.117 -0.000 0.000 1.048 228 I CA -0.827 60.458 61.300 -0.026 0.000 1.062 228 I CB 2.195 40.174 38.000 -0.036 0.000 1.238 228 I HN 0.264 nan 8.210 nan 0.000 0.426 229 V N 6.149 126.065 119.914 0.004 0.000 2.509 229 V HA 0.394 4.507 4.120 -0.011 0.000 0.289 229 V C -0.199 175.899 176.094 0.006 0.000 1.026 229 V CA -0.622 61.686 62.300 0.014 0.000 0.872 229 V CB 1.765 33.608 31.823 0.033 0.000 1.017 229 V HN 0.691 nan 8.190 nan 0.000 0.436 230 R N 3.002 123.493 120.500 -0.015 0.000 2.349 230 R HA 0.572 4.906 4.340 -0.011 0.000 0.299 230 R C 1.079 177.342 176.300 -0.061 0.000 1.027 230 R CA 0.755 56.842 56.100 -0.022 0.000 0.958 230 R CB 1.224 31.510 30.300 -0.024 0.000 1.047 230 R HN 1.145 nan 8.270 nan 0.000 0.468 231 G N 2.386 111.147 108.800 -0.065 0.000 2.273 231 G HA2 -0.302 3.652 3.960 -0.011 0.000 0.280 231 G HA3 -0.302 3.652 3.960 -0.011 0.000 0.280 231 G C 0.013 174.822 174.900 -0.152 0.000 1.047 231 G CA 0.273 45.303 45.100 -0.115 0.000 0.869 231 G HN 0.845 nan 8.290 nan 0.000 0.502 232 A N -0.189 122.560 122.820 -0.119 0.000 2.440 232 A HA 0.570 4.884 4.320 -0.011 0.000 0.251 232 A C 0.304 177.808 177.584 -0.135 0.000 1.089 232 A CA 0.694 52.664 52.037 -0.111 0.000 0.779 232 A CB 0.657 19.673 19.000 0.026 0.000 1.022 232 A HN 0.866 nan 8.150 nan 0.000 0.492 233 D N 0.646 120.975 120.400 -0.118 0.000 2.736 233 D HA 0.485 5.118 4.640 -0.011 0.000 0.243 233 D C 0.130 176.406 176.300 -0.039 0.000 1.304 233 D CA 0.643 54.588 54.000 -0.092 0.000 0.934 233 D CB 1.116 41.854 40.800 -0.103 0.000 1.382 233 D HN 1.571 nan 8.370 nan 0.000 0.571 234 A N 2.517 125.328 122.820 -0.016 0.000 2.860 234 A HA -0.208 4.105 4.320 -0.011 0.000 0.267 234 A C 0.164 177.769 177.584 0.036 0.000 1.421 234 A CA 0.795 52.837 52.037 0.009 0.000 0.831 234 A CB -2.270 16.737 19.000 0.012 0.000 1.041 234 A HN 0.753 nan 8.150 nan 0.000 0.623 235 L N -0.176 121.076 121.223 0.048 0.000 2.452 235 L HA 0.656 4.989 4.340 -0.011 0.000 0.267 235 L C 0.664 177.585 176.870 0.085 0.000 1.188 235 L CA 0.562 55.460 54.840 0.095 0.000 0.821 235 L CB 0.616 42.733 42.059 0.096 0.000 1.102 235 L HN 0.420 nan 8.230 nan 0.000 0.470 236 R N 3.548 124.121 120.500 0.122 0.000 2.514 236 R HA 0.621 4.955 4.340 -0.011 0.000 0.296 236 R C -2.136 174.285 176.300 0.202 0.000 1.012 236 R CA -0.619 55.541 56.100 0.100 0.000 0.897 236 R CB 1.527 31.804 30.300 -0.037 0.000 1.184 236 R HN 0.556 nan 8.270 nan 0.000 0.440 237 V N 6.506 126.503 119.914 0.139 0.000 2.349 237 V HA 0.442 4.556 4.120 -0.011 0.000 0.284 237 V C -0.788 175.365 176.094 0.100 0.000 1.014 237 V CA -0.809 61.568 62.300 0.130 0.000 0.826 237 V CB 1.237 33.103 31.823 0.072 0.000 1.009 237 V HN 0.890 nan 8.190 nan 0.000 0.431 238 N N 2.408 121.183 118.700 0.124 0.000 2.484 238 N HA 0.281 5.014 4.740 -0.011 0.000 0.269 238 N C -0.592 174.959 175.510 0.069 0.000 1.237 238 N CA -0.565 52.536 53.050 0.085 0.000 0.838 238 N CB 2.133 40.682 38.487 0.102 0.000 1.593 238 N HN 0.338 nan 8.380 nan 0.000 0.485 239 D N -0.442 119.977 120.400 0.031 0.000 2.746 239 D HA -0.138 4.495 4.640 -0.011 0.000 0.236 239 D C -0.882 175.428 176.300 0.017 0.000 1.129 239 D CA 0.908 54.917 54.000 0.014 0.000 0.691 239 D CB -1.094 39.716 40.800 0.017 0.000 1.077 239 D HN 0.614 nan 8.370 nan 0.000 0.432 243 A N 3.616 126.583 122.820 0.246 0.000 2.594 243 A HA 0.839 5.153 4.320 -0.011 0.000 0.291 243 A C -0.064 177.823 177.584 0.505 0.000 1.105 243 A CA -0.427 51.786 52.037 0.293 0.000 0.694 243 A CB 1.565 20.691 19.000 0.210 0.000 1.291 243 A HN 0.739 nan 8.150 nan 0.000 0.410 244 E N -1.138 119.367 120.200 0.509 0.000 2.320 244 E HA -0.196 4.147 4.350 -0.011 0.000 0.234 244 E C -0.630 176.366 176.600 0.660 0.000 1.183 244 E CA 0.723 57.505 56.400 0.636 0.000 0.713 244 E CB -1.888 28.234 29.700 0.702 0.000 1.226 244 E HN 0.641 nan 8.360 nan 0.000 0.382 245 C N -0.981 118.634 119.300 0.525 0.000 2.707 245 C HA 0.528 4.982 4.460 -0.011 0.000 0.313 245 C C 2.081 177.229 174.990 0.263 0.000 1.209 245 C CA -0.088 59.175 59.018 0.409 0.000 1.635 245 C CB 1.390 29.274 27.740 0.239 0.000 2.206 245 C HN 0.612 nan 8.230 nan 0.000 0.485 246 G N 1.742 110.604 108.800 0.105 0.000 2.421 246 G HA2 -0.044 3.909 3.960 -0.011 0.000 0.216 246 G HA3 -0.044 3.909 3.960 -0.011 0.000 0.216 246 G C 0.144 174.895 174.900 -0.250 0.000 1.171 246 G CA 0.914 45.901 45.100 -0.188 0.000 0.775 246 G HN 0.799 nan 8.290 nan 0.000 0.543 247 N N -2.366 116.207 118.700 -0.211 0.000 2.225 247 N HA 0.441 5.174 4.740 -0.011 0.000 0.298 247 N C -0.128 175.323 175.510 -0.099 0.000 1.076 247 N CA -0.666 52.285 53.050 -0.164 0.000 0.792 247 N CB 2.147 40.541 38.487 -0.156 0.000 1.498 247 N HN -0.009 nan 8.380 nan 0.000 0.474 248 C N -0.017 119.218 119.300 -0.109 0.000 3.082 248 C HA 0.357 4.811 4.460 -0.011 0.000 0.281 248 C C 0.437 175.319 174.990 -0.179 0.000 1.450 248 C CA -0.007 58.926 59.018 -0.141 0.000 1.688 248 C CB 0.028 27.683 27.740 -0.142 0.000 2.049 248 C HN 0.466 nan 8.230 nan 0.000 0.641 249 V N 1.955 121.785 119.914 -0.140 0.000 2.444 249 V HA 0.373 4.487 4.120 -0.011 0.000 0.294 249 V C -0.959 175.090 176.094 -0.076 0.000 1.022 249 V CA -0.085 62.140 62.300 -0.126 0.000 0.850 249 V CB 1.227 32.980 31.823 -0.117 0.000 0.992 249 V HN 0.482 nan 8.190 nan 0.000 0.426 250 E N 5.443 125.609 120.200 -0.056 0.000 2.207 250 E HA 0.451 4.794 4.350 -0.011 0.000 0.250 250 E C -1.090 175.493 176.600 -0.028 0.000 0.890 250 E CA -0.409 55.974 56.400 -0.030 0.000 0.749 250 E CB 1.689 31.390 29.700 0.003 0.000 1.193 250 E HN 0.570 nan 8.360 nan 0.000 0.423 251 L N 3.873 125.066 121.223 -0.049 0.000 2.315 251 L HA 0.248 4.582 4.340 -0.011 0.000 0.278 251 L C 0.730 177.624 176.870 0.041 0.000 1.088 251 L CA -0.497 54.332 54.840 -0.018 0.000 0.899 251 L CB -0.238 41.709 42.059 -0.187 0.000 1.277 251 L HN 0.490 nan 8.230 nan 0.000 0.431 252 T N -1.769 112.813 114.554 0.046 0.000 2.849 252 T HA 0.719 5.063 4.350 -0.011 0.000 0.276 252 T C 1.164 175.890 174.700 0.043 0.000 0.971 252 T CA 0.234 62.358 62.100 0.041 0.000 0.949 252 T CB 2.023 70.897 68.868 0.010 0.000 1.093 252 T HN 0.677 nan 8.240 nan 0.000 0.545 253 G N 1.017 109.829 108.800 0.019 0.000 5.206 253 G HA2 0.176 4.129 3.960 -0.011 0.000 0.328 253 G HA3 0.176 4.129 3.960 -0.011 0.000 0.328 253 G C 0.254 175.145 174.900 -0.015 0.000 1.382 253 G CA 0.841 45.938 45.100 -0.005 0.000 0.994 253 G HN 2.179 nan 8.290 nan 0.000 0.800 254 A N -1.706 121.086 122.820 -0.047 0.000 2.544 254 A HA 0.939 5.252 4.320 -0.011 0.000 0.291 254 A C -0.026 177.331 177.584 -0.378 0.000 1.055 254 A CA 0.827 52.781 52.037 -0.139 0.000 0.651 254 A CB 0.730 19.654 19.000 -0.125 0.000 1.296 254 A HN 2.530 nan 8.150 nan 0.000 0.431 255 G N -0.702 107.662 108.800 -0.727 0.000 2.623 255 G HA2 0.631 4.585 3.960 -0.011 0.000 0.290 255 G HA3 0.631 4.585 3.960 -0.011 0.000 0.290 255 G C -1.982 172.536 174.900 -0.636 0.000 1.437 255 G CA -0.420 44.047 45.100 -1.055 0.000 0.798 255 G HN 0.789 nan 8.290 nan 0.000 0.488 256 Q N -0.670 118.911 119.800 -0.364 0.000 2.377 256 Q HA 0.558 4.892 4.340 -0.011 0.000 0.279 256 Q C -0.068 175.886 176.000 -0.076 0.000 1.049 256 Q CA -0.512 55.188 55.803 -0.172 0.000 0.825 256 Q CB 2.575 31.236 28.738 -0.129 0.000 1.401 256 Q HN 2.073 nan 8.270 nan 0.000 0.404 257 A N 1.414 124.213 122.820 -0.036 0.000 2.208 257 A HA -0.188 4.125 4.320 -0.011 0.000 0.277 257 A C -0.181 177.411 177.584 0.014 0.000 1.377 257 A CA 1.286 53.318 52.037 -0.008 0.000 0.758 257 A CB -1.587 17.405 19.000 -0.015 0.000 1.122 257 A HN 0.499 nan 8.150 nan 0.000 0.350 258 T N 0.854 115.438 114.554 0.049 0.000 2.895 258 T HA 0.692 5.035 4.350 -0.011 0.000 0.283 258 T C 0.224 174.950 174.700 0.043 0.000 1.014 258 T CA -0.212 61.928 62.100 0.067 0.000 1.037 258 T CB 1.164 70.122 68.868 0.150 0.000 1.006 258 T HN 0.440 nan 8.240 nan 0.000 0.468 259 I N 2.179 122.770 120.570 0.035 0.000 2.466 259 I HA 0.479 4.642 4.170 -0.011 0.000 0.289 259 I C -0.938 175.195 176.117 0.027 0.000 1.026 259 I CA -1.002 60.313 61.300 0.024 0.000 1.078 259 I CB 2.103 40.111 38.000 0.013 0.000 1.249 259 I HN 0.233 nan 8.210 nan 0.000 0.429 260 V N 5.237 125.162 119.914 0.018 0.000 2.357 260 V HA 0.494 4.607 4.120 -0.011 0.000 0.281 260 V C -0.244 175.850 176.094 -0.001 0.000 1.015 260 V CA -0.261 62.046 62.300 0.011 0.000 0.827 260 V CB 1.320 33.142 31.823 -0.001 0.000 1.018 260 V HN 0.903 nan 8.190 nan 0.000 0.432 261 S N 2.155 117.855 115.700 -0.001 0.000 2.651 261 S HA 0.796 5.259 4.470 -0.011 0.000 0.279 261 S C 0.704 175.287 174.600 -0.028 0.000 1.148 261 S CA -0.056 58.133 58.200 -0.018 0.000 0.837 261 S CB 1.842 65.037 63.200 -0.009 0.000 1.138 261 S HN 2.043 nan 8.310 nan 0.000 0.478 262 G N 1.228 109.994 108.800 -0.056 0.000 2.233 262 G HA2 -0.241 3.712 3.960 -0.011 0.000 0.270 262 G HA3 -0.241 3.712 3.960 -0.011 0.000 0.270 262 G C -0.151 174.682 174.900 -0.111 0.000 1.011 262 G CA 0.411 45.462 45.100 -0.081 0.000 0.762 262 G HN 0.820 nan 8.290 nan 0.000 0.511 263 N N -0.222 118.409 118.700 -0.116 0.000 2.489 263 N HA 0.494 5.228 4.740 -0.011 0.000 0.284 263 N C -0.155 175.246 175.510 -0.182 0.000 1.158 263 N CA -0.394 52.596 53.050 -0.100 0.000 0.965 263 N CB 0.942 39.395 38.487 -0.057 0.000 1.195 263 N HN 0.252 nan 8.380 nan 0.000 0.506 267 A N 1.133 123.881 122.820 -0.120 0.000 3.687 267 A HA 1.046 5.360 4.320 -0.011 0.000 0.164 267 A C 0.773 178.152 177.584 -0.342 0.000 1.564 267 A CA -0.126 51.826 52.037 -0.140 0.000 0.896 267 A CB 0.694 19.585 19.000 -0.181 0.000 1.731 267 A HN 1.964 nan 8.150 nan 0.000 0.607 268 G N -2.235 106.231 108.800 -0.557 0.000 2.481 268 G HA2 0.521 4.475 3.960 -0.011 0.000 0.315 268 G HA3 0.521 4.475 3.960 -0.011 0.000 0.315 268 G C -2.441 172.110 174.900 -0.583 0.000 1.231 268 G CA -1.323 43.098 45.100 -1.133 0.000 0.968 268 G HN 0.228 nan 8.290 nan 0.000 0.482 269 P HA -0.117 nan 4.420 nan 0.000 0.217 269 P C 0.687 177.834 177.300 -0.255 0.000 1.151 269 P CA 1.255 64.194 63.100 -0.268 0.000 0.849 269 P CB 0.340 31.933 31.700 -0.179 0.000 0.787 270 D N -1.611 118.656 120.400 -0.222 0.000 2.388 270 D HA 0.208 4.841 4.640 -0.011 0.000 0.221 270 D C 1.090 177.287 176.300 -0.172 0.000 1.133 270 D CA 0.315 54.229 54.000 -0.143 0.000 0.831 270 D CB 0.468 41.264 40.800 -0.006 0.000 0.962 270 D HN 0.145 nan 8.370 nan 0.000 0.502 271 G N 0.207 108.871 108.800 -0.227 0.000 2.816 271 G HA2 0.564 4.518 3.960 -0.011 0.000 0.288 271 G HA3 0.564 4.518 3.960 -0.011 0.000 0.288 271 G C -0.462 174.342 174.900 -0.161 0.000 1.334 271 G CA -0.603 44.373 45.100 -0.208 0.000 0.978 271 G HN 0.001 nan 8.290 nan 0.000 0.493 272 V N -2.510 117.328 119.914 -0.128 0.000 2.850 272 V HA 0.743 4.857 4.120 -0.011 0.000 0.315 272 V C 0.704 176.729 176.094 -0.116 0.000 1.064 272 V CA -0.101 62.138 62.300 -0.101 0.000 0.979 272 V CB 1.243 33.030 31.823 -0.061 0.000 1.039 272 V HN 0.701 nan 8.190 nan 0.000 0.452 273 T N 2.330 116.812 114.554 -0.119 0.000 2.914 273 T HA 0.272 4.615 4.350 -0.011 0.000 0.240 273 T C 0.162 174.789 174.700 -0.120 0.000 1.025 273 T CA 1.002 63.015 62.100 -0.145 0.000 1.198 273 T CB -0.116 68.645 68.868 -0.179 0.000 0.892 273 T HN 0.564 nan 8.240 nan 0.000 0.417 274 L N 1.797 122.960 121.223 -0.099 0.000 2.349 274 L HA 0.746 5.080 4.340 -0.011 0.000 0.278 274 L C -1.622 175.239 176.870 -0.016 0.000 0.996 274 L CA -1.054 53.748 54.840 -0.063 0.000 0.825 274 L CB 1.470 43.496 42.059 -0.055 0.000 1.243 274 L HN 0.149 nan 8.230 nan 0.000 0.412 275 L N 5.273 126.492 121.223 -0.006 0.000 2.385 275 L HA 0.982 5.316 4.340 -0.011 0.000 0.273 275 L C -1.117 175.755 176.870 0.003 0.000 0.990 275 L CA -0.212 54.646 54.840 0.031 0.000 0.821 275 L CB 1.839 43.904 42.059 0.009 0.000 1.279 275 L HN 0.766 nan 8.230 nan 0.000 0.412 276 A N 4.090 126.937 122.820 0.045 0.000 2.359 276 A HA 0.769 5.082 4.320 -0.011 0.000 0.303 276 A C -1.113 176.444 177.584 -0.045 0.000 1.066 276 A CA -0.538 51.403 52.037 -0.161 0.000 0.730 276 A CB 0.960 19.685 19.000 -0.458 0.000 1.211 276 A HN 0.730 nan 8.150 nan 0.000 0.439 277 E N 2.593 122.814 120.200 0.036 0.000 2.129 277 E HA 0.312 4.656 4.350 -0.011 0.000 0.268 277 E C -0.813 175.855 176.600 0.113 0.000 0.900 277 E CA -0.994 55.451 56.400 0.074 0.000 0.755 277 E CB 0.911 30.645 29.700 0.057 0.000 1.117 277 E HN 0.644 nan 8.360 nan 0.000 0.410 278 N N 3.005 121.733 118.700 0.047 0.000 2.696 278 N HA -0.201 4.532 4.740 -0.011 0.000 0.256 278 N C -0.928 174.572 175.510 -0.017 0.000 1.031 278 N CA 0.909 53.963 53.050 0.007 0.000 0.730 278 N CB -1.206 37.275 38.487 -0.010 0.000 0.894 278 N HN 0.601 nan 8.380 nan 0.000 0.544 279 H N 0.240 119.213 119.070 -0.161 0.000 2.502 279 H HA 0.430 4.979 4.556 -0.011 0.000 0.338 279 H C 0.108 175.331 175.328 -0.175 0.000 1.155 279 H CA -0.343 55.594 56.048 -0.184 0.000 1.237 279 H CB 1.985 31.586 29.762 -0.268 0.000 1.534 279 H HN 0.303 nan 8.280 nan 0.000 0.523 280 E N 0.197 120.350 120.200 -0.078 0.000 2.275 280 E HA 0.366 4.709 4.350 -0.011 0.000 0.270 280 E C 0.118 176.689 176.600 -0.047 0.000 0.882 280 E CA -0.132 56.229 56.400 -0.065 0.000 0.758 280 E CB 1.223 30.879 29.700 -0.073 0.000 1.195 280 E HN 0.826 nan 8.360 nan 0.000 0.419 281 G N 3.171 111.953 108.800 -0.030 0.000 2.147 281 G HA2 -0.266 3.687 3.960 -0.011 0.000 0.244 281 G HA3 -0.266 3.687 3.960 -0.011 0.000 0.244 281 G C -0.306 174.596 174.900 0.003 0.000 1.005 281 G CA 0.262 45.354 45.100 -0.013 0.000 0.713 281 G HN 0.532 nan 8.290 nan 0.000 0.515 282 L N 0.441 121.660 121.223 -0.007 0.000 2.380 282 L HA 0.720 5.053 4.340 -0.011 0.000 0.273 282 L C 0.273 177.155 176.870 0.021 0.000 1.138 282 L CA -0.389 54.449 54.840 -0.003 0.000 0.832 282 L CB 0.975 42.959 42.059 -0.124 0.000 1.124 282 L HN 0.193 nan 8.230 nan 0.000 0.454 283 L N 6.040 127.282 121.223 0.033 0.000 2.349 283 L HA 0.551 4.885 4.340 -0.011 0.000 0.278 283 L C -1.319 175.579 176.870 0.048 0.000 0.996 283 L CA -0.698 54.168 54.840 0.043 0.000 0.825 283 L CB 1.849 43.923 42.059 0.025 0.000 1.243 283 L HN 0.389 nan 8.230 nan 0.000 0.412 284 V N 3.055 123.009 119.914 0.066 0.000 2.349 284 V HA 0.541 4.654 4.120 -0.011 0.000 0.284 284 V C -0.128 175.976 176.094 0.016 0.000 1.014 284 V CA -0.377 61.951 62.300 0.047 0.000 0.826 284 V CB 1.736 33.613 31.823 0.090 0.000 1.009 284 V HN 0.866 nan 8.190 nan 0.000 0.431 285 T N 0.059 114.611 114.554 -0.003 0.000 2.923 285 T HA 0.646 4.990 4.350 -0.011 0.000 0.311 285 T C 0.601 175.281 174.700 -0.032 0.000 1.183 285 T CA -0.019 62.072 62.100 -0.015 0.000 1.020 285 T CB 1.777 70.642 68.868 -0.006 0.000 1.165 285 T HN 1.746 nan 8.240 nan 0.000 0.482 286 G N 2.194 110.969 108.800 -0.041 0.000 2.283 286 G HA2 -0.223 3.730 3.960 -0.011 0.000 0.280 286 G HA3 -0.223 3.730 3.960 -0.011 0.000 0.280 286 G C -0.141 174.705 174.900 -0.090 0.000 1.029 286 G CA -0.098 44.968 45.100 -0.057 0.000 0.840 286 G HN 0.967 nan 8.290 nan 0.000 0.505 287 N N 0.128 118.770 118.700 -0.097 0.000 2.466 287 N HA 0.353 5.086 4.740 -0.011 0.000 0.294 287 N C -0.790 174.631 175.510 -0.149 0.000 1.129 287 N CA -0.640 52.328 53.050 -0.137 0.000 0.931 287 N CB 1.152 39.566 38.487 -0.121 0.000 1.193 287 N HN 0.163 nan 8.380 nan 0.000 0.500 288 N N 2.234 120.818 118.700 -0.192 0.000 2.626 288 N HA 0.263 4.996 4.740 -0.011 0.000 0.242 288 N C -1.330 174.102 175.510 -0.130 0.000 1.005 288 N CA -0.277 52.709 53.050 -0.107 0.000 0.905 288 N CB 0.369 38.813 38.487 -0.072 0.000 1.128 288 N HN 0.426 nan 8.380 nan 0.000 0.512 289 L N 4.488 125.598 121.223 -0.190 0.000 2.264 289 L HA 0.492 4.825 4.340 -0.011 0.000 0.289 289 L C -0.074 176.631 176.870 -0.276 0.000 1.044 289 L CA -0.865 53.755 54.840 -0.367 0.000 0.807 289 L CB 0.136 42.030 42.059 -0.276 0.000 1.192 289 L HN 0.301 nan 8.230 nan 0.000 0.425 290 F N 1.930 121.802 119.950 -0.129 0.000 2.631 290 F HA 0.785 5.304 4.527 -0.012 0.000 0.350 290 F C -2.467 173.169 175.800 -0.272 0.000 1.080 290 F CA -3.810 54.076 58.000 -0.191 0.000 1.026 290 F CB -0.718 38.192 39.000 -0.150 0.000 1.347 290 F HN 0.168 nan 8.300 nan 0.000 0.501 291 P HA -0.044 nan 4.420 nan 0.000 0.262 291 P C -0.720 176.444 177.300 -0.227 0.000 1.151 291 P CA 0.715 63.543 63.100 -0.453 0.000 0.757 291 P CB 0.106 31.273 31.700 -0.890 0.000 0.754 292 R N 2.175 122.578 120.500 -0.160 0.000 2.593 292 R HA 0.416 4.749 4.340 -0.011 0.000 0.258 292 R C 0.363 176.628 176.300 -0.059 0.000 1.410 292 R CA -0.732 55.296 56.100 -0.120 0.000 1.537 292 R CB -0.104 30.184 30.300 -0.020 0.000 1.362 292 R HN 0.429 nan 8.270 nan 0.000 0.734 293 G N 1.412 110.142 108.800 -0.116 0.000 2.732 293 G HA2 -0.080 3.873 3.960 -0.011 0.000 0.244 293 G HA3 -0.080 3.873 3.960 -0.011 0.000 0.244 293 G C 0.788 175.701 174.900 0.023 0.000 1.226 293 G CA -0.597 44.439 45.100 -0.106 0.000 0.860 293 G HN 0.617 nan 8.290 nan 0.000 0.583 294 R N -1.245 119.216 120.500 -0.065 0.000 2.193 294 R HA 0.100 4.433 4.340 -0.011 0.000 0.213 294 R C 0.663 176.956 176.300 -0.011 0.000 1.055 294 R CA 1.136 57.187 56.100 -0.081 0.000 0.995 294 R CB -0.210 29.998 30.300 -0.154 0.000 0.893 294 R HN 0.465 nan 8.270 nan 0.000 0.459 295 S N -1.216 114.467 115.700 -0.028 0.000 2.625 295 S HA 0.406 4.869 4.470 -0.011 0.000 0.271 295 S C 0.255 174.815 174.600 -0.067 0.000 1.161 295 S CA -1.105 57.079 58.200 -0.026 0.000 0.820 295 S CB 1.506 64.687 63.200 -0.031 0.000 1.137 295 S HN 0.059 nan 8.310 nan 0.000 0.470 296 L N -0.382 120.790 121.223 -0.084 0.000 2.547 296 L HA 0.551 4.884 4.340 -0.011 0.000 0.218 296 L C -0.292 176.497 176.870 -0.135 0.000 1.048 296 L CA 0.448 55.211 54.840 -0.130 0.000 0.859 296 L CB 0.111 42.085 42.059 -0.143 0.000 1.128 296 L HN 0.551 nan 8.230 nan 0.000 0.483 297 I N 0.159 120.646 120.570 -0.139 0.000 2.512 297 I HA 0.250 4.413 4.170 -0.011 0.000 0.287 297 I C -0.955 175.041 176.117 -0.201 0.000 1.069 297 I CA -0.244 60.940 61.300 -0.193 0.000 1.056 297 I CB 2.722 40.547 38.000 -0.292 0.000 1.229 297 I HN -0.013 nan 8.210 nan 0.000 0.429 298 E N 6.416 126.546 120.200 -0.115 0.000 2.283 298 E HA 0.436 4.780 4.350 -0.011 0.000 0.258 298 E C -1.801 174.924 176.600 0.208 0.000 0.893 298 E CA -0.529 55.860 56.400 -0.018 0.000 0.798 298 E CB 1.333 31.040 29.700 0.012 0.000 1.242 298 E HN 0.243 nan 8.360 nan 0.000 0.414 299 F N 1.873 121.825 119.950 0.002 0.000 2.436 299 F HA 0.365 4.885 4.527 -0.011 0.000 0.340 299 F C 0.649 176.462 175.800 0.023 0.000 1.113 299 F CA -0.976 57.025 58.000 0.002 0.000 1.022 299 F CB 1.996 41.001 39.000 0.008 0.000 1.128 299 F HN 0.210 nan 8.300 nan 0.000 0.466 300 T N 1.050 115.720 114.554 0.192 0.000 2.791 300 T HA 0.509 4.852 4.350 -0.011 0.000 0.288 300 T C 0.597 175.349 174.700 0.086 0.000 0.999 300 T CA 0.128 62.303 62.100 0.124 0.000 0.952 300 T CB 0.428 69.347 68.868 0.085 0.000 0.938 300 T HN 1.073 nan 8.240 nan 0.000 0.444 301 G N 3.744 112.595 108.800 0.085 0.000 2.249 301 G HA2 -0.225 3.728 3.960 -0.011 0.000 0.273 301 G HA3 -0.225 3.728 3.960 -0.011 0.000 0.273 301 G C 0.450 175.365 174.900 0.025 0.000 1.036 301 G CA 0.118 45.249 45.100 0.052 0.000 0.824 301 G HN 0.966 nan 8.290 nan 0.000 0.504 302 C N 0.503 119.813 119.300 0.017 0.000 2.398 302 C HA 0.719 5.173 4.460 -0.011 0.000 0.364 302 C C 0.422 175.399 174.990 -0.023 0.000 1.219 302 C CA -1.001 57.975 59.018 -0.071 0.000 2.312 302 C CB 0.987 28.529 27.740 -0.330 0.000 2.428 302 C HN 0.593 nan 8.230 nan 0.000 0.564 303 N N 0.448 119.126 118.700 -0.037 0.000 2.240 303 N HA 0.413 5.147 4.740 -0.011 0.000 0.302 303 N C -0.463 175.041 175.510 -0.011 0.000 1.106 303 N CA -0.673 52.373 53.050 -0.006 0.000 0.778 303 N CB 1.320 39.804 38.487 -0.005 0.000 1.431 303 N HN 0.552 nan 8.380 nan 0.000 0.479 304 R N -1.068 119.441 120.500 0.014 0.000 3.416 304 R HA -0.156 4.177 4.340 -0.011 0.000 0.263 304 R C -0.549 175.760 176.300 0.015 0.000 1.053 304 R CA 0.475 56.584 56.100 0.016 0.000 0.705 304 R CB -2.389 27.913 30.300 0.004 0.000 1.124 304 R HN 0.552 nan 8.270 nan 0.000 0.444 305 C N -1.382 117.937 119.300 0.031 0.000 2.354 305 C HA 0.802 5.255 4.460 -0.011 0.000 0.381 305 C C 0.973 176.035 174.990 0.119 0.000 1.240 305 C CA -0.471 58.568 59.018 0.035 0.000 2.089 305 C CB 2.016 29.703 27.740 -0.089 0.000 2.234 305 C HN 0.533 nan 8.230 nan 0.000 0.544 306 S N -0.225 115.555 115.700 0.134 0.000 2.571 306 S HA 0.684 5.148 4.470 -0.011 0.000 0.284 306 S C -1.594 173.085 174.600 0.132 0.000 1.128 306 S CA -0.357 57.915 58.200 0.120 0.000 0.970 306 S CB 1.084 64.323 63.200 0.065 0.000 1.039 306 S HN 0.544 nan 8.310 nan 0.000 0.485 307 V N 4.931 124.900 119.914 0.092 0.000 2.325 307 V HA 0.578 4.692 4.120 -0.011 0.000 0.280 307 V C -0.436 175.660 176.094 0.003 0.000 1.016 307 V CA -0.293 62.030 62.300 0.037 0.000 0.818 307 V CB 1.128 32.931 31.823 -0.034 0.000 1.019 307 V HN 0.979 nan 8.190 nan 0.000 0.434 308 T N 1.547 116.102 114.554 0.002 0.000 2.909 308 T HA 0.461 4.805 4.350 -0.011 0.000 0.299 308 T C 0.190 174.881 174.700 -0.015 0.000 1.073 308 T CA -0.593 61.503 62.100 -0.006 0.000 0.999 308 T CB 1.716 70.588 68.868 0.005 0.000 1.098 308 T HN 0.614 nan 8.240 nan 0.000 0.477 309 S N 2.257 117.946 115.700 -0.017 0.000 3.706 309 S HA -0.139 4.324 4.470 -0.011 0.000 0.363 309 S C 0.018 174.599 174.600 -0.031 0.000 0.999 309 S CA 0.300 58.489 58.200 -0.018 0.000 1.143 309 S CB -1.374 61.818 63.200 -0.014 0.000 0.902 309 S HN 0.708 nan 8.310 nan 0.000 0.476 310 N N 1.037 119.714 118.700 -0.039 0.000 2.402 310 N HA 0.459 5.193 4.740 -0.011 0.000 0.294 310 N C -0.282 175.203 175.510 -0.042 0.000 1.203 310 N CA -0.807 52.211 53.050 -0.054 0.000 0.838 310 N CB 1.062 39.506 38.487 -0.072 0.000 1.306 310 N HN 0.179 nan 8.380 nan 0.000 0.510 311 R N 1.896 122.365 120.500 -0.053 0.000 2.337 311 R HA 0.401 4.734 4.340 -0.011 0.000 0.319 311 R C -1.636 174.634 176.300 -0.050 0.000 0.954 311 R CA -0.512 55.568 56.100 -0.033 0.000 0.840 311 R CB -0.054 30.217 30.300 -0.048 0.000 1.164 311 R HN 0.420 nan 8.270 nan 0.000 0.472 312 L N 3.211 124.409 121.223 -0.041 0.000 2.341 312 L HA 0.489 4.822 4.340 -0.011 0.000 0.278 312 L C -0.166 176.673 176.870 -0.051 0.000 1.005 312 L CA -0.239 54.555 54.840 -0.076 0.000 0.818 312 L CB 1.873 43.866 42.059 -0.109 0.000 1.259 312 L HN 0.521 nan 8.230 nan 0.000 0.418 313 Q N 1.672 121.421 119.800 -0.086 0.000 2.275 313 Q HA 0.705 5.038 4.340 -0.011 0.000 0.266 313 Q C -1.001 174.857 176.000 -0.236 0.000 1.002 313 Q CA -0.433 55.304 55.803 -0.110 0.000 0.761 313 Q CB 2.030 30.721 28.738 -0.079 0.000 1.255 313 Q HN 0.841 nan 8.270 nan 0.000 0.446 314 G N 1.306 109.965 108.800 -0.235 0.000 2.658 314 G HA2 0.573 4.526 3.960 -0.011 0.000 0.292 314 G HA3 0.573 4.526 3.960 -0.011 0.000 0.292 314 G C -0.878 173.831 174.900 -0.317 0.000 1.320 314 G CA -0.416 44.474 45.100 -0.350 0.000 0.933 314 G HN 0.543 nan 8.290 nan 0.000 0.476 315 F N -0.485 119.173 119.950 -0.486 0.000 2.661 315 F HA 0.437 4.957 4.527 -0.012 0.000 0.306 315 F C -0.404 175.046 175.800 -0.583 0.000 1.094 315 F CA -1.100 56.545 58.000 -0.591 0.000 1.254 315 F CB -0.162 38.370 39.000 -0.779 0.000 1.040 315 F HN 0.240 nan 8.300 nan 0.000 0.562 316 Y N -1.561 118.823 120.300 0.140 0.000 2.644 316 Y HA 0.595 5.142 4.550 -0.006 0.000 0.338 316 Y C -2.528 173.420 175.900 0.080 0.000 1.119 316 Y CA -3.979 54.173 58.100 0.087 0.000 1.060 316 Y CB -0.164 38.318 38.460 0.037 0.000 1.294 316 Y HN -0.311 nan 8.280 nan 0.000 0.472 317 P HA 0.232 nan 4.420 nan 0.000 0.267 317 P C 0.253 177.670 177.300 0.194 0.000 1.200 317 P CA 1.359 64.595 63.100 0.227 0.000 0.772 317 P CB 0.365 32.164 31.700 0.166 0.000 0.855 321 R N 4.749 125.237 120.500 -0.020 0.000 2.513 321 R HA 0.670 5.003 4.340 -0.011 0.000 0.301 321 R C -1.510 174.809 176.300 0.031 0.000 0.968 321 R CA -0.919 55.220 56.100 0.066 0.000 0.872 321 R CB 2.404 32.772 30.300 0.113 0.000 1.177 321 R HN 0.256 nan 8.270 nan 0.000 0.444 322 L N 4.832 126.117 121.223 0.102 0.000 2.337 322 L HA 0.427 4.760 4.340 -0.011 0.000 0.269 322 L C -0.836 176.132 176.870 0.163 0.000 1.018 322 L CA 0.023 54.937 54.840 0.124 0.000 0.876 322 L CB 1.121 43.233 42.059 0.088 0.000 1.236 322 L HN 0.455 nan 8.230 nan 0.000 0.436 323 L N 2.342 123.664 121.223 0.166 0.000 2.331 323 L HA 0.521 4.854 4.340 -0.011 0.000 0.268 323 L C 0.524 177.463 176.870 0.116 0.000 1.015 323 L CA -1.132 53.797 54.840 0.150 0.000 0.807 323 L CB 0.790 42.926 42.059 0.130 0.000 1.293 323 L HN 0.565 nan 8.230 nan 0.000 0.451 324 N N 0.706 119.464 118.700 0.097 0.000 2.705 324 N HA -0.180 4.554 4.740 -0.011 0.000 0.255 324 N C 0.405 175.952 175.510 0.063 0.000 1.008 324 N CA 0.395 53.487 53.050 0.071 0.000 0.742 324 N CB -1.061 37.464 38.487 0.063 0.000 0.906 324 N HN 1.082 nan 8.380 nan 0.000 0.541 325 G N -0.499 108.337 108.800 0.061 0.000 2.392 325 G HA2 -0.311 3.642 3.960 -0.011 0.000 0.290 325 G HA3 -0.311 3.642 3.960 -0.011 0.000 0.290 325 G C 0.205 175.139 174.900 0.057 0.000 1.032 325 G CA 0.003 45.133 45.100 0.050 0.000 1.269 325 G HN 0.615 nan 8.290 nan 0.000 0.511 326 C N 1.722 121.067 119.300 0.076 0.000 2.435 326 C HA 0.636 5.090 4.460 -0.011 0.000 0.375 326 C C 0.801 175.833 174.990 0.070 0.000 1.281 326 C CA -0.511 58.562 59.018 0.092 0.000 1.963 326 C CB 0.555 28.389 27.740 0.158 0.000 2.490 326 C HN 0.644 nan 8.230 nan 0.000 0.557 327 K N 1.731 122.165 120.400 0.056 0.000 2.259 327 K HA 0.423 4.737 4.320 -0.011 0.000 0.249 327 K C -0.049 176.577 176.600 0.045 0.000 0.942 327 K CA -0.529 55.785 56.287 0.044 0.000 0.816 327 K CB 1.292 33.810 32.500 0.029 0.000 1.155 327 K HN 0.697 nan 8.250 nan 0.000 0.428 328 E N 0.828 121.053 120.200 0.040 0.000 2.360 328 E HA -0.227 4.116 4.350 -0.011 0.000 0.238 328 E C -0.737 175.893 176.600 0.050 0.000 1.186 328 E CA 0.384 56.806 56.400 0.038 0.000 0.719 328 E CB -1.131 28.584 29.700 0.026 0.000 1.236 328 E HN 0.475 nan 8.360 nan 0.000 0.386 329 N N 0.594 119.337 118.700 0.071 0.000 2.466 329 N HA 0.462 5.196 4.740 -0.011 0.000 0.294 329 N C -0.658 174.900 175.510 0.080 0.000 1.129 329 N CA -0.697 52.412 53.050 0.098 0.000 0.931 329 N CB 1.570 40.160 38.487 0.172 0.000 1.193 329 N HN 0.014 nan 8.380 nan 0.000 0.500 330 L N 2.123 123.394 121.223 0.081 0.000 2.287 330 L HA 0.549 4.882 4.340 -0.011 0.000 0.287 330 L C -1.053 175.850 176.870 0.054 0.000 1.022 330 L CA -0.255 54.619 54.840 0.057 0.000 0.814 330 L CB 0.483 42.569 42.059 0.046 0.000 1.217 330 L HN 0.448 nan 8.230 nan 0.000 0.420 331 I N 5.136 125.727 120.570 0.035 0.000 2.437 331 I HA 0.447 4.610 4.170 -0.011 0.000 0.279 331 I C -0.190 175.935 176.117 0.012 0.000 1.028 331 I CA -0.103 61.204 61.300 0.011 0.000 1.142 331 I CB 1.577 39.577 38.000 -0.000 0.000 1.266 331 I HN 0.624 nan 8.210 nan 0.000 0.461 332 T N 3.724 118.280 114.554 0.003 0.000 2.843 332 T HA 0.621 4.965 4.350 -0.011 0.000 0.302 332 T C 0.010 174.705 174.700 -0.008 0.000 1.232 332 T CA 0.343 62.446 62.100 0.005 0.000 1.009 332 T CB 1.616 70.493 68.868 0.016 0.000 1.254 332 T HN 0.824 nan 8.240 nan 0.000 0.504 333 A N 2.439 125.256 122.820 -0.005 0.000 2.783 333 A HA -0.134 4.179 4.320 -0.011 0.000 0.292 333 A C 0.096 177.666 177.584 -0.023 0.000 1.495 333 A CA 0.914 52.947 52.037 -0.007 0.000 0.787 333 A CB -2.366 16.634 19.000 0.000 0.000 1.017 333 A HN 0.702 nan 8.150 nan 0.000 0.516 334 N N -0.723 117.942 118.700 -0.059 0.000 2.370 334 N HA 0.481 5.214 4.740 -0.011 0.000 0.303 334 N C -0.560 174.877 175.510 -0.121 0.000 1.103 334 N CA -0.385 52.615 53.050 -0.084 0.000 0.848 334 N CB 1.173 39.584 38.487 -0.128 0.000 1.235 334 N HN 0.570 nan 8.380 nan 0.000 0.496 335 H N 0.917 119.895 119.070 -0.153 0.000 2.556 335 H HA 0.469 5.018 4.556 -0.012 0.000 0.310 335 H C -0.664 174.533 175.328 -0.219 0.000 1.057 335 H CA -0.430 55.520 56.048 -0.163 0.000 1.264 335 H CB 0.358 30.064 29.762 -0.093 0.000 1.404 335 H HN 0.397 nan 8.280 nan 0.000 0.462 336 I N 5.519 125.815 120.570 -0.458 0.000 2.354 336 I HA 0.272 4.436 4.170 -0.011 0.000 0.286 336 I C -0.488 175.511 176.117 -0.197 0.000 1.007 336 I CA -0.754 60.326 61.300 -0.367 0.000 1.167 336 I CB 1.058 38.608 38.000 -0.751 0.000 1.320 336 I HN 0.454 nan 8.210 nan 0.000 0.458 337 R N 6.031 126.531 120.500 -0.001 0.000 2.388 337 R HA 0.534 4.868 4.340 -0.011 0.000 0.314 337 R C -1.010 175.305 176.300 0.024 0.000 0.959 337 R CA -0.756 55.379 56.100 0.059 0.000 0.851 337 R CB 0.850 31.234 30.300 0.140 0.000 1.168 337 R HN 0.563 nan 8.270 nan 0.000 0.472 338 R N 2.480 123.002 120.500 0.036 0.000 2.393 338 R HA 0.678 5.011 4.340 -0.011 0.000 0.310 338 R C -1.054 175.153 176.300 -0.154 0.000 0.968 338 R CA -0.107 55.981 56.100 -0.020 0.000 0.867 338 R CB 1.523 31.873 30.300 0.083 0.000 1.124 338 R HN 0.779 nan 8.270 nan 0.000 0.450 339 T N 1.816 116.327 114.554 -0.071 0.000 2.645 339 T HA 0.440 4.783 4.350 -0.011 0.000 0.300 339 T C -1.477 173.211 174.700 -0.021 0.000 1.210 339 T CA -0.862 61.186 62.100 -0.086 0.000 1.034 339 T CB 0.585 69.468 68.868 0.024 0.000 1.537 339 T HN 0.758 nan 8.240 nan 0.000 0.492 340 N N 1.537 120.175 118.700 -0.104 0.000 2.456 340 N HA 0.341 5.074 4.740 -0.011 0.000 0.296 340 N C -0.583 174.546 175.510 -0.635 0.000 1.102 340 N CA -0.521 52.396 53.050 -0.223 0.000 0.924 340 N CB 1.334 39.727 38.487 -0.157 0.000 1.186 340 N HN 0.668 nan 8.380 nan 0.000 0.492 341 E N 0.118 119.779 120.200 -0.900 0.000 2.465 341 E HA 0.179 4.523 4.350 -0.011 0.000 0.260 341 E C 0.759 176.949 176.600 -0.683 0.000 0.980 341 E CA 0.331 55.879 56.400 -1.419 0.000 0.927 341 E CB 0.119 29.487 29.700 -0.553 0.000 0.934 341 E HN 0.754 nan 8.360 nan 0.000 0.459 342 G N 3.679 112.144 108.800 -0.560 0.000 2.944 342 G HA2 -0.086 3.867 3.960 -0.011 0.000 0.220 342 G HA3 -0.086 3.867 3.960 -0.011 0.000 0.220 342 G C -0.605 174.349 174.900 0.089 0.000 1.100 342 G CA -0.179 44.839 45.100 -0.137 0.000 0.780 342 G HN 0.543 nan 8.290 nan 0.000 0.539 343 Y N 2.220 122.534 120.300 0.024 0.000 2.454 343 Y HA 0.407 4.950 4.550 -0.010 0.000 0.345 343 Y C -1.441 174.531 175.900 0.120 0.000 0.970 343 Y CA -3.064 55.116 58.100 0.133 0.000 1.204 343 Y CB 1.887 40.516 38.460 0.283 0.000 1.122 343 Y HN -0.048 nan 8.280 nan 0.000 0.514 344 P HA -0.267 nan 4.420 nan 0.000 0.222 344 P C -1.293 175.851 177.300 -0.260 0.000 1.159 344 P CA 2.607 65.592 63.100 -0.190 0.000 0.920 344 P CB -0.622 30.943 31.700 -0.226 0.000 0.793 345 P HA -0.162 nan 4.420 nan 0.000 0.217 345 P C 0.778 177.657 177.300 -0.701 0.000 1.148 345 P CA 1.443 64.166 63.100 -0.628 0.000 0.834 345 P CB -0.472 30.721 31.700 -0.846 0.000 0.783 346 F N -2.728 117.262 119.950 0.067 0.000 2.678 346 F HA 0.253 4.771 4.527 -0.015 0.000 0.305 346 F C 1.152 177.007 175.800 0.090 0.000 1.090 346 F CA -0.706 57.379 58.000 0.141 0.000 1.272 346 F CB -0.441 38.721 39.000 0.270 0.000 1.060 346 F HN -0.219 nan 8.300 nan 0.000 0.576 347 I N 0.418 121.053 120.570 0.108 0.000 2.692 347 I HA 0.253 4.417 4.170 -0.011 0.000 0.284 347 I C 1.481 177.634 176.117 0.060 0.000 1.159 347 I CA 0.869 62.206 61.300 0.062 0.000 1.423 347 I CB 0.342 38.339 38.000 -0.005 0.000 1.380 347 I HN 0.441 nan 8.210 nan 0.000 0.580 348 G N 4.436 113.276 108.800 0.068 0.000 2.175 348 G HA2 -0.281 3.672 3.960 -0.011 0.000 0.244 348 G HA3 -0.281 3.672 3.960 -0.011 0.000 0.244 348 G C 0.317 175.266 174.900 0.081 0.000 0.982 348 G CA -0.017 45.117 45.100 0.058 0.000 0.641 348 G HN 0.645 nan 8.290 nan 0.000 0.527 349 R N 0.540 121.125 120.500 0.142 0.000 2.407 349 R HA 0.639 4.972 4.340 -0.011 0.000 0.303 349 R C 0.796 177.165 176.300 0.116 0.000 0.981 349 R CA 0.475 56.652 56.100 0.128 0.000 0.905 349 R CB 0.948 31.367 30.300 0.198 0.000 1.099 349 R HN 0.420 nan 8.270 nan 0.000 0.459 350 G N 1.038 109.800 108.800 -0.063 0.000 3.251 350 G HA2 0.135 4.088 3.960 -0.011 0.000 0.248 350 G HA3 0.135 4.088 3.960 -0.011 0.000 0.248 350 G C -0.556 174.002 174.900 -0.570 0.000 1.320 350 G CA -0.582 44.355 45.100 -0.273 0.000 0.982 350 G HN 0.731 nan 8.290 nan 0.000 0.575 351 N N -1.483 116.867 118.700 -0.583 0.000 2.177 351 N HA 0.235 4.969 4.740 -0.011 0.000 0.218 351 N C 1.292 176.632 175.510 -0.284 0.000 1.182 351 N CA 0.801 53.560 53.050 -0.486 0.000 0.882 351 N CB 0.792 38.958 38.487 -0.535 0.000 1.052 351 N HN 1.582 nan 8.380 nan 0.000 0.519 352 G N 0.408 109.083 108.800 -0.209 0.000 2.179 352 G HA2 -0.255 3.699 3.960 -0.011 0.000 0.260 352 G HA3 -0.255 3.699 3.960 -0.011 0.000 0.260 352 G C -0.354 174.459 174.900 -0.145 0.000 0.977 352 G CA 0.560 45.571 45.100 -0.148 0.000 0.641 352 G HN 0.340 nan 8.290 nan 0.000 0.533 353 L N 1.028 122.146 121.223 -0.176 0.000 2.344 353 L HA 0.637 4.971 4.340 -0.011 0.000 0.272 353 L C 0.410 177.258 176.870 -0.037 0.000 1.035 353 L CA -0.794 53.940 54.840 -0.177 0.000 0.807 353 L CB 1.298 43.117 42.059 -0.401 0.000 1.237 353 L HN 0.379 nan 8.230 nan 0.000 0.442 354 D N -1.717 118.703 120.400 0.032 0.000 2.440 354 D HA 0.103 4.737 4.640 -0.011 0.000 0.258 354 D C 0.025 176.414 176.300 0.149 0.000 1.092 354 D CA -0.627 53.425 54.000 0.086 0.000 1.016 354 D CB 0.795 41.642 40.800 0.078 0.000 1.141 354 D HN 0.368 nan 8.370 nan 0.000 0.552 355 D N -0.461 120.029 120.400 0.150 0.000 2.378 355 D HA -0.009 4.624 4.640 -0.011 0.000 0.227 355 D C 1.155 177.543 176.300 0.147 0.000 1.012 355 D CA 0.466 54.571 54.000 0.174 0.000 0.905 355 D CB 0.246 41.149 40.800 0.172 0.000 0.895 355 D HN 0.355 nan 8.370 nan 0.000 0.532 356 L N -0.535 120.779 121.223 0.152 0.000 2.607 356 L HA 0.019 4.352 4.340 -0.011 0.000 0.228 356 L C 1.862 178.839 176.870 0.179 0.000 1.123 356 L CA -0.105 54.813 54.840 0.129 0.000 0.890 356 L CB -0.028 42.093 42.059 0.104 0.000 1.103 356 L HN -0.024 nan 8.230 nan 0.000 0.468 357 Y N 1.580 121.943 120.300 0.104 0.000 2.314 357 Y HA 0.159 4.705 4.550 -0.006 0.000 0.293 357 Y C 1.358 177.377 175.900 0.199 0.000 1.129 357 Y CA 0.718 58.910 58.100 0.155 0.000 1.201 357 Y CB 0.139 38.650 38.460 0.086 0.000 0.999 357 Y HN 0.126 nan 8.280 nan 0.000 0.541 358 G N -0.872 108.076 108.800 0.246 0.000 2.719 358 G HA2 -0.191 3.762 3.960 -0.011 0.000 0.686 358 G HA3 -0.191 3.762 3.960 -0.011 0.000 0.686 358 G C 0.290 175.336 174.900 0.244 0.000 1.201 358 G CA -0.450 44.744 45.100 0.157 0.000 0.768 358 G HN 0.209 nan 8.290 nan 0.000 0.629 359 V N 0.817 120.866 119.914 0.225 0.000 2.407 359 V HA -0.034 4.079 4.120 -0.011 0.000 0.248 359 V C 1.674 177.919 176.094 0.251 0.000 1.055 359 V CA 1.994 64.460 62.300 0.277 0.000 1.049 359 V CB -0.317 31.719 31.823 0.355 0.000 0.662 359 V HN 0.860 nan 8.190 nan 0.000 0.455 360 V N 0.911 120.965 119.914 0.233 0.000 2.378 360 V HA 0.385 4.499 4.120 -0.011 0.000 0.288 360 V C -0.535 175.621 176.094 0.103 0.000 1.016 360 V CA -0.627 61.781 62.300 0.180 0.000 0.840 360 V CB 1.352 33.317 31.823 0.236 0.000 0.994 360 V HN 0.455 nan 8.190 nan 0.000 0.431 361 H N 6.461 125.509 119.070 -0.036 0.000 2.551 361 H HA 0.507 5.058 4.556 -0.009 0.000 0.321 361 H C -1.427 173.836 175.328 -0.108 0.000 1.028 361 H CA -0.675 55.271 56.048 -0.170 0.000 1.215 361 H CB 1.398 30.912 29.762 -0.414 0.000 1.414 361 H HN 0.399 nan 8.280 nan 0.000 0.480 362 I N 4.101 124.486 120.570 -0.308 0.000 2.406 362 I HA 0.359 4.522 4.170 -0.011 0.000 0.290 362 I C -0.021 175.965 176.117 -0.219 0.000 0.999 362 I CA -0.717 60.487 61.300 -0.161 0.000 1.124 362 I CB 1.167 39.112 38.000 -0.092 0.000 1.289 362 I HN 0.634 nan 8.210 nan 0.000 0.441 363 A N 4.680 127.457 122.820 -0.070 0.000 2.545 363 A HA 0.877 5.190 4.320 -0.011 0.000 0.300 363 A C 0.047 177.640 177.584 0.015 0.000 1.252 363 A CA -0.127 51.889 52.037 -0.036 0.000 0.753 363 A CB 1.032 20.057 19.000 0.041 0.000 1.144 363 A HN 1.038 nan 8.150 nan 0.000 0.457 364 G N 0.968 109.769 108.800 0.003 0.000 2.317 364 G HA2 0.484 4.437 3.960 -0.011 0.000 0.293 364 G HA3 0.484 4.437 3.960 -0.011 0.000 0.293 364 G C -2.232 172.677 174.900 0.016 0.000 1.287 364 G CA -0.705 44.408 45.100 0.023 0.000 0.850 364 G HN 0.450 nan 8.290 nan 0.000 0.515 365 D N 0.259 120.674 120.400 0.024 0.000 2.350 365 D HA 0.415 5.048 4.640 -0.011 0.000 0.238 365 D C 0.254 176.571 176.300 0.027 0.000 0.989 365 D CA -0.657 53.357 54.000 0.024 0.000 0.921 365 D CB 1.461 42.277 40.800 0.027 0.000 1.297 365 D HN 0.462 nan 8.370 nan 0.000 0.490 366 N N 0.938 119.654 118.700 0.027 0.000 2.696 366 N HA -0.160 4.573 4.740 -0.011 0.000 0.249 366 N C -0.664 174.863 175.510 0.028 0.000 1.090 366 N CA 0.615 53.680 53.050 0.026 0.000 0.716 366 N CB -0.795 37.706 38.487 0.024 0.000 1.020 366 N HN 0.457 nan 8.380 nan 0.000 0.548 367 N N 0.758 119.476 118.700 0.029 0.000 2.524 367 N HA 0.339 5.073 4.740 -0.011 0.000 0.283 367 N C 0.021 175.548 175.510 0.029 0.000 1.142 367 N CA -0.312 52.759 53.050 0.035 0.000 0.984 367 N CB 1.628 40.138 38.487 0.039 0.000 1.155 367 N HN 0.162 nan 8.380 nan 0.000 0.467 368 L N 2.559 123.802 121.223 0.033 0.000 2.318 368 L HA 0.488 4.821 4.340 -0.011 0.000 0.277 368 L C -1.369 175.521 176.870 0.034 0.000 1.008 368 L CA -0.468 54.390 54.840 0.029 0.000 0.846 368 L CB 0.547 42.622 42.059 0.027 0.000 1.220 368 L HN 0.344 nan 8.230 nan 0.000 0.423 369 I N 5.074 125.666 120.570 0.036 0.000 2.330 369 I HA 0.592 4.755 4.170 -0.011 0.000 0.286 369 I C 0.028 176.182 176.117 0.061 0.000 1.025 369 I CA 0.299 61.631 61.300 0.053 0.000 1.197 369 I CB 1.040 39.078 38.000 0.065 0.000 1.358 369 I HN 0.702 nan 8.210 nan 0.000 0.467 370 S N 2.253 117.988 115.700 0.058 0.000 2.638 370 S HA 0.597 5.060 4.470 -0.011 0.000 0.274 370 S C -0.251 174.383 174.600 0.056 0.000 1.157 370 S CA -0.883 57.352 58.200 0.058 0.000 0.826 370 S CB 1.567 64.791 63.200 0.039 0.000 1.139 370 S HN 0.605 nan 8.310 nan 0.000 0.474 371 D N 0.398 120.832 120.400 0.058 0.000 2.708 371 D HA -0.161 4.472 4.640 -0.011 0.000 0.236 371 D C -0.796 175.529 176.300 0.040 0.000 1.146 371 D CA 0.954 54.983 54.000 0.047 0.000 0.662 371 D CB -1.620 39.197 40.800 0.028 0.000 1.059 371 D HN 0.558 nan 8.370 nan 0.000 0.428 372 N N 0.226 118.969 118.700 0.071 0.000 2.370 372 N HA 0.509 5.243 4.740 -0.011 0.000 0.303 372 N C -0.544 174.979 175.510 0.022 0.000 1.103 372 N CA -0.605 52.441 53.050 -0.005 0.000 0.848 372 N CB 1.655 40.127 38.487 -0.026 0.000 1.235 372 N HN 0.217 nan 8.380 nan 0.000 0.496 373 L N 2.217 123.336 121.223 -0.174 0.000 2.298 373 L HA 0.490 4.823 4.340 -0.011 0.000 0.284 373 L C -1.319 175.305 176.870 -0.411 0.000 1.013 373 L CA -0.663 54.078 54.840 -0.164 0.000 0.824 373 L CB 0.307 42.251 42.059 -0.192 0.000 1.221 373 L HN 0.352 nan 8.230 nan 0.000 0.418 374 F N 4.192 123.984 119.950 -0.263 0.000 2.404 374 F HA 0.542 5.062 4.527 -0.012 0.000 0.354 374 F C 0.587 176.266 175.800 -0.201 0.000 1.122 374 F CA -0.495 57.371 58.000 -0.223 0.000 1.080 374 F CB 1.671 40.565 39.000 -0.177 0.000 1.131 374 F HN 0.467 nan 8.300 nan 0.000 0.471 375 A N 4.577 127.399 122.820 0.004 0.000 2.293 375 A HA 0.512 4.825 4.320 -0.011 0.000 0.312 375 A C -1.830 175.844 177.584 0.150 0.000 1.309 375 A CA -0.527 51.548 52.037 0.063 0.000 0.839 375 A CB -0.035 19.026 19.000 0.101 0.000 1.155 375 A HN 0.660 nan 8.150 nan 0.000 0.501 376 Y N 3.586 123.902 120.300 0.027 0.000 2.328 376 Y HA 0.515 5.057 4.550 -0.012 0.000 0.333 376 Y C -0.427 175.496 175.900 0.039 0.000 0.958 376 Y CA -0.887 57.240 58.100 0.045 0.000 1.167 376 Y CB 1.225 39.711 38.460 0.043 0.000 1.151 376 Y HN 0.631 nan 8.280 nan 0.000 0.470 377 N N 6.250 124.837 118.700 -0.188 0.000 2.617 377 N HA 0.421 5.155 4.740 -0.011 0.000 0.263 377 N C -2.321 173.043 175.510 -0.244 0.000 1.074 377 N CA -0.073 52.916 53.050 -0.102 0.000 0.841 377 N CB 1.303 39.774 38.487 -0.028 0.000 1.221 377 N HN 0.433 nan 8.380 nan 0.000 0.529 378 V N 4.206 123.999 119.914 -0.203 0.000 2.668 378 V HA 0.430 4.544 4.120 -0.011 0.000 0.304 378 V C -2.287 173.818 176.094 0.019 0.000 1.071 378 V CA -1.654 60.554 62.300 -0.154 0.000 0.894 378 V CB 2.333 33.976 31.823 -0.299 0.000 1.008 378 V HN 0.473 nan 8.190 nan 0.000 0.425 379 P HA 0.083 nan 4.420 nan 0.000 0.261 379 P C -2.021 175.314 177.300 0.059 0.000 1.183 379 P CA -0.547 62.572 63.100 0.030 0.000 0.761 379 P CB 0.315 32.021 31.700 0.010 0.000 0.785 380 P HA -0.273 nan 4.420 nan 0.000 0.218 380 P C 1.127 178.463 177.300 0.059 0.000 1.152 380 P CA 2.045 65.187 63.100 0.070 0.000 0.857 380 P CB -0.231 31.501 31.700 0.053 0.000 0.787 381 A N -1.369 121.477 122.820 0.044 0.000 2.121 381 A HA -0.128 4.185 4.320 -0.011 0.000 0.218 381 A C 1.681 179.289 177.584 0.040 0.000 1.154 381 A CA 1.525 53.584 52.037 0.036 0.000 0.679 381 A CB -1.203 17.812 19.000 0.025 0.000 0.795 381 A HN 0.215 nan 8.150 nan 0.000 0.458 382 N N -0.816 117.912 118.700 0.047 0.000 2.280 382 N HA 0.254 4.988 4.740 -0.011 0.000 0.192 382 N C -0.243 175.313 175.510 0.077 0.000 1.109 382 N CA -0.014 53.066 53.050 0.051 0.000 0.855 382 N CB 0.280 38.787 38.487 0.034 0.000 0.974 382 N HN 0.430 nan 8.380 nan 0.000 0.482 383 I N 1.267 121.891 120.570 0.090 0.000 2.396 383 I HA 0.240 4.403 4.170 -0.011 0.000 0.289 383 I C 0.040 176.210 176.117 0.088 0.000 1.056 383 I CA -0.619 60.750 61.300 0.115 0.000 1.365 383 I CB 0.821 38.900 38.000 0.132 0.000 1.407 383 I HN 0.004 nan 8.210 nan 0.000 0.509 384 A N 8.948 131.825 122.820 0.095 0.000 2.271 384 A HA 0.703 5.017 4.320 -0.011 0.000 0.317 384 A C -2.602 175.027 177.584 0.075 0.000 1.245 384 A CA -1.587 50.495 52.037 0.074 0.000 0.857 384 A CB 0.552 19.594 19.000 0.069 0.000 1.175 384 A HN 0.362 nan 8.150 nan 0.000 0.512 385 P HA 0.374 nan 4.420 nan 0.000 0.282 385 P C -0.046 177.280 177.300 0.044 0.000 1.249 385 P CA -0.084 63.043 63.100 0.046 0.000 0.806 385 P CB 1.297 33.021 31.700 0.039 0.000 0.984 386 A N 2.653 125.495 122.820 0.037 0.000 2.587 386 A HA 0.348 4.661 4.320 -0.011 0.000 0.235 386 A C 1.580 179.183 177.584 0.031 0.000 1.044 386 A CA 1.215 53.272 52.037 0.034 0.000 0.754 386 A CB -1.534 17.482 19.000 0.027 0.000 0.968 386 A HN 0.869 nan 8.150 nan 0.000 0.509 387 G N 0.928 109.747 108.800 0.032 0.000 2.284 387 G HA2 0.099 4.053 3.960 -0.011 0.000 0.247 387 G HA3 0.099 4.053 3.960 -0.011 0.000 0.247 387 G C 0.734 175.651 174.900 0.028 0.000 1.012 387 G CA 0.702 45.818 45.100 0.027 0.000 0.618 387 G HN 2.310 nan 8.290 nan 0.000 0.521 388 A N 0.267 123.108 122.820 0.034 0.000 2.386 388 A HA 0.643 4.956 4.320 -0.011 0.000 0.248 388 A C 0.480 178.079 177.584 0.026 0.000 1.082 388 A CA 0.302 52.358 52.037 0.032 0.000 0.789 388 A CB 0.312 19.336 19.000 0.040 0.000 1.025 388 A HN 0.490 nan 8.150 nan 0.000 0.490 389 Q N 1.205 121.011 119.800 0.009 0.000 2.274 389 Q HA 0.280 4.613 4.340 -0.011 0.000 0.256 389 Q C -2.330 173.646 176.000 -0.040 0.000 0.927 389 Q CA -1.628 54.164 55.803 -0.018 0.000 0.939 389 Q CB 0.826 29.547 28.738 -0.028 0.000 1.201 389 Q HN 0.441 nan 8.270 nan 0.000 0.426 390 P HA -0.022 nan 4.420 nan 0.000 0.266 390 P C -0.949 176.241 177.300 -0.182 0.000 1.195 390 P CA 0.316 63.312 63.100 -0.174 0.000 0.768 390 P CB 0.649 32.046 31.700 -0.505 0.000 0.838 391 T N 3.986 118.478 114.554 -0.102 0.000 2.758 391 T HA 0.125 4.469 4.350 -0.011 0.000 0.285 391 T C 1.061 175.697 174.700 -0.106 0.000 0.981 391 T CA -0.400 61.648 62.100 -0.087 0.000 0.965 391 T CB 0.914 69.769 68.868 -0.022 0.000 0.927 391 T HN 0.297 nan 8.240 nan 0.000 0.448 392 Q N 2.282 121.966 119.800 -0.193 0.000 2.008 392 Q HA 0.204 4.537 4.340 -0.011 0.000 0.196 392 Q C 0.547 176.416 176.000 -0.217 0.000 0.973 392 Q CA 1.194 56.837 55.803 -0.266 0.000 0.826 392 Q CB 0.177 28.548 28.738 -0.612 0.000 0.894 392 Q HN 0.650 nan 8.270 nan 0.000 0.439 393 I N 1.575 121.988 120.570 -0.261 0.000 2.382 393 I HA 0.218 4.381 4.170 -0.011 0.000 0.286 393 I C -0.993 175.053 176.117 -0.119 0.000 1.002 393 I CA -0.906 60.297 61.300 -0.161 0.000 1.135 393 I CB 1.785 39.665 38.000 -0.200 0.000 1.288 393 I HN -0.009 nan 8.210 nan 0.000 0.448 394 L N 8.412 129.568 121.223 -0.111 0.000 2.298 394 L HA 0.519 4.853 4.340 -0.011 0.000 0.284 394 L C -0.675 176.055 176.870 -0.233 0.000 1.013 394 L CA -0.231 54.517 54.840 -0.154 0.000 0.824 394 L CB 1.085 43.047 42.059 -0.162 0.000 1.221 394 L HN 0.359 nan 8.230 nan 0.000 0.418 395 I N 6.361 126.827 120.570 -0.175 0.000 2.268 395 I HA 0.228 4.391 4.170 -0.011 0.000 0.290 395 I C 1.474 177.481 176.117 -0.183 0.000 1.125 395 I CA -0.032 61.167 61.300 -0.169 0.000 1.236 395 I CB 0.132 38.072 38.000 -0.099 0.000 1.469 395 I HN 0.847 nan 8.210 nan 0.000 0.512 396 A N 4.699 127.328 122.820 -0.317 0.000 1.940 396 A HA 0.194 4.508 4.320 -0.011 0.000 0.219 396 A C 1.205 178.714 177.584 -0.125 0.000 1.176 396 A CA 1.532 53.408 52.037 -0.268 0.000 0.631 396 A CB -0.184 18.543 19.000 -0.455 0.000 0.814 396 A HN 0.721 nan 8.150 nan 0.000 0.446 397 G N -4.639 104.096 108.800 -0.108 0.000 2.506 397 G HA2 0.625 4.579 3.960 -0.011 0.000 0.292 397 G HA3 0.625 4.579 3.960 -0.011 0.000 0.292 397 G C -0.246 174.627 174.900 -0.045 0.000 1.425 397 G CA 0.104 45.170 45.100 -0.056 0.000 0.788 397 G HN 1.899 nan 8.290 nan 0.000 0.490 398 G N -0.781 108.003 108.800 -0.026 0.000 2.459 398 G HA2 0.459 4.412 3.960 -0.011 0.000 0.685 398 G HA3 0.459 4.412 3.960 -0.011 0.000 0.685 398 G C -1.482 173.414 174.900 -0.007 0.000 1.303 398 G CA 0.156 45.249 45.100 -0.012 0.000 0.907 398 G HN 1.173 nan 8.290 nan 0.000 0.632 399 D N -0.476 119.934 120.400 0.016 0.000 2.350 399 D HA 0.763 5.396 4.640 -0.011 0.000 0.245 399 D C 0.801 177.133 176.300 0.054 0.000 1.036 399 D CA 1.058 55.084 54.000 0.044 0.000 0.848 399 D CB 1.431 42.277 40.800 0.077 0.000 1.307 399 D HN 2.160 nan 8.370 nan 0.000 0.469 400 A N 2.639 125.507 122.820 0.081 0.000 2.861 400 A HA -0.239 4.074 4.320 -0.011 0.000 0.261 400 A C 0.105 177.711 177.584 0.037 0.000 1.351 400 A CA 0.472 52.551 52.037 0.069 0.000 0.904 400 A CB -2.437 16.597 19.000 0.056 0.000 1.076 400 A HN 0.652 nan 8.150 nan 0.000 0.729 401 N N -0.423 118.290 118.700 0.022 0.000 2.492 401 N HA 0.364 5.097 4.740 -0.011 0.000 0.260 401 N C -0.220 175.295 175.510 0.009 0.000 1.215 401 N CA 0.675 53.731 53.050 0.010 0.000 0.923 401 N CB 1.143 39.627 38.487 -0.005 0.000 1.092 401 N HN 0.304 nan 8.380 nan 0.000 0.448 402 V N 2.166 122.086 119.914 0.011 0.000 2.487 402 V HA 0.322 4.436 4.120 -0.011 0.000 0.298 402 V C -0.027 176.072 176.094 0.009 0.000 1.028 402 V CA -0.761 61.545 62.300 0.010 0.000 0.860 402 V CB 1.968 33.799 31.823 0.014 0.000 0.991 402 V HN 0.290 nan 8.190 nan 0.000 0.427 403 V N 4.233 124.149 119.914 0.003 0.000 2.349 403 V HA 0.853 4.967 4.120 -0.011 0.000 0.284 403 V C 0.158 176.257 176.094 0.009 0.000 1.014 403 V CA -0.274 62.029 62.300 0.005 0.000 0.826 403 V CB 1.353 33.166 31.823 -0.016 0.000 1.009 403 V HN 1.014 nan 8.190 nan 0.000 0.431 404 A N 3.917 126.750 122.820 0.022 0.000 2.435 404 A HA 0.843 5.157 4.320 -0.011 0.000 0.304 404 A C -0.409 177.198 177.584 0.039 0.000 1.064 404 A CA -1.012 51.039 52.037 0.024 0.000 0.727 404 A CB 1.373 20.385 19.000 0.019 0.000 1.284 404 A HN 1.401 nan 8.150 nan 0.000 0.415 405 L N 1.355 122.602 121.223 0.039 0.000 3.844 405 L HA -0.179 4.154 4.340 -0.011 0.000 0.580 405 L C -1.088 175.831 176.870 0.082 0.000 1.156 405 L CA 0.633 55.504 54.840 0.051 0.000 0.848 405 L CB -1.475 40.606 42.059 0.036 0.000 1.283 405 L HN 0.710 nan 8.230 nan 0.000 0.803 406 N N 2.317 121.076 118.700 0.099 0.000 2.491 406 N HA 0.228 4.961 4.740 -0.011 0.000 0.274 406 N C -0.744 174.859 175.510 0.155 0.000 1.023 406 N CA -0.541 52.600 53.050 0.152 0.000 0.902 406 N CB 1.125 39.677 38.487 0.107 0.000 1.267 406 N HN 0.536 nan 8.380 nan 0.000 0.503 407 H N 2.259 121.374 119.070 0.076 0.000 2.620 407 H HA 0.317 4.867 4.556 -0.010 0.000 0.313 407 H C -0.844 174.485 175.328 0.001 0.000 1.075 407 H CA -0.380 55.684 56.048 0.026 0.000 1.397 407 H CB 1.015 30.794 29.762 0.028 0.000 1.446 407 H HN 0.101 nan 8.280 nan 0.000 0.493 408 V N 6.301 125.950 119.914 -0.441 0.000 2.555 408 V HA 0.254 4.367 4.120 -0.011 0.000 0.302 408 V C -0.402 175.364 176.094 -0.547 0.000 1.038 408 V CA -0.740 61.228 62.300 -0.554 0.000 0.887 408 V CB 1.770 32.950 31.823 -1.071 0.000 0.991 408 V HN 0.524 nan 8.190 nan 0.000 0.434 409 V N 3.768 123.485 119.914 -0.329 0.000 2.525 409 V HA 0.773 4.887 4.120 -0.011 0.000 0.299 409 V C -0.268 175.810 176.094 -0.027 0.000 1.034 409 V CA -0.303 61.888 62.300 -0.181 0.000 0.863 409 V CB 1.770 33.510 31.823 -0.140 0.000 0.999 409 V HN 1.030 nan 8.190 nan 0.000 0.423 410 S N 1.306 117.018 115.700 0.019 0.000 2.556 410 S HA 0.428 4.891 4.470 -0.011 0.000 0.271 410 S C 0.262 174.927 174.600 0.108 0.000 1.135 410 S CA -0.403 57.867 58.200 0.115 0.000 0.858 410 S CB 2.072 65.321 63.200 0.083 0.000 1.114 410 S HN 0.757 nan 8.310 nan 0.000 0.468 411 D N 0.838 121.328 120.400 0.151 0.000 2.348 411 D HA -0.023 4.611 4.640 -0.011 0.000 0.216 411 D C 1.055 177.413 176.300 0.097 0.000 0.970 411 D CA 0.969 55.034 54.000 0.108 0.000 0.889 411 D CB -0.458 40.404 40.800 0.104 0.000 0.912 411 D HN 0.662 nan 8.370 nan 0.000 0.524 412 V N -3.665 116.315 119.914 0.109 0.000 3.141 412 V HA 0.812 4.926 4.120 -0.011 0.000 0.312 412 V C -0.153 175.962 176.094 0.034 0.000 1.157 412 V CA -1.278 61.065 62.300 0.072 0.000 1.041 412 V CB 1.225 33.102 31.823 0.091 0.000 1.071 412 V HN 0.116 nan 8.190 nan 0.000 0.441 413 A N 1.322 124.153 122.820 0.018 0.000 2.520 413 A HA 0.631 4.944 4.320 -0.011 0.000 0.245 413 A C 0.353 177.921 177.584 -0.027 0.000 1.072 413 A CA 0.798 52.835 52.037 -0.001 0.000 0.761 413 A CB -0.110 18.886 19.000 -0.007 0.000 1.004 413 A HN 1.743 nan 8.150 nan 0.000 0.499 414 S N 1.257 116.941 115.700 -0.027 0.000 2.564 414 S HA 0.477 4.941 4.470 -0.011 0.000 0.274 414 S C -1.301 173.291 174.600 -0.013 0.000 1.124 414 S CA -0.680 57.483 58.200 -0.062 0.000 0.869 414 S CB 1.338 64.453 63.200 -0.142 0.000 1.105 414 S HN 0.652 nan 8.310 nan 0.000 0.472 415 Q N 2.789 122.558 119.800 -0.053 0.000 2.377 415 Q HA 0.292 4.626 4.340 -0.011 0.000 0.249 415 Q C 0.914 176.903 176.000 -0.018 0.000 1.005 415 Q CA 0.009 55.774 55.803 -0.064 0.000 0.912 415 Q CB 0.363 29.052 28.738 -0.081 0.000 1.223 415 Q HN 0.859 nan 8.270 nan 0.000 0.459 416 H N 0.183 119.136 119.070 -0.195 0.000 2.352 416 H HA -0.030 4.519 4.556 -0.011 0.000 0.299 416 H C 0.211 175.379 175.328 -0.267 0.000 1.097 416 H CA 0.721 56.616 56.048 -0.255 0.000 1.311 416 H CB 0.733 30.367 29.762 -0.213 0.000 1.377 416 H HN 0.176 nan 8.280 nan 0.000 0.504 417 V N 1.165 121.040 119.914 -0.065 0.000 2.733 417 V HA 0.278 4.392 4.120 -0.011 0.000 0.306 417 V C -0.671 175.354 176.094 -0.114 0.000 1.084 417 V CA -0.783 61.452 62.300 -0.108 0.000 0.905 417 V CB 2.729 34.495 31.823 -0.096 0.000 1.010 417 V HN -0.112 nan 8.190 nan 0.000 0.424 418 V N 5.361 125.212 119.914 -0.106 0.000 2.577 418 V HA 0.507 4.621 4.120 -0.011 0.000 0.303 418 V C -0.979 175.070 176.094 -0.074 0.000 1.042 418 V CA -0.549 61.691 62.300 -0.100 0.000 0.872 418 V CB 1.968 33.767 31.823 -0.040 0.000 0.998 418 V HN 0.572 nan 8.190 nan 0.000 0.423 419 L N 3.791 124.965 121.223 -0.082 0.000 2.294 419 L HA 0.485 4.818 4.340 -0.011 0.000 0.283 419 L C 0.035 176.956 176.870 0.085 0.000 1.015 419 L CA -0.204 54.615 54.840 -0.036 0.000 0.831 419 L CB 0.946 42.967 42.059 -0.062 0.000 1.217 419 L HN 0.724 nan 8.230 nan 0.000 0.420 420 D N 2.446 122.904 120.400 0.096 0.000 2.368 420 D HA 0.187 4.820 4.640 -0.011 0.000 0.240 420 D C 1.202 177.568 176.300 0.111 0.000 1.169 420 D CA 0.245 54.337 54.000 0.153 0.000 0.906 420 D CB 1.402 42.215 40.800 0.021 0.000 1.187 420 D HN 0.628 nan 8.370 nan 0.000 0.435 421 A N 1.940 124.804 122.820 0.074 0.000 2.234 421 A HA -0.112 4.201 4.320 -0.011 0.000 0.216 421 A C 2.053 179.633 177.584 -0.007 0.000 1.167 421 A CA 1.431 53.490 52.037 0.036 0.000 0.698 421 A CB -0.366 18.611 19.000 -0.038 0.000 0.779 421 A HN 0.465 nan 8.150 nan 0.000 0.475 422 S N -0.518 115.172 115.700 -0.018 0.000 2.439 422 S HA -0.006 4.458 4.470 -0.011 0.000 0.224 422 S C 1.317 175.893 174.600 -0.040 0.000 1.029 422 S CA 0.683 58.865 58.200 -0.029 0.000 0.946 422 S CB -0.394 62.789 63.200 -0.027 0.000 0.797 422 S HN 0.842 nan 8.310 nan 0.000 0.504 423 T N 2.495 117.026 114.554 -0.039 0.000 2.906 423 T HA 0.323 4.666 4.350 -0.011 0.000 0.320 423 T C 0.009 174.646 174.700 -0.105 0.000 1.088 423 T CA -0.147 61.918 62.100 -0.058 0.000 1.120 423 T CB 0.595 69.434 68.868 -0.049 0.000 1.000 423 T HN 0.303 nan 8.240 nan 0.000 0.550 424 T N -1.067 113.402 114.554 -0.141 0.000 2.916 424 T HA 0.413 4.756 4.350 -0.011 0.000 0.305 424 T C -0.321 174.221 174.700 -0.263 0.000 1.119 424 T CA -0.987 60.910 62.100 -0.340 0.000 1.008 424 T CB 0.967 69.568 68.868 -0.445 0.000 1.129 424 T HN 0.904 nan 8.240 nan 0.000 0.480 425 H N -0.666 118.400 119.070 -0.007 0.000 2.690 425 H HA -0.136 4.413 4.556 -0.011 0.000 0.309 425 H C 0.194 175.515 175.328 -0.011 0.000 1.138 425 H CA 0.802 56.845 56.048 -0.009 0.000 1.142 425 H CB -2.335 27.423 29.762 -0.006 0.000 1.410 425 H HN 0.724 nan 8.280 nan 0.000 0.409 426 S N 1.075 116.792 115.700 0.029 0.000 2.603 426 S HA 0.408 4.871 4.470 -0.011 0.000 0.268 426 S C 0.921 175.529 174.600 0.014 0.000 1.317 426 S CA -0.662 57.545 58.200 0.012 0.000 1.012 426 S CB 1.761 64.949 63.200 -0.021 0.000 0.926 426 S HN 0.190 nan 8.310 nan 0.000 0.539 427 K N 1.687 122.091 120.400 0.006 0.000 2.463 427 K HA 0.484 4.797 4.320 -0.011 0.000 0.255 427 K C -1.596 175.000 176.600 -0.008 0.000 0.942 427 K CA -0.527 55.762 56.287 0.003 0.000 0.814 427 K CB 1.912 34.418 32.500 0.010 0.000 1.122 427 K HN 0.343 nan 8.250 nan 0.000 0.425 428 V N 4.971 124.876 119.914 -0.015 0.000 2.376 428 V HA 0.456 4.570 4.120 -0.011 0.000 0.287 428 V C -0.430 175.656 176.094 -0.014 0.000 1.015 428 V CA -0.833 61.455 62.300 -0.020 0.000 0.834 428 V CB 1.256 33.056 31.823 -0.037 0.000 1.001 428 V HN 0.534 nan 8.190 nan 0.000 0.428 429 L N 3.682 124.902 121.223 -0.005 0.000 2.362 429 L HA 0.638 4.971 4.340 -0.011 0.000 0.275 429 L C -0.090 176.785 176.870 0.008 0.000 0.998 429 L CA -0.908 53.932 54.840 -0.000 0.000 0.820 429 L CB 1.789 43.850 42.059 0.004 0.000 1.270 429 L HN 0.557 nan 8.230 nan 0.000 0.415 430 D N 1.478 121.883 120.400 0.009 0.000 2.692 430 D HA -0.174 4.459 4.640 -0.011 0.000 0.233 430 D C 0.355 176.680 176.300 0.041 0.000 1.172 430 D CA 1.023 55.035 54.000 0.021 0.000 0.636 430 D CB -0.797 40.014 40.800 0.019 0.000 1.028 430 D HN 0.607 nan 8.370 nan 0.000 0.419 431 S N -0.570 115.153 115.700 0.040 0.000 2.855 431 S HA 0.530 4.993 4.470 -0.011 0.000 0.249 431 S C 0.654 175.333 174.600 0.131 0.000 1.033 431 S CA 0.050 58.288 58.200 0.063 0.000 1.038 431 S CB 1.653 64.862 63.200 0.014 0.000 0.960 431 S HN 0.846 nan 8.310 nan 0.000 0.548 432 G N 1.332 110.189 108.800 0.095 0.000 2.326 432 G HA2 0.181 4.134 3.960 -0.011 0.000 0.413 432 G HA3 0.181 4.134 3.960 -0.011 0.000 0.413 432 G C -0.419 174.428 174.900 -0.087 0.000 1.444 432 G CA -0.483 44.620 45.100 0.006 0.000 1.002 432 G HN 0.268 nan 8.290 nan 0.000 0.649 433 T N -0.849 113.617 114.554 -0.146 0.000 2.766 433 T HA 0.591 4.934 4.350 -0.011 0.000 0.295 433 T C 1.983 176.605 174.700 -0.131 0.000 1.024 433 T CA 0.848 62.882 62.100 -0.109 0.000 1.018 433 T CB 1.353 70.162 68.868 -0.099 0.000 1.002 433 T HN 2.096 nan 8.240 nan 0.000 0.532 434 A N 0.994 123.756 122.820 -0.097 0.000 1.978 434 A HA -0.051 4.262 4.320 -0.011 0.000 0.220 434 A C 2.434 179.946 177.584 -0.119 0.000 1.170 434 A CA 1.806 53.785 52.037 -0.098 0.000 0.636 434 A CB -1.296 17.661 19.000 -0.073 0.000 0.810 434 A HN 1.116 nan 8.150 nan 0.000 0.448 435 S N -1.339 114.288 115.700 -0.123 0.000 2.593 435 S HA 0.076 4.540 4.470 -0.011 0.000 0.217 435 S C 1.172 175.668 174.600 -0.174 0.000 0.966 435 S CA 0.507 58.631 58.200 -0.126 0.000 0.914 435 S CB -0.016 63.126 63.200 -0.096 0.000 0.776 435 S HN 0.684 nan 8.310 nan 0.000 0.523 436 Q N 0.353 120.003 119.800 -0.250 0.000 2.247 436 Q HA 0.455 4.788 4.340 -0.011 0.000 0.211 436 Q C -0.521 175.297 176.000 -0.304 0.000 0.861 436 Q CA 0.105 55.673 55.803 -0.393 0.000 0.949 436 Q CB 0.595 28.835 28.738 -0.830 0.000 1.115 436 Q HN 0.581 nan 8.270 nan 0.000 0.507 437 I N 0.634 121.076 120.570 -0.213 0.000 2.466 437 I HA 0.298 4.461 4.170 -0.011 0.000 0.289 437 I C -0.592 175.413 176.117 -0.187 0.000 1.026 437 I CA -0.540 60.656 61.300 -0.173 0.000 1.078 437 I CB 2.343 40.258 38.000 -0.142 0.000 1.249 437 I HN -0.204 nan 8.210 nan 0.000 0.429 438 T N 3.752 118.173 114.554 -0.222 0.000 2.791 438 T HA 0.278 4.621 4.350 -0.011 0.000 0.288 438 T C -0.321 174.131 174.700 -0.413 0.000 0.999 438 T CA -0.468 61.425 62.100 -0.345 0.000 0.952 438 T CB 1.318 69.935 68.868 -0.418 0.000 0.938 438 T HN 0.520 nan 8.240 nan 0.000 0.444 439 S N 2.563 118.026 115.700 -0.395 0.000 2.530 439 S HA 0.416 4.879 4.470 -0.011 0.000 0.322 439 S C -0.424 173.982 174.600 -0.324 0.000 1.085 439 S CA -0.628 57.395 58.200 -0.294 0.000 1.096 439 S CB 0.273 63.378 63.200 -0.158 0.000 0.988 439 S HN 0.641 nan 8.310 nan 0.000 0.466 440 Y N 2.736 123.006 120.300 -0.050 0.000 2.493 440 Y HA 0.386 4.930 4.550 -0.011 0.000 0.275 440 Y C 1.319 177.189 175.900 -0.049 0.000 1.183 440 Y CA -0.212 57.861 58.100 -0.045 0.000 1.258 440 Y CB 0.195 38.629 38.460 -0.044 0.000 1.108 440 Y HN 0.545 nan 8.280 nan 0.000 0.521 441 S N -0.791 114.937 115.700 0.046 0.000 2.726 441 S HA 0.485 4.948 4.470 -0.011 0.000 0.308 441 S C 0.949 175.538 174.600 -0.018 0.000 1.115 441 S CA -0.008 58.193 58.200 0.002 0.000 0.965 441 S CB 1.105 64.282 63.200 -0.039 0.000 1.145 441 S HN 0.150 nan 8.310 nan 0.000 0.532 442 S N -0.189 115.494 115.700 -0.028 0.000 2.666 442 S HA 0.188 4.651 4.470 -0.011 0.000 0.239 442 S C -0.004 174.585 174.600 -0.020 0.000 1.031 442 S CA 0.229 58.417 58.200 -0.021 0.000 1.015 442 S CB -0.309 62.885 63.200 -0.010 0.000 0.981 442 S HN 0.734 nan 8.310 nan 0.000 0.547 443 D N 1.149 121.526 120.400 -0.038 0.000 2.368 443 D HA 0.175 4.809 4.640 -0.011 0.000 0.218 443 D C -0.004 176.299 176.300 0.005 0.000 1.112 443 D CA -0.096 53.901 54.000 -0.004 0.000 0.834 443 D CB -0.141 40.650 40.800 -0.015 0.000 0.953 443 D HN 0.125 nan 8.370 nan 0.000 0.505 444 T N 0.970 115.509 114.554 -0.024 0.000 2.901 444 T HA 0.488 4.832 4.350 -0.011 0.000 0.301 444 T C 0.147 174.841 174.700 -0.010 0.000 1.012 444 T CA -0.392 61.695 62.100 -0.021 0.000 1.135 444 T CB 1.107 69.948 68.868 -0.045 0.000 0.936 444 T HN 0.281 nan 8.240 nan 0.000 0.539 445 A N 4.323 127.142 122.820 -0.001 0.000 2.271 445 A HA 0.722 5.036 4.320 -0.011 0.000 0.317 445 A C -0.320 177.256 177.584 -0.014 0.000 1.245 445 A CA -0.672 51.363 52.037 -0.003 0.000 0.857 445 A CB 0.216 19.221 19.000 0.009 0.000 1.175 445 A HN 0.849 nan 8.150 nan 0.000 0.512 446 I N 1.834 122.391 120.570 -0.022 0.000 2.509 446 I HA 0.503 4.667 4.170 -0.011 0.000 0.293 446 I C 0.130 176.233 176.117 -0.024 0.000 1.020 446 I CA -0.557 60.725 61.300 -0.029 0.000 1.088 446 I CB 2.199 40.172 38.000 -0.045 0.000 1.267 446 I HN 0.750 nan 8.210 nan 0.000 0.430 447 R N 7.080 127.567 120.500 -0.021 0.000 2.388 447 R HA 0.483 4.816 4.340 -0.011 0.000 0.314 447 R C -2.727 173.562 176.300 -0.019 0.000 0.959 447 R CA -1.568 54.522 56.100 -0.017 0.000 0.851 447 R CB 1.645 31.939 30.300 -0.010 0.000 1.168 447 R HN 0.213 nan 8.270 nan 0.000 0.472 448 P HA -0.026 nan 4.420 nan 0.000 0.265 448 P C -0.767 176.526 177.300 -0.012 0.000 1.187 448 P CA 0.288 63.373 63.100 -0.025 0.000 0.766 448 P CB 0.691 32.374 31.700 -0.028 0.000 0.820 449 T N 5.269 119.819 114.554 -0.006 0.000 2.779 449 T HA 0.197 4.540 4.350 -0.011 0.000 0.296 449 T C -1.776 172.925 174.700 0.001 0.000 0.938 449 T CA -0.767 61.338 62.100 0.009 0.000 1.119 449 T CB -0.319 68.569 68.868 0.034 0.000 0.891 449 T HN 0.337 nan 8.240 nan 0.000 0.526 450 P HA 0.000 nan 4.420 nan 0.000 0.216 450 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 450 P CB 0.000 31.698 31.700 -0.003 0.000 0.726