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 2vr9_1_B DATA FIRST_RESID 52 DATA SEQUENCE QYQSPRIIEH PTDLVVKKNE PATLNcKVEG KPEPTIEWFK DGEPVSTNEK DATA SEQUENCE KSHRVQFKDG ALFFYRTMQG KKEQDGGEYW cVAKNRVGQA VSRHASLQIA DATA SEQUENCE VLRDDFRVEP KDTRVAKGET ALLEcGPPKG IPEPTLIWIK DGVPLDDLKA DATA SEQUENCE XXXXXSSRVR IVDGGNLLIS NVEPIDEGNY KcIAQNLVGT RESSYAKLIV DATA SEQUENCE QV 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 52 Q C 0.000 176.201 176.000 0.335 0.000 1.003 52 Q CA 0.000 55.909 55.803 0.177 0.000 1.022 52 Q CB 0.000 28.808 28.738 0.117 0.000 1.108 53 Y N 1.135 121.437 120.300 0.004 0.000 2.301 53 Y HA 0.641 5.191 4.550 0.000 0.000 0.325 53 Y C 0.480 176.382 175.900 0.004 0.000 1.203 53 Y CA -0.208 57.894 58.100 0.004 0.000 1.255 53 Y CB 1.219 39.681 38.460 0.004 0.000 1.232 53 Y HN 0.377 nan 8.280 nan 0.000 0.501 54 Q N 1.540 121.408 119.800 0.115 0.000 2.345 54 Q HA 0.502 4.843 4.340 0.000 0.000 0.268 54 Q C -0.724 175.303 176.000 0.045 0.000 1.054 54 Q CA -1.014 54.827 55.803 0.063 0.000 0.835 54 Q CB 2.127 30.883 28.738 0.029 0.000 1.339 54 Q HN 0.682 nan 8.270 nan 0.000 0.447 55 S N 1.213 116.936 115.700 0.039 0.000 2.601 55 S HA 0.641 5.111 4.470 0.000 0.000 0.271 55 S C -2.291 172.316 174.600 0.012 0.000 1.305 55 S CA -1.209 57.008 58.200 0.029 0.000 1.022 55 S CB 0.644 63.861 63.200 0.029 0.000 0.940 55 S HN 0.626 nan 8.310 nan 0.000 0.525 56 P HA 0.308 nan 4.420 nan 0.000 0.267 56 P C -0.893 176.403 177.300 -0.006 0.000 1.200 56 P CA 0.167 63.264 63.100 -0.005 0.000 0.772 56 P CB 0.310 32.006 31.700 -0.006 0.000 0.855 57 R N 2.058 122.550 120.500 -0.015 0.000 2.574 57 R HA 0.528 4.868 4.340 0.000 0.000 0.288 57 R C -0.804 175.470 176.300 -0.043 0.000 1.004 57 R CA -0.695 55.396 56.100 -0.016 0.000 0.895 57 R CB 0.132 30.430 30.300 -0.004 0.000 1.191 57 R HN 0.389 nan 8.270 nan 0.000 0.444 58 I N 2.721 123.248 120.570 -0.073 0.000 2.352 58 I HA 0.306 4.476 4.170 0.000 0.000 0.290 58 I C 1.424 177.454 176.117 -0.146 0.000 1.036 58 I CA -0.232 60.963 61.300 -0.175 0.000 1.336 58 I CB 1.647 39.416 38.000 -0.386 0.000 1.407 58 I HN 0.820 nan 8.210 nan 0.000 0.497 59 I N 4.107 124.615 120.570 -0.103 0.000 3.645 59 I HA 0.205 4.376 4.170 0.000 0.000 0.300 59 I C 0.424 176.530 176.117 -0.019 0.000 1.260 59 I CA 0.482 61.760 61.300 -0.037 0.000 1.365 59 I CB 0.285 38.279 38.000 -0.011 0.000 1.077 59 I HN 0.612 nan 8.210 nan 0.000 0.439 60 E N 0.561 120.719 120.200 -0.070 0.000 2.313 60 E HA 0.196 4.546 4.350 0.000 0.000 0.280 60 E C -1.064 175.515 176.600 -0.035 0.000 0.898 60 E CA -0.575 55.829 56.400 0.007 0.000 0.803 60 E CB 0.845 30.572 29.700 0.046 0.000 1.286 60 E HN 0.242 nan 8.360 nan 0.000 0.401 61 H N 3.568 122.684 119.070 0.078 0.000 2.562 61 H HA 0.269 4.826 4.556 0.000 0.000 0.352 61 H C -1.978 173.435 175.328 0.142 0.000 1.125 61 H CA -1.443 54.666 56.048 0.102 0.000 1.379 61 H CB 1.166 30.978 29.762 0.084 0.000 1.464 61 H HN 0.341 nan 8.280 nan 0.000 0.563 62 P HA 0.019 nan 4.420 nan 0.000 0.275 62 P C -0.211 177.241 177.300 0.253 0.000 1.227 62 P CA -0.318 62.969 63.100 0.311 0.000 0.781 62 P CB 0.898 32.881 31.700 0.472 0.000 0.906 63 T N -1.028 113.635 114.554 0.181 0.000 2.918 63 T HA 0.280 4.631 4.350 0.000 0.000 0.286 63 T C 0.004 174.772 174.700 0.114 0.000 1.026 63 T CA -0.901 61.281 62.100 0.136 0.000 1.031 63 T CB 0.687 69.614 68.868 0.099 0.000 1.046 63 T HN 0.220 nan 8.240 nan 0.000 0.479 64 D N 1.011 121.471 120.400 0.099 0.000 2.548 64 D HA 0.267 4.907 4.640 0.000 0.000 0.231 64 D C -0.377 175.949 176.300 0.044 0.000 1.142 64 D CA 0.336 54.383 54.000 0.078 0.000 0.866 64 D CB 0.633 41.470 40.800 0.062 0.000 1.190 64 D HN 0.506 nan 8.370 nan 0.000 0.469 65 L N 1.902 123.137 121.223 0.020 0.000 2.482 65 L HA 0.347 4.687 4.340 0.000 0.000 0.263 65 L C -1.439 175.406 176.870 -0.043 0.000 0.957 65 L CA -0.652 54.178 54.840 -0.017 0.000 0.836 65 L CB 2.252 44.286 42.059 -0.042 0.000 1.324 65 L HN 0.121 nan 8.230 nan 0.000 0.406 66 V N 4.875 124.762 119.914 -0.044 0.000 2.513 66 V HA 0.806 4.926 4.120 0.000 0.000 0.299 66 V C -0.643 175.408 176.094 -0.072 0.000 1.035 66 V CA -0.575 61.692 62.300 -0.056 0.000 0.889 66 V CB 1.872 33.671 31.823 -0.039 0.000 0.988 66 V HN 0.566 nan 8.190 nan 0.000 0.440 67 V N 3.452 123.310 119.914 -0.095 0.000 2.925 67 V HA 0.451 4.571 4.120 0.000 0.000 0.311 67 V C -0.192 175.847 176.094 -0.091 0.000 1.104 67 V CA -1.217 61.022 62.300 -0.101 0.000 0.954 67 V CB 2.196 33.929 31.823 -0.150 0.000 1.022 67 V HN 0.837 nan 8.190 nan 0.000 0.427 68 K N 2.897 123.253 120.400 -0.073 0.000 2.339 68 K HA 0.223 4.543 4.320 0.000 0.000 0.286 68 K C 0.272 176.827 176.600 -0.075 0.000 1.050 68 K CA -0.352 55.897 56.287 -0.063 0.000 0.956 68 K CB 0.529 33.002 32.500 -0.045 0.000 0.990 68 K HN 0.700 nan 8.250 nan 0.000 0.475 69 K N 3.618 123.973 120.400 -0.075 0.000 2.600 69 K HA -0.259 4.062 4.320 0.000 0.000 0.280 69 K C -0.029 176.527 176.600 -0.073 0.000 0.971 69 K CA 0.876 57.113 56.287 -0.083 0.000 1.053 69 K CB 0.160 32.618 32.500 -0.070 0.000 0.856 69 K HN 0.824 nan 8.250 nan 0.000 0.495 70 N N 0.544 119.191 118.700 -0.088 0.000 2.929 70 N HA -0.187 4.553 4.740 0.000 0.000 0.234 70 N C -0.793 174.689 175.510 -0.046 0.000 0.908 70 N CA 1.485 54.495 53.050 -0.067 0.000 0.993 70 N CB -0.546 37.917 38.487 -0.040 0.000 1.075 70 N HN 0.646 nan 8.380 nan 0.000 0.603 71 E N 1.010 121.174 120.200 -0.060 0.000 2.345 71 E HA 0.294 4.645 4.350 0.000 0.000 0.259 71 E C -1.944 174.612 176.600 -0.074 0.000 1.117 71 E CA -1.172 55.202 56.400 -0.043 0.000 0.913 71 E CB 0.468 30.141 29.700 -0.044 0.000 1.057 71 E HN 0.196 nan 8.360 nan 0.000 0.432 72 P HA 0.287 nan 4.420 nan 0.000 0.276 72 P C -1.281 175.911 177.300 -0.179 0.000 1.252 72 P CA -0.294 62.724 63.100 -0.136 0.000 0.802 72 P CB 0.980 32.668 31.700 -0.020 0.000 1.035 73 A N 0.532 123.174 122.820 -0.297 0.000 2.594 73 A HA 0.725 5.045 4.320 0.000 0.000 0.295 73 A C -1.058 176.430 177.584 -0.161 0.000 1.071 73 A CA -0.397 51.503 52.037 -0.228 0.000 0.685 73 A CB 1.220 19.992 19.000 -0.379 0.000 1.285 73 A HN 0.431 nan 8.150 nan 0.000 0.405 74 T N 1.798 116.313 114.554 -0.065 0.000 2.971 74 T HA 0.574 4.924 4.350 0.000 0.000 0.304 74 T C -1.079 173.590 174.700 -0.051 0.000 1.038 74 T CA -0.274 61.818 62.100 -0.014 0.000 1.007 74 T CB 0.870 69.796 68.868 0.096 0.000 1.055 74 T HN 0.515 nan 8.240 nan 0.000 0.451 75 L N 3.491 124.643 121.223 -0.119 0.000 2.325 75 L HA 0.520 4.860 4.340 0.000 0.000 0.281 75 L C 0.075 176.983 176.870 0.064 0.000 1.004 75 L CA -0.930 53.874 54.840 -0.059 0.000 0.823 75 L CB 1.474 43.397 42.059 -0.227 0.000 1.236 75 L HN 0.567 nan 8.230 nan 0.000 0.415 76 N N 1.441 120.258 118.700 0.194 0.000 2.493 76 N HA 0.465 5.205 4.740 0.000 0.000 0.275 76 N C -0.652 175.081 175.510 0.372 0.000 1.186 76 N CA -0.344 52.851 53.050 0.243 0.000 0.978 76 N CB 1.608 40.188 38.487 0.155 0.000 1.184 76 N HN 0.486 nan 8.380 nan 0.000 0.487 77 c N 1.601 120.367 118.600 0.275 0.000 3.319 77 c HA 0.185 4.755 4.570 0.000 0.000 0.258 77 c C -1.008 173.117 174.090 0.058 0.000 1.068 77 c CA -0.745 55.662 56.329 0.131 0.000 1.193 77 c CB -1.184 41.363 42.510 0.062 0.000 1.770 77 c HN 0.637 nan 8.230 nan 0.000 0.604 78 K N 2.796 123.216 120.400 0.033 0.000 2.316 78 K HA 0.515 4.835 4.320 0.000 0.000 0.289 78 K C -0.157 176.428 176.600 -0.025 0.000 1.070 78 K CA 0.017 56.316 56.287 0.020 0.000 0.928 78 K CB 1.168 33.685 32.500 0.028 0.000 1.039 78 K HN 0.457 nan 8.250 nan 0.000 0.480 79 V N 2.744 122.646 119.914 -0.019 0.000 2.769 79 V HA 0.332 4.452 4.120 0.000 0.000 0.312 79 V C -0.197 175.884 176.094 -0.021 0.000 1.058 79 V CA -0.764 61.514 62.300 -0.036 0.000 0.952 79 V CB 1.830 33.629 31.823 -0.039 0.000 1.019 79 V HN 0.737 nan 8.190 nan 0.000 0.445 80 E N 0.953 121.138 120.200 -0.025 0.000 2.293 80 E HA 0.723 5.073 4.350 0.000 0.000 0.270 80 E C -0.556 176.032 176.600 -0.019 0.000 0.879 80 E CA -0.388 56.002 56.400 -0.017 0.000 0.756 80 E CB 2.249 31.942 29.700 -0.012 0.000 1.208 80 E HN 1.002 nan 8.360 nan 0.000 0.428 81 G N 2.686 111.472 108.800 -0.023 0.000 2.402 81 G HA2 0.229 4.189 3.960 0.000 0.000 0.301 81 G HA3 0.229 4.189 3.960 0.000 0.000 0.301 81 G C -1.879 172.988 174.900 -0.054 0.000 1.615 81 G CA -0.924 44.157 45.100 -0.031 0.000 0.889 81 G HN 0.450 nan 8.290 nan 0.000 0.647 82 K N 1.531 121.885 120.400 -0.077 0.000 2.579 82 K HA 0.629 4.949 4.320 0.000 0.000 0.250 82 K C -2.980 173.453 176.600 -0.278 0.000 0.952 82 K CA -1.783 54.416 56.287 -0.147 0.000 0.857 82 K CB 2.932 35.359 32.500 -0.121 0.000 1.123 82 K HN 0.245 nan 8.250 nan 0.000 0.433 83 P HA -0.108 nan 4.420 nan 0.000 0.270 83 P C -0.466 176.763 177.300 -0.118 0.000 1.221 83 P CA -0.078 62.887 63.100 -0.224 0.000 0.788 83 P CB 0.431 32.010 31.700 -0.203 0.000 0.904 84 E N 2.195 122.345 120.200 -0.083 0.000 2.415 84 E HA 0.068 4.418 4.350 0.000 0.000 0.260 84 E C -2.008 174.570 176.600 -0.037 0.000 1.016 84 E CA -1.238 55.132 56.400 -0.049 0.000 0.924 84 E CB -0.548 29.132 29.700 -0.034 0.000 0.961 84 E HN 0.260 nan 8.360 nan 0.000 0.459 85 P HA 0.070 nan 4.420 nan 0.000 0.272 85 P C -0.685 176.609 177.300 -0.009 0.000 1.223 85 P CA -0.183 62.906 63.100 -0.019 0.000 0.784 85 P CB 0.529 32.217 31.700 -0.019 0.000 0.923 86 T N 0.011 114.563 114.554 -0.003 0.000 2.837 86 T HA 0.628 4.978 4.350 0.000 0.000 0.285 86 T C 0.162 174.862 174.700 -0.001 0.000 0.984 86 T CA -0.688 61.415 62.100 0.005 0.000 1.049 86 T CB 0.358 69.232 68.868 0.010 0.000 0.947 86 T HN 0.145 nan 8.240 nan 0.000 0.472 87 I N 2.048 122.617 120.570 -0.002 0.000 2.377 87 I HA 0.435 4.605 4.170 0.000 0.000 0.293 87 I C 0.348 176.440 176.117 -0.042 0.000 0.987 87 I CA -0.674 60.600 61.300 -0.043 0.000 1.185 87 I CB 1.600 39.570 38.000 -0.051 0.000 1.341 87 I HN 0.712 nan 8.210 nan 0.000 0.455 88 E N 5.056 125.204 120.200 -0.086 0.000 2.238 88 E HA 0.398 4.748 4.350 0.000 0.000 0.267 88 E C -1.872 174.615 176.600 -0.189 0.000 0.887 88 E CA -0.702 55.650 56.400 -0.081 0.000 0.769 88 E CB 1.795 31.482 29.700 -0.023 0.000 1.187 88 E HN 0.396 nan 8.360 nan 0.000 0.416 89 W N 2.944 124.123 121.300 -0.201 0.000 2.570 89 W HA 0.501 5.162 4.660 0.000 0.000 0.337 89 W C -0.826 175.376 176.519 -0.529 0.000 1.067 89 W CA -0.387 56.853 57.345 -0.174 0.000 1.229 89 W CB 1.054 30.453 29.460 -0.103 0.000 1.355 89 W HN 0.371 nan 8.180 nan 0.000 0.555 90 F N 2.034 121.875 119.950 -0.181 0.000 2.556 90 F HA 0.400 4.928 4.527 0.000 0.000 0.314 90 F C -0.091 175.306 175.800 -0.671 0.000 1.106 90 F CA -1.452 56.187 58.000 -0.602 0.000 0.911 90 F CB 1.987 40.216 39.000 -1.285 0.000 1.190 90 F HN 0.025 nan 8.300 nan 0.000 0.448 91 K N 2.795 122.958 120.400 -0.396 0.000 2.535 91 K HA 0.257 4.578 4.320 0.000 0.000 0.253 91 K C -1.076 175.294 176.600 -0.385 0.000 0.953 91 K CA -0.397 55.556 56.287 -0.557 0.000 0.863 91 K CB 0.836 33.013 32.500 -0.538 0.000 1.111 91 K HN 0.729 nan 8.250 nan 0.000 0.431 92 D N 3.696 123.908 120.400 -0.314 0.000 2.689 92 D HA -0.196 4.445 4.640 0.000 0.000 0.237 92 D C 0.724 177.030 176.300 0.010 0.000 1.148 92 D CA 1.734 55.696 54.000 -0.063 0.000 0.656 92 D CB -1.141 39.615 40.800 -0.073 0.000 1.050 92 D HN 1.114 nan 8.370 nan 0.000 0.426 93 G N -1.055 107.755 108.800 0.018 0.000 2.267 93 G HA2 -0.340 3.620 3.960 0.000 0.000 0.257 93 G HA3 -0.340 3.620 3.960 0.000 0.000 0.257 93 G C 0.147 175.139 174.900 0.154 0.000 0.998 93 G CA 0.627 45.836 45.100 0.182 0.000 0.620 93 G HN 0.415 nan 8.290 nan 0.000 0.529 94 E N 1.446 121.672 120.200 0.044 0.000 2.214 94 E HA 0.487 4.837 4.350 0.000 0.000 0.274 94 E C -2.359 174.203 176.600 -0.063 0.000 0.977 94 E CA -2.225 54.202 56.400 0.045 0.000 0.827 94 E CB 1.678 31.368 29.700 -0.016 0.000 1.130 94 E HN 0.239 nan 8.360 nan 0.000 0.394 95 P HA 0.062 nan 4.420 nan 0.000 0.276 95 P C -0.076 177.034 177.300 -0.317 0.000 1.235 95 P CA -0.279 62.474 63.100 -0.579 0.000 0.772 95 P CB 0.656 32.048 31.700 -0.513 0.000 0.871 96 V N 4.118 123.855 119.914 -0.295 0.000 2.381 96 V HA 0.005 4.125 4.120 0.000 0.000 0.257 96 V C 1.322 177.345 176.094 -0.117 0.000 1.057 96 V CA 0.145 62.374 62.300 -0.119 0.000 1.013 96 V CB -0.508 31.309 31.823 -0.009 0.000 1.069 96 V HN 0.691 nan 8.190 nan 0.000 0.484 97 S N 3.639 119.282 115.700 -0.096 0.000 2.549 97 S HA 0.357 4.827 4.470 0.000 0.000 0.283 97 S C 0.510 175.069 174.600 -0.067 0.000 1.320 97 S CA 0.072 58.225 58.200 -0.078 0.000 1.058 97 S CB 0.842 64.008 63.200 -0.058 0.000 0.882 97 S HN 0.986 nan 8.310 nan 0.000 0.498 98 T N 2.094 116.615 114.554 -0.054 0.000 3.162 98 T HA 0.369 4.719 4.350 0.000 0.000 0.316 98 T C 0.260 174.943 174.700 -0.029 0.000 1.182 98 T CA -0.724 61.354 62.100 -0.037 0.000 1.015 98 T CB -0.690 68.165 68.868 -0.022 0.000 1.089 98 T HN 0.805 nan 8.240 nan 0.000 0.646 99 N N 3.221 121.903 118.700 -0.030 0.000 2.805 99 N HA 0.030 4.770 4.740 0.000 0.000 0.216 99 N C 0.271 175.766 175.510 -0.024 0.000 1.447 99 N CA -0.210 52.827 53.050 -0.023 0.000 0.785 99 N CB 0.490 38.963 38.487 -0.023 0.000 1.458 99 N HN 0.547 nan 8.380 nan 0.000 0.547 100 E N 1.547 121.738 120.200 -0.015 0.000 2.843 100 E HA -0.344 4.006 4.350 0.000 0.000 0.230 100 E C 1.247 177.832 176.600 -0.026 0.000 0.862 100 E CA 2.474 58.872 56.400 -0.004 0.000 1.153 100 E CB -0.532 29.171 29.700 0.005 0.000 1.246 100 E HN 0.599 nan 8.360 nan 0.000 0.482 101 K N 1.086 121.468 120.400 -0.029 0.000 2.277 101 K HA -0.253 4.067 4.320 0.000 0.000 0.206 101 K C 2.114 178.681 176.600 -0.054 0.000 1.044 101 K CA 2.936 59.193 56.287 -0.050 0.000 0.932 101 K CB -1.264 31.216 32.500 -0.032 0.000 0.726 101 K HN 0.445 nan 8.250 nan 0.000 0.473 102 K N 0.549 120.928 120.400 -0.036 0.000 2.362 102 K HA 0.207 4.527 4.320 0.000 0.000 0.200 102 K C 1.477 178.071 176.600 -0.011 0.000 1.046 102 K CA 1.549 57.824 56.287 -0.020 0.000 0.952 102 K CB -0.631 31.858 32.500 -0.018 0.000 0.753 102 K HN 0.741 nan 8.250 nan 0.000 0.466 103 S N -1.174 114.501 115.700 -0.041 0.000 2.776 103 S HA 0.611 5.081 4.470 0.000 0.000 0.292 103 S C -0.193 174.325 174.600 -0.137 0.000 1.187 103 S CA -0.309 57.888 58.200 -0.004 0.000 0.834 103 S CB 0.618 63.796 63.200 -0.036 0.000 1.199 103 S HN 0.348 nan 8.310 nan 0.000 0.514 104 H N 0.637 119.567 119.070 -0.234 0.000 2.488 104 H HA 0.364 4.921 4.556 0.000 0.000 0.294 104 H C 0.059 174.847 175.328 -0.900 0.000 1.088 104 H CA -0.055 55.648 56.048 -0.575 0.000 1.086 104 H CB 0.151 29.591 29.762 -0.536 0.000 1.569 104 H HN 0.375 nan 8.280 nan 0.000 0.548 105 R N -0.022 120.216 120.500 -0.437 0.000 2.758 105 R HA 0.721 5.061 4.340 0.000 0.000 0.265 105 R C -0.948 175.263 176.300 -0.149 0.000 1.016 105 R CA -1.046 54.755 56.100 -0.498 0.000 1.040 105 R CB 2.550 32.456 30.300 -0.657 0.000 1.152 105 R HN -0.069 nan 8.270 nan 0.000 0.503 106 V N 1.141 121.006 119.914 -0.082 0.000 2.851 106 V HA 0.181 4.301 4.120 0.000 0.000 0.307 106 V C -1.096 175.039 176.094 0.069 0.000 1.129 106 V CA -0.715 61.666 62.300 0.136 0.000 0.932 106 V CB 2.111 34.189 31.823 0.426 0.000 1.024 106 V HN 0.680 nan 8.190 nan 0.000 0.426 107 Q N 4.465 124.328 119.800 0.105 0.000 2.425 107 Q HA 0.508 4.848 4.340 0.000 0.000 0.254 107 Q C -0.683 175.500 176.000 0.306 0.000 1.032 107 Q CA -0.385 55.477 55.803 0.100 0.000 0.798 107 Q CB 0.771 29.559 28.738 0.083 0.000 1.210 107 Q HN 0.683 nan 8.270 nan 0.000 0.491 108 F N 1.630 121.590 119.950 0.017 0.000 2.587 108 F HA -0.056 4.472 4.527 0.000 0.000 0.327 108 F C 1.977 177.793 175.800 0.027 0.000 1.232 108 F CA 0.141 58.143 58.000 0.003 0.000 1.353 108 F CB 0.449 39.439 39.000 -0.015 0.000 1.156 108 F HN 0.660 nan 8.300 nan 0.000 0.599 109 K N 0.972 121.480 120.400 0.180 0.000 2.097 109 K HA -0.205 4.115 4.320 0.000 0.000 0.206 109 K C 1.204 177.880 176.600 0.125 0.000 1.049 109 K CA 1.835 58.186 56.287 0.106 0.000 0.933 109 K CB -1.245 31.279 32.500 0.040 0.000 0.717 109 K HN 0.772 nan 8.250 nan 0.000 0.442 110 D N -2.067 118.429 120.400 0.159 0.000 2.384 110 D HA 0.090 4.730 4.640 0.000 0.000 0.222 110 D C 1.279 177.670 176.300 0.151 0.000 0.976 110 D CA 1.290 55.373 54.000 0.139 0.000 0.915 110 D CB -0.305 40.584 40.800 0.148 0.000 0.896 110 D HN 0.786 nan 8.370 nan 0.000 0.523 111 G N -0.774 108.144 108.800 0.196 0.000 2.213 111 G HA2 -0.143 3.818 3.960 0.000 0.000 0.226 111 G HA3 -0.143 3.818 3.960 0.000 0.000 0.226 111 G C 0.497 175.624 174.900 0.378 0.000 0.992 111 G CA 0.185 45.432 45.100 0.245 0.000 0.632 111 G HN 0.853 nan 8.290 nan 0.000 0.511 112 A N 0.610 123.552 122.820 0.205 0.000 2.462 112 A HA 0.616 4.936 4.320 0.000 0.000 0.243 112 A C 0.455 177.900 177.584 -0.232 0.000 1.076 112 A CA 0.245 52.306 52.037 0.041 0.000 0.773 112 A CB 0.502 19.416 19.000 -0.143 0.000 1.010 112 A HN 1.108 nan 8.150 nan 0.000 0.493 113 L N 2.871 123.783 121.223 -0.517 0.000 2.264 113 L HA 0.536 4.876 4.340 0.000 0.000 0.289 113 L C -1.230 175.257 176.870 -0.639 0.000 1.044 113 L CA -0.398 53.905 54.840 -0.894 0.000 0.807 113 L CB 0.610 41.623 42.059 -1.744 0.000 1.192 113 L HN 0.761 nan 8.230 nan 0.000 0.425 114 F N 5.302 124.789 119.950 -0.771 0.000 2.449 114 F HA 0.466 4.993 4.527 0.000 0.000 0.342 114 F C -1.077 174.450 175.800 -0.456 0.000 1.127 114 F CA -0.694 56.976 58.000 -0.550 0.000 0.975 114 F CB 1.079 39.684 39.000 -0.659 0.000 1.146 114 F HN 0.201 nan 8.300 nan 0.000 0.444 115 F N 7.257 126.635 119.950 -0.953 0.000 2.371 115 F HA 0.207 4.734 4.527 0.000 0.000 0.363 115 F C 0.222 175.375 175.800 -1.077 0.000 1.122 115 F CA -0.785 56.722 58.000 -0.822 0.000 1.129 115 F CB 0.378 39.023 39.000 -0.593 0.000 1.173 115 F HN 0.522 nan 8.300 nan 0.000 0.489 116 Y N 0.627 120.635 120.300 -0.487 0.000 2.502 116 Y HA 0.393 4.944 4.550 0.000 0.000 0.295 116 Y C 0.454 176.318 175.900 -0.059 0.000 1.193 116 Y CA -0.733 57.228 58.100 -0.231 0.000 1.295 116 Y CB -0.181 38.412 38.460 0.221 0.000 1.059 116 Y HN 0.542 nan 8.280 nan 0.000 0.514 117 R N 0.315 120.743 120.500 -0.120 0.000 3.599 117 R HA 0.107 4.447 4.340 0.000 0.000 0.310 117 R C -1.636 174.571 176.300 -0.155 0.000 1.004 117 R CA -0.029 56.043 56.100 -0.046 0.000 1.105 117 R CB 0.052 30.424 30.300 0.120 0.000 1.350 117 R HN 0.190 nan 8.270 nan 0.000 0.412 118 T N 5.434 119.888 114.554 -0.167 0.000 2.769 118 T HA 0.241 4.591 4.350 0.000 0.000 0.293 118 T C 0.618 175.195 174.700 -0.206 0.000 0.931 118 T CA -0.106 61.859 62.100 -0.225 0.000 1.139 118 T CB 0.328 69.007 68.868 -0.315 0.000 0.881 118 T HN 0.254 nan 8.240 nan 0.000 0.532 119 M N 3.360 122.833 119.600 -0.212 0.000 2.277 119 M HA 0.366 4.847 4.480 0.000 0.000 0.350 119 M C 0.313 176.525 176.300 -0.146 0.000 1.180 119 M CA -0.530 54.642 55.300 -0.213 0.000 1.103 119 M CB 1.206 33.627 32.600 -0.298 0.000 1.577 119 M HN 0.537 nan 8.290 nan 0.000 0.459 120 Q N 1.284 121.012 119.800 -0.121 0.000 2.781 120 Q HA 0.469 4.809 4.340 0.000 0.000 0.316 120 Q C -0.736 175.222 176.000 -0.070 0.000 0.768 120 Q CA -0.140 55.610 55.803 -0.088 0.000 1.035 120 Q CB 0.476 29.163 28.738 -0.086 0.000 1.466 120 Q HN 0.946 nan 8.270 nan 0.000 0.379 121 G N -0.738 108.021 108.800 -0.068 0.000 3.122 121 G HA2 0.539 4.499 3.960 0.000 0.000 0.180 121 G HA3 0.539 4.499 3.960 0.000 0.000 0.180 121 G C 0.355 175.234 174.900 -0.035 0.000 1.279 121 G CA 0.174 45.244 45.100 -0.050 0.000 0.987 121 G HN 0.237 nan 8.290 nan 0.000 0.589 122 K N -1.298 119.087 120.400 -0.025 0.000 2.167 122 K HA 0.321 4.642 4.320 0.000 0.000 0.203 122 K C 2.260 178.855 176.600 -0.009 0.000 1.052 122 K CA 1.931 58.209 56.287 -0.015 0.000 0.956 122 K CB -0.865 31.629 32.500 -0.010 0.000 0.735 122 K HN 0.808 nan 8.250 nan 0.000 0.451 123 K N 0.600 120.995 120.400 -0.008 0.000 2.354 123 K HA 0.202 4.522 4.320 0.000 0.000 0.194 123 K C 0.376 176.980 176.600 0.006 0.000 1.045 123 K CA 0.506 56.797 56.287 0.006 0.000 1.026 123 K CB 0.540 33.053 32.500 0.022 0.000 0.866 123 K HN 0.441 nan 8.250 nan 0.000 0.530 124 E N 1.050 121.238 120.200 -0.019 0.000 2.308 124 E HA 0.241 4.591 4.350 0.000 0.000 0.275 124 E C -1.396 175.177 176.600 -0.044 0.000 0.890 124 E CA -0.656 55.728 56.400 -0.027 0.000 0.754 124 E CB 1.910 31.567 29.700 -0.071 0.000 1.207 124 E HN 0.416 nan 8.360 nan 0.000 0.426 125 Q N 1.761 121.547 119.800 -0.022 0.000 2.589 125 Q HA 0.332 4.672 4.340 0.000 0.000 0.245 125 Q C -0.788 175.211 176.000 -0.002 0.000 0.931 125 Q CA -0.500 55.285 55.803 -0.030 0.000 0.730 125 Q CB 0.826 29.547 28.738 -0.028 0.000 1.315 125 Q HN 0.227 nan 8.270 nan 0.000 0.469 126 D N 1.985 122.378 120.400 -0.013 0.000 2.363 126 D HA 0.028 4.669 4.640 0.000 0.000 0.220 126 D C 0.796 177.117 176.300 0.035 0.000 0.994 126 D CA 0.714 54.742 54.000 0.047 0.000 0.890 126 D CB 0.194 40.923 40.800 -0.117 0.000 0.906 126 D HN 0.705 nan 8.370 nan 0.000 0.530 127 G N -0.323 108.461 108.800 -0.028 0.000 2.398 127 G HA2 0.453 4.413 3.960 0.000 0.000 0.246 127 G HA3 0.453 4.413 3.960 0.000 0.000 0.246 127 G C 0.495 175.380 174.900 -0.026 0.000 1.289 127 G CA 0.408 45.493 45.100 -0.024 0.000 0.869 127 G HN 0.326 nan 8.290 nan 0.000 0.543 128 G N 0.735 109.524 108.800 -0.018 0.000 2.345 128 G HA2 0.364 4.325 3.960 0.000 0.000 0.285 128 G HA3 0.364 4.325 3.960 0.000 0.000 0.285 128 G C -1.533 173.318 174.900 -0.082 0.000 1.297 128 G CA -0.772 44.260 45.100 -0.114 0.000 0.875 128 G HN 0.708 nan 8.290 nan 0.000 0.506 129 E N -0.479 119.644 120.200 -0.129 0.000 2.156 129 E HA 0.706 5.056 4.350 0.000 0.000 0.279 129 E C -1.453 175.103 176.600 -0.074 0.000 0.965 129 E CA -0.301 56.140 56.400 0.068 0.000 0.789 129 E CB 0.962 30.791 29.700 0.215 0.000 1.098 129 E HN 0.388 nan 8.360 nan 0.000 0.397 130 Y N 2.659 123.125 120.300 0.277 0.000 2.562 130 Y HA 0.702 5.252 4.550 0.000 0.000 0.343 130 Y C -0.778 175.451 175.900 0.548 0.000 1.025 130 Y CA -0.622 57.651 58.100 0.288 0.000 1.082 130 Y CB 1.468 40.097 38.460 0.282 0.000 1.264 130 Y HN 0.617 nan 8.280 nan 0.000 0.478 131 W N 0.486 122.120 121.300 0.556 0.000 3.173 131 W HA 0.588 5.248 4.660 0.000 0.000 0.313 131 W C -2.251 174.257 176.519 -0.019 0.000 1.228 131 W CA -1.868 55.628 57.345 0.253 0.000 1.185 131 W CB -0.207 29.275 29.460 0.036 0.000 1.390 131 W HN 0.775 nan 8.180 nan 0.000 0.568 132 c N 0.888 119.380 118.600 -0.180 0.000 2.562 132 c HA 0.941 5.512 4.570 0.000 0.000 0.332 132 c C -0.587 173.457 174.090 -0.077 0.000 1.201 132 c CA -0.974 55.028 56.329 -0.545 0.000 1.803 132 c CB 0.972 42.665 42.510 -1.361 0.000 2.328 132 c HN 0.750 nan 8.230 nan 0.000 0.500 133 V N 1.968 121.863 119.914 -0.031 0.000 2.531 133 V HA 0.745 4.865 4.120 0.000 0.000 0.301 133 V C 0.378 176.467 176.094 -0.009 0.000 1.034 133 V CA -0.218 62.112 62.300 0.049 0.000 0.865 133 V CB 1.380 33.305 31.823 0.170 0.000 0.995 133 V HN 1.353 nan 8.190 nan 0.000 0.424 134 A N 5.095 127.902 122.820 -0.023 0.000 2.260 134 A HA 0.807 5.127 4.320 0.000 0.000 0.314 134 A C -0.250 177.335 177.584 0.001 0.000 1.257 134 A CA -0.520 51.502 52.037 -0.024 0.000 0.871 134 A CB 0.657 19.632 19.000 -0.041 0.000 1.166 134 A HN 0.807 nan 8.150 nan 0.000 0.522 135 K N 1.225 121.630 120.400 0.009 0.000 2.400 135 K HA 0.615 4.935 4.320 0.000 0.000 0.246 135 K C -0.881 175.726 176.600 0.011 0.000 0.995 135 K CA -0.825 55.473 56.287 0.018 0.000 0.840 135 K CB 2.124 34.644 32.500 0.034 0.000 1.293 135 K HN 0.952 nan 8.250 nan 0.000 0.445 136 N N -0.711 117.999 118.700 0.016 0.000 3.356 136 N HA 0.159 4.899 4.740 0.000 0.000 0.246 136 N C -0.032 175.498 175.510 0.033 0.000 1.480 136 N CA -0.785 52.273 53.050 0.013 0.000 0.877 136 N CB 0.555 39.037 38.487 -0.009 0.000 1.431 136 N HN 0.387 nan 8.380 nan 0.000 0.500 137 R N -0.491 120.038 120.500 0.047 0.000 2.122 137 R HA -0.090 4.250 4.340 0.000 0.000 0.236 137 R C 1.572 177.924 176.300 0.085 0.000 1.129 137 R CA 2.546 58.694 56.100 0.080 0.000 0.925 137 R CB -0.987 29.395 30.300 0.138 0.000 0.850 137 R HN 0.432 nan 8.270 nan 0.000 0.431 138 V N -0.629 119.352 119.914 0.112 0.000 2.594 138 V HA -0.081 4.039 4.120 0.000 0.000 0.253 138 V C 1.291 177.421 176.094 0.060 0.000 1.069 138 V CA 1.753 64.115 62.300 0.103 0.000 1.082 138 V CB -0.418 31.490 31.823 0.142 0.000 0.680 138 V HN 0.707 nan 8.190 nan 0.000 0.469 139 G N -0.938 107.890 108.800 0.046 0.000 2.393 139 G HA2 0.534 4.495 3.960 0.000 0.000 0.264 139 G HA3 0.534 4.495 3.960 0.000 0.000 0.264 139 G C -1.678 173.236 174.900 0.025 0.000 1.221 139 G CA -0.030 45.089 45.100 0.032 0.000 0.912 139 G HN 0.434 nan 8.290 nan 0.000 0.483 140 Q N -1.538 118.273 119.800 0.018 0.000 2.594 140 Q HA 0.691 5.031 4.340 0.000 0.000 0.278 140 Q C -1.169 174.836 176.000 0.008 0.000 0.961 140 Q CA -0.806 55.006 55.803 0.015 0.000 0.844 140 Q CB 1.649 30.400 28.738 0.022 0.000 1.475 140 Q HN 1.867 nan 8.270 nan 0.000 0.389 141 A N 1.237 124.059 122.820 0.003 0.000 2.454 141 A HA 0.851 5.171 4.320 0.000 0.000 0.302 141 A C -0.969 176.616 177.584 0.001 0.000 1.079 141 A CA -0.677 51.360 52.037 -0.000 0.000 0.731 141 A CB 2.049 21.044 19.000 -0.007 0.000 1.299 141 A HN 0.470 nan 8.150 nan 0.000 0.413 142 V N 1.175 121.095 119.914 0.010 0.000 2.815 142 V HA 0.706 4.826 4.120 0.000 0.000 0.314 142 V C 0.662 176.798 176.094 0.070 0.000 1.064 142 V CA -0.226 62.090 62.300 0.027 0.000 0.952 142 V CB 1.781 33.595 31.823 -0.015 0.000 1.020 142 V HN 1.178 nan 8.190 nan 0.000 0.439 143 S N 3.541 119.310 115.700 0.115 0.000 2.730 143 S HA 0.640 5.110 4.470 0.000 0.000 0.284 143 S C -0.071 174.721 174.600 0.319 0.000 1.153 143 S CA -0.871 57.479 58.200 0.249 0.000 0.995 143 S CB 1.047 64.336 63.200 0.147 0.000 1.058 143 S HN 0.628 nan 8.310 nan 0.000 0.552 144 R N 0.399 121.155 120.500 0.428 0.000 2.641 144 R HA 0.236 4.576 4.340 0.000 0.000 0.269 144 R C -0.180 176.328 176.300 0.345 0.000 1.074 144 R CA -0.167 56.026 56.100 0.155 0.000 1.133 144 R CB 0.118 30.414 30.300 -0.007 0.000 1.029 144 R HN 0.693 nan 8.270 nan 0.000 0.488 145 H N 0.090 119.197 119.070 0.063 0.000 2.668 145 H HA 0.318 4.874 4.556 0.000 0.000 0.303 145 H C -0.294 175.176 175.328 0.237 0.000 1.074 145 H CA -0.759 55.423 56.048 0.223 0.000 1.406 145 H CB 1.252 31.064 29.762 0.082 0.000 1.442 145 H HN 0.576 nan 8.280 nan 0.000 0.482 146 A N 2.865 125.955 122.820 0.449 0.000 2.320 146 A HA 0.451 4.772 4.320 0.000 0.000 0.334 146 A C -0.068 177.704 177.584 0.312 0.000 1.147 146 A CA -0.797 51.432 52.037 0.321 0.000 0.820 146 A CB 0.994 20.178 19.000 0.306 0.000 1.218 146 A HN 0.699 nan 8.150 nan 0.000 0.482 147 S N 0.929 116.754 115.700 0.210 0.000 2.437 147 S HA 0.602 5.073 4.470 0.000 0.000 0.305 147 S C -0.827 173.850 174.600 0.129 0.000 1.109 147 S CA -0.515 57.789 58.200 0.173 0.000 1.099 147 S CB 0.867 64.133 63.200 0.111 0.000 1.004 147 S HN 1.136 nan 8.310 nan 0.000 0.475 148 L N 3.942 125.254 121.223 0.149 0.000 2.313 148 L HA 0.604 4.944 4.340 0.000 0.000 0.283 148 L C -0.597 176.264 176.870 -0.016 0.000 1.013 148 L CA -0.059 54.796 54.840 0.024 0.000 0.816 148 L CB 1.379 43.403 42.059 -0.058 0.000 1.236 148 L HN 0.936 nan 8.230 nan 0.000 0.419 149 Q N 4.080 123.843 119.800 -0.061 0.000 2.345 149 Q HA 0.575 4.915 4.340 0.000 0.000 0.275 149 Q C -1.415 174.529 176.000 -0.092 0.000 1.063 149 Q CA -0.994 54.770 55.803 -0.066 0.000 0.819 149 Q CB 2.132 30.849 28.738 -0.035 0.000 1.356 149 Q HN 0.485 nan 8.270 nan 0.000 0.418 150 I N 2.136 122.648 120.570 -0.097 0.000 2.371 150 I HA 0.355 4.525 4.170 0.000 0.000 0.290 150 I C 0.393 176.466 176.117 -0.074 0.000 1.028 150 I CA -0.029 61.211 61.300 -0.099 0.000 1.345 150 I CB 1.307 39.244 38.000 -0.105 0.000 1.407 150 I HN 0.793 nan 8.210 nan 0.000 0.501 151 A N 6.512 129.290 122.820 -0.070 0.000 2.540 151 A HA 0.496 4.816 4.320 0.000 0.000 0.239 151 A C 0.069 177.620 177.584 -0.055 0.000 1.061 151 A CA 0.051 52.053 52.037 -0.058 0.000 0.758 151 A CB 0.038 19.006 19.000 -0.053 0.000 0.991 151 A HN 0.954 nan 8.150 nan 0.000 0.502 152 V N 0.230 120.112 119.914 -0.053 0.000 3.159 152 V HA 0.844 4.964 4.120 0.000 0.000 0.308 152 V C -1.093 174.966 176.094 -0.058 0.000 1.190 152 V CA -0.924 61.345 62.300 -0.053 0.000 1.037 152 V CB 1.932 33.725 31.823 -0.050 0.000 1.060 152 V HN 1.273 nan 8.190 nan 0.000 0.437 153 L N 2.550 123.736 121.223 -0.061 0.000 2.549 153 L HA 0.771 5.111 4.340 0.000 0.000 0.260 153 L C 0.392 177.214 176.870 -0.080 0.000 1.109 153 L CA 0.337 55.131 54.840 -0.077 0.000 0.900 153 L CB 0.896 42.909 42.059 -0.076 0.000 1.119 153 L HN 1.364 nan 8.230 nan 0.000 0.471 154 R N 1.385 121.834 120.500 -0.084 0.000 2.740 154 R HA 0.227 4.567 4.340 0.000 0.000 0.263 154 R C 0.390 176.634 176.300 -0.093 0.000 0.997 154 R CA 1.004 57.058 56.100 -0.076 0.000 1.108 154 R CB -0.485 29.768 30.300 -0.078 0.000 0.969 154 R HN 0.725 nan 8.270 nan 0.000 0.431 155 D N -0.643 119.722 120.400 -0.058 0.000 2.593 155 D HA 0.163 4.804 4.640 0.000 0.000 0.241 155 D C -1.021 175.289 176.300 0.017 0.000 1.257 155 D CA -0.338 53.641 54.000 -0.035 0.000 0.828 155 D CB 0.462 41.258 40.800 -0.005 0.000 1.049 155 D HN 0.523 nan 8.370 nan 0.000 0.490 156 D N 0.457 120.854 120.400 -0.006 0.000 2.502 156 D HA 0.222 4.862 4.640 0.000 0.000 0.249 156 D C -0.428 175.906 176.300 0.057 0.000 1.092 156 D CA -0.518 53.524 54.000 0.071 0.000 0.839 156 D CB 1.150 41.974 40.800 0.040 0.000 1.264 156 D HN -0.078 nan 8.370 nan 0.000 0.511 157 F N 1.454 121.382 119.950 -0.037 0.000 2.471 157 F HA 0.149 4.676 4.527 0.000 0.000 0.353 157 F C 2.185 177.970 175.800 -0.026 0.000 1.113 157 F CA -0.197 57.779 58.000 -0.040 0.000 1.262 157 F CB 0.976 39.944 39.000 -0.052 0.000 1.146 157 F HN 0.273 nan 8.300 nan 0.000 0.578 158 R N 1.123 121.684 120.500 0.101 0.000 2.075 158 R HA 0.035 4.375 4.340 0.000 0.000 0.232 158 R C -0.663 175.697 176.300 0.098 0.000 1.126 158 R CA 1.181 57.321 56.100 0.067 0.000 0.963 158 R CB 0.170 30.488 30.300 0.030 0.000 0.858 158 R HN 0.427 nan 8.270 nan 0.000 0.435 159 V N 0.856 120.856 119.914 0.145 0.000 2.851 159 V HA 0.296 4.416 4.120 0.000 0.000 0.307 159 V C -1.173 174.999 176.094 0.130 0.000 1.129 159 V CA -0.912 61.458 62.300 0.117 0.000 0.932 159 V CB 2.039 33.917 31.823 0.093 0.000 1.024 159 V HN 0.160 nan 8.190 nan 0.000 0.426 160 E N 4.474 124.703 120.200 0.049 0.000 2.244 160 E HA 0.527 4.878 4.350 0.000 0.000 0.266 160 E C -2.612 173.996 176.600 0.014 0.000 0.914 160 E CA -1.922 54.450 56.400 -0.047 0.000 0.794 160 E CB 2.720 32.323 29.700 -0.162 0.000 1.210 160 E HN 0.494 nan 8.360 nan 0.000 0.414 161 P HA 0.148 nan 4.420 nan 0.000 0.275 161 P C -0.988 176.354 177.300 0.071 0.000 1.228 161 P CA -0.184 62.987 63.100 0.118 0.000 0.786 161 P CB 0.705 32.565 31.700 0.268 0.000 0.927 162 K N 1.712 122.150 120.400 0.063 0.000 2.318 162 K HA 0.296 4.616 4.320 0.000 0.000 0.249 162 K C -0.067 176.561 176.600 0.046 0.000 0.942 162 K CA -0.749 55.566 56.287 0.046 0.000 0.808 162 K CB 0.360 32.879 32.500 0.031 0.000 1.189 162 K HN 0.496 nan 8.250 nan 0.000 0.428 163 D N 1.836 122.264 120.400 0.047 0.000 2.629 163 D HA 0.060 4.701 4.640 0.000 0.000 0.228 163 D C -0.302 176.012 176.300 0.022 0.000 1.127 163 D CA 1.094 55.120 54.000 0.044 0.000 0.855 163 D CB 0.636 41.459 40.800 0.039 0.000 1.180 163 D HN 0.497 nan 8.370 nan 0.000 0.484 164 T N 0.916 115.477 114.554 0.012 0.000 2.912 164 T HA 0.685 5.035 4.350 0.000 0.000 0.299 164 T C 0.310 175.003 174.700 -0.011 0.000 1.052 164 T CA -0.760 61.334 62.100 -0.010 0.000 0.996 164 T CB 1.730 70.574 68.868 -0.039 0.000 1.070 164 T HN 0.535 nan 8.240 nan 0.000 0.465 165 R N 0.534 121.027 120.500 -0.012 0.000 2.664 165 R HA 0.995 5.335 4.340 0.000 0.000 0.286 165 R C -1.132 175.157 176.300 -0.019 0.000 0.967 165 R CA -0.917 55.176 56.100 -0.010 0.000 0.933 165 R CB 1.458 31.756 30.300 -0.004 0.000 1.146 165 R HN 0.801 nan 8.270 nan 0.000 0.468 166 V N 0.187 120.090 119.914 -0.018 0.000 3.036 166 V HA 0.751 4.871 4.120 0.000 0.000 0.288 166 V C -0.974 175.110 176.094 -0.017 0.000 1.407 166 V CA -0.161 62.125 62.300 -0.022 0.000 0.983 166 V CB 1.999 33.800 31.823 -0.036 0.000 1.128 166 V HN 1.692 nan 8.190 nan 0.000 0.439 167 A N 4.564 127.375 122.820 -0.015 0.000 2.327 167 A HA 0.789 5.109 4.320 0.000 0.000 0.283 167 A C 0.612 178.188 177.584 -0.013 0.000 1.127 167 A CA 0.328 52.358 52.037 -0.012 0.000 0.810 167 A CB 0.706 19.700 19.000 -0.010 0.000 1.066 167 A HN 2.103 nan 8.150 nan 0.000 0.492 168 K N 0.639 121.033 120.400 -0.010 0.000 2.579 168 K HA 0.354 4.674 4.320 0.000 0.000 0.277 168 K C 1.751 178.344 176.600 -0.012 0.000 0.985 168 K CA 1.294 57.575 56.287 -0.010 0.000 1.088 168 K CB -1.135 31.361 32.500 -0.006 0.000 0.836 168 K HN 2.694 nan 8.250 nan 0.000 0.487 169 G N 0.564 109.356 108.800 -0.015 0.000 2.550 169 G HA2 -0.321 3.639 3.960 0.000 0.000 0.233 169 G HA3 -0.321 3.639 3.960 0.000 0.000 0.233 169 G C 0.532 175.419 174.900 -0.021 0.000 1.170 169 G CA 0.589 45.680 45.100 -0.016 0.000 0.693 169 G HN 1.106 nan 8.290 nan 0.000 0.512 170 E N 2.295 122.482 120.200 -0.021 0.000 2.652 170 E HA 0.287 4.637 4.350 0.000 0.000 0.255 170 E C 0.291 176.870 176.600 -0.034 0.000 0.952 170 E CA 0.562 56.947 56.400 -0.024 0.000 0.947 170 E CB 0.193 29.879 29.700 -0.022 0.000 0.912 170 E HN 0.324 nan 8.360 nan 0.000 0.489 171 T N 2.796 117.329 114.554 -0.036 0.000 2.853 171 T HA 0.284 4.634 4.350 0.000 0.000 0.298 171 T C -0.110 174.554 174.700 -0.060 0.000 0.978 171 T CA -0.298 61.773 62.100 -0.047 0.000 1.152 171 T CB 0.953 69.796 68.868 -0.042 0.000 0.914 171 T HN 0.471 nan 8.240 nan 0.000 0.539 172 A N 3.326 126.096 122.820 -0.085 0.000 2.325 172 A HA 0.817 5.138 4.320 0.000 0.000 0.333 172 A C -0.820 176.683 177.584 -0.135 0.000 1.155 172 A CA -0.754 51.217 52.037 -0.110 0.000 0.814 172 A CB 0.912 19.828 19.000 -0.140 0.000 1.206 172 A HN 0.732 nan 8.150 nan 0.000 0.482 173 L N 2.348 123.494 121.223 -0.129 0.000 2.491 173 L HA 0.506 4.846 4.340 0.000 0.000 0.267 173 L C -1.465 175.330 176.870 -0.124 0.000 0.971 173 L CA -0.020 54.742 54.840 -0.130 0.000 0.857 173 L CB 1.323 43.338 42.059 -0.075 0.000 1.226 173 L HN 0.648 nan 8.230 nan 0.000 0.408 174 L N 4.143 125.249 121.223 -0.195 0.000 2.275 174 L HA 0.497 4.838 4.340 0.000 0.000 0.288 174 L C 0.123 177.036 176.870 0.072 0.000 1.046 174 L CA -0.560 54.214 54.840 -0.110 0.000 0.805 174 L CB 1.402 43.291 42.059 -0.285 0.000 1.193 174 L HN 0.572 nan 8.230 nan 0.000 0.426 175 E N 1.872 122.166 120.200 0.156 0.000 2.301 175 E HA 0.314 4.664 4.350 0.000 0.000 0.275 175 E C -1.033 175.747 176.600 0.300 0.000 1.030 175 E CA -0.321 56.201 56.400 0.202 0.000 0.852 175 E CB 1.979 31.748 29.700 0.116 0.000 1.060 175 E HN 0.502 nan 8.360 nan 0.000 0.401 176 c N 2.598 121.369 118.600 0.286 0.000 2.727 176 c HA 0.558 5.128 4.570 0.000 0.000 0.369 176 c C -0.133 174.061 174.090 0.174 0.000 1.067 176 c CA -0.356 56.099 56.329 0.209 0.000 1.273 176 c CB -0.196 42.390 42.510 0.127 0.000 1.778 176 c HN 0.820 nan 8.230 nan 0.000 0.467 177 G N 7.290 116.199 108.800 0.182 0.000 3.102 177 G HA2 0.529 4.489 3.960 0.000 0.000 0.345 177 G HA3 0.529 4.489 3.960 0.000 0.000 0.345 177 G C -2.433 172.511 174.900 0.073 0.000 1.200 177 G CA -0.884 44.284 45.100 0.113 0.000 1.163 177 G HN 0.675 nan 8.290 nan 0.000 0.465 178 P HA 0.092 nan 4.420 nan 0.000 0.266 178 P C -2.393 174.667 177.300 -0.400 0.000 1.193 178 P CA -0.769 62.125 63.100 -0.343 0.000 0.770 178 P CB 1.047 32.617 31.700 -0.216 0.000 0.836 179 P HA 0.098 nan 4.420 nan 0.000 0.272 179 P C 0.031 177.184 177.300 -0.244 0.000 1.230 179 P CA 0.055 62.918 63.100 -0.395 0.000 0.788 179 P CB 0.182 31.604 31.700 -0.463 0.000 0.949 180 K N 0.601 120.908 120.400 -0.155 0.000 2.295 180 K HA 0.563 4.884 4.320 0.000 0.000 0.270 180 K C 0.599 177.135 176.600 -0.108 0.000 1.011 180 K CA 0.279 56.501 56.287 -0.110 0.000 0.953 180 K CB -0.166 32.289 32.500 -0.075 0.000 0.956 180 K HN 0.889 nan 8.250 nan 0.000 0.477 181 G N -0.441 108.305 108.800 -0.089 0.000 2.673 181 G HA2 0.552 4.513 3.960 0.000 0.000 0.292 181 G HA3 0.552 4.513 3.960 0.000 0.000 0.292 181 G C -1.635 173.229 174.900 -0.060 0.000 1.450 181 G CA -0.318 44.735 45.100 -0.079 0.000 0.837 181 G HN 1.183 nan 8.290 nan 0.000 0.505 182 I N 1.291 121.829 120.570 -0.054 0.000 2.534 182 I HA 0.470 4.640 4.170 0.000 0.000 0.286 182 I C -2.648 173.443 176.117 -0.043 0.000 1.094 182 I CA -2.383 58.891 61.300 -0.044 0.000 1.055 182 I CB 2.735 40.712 38.000 -0.039 0.000 1.225 182 I HN 0.266 nan 8.210 nan 0.000 0.435 183 P HA -0.040 nan 4.420 nan 0.000 0.272 183 P C -0.762 176.515 177.300 -0.038 0.000 1.243 183 P CA -0.039 63.041 63.100 -0.033 0.000 0.803 183 P CB 0.395 32.077 31.700 -0.029 0.000 0.974 184 E N 1.818 121.998 120.200 -0.033 0.000 2.417 184 E HA 0.047 4.398 4.350 0.000 0.000 0.261 184 E C -1.821 174.753 176.600 -0.044 0.000 1.000 184 E CA -1.213 55.165 56.400 -0.037 0.000 0.919 184 E CB -0.404 29.280 29.700 -0.026 0.000 0.955 184 E HN 0.292 nan 8.360 nan 0.000 0.455 185 P HA 0.082 nan 4.420 nan 0.000 0.272 185 P C -0.518 176.749 177.300 -0.055 0.000 1.230 185 P CA -0.277 62.781 63.100 -0.070 0.000 0.788 185 P CB 0.680 32.314 31.700 -0.109 0.000 0.949 186 T N 1.668 116.193 114.554 -0.048 0.000 2.867 186 T HA 0.505 4.855 4.350 0.000 0.000 0.282 186 T C -0.149 174.526 174.700 -0.041 0.000 1.000 186 T CA -0.429 61.652 62.100 -0.031 0.000 1.042 186 T CB 0.764 69.621 68.868 -0.018 0.000 0.973 186 T HN 0.335 nan 8.240 nan 0.000 0.465 187 L N 4.045 125.253 121.223 -0.026 0.000 2.343 187 L HA 0.720 5.060 4.340 0.000 0.000 0.278 187 L C -1.181 175.675 176.870 -0.023 0.000 0.996 187 L CA -0.687 54.125 54.840 -0.047 0.000 0.831 187 L CB 0.706 42.738 42.059 -0.045 0.000 1.232 187 L HN 0.658 nan 8.230 nan 0.000 0.413 188 I N 3.488 124.021 120.570 -0.060 0.000 2.693 188 I HA 0.470 4.640 4.170 0.000 0.000 0.303 188 I C -1.341 174.733 176.117 -0.072 0.000 1.025 188 I CA -0.590 60.713 61.300 0.005 0.000 1.086 188 I CB 1.760 39.773 38.000 0.022 0.000 1.268 188 I HN 0.669 nan 8.210 nan 0.000 0.440 189 W N 6.573 127.908 121.300 0.057 0.000 2.551 189 W HA 0.615 5.275 4.660 0.000 0.000 0.330 189 W C -0.730 175.825 176.519 0.059 0.000 1.063 189 W CA -0.261 57.129 57.345 0.076 0.000 1.222 189 W CB 1.436 30.967 29.460 0.118 0.000 1.349 189 W HN 0.073 nan 8.180 nan 0.000 0.536 190 I N 3.423 124.165 120.570 0.286 0.000 2.466 190 I HA 0.238 4.408 4.170 0.000 0.000 0.289 190 I C -0.420 175.801 176.117 0.172 0.000 1.026 190 I CA -1.196 60.207 61.300 0.171 0.000 1.078 190 I CB 1.829 39.873 38.000 0.073 0.000 1.249 190 I HN 0.240 nan 8.210 nan 0.000 0.429 191 K N 7.042 127.460 120.400 0.029 0.000 2.389 191 K HA 0.203 4.523 4.320 0.000 0.000 0.261 191 K C -0.777 175.758 176.600 -0.108 0.000 1.014 191 K CA -0.281 55.873 56.287 -0.221 0.000 0.920 191 K CB 0.655 32.831 32.500 -0.539 0.000 1.149 191 K HN 0.571 nan 8.250 nan 0.000 0.444 192 D N 3.972 124.343 120.400 -0.048 0.000 2.697 192 D HA -0.191 4.449 4.640 0.000 0.000 0.238 192 D C 0.718 177.016 176.300 -0.003 0.000 1.152 192 D CA 1.607 55.553 54.000 -0.089 0.000 0.666 192 D CB -1.094 39.624 40.800 -0.136 0.000 1.037 192 D HN 1.116 nan 8.370 nan 0.000 0.423 193 G N -1.914 106.950 108.800 0.106 0.000 2.245 193 G HA2 -0.358 3.602 3.960 0.000 0.000 0.264 193 G HA3 -0.358 3.602 3.960 0.000 0.000 0.264 193 G C 0.430 175.361 174.900 0.052 0.000 0.985 193 G CA 0.385 45.537 45.100 0.086 0.000 0.625 193 G HN 0.691 nan 8.290 nan 0.000 0.536 194 V N 3.295 123.229 119.914 0.034 0.000 2.333 194 V HA 0.456 4.577 4.120 0.000 0.000 0.274 194 V C -1.607 174.513 176.094 0.043 0.000 1.028 194 V CA -1.647 60.669 62.300 0.027 0.000 0.851 194 V CB 1.514 33.341 31.823 0.007 0.000 1.000 194 V HN 0.235 nan 8.190 nan 0.000 0.456 195 P HA 0.131 nan 4.420 nan 0.000 0.271 195 P C -0.294 177.055 177.300 0.081 0.000 1.233 195 P CA -0.034 63.110 63.100 0.073 0.000 0.764 195 P CB 0.765 32.499 31.700 0.057 0.000 0.825 196 L N 4.104 125.398 121.223 0.119 0.000 2.415 196 L HA 0.054 4.394 4.340 0.000 0.000 0.269 196 L C 0.864 177.802 176.870 0.115 0.000 1.244 196 L CA 0.084 54.992 54.840 0.115 0.000 1.113 196 L CB -0.770 41.384 42.059 0.159 0.000 1.352 196 L HN 0.361 nan 8.230 nan 0.000 0.433 197 D N -1.187 119.262 120.400 0.081 0.000 2.363 197 D HA -0.023 4.617 4.640 0.000 0.000 0.214 197 D C 0.064 176.400 176.300 0.060 0.000 1.093 197 D CA -0.250 53.794 54.000 0.074 0.000 0.837 197 D CB 0.197 41.031 40.800 0.057 0.000 0.948 197 D HN 0.395 nan 8.370 nan 0.000 0.507 198 D N 0.757 121.190 120.400 0.054 0.000 2.517 198 D HA 0.276 4.916 4.640 0.000 0.000 0.301 198 D C -0.573 175.751 176.300 0.040 0.000 1.202 198 D CA -0.607 53.418 54.000 0.042 0.000 0.910 198 D CB 0.108 40.927 40.800 0.033 0.000 1.021 198 D HN 0.010 nan 8.370 nan 0.000 0.499 199 L N 0.476 121.726 121.223 0.045 0.000 2.322 199 L HA 0.613 4.953 4.340 0.000 0.000 0.269 199 L C 0.473 177.361 176.870 0.030 0.000 1.012 199 L CA -0.559 54.303 54.840 0.037 0.000 0.815 199 L CB 1.529 43.614 42.059 0.044 0.000 1.295 199 L HN -0.048 nan 8.230 nan 0.000 0.438 200 K N 0.526 120.939 120.400 0.021 0.000 2.433 200 K HA 0.908 5.228 4.320 0.000 0.000 0.252 200 K C -0.739 175.868 176.600 0.012 0.000 1.015 200 K CA -0.803 55.494 56.287 0.017 0.000 0.860 200 K CB 2.054 34.562 32.500 0.013 0.000 1.359 200 K HN 0.630 nan 8.250 nan 0.000 0.452 208 S N 0.759 116.456 115.700 -0.006 0.000 3.131 208 S HA -0.084 4.386 4.470 0.000 0.000 0.767 208 S C 0.632 175.224 174.600 -0.014 0.000 0.744 208 S CA 0.674 58.870 58.200 -0.007 0.000 1.466 208 S CB -0.401 62.797 63.200 -0.004 0.000 1.035 208 S HN 0.875 nan 8.310 nan 0.000 0.730 209 R N 1.348 121.840 120.500 -0.013 0.000 2.083 209 R HA -0.075 4.265 4.340 0.000 0.000 0.237 209 R C 0.594 176.875 176.300 -0.031 0.000 1.137 209 R CA 1.824 57.912 56.100 -0.020 0.000 0.951 209 R CB 0.107 30.398 30.300 -0.014 0.000 0.851 209 R HN 0.513 nan 8.270 nan 0.000 0.434 210 V N 1.256 121.153 119.914 -0.029 0.000 2.555 210 V HA 0.439 4.559 4.120 0.000 0.000 0.302 210 V C -0.693 175.376 176.094 -0.041 0.000 1.038 210 V CA -0.723 61.549 62.300 -0.047 0.000 0.887 210 V CB 1.710 33.513 31.823 -0.034 0.000 0.991 210 V HN 0.479 nan 8.190 nan 0.000 0.434 211 R N 3.502 123.963 120.500 -0.065 0.000 2.765 211 R HA 0.581 4.922 4.340 0.000 0.000 0.277 211 R C -1.938 174.329 176.300 -0.056 0.000 1.028 211 R CA -0.995 55.082 56.100 -0.040 0.000 0.860 211 R CB 1.173 31.461 30.300 -0.021 0.000 1.270 211 R HN 0.460 nan 8.270 nan 0.000 0.484 212 I N 1.430 121.997 120.570 -0.006 0.000 2.532 212 I HA 0.541 4.711 4.170 0.000 0.000 0.292 212 I C -0.261 175.873 176.117 0.028 0.000 1.014 212 I CA -1.044 60.274 61.300 0.029 0.000 1.340 212 I CB 1.724 39.794 38.000 0.116 0.000 1.422 212 I HN 0.412 nan 8.210 nan 0.000 0.528 213 V N 4.590 124.526 119.914 0.038 0.000 3.120 213 V HA 0.297 4.417 4.120 0.000 0.000 0.303 213 V C -0.537 175.586 176.094 0.048 0.000 1.238 213 V CA -0.324 61.993 62.300 0.030 0.000 1.008 213 V CB 2.010 33.836 31.823 0.004 0.000 1.064 213 V HN 0.908 nan 8.190 nan 0.000 0.434 214 D N 3.512 123.935 120.400 0.038 0.000 2.772 214 D HA -0.150 4.491 4.640 0.000 0.000 0.233 214 D C 0.648 176.982 176.300 0.057 0.000 1.143 214 D CA 2.017 56.041 54.000 0.041 0.000 0.700 214 D CB -1.149 39.674 40.800 0.038 0.000 1.076 214 D HN 1.995 nan 8.370 nan 0.000 0.430 215 G N -0.757 108.079 108.800 0.060 0.000 2.274 215 G HA2 0.164 4.124 3.960 0.000 0.000 0.251 215 G HA3 0.164 4.124 3.960 0.000 0.000 0.251 215 G C 1.225 176.184 174.900 0.097 0.000 0.836 215 G CA 1.122 46.262 45.100 0.068 0.000 1.246 215 G HN 1.478 nan 8.290 nan 0.000 0.355 216 G N 0.788 109.682 108.800 0.157 0.000 2.352 216 G HA2 -0.225 3.735 3.960 0.000 0.000 0.204 216 G HA3 -0.225 3.735 3.960 0.000 0.000 0.204 216 G C 0.234 175.380 174.900 0.411 0.000 1.004 216 G CA 0.205 45.444 45.100 0.231 0.000 0.648 216 G HN 0.985 nan 8.290 nan 0.000 0.491 217 N N 0.768 119.634 118.700 0.278 0.000 2.479 217 N HA 0.515 5.255 4.740 0.000 0.000 0.285 217 N C -0.746 174.801 175.510 0.061 0.000 1.075 217 N CA -0.257 52.936 53.050 0.237 0.000 0.967 217 N CB 2.234 40.788 38.487 0.111 0.000 1.137 217 N HN 0.278 nan 8.380 nan 0.000 0.472 218 L N 2.831 123.917 121.223 -0.228 0.000 2.276 218 L HA 0.426 4.766 4.340 0.000 0.000 0.286 218 L C -0.949 175.703 176.870 -0.364 0.000 1.061 218 L CA -0.524 53.963 54.840 -0.589 0.000 0.807 218 L CB 0.742 41.934 42.059 -1.445 0.000 1.177 218 L HN 0.390 nan 8.230 nan 0.000 0.429 219 L N 6.729 127.799 121.223 -0.255 0.000 2.356 219 L HA 0.629 4.969 4.340 0.000 0.000 0.277 219 L C -1.179 175.592 176.870 -0.165 0.000 0.996 219 L CA -0.135 54.599 54.840 -0.176 0.000 0.822 219 L CB 1.456 43.453 42.059 -0.103 0.000 1.256 219 L HN 0.538 nan 8.230 nan 0.000 0.413 220 I N 4.876 125.351 120.570 -0.157 0.000 2.420 220 I HA 0.266 4.437 4.170 0.000 0.000 0.282 220 I C 1.110 177.177 176.117 -0.084 0.000 1.019 220 I CA -0.227 61.000 61.300 -0.121 0.000 1.130 220 I CB 1.804 39.718 38.000 -0.144 0.000 1.262 220 I HN 0.878 nan 8.210 nan 0.000 0.454 221 S N 4.795 120.458 115.700 -0.061 0.000 2.404 221 S HA -0.152 4.318 4.470 0.000 0.000 0.216 221 S C 1.007 175.584 174.600 -0.038 0.000 1.039 221 S CA 0.916 59.089 58.200 -0.044 0.000 1.062 221 S CB -0.224 62.956 63.200 -0.033 0.000 1.046 221 S HN 0.687 nan 8.310 nan 0.000 0.415 222 N N 1.799 120.481 118.700 -0.030 0.000 2.500 222 N HA 0.246 4.987 4.740 0.000 0.000 0.236 222 N C -1.287 174.208 175.510 -0.024 0.000 1.022 222 N CA -0.250 52.786 53.050 -0.024 0.000 0.935 222 N CB 1.052 39.528 38.487 -0.017 0.000 1.147 222 N HN 0.232 nan 8.380 nan 0.000 0.512 223 V N 4.069 123.966 119.914 -0.028 0.000 2.421 223 V HA 0.027 4.147 4.120 0.000 0.000 0.271 223 V C 0.920 177.006 176.094 -0.013 0.000 1.031 223 V CA 0.131 62.415 62.300 -0.026 0.000 1.032 223 V CB 0.013 31.815 31.823 -0.034 0.000 1.009 223 V HN 0.587 nan 8.190 nan 0.000 0.477 224 E N 8.012 128.209 120.200 -0.005 0.000 2.561 224 E HA 0.295 4.645 4.350 0.000 0.000 0.254 224 E C -1.464 175.141 176.600 0.007 0.000 1.213 224 E CA -1.529 54.872 56.400 0.001 0.000 0.995 224 E CB 0.681 30.384 29.700 0.005 0.000 1.233 224 E HN 0.383 nan 8.360 nan 0.000 0.556 225 P HA -0.015 nan 4.420 nan 0.000 0.226 225 P C 1.346 178.659 177.300 0.021 0.000 1.161 225 P CA 0.898 64.006 63.100 0.013 0.000 0.804 225 P CB 0.197 31.901 31.700 0.008 0.000 0.829 226 I N 0.095 120.677 120.570 0.020 0.000 3.083 226 I HA -0.116 4.054 4.170 0.000 0.000 0.273 226 I C 0.451 176.595 176.117 0.045 0.000 1.297 226 I CA 1.185 62.499 61.300 0.024 0.000 1.452 226 I CB -0.236 37.774 38.000 0.017 0.000 1.078 226 I HN -0.234 nan 8.210 nan 0.000 0.484 227 D N 1.210 121.647 120.400 0.061 0.000 2.347 227 D HA 0.002 4.642 4.640 0.000 0.000 0.213 227 D C 0.506 176.914 176.300 0.180 0.000 0.985 227 D CA 0.316 54.389 54.000 0.122 0.000 0.879 227 D CB -0.011 40.833 40.800 0.073 0.000 0.919 227 D HN 0.481 nan 8.370 nan 0.000 0.526 228 E N 0.537 120.801 120.200 0.106 0.000 2.442 228 E HA 0.366 4.716 4.350 0.000 0.000 0.262 228 E C 0.698 177.366 176.600 0.112 0.000 1.004 228 E CA 0.333 56.797 56.400 0.108 0.000 0.928 228 E CB 0.868 30.599 29.700 0.051 0.000 0.937 228 E HN 0.193 nan 8.360 nan 0.000 0.446 229 G N 2.387 111.272 108.800 0.141 0.000 2.356 229 G HA2 -0.047 3.913 3.960 0.000 0.000 0.288 229 G HA3 -0.047 3.913 3.960 0.000 0.000 0.288 229 G C -1.395 173.561 174.900 0.094 0.000 1.302 229 G CA -0.958 44.163 45.100 0.035 0.000 0.887 229 G HN 0.436 nan 8.290 nan 0.000 0.521 230 N N 0.294 118.958 118.700 -0.060 0.000 2.425 230 N HA 0.524 5.264 4.740 0.000 0.000 0.268 230 N C -1.339 174.271 175.510 0.166 0.000 0.991 230 N CA -0.008 53.069 53.050 0.045 0.000 0.931 230 N CB 1.464 39.778 38.487 -0.289 0.000 1.130 230 N HN 0.413 nan 8.380 nan 0.000 0.493 231 Y N 0.988 121.493 120.300 0.343 0.000 2.446 231 Y HA 0.401 4.951 4.550 0.000 0.000 0.338 231 Y C 0.510 176.653 175.900 0.404 0.000 1.055 231 Y CA -0.847 57.504 58.100 0.419 0.000 1.101 231 Y CB 1.924 40.593 38.460 0.347 0.000 1.221 231 Y HN 0.368 nan 8.280 nan 0.000 0.460 232 K N 0.824 121.449 120.400 0.375 0.000 2.557 232 K HA 0.727 5.047 4.320 0.000 0.000 0.261 232 K C -1.628 174.779 176.600 -0.323 0.000 0.932 232 K CA -0.829 55.387 56.287 -0.118 0.000 0.829 232 K CB 1.141 33.266 32.500 -0.625 0.000 1.358 232 K HN 0.750 nan 8.250 nan 0.000 0.430 233 c N 1.216 119.408 118.600 -0.681 0.000 2.454 233 c HA 0.851 5.422 4.570 0.000 0.000 0.336 233 c C -0.026 173.836 174.090 -0.380 0.000 1.189 233 c CA -0.855 54.960 56.329 -0.857 0.000 1.877 233 c CB -0.370 41.257 42.510 -1.471 0.000 2.348 233 c HN 0.822 nan 8.230 nan 0.000 0.508 234 I N 1.728 122.151 120.570 -0.246 0.000 2.689 234 I HA 0.709 4.879 4.170 0.000 0.000 0.299 234 I C 0.249 176.339 176.117 -0.044 0.000 1.059 234 I CA -0.561 60.701 61.300 -0.064 0.000 1.055 234 I CB 1.985 39.941 38.000 -0.074 0.000 1.243 234 I HN 1.013 nan 8.210 nan 0.000 0.425 235 A N 4.869 127.681 122.820 -0.014 0.000 2.401 235 A HA 0.896 5.216 4.320 0.000 0.000 0.310 235 A C -1.158 176.381 177.584 -0.075 0.000 1.075 235 A CA -0.423 51.559 52.037 -0.092 0.000 0.746 235 A CB 1.879 20.744 19.000 -0.224 0.000 1.277 235 A HN 0.754 nan 8.150 nan 0.000 0.425 236 Q N 0.722 120.479 119.800 -0.071 0.000 2.545 236 Q HA 0.577 4.917 4.340 0.000 0.000 0.273 236 Q C -1.466 174.504 176.000 -0.049 0.000 0.975 236 Q CA -0.879 54.891 55.803 -0.055 0.000 0.876 236 Q CB 1.324 30.040 28.738 -0.036 0.000 1.472 236 Q HN 0.853 nan 8.270 nan 0.000 0.389 237 N N 1.096 119.768 118.700 -0.046 0.000 3.418 237 N HA 0.381 5.121 4.740 0.000 0.000 0.316 237 N C 0.279 175.768 175.510 -0.034 0.000 1.601 237 N CA -0.866 52.160 53.050 -0.040 0.000 0.805 237 N CB 0.065 38.524 38.487 -0.046 0.000 1.873 237 N HN 0.630 nan 8.380 nan 0.000 0.615 238 L N -0.153 121.051 121.223 -0.032 0.000 2.034 238 L HA -0.217 4.123 4.340 0.000 0.000 0.217 238 L C 2.108 178.960 176.870 -0.031 0.000 1.077 238 L CA 1.800 56.623 54.840 -0.029 0.000 0.769 238 L CB -0.953 41.087 42.059 -0.032 0.000 0.890 238 L HN 0.387 nan 8.230 nan 0.000 0.435 239 V N -0.753 119.139 119.914 -0.037 0.000 2.380 239 V HA -0.139 3.981 4.120 0.000 0.000 0.251 239 V C 1.352 177.426 176.094 -0.032 0.000 1.063 239 V CA 1.794 64.072 62.300 -0.037 0.000 1.055 239 V CB -1.308 30.488 31.823 -0.045 0.000 0.657 239 V HN 0.743 nan 8.190 nan 0.000 0.455 240 G N -1.794 106.986 108.800 -0.033 0.000 2.439 240 G HA2 0.229 4.189 3.960 0.000 0.000 0.186 240 G HA3 0.229 4.189 3.960 0.000 0.000 0.186 240 G C -0.718 174.164 174.900 -0.030 0.000 1.260 240 G CA 0.104 45.188 45.100 -0.027 0.000 1.020 240 G HN 0.097 nan 8.290 nan 0.000 0.470 241 T N 0.231 114.771 114.554 -0.024 0.000 2.907 241 T HA 0.790 5.140 4.350 0.000 0.000 0.292 241 T C -0.966 173.730 174.700 -0.006 0.000 1.043 241 T CA -0.406 61.682 62.100 -0.020 0.000 1.003 241 T CB 1.932 70.793 68.868 -0.012 0.000 1.084 241 T HN 0.556 nan 8.240 nan 0.000 0.483 242 R N 1.748 122.255 120.500 0.012 0.000 2.538 242 R HA 0.478 4.819 4.340 0.000 0.000 0.292 242 R C -1.065 175.388 176.300 0.256 0.000 1.008 242 R CA -0.533 55.627 56.100 0.100 0.000 0.896 242 R CB 1.347 31.626 30.300 -0.036 0.000 1.187 242 R HN 0.583 nan 8.270 nan 0.000 0.440 243 E N 1.011 121.334 120.200 0.205 0.000 2.187 243 E HA 0.374 4.724 4.350 0.000 0.000 0.268 243 E C -0.555 175.846 176.600 -0.332 0.000 0.896 243 E CA -0.717 55.679 56.400 -0.008 0.000 0.766 243 E CB 2.017 31.654 29.700 -0.105 0.000 1.142 243 E HN 0.657 nan 8.360 nan 0.000 0.408 244 S N 1.351 116.609 115.700 -0.737 0.000 2.632 244 S HA 0.377 4.847 4.470 0.000 0.000 0.267 244 S C 0.439 174.740 174.600 -0.497 0.000 1.276 244 S CA -0.873 56.748 58.200 -0.964 0.000 0.998 244 S CB 1.129 63.714 63.200 -1.025 0.000 0.953 244 S HN 0.448 nan 8.310 nan 0.000 0.547 245 S N 0.195 115.685 115.700 -0.350 0.000 2.634 245 S HA 0.350 4.820 4.470 0.000 0.000 0.261 245 S C -0.622 173.896 174.600 -0.137 0.000 1.271 245 S CA -0.693 57.392 58.200 -0.191 0.000 0.985 245 S CB -0.330 62.818 63.200 -0.087 0.000 0.968 245 S HN 0.687 nan 8.310 nan 0.000 0.568 246 Y N 0.253 120.533 120.300 -0.034 0.000 2.309 246 Y HA 0.476 5.026 4.550 0.000 0.000 0.327 246 Y C 0.658 176.585 175.900 0.044 0.000 1.172 246 Y CA -0.056 58.054 58.100 0.018 0.000 1.280 246 Y CB 0.835 39.305 38.460 0.017 0.000 1.234 246 Y HN 0.904 nan 8.280 nan 0.000 0.512 247 A N 2.441 125.453 122.820 0.321 0.000 2.355 247 A HA 0.784 5.105 4.320 0.000 0.000 0.317 247 A C -0.815 176.912 177.584 0.239 0.000 1.094 247 A CA -0.870 51.299 52.037 0.219 0.000 0.764 247 A CB 0.803 19.916 19.000 0.188 0.000 1.230 247 A HN 0.693 nan 8.150 nan 0.000 0.448 248 K N 1.508 121.998 120.400 0.150 0.000 2.234 248 K HA 0.623 4.943 4.320 0.000 0.000 0.277 248 K C -0.828 175.839 176.600 0.111 0.000 1.038 248 K CA -0.473 55.894 56.287 0.132 0.000 0.888 248 K CB 0.946 33.489 32.500 0.070 0.000 1.091 248 K HN 1.150 nan 8.250 nan 0.000 0.467 249 L N 3.859 125.173 121.223 0.152 0.000 2.255 249 L HA 0.540 4.880 4.340 0.000 0.000 0.289 249 L C -0.633 176.275 176.870 0.064 0.000 1.046 249 L CA -0.863 54.020 54.840 0.070 0.000 0.816 249 L CB 0.408 42.478 42.059 0.018 0.000 1.197 249 L HN 0.663 nan 8.230 nan 0.000 0.427 250 I N 5.886 126.473 120.570 0.029 0.000 2.339 250 I HA 0.293 4.464 4.170 0.000 0.000 0.290 250 I C -0.499 175.624 176.117 0.009 0.000 0.994 250 I CA -0.935 60.378 61.300 0.022 0.000 1.191 250 I CB 1.750 39.760 38.000 0.016 0.000 1.343 250 I HN 0.205 nan 8.210 nan 0.000 0.458 251 V N 6.299 126.220 119.914 0.011 0.000 2.322 251 V HA 0.170 4.290 4.120 0.000 0.000 0.258 251 V C 0.318 176.414 176.094 0.002 0.000 1.074 251 V CA -0.429 61.873 62.300 0.003 0.000 0.909 251 V CB 0.536 32.362 31.823 0.006 0.000 1.090 251 V HN 0.719 nan 8.190 nan 0.000 0.486 252 Q N 3.086 122.885 119.800 -0.001 0.000 2.500 252 Q HA 0.783 5.123 4.340 0.000 0.000 0.215 252 Q C -0.136 175.863 176.000 -0.002 0.000 1.062 252 Q CA 0.778 56.580 55.803 -0.001 0.000 0.996 252 Q CB 1.448 30.184 28.738 -0.002 0.000 1.239 252 Q HN 0.834 nan 8.270 nan 0.000 0.578 253 V N 0.000 119.913 119.914 -0.002 0.000 2.409 253 V HA 0.000 4.120 4.120 0.000 0.000 0.244 253 V CA 0.000 nan 62.300 nan 0.000 1.235 253 V CB 0.000 nan 31.823 nan 0.000 1.184 253 V HN 0.000 nan 8.190 nan 0.000 0.556