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 3ob0_1_M DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLIL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ITSSTYRDYA DAVKGRFTVS RDDLEDFVYL QMRVEDTAIY YcARKGSDRF DATA SEQUENCE DAWGPGTVVT VSPASTKGPS VFPLAPSXXX XXXXGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.619 176.600 0.031 0.000 1.382 1 E CA 0.000 56.412 56.400 0.020 0.000 0.976 1 E CB 0.000 29.712 29.700 0.020 0.000 0.812 2 V N 3.168 123.091 119.914 0.016 0.000 2.557 2 V HA 0.025 4.148 4.120 0.005 0.000 0.301 2 V C 0.143 176.270 176.094 0.054 0.000 1.026 2 V CA 1.185 63.500 62.300 0.026 0.000 1.137 2 V CB 0.288 32.023 31.823 -0.147 0.000 0.917 2 V HN 0.235 nan 8.190 nan 0.000 0.484 3 Q N 4.439 124.317 119.800 0.131 0.000 2.433 3 Q HA 0.818 5.161 4.340 0.005 0.000 0.279 3 Q C -1.542 174.549 176.000 0.152 0.000 1.105 3 Q CA -0.850 55.019 55.803 0.109 0.000 0.815 3 Q CB 2.751 31.533 28.738 0.073 0.000 1.403 3 Q HN 0.541 nan 8.270 nan 0.000 0.435 4 L N 0.730 122.014 121.223 0.101 0.000 2.455 4 L HA 0.617 4.960 4.340 0.005 0.000 0.264 4 L C -1.420 175.478 176.870 0.047 0.000 0.968 4 L CA -0.635 54.242 54.840 0.063 0.000 0.827 4 L CB 2.478 44.560 42.059 0.039 0.000 1.317 4 L HN 0.357 nan 8.230 nan 0.000 0.407 5 V N 1.697 121.626 119.914 0.025 0.000 2.447 5 V HA 0.417 4.540 4.120 0.005 0.000 0.292 5 V C -0.602 175.520 176.094 0.047 0.000 1.021 5 V CA -0.795 61.532 62.300 0.044 0.000 0.850 5 V CB 1.605 33.458 31.823 0.050 0.000 1.005 5 V HN 0.672 nan 8.190 nan 0.000 0.426 6 E N 2.078 122.315 120.200 0.063 0.000 2.331 6 E HA 0.693 5.046 4.350 0.005 0.000 0.272 6 E C -0.244 176.418 176.600 0.104 0.000 1.036 6 E CA -0.035 56.436 56.400 0.118 0.000 0.864 6 E CB 1.425 31.238 29.700 0.189 0.000 1.035 6 E HN 0.571 nan 8.360 nan 0.000 0.408 7 S N 0.280 116.044 115.700 0.106 0.000 2.595 7 S HA 0.682 5.155 4.470 0.005 0.000 0.281 7 S C 0.306 174.924 174.600 0.031 0.000 1.117 7 S CA -0.126 58.104 58.200 0.051 0.000 0.873 7 S CB 1.655 64.868 63.200 0.021 0.000 1.108 7 S HN 0.824 nan 8.310 nan 0.000 0.477 8 G N 0.878 109.676 108.800 -0.004 0.000 2.184 8 G HA2 -0.105 3.858 3.960 0.005 0.000 0.206 8 G HA3 -0.105 3.858 3.960 0.005 0.000 0.206 8 G C 0.499 175.360 174.900 -0.066 0.000 0.995 8 G CA -0.052 45.025 45.100 -0.038 0.000 0.651 8 G HN 1.108 nan 8.290 nan 0.000 0.511 9 G N -0.493 108.279 108.800 -0.047 0.000 2.712 9 G HA2 0.726 4.689 3.960 0.005 0.000 0.258 9 G HA3 0.726 4.689 3.960 0.005 0.000 0.258 9 G C 0.806 175.674 174.900 -0.054 0.000 1.241 9 G CA 1.213 46.277 45.100 -0.059 0.000 0.923 9 G HN 1.896 nan 8.290 nan 0.000 0.548 10 G N -1.971 106.801 108.800 -0.047 0.000 2.340 10 G HA2 0.383 4.346 3.960 0.005 0.000 0.282 10 G HA3 0.383 4.346 3.960 0.005 0.000 0.282 10 G C -1.575 173.301 174.900 -0.039 0.000 1.312 10 G CA -0.347 44.728 45.100 -0.040 0.000 0.942 10 G HN 1.146 nan 8.290 nan 0.000 0.495 11 L N 0.628 121.827 121.223 -0.040 0.000 2.307 11 L HA 0.792 5.135 4.340 0.005 0.000 0.282 11 L C 0.302 177.142 176.870 -0.050 0.000 1.051 11 L CA -0.472 54.345 54.840 -0.038 0.000 0.804 11 L CB 1.545 43.581 42.059 -0.038 0.000 1.197 11 L HN 1.209 nan 8.230 nan 0.000 0.431 12 V N 1.457 121.347 119.914 -0.040 0.000 2.888 12 V HA 0.623 4.746 4.120 0.005 0.000 0.309 12 V C -0.419 175.664 176.094 -0.019 0.000 1.114 12 V CA -1.234 61.042 62.300 -0.039 0.000 0.940 12 V CB 1.627 33.424 31.823 -0.044 0.000 1.021 12 V HN 0.575 nan 8.190 nan 0.000 0.426 13 K N 2.078 122.471 120.400 -0.013 0.000 2.168 13 K HA 0.733 5.056 4.320 0.005 0.000 0.258 13 K C 0.450 177.075 176.600 0.042 0.000 1.010 13 K CA 0.504 56.801 56.287 0.017 0.000 0.929 13 K CB 0.998 33.522 32.500 0.039 0.000 0.998 13 K HN 1.185 nan 8.250 nan 0.000 0.479 14 A N 1.036 123.888 122.820 0.054 0.000 2.520 14 A HA 0.433 4.756 4.320 0.005 0.000 0.245 14 A C 1.179 178.804 177.584 0.068 0.000 1.072 14 A CA 0.730 52.802 52.037 0.058 0.000 0.761 14 A CB -0.842 18.192 19.000 0.055 0.000 1.004 14 A HN 0.883 nan 8.150 nan 0.000 0.499 15 G N 1.493 110.330 108.800 0.061 0.000 2.195 15 G HA2 -0.030 3.933 3.960 0.005 0.000 0.246 15 G HA3 -0.030 3.933 3.960 0.005 0.000 0.246 15 G C 0.983 175.916 174.900 0.054 0.000 0.984 15 G CA 0.519 45.654 45.100 0.059 0.000 0.633 15 G HN 1.836 nan 8.290 nan 0.000 0.525 16 G N -0.375 108.455 108.800 0.051 0.000 2.525 16 G HA2 0.596 4.559 3.960 0.005 0.000 0.276 16 G HA3 0.596 4.559 3.960 0.005 0.000 0.276 16 G C 0.066 174.964 174.900 -0.003 0.000 1.388 16 G CA 0.797 45.918 45.100 0.035 0.000 1.050 16 G HN 1.182 nan 8.290 nan 0.000 0.520 17 S N -1.599 114.083 115.700 -0.031 0.000 2.564 17 S HA 0.650 5.123 4.470 0.005 0.000 0.274 17 S C -1.372 173.160 174.600 -0.113 0.000 1.124 17 S CA -0.401 57.750 58.200 -0.081 0.000 0.869 17 S CB 1.955 65.115 63.200 -0.066 0.000 1.105 17 S HN 0.828 nan 8.310 nan 0.000 0.472 18 L N 1.907 123.021 121.223 -0.183 0.000 2.592 18 L HA 0.660 5.003 4.340 0.005 0.000 0.258 18 L C -2.375 174.333 176.870 -0.270 0.000 0.926 18 L CA -0.354 54.366 54.840 -0.201 0.000 0.885 18 L CB 1.297 43.230 42.059 -0.210 0.000 1.380 18 L HN 0.655 nan 8.230 nan 0.000 0.415 19 I N 4.920 125.365 120.570 -0.208 0.000 2.404 19 I HA 0.539 4.712 4.170 0.005 0.000 0.293 19 I C -0.686 175.325 176.117 -0.177 0.000 0.992 19 I CA -0.283 60.899 61.300 -0.196 0.000 1.149 19 I CB 1.612 39.547 38.000 -0.109 0.000 1.315 19 I HN 0.379 nan 8.210 nan 0.000 0.446 20 L N 4.864 125.939 121.223 -0.245 0.000 2.329 20 L HA 0.691 5.034 4.340 0.005 0.000 0.279 20 L C 0.062 176.940 176.870 0.013 0.000 1.014 20 L CA -0.526 54.204 54.840 -0.184 0.000 0.814 20 L CB 1.936 43.734 42.059 -0.435 0.000 1.257 20 L HN 0.736 nan 8.230 nan 0.000 0.424 21 S N 1.724 117.496 115.700 0.120 0.000 2.503 21 S HA 0.568 5.041 4.470 0.005 0.000 0.301 21 S C -0.912 173.796 174.600 0.180 0.000 1.087 21 S CA -0.673 57.545 58.200 0.030 0.000 1.042 21 S CB 1.904 64.994 63.200 -0.184 0.000 1.043 21 S HN 0.739 nan 8.310 nan 0.000 0.489 22 c N 3.708 122.379 118.600 0.118 0.000 2.364 22 c HA 0.890 5.463 4.570 0.005 0.000 0.324 22 c C 0.511 174.656 174.090 0.091 0.000 1.234 22 c CA 0.186 56.535 56.329 0.033 0.000 1.417 22 c CB -0.229 42.132 42.510 -0.249 0.000 2.101 22 c HN 1.145 nan 8.230 nan 0.000 0.466 23 G N 4.289 113.157 108.800 0.113 0.000 2.420 23 G HA2 0.725 4.688 3.960 0.005 0.000 0.331 23 G HA3 0.725 4.688 3.960 0.005 0.000 0.331 23 G C -0.649 174.193 174.900 -0.096 0.000 1.168 23 G CA -0.019 45.134 45.100 0.089 0.000 0.936 23 G HN 1.669 nan 8.290 nan 0.000 0.479 24 V N -1.411 118.343 119.914 -0.268 0.000 3.126 24 V HA 0.969 5.092 4.120 0.005 0.000 0.314 24 V C -0.214 175.734 176.094 -0.243 0.000 1.138 24 V CA -0.920 61.216 62.300 -0.273 0.000 1.034 24 V CB 1.745 33.234 31.823 -0.558 0.000 1.075 24 V HN 0.781 nan 8.190 nan 0.000 0.442 25 S N 1.327 116.952 115.700 -0.125 0.000 2.546 25 S HA 0.586 5.059 4.470 0.005 0.000 0.274 25 S C -0.382 174.257 174.600 0.065 0.000 1.121 25 S CA -0.414 57.752 58.200 -0.056 0.000 0.887 25 S CB 1.356 64.554 63.200 -0.002 0.000 1.094 25 S HN 1.073 nan 8.310 nan 0.000 0.474 26 N N 0.743 119.462 118.700 0.033 0.000 2.747 26 N HA -0.182 4.561 4.740 0.005 0.000 0.249 26 N C -0.606 175.042 175.510 0.230 0.000 1.107 26 N CA 1.739 54.848 53.050 0.098 0.000 0.707 26 N CB -1.627 36.913 38.487 0.088 0.000 1.054 26 N HN 0.762 nan 8.380 nan 0.000 0.555 27 F N -2.875 117.030 119.950 -0.076 0.000 2.793 27 F HA 0.580 5.110 4.527 0.005 0.000 0.316 27 F C -1.385 174.360 175.800 -0.092 0.000 1.147 27 F CA -1.301 56.654 58.000 -0.076 0.000 0.930 27 F CB 0.853 39.784 39.000 -0.115 0.000 1.277 27 F HN -0.296 nan 8.300 nan 0.000 0.443 28 R N 2.633 123.077 120.500 -0.093 0.000 2.474 28 R HA 0.488 4.831 4.340 0.005 0.000 0.295 28 R C 0.428 176.653 176.300 -0.126 0.000 0.980 28 R CA -0.801 55.172 56.100 -0.213 0.000 0.934 28 R CB 1.662 31.926 30.300 -0.059 0.000 1.101 28 R HN 1.010 nan 8.270 nan 0.000 0.469 29 I N 1.582 122.002 120.570 -0.250 0.000 2.315 29 I HA -0.324 3.849 4.170 0.005 0.000 0.248 29 I C 2.081 178.260 176.117 0.102 0.000 1.117 29 I CA 1.551 62.803 61.300 -0.080 0.000 1.404 29 I CB -0.095 37.795 38.000 -0.184 0.000 1.071 29 I HN 0.797 nan 8.210 nan 0.000 0.419 30 S N 1.295 117.024 115.700 0.049 0.000 2.425 30 S HA -0.404 4.069 4.470 0.005 0.000 0.256 30 S C 2.023 176.663 174.600 0.067 0.000 1.101 30 S CA 1.790 60.020 58.200 0.049 0.000 1.188 30 S CB -1.190 62.025 63.200 0.026 0.000 1.085 30 S HN 0.478 nan 8.310 nan 0.000 0.439 31 A N 1.297 124.169 122.820 0.086 0.000 2.275 31 A HA 0.277 4.600 4.320 0.005 0.000 0.212 31 A C 0.693 178.217 177.584 -0.100 0.000 1.201 31 A CA -0.282 51.745 52.037 -0.018 0.000 0.843 31 A CB -0.315 18.638 19.000 -0.077 0.000 0.873 31 A HN 0.739 nan 8.150 nan 0.000 0.492 32 H N 0.086 119.185 119.070 0.048 0.000 2.463 32 H HA 0.251 4.810 4.556 0.005 0.000 0.332 32 H C -0.467 174.869 175.328 0.012 0.000 1.127 32 H CA -0.103 55.965 56.048 0.033 0.000 1.238 32 H CB 1.158 30.962 29.762 0.070 0.000 1.478 32 H HN 0.056 nan 8.280 nan 0.000 0.499 33 T N 5.026 119.640 114.554 0.100 0.000 2.727 33 T HA 0.126 4.479 4.350 0.005 0.000 0.295 33 T C 0.747 175.446 174.700 -0.001 0.000 0.915 33 T CA -0.625 61.510 62.100 0.059 0.000 1.066 33 T CB -0.075 68.827 68.868 0.057 0.000 0.891 33 T HN 0.202 nan 8.240 nan 0.000 0.516 34 M N 3.858 123.456 119.600 -0.004 0.000 2.216 34 M HA 0.406 4.889 4.480 0.005 0.000 0.356 34 M C 0.100 176.328 176.300 -0.121 0.000 1.205 34 M CA -0.561 54.677 55.300 -0.103 0.000 1.122 34 M CB 0.443 32.998 32.600 -0.074 0.000 1.571 34 M HN 0.476 nan 8.290 nan 0.000 0.464 35 N N 1.224 119.742 118.700 -0.304 0.000 2.262 35 N HA 0.615 5.358 4.740 0.005 0.000 0.295 35 N C -1.821 173.518 175.510 -0.284 0.000 1.161 35 N CA -0.533 52.390 53.050 -0.212 0.000 0.767 35 N CB 1.690 39.934 38.487 -0.406 0.000 1.499 35 N HN 0.488 nan 8.380 nan 0.000 0.476 36 W N 0.760 122.023 121.300 -0.063 0.000 2.632 36 W HA 0.721 5.384 4.660 0.005 0.000 0.328 36 W C -0.875 175.687 176.519 0.071 0.000 1.044 36 W CA -0.587 56.781 57.345 0.038 0.000 1.225 36 W CB 1.339 30.863 29.460 0.107 0.000 1.396 36 W HN 0.030 nan 8.180 nan 0.000 0.499 37 V N 3.438 123.627 119.914 0.459 0.000 2.925 37 V HA 0.639 4.762 4.120 0.005 0.000 0.311 37 V C -0.397 175.958 176.094 0.435 0.000 1.104 37 V CA -1.466 61.105 62.300 0.451 0.000 0.954 37 V CB 2.082 34.275 31.823 0.616 0.000 1.022 37 V HN 0.571 nan 8.190 nan 0.000 0.427 38 R N 2.420 123.039 120.500 0.199 0.000 2.750 38 R HA 0.757 5.100 4.340 0.005 0.000 0.281 38 R C -0.799 175.584 176.300 0.137 0.000 0.972 38 R CA -0.978 55.088 56.100 -0.056 0.000 0.912 38 R CB 2.386 32.231 30.300 -0.757 0.000 1.187 38 R HN 0.647 nan 8.270 nan 0.000 0.464 39 R N 2.824 123.447 120.500 0.205 0.000 2.247 39 R HA 0.204 4.547 4.340 0.005 0.000 0.329 39 R C -0.147 176.200 176.300 0.079 0.000 1.014 39 R CA -0.594 55.623 56.100 0.195 0.000 0.907 39 R CB 1.068 31.562 30.300 0.323 0.000 1.146 39 R HN 0.637 nan 8.270 nan 0.000 0.499 40 V N 3.180 123.125 119.914 0.051 0.000 2.715 40 V HA 0.228 4.351 4.120 0.005 0.000 0.299 40 V C -1.757 174.365 176.094 0.047 0.000 1.054 40 V CA -1.423 60.901 62.300 0.041 0.000 1.077 40 V CB 1.035 32.881 31.823 0.038 0.000 0.972 40 V HN 0.655 nan 8.190 nan 0.000 0.484 41 P HA -0.131 nan 4.420 nan 0.000 0.218 41 P C 1.714 179.035 177.300 0.034 0.000 1.150 41 P CA 2.090 65.215 63.100 0.040 0.000 0.841 41 P CB -0.130 31.593 31.700 0.039 0.000 0.784 42 G N -1.611 107.208 108.800 0.032 0.000 2.485 42 G HA2 -0.076 3.887 3.960 0.005 0.000 0.221 42 G HA3 -0.076 3.887 3.960 0.005 0.000 0.221 42 G C 1.303 176.217 174.900 0.024 0.000 1.115 42 G CA 1.353 46.469 45.100 0.026 0.000 0.751 42 G HN 0.505 nan 8.290 nan 0.000 0.567 43 G N -1.713 107.104 108.800 0.028 0.000 2.617 43 G HA2 0.070 4.033 3.960 0.005 0.000 0.197 43 G HA3 0.070 4.033 3.960 0.005 0.000 0.197 43 G C 0.833 175.745 174.900 0.021 0.000 1.017 43 G CA 0.242 45.356 45.100 0.023 0.000 0.713 43 G HN 1.134 nan 8.290 nan 0.000 0.481 44 G N 0.028 108.843 108.800 0.025 0.000 2.651 44 G HA2 0.580 4.543 3.960 0.005 0.000 0.260 44 G HA3 0.580 4.543 3.960 0.005 0.000 0.260 44 G C -0.094 174.833 174.900 0.045 0.000 1.216 44 G CA -0.369 44.747 45.100 0.026 0.000 0.913 44 G HN 0.697 nan 8.290 nan 0.000 0.535 45 L N -0.114 121.142 121.223 0.054 0.000 2.334 45 L HA 0.460 4.803 4.340 0.005 0.000 0.276 45 L C -0.135 176.816 176.870 0.134 0.000 1.014 45 L CA -0.502 54.398 54.840 0.101 0.000 0.815 45 L CB 1.989 44.108 42.059 0.100 0.000 1.268 45 L HN 0.493 nan 8.230 nan 0.000 0.428 46 E N 1.936 122.232 120.200 0.159 0.000 2.185 46 E HA 0.117 4.470 4.350 0.005 0.000 0.261 46 E C -1.460 175.295 176.600 0.257 0.000 0.879 46 E CA -0.708 55.798 56.400 0.177 0.000 0.756 46 E CB 1.992 31.753 29.700 0.101 0.000 1.152 46 E HN 0.432 nan 8.360 nan 0.000 0.416 47 W N 5.064 126.458 121.300 0.158 0.000 2.264 47 W HA 0.079 4.742 4.660 0.005 0.000 0.331 47 W C -0.300 176.339 176.519 0.199 0.000 1.364 47 W CA 0.099 57.573 57.345 0.215 0.000 1.253 47 W CB 0.529 30.104 29.460 0.192 0.000 1.215 47 W HN 0.320 nan 8.180 nan 0.000 0.561 48 V N 5.090 124.686 119.914 -0.530 0.000 2.543 48 V HA 0.413 4.536 4.120 0.005 0.000 0.232 48 V C 0.937 176.405 176.094 -1.043 0.000 1.087 48 V CA 1.033 63.033 62.300 -0.500 0.000 1.113 48 V CB -1.078 30.769 31.823 0.039 0.000 0.779 48 V HN 0.706 nan 8.190 nan 0.000 0.495 49 A N -0.419 121.945 122.820 -0.760 0.000 2.479 49 A HA 0.824 5.147 4.320 0.005 0.000 0.296 49 A C -0.606 176.878 177.584 -0.167 0.000 1.121 49 A CA 0.072 51.759 52.037 -0.584 0.000 0.743 49 A CB 1.949 20.827 19.000 -0.202 0.000 1.323 49 A HN 0.446 nan 8.150 nan 0.000 0.415 50 S N 0.245 115.980 115.700 0.059 0.000 2.548 50 S HA 0.731 5.204 4.470 0.005 0.000 0.276 50 S C -0.940 173.726 174.600 0.109 0.000 1.129 50 S CA -0.447 57.915 58.200 0.270 0.000 0.931 50 S CB 0.908 64.429 63.200 0.534 0.000 1.068 50 S HN 1.259 nan 8.310 nan 0.000 0.480 51 I N 1.865 122.505 120.570 0.115 0.000 3.294 51 I HA 0.580 4.753 4.170 0.005 0.000 0.311 51 I C -0.241 175.943 176.117 0.111 0.000 1.111 51 I CA -0.602 60.762 61.300 0.107 0.000 0.976 51 I CB 2.324 40.394 38.000 0.117 0.000 1.260 51 I HN 0.656 nan 8.210 nan 0.000 0.474 52 T N 1.859 116.450 114.554 0.062 0.000 2.749 52 T HA 0.232 4.585 4.350 0.005 0.000 0.295 52 T C 0.253 174.955 174.700 0.004 0.000 0.936 52 T CA 0.817 62.938 62.100 0.034 0.000 1.060 52 T CB 0.029 68.912 68.868 0.026 0.000 0.904 52 T HN 0.931 nan 8.240 nan 0.000 0.500 53 S N 2.955 118.662 115.700 0.012 0.000 3.581 53 S HA -0.244 4.229 4.470 0.005 0.000 0.354 53 S C 0.741 175.334 174.600 -0.011 0.000 1.059 53 S CA 0.741 58.942 58.200 0.002 0.000 1.060 53 S CB -2.710 60.485 63.200 -0.009 0.000 0.908 53 S HN 1.282 nan 8.310 nan 0.000 0.475 54 S N -1.797 113.908 115.700 0.010 0.000 3.445 54 S HA -0.278 4.195 4.470 0.005 0.000 0.319 54 S C 1.443 176.018 174.600 -0.042 0.000 1.209 54 S CA 1.484 59.695 58.200 0.018 0.000 0.934 54 S CB -2.496 60.729 63.200 0.041 0.000 0.999 54 S HN 1.106 nan 8.310 nan 0.000 0.582 55 T N -0.500 113.966 114.554 -0.147 0.000 2.652 55 T HA -0.076 4.277 4.350 0.005 0.000 0.267 55 T C 0.637 175.067 174.700 -0.449 0.000 1.039 55 T CA 1.532 63.391 62.100 -0.402 0.000 1.153 55 T CB -0.171 68.297 68.868 -0.666 0.000 0.863 55 T HN 0.664 nan 8.240 nan 0.000 0.428 56 Y N 0.326 120.664 120.300 0.063 0.000 2.425 56 Y HA 0.613 5.166 4.550 0.005 0.000 0.344 56 Y C 0.105 176.053 175.900 0.079 0.000 0.969 56 Y CA -1.427 56.717 58.100 0.073 0.000 1.052 56 Y CB 1.599 40.098 38.460 0.064 0.000 1.215 56 Y HN -0.212 nan 8.280 nan 0.000 0.451 57 R N 2.206 122.852 120.500 0.244 0.000 2.451 57 R HA 0.390 4.733 4.340 0.005 0.000 0.307 57 R C -1.820 174.543 176.300 0.106 0.000 0.965 57 R CA -0.752 55.425 56.100 0.128 0.000 0.865 57 R CB 1.491 31.899 30.300 0.180 0.000 1.174 57 R HN 0.647 nan 8.270 nan 0.000 0.455 58 D N 1.510 121.907 120.400 -0.004 0.000 2.248 58 D HA 0.378 5.021 4.640 0.005 0.000 0.246 58 D C -1.022 175.223 176.300 -0.092 0.000 1.027 58 D CA -0.108 53.996 54.000 0.173 0.000 0.853 58 D CB 1.234 42.271 40.800 0.395 0.000 1.243 58 D HN 0.244 nan 8.370 nan 0.000 0.462 59 Y N 0.113 120.560 120.300 0.245 0.000 2.570 59 Y HA 0.635 5.188 4.550 0.005 0.000 0.345 59 Y C 0.244 176.138 175.900 -0.010 0.000 1.014 59 Y CA -1.544 56.522 58.100 -0.057 0.000 1.063 59 Y CB 1.443 39.884 38.460 -0.032 0.000 1.272 59 Y HN 0.380 nan 8.280 nan 0.000 0.477 60 A N 1.168 123.922 122.820 -0.111 0.000 2.425 60 A HA 0.155 4.478 4.320 0.005 0.000 0.249 60 A C 0.839 178.467 177.584 0.073 0.000 1.084 60 A CA -0.287 51.795 52.037 0.074 0.000 0.781 60 A CB 0.057 19.025 19.000 -0.053 0.000 1.019 60 A HN 0.923 nan 8.150 nan 0.000 0.490 61 D N 2.173 122.641 120.400 0.115 0.000 2.133 61 D HA -0.257 4.386 4.640 0.005 0.000 0.192 61 D C 2.132 178.426 176.300 -0.009 0.000 1.001 61 D CA 2.079 56.117 54.000 0.063 0.000 0.844 61 D CB -0.269 40.574 40.800 0.071 0.000 0.944 61 D HN 0.687 nan 8.370 nan 0.000 0.447 62 A N 1.113 123.910 122.820 -0.038 0.000 1.902 62 A HA -0.147 4.176 4.320 0.005 0.000 0.217 62 A C 2.508 179.973 177.584 -0.198 0.000 1.181 62 A CA 2.138 54.123 52.037 -0.087 0.000 0.623 62 A CB -0.798 18.159 19.000 -0.072 0.000 0.818 62 A HN 0.268 nan 8.150 nan 0.000 0.443 63 V N -2.182 117.535 119.914 -0.328 0.000 3.306 63 V HA 0.129 4.252 4.120 0.005 0.000 0.264 63 V C 0.833 176.689 176.094 -0.397 0.000 1.149 63 V CA 0.747 62.639 62.300 -0.679 0.000 1.143 63 V CB -0.974 30.144 31.823 -1.175 0.000 0.767 63 V HN 0.374 nan 8.190 nan 0.000 0.476 64 K N 1.115 121.399 120.400 -0.193 0.000 2.448 64 K HA 0.379 4.702 4.320 0.005 0.000 0.278 64 K C 1.276 177.774 176.600 -0.170 0.000 1.009 64 K CA 0.959 57.149 56.287 -0.161 0.000 0.995 64 K CB 0.262 32.742 32.500 -0.034 0.000 0.917 64 K HN 0.725 nan 8.250 nan 0.000 0.481 65 G N 3.091 111.754 108.800 -0.228 0.000 2.155 65 G HA2 -0.303 3.660 3.960 0.005 0.000 0.257 65 G HA3 -0.303 3.660 3.960 0.005 0.000 0.257 65 G C 0.599 175.448 174.900 -0.085 0.000 0.983 65 G CA 0.682 45.695 45.100 -0.144 0.000 0.676 65 G HN 0.768 nan 8.290 nan 0.000 0.528 66 R N -2.049 118.418 120.500 -0.056 0.000 2.573 66 R HA 0.312 4.655 4.340 0.005 0.000 0.224 66 R C -0.040 176.441 176.300 0.301 0.000 0.904 66 R CA 0.027 56.193 56.100 0.109 0.000 0.995 66 R CB 0.561 30.953 30.300 0.154 0.000 1.430 66 R HN 0.238 nan 8.270 nan 0.000 0.631 67 F N 0.773 120.621 119.950 -0.170 0.000 2.507 67 F HA 0.484 5.013 4.527 0.004 0.000 0.327 67 F C 0.175 175.882 175.800 -0.155 0.000 1.068 67 F CA -0.964 56.965 58.000 -0.119 0.000 0.965 67 F CB 2.035 41.025 39.000 -0.016 0.000 1.192 67 F HN -0.333 nan 8.300 nan 0.000 0.476 68 T N 1.902 116.558 114.554 0.169 0.000 2.937 68 T HA 0.375 4.728 4.350 0.005 0.000 0.297 68 T C -1.160 173.694 174.700 0.256 0.000 0.991 68 T CA -0.474 61.759 62.100 0.222 0.000 0.990 68 T CB 1.719 70.629 68.868 0.070 0.000 0.991 68 T HN 0.431 nan 8.240 nan 0.000 0.440 69 V N 3.536 123.686 119.914 0.393 0.000 2.509 69 V HA 0.797 4.920 4.120 0.005 0.000 0.284 69 V C -0.482 175.754 176.094 0.237 0.000 1.047 69 V CA 0.225 62.673 62.300 0.246 0.000 0.952 69 V CB 1.509 33.425 31.823 0.155 0.000 0.988 69 V HN 0.972 nan 8.190 nan 0.000 0.469 70 S N 5.971 121.835 115.700 0.273 0.000 2.546 70 S HA 0.687 5.160 4.470 0.005 0.000 0.274 70 S C -1.026 173.766 174.600 0.320 0.000 1.121 70 S CA -0.879 57.476 58.200 0.258 0.000 0.887 70 S CB 1.867 65.194 63.200 0.212 0.000 1.094 70 S HN 0.978 nan 8.310 nan 0.000 0.474 71 R N 0.651 121.298 120.500 0.244 0.000 2.686 71 R HA 0.701 5.044 4.340 0.005 0.000 0.286 71 R C -2.014 174.414 176.300 0.213 0.000 0.969 71 R CA -0.726 55.504 56.100 0.218 0.000 0.898 71 R CB 1.468 31.849 30.300 0.135 0.000 1.183 71 R HN 0.455 nan 8.270 nan 0.000 0.456 72 D N 1.814 122.345 120.400 0.218 0.000 2.446 72 D HA 0.174 4.817 4.640 0.005 0.000 0.251 72 D C -0.389 175.958 176.300 0.079 0.000 1.137 72 D CA -0.442 53.677 54.000 0.199 0.000 0.890 72 D CB 1.425 42.440 40.800 0.359 0.000 1.071 72 D HN 0.513 nan 8.370 nan 0.000 0.528 73 D N 2.654 123.082 120.400 0.047 0.000 2.123 73 D HA -0.057 4.586 4.640 0.005 0.000 0.200 73 D C 2.081 178.362 176.300 -0.031 0.000 0.976 73 D CA 0.663 54.662 54.000 -0.002 0.000 0.831 73 D CB 0.371 41.178 40.800 0.012 0.000 0.974 73 D HN 0.468 nan 8.370 nan 0.000 0.469 74 L N 0.515 121.737 121.223 -0.001 0.000 2.093 74 L HA -0.083 4.260 4.340 0.005 0.000 0.208 74 L C 1.473 178.321 176.870 -0.037 0.000 1.085 74 L CA 1.010 55.843 54.840 -0.010 0.000 0.755 74 L CB -0.152 41.916 42.059 0.016 0.000 0.904 74 L HN -0.078 nan 8.230 nan 0.000 0.435 75 E N -0.823 119.359 120.200 -0.031 0.000 2.558 75 E HA 0.052 4.405 4.350 0.005 0.000 0.205 75 E C -0.656 175.659 176.600 -0.476 0.000 1.006 75 E CA -0.056 56.281 56.400 -0.104 0.000 0.961 75 E CB 0.231 30.021 29.700 0.150 0.000 1.044 75 E HN 0.212 nan 8.360 nan 0.000 0.465 76 D N 0.598 120.764 120.400 -0.389 0.000 2.904 76 D HA -0.220 4.423 4.640 0.005 0.000 0.231 76 D C -0.782 175.042 176.300 -0.794 0.000 1.185 76 D CA 1.103 54.787 54.000 -0.526 0.000 0.783 76 D CB -1.594 38.871 40.800 -0.559 0.000 0.961 76 D HN 0.195 nan 8.370 nan 0.000 0.409 77 F N -1.036 118.840 119.950 -0.123 0.000 2.578 77 F HA 0.543 5.073 4.527 0.005 0.000 0.311 77 F C 0.309 176.005 175.800 -0.173 0.000 1.094 77 F CA -1.099 56.778 58.000 -0.204 0.000 0.923 77 F CB 1.974 40.809 39.000 -0.274 0.000 1.230 77 F HN -0.230 nan 8.300 nan 0.000 0.450 78 V N 2.558 122.465 119.914 -0.012 0.000 2.588 78 V HA 0.457 4.580 4.120 0.005 0.000 0.304 78 V C -1.232 174.949 176.094 0.146 0.000 1.042 78 V CA -1.139 61.224 62.300 0.106 0.000 0.877 78 V CB 1.639 33.501 31.823 0.065 0.000 0.996 78 V HN 0.571 nan 8.190 nan 0.000 0.425 79 Y N 3.907 124.431 120.300 0.372 0.000 2.468 79 Y HA 0.790 5.343 4.550 0.005 0.000 0.342 79 Y C -0.390 175.548 175.900 0.062 0.000 1.021 79 Y CA -0.977 57.260 58.100 0.228 0.000 1.079 79 Y CB 2.142 40.653 38.460 0.086 0.000 1.226 79 Y HN 0.527 nan 8.280 nan 0.000 0.460 80 L N 2.946 124.077 121.223 -0.154 0.000 2.406 80 L HA 0.441 4.784 4.340 0.005 0.000 0.270 80 L C -0.971 175.646 176.870 -0.422 0.000 0.982 80 L CA -0.289 54.226 54.840 -0.542 0.000 0.843 80 L CB 1.374 42.556 42.059 -1.462 0.000 1.225 80 L HN 0.658 nan 8.230 nan 0.000 0.412 81 Q N 4.477 124.109 119.800 -0.280 0.000 2.212 81 Q HA 0.754 5.097 4.340 0.005 0.000 0.238 81 Q C -1.120 174.606 176.000 -0.456 0.000 0.955 81 Q CA -0.541 55.096 55.803 -0.276 0.000 0.906 81 Q CB 2.060 30.714 28.738 -0.140 0.000 1.215 81 Q HN 0.575 nan 8.270 nan 0.000 0.478 82 M N 1.507 121.158 119.600 0.085 0.000 2.323 82 M HA 0.317 4.800 4.480 0.005 0.000 0.278 82 M C -1.346 175.013 176.300 0.099 0.000 1.069 82 M CA -0.329 55.037 55.300 0.111 0.000 0.950 82 M CB 2.161 34.792 32.600 0.051 0.000 1.879 82 M HN 0.488 nan 8.290 nan 0.000 0.491 83 R N 1.039 121.612 120.500 0.120 0.000 2.598 83 R HA 0.531 4.874 4.340 0.005 0.000 0.279 83 R C 0.930 177.285 176.300 0.091 0.000 0.984 83 R CA -0.610 55.544 56.100 0.089 0.000 0.999 83 R CB 1.935 32.279 30.300 0.074 0.000 1.114 83 R HN 0.523 nan 8.270 nan 0.000 0.493 84 V N 2.100 122.056 119.914 0.070 0.000 2.324 84 V HA -0.293 3.830 4.120 0.005 0.000 0.250 84 V C 2.305 178.445 176.094 0.077 0.000 1.060 84 V CA 2.178 64.517 62.300 0.066 0.000 1.042 84 V CB -0.676 31.177 31.823 0.050 0.000 0.650 84 V HN 0.840 nan 8.190 nan 0.000 0.450 85 E N 0.159 120.402 120.200 0.072 0.000 2.331 85 E HA -0.270 4.083 4.350 0.005 0.000 0.199 85 E C 1.181 177.844 176.600 0.105 0.000 1.008 85 E CA 1.504 57.947 56.400 0.072 0.000 0.843 85 E CB -0.552 29.179 29.700 0.051 0.000 0.761 85 E HN 0.604 nan 8.360 nan 0.000 0.507 86 D N 1.509 122.000 120.400 0.153 0.000 2.378 86 D HA -0.019 4.624 4.640 0.005 0.000 0.227 86 D C -0.002 176.474 176.300 0.294 0.000 1.012 86 D CA 0.497 54.656 54.000 0.266 0.000 0.905 86 D CB -0.116 40.907 40.800 0.372 0.000 0.895 86 D HN 0.076 nan 8.370 nan 0.000 0.532 87 T N 1.514 116.179 114.554 0.184 0.000 2.793 87 T HA 0.401 4.754 4.350 0.005 0.000 0.289 87 T C 0.281 175.074 174.700 0.155 0.000 0.956 87 T CA 0.027 62.227 62.100 0.165 0.000 1.177 87 T CB 0.766 69.695 68.868 0.101 0.000 0.897 87 T HN 0.152 nan 8.240 nan 0.000 0.533 88 A N 3.753 126.696 122.820 0.204 0.000 2.515 88 A HA 0.641 4.964 4.320 0.005 0.000 0.292 88 A C -1.359 176.296 177.584 0.118 0.000 1.065 88 A CA -0.972 51.109 52.037 0.072 0.000 0.641 88 A CB 0.694 19.602 19.000 -0.152 0.000 1.306 88 A HN 0.672 nan 8.150 nan 0.000 0.441 89 I N 0.972 121.543 120.570 0.002 0.000 2.395 89 I HA 0.383 4.556 4.170 0.005 0.000 0.289 89 I C -1.115 174.886 176.117 -0.194 0.000 1.023 89 I CA 0.005 61.260 61.300 -0.076 0.000 1.350 89 I CB 0.650 38.519 38.000 -0.218 0.000 1.409 89 I HN 0.496 nan 8.210 nan 0.000 0.507 90 Y N 5.992 126.200 120.300 -0.154 0.000 2.331 90 Y HA 0.469 5.021 4.550 0.004 0.000 0.338 90 Y C -0.690 175.220 175.900 0.016 0.000 0.992 90 Y CA -0.568 57.571 58.100 0.066 0.000 1.121 90 Y CB 0.840 39.429 38.460 0.214 0.000 1.184 90 Y HN 0.334 nan 8.280 nan 0.000 0.469 91 Y N 1.862 122.434 120.300 0.453 0.000 2.377 91 Y HA 0.517 5.070 4.550 0.005 0.000 0.339 91 Y C 0.124 176.089 175.900 0.109 0.000 1.011 91 Y CA -1.429 56.873 58.100 0.337 0.000 1.093 91 Y CB 1.164 39.935 38.460 0.520 0.000 1.201 91 Y HN 0.668 nan 8.280 nan 0.000 0.455 92 c N 1.088 119.624 118.600 -0.106 0.000 2.329 92 c HA 1.003 5.576 4.570 0.005 0.000 0.329 92 c C 0.141 173.964 174.090 -0.446 0.000 1.275 92 c CA -0.608 55.321 56.329 -0.667 0.000 1.726 92 c CB -0.317 41.442 42.510 -1.252 0.000 2.291 92 c HN 1.010 nan 8.230 nan 0.000 0.514 93 A N 3.840 126.276 122.820 -0.640 0.000 2.437 93 A HA 1.043 5.366 4.320 0.005 0.000 0.292 93 A C -0.522 176.623 177.584 -0.732 0.000 1.173 93 A CA -1.043 50.493 52.037 -0.835 0.000 0.785 93 A CB 1.324 19.410 19.000 -1.524 0.000 1.351 93 A HN 1.099 nan 8.150 nan 0.000 0.431 94 R N 0.233 120.339 120.500 -0.657 0.000 2.686 94 R HA 0.612 4.955 4.340 0.005 0.000 0.283 94 R C -1.315 174.798 176.300 -0.312 0.000 0.978 94 R CA -0.784 55.062 56.100 -0.423 0.000 0.897 94 R CB 1.604 31.703 30.300 -0.335 0.000 1.192 94 R HN 0.460 nan 8.270 nan 0.000 0.457 95 K N 1.650 121.966 120.400 -0.141 0.000 2.292 95 K HA 0.355 4.678 4.320 0.005 0.000 0.290 95 K C -0.494 176.158 176.600 0.085 0.000 1.083 95 K CA -0.121 56.194 56.287 0.046 0.000 0.918 95 K CB 1.483 34.031 32.500 0.080 0.000 1.089 95 K HN 0.833 nan 8.250 nan 0.000 0.473 96 G N 0.414 109.257 108.800 0.071 0.000 2.695 96 G HA2 0.563 4.526 3.960 0.005 0.000 0.290 96 G HA3 0.563 4.526 3.960 0.005 0.000 0.290 96 G C -1.363 173.554 174.900 0.030 0.000 1.410 96 G CA -0.338 44.800 45.100 0.065 0.000 0.844 96 G HN 0.415 nan 8.290 nan 0.000 0.478 97 S N -1.859 113.850 115.700 0.014 0.000 2.661 97 S HA 0.386 4.859 4.470 0.005 0.000 0.268 97 S C -0.186 174.413 174.600 -0.001 0.000 1.162 97 S CA -0.358 57.844 58.200 0.004 0.000 0.817 97 S CB 1.385 64.585 63.200 -0.000 0.000 1.141 97 S HN 0.456 nan 8.310 nan 0.000 0.477 98 D N 0.812 121.210 120.400 -0.003 0.000 2.178 98 D HA -0.024 4.619 4.640 0.005 0.000 0.202 98 D C 1.371 177.667 176.300 -0.006 0.000 0.974 98 D CA 0.932 54.931 54.000 -0.003 0.000 0.841 98 D CB 0.076 40.875 40.800 -0.002 0.000 0.953 98 D HN 0.409 nan 8.370 nan 0.000 0.478 99 R N -0.350 120.143 120.500 -0.011 0.000 2.549 99 R HA 0.038 4.381 4.340 0.005 0.000 0.344 99 R C -0.232 176.051 176.300 -0.028 0.000 0.979 99 R CA -0.286 55.804 56.100 -0.018 0.000 1.140 99 R CB 0.345 30.637 30.300 -0.013 0.000 1.377 99 R HN -0.175 nan 8.270 nan 0.000 0.541 100 F N 3.359 123.292 119.950 -0.028 0.000 2.651 100 F HA 0.062 4.592 4.527 0.005 0.000 0.347 100 F C 1.189 176.959 175.800 -0.049 0.000 1.284 100 F CA -0.958 56.937 58.000 -0.176 0.000 1.175 100 F CB -0.009 38.757 39.000 -0.390 0.000 1.542 100 F HN 0.174 nan 8.300 nan 0.000 0.661 101 D N 0.730 121.193 120.400 0.106 0.000 2.269 101 D HA -0.015 4.628 4.640 0.005 0.000 0.208 101 D C 0.509 176.853 176.300 0.074 0.000 0.963 101 D CA 0.618 54.672 54.000 0.091 0.000 0.864 101 D CB 0.221 41.037 40.800 0.026 0.000 0.936 101 D HN 0.263 nan 8.370 nan 0.000 0.505 102 A N -0.923 121.856 122.820 -0.068 0.000 2.393 102 A HA 0.599 4.922 4.320 0.005 0.000 0.306 102 A C -1.716 175.773 177.584 -0.159 0.000 1.050 102 A CA -0.894 51.107 52.037 -0.061 0.000 0.724 102 A CB 1.184 20.040 19.000 -0.239 0.000 1.248 102 A HN 0.145 nan 8.150 nan 0.000 0.424 103 W N 0.712 121.991 121.300 -0.036 0.000 2.962 103 W HA 0.621 5.284 4.660 0.005 0.000 0.341 103 W C 0.561 177.100 176.519 0.033 0.000 1.155 103 W CA -0.185 57.162 57.345 0.003 0.000 1.165 103 W CB 1.868 31.342 29.460 0.023 0.000 1.435 103 W HN 1.024 nan 8.180 nan 0.000 0.546 104 G N 1.267 110.250 108.800 0.305 0.000 2.547 104 G HA2 0.434 4.397 3.960 0.005 0.000 0.291 104 G HA3 0.434 4.397 3.960 0.005 0.000 0.291 104 G C -1.701 173.379 174.900 0.299 0.000 1.211 104 G CA -1.072 44.159 45.100 0.218 0.000 0.950 104 G HN 0.282 nan 8.290 nan 0.000 0.504 105 P HA 0.125 nan 4.420 nan 0.000 0.222 105 P C 0.794 178.196 177.300 0.170 0.000 1.153 105 P CA 1.329 64.540 63.100 0.185 0.000 0.798 105 P CB 0.257 32.022 31.700 0.110 0.000 0.796 106 G N -1.277 107.572 108.800 0.080 0.000 2.906 106 G HA2 -0.010 3.953 3.960 0.005 0.000 0.686 106 G HA3 -0.010 3.953 3.960 0.005 0.000 0.686 106 G C -1.046 173.818 174.900 -0.059 0.000 1.170 106 G CA -0.542 44.463 45.100 -0.157 0.000 0.775 106 G HN 0.271 nan 8.290 nan 0.000 0.630 107 T N 0.650 115.197 114.554 -0.010 0.000 2.823 107 T HA 0.611 4.964 4.350 0.005 0.000 0.279 107 T C 0.411 175.143 174.700 0.053 0.000 0.998 107 T CA -0.267 61.856 62.100 0.038 0.000 0.994 107 T CB 1.259 70.169 68.868 0.071 0.000 0.960 107 T HN 1.180 nan 8.240 nan 0.000 0.448 108 V N 5.722 125.658 119.914 0.035 0.000 2.461 108 V HA 0.438 4.561 4.120 0.005 0.000 0.275 108 V C -0.004 176.122 176.094 0.053 0.000 1.047 108 V CA -0.512 61.821 62.300 0.056 0.000 0.955 108 V CB 1.239 33.083 31.823 0.034 0.000 0.988 108 V HN 0.686 nan 8.190 nan 0.000 0.471 109 V N 4.385 124.364 119.914 0.109 0.000 2.487 109 V HA 0.555 4.678 4.120 0.005 0.000 0.298 109 V C 0.006 176.155 176.094 0.092 0.000 1.028 109 V CA -0.366 61.964 62.300 0.050 0.000 0.860 109 V CB 2.105 33.892 31.823 -0.061 0.000 0.991 109 V HN 0.993 nan 8.190 nan 0.000 0.427 110 T N 3.078 117.657 114.554 0.040 0.000 2.847 110 T HA 0.542 4.895 4.350 0.005 0.000 0.291 110 T C -0.516 174.201 174.700 0.029 0.000 0.998 110 T CA -0.579 61.547 62.100 0.044 0.000 0.967 110 T CB 1.487 70.372 68.868 0.028 0.000 0.954 110 T HN 0.281 nan 8.240 nan 0.000 0.441 111 V N 3.088 123.030 119.914 0.047 0.000 2.348 111 V HA 0.334 4.457 4.120 0.005 0.000 0.270 111 V C 0.549 176.664 176.094 0.034 0.000 1.037 111 V CA -0.792 61.532 62.300 0.040 0.000 0.872 111 V CB 0.747 32.607 31.823 0.062 0.000 1.002 111 V HN 1.007 nan 8.190 nan 0.000 0.464 112 S N 7.224 122.936 115.700 0.020 0.000 2.549 112 S HA 0.205 4.678 4.470 0.005 0.000 0.279 112 S C -1.445 173.172 174.600 0.028 0.000 1.321 112 S CA -0.720 57.490 58.200 0.017 0.000 1.054 112 S CB 1.200 64.401 63.200 0.002 0.000 0.899 112 S HN 0.602 nan 8.310 nan 0.000 0.497 113 P HA -0.031 nan 4.420 nan 0.000 0.214 113 P C 0.162 177.484 177.300 0.037 0.000 1.163 113 P CA 0.866 63.985 63.100 0.032 0.000 0.883 113 P CB -0.014 31.703 31.700 0.028 0.000 0.788 114 A N -0.193 122.649 122.820 0.037 0.000 2.522 114 A HA 0.158 4.481 4.320 0.005 0.000 0.256 114 A C 1.734 179.361 177.584 0.071 0.000 1.086 114 A CA 0.457 52.523 52.037 0.048 0.000 0.763 114 A CB -0.248 18.779 19.000 0.045 0.000 1.024 114 A HN 0.104 nan 8.150 nan 0.000 0.502 115 S N 1.289 117.042 115.700 0.090 0.000 2.456 115 S HA 0.082 4.555 4.470 0.005 0.000 0.224 115 S C 0.938 175.671 174.600 0.222 0.000 1.035 115 S CA 1.257 59.536 58.200 0.132 0.000 0.940 115 S CB -0.091 63.170 63.200 0.102 0.000 0.799 115 S HN 1.125 nan 8.310 nan 0.000 0.508 116 T N -0.164 114.501 114.554 0.185 0.000 2.900 116 T HA 0.713 5.066 4.350 0.005 0.000 0.295 116 T C -1.098 173.709 174.700 0.178 0.000 1.044 116 T CA -0.868 61.376 62.100 0.239 0.000 0.995 116 T CB 2.155 71.094 68.868 0.119 0.000 1.072 116 T HN 0.049 nan 8.240 nan 0.000 0.473 117 K N 0.458 121.010 120.400 0.254 0.000 2.208 117 K HA 0.699 5.022 4.320 0.005 0.000 0.247 117 K C 0.223 176.860 176.600 0.062 0.000 0.953 117 K CA -0.457 55.936 56.287 0.176 0.000 0.837 117 K CB 1.529 34.178 32.500 0.247 0.000 1.131 117 K HN 0.953 nan 8.250 nan 0.000 0.431 118 G N 3.908 112.728 108.800 0.034 0.000 2.351 118 G HA2 0.276 4.239 3.960 0.005 0.000 0.287 118 G HA3 0.276 4.239 3.960 0.005 0.000 0.287 118 G C -2.340 172.611 174.900 0.084 0.000 1.159 118 G CA -1.166 43.921 45.100 -0.022 0.000 0.929 118 G HN 0.451 nan 8.290 nan 0.000 0.435 119 P HA 0.140 nan 4.420 nan 0.000 0.271 119 P C -0.159 177.177 177.300 0.059 0.000 1.226 119 P CA -0.126 63.092 63.100 0.197 0.000 0.765 119 P CB 1.182 32.933 31.700 0.084 0.000 0.835 120 S N 2.292 118.036 115.700 0.073 0.000 2.489 120 S HA 0.309 4.782 4.470 0.005 0.000 0.277 120 S C 0.348 174.733 174.600 -0.359 0.000 1.230 120 S CA -0.654 57.456 58.200 -0.149 0.000 1.053 120 S CB 0.618 63.808 63.200 -0.016 0.000 0.955 120 S HN 0.220 nan 8.310 nan 0.000 0.488 121 V N 4.574 124.172 119.914 -0.527 0.000 2.394 121 V HA 0.536 4.659 4.120 0.005 0.000 0.282 121 V C -0.758 174.925 176.094 -0.685 0.000 1.031 121 V CA -0.496 61.555 62.300 -0.416 0.000 0.881 121 V CB 0.276 31.974 31.823 -0.208 0.000 0.982 121 V HN 0.735 nan 8.190 nan 0.000 0.451 122 F N 5.409 125.395 119.950 0.060 0.000 2.563 122 F HA 0.645 5.174 4.527 0.004 0.000 0.316 122 F C -2.321 173.526 175.800 0.079 0.000 1.076 122 F CA -2.725 55.312 58.000 0.062 0.000 0.921 122 F CB 2.227 41.263 39.000 0.060 0.000 1.209 122 F HN 0.285 nan 8.300 nan 0.000 0.462 123 P HA 0.299 nan 4.420 nan 0.000 0.284 123 P C -0.982 176.432 177.300 0.190 0.000 1.253 123 P CA -0.256 62.968 63.100 0.207 0.000 0.800 123 P CB 1.405 33.206 31.700 0.167 0.000 0.961 124 L N 2.345 123.678 121.223 0.183 0.000 2.360 124 L HA 0.460 4.803 4.340 0.005 0.000 0.265 124 L C 0.811 177.739 176.870 0.098 0.000 1.066 124 L CA -0.785 54.133 54.840 0.129 0.000 0.929 124 L CB 0.566 42.704 42.059 0.131 0.000 1.306 124 L HN 0.358 nan 8.230 nan 0.000 0.434 125 A N 4.854 127.722 122.820 0.081 0.000 2.401 125 A HA 0.619 4.942 4.320 0.005 0.000 0.259 125 A C -1.782 175.820 177.584 0.031 0.000 1.103 125 A CA -0.891 51.183 52.037 0.061 0.000 0.789 125 A CB -0.206 18.832 19.000 0.064 0.000 1.035 125 A HN 0.440 nan 8.150 nan 0.000 0.491 126 P HA 0.204 nan 4.420 nan 0.000 0.286 126 P C 0.487 177.790 177.300 0.005 0.000 1.293 126 P CA -0.360 62.737 63.100 -0.004 0.000 0.770 126 P CB 0.466 32.150 31.700 -0.027 0.000 1.206 136 G N -0.094 108.704 108.800 -0.004 0.000 2.268 136 G HA2 -0.049 3.914 3.960 0.005 0.000 0.240 136 G HA3 -0.049 3.914 3.960 0.005 0.000 0.240 136 G C 0.538 175.434 174.900 -0.007 0.000 1.010 136 G CA 0.950 46.048 45.100 -0.003 0.000 0.618 136 G HN 1.751 nan 8.290 nan 0.000 0.516 137 T N -0.355 114.191 114.554 -0.013 0.000 2.900 137 T HA 0.887 5.240 4.350 0.005 0.000 0.295 137 T C -0.341 174.341 174.700 -0.031 0.000 1.044 137 T CA 0.872 62.958 62.100 -0.024 0.000 0.995 137 T CB 1.488 70.342 68.868 -0.023 0.000 1.072 137 T HN 1.832 nan 8.240 nan 0.000 0.473 138 A N 1.797 124.587 122.820 -0.051 0.000 2.588 138 A HA 0.992 5.315 4.320 0.005 0.000 0.290 138 A C -1.266 176.262 177.584 -0.094 0.000 1.136 138 A CA -0.433 51.569 52.037 -0.058 0.000 0.681 138 A CB 1.147 20.116 19.000 -0.050 0.000 1.282 138 A HN 1.379 nan 8.150 nan 0.000 0.421 139 A N -0.336 122.431 122.820 -0.087 0.000 2.401 139 A HA 0.851 5.174 4.320 0.005 0.000 0.310 139 A C -1.059 176.456 177.584 -0.116 0.000 1.075 139 A CA -0.445 51.524 52.037 -0.113 0.000 0.746 139 A CB 0.861 19.828 19.000 -0.055 0.000 1.277 139 A HN 1.910 nan 8.150 nan 0.000 0.425 140 L N -0.744 120.373 121.223 -0.176 0.000 2.359 140 L HA 1.074 5.417 4.340 0.005 0.000 0.256 140 L C 0.190 176.996 176.870 -0.106 0.000 1.026 140 L CA -0.275 54.489 54.840 -0.126 0.000 0.828 140 L CB 1.366 43.324 42.059 -0.168 0.000 1.406 140 L HN 1.248 nan 8.230 nan 0.000 0.413 141 G N -1.578 107.277 108.800 0.091 0.000 2.548 141 G HA2 0.565 4.529 3.960 0.005 0.000 0.301 141 G HA3 0.565 4.529 3.960 0.005 0.000 0.301 141 G C -2.098 173.090 174.900 0.480 0.000 1.349 141 G CA -0.560 44.723 45.100 0.305 0.000 0.792 141 G HN 0.738 nan 8.290 nan 0.000 0.481 142 c N 0.095 118.995 118.600 0.500 0.000 2.364 142 c HA 0.625 5.198 4.570 0.005 0.000 0.324 142 c C -0.268 173.971 174.090 0.248 0.000 1.234 142 c CA -0.585 55.922 56.329 0.297 0.000 1.417 142 c CB 0.176 42.744 42.510 0.098 0.000 2.101 142 c HN 0.773 nan 8.230 nan 0.000 0.466 143 L N 6.268 127.637 121.223 0.244 0.000 2.261 143 L HA 0.615 4.958 4.340 0.005 0.000 0.289 143 L C -0.467 176.562 176.870 0.265 0.000 1.059 143 L CA 0.391 55.386 54.840 0.259 0.000 0.816 143 L CB 0.774 42.994 42.059 0.269 0.000 1.191 143 L HN 0.481 nan 8.230 nan 0.000 0.431 144 V N 6.341 126.400 119.914 0.241 0.000 2.334 144 V HA 0.431 4.554 4.120 0.005 0.000 0.267 144 V C 0.497 176.815 176.094 0.374 0.000 1.040 144 V CA -0.486 61.965 62.300 0.252 0.000 0.866 144 V CB 0.490 32.438 31.823 0.209 0.000 1.019 144 V HN 0.770 nan 8.190 nan 0.000 0.468 145 K N 1.693 122.316 120.400 0.373 0.000 2.354 145 K HA 0.320 4.643 4.320 0.005 0.000 0.238 145 K C -0.212 176.581 176.600 0.321 0.000 1.068 145 K CA -0.917 55.573 56.287 0.338 0.000 0.925 145 K CB 1.001 33.738 32.500 0.396 0.000 1.286 145 K HN 0.618 nan 8.250 nan 0.000 0.500 146 D N 1.904 122.415 120.400 0.184 0.000 3.172 146 D HA -0.238 4.405 4.640 0.005 0.000 0.196 146 D C -0.587 175.849 176.300 0.227 0.000 1.270 146 D CA 1.340 55.421 54.000 0.136 0.000 0.665 146 D CB -1.088 39.786 40.800 0.125 0.000 0.923 146 D HN 0.415 nan 8.370 nan 0.000 0.400 147 Y N -1.489 118.953 120.300 0.238 0.000 2.829 147 Y HA 0.730 5.282 4.550 0.003 0.000 0.322 147 Y C -1.342 174.871 175.900 0.523 0.000 1.357 147 Y CA -1.574 56.711 58.100 0.308 0.000 1.081 147 Y CB 1.661 40.294 38.460 0.289 0.000 1.339 147 Y HN -0.052 nan 8.280 nan 0.000 0.469 148 F N 0.903 121.578 119.950 1.207 0.000 2.866 148 F HA 0.588 5.117 4.527 0.003 0.000 0.327 148 F C -3.533 172.730 175.800 0.771 0.000 1.139 148 F CA -1.219 57.279 58.000 0.830 0.000 0.920 148 F CB 2.242 41.508 39.000 0.443 0.000 1.288 148 F HN 0.437 nan 8.300 nan 0.000 0.449 149 P HA 0.270 nan 4.420 nan 0.000 0.323 149 P C -1.623 175.161 177.300 -0.860 0.000 1.596 149 P CA -0.321 61.681 63.100 -1.830 0.000 1.278 149 P CB 2.621 31.632 31.700 -4.481 0.000 1.544 150 E N 3.071 122.858 120.200 -0.688 0.000 0.749 150 E HA -0.142 4.211 4.350 0.005 0.000 0.362 150 E C -2.214 174.124 176.600 -0.437 0.000 0.686 150 E CA 1.142 57.218 56.400 -0.540 0.000 1.367 150 E CB -0.909 28.488 29.700 -0.505 0.000 0.330 150 E HN 0.460 nan 8.360 nan 0.000 0.366 151 P HA 0.412 nan 4.420 nan 0.000 0.345 151 P C -1.192 175.856 177.300 -0.420 0.000 1.403 151 P CA -0.729 62.163 63.100 -0.347 0.000 1.348 151 P CB 2.114 33.675 31.700 -0.232 0.000 2.287 152 V N 1.351 121.058 119.914 -0.346 0.000 2.555 152 V HA 0.552 4.675 4.120 0.005 0.000 0.302 152 V C 0.083 176.064 176.094 -0.188 0.000 1.038 152 V CA -0.077 62.008 62.300 -0.358 0.000 0.887 152 V CB 2.087 33.641 31.823 -0.448 0.000 0.991 152 V HN 0.652 nan 8.190 nan 0.000 0.434 153 T N 3.670 118.127 114.554 -0.161 0.000 2.855 153 T HA 0.810 5.163 4.350 0.005 0.000 0.281 153 T C -0.430 174.209 174.700 -0.101 0.000 1.007 153 T CA -0.520 61.518 62.100 -0.103 0.000 1.009 153 T CB 1.980 70.795 68.868 -0.089 0.000 0.983 153 T HN 0.362 nan 8.240 nan 0.000 0.455 163 S N -1.401 114.317 115.700 0.030 0.000 3.017 163 S HA -0.233 4.240 4.470 0.005 0.000 0.283 163 S C 1.299 175.907 174.600 0.014 0.000 1.304 163 S CA 2.048 60.249 58.200 0.003 0.000 1.224 163 S CB -1.443 61.755 63.200 -0.004 0.000 1.480 163 S HN 1.315 nan 8.310 nan 0.000 0.698 164 G N -0.430 108.398 108.800 0.045 0.000 2.318 164 G HA2 0.251 4.214 3.960 0.005 0.000 0.172 164 G HA3 0.251 4.214 3.960 0.005 0.000 0.172 164 G C 0.804 175.738 174.900 0.056 0.000 1.002 164 G CA 0.916 46.044 45.100 0.048 0.000 0.697 164 G HN 1.532 nan 8.290 nan 0.000 0.483 165 A N -0.224 122.633 122.820 0.061 0.000 1.873 165 A HA 0.468 4.791 4.320 0.005 0.000 0.215 165 A C 1.325 178.948 177.584 0.066 0.000 1.186 165 A CA 1.679 53.747 52.037 0.052 0.000 0.616 165 A CB -0.188 18.837 19.000 0.042 0.000 0.823 165 A HN 1.243 nan 8.150 nan 0.000 0.442 166 L N 1.302 122.592 121.223 0.113 0.000 2.283 166 L HA 0.381 4.724 4.340 0.005 0.000 0.287 166 L C 1.025 177.955 176.870 0.100 0.000 1.073 166 L CA 1.205 56.112 54.840 0.113 0.000 0.822 166 L CB 0.917 43.081 42.059 0.175 0.000 1.186 166 L HN 0.411 nan 8.230 nan 0.000 0.436 167 T N -0.836 113.740 114.554 0.038 0.000 3.057 167 T HA 0.177 4.530 4.350 0.005 0.000 0.254 167 T C 0.831 175.503 174.700 -0.046 0.000 0.965 167 T CA 0.165 62.272 62.100 0.012 0.000 0.978 167 T CB -0.174 68.699 68.868 0.009 0.000 1.169 167 T HN 0.431 nan 8.240 nan 0.000 0.489 168 S N 1.161 116.831 115.700 -0.050 0.000 2.510 168 S HA 0.556 5.029 4.470 0.005 0.000 0.279 168 S C 0.757 175.283 174.600 -0.123 0.000 1.284 168 S CA 0.730 58.882 58.200 -0.080 0.000 1.059 168 S CB -0.485 62.685 63.200 -0.050 0.000 0.901 168 S HN 1.269 nan 8.310 nan 0.000 0.491 172 H N 1.989 120.991 119.070 -0.114 0.000 2.906 172 H HA 0.528 5.087 4.556 0.005 0.000 0.324 172 H C -0.770 174.420 175.328 -0.230 0.000 0.973 172 H CA -0.345 55.551 56.048 -0.253 0.000 1.321 172 H CB 2.249 31.789 29.762 -0.370 0.000 1.535 172 H HN 0.623 nan 8.280 nan 0.000 0.518 173 T N 5.141 119.648 114.554 -0.078 0.000 2.770 173 T HA 0.297 4.650 4.350 0.005 0.000 0.297 173 T C 0.392 175.047 174.700 -0.075 0.000 0.997 173 T CA -0.514 61.604 62.100 0.030 0.000 0.949 173 T CB 0.085 69.009 68.868 0.095 0.000 0.941 173 T HN 0.164 nan 8.240 nan 0.000 0.457 174 F N 3.464 123.486 119.950 0.120 0.000 2.410 174 F HA 0.361 4.891 4.527 0.005 0.000 0.334 174 F C -1.562 174.286 175.800 0.080 0.000 1.134 174 F CA -2.198 55.853 58.000 0.086 0.000 1.227 174 F CB 0.015 39.060 39.000 0.075 0.000 1.194 174 F HN 0.336 nan 8.300 nan 0.000 0.571 175 P HA 0.117 nan 4.420 nan 0.000 0.266 175 P C -0.879 176.535 177.300 0.190 0.000 1.195 175 P CA -0.269 62.932 63.100 0.169 0.000 0.768 175 P CB 0.386 32.168 31.700 0.137 0.000 0.838 176 A N 2.922 125.844 122.820 0.169 0.000 2.483 176 A HA 0.276 4.599 4.320 0.005 0.000 0.238 176 A C -0.094 177.627 177.584 0.228 0.000 1.070 176 A CA 0.039 52.203 52.037 0.212 0.000 0.770 176 A CB 0.027 19.142 19.000 0.191 0.000 1.008 176 A HN 0.403 nan 8.150 nan 0.000 0.497 177 V N 3.316 123.353 119.914 0.205 0.000 2.448 177 V HA 0.273 4.396 4.120 0.005 0.000 0.295 177 V C -0.445 175.674 176.094 0.042 0.000 1.025 177 V CA -0.577 61.796 62.300 0.121 0.000 0.859 177 V CB 1.459 33.316 31.823 0.055 0.000 0.988 177 V HN 0.805 nan 8.190 nan 0.000 0.431 178 L N 6.340 127.527 121.223 -0.061 0.000 2.315 178 L HA 0.366 4.709 4.340 0.005 0.000 0.283 178 L C 0.376 177.108 176.870 -0.229 0.000 1.089 178 L CA 0.545 55.166 54.840 -0.364 0.000 0.833 178 L CB 0.723 42.527 42.059 -0.425 0.000 1.170 178 L HN 0.688 nan 8.230 nan 0.000 0.442 179 Q N 2.474 122.132 119.800 -0.238 0.000 2.306 179 Q HA 0.375 4.718 4.340 0.005 0.000 0.241 179 Q C 0.601 176.509 176.000 -0.154 0.000 0.948 179 Q CA -0.336 55.376 55.803 -0.152 0.000 0.886 179 Q CB 0.759 29.423 28.738 -0.124 0.000 1.227 179 Q HN 0.836 nan 8.270 nan 0.000 0.457 183 G N 1.047 109.724 108.800 -0.205 0.000 2.192 183 G HA2 -0.078 3.885 3.960 0.005 0.000 0.193 183 G HA3 -0.078 3.885 3.960 0.005 0.000 0.193 183 G C -0.421 174.261 174.900 -0.363 0.000 0.999 183 G CA 0.013 44.947 45.100 -0.276 0.000 0.659 183 G HN 0.585 nan 8.290 nan 0.000 0.503 184 L N 0.561 121.615 121.223 -0.282 0.000 2.360 184 L HA 0.765 5.108 4.340 0.005 0.000 0.271 184 L C 0.365 177.043 176.870 -0.320 0.000 1.057 184 L CA -1.644 53.077 54.840 -0.198 0.000 0.803 184 L CB 0.598 42.603 42.059 -0.089 0.000 1.207 184 L HN 0.151 nan 8.230 nan 0.000 0.445 185 Y N -0.231 119.893 120.300 -0.294 0.000 2.432 185 Y HA 0.639 5.191 4.550 0.004 0.000 0.322 185 Y C 0.497 176.036 175.900 -0.603 0.000 1.246 185 Y CA -0.266 57.563 58.100 -0.451 0.000 1.268 185 Y CB 1.920 40.077 38.460 -0.505 0.000 1.276 185 Y HN 0.520 nan 8.280 nan 0.000 0.499 186 S N 2.469 118.105 115.700 -0.107 0.000 2.603 186 S HA 0.715 5.188 4.470 0.005 0.000 0.274 186 S C -1.735 172.960 174.600 0.157 0.000 1.168 186 S CA -0.705 57.516 58.200 0.034 0.000 0.963 186 S CB 0.279 63.502 63.200 0.038 0.000 1.078 186 S HN 0.664 nan 8.310 nan 0.000 0.477 187 L N 2.214 123.593 121.223 0.260 0.000 2.376 187 L HA 1.022 5.365 4.340 0.005 0.000 0.258 187 L C -0.580 176.438 176.870 0.246 0.000 1.013 187 L CA -0.702 54.288 54.840 0.251 0.000 0.822 187 L CB 2.116 44.343 42.059 0.279 0.000 1.388 187 L HN 0.591 nan 8.230 nan 0.000 0.413 188 S N 0.473 116.330 115.700 0.263 0.000 2.532 188 S HA 0.812 5.285 4.470 0.005 0.000 0.301 188 S C -0.566 174.295 174.600 0.436 0.000 1.083 188 S CA -0.568 57.805 58.200 0.289 0.000 1.025 188 S CB 1.728 65.028 63.200 0.168 0.000 1.056 188 S HN 0.868 nan 8.310 nan 0.000 0.494 189 S N 1.225 117.180 115.700 0.425 0.000 2.647 189 S HA 0.693 5.166 4.470 0.005 0.000 0.300 189 S C -0.641 174.287 174.600 0.546 0.000 1.129 189 S CA -0.450 58.048 58.200 0.497 0.000 1.029 189 S CB 0.538 64.024 63.200 0.477 0.000 1.007 189 S HN 1.518 nan 8.310 nan 0.000 0.484 190 V N 2.330 122.468 119.914 0.373 0.000 3.074 190 V HA 1.015 5.138 4.120 0.005 0.000 0.314 190 V C -0.778 175.215 176.094 -0.170 0.000 1.117 190 V CA -0.727 61.646 62.300 0.121 0.000 1.014 190 V CB 1.656 33.599 31.823 0.200 0.000 1.057 190 V HN 0.714 nan 8.190 nan 0.000 0.438 191 V N 1.698 121.383 119.914 -0.383 0.000 2.817 191 V HA 0.679 4.802 4.120 0.005 0.000 0.303 191 V C -0.202 175.693 176.094 -0.332 0.000 1.151 191 V CA 0.410 62.441 62.300 -0.448 0.000 0.929 191 V CB 2.542 33.910 31.823 -0.758 0.000 1.030 191 V HN 1.358 nan 8.190 nan 0.000 0.427 192 T N 4.622 119.047 114.554 -0.214 0.000 2.743 192 T HA 0.706 5.059 4.350 0.005 0.000 0.293 192 T C -0.278 174.316 174.700 -0.177 0.000 0.945 192 T CA -0.345 61.660 62.100 -0.158 0.000 1.030 192 T CB 1.031 69.856 68.868 -0.073 0.000 0.912 192 T HN 1.353 nan 8.240 nan 0.000 0.483 193 V N 0.009 119.807 119.914 -0.194 0.000 2.962 193 V HA 0.772 4.895 4.120 0.005 0.000 0.313 193 V C -3.136 172.907 176.094 -0.084 0.000 1.099 193 V CA -3.440 58.767 62.300 -0.155 0.000 0.971 193 V CB 1.717 33.367 31.823 -0.288 0.000 1.028 193 V HN 0.536 nan 8.190 nan 0.000 0.430 194 P HA 0.197 nan 4.420 nan 0.000 0.271 194 P C 1.026 178.326 177.300 -0.000 0.000 1.216 194 P CA 0.249 63.343 63.100 -0.009 0.000 0.771 194 P CB 1.227 32.932 31.700 0.008 0.000 0.864 195 S N 2.220 117.917 115.700 -0.005 0.000 2.402 195 S HA -0.180 4.293 4.470 0.005 0.000 0.233 195 S C 1.706 176.318 174.600 0.020 0.000 1.030 195 S CA 2.223 60.424 58.200 0.002 0.000 1.003 195 S CB -0.712 62.487 63.200 -0.001 0.000 0.813 195 S HN 0.459 nan 8.310 nan 0.000 0.477 196 S N 0.783 116.497 115.700 0.023 0.000 2.348 196 S HA -0.068 4.405 4.470 0.005 0.000 0.221 196 S C 1.936 176.563 174.600 0.045 0.000 1.033 196 S CA 1.296 59.513 58.200 0.028 0.000 1.010 196 S CB -0.829 62.384 63.200 0.022 0.000 0.891 196 S HN 0.607 nan 8.310 nan 0.000 0.442 197 S N 0.889 116.626 115.700 0.062 0.000 2.653 197 S HA 0.133 4.606 4.470 0.005 0.000 0.233 197 S C 1.343 176.037 174.600 0.157 0.000 0.970 197 S CA 0.012 58.270 58.200 0.096 0.000 0.947 197 S CB -0.725 62.546 63.200 0.119 0.000 0.771 197 S HN 0.321 nan 8.310 nan 0.000 0.538 198 L N 0.556 121.857 121.223 0.130 0.000 1.950 198 L HA 0.008 4.351 4.340 0.005 0.000 0.210 198 L C 2.877 179.829 176.870 0.137 0.000 1.079 198 L CA 1.462 56.397 54.840 0.159 0.000 0.754 198 L CB -1.263 40.847 42.059 0.085 0.000 0.889 198 L HN 0.458 nan 8.230 nan 0.000 0.433 199 G N -0.631 108.216 108.800 0.080 0.000 2.469 199 G HA2 -0.241 3.722 3.960 0.005 0.000 0.219 199 G HA3 -0.241 3.722 3.960 0.005 0.000 0.219 199 G C 0.929 175.853 174.900 0.040 0.000 1.150 199 G CA 1.150 46.283 45.100 0.056 0.000 0.763 199 G HN 0.472 nan 8.290 nan 0.000 0.561 206 Y N 2.128 122.495 120.300 0.111 0.000 2.350 206 Y HA 0.794 5.347 4.550 0.004 0.000 0.338 206 Y C -0.134 175.925 175.900 0.264 0.000 0.961 206 Y CA -1.149 57.070 58.100 0.198 0.000 1.100 206 Y CB 1.276 39.839 38.460 0.172 0.000 1.179 206 Y HN 0.491 nan 8.280 nan 0.000 0.454 207 I N 3.313 124.131 120.570 0.414 0.000 2.569 207 I HA 0.426 4.599 4.170 0.005 0.000 0.290 207 I C -0.550 175.542 176.117 -0.042 0.000 1.088 207 I CA -0.724 60.684 61.300 0.181 0.000 1.047 207 I CB 1.542 39.577 38.000 0.059 0.000 1.237 207 I HN 0.701 nan 8.210 nan 0.000 0.421 208 c N 2.857 121.122 118.600 -0.559 0.000 2.459 208 c HA 0.551 5.124 4.570 0.005 0.000 0.374 208 c C -0.048 173.711 174.090 -0.552 0.000 1.241 208 c CA -0.607 55.016 56.329 -1.178 0.000 2.352 208 c CB 0.421 41.924 42.510 -1.679 0.000 2.490 208 c HN 0.806 nan 8.230 nan 0.000 0.583 209 N N 1.887 120.298 118.700 -0.483 0.000 2.776 209 N HA 0.288 5.031 4.740 0.005 0.000 0.245 209 N C -1.065 174.310 175.510 -0.225 0.000 1.121 209 N CA -0.257 52.636 53.050 -0.262 0.000 0.852 209 N CB 1.675 40.061 38.487 -0.168 0.000 1.142 209 N HN 0.588 nan 8.380 nan 0.000 0.514 210 V N 2.199 121.990 119.914 -0.206 0.000 2.439 210 V HA 0.103 4.226 4.120 0.005 0.000 0.271 210 V C 0.517 176.536 176.094 -0.125 0.000 1.040 210 V CA -0.180 62.022 62.300 -0.164 0.000 1.002 210 V CB 0.394 32.126 31.823 -0.152 0.000 1.000 210 V HN 0.543 nan 8.190 nan 0.000 0.477 211 N N 3.238 121.867 118.700 -0.118 0.000 2.479 211 N HA 0.222 4.965 4.740 0.005 0.000 0.261 211 N C -1.131 174.322 175.510 -0.096 0.000 0.979 211 N CA -0.446 52.550 53.050 -0.091 0.000 0.930 211 N CB 0.900 39.334 38.487 -0.089 0.000 1.172 211 N HN 0.712 nan 8.380 nan 0.000 0.499 212 H N 3.303 122.268 119.070 -0.175 0.000 2.683 212 H HA 0.212 4.773 4.556 0.008 0.000 0.270 212 H C 0.396 175.636 175.328 -0.147 0.000 1.201 212 H CA -0.260 55.664 56.048 -0.206 0.000 1.277 212 H CB 0.777 30.394 29.762 -0.242 0.000 1.400 212 H HN 0.398 nan 8.280 nan 0.000 0.504 213 K N 3.699 124.096 120.400 -0.004 0.000 2.032 213 K HA -0.060 4.263 4.320 0.005 0.000 0.209 213 K C -0.927 175.710 176.600 0.063 0.000 1.048 213 K CA 1.518 57.806 56.287 0.003 0.000 0.927 213 K CB -0.792 31.675 32.500 -0.055 0.000 0.712 213 K HN 0.459 nan 8.250 nan 0.000 0.441 214 P HA -0.103 nan 4.420 nan 0.000 0.214 214 P C 0.864 178.209 177.300 0.075 0.000 1.163 214 P CA 1.482 64.640 63.100 0.097 0.000 0.883 214 P CB 0.069 31.830 31.700 0.101 0.000 0.788 215 S N -1.343 114.376 115.700 0.031 0.000 2.561 215 S HA -0.022 4.451 4.470 0.005 0.000 0.225 215 S C 0.616 175.158 174.600 -0.097 0.000 0.977 215 S CA 0.293 58.396 58.200 -0.163 0.000 0.926 215 S CB -0.993 61.894 63.200 -0.521 0.000 0.769 215 S HN 0.233 nan 8.310 nan 0.000 0.533 216 N N 0.695 119.377 118.700 -0.030 0.000 2.800 216 N HA -0.126 4.617 4.740 0.005 0.000 0.250 216 N C -0.789 174.693 175.510 -0.047 0.000 1.078 216 N CA 0.844 53.877 53.050 -0.027 0.000 0.804 216 N CB -1.847 36.624 38.487 -0.028 0.000 1.135 216 N HN 0.337 nan 8.380 nan 0.000 0.565 217 T N 1.534 116.046 114.554 -0.071 0.000 2.884 217 T HA 0.315 4.668 4.350 0.005 0.000 0.298 217 T C 0.600 175.268 174.700 -0.054 0.000 0.998 217 T CA 0.225 62.276 62.100 -0.082 0.000 1.124 217 T CB 1.562 70.343 68.868 -0.144 0.000 0.931 217 T HN 0.061 nan 8.240 nan 0.000 0.531 218 K N 2.435 122.797 120.400 -0.063 0.000 2.640 218 K HA 0.526 4.850 4.320 0.005 0.000 0.245 218 K C -1.419 175.136 176.600 -0.076 0.000 0.962 218 K CA -0.551 55.696 56.287 -0.067 0.000 0.896 218 K CB 1.854 34.320 32.500 -0.057 0.000 1.147 218 K HN 0.309 nan 8.250 nan 0.000 0.445 219 V N 2.383 122.242 119.914 -0.092 0.000 2.555 219 V HA 0.400 4.523 4.120 0.005 0.000 0.302 219 V C -0.736 175.287 176.094 -0.119 0.000 1.038 219 V CA -0.801 61.438 62.300 -0.101 0.000 0.887 219 V CB 2.017 33.773 31.823 -0.110 0.000 0.991 219 V HN 0.671 nan 8.190 nan 0.000 0.434 220 D N 3.395 123.732 120.400 -0.105 0.000 2.593 220 D HA 0.521 5.164 4.640 0.005 0.000 0.251 220 D C -0.744 175.503 176.300 -0.089 0.000 1.140 220 D CA -0.587 53.347 54.000 -0.110 0.000 0.855 220 D CB 2.740 43.490 40.800 -0.083 0.000 1.267 220 D HN 0.318 nan 8.370 nan 0.000 0.532 221 K N 1.727 122.066 120.400 -0.101 0.000 2.443 221 K HA 0.286 4.609 4.320 0.005 0.000 0.252 221 K C -0.302 176.303 176.600 0.008 0.000 0.933 221 K CA -0.821 55.437 56.287 -0.049 0.000 0.792 221 K CB 2.009 34.475 32.500 -0.058 0.000 1.185 221 K HN 0.305 nan 8.250 nan 0.000 0.425 226 E N 4.358 124.641 120.200 0.138 0.000 2.288 226 E HA 0.652 5.005 4.350 0.005 0.000 0.268 226 E C -2.738 173.913 176.600 0.086 0.000 0.885 226 E CA -1.983 54.486 56.400 0.114 0.000 0.767 226 E CB 3.033 32.790 29.700 0.094 0.000 1.220 226 E HN 0.467 nan 8.360 nan 0.000 0.427 227 P HA 0.075 nan 4.420 nan 0.000 0.276 227 P C -0.330 176.998 177.300 0.047 0.000 1.230 227 P CA -0.169 62.962 63.100 0.053 0.000 0.776 227 P CB 0.630 32.356 31.700 0.043 0.000 0.888 228 K N 0.000 120.425 120.400 0.042 0.000 2.780 228 K HA 0.000 4.323 4.320 0.005 0.000 0.191 228 K CA 0.000 56.309 56.287 0.037 0.000 0.838 228 K CB 0.000 32.518 32.500 0.030 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543