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 1cvz_1_A DATA FIRST_RESID 1 DATA SEQUENCE IPEYVDWRQK GAVTPVKNQG ScGSCWAFSA VVTIEGIIKI RTGNLNQYSE DATA SEQUENCE QELLDcDRRS YGcNGGYPWS ALQLVAQYGI HYRNTYPYEG VQRYcRSREK DATA SEQUENCE GPYAAKTDGV RQVQPYNQGA LLYSIANQPV SVVLQAAGKD FQLYRGGIFV DATA SEQUENCE GPcGNKVDHA VAAVGYGPNY ILIKNSWGTG WGENGYIRIK RGTGNSYGVc DATA SEQUENCE GLYTSSFYPV KN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.191 176.117 0.124 0.000 1.063 1 I CA 0.000 61.379 61.300 0.131 0.000 1.566 1 I CB 0.000 38.122 38.000 0.203 0.000 1.214 2 P HA 0.165 nan 4.420 nan 0.000 0.269 2 P C 0.253 177.613 177.300 0.100 0.000 1.205 2 P CA -0.138 62.995 63.100 0.055 0.000 0.780 2 P CB 0.591 32.268 31.700 -0.038 0.000 0.858 3 E N -0.581 119.654 120.200 0.058 0.000 2.208 3 E HA -0.085 4.261 4.350 -0.006 0.000 0.193 3 E C -0.298 176.162 176.600 -0.235 0.000 0.988 3 E CA 0.913 57.303 56.400 -0.016 0.000 0.828 3 E CB -0.045 29.647 29.700 -0.013 0.000 0.763 3 E HN 0.452 nan 8.360 nan 0.000 0.478 4 Y N -0.679 119.512 120.300 -0.181 0.000 2.406 4 Y HA 0.411 4.957 4.550 -0.007 0.000 0.340 4 Y C -0.538 175.052 175.900 -0.516 0.000 0.975 4 Y CA -0.898 57.002 58.100 -0.333 0.000 1.056 4 Y CB 1.968 40.322 38.460 -0.176 0.000 1.210 4 Y HN -0.343 nan 8.280 nan 0.000 0.448 5 V N 2.975 122.518 119.914 -0.617 0.000 2.760 5 V HA 0.462 4.578 4.120 -0.006 0.000 0.309 5 V C -1.458 174.383 176.094 -0.420 0.000 1.077 5 V CA -0.715 61.203 62.300 -0.637 0.000 0.910 5 V CB 2.171 33.463 31.823 -0.886 0.000 1.008 5 V HN 0.738 nan 8.190 nan 0.000 0.424 6 D N 2.588 122.754 120.400 -0.390 0.000 2.375 6 D HA 0.249 4.885 4.640 -0.006 0.000 0.241 6 D C 0.026 176.185 176.300 -0.235 0.000 1.361 6 D CA -0.430 53.447 54.000 -0.204 0.000 0.995 6 D CB 1.096 41.831 40.800 -0.108 0.000 1.312 6 D HN 0.486 nan 8.370 nan 0.000 0.576 7 W N 2.565 123.861 121.300 -0.006 0.000 2.611 7 W HA 0.011 4.666 4.660 -0.008 0.000 0.251 7 W C 2.107 178.635 176.519 0.014 0.000 1.265 7 W CA 0.060 57.410 57.345 0.009 0.000 1.295 7 W CB 0.288 29.768 29.460 0.033 0.000 1.129 7 W HN 0.287 nan 8.180 nan 0.000 0.630 8 R N -0.072 120.528 120.500 0.165 0.000 2.090 8 R HA -0.126 4.210 4.340 -0.006 0.000 0.228 8 R C 1.950 178.281 176.300 0.052 0.000 1.110 8 R CA 1.227 57.386 56.100 0.098 0.000 0.973 8 R CB -0.540 29.758 30.300 -0.004 0.000 0.869 8 R HN 0.323 nan 8.270 nan 0.000 0.440 9 Q N 0.545 120.344 119.800 -0.003 0.000 2.224 9 Q HA -0.113 4.223 4.340 -0.006 0.000 0.203 9 Q C 1.123 177.119 176.000 -0.006 0.000 0.970 9 Q CA 1.200 56.984 55.803 -0.031 0.000 0.865 9 Q CB 0.162 28.849 28.738 -0.085 0.000 0.922 9 Q HN 0.105 nan 8.270 nan 0.000 0.445 10 K N -0.661 119.757 120.400 0.030 0.000 2.417 10 K HA 0.124 4.440 4.320 -0.006 0.000 0.196 10 K C 0.562 177.258 176.600 0.160 0.000 1.023 10 K CA 0.497 56.838 56.287 0.090 0.000 1.122 10 K CB 0.566 33.133 32.500 0.112 0.000 0.850 10 K HN 0.276 nan 8.250 nan 0.000 0.521 11 G N 0.501 109.381 108.800 0.133 0.000 2.198 11 G HA2 -0.317 3.639 3.960 -0.006 0.000 0.260 11 G HA3 -0.317 3.639 3.960 -0.006 0.000 0.260 11 G C 0.637 175.622 174.900 0.142 0.000 1.025 11 G CA 0.325 45.495 45.100 0.117 0.000 0.769 11 G HN 0.401 nan 8.290 nan 0.000 0.507 12 A N -1.190 121.756 122.820 0.210 0.000 2.348 12 A HA 0.680 4.996 4.320 -0.006 0.000 0.224 12 A C 0.749 178.410 177.584 0.128 0.000 1.227 12 A CA 0.954 53.088 52.037 0.163 0.000 0.885 12 A CB 0.700 19.811 19.000 0.186 0.000 0.933 12 A HN 1.021 nan 8.150 nan 0.000 0.506 13 V N 1.303 121.312 119.914 0.158 0.000 2.540 13 V HA 0.423 4.540 4.120 -0.006 0.000 0.302 13 V C 0.497 176.670 176.094 0.132 0.000 1.035 13 V CA -0.257 62.139 62.300 0.159 0.000 0.873 13 V CB 1.532 33.496 31.823 0.235 0.000 0.992 13 V HN 0.477 nan 8.190 nan 0.000 0.428 14 T N 3.290 117.908 114.554 0.107 0.000 2.824 14 T HA 0.554 4.900 4.350 -0.006 0.000 0.277 14 T C -2.477 172.286 174.700 0.105 0.000 0.975 14 T CA -1.806 60.342 62.100 0.079 0.000 0.966 14 T CB 1.210 70.102 68.868 0.039 0.000 1.054 14 T HN 0.424 nan 8.240 nan 0.000 0.533 15 P HA 0.189 nan 4.420 nan 0.000 0.269 15 P C -0.528 176.826 177.300 0.091 0.000 1.217 15 P CA -0.504 62.657 63.100 0.101 0.000 0.783 15 P CB 0.258 32.003 31.700 0.075 0.000 0.898 16 V N 3.458 123.425 119.914 0.089 0.000 2.585 16 V HA 0.049 4.165 4.120 -0.006 0.000 0.296 16 V C 0.774 176.896 176.094 0.046 0.000 1.035 16 V CA 0.483 62.799 62.300 0.027 0.000 1.084 16 V CB -0.005 31.812 31.823 -0.009 0.000 0.953 16 V HN 0.457 nan 8.190 nan 0.000 0.483 17 K N 3.260 123.685 120.400 0.042 0.000 2.211 17 K HA 0.483 4.799 4.320 -0.006 0.000 0.237 17 K C -0.457 176.117 176.600 -0.043 0.000 1.002 17 K CA -1.008 55.319 56.287 0.067 0.000 0.885 17 K CB 1.084 33.725 32.500 0.236 0.000 1.136 17 K HN 0.552 nan 8.250 nan 0.000 0.448 18 N N 1.378 120.044 118.700 -0.056 0.000 2.442 18 N HA 0.050 4.786 4.740 -0.006 0.000 0.274 18 N C 0.386 175.750 175.510 -0.243 0.000 1.002 18 N CA -0.230 52.756 53.050 -0.107 0.000 0.910 18 N CB 1.270 39.768 38.487 0.018 0.000 1.244 18 N HN 0.548 nan 8.380 nan 0.000 0.492 19 Q N 2.663 122.160 119.800 -0.505 0.000 2.311 19 Q HA 0.197 4.533 4.340 -0.006 0.000 0.203 19 Q C 0.938 176.969 176.000 0.052 0.000 0.954 19 Q CA 0.579 56.048 55.803 -0.556 0.000 0.885 19 Q CB 0.008 28.289 28.738 -0.761 0.000 0.963 19 Q HN 0.673 nan 8.270 nan 0.000 0.471 20 G N 1.451 110.259 108.800 0.013 0.000 2.539 20 G HA2 -0.404 3.552 3.960 -0.006 0.000 0.256 20 G HA3 -0.404 3.552 3.960 -0.006 0.000 0.256 20 G C 0.584 175.481 174.900 -0.006 0.000 1.233 20 G CA 0.653 45.776 45.100 0.039 0.000 0.936 20 G HN 0.693 nan 8.290 nan 0.000 0.571 21 S N -1.411 114.296 115.700 0.011 0.000 2.527 21 S HA 0.218 4.684 4.470 -0.006 0.000 0.222 21 S C 1.463 176.086 174.600 0.039 0.000 0.985 21 S CA 1.170 59.366 58.200 -0.006 0.000 0.921 21 S CB -0.379 62.815 63.200 -0.010 0.000 0.772 21 S HN 1.754 nan 8.310 nan 0.000 0.529 22 c N 3.353 122.010 118.600 0.095 0.000 2.585 22 c HA 0.656 5.222 4.570 -0.006 0.000 0.406 22 c C 1.489 175.686 174.090 0.177 0.000 1.312 22 c CA -0.561 55.858 56.329 0.151 0.000 1.924 22 c CB -0.787 41.850 42.510 0.211 0.000 2.578 22 c HN 0.575 nan 8.230 nan 0.000 0.580 23 G N 4.702 113.623 108.800 0.201 0.000 3.197 23 G HA2 0.240 4.196 3.960 -0.006 0.000 0.257 23 G HA3 0.240 4.196 3.960 -0.006 0.000 0.257 23 G C 0.847 175.970 174.900 0.371 0.000 0.835 23 G CA 0.391 45.642 45.100 0.251 0.000 2.001 23 G HN 1.133 nan 8.290 nan 0.000 0.625 24 S N -1.025 114.827 115.700 0.254 0.000 2.582 24 S HA -0.051 4.415 4.470 -0.006 0.000 0.234 24 S C 2.206 176.755 174.600 -0.085 0.000 0.961 24 S CA 0.217 58.439 58.200 0.036 0.000 0.953 24 S CB -0.852 62.467 63.200 0.198 0.000 0.800 24 S HN 0.771 nan 8.310 nan 0.000 0.471 25 C N 1.325 120.693 119.300 0.114 0.000 2.396 25 C HA -0.116 4.340 4.460 -0.006 0.000 0.277 25 C C 2.699 177.707 174.990 0.031 0.000 1.231 25 C CA 0.710 59.771 59.018 0.072 0.000 1.775 25 C CB -2.098 25.718 27.740 0.125 0.000 2.036 25 C HN 0.882 nan 8.230 nan 0.000 0.484 26 W N 2.473 123.806 121.300 0.054 0.000 2.363 26 W HA 0.021 4.678 4.660 -0.005 0.000 0.296 26 W C 2.252 178.781 176.519 0.017 0.000 1.212 26 W CA 1.449 58.802 57.345 0.014 0.000 1.260 26 W CB -1.595 27.852 29.460 -0.022 0.000 1.131 26 W HN 0.489 nan 8.180 nan 0.000 0.530 27 A N 0.680 122.983 122.820 -0.862 0.000 1.897 27 A HA -0.039 4.277 4.320 -0.006 0.000 0.215 27 A C 1.895 179.186 177.584 -0.488 0.000 1.181 27 A CA 1.275 52.806 52.037 -0.844 0.000 0.620 27 A CB -1.319 16.924 19.000 -1.261 0.000 0.821 27 A HN 0.177 nan 8.150 nan 0.000 0.443 28 F N 0.156 119.862 119.950 -0.407 0.000 2.102 28 F HA -0.140 4.385 4.527 -0.005 0.000 0.298 28 F C 2.995 178.682 175.800 -0.187 0.000 1.105 28 F CA 1.623 59.452 58.000 -0.286 0.000 1.239 28 F CB -0.558 38.269 39.000 -0.287 0.000 0.991 28 F HN 0.260 nan 8.300 nan 0.000 0.474 29 S N -0.111 115.599 115.700 0.017 0.000 2.359 29 S HA -0.230 4.236 4.470 -0.006 0.000 0.224 29 S C 2.320 176.925 174.600 0.009 0.000 1.035 29 S CA 1.332 59.536 58.200 0.006 0.000 1.018 29 S CB -0.639 62.571 63.200 0.018 0.000 0.876 29 S HN 0.309 nan 8.310 nan 0.000 0.448 30 A N 0.692 123.506 122.820 -0.010 0.000 1.902 30 A HA -0.011 4.305 4.320 -0.006 0.000 0.217 30 A C 2.374 179.922 177.584 -0.060 0.000 1.181 30 A CA 1.815 53.840 52.037 -0.019 0.000 0.623 30 A CB -1.097 17.888 19.000 -0.026 0.000 0.818 30 A HN 0.464 nan 8.150 nan 0.000 0.443 31 V N -0.239 119.606 119.914 -0.114 0.000 2.407 31 V HA -0.227 3.890 4.120 -0.006 0.000 0.248 31 V C 2.582 178.665 176.094 -0.018 0.000 1.055 31 V CA 1.920 64.164 62.300 -0.093 0.000 1.049 31 V CB -0.633 31.074 31.823 -0.193 0.000 0.662 31 V HN 0.387 nan 8.190 nan 0.000 0.455 32 V N 0.873 120.778 119.914 -0.015 0.000 2.332 32 V HA -0.275 3.841 4.120 -0.006 0.000 0.248 32 V C 2.802 178.904 176.094 0.013 0.000 1.055 32 V CA 2.582 64.894 62.300 0.020 0.000 1.038 32 V CB -1.226 30.617 31.823 0.033 0.000 0.651 32 V HN 0.847 nan 8.190 nan 0.000 0.450 33 T N -1.487 113.070 114.554 0.004 0.000 2.867 33 T HA -0.083 4.263 4.350 -0.006 0.000 0.268 33 T C 1.786 176.464 174.700 -0.036 0.000 1.057 33 T CA 1.531 63.625 62.100 -0.010 0.000 1.136 33 T CB -0.439 68.450 68.868 0.034 0.000 0.874 33 T HN 0.411 nan 8.240 nan 0.000 0.466 34 I N 1.238 121.785 120.570 -0.038 0.000 2.286 34 I HA -0.065 4.101 4.170 -0.006 0.000 0.245 34 I C 2.853 178.976 176.117 0.010 0.000 1.104 34 I CA 1.413 62.661 61.300 -0.087 0.000 1.397 34 I CB -0.388 37.499 38.000 -0.188 0.000 1.072 34 I HN 0.294 nan 8.210 nan 0.000 0.417 35 E N 0.941 121.226 120.200 0.140 0.000 2.110 35 E HA -0.168 4.178 4.350 -0.006 0.000 0.193 35 E C 2.317 178.964 176.600 0.079 0.000 0.988 35 E CA 1.241 57.773 56.400 0.219 0.000 0.804 35 E CB -0.319 29.471 29.700 0.150 0.000 0.745 35 E HN 0.610 nan 8.360 nan 0.000 0.458 36 G N 1.252 110.039 108.800 -0.021 0.000 2.414 36 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.215 36 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.215 36 G C 1.576 176.359 174.900 -0.195 0.000 1.188 36 G CA 0.398 45.407 45.100 -0.151 0.000 0.783 36 G HN 0.144 nan 8.290 nan 0.000 0.537 37 I N 1.021 121.499 120.570 -0.153 0.000 2.315 37 I HA -0.063 4.103 4.170 -0.006 0.000 0.248 37 I C 2.307 178.377 176.117 -0.078 0.000 1.117 37 I CA 0.524 61.742 61.300 -0.137 0.000 1.404 37 I CB -0.045 37.895 38.000 -0.099 0.000 1.071 37 I HN 0.041 nan 8.210 nan 0.000 0.419 38 I N 0.394 120.948 120.570 -0.027 0.000 2.315 38 I HA -0.232 3.934 4.170 -0.006 0.000 0.248 38 I C 2.370 178.514 176.117 0.045 0.000 1.117 38 I CA 1.207 62.525 61.300 0.029 0.000 1.404 38 I CB -1.420 36.655 38.000 0.126 0.000 1.071 38 I HN 0.265 nan 8.210 nan 0.000 0.419 39 K N 1.885 122.305 120.400 0.033 0.000 2.025 39 K HA -0.083 4.233 4.320 -0.006 0.000 0.207 39 K C 1.962 178.571 176.600 0.014 0.000 1.049 39 K CA 1.471 57.778 56.287 0.034 0.000 0.933 39 K CB -0.446 32.075 32.500 0.034 0.000 0.714 39 K HN 0.244 nan 8.250 nan 0.000 0.438 40 I N 0.023 120.566 120.570 -0.045 0.000 2.361 40 I HA -0.204 3.963 4.170 -0.006 0.000 0.251 40 I C 2.370 178.485 176.117 -0.003 0.000 1.133 40 I CA 1.048 62.327 61.300 -0.036 0.000 1.413 40 I CB -0.118 37.789 38.000 -0.155 0.000 1.073 40 I HN 0.104 nan 8.210 nan 0.000 0.424 41 R N 0.290 120.783 120.500 -0.012 0.000 2.066 41 R HA -0.056 4.280 4.340 -0.006 0.000 0.224 41 R C 2.368 178.678 176.300 0.017 0.000 1.122 41 R CA 1.870 57.970 56.100 0.000 0.000 0.974 41 R CB -0.342 29.950 30.300 -0.013 0.000 0.871 41 R HN 0.455 nan 8.270 nan 0.000 0.435 42 T N -4.826 109.744 114.554 0.027 0.000 3.015 42 T HA 0.257 4.603 4.350 -0.006 0.000 0.250 42 T C 1.381 176.107 174.700 0.044 0.000 1.057 42 T CA 0.545 62.668 62.100 0.039 0.000 1.066 42 T CB 0.813 69.714 68.868 0.054 0.000 0.959 42 T HN 0.324 nan 8.240 nan 0.000 0.488 43 G N 1.373 110.201 108.800 0.047 0.000 2.175 43 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.244 43 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.244 43 G C -0.207 174.724 174.900 0.052 0.000 0.982 43 G CA -0.120 45.010 45.100 0.050 0.000 0.641 43 G HN 0.690 nan 8.290 nan 0.000 0.527 44 N N 0.060 118.797 118.700 0.061 0.000 2.419 44 N HA 0.598 5.334 4.740 -0.006 0.000 0.277 44 N C -0.696 174.855 175.510 0.069 0.000 1.006 44 N CA -0.668 52.419 53.050 0.061 0.000 0.923 44 N CB 2.063 40.595 38.487 0.074 0.000 1.140 44 N HN 0.179 nan 8.380 nan 0.000 0.488 45 L N 3.144 124.392 121.223 0.043 0.000 2.255 45 L HA 0.441 4.777 4.340 -0.006 0.000 0.289 45 L C -0.952 175.908 176.870 -0.017 0.000 1.046 45 L CA -0.214 54.646 54.840 0.033 0.000 0.816 45 L CB -0.103 41.976 42.059 0.033 0.000 1.197 45 L HN 0.552 nan 8.230 nan 0.000 0.427 46 N N 3.624 122.296 118.700 -0.045 0.000 2.380 46 N HA 0.445 5.181 4.740 -0.006 0.000 0.290 46 N C -1.241 174.060 175.510 -0.347 0.000 1.236 46 N CA -0.694 52.227 53.050 -0.215 0.000 0.780 46 N CB 1.730 40.089 38.487 -0.214 0.000 1.438 46 N HN 0.564 nan 8.380 nan 0.000 0.491 47 Q N 0.694 120.261 119.800 -0.388 0.000 2.256 47 Q HA 0.434 4.770 4.340 -0.006 0.000 0.257 47 Q C -1.009 174.709 176.000 -0.468 0.000 0.936 47 Q CA -0.500 55.123 55.803 -0.300 0.000 0.903 47 Q CB 1.476 30.132 28.738 -0.136 0.000 1.263 47 Q HN 0.481 nan 8.270 nan 0.000 0.440 48 Y N -0.263 120.063 120.300 0.043 0.000 2.602 48 Y HA 0.263 4.809 4.550 -0.006 0.000 0.330 48 Y C 0.406 176.269 175.900 -0.063 0.000 1.114 48 Y CA -0.997 57.116 58.100 0.021 0.000 1.182 48 Y CB 1.827 40.269 38.460 -0.030 0.000 1.305 48 Y HN 0.451 nan 8.280 nan 0.000 0.502 49 S N 0.721 116.493 115.700 0.120 0.000 2.422 49 S HA 0.132 4.598 4.470 -0.006 0.000 0.283 49 S C 0.481 174.937 174.600 -0.241 0.000 1.163 49 S CA -0.452 57.711 58.200 -0.063 0.000 1.054 49 S CB 0.195 63.363 63.200 -0.052 0.000 0.967 49 S HN 0.689 nan 8.310 nan 0.000 0.499 50 E N 3.156 123.131 120.200 -0.375 0.000 2.158 50 E HA -0.068 4.278 4.350 -0.006 0.000 0.191 50 E C 1.873 178.243 176.600 -0.384 0.000 0.982 50 E CA 0.561 56.608 56.400 -0.589 0.000 0.823 50 E CB -0.084 28.875 29.700 -1.235 0.000 0.766 50 E HN 0.662 nan 8.360 nan 0.000 0.468 51 Q N 1.102 120.774 119.800 -0.214 0.000 2.124 51 Q HA -0.205 4.132 4.340 -0.006 0.000 0.202 51 Q C 1.895 177.594 176.000 -0.502 0.000 0.977 51 Q CA 1.795 57.489 55.803 -0.181 0.000 0.850 51 Q CB -0.066 28.647 28.738 -0.041 0.000 0.901 51 Q HN 0.380 nan 8.270 nan 0.000 0.429 52 E N -0.724 118.962 120.200 -0.856 0.000 2.077 52 E HA -0.169 4.177 4.350 -0.006 0.000 0.193 52 E C 1.824 178.226 176.600 -0.329 0.000 0.989 52 E CA 1.182 57.052 56.400 -0.883 0.000 0.800 52 E CB -0.134 29.182 29.700 -0.641 0.000 0.746 52 E HN 0.439 nan 8.360 nan 0.000 0.452 53 L N 0.364 121.428 121.223 -0.266 0.000 2.056 53 L HA -0.162 4.174 4.340 -0.006 0.000 0.207 53 L C 2.637 179.529 176.870 0.036 0.000 1.078 53 L CA 0.453 55.222 54.840 -0.118 0.000 0.749 53 L CB -0.416 41.507 42.059 -0.227 0.000 0.901 53 L HN 0.270 nan 8.230 nan 0.000 0.433 54 L N 0.012 121.167 121.223 -0.113 0.000 2.042 54 L HA -0.237 4.099 4.340 -0.006 0.000 0.210 54 L C 1.983 178.962 176.870 0.182 0.000 1.076 54 L CA 1.958 56.854 54.840 0.093 0.000 0.749 54 L CB -0.498 41.572 42.059 0.018 0.000 0.893 54 L HN 0.210 nan 8.230 nan 0.000 0.432 55 D N -1.546 118.892 120.400 0.065 0.000 2.183 55 D HA -0.068 4.569 4.640 -0.006 0.000 0.205 55 D C 2.126 178.481 176.300 0.091 0.000 0.962 55 D CA 1.489 55.542 54.000 0.089 0.000 0.849 55 D CB -0.214 40.636 40.800 0.084 0.000 0.978 55 D HN 0.442 nan 8.370 nan 0.000 0.488 56 c N 0.301 118.937 118.600 0.061 0.000 2.611 56 c HA 0.087 4.653 4.570 -0.006 0.000 0.282 56 c C 1.002 175.114 174.090 0.036 0.000 1.321 56 c CA -0.764 55.589 56.329 0.041 0.000 1.747 56 c CB -0.207 42.312 42.510 0.015 0.000 2.124 56 c HN 0.142 nan 8.230 nan 0.000 0.531 57 D N 1.339 121.793 120.400 0.090 0.000 2.435 57 D HA 0.077 4.713 4.640 -0.006 0.000 0.230 57 D C 1.306 177.604 176.300 -0.004 0.000 1.215 57 D CA 0.096 54.128 54.000 0.054 0.000 0.947 57 D CB 0.278 41.160 40.800 0.137 0.000 1.048 57 D HN 0.114 nan 8.370 nan 0.000 0.512 58 R N 2.753 123.242 120.500 -0.018 0.000 2.307 58 R HA 0.076 4.413 4.340 -0.006 0.000 0.199 58 R C 1.518 177.776 176.300 -0.069 0.000 1.000 58 R CA 0.225 56.311 56.100 -0.023 0.000 1.023 58 R CB -0.067 30.237 30.300 0.007 0.000 0.908 58 R HN 0.470 nan 8.270 nan 0.000 0.473 59 R N -0.223 120.209 120.500 -0.113 0.000 2.193 59 R HA 0.110 4.446 4.340 -0.006 0.000 0.213 59 R C 0.438 176.544 176.300 -0.324 0.000 1.055 59 R CA 0.341 56.357 56.100 -0.140 0.000 0.995 59 R CB 0.288 30.525 30.300 -0.106 0.000 0.893 59 R HN -0.033 nan 8.270 nan 0.000 0.459 60 S N -0.766 114.650 115.700 -0.474 0.000 2.730 60 S HA 0.216 4.682 4.470 -0.006 0.000 0.284 60 S C -0.333 173.789 174.600 -0.796 0.000 1.153 60 S CA -0.580 57.049 58.200 -0.951 0.000 0.995 60 S CB 0.584 62.937 63.200 -1.413 0.000 1.058 60 S HN 0.145 nan 8.310 nan 0.000 0.552 61 Y N 1.030 121.140 120.300 -0.317 0.000 2.708 61 Y HA 0.398 4.944 4.550 -0.007 0.000 0.287 61 Y C 1.518 177.437 175.900 0.031 0.000 1.145 61 Y CA -0.163 57.873 58.100 -0.106 0.000 1.249 61 Y CB -0.780 37.618 38.460 -0.103 0.000 1.152 61 Y HN 0.974 nan 8.280 nan 0.000 0.532 62 G N 0.320 109.246 108.800 0.210 0.000 2.596 62 G HA2 -0.382 3.574 3.960 -0.006 0.000 0.304 62 G HA3 -0.382 3.574 3.960 -0.006 0.000 0.304 62 G C 1.143 176.325 174.900 0.469 0.000 1.189 62 G CA 0.440 45.775 45.100 0.390 0.000 0.986 62 G HN 0.384 nan 8.290 nan 0.000 0.548 63 c N 1.306 120.094 118.600 0.313 0.000 2.539 63 c HA 0.192 4.759 4.570 -0.006 0.000 0.271 63 c C 2.307 176.541 174.090 0.240 0.000 1.412 63 c CA 1.060 57.555 56.329 0.277 0.000 1.729 63 c CB -1.950 40.670 42.510 0.184 0.000 1.739 63 c HN 0.586 nan 8.230 nan 0.000 0.570 64 N N 0.185 119.024 118.700 0.232 0.000 2.336 64 N HA 0.357 5.093 4.740 -0.006 0.000 0.189 64 N C 0.669 176.289 175.510 0.183 0.000 1.113 64 N CA 0.668 53.818 53.050 0.166 0.000 0.858 64 N CB 0.333 38.889 38.487 0.114 0.000 0.970 64 N HN 0.552 nan 8.380 nan 0.000 0.471 65 G N -1.413 107.536 108.800 0.248 0.000 2.371 65 G HA2 0.377 4.333 3.960 -0.006 0.000 0.663 65 G HA3 0.377 4.333 3.960 -0.006 0.000 0.663 65 G C -0.667 173.985 174.900 -0.413 0.000 1.311 65 G CA -0.707 44.468 45.100 0.124 0.000 0.985 65 G HN 0.426 nan 8.290 nan 0.000 0.566 66 G N -1.963 106.292 108.800 -0.908 0.000 2.341 66 G HA2 0.671 4.627 3.960 -0.006 0.000 0.299 66 G HA3 0.671 4.627 3.960 -0.006 0.000 0.299 66 G C -2.033 172.117 174.900 -1.251 0.000 1.274 66 G CA -0.364 43.708 45.100 -1.714 0.000 0.853 66 G HN 1.287 nan 8.290 nan 0.000 0.493 67 Y N -0.048 119.902 120.300 -0.583 0.000 2.350 67 Y HA 0.473 5.020 4.550 -0.006 0.000 0.338 67 Y C -1.729 174.201 175.900 0.050 0.000 0.961 67 Y CA -1.903 56.117 58.100 -0.134 0.000 1.100 67 Y CB 2.642 41.041 38.460 -0.101 0.000 1.179 67 Y HN 0.269 nan 8.280 nan 0.000 0.454 68 P HA -0.175 nan 4.420 nan 0.000 0.217 68 P C 1.439 178.753 177.300 0.023 0.000 1.150 68 P CA 1.402 64.628 63.100 0.211 0.000 0.832 68 P CB 0.149 31.984 31.700 0.225 0.000 0.787 69 W N 0.244 121.301 121.300 -0.405 0.000 2.335 69 W HA -0.186 4.470 4.660 -0.007 0.000 0.311 69 W C 2.574 178.883 176.519 -0.349 0.000 1.213 69 W CA 2.175 59.074 57.345 -0.743 0.000 1.274 69 W CB -1.087 27.633 29.460 -1.233 0.000 1.148 69 W HN -0.146 nan 8.180 nan 0.000 0.498 70 S N 0.060 115.618 115.700 -0.237 0.000 2.368 70 S HA -0.182 4.284 4.470 -0.006 0.000 0.225 70 S C 2.026 176.459 174.600 -0.278 0.000 1.030 70 S CA 1.927 59.891 58.200 -0.394 0.000 0.999 70 S CB -0.884 62.254 63.200 -0.104 0.000 0.844 70 S HN 0.369 nan 8.310 nan 0.000 0.459 71 A N 1.122 123.906 122.820 -0.060 0.000 1.930 71 A HA 0.101 4.417 4.320 -0.006 0.000 0.217 71 A C 2.165 179.676 177.584 -0.122 0.000 1.175 71 A CA 1.212 53.269 52.037 0.033 0.000 0.627 71 A CB -0.671 18.472 19.000 0.238 0.000 0.815 71 A HN 0.570 nan 8.150 nan 0.000 0.443 72 L N -0.803 120.304 121.223 -0.194 0.000 2.156 72 L HA -0.163 4.173 4.340 -0.006 0.000 0.208 72 L C 2.795 179.469 176.870 -0.326 0.000 1.095 72 L CA 0.818 55.520 54.840 -0.231 0.000 0.770 72 L CB -0.381 41.565 42.059 -0.188 0.000 0.914 72 L HN 0.407 nan 8.230 nan 0.000 0.439 73 Q N -0.356 119.148 119.800 -0.493 0.000 2.123 73 Q HA -0.170 4.166 4.340 -0.006 0.000 0.199 73 Q C 2.280 178.073 176.000 -0.344 0.000 0.966 73 Q CA 1.231 56.716 55.803 -0.529 0.000 0.845 73 Q CB -0.201 28.028 28.738 -0.849 0.000 0.907 73 Q HN 0.380 nan 8.270 nan 0.000 0.439 74 L N 0.168 121.238 121.223 -0.254 0.000 2.056 74 L HA -0.125 4.211 4.340 -0.006 0.000 0.207 74 L C 2.166 178.959 176.870 -0.127 0.000 1.078 74 L CA 1.151 55.934 54.840 -0.094 0.000 0.749 74 L CB -0.316 41.719 42.059 -0.041 0.000 0.901 74 L HN -0.072 nan 8.230 nan 0.000 0.433 75 V N -0.339 119.453 119.914 -0.203 0.000 2.626 75 V HA -0.196 3.920 4.120 -0.006 0.000 0.252 75 V C 2.639 178.558 176.094 -0.291 0.000 1.067 75 V CA 1.347 63.488 62.300 -0.265 0.000 1.081 75 V CB -1.072 30.598 31.823 -0.256 0.000 0.686 75 V HN 0.566 nan 8.190 nan 0.000 0.468 76 A N -0.606 122.050 122.820 -0.273 0.000 1.929 76 A HA -0.196 4.120 4.320 -0.006 0.000 0.216 76 A C 2.157 179.557 177.584 -0.307 0.000 1.176 76 A CA 1.768 53.646 52.037 -0.265 0.000 0.628 76 A CB -0.311 18.542 19.000 -0.245 0.000 0.816 76 A HN 0.499 nan 8.150 nan 0.000 0.444 77 Q N -1.930 117.642 119.800 -0.380 0.000 2.123 77 Q HA 0.021 4.357 4.340 -0.006 0.000 0.196 77 Q C 1.355 176.898 176.000 -0.762 0.000 0.958 77 Q CA 1.718 57.171 55.803 -0.583 0.000 0.841 77 Q CB -0.202 28.103 28.738 -0.721 0.000 0.915 77 Q HN 0.719 nan 8.270 nan 0.000 0.455 78 Y N -1.898 118.222 120.300 -0.301 0.000 2.439 78 Y HA 0.552 5.098 4.550 -0.007 0.000 0.281 78 Y C 1.149 176.518 175.900 -0.886 0.000 1.145 78 Y CA 0.557 58.400 58.100 -0.430 0.000 1.252 78 Y CB 0.323 38.580 38.460 -0.338 0.000 1.271 78 Y HN 0.129 nan 8.280 nan 0.000 0.516 79 G N 0.129 108.441 108.800 -0.813 0.000 2.346 79 G HA2 0.194 4.150 3.960 -0.006 0.000 0.294 79 G HA3 0.194 4.150 3.960 -0.006 0.000 0.294 79 G C -1.971 172.447 174.900 -0.802 0.000 1.294 79 G CA -0.469 44.089 45.100 -0.903 0.000 0.962 79 G HN 0.208 nan 8.290 nan 0.000 0.508 80 I N -0.664 119.618 120.570 -0.479 0.000 2.913 80 I HA 0.632 4.798 4.170 -0.006 0.000 0.302 80 I C -0.478 175.614 176.117 -0.042 0.000 1.246 80 I CA -1.016 60.176 61.300 -0.180 0.000 1.010 80 I CB 2.156 40.016 38.000 -0.232 0.000 1.259 80 I HN 0.780 nan 8.210 nan 0.000 0.434 81 H N 3.829 123.015 119.070 0.194 0.000 2.517 81 H HA 0.412 4.964 4.556 -0.007 0.000 0.346 81 H C -1.168 174.300 175.328 0.233 0.000 1.222 81 H CA 0.150 56.305 56.048 0.178 0.000 1.314 81 H CB 0.880 30.799 29.762 0.262 0.000 1.609 81 H HN 0.324 nan 8.280 nan 0.000 0.571 82 Y N 0.517 121.043 120.300 0.377 0.000 2.457 82 Y HA -0.018 4.528 4.550 -0.006 0.000 0.341 82 Y C 1.977 177.947 175.900 0.115 0.000 1.240 82 Y CA 0.070 58.254 58.100 0.140 0.000 1.437 82 Y CB 0.397 38.891 38.460 0.056 0.000 1.328 82 Y HN 0.587 nan 8.280 nan 0.000 0.588 83 R N 1.347 121.960 120.500 0.189 0.000 2.096 83 R HA -0.165 4.172 4.340 -0.006 0.000 0.235 83 R C 1.479 177.853 176.300 0.123 0.000 1.127 83 R CA 1.687 57.855 56.100 0.113 0.000 0.968 83 R CB -0.100 30.213 30.300 0.022 0.000 0.861 83 R HN 0.855 nan 8.270 nan 0.000 0.440 84 N N -1.034 117.724 118.700 0.096 0.000 2.309 84 N HA -0.099 4.637 4.740 -0.006 0.000 0.182 84 N C 1.048 176.613 175.510 0.091 0.000 1.018 84 N CA 1.414 54.504 53.050 0.067 0.000 0.876 84 N CB -0.159 38.333 38.487 0.009 0.000 0.972 84 N HN 0.132 nan 8.380 nan 0.000 0.434 85 T N -0.477 114.171 114.554 0.158 0.000 2.942 85 T HA -0.099 4.247 4.350 -0.006 0.000 0.265 85 T C -0.023 174.716 174.700 0.065 0.000 1.062 85 T CA 0.857 63.024 62.100 0.112 0.000 1.139 85 T CB -0.112 68.872 68.868 0.192 0.000 0.883 85 T HN 0.236 nan 8.240 nan 0.000 0.468 86 Y N 2.803 123.109 120.300 0.010 0.000 2.535 86 Y HA 0.334 4.880 4.550 -0.007 0.000 0.351 86 Y C -2.753 173.158 175.900 0.018 0.000 1.050 86 Y CA -3.850 54.235 58.100 -0.026 0.000 1.168 86 Y CB 0.966 39.407 38.460 -0.030 0.000 1.116 86 Y HN 0.014 nan 8.280 nan 0.000 0.654 87 P HA 0.009 nan 4.420 nan 0.000 0.272 87 P C -0.644 176.778 177.300 0.203 0.000 1.240 87 P CA -0.118 63.089 63.100 0.178 0.000 0.791 87 P CB 1.274 33.044 31.700 0.117 0.000 0.978 88 Y N 1.037 121.367 120.300 0.050 0.000 2.465 88 Y HA 0.029 4.575 4.550 -0.008 0.000 0.331 88 Y C 1.425 177.371 175.900 0.077 0.000 1.102 88 Y CA 0.608 58.740 58.100 0.053 0.000 1.358 88 Y CB 0.402 38.916 38.460 0.090 0.000 1.213 88 Y HN 0.442 nan 8.280 nan 0.000 0.525 89 E N 2.928 122.830 120.200 -0.496 0.000 2.465 89 E HA 0.181 4.527 4.350 -0.006 0.000 0.209 89 E C 1.292 177.564 176.600 -0.547 0.000 0.951 89 E CA 0.434 56.611 56.400 -0.371 0.000 0.997 89 E CB 0.533 30.137 29.700 -0.160 0.000 1.025 89 E HN 1.042 nan 8.360 nan 0.000 0.500 90 G N 1.813 109.955 108.800 -1.097 0.000 2.148 90 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.254 90 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.254 90 G C -0.084 174.696 174.900 -0.199 0.000 0.981 90 G CA 0.519 45.238 45.100 -0.635 0.000 0.670 90 G HN 0.274 nan 8.290 nan 0.000 0.528 91 V N -0.303 119.512 119.914 -0.165 0.000 2.888 91 V HA 0.679 4.795 4.120 -0.006 0.000 0.309 91 V C -0.045 176.055 176.094 0.010 0.000 1.114 91 V CA -0.413 61.868 62.300 -0.031 0.000 0.940 91 V CB 1.947 33.758 31.823 -0.021 0.000 1.021 91 V HN 0.470 nan 8.190 nan 0.000 0.426 92 Q N 5.515 125.355 119.800 0.068 0.000 2.296 92 Q HA 0.474 4.811 4.340 -0.006 0.000 0.262 92 Q C -0.247 175.813 176.000 0.101 0.000 0.981 92 Q CA -0.080 55.782 55.803 0.100 0.000 0.905 92 Q CB 0.803 29.623 28.738 0.136 0.000 1.186 92 Q HN 0.751 nan 8.270 nan 0.000 0.399 93 R N 1.772 122.341 120.500 0.115 0.000 3.151 93 R HA 0.334 4.671 4.340 -0.006 0.000 0.231 93 R C -0.978 175.446 176.300 0.206 0.000 1.511 93 R CA -0.853 55.345 56.100 0.164 0.000 1.047 93 R CB 0.529 30.912 30.300 0.137 0.000 1.565 93 R HN 0.598 nan 8.270 nan 0.000 0.513 94 Y N -1.199 119.141 120.300 0.065 0.000 2.300 94 Y HA 0.310 4.856 4.550 -0.006 0.000 0.328 94 Y C 0.212 176.174 175.900 0.104 0.000 1.270 94 Y CA -2.002 56.137 58.100 0.064 0.000 1.352 94 Y CB 0.242 38.722 38.460 0.033 0.000 1.286 94 Y HN 0.400 nan 8.280 nan 0.000 0.536 95 c N 4.688 123.348 118.600 0.100 0.000 2.657 95 c HA 0.274 4.841 4.570 -0.006 0.000 0.404 95 c C 1.046 175.096 174.090 -0.067 0.000 1.369 95 c CA -0.390 55.974 56.329 0.058 0.000 1.665 95 c CB -1.495 41.063 42.510 0.079 0.000 2.453 95 c HN 0.995 nan 8.230 nan 0.000 0.599 96 R N 3.577 124.016 120.500 -0.102 0.000 2.552 96 R HA 0.090 4.426 4.340 -0.006 0.000 0.314 96 R C 1.909 178.095 176.300 -0.190 0.000 1.041 96 R CA -0.090 55.802 56.100 -0.347 0.000 1.076 96 R CB 0.261 30.095 30.300 -0.778 0.000 1.290 96 R HN 0.755 nan 8.270 nan 0.000 0.563 97 S N 1.342 117.108 115.700 0.110 0.000 2.383 97 S HA -0.196 4.270 4.470 -0.006 0.000 0.229 97 S C 1.613 176.218 174.600 0.008 0.000 1.030 97 S CA 1.495 59.816 58.200 0.201 0.000 1.002 97 S CB 0.008 63.402 63.200 0.322 0.000 0.829 97 S HN 0.350 nan 8.310 nan 0.000 0.467 98 R N 2.263 122.740 120.500 -0.038 0.000 2.062 98 R HA -0.073 4.263 4.340 -0.006 0.000 0.231 98 R C 2.214 178.462 176.300 -0.087 0.000 1.136 98 R CA 1.563 57.624 56.100 -0.064 0.000 0.948 98 R CB -0.956 29.329 30.300 -0.025 0.000 0.845 98 R HN 0.727 nan 8.270 nan 0.000 0.430 99 E N 1.677 121.814 120.200 -0.105 0.000 2.265 99 E HA -0.176 4.170 4.350 -0.006 0.000 0.196 99 E C 1.029 177.530 176.600 -0.165 0.000 0.996 99 E CA 1.175 57.507 56.400 -0.114 0.000 0.832 99 E CB -0.165 29.473 29.700 -0.104 0.000 0.756 99 E HN 0.292 nan 8.360 nan 0.000 0.491 100 K N 0.844 121.088 120.400 -0.260 0.000 2.476 100 K HA 0.184 4.500 4.320 -0.006 0.000 0.196 100 K C 0.468 176.967 176.600 -0.167 0.000 1.025 100 K CA 0.234 56.322 56.287 -0.333 0.000 1.138 100 K CB 0.644 32.748 32.500 -0.660 0.000 0.860 100 K HN 0.339 nan 8.250 nan 0.000 0.515 101 G N 2.395 111.158 108.800 -0.063 0.000 2.681 101 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.220 101 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.220 101 G C -2.734 172.195 174.900 0.049 0.000 1.353 101 G CA -1.015 44.091 45.100 0.011 0.000 0.872 101 G HN 0.042 nan 8.290 nan 0.000 0.557 102 P HA 0.345 nan 4.420 nan 0.000 0.272 102 P C -0.446 176.695 177.300 -0.265 0.000 1.223 102 P CA 0.001 63.010 63.100 -0.153 0.000 0.784 102 P CB 0.228 31.894 31.700 -0.056 0.000 0.923 103 Y N 0.347 120.469 120.300 -0.297 0.000 2.457 103 Y HA 0.156 4.702 4.550 -0.007 0.000 0.341 103 Y C 1.960 177.636 175.900 -0.374 0.000 1.240 103 Y CA 0.268 58.034 58.100 -0.555 0.000 1.437 103 Y CB -0.182 38.055 38.460 -0.372 0.000 1.328 103 Y HN 0.463 nan 8.280 nan 0.000 0.588 104 A N 1.963 124.621 122.820 -0.270 0.000 1.935 104 A HA 0.489 4.805 4.320 -0.006 0.000 0.214 104 A C 0.879 178.324 177.584 -0.231 0.000 1.178 104 A CA 1.150 52.946 52.037 -0.401 0.000 0.640 104 A CB -0.290 18.113 19.000 -0.995 0.000 0.825 104 A HN 0.752 nan 8.150 nan 0.000 0.447 105 A N -1.217 121.456 122.820 -0.246 0.000 2.587 105 A HA 0.703 5.019 4.320 -0.006 0.000 0.293 105 A C -0.691 176.706 177.584 -0.311 0.000 1.087 105 A CA -0.548 51.322 52.037 -0.278 0.000 0.692 105 A CB 1.197 19.912 19.000 -0.476 0.000 1.291 105 A HN 0.211 nan 8.150 nan 0.000 0.407 106 K N 0.319 120.563 120.400 -0.260 0.000 2.523 106 K HA 0.651 4.968 4.320 -0.006 0.000 0.257 106 K C -0.589 175.880 176.600 -0.219 0.000 0.932 106 K CA -0.210 55.920 56.287 -0.262 0.000 0.812 106 K CB 2.026 34.400 32.500 -0.210 0.000 1.326 106 K HN 0.974 nan 8.250 nan 0.000 0.433 107 T N -1.209 113.211 114.554 -0.223 0.000 2.937 107 T HA 0.352 4.698 4.350 -0.006 0.000 0.283 107 T C 0.225 174.832 174.700 -0.156 0.000 1.012 107 T CA -0.677 61.318 62.100 -0.175 0.000 0.997 107 T CB 1.155 69.918 68.868 -0.174 0.000 1.136 107 T HN 0.485 nan 8.240 nan 0.000 0.551 108 D N -0.392 119.936 120.400 -0.120 0.000 2.379 108 D HA 0.338 4.975 4.640 -0.006 0.000 0.208 108 D C 0.959 177.194 176.300 -0.108 0.000 1.065 108 D CA 0.401 54.337 54.000 -0.107 0.000 0.848 108 D CB 0.824 41.579 40.800 -0.074 0.000 0.949 108 D HN 0.881 nan 8.370 nan 0.000 0.509 109 G N -0.092 108.638 108.800 -0.115 0.000 2.323 109 G HA2 0.340 4.296 3.960 -0.006 0.000 0.291 109 G HA3 0.340 4.296 3.960 -0.006 0.000 0.291 109 G C -2.132 172.697 174.900 -0.119 0.000 1.278 109 G CA -0.323 44.708 45.100 -0.115 0.000 0.860 109 G HN 0.047 nan 8.290 nan 0.000 0.504 110 V N -0.016 119.837 119.914 -0.103 0.000 2.932 110 V HA 0.879 4.995 4.120 -0.006 0.000 0.307 110 V C -1.039 175.015 176.094 -0.067 0.000 1.147 110 V CA -0.840 61.405 62.300 -0.092 0.000 0.951 110 V CB 1.965 33.736 31.823 -0.088 0.000 1.031 110 V HN 0.921 nan 8.190 nan 0.000 0.426 111 R N 3.841 124.174 120.500 -0.278 0.000 2.807 111 R HA 0.541 4.877 4.340 -0.006 0.000 0.276 111 R C -1.222 174.894 176.300 -0.307 0.000 0.979 111 R CA -0.765 55.131 56.100 -0.339 0.000 0.928 111 R CB 2.581 32.537 30.300 -0.573 0.000 1.191 111 R HN 0.803 nan 8.270 nan 0.000 0.471 112 Q N 1.568 121.272 119.800 -0.160 0.000 2.256 112 Q HA 0.340 4.677 4.340 -0.006 0.000 0.257 112 Q C -0.848 175.037 176.000 -0.190 0.000 0.936 112 Q CA -0.674 54.919 55.803 -0.349 0.000 0.903 112 Q CB 1.872 30.368 28.738 -0.404 0.000 1.263 112 Q HN 0.347 nan 8.270 nan 0.000 0.440 113 V N 3.725 123.539 119.914 -0.166 0.000 2.686 113 V HA 0.019 4.135 4.120 -0.006 0.000 0.295 113 V C 0.207 176.227 176.094 -0.124 0.000 1.055 113 V CA -0.261 62.030 62.300 -0.016 0.000 1.050 113 V CB 1.270 33.095 31.823 0.003 0.000 0.984 113 V HN 0.846 nan 8.190 nan 0.000 0.482 114 Q N 5.839 125.595 119.800 -0.073 0.000 2.239 114 Q HA 0.056 4.392 4.340 -0.006 0.000 0.286 114 Q C -2.293 173.617 176.000 -0.151 0.000 1.102 114 Q CA -0.935 54.808 55.803 -0.099 0.000 0.936 114 Q CB 0.542 29.244 28.738 -0.059 0.000 1.127 114 Q HN 0.494 nan 8.270 nan 0.000 0.380 115 P HA -0.055 nan 4.420 nan 0.000 0.272 115 P C -1.211 175.929 177.300 -0.268 0.000 1.240 115 P CA 0.006 62.869 63.100 -0.395 0.000 0.791 115 P CB 0.261 31.553 31.700 -0.680 0.000 0.978 116 Y N -2.081 118.261 120.300 0.069 0.000 3.825 116 Y HA -0.228 4.318 4.550 -0.007 0.000 0.221 116 Y C 0.302 176.208 175.900 0.010 0.000 1.195 116 Y CA 0.406 58.554 58.100 0.079 0.000 1.699 116 Y CB -2.658 35.786 38.460 -0.028 0.000 1.531 116 Y HN 0.375 nan 8.280 nan 0.000 0.640 117 N N 0.361 119.056 118.700 -0.007 0.000 2.558 117 N HA 0.178 4.915 4.740 -0.006 0.000 0.285 117 N C 0.790 176.046 175.510 -0.422 0.000 1.112 117 N CA -0.119 52.847 53.050 -0.141 0.000 0.857 117 N CB 1.334 39.760 38.487 -0.102 0.000 1.376 117 N HN 0.489 nan 8.380 nan 0.000 0.526 118 Q N 2.668 122.143 119.800 -0.542 0.000 2.050 118 Q HA -0.070 4.266 4.340 -0.006 0.000 0.202 118 Q C 1.543 177.291 176.000 -0.420 0.000 0.980 118 Q CA 2.341 57.693 55.803 -0.751 0.000 0.840 118 Q CB -0.211 28.294 28.738 -0.387 0.000 0.898 118 Q HN 0.793 nan 8.270 nan 0.000 0.424 119 G N 0.271 108.914 108.800 -0.262 0.000 2.440 119 G HA2 -0.303 3.653 3.960 -0.006 0.000 0.218 119 G HA3 -0.303 3.653 3.960 -0.006 0.000 0.218 119 G C 1.456 176.271 174.900 -0.141 0.000 1.154 119 G CA 0.992 45.979 45.100 -0.189 0.000 0.767 119 G HN 0.520 nan 8.290 nan 0.000 0.552 120 A N 0.205 122.944 122.820 -0.135 0.000 1.902 120 A HA 0.072 4.389 4.320 -0.006 0.000 0.217 120 A C 2.355 179.915 177.584 -0.039 0.000 1.181 120 A CA 1.704 53.710 52.037 -0.052 0.000 0.623 120 A CB -0.401 18.560 19.000 -0.065 0.000 0.818 120 A HN 0.434 nan 8.150 nan 0.000 0.443 121 L N -0.243 120.890 121.223 -0.150 0.000 2.056 121 L HA -0.034 4.302 4.340 -0.006 0.000 0.207 121 L C 2.250 179.062 176.870 -0.097 0.000 1.078 121 L CA 1.530 56.297 54.840 -0.122 0.000 0.749 121 L CB -0.497 41.448 42.059 -0.191 0.000 0.901 121 L HN 0.398 nan 8.230 nan 0.000 0.433 122 L N -1.871 119.240 121.223 -0.188 0.000 2.083 122 L HA -0.243 4.093 4.340 -0.006 0.000 0.209 122 L C 2.502 179.317 176.870 -0.092 0.000 1.083 122 L CA 1.348 56.009 54.840 -0.299 0.000 0.752 122 L CB -0.845 40.870 42.059 -0.573 0.000 0.899 122 L HN 0.339 nan 8.230 nan 0.000 0.433 123 Y N 0.699 120.914 120.300 -0.143 0.000 2.181 123 Y HA -0.245 4.301 4.550 -0.006 0.000 0.288 123 Y C 2.773 178.646 175.900 -0.045 0.000 1.146 123 Y CA 1.571 59.629 58.100 -0.069 0.000 1.164 123 Y CB -0.294 38.119 38.460 -0.079 0.000 0.982 123 Y HN 0.052 nan 8.280 nan 0.000 0.515 124 S N 0.429 116.025 115.700 -0.174 0.000 2.368 124 S HA -0.162 4.304 4.470 -0.006 0.000 0.224 124 S C 2.099 176.586 174.600 -0.189 0.000 1.029 124 S CA 1.632 59.627 58.200 -0.342 0.000 0.988 124 S CB -0.498 62.541 63.200 -0.268 0.000 0.838 124 S HN 0.491 nan 8.310 nan 0.000 0.462 125 I N 1.781 122.360 120.570 0.016 0.000 2.286 125 I HA -0.201 3.965 4.170 -0.006 0.000 0.248 125 I C 2.610 178.955 176.117 0.381 0.000 1.115 125 I CA 1.053 62.488 61.300 0.224 0.000 1.392 125 I CB -0.441 37.759 38.000 0.333 0.000 1.065 125 I HN 0.259 nan 8.210 nan 0.000 0.418 126 A N 0.541 123.528 122.820 0.279 0.000 2.019 126 A HA -0.167 4.150 4.320 -0.006 0.000 0.219 126 A C 2.060 179.794 177.584 0.251 0.000 1.164 126 A CA 1.554 53.733 52.037 0.237 0.000 0.644 126 A CB -0.497 18.619 19.000 0.193 0.000 0.805 126 A HN 0.448 nan 8.150 nan 0.000 0.449 127 N N -0.651 118.102 118.700 0.088 0.000 2.387 127 N HA 0.016 4.753 4.740 -0.006 0.000 0.176 127 N C 0.487 176.015 175.510 0.031 0.000 1.022 127 N CA 1.103 54.168 53.050 0.024 0.000 0.883 127 N CB 0.182 38.488 38.487 -0.303 0.000 1.019 127 N HN 0.885 nan 8.380 nan 0.000 0.435 128 Q N -0.759 118.982 119.800 -0.098 0.000 2.776 128 Q HA 0.400 4.736 4.340 -0.006 0.000 0.289 128 Q C -3.351 172.433 176.000 -0.360 0.000 0.912 128 Q CA -1.499 53.990 55.803 -0.523 0.000 0.789 128 Q CB 1.563 30.065 28.738 -0.394 0.000 1.498 128 Q HN -0.232 nan 8.270 nan 0.000 0.408 129 P HA 0.168 nan 4.420 nan 0.000 0.271 129 P C -1.014 176.274 177.300 -0.021 0.000 1.216 129 P CA -0.047 62.972 63.100 -0.135 0.000 0.771 129 P CB 0.832 32.451 31.700 -0.135 0.000 0.864 130 V N 2.291 122.248 119.914 0.072 0.000 2.680 130 V HA 0.370 4.487 4.120 -0.006 0.000 0.309 130 V C 0.276 176.457 176.094 0.145 0.000 1.052 130 V CA -0.641 61.737 62.300 0.130 0.000 0.908 130 V CB 1.953 33.853 31.823 0.128 0.000 1.001 130 V HN 0.457 nan 8.190 nan 0.000 0.431 131 S N 3.439 119.247 115.700 0.181 0.000 2.474 131 S HA 0.580 5.046 4.470 -0.006 0.000 0.276 131 S C -0.450 174.259 174.600 0.182 0.000 1.227 131 S CA -0.396 57.909 58.200 0.174 0.000 1.050 131 S CB 0.392 63.725 63.200 0.222 0.000 0.939 131 S HN 1.037 nan 8.310 nan 0.000 0.490 132 V N 3.355 123.349 119.914 0.133 0.000 3.074 132 V HA 0.949 5.066 4.120 -0.006 0.000 0.314 132 V C -0.203 175.943 176.094 0.085 0.000 1.117 132 V CA -0.804 61.570 62.300 0.124 0.000 1.014 132 V CB 1.391 33.295 31.823 0.135 0.000 1.057 132 V HN 0.840 nan 8.190 nan 0.000 0.438 133 V N 1.343 121.310 119.914 0.089 0.000 2.960 133 V HA 0.922 5.038 4.120 -0.006 0.000 0.315 133 V C -0.477 175.640 176.094 0.037 0.000 1.087 133 V CA -0.539 61.794 62.300 0.054 0.000 0.982 133 V CB 1.454 33.334 31.823 0.094 0.000 1.039 133 V HN 1.597 nan 8.190 nan 0.000 0.437 134 L N -0.133 121.085 121.223 -0.008 0.000 2.720 134 L HA 0.596 4.932 4.340 -0.006 0.000 0.261 134 L C -1.093 175.714 176.870 -0.104 0.000 1.046 134 L CA -0.760 54.052 54.840 -0.046 0.000 0.886 134 L CB 2.270 44.289 42.059 -0.067 0.000 1.493 134 L HN 0.870 nan 8.230 nan 0.000 0.407 135 Q N 0.976 120.697 119.800 -0.131 0.000 2.349 135 Q HA 0.544 4.881 4.340 -0.006 0.000 0.254 135 Q C 0.012 175.797 176.000 -0.359 0.000 0.980 135 Q CA 0.354 56.074 55.803 -0.139 0.000 0.924 135 Q CB 1.718 30.427 28.738 -0.050 0.000 1.209 135 Q HN 0.860 nan 8.270 nan 0.000 0.445 136 A N 3.592 126.186 122.820 -0.376 0.000 2.343 136 A HA 0.257 4.574 4.320 -0.006 0.000 0.223 136 A C 1.649 179.212 177.584 -0.035 0.000 1.214 136 A CA 0.738 52.446 52.037 -0.549 0.000 0.900 136 A CB 0.160 18.851 19.000 -0.516 0.000 0.942 136 A HN 0.816 nan 8.150 nan 0.000 0.507 137 A N 0.528 123.343 122.820 -0.007 0.000 1.978 137 A HA 0.229 4.545 4.320 -0.006 0.000 0.220 137 A C 1.652 179.297 177.584 0.102 0.000 1.170 137 A CA 1.203 53.268 52.037 0.047 0.000 0.636 137 A CB -1.181 17.835 19.000 0.027 0.000 0.810 137 A HN 0.825 nan 8.150 nan 0.000 0.448 138 G N -0.250 108.638 108.800 0.145 0.000 2.432 138 G HA2 0.298 4.254 3.960 -0.006 0.000 0.239 138 G HA3 0.298 4.254 3.960 -0.006 0.000 0.239 138 G C 0.823 175.874 174.900 0.252 0.000 1.291 138 G CA 0.132 45.347 45.100 0.192 0.000 0.863 138 G HN 0.587 nan 8.290 nan 0.000 0.560 139 K N 1.161 121.679 120.400 0.197 0.000 2.280 139 K HA -0.091 4.225 4.320 -0.006 0.000 0.202 139 K C 0.833 177.587 176.600 0.255 0.000 1.047 139 K CA 1.330 57.733 56.287 0.193 0.000 0.942 139 K CB 0.125 32.701 32.500 0.127 0.000 0.739 139 K HN 0.476 nan 8.250 nan 0.000 0.457 140 D N 0.725 121.314 120.400 0.316 0.000 2.117 140 D HA -0.124 4.512 4.640 -0.006 0.000 0.198 140 D C 1.724 178.314 176.300 0.483 0.000 0.982 140 D CA 0.985 55.232 54.000 0.411 0.000 0.828 140 D CB -0.165 40.906 40.800 0.452 0.000 0.967 140 D HN 0.195 nan 8.370 nan 0.000 0.464 141 F N 1.909 122.056 119.950 0.328 0.000 2.128 141 F HA -0.118 4.409 4.527 -0.001 0.000 0.295 141 F C 2.555 178.579 175.800 0.373 0.000 1.100 141 F CA 1.254 59.292 58.000 0.062 0.000 1.260 141 F CB -0.069 38.999 39.000 0.114 0.000 1.009 141 F HN -0.170 nan 8.300 nan 0.000 0.476 142 Q N 0.022 120.185 119.800 0.606 0.000 2.124 142 Q HA -0.152 4.184 4.340 -0.006 0.000 0.202 142 Q C 1.755 178.070 176.000 0.526 0.000 0.977 142 Q CA 1.500 57.655 55.803 0.588 0.000 0.850 142 Q CB -0.218 28.687 28.738 0.280 0.000 0.901 142 Q HN 0.452 nan 8.270 nan 0.000 0.429 143 L N 0.119 121.523 121.223 0.301 0.000 2.653 143 L HA 0.133 4.469 4.340 -0.006 0.000 0.231 143 L C 0.160 177.040 176.870 0.017 0.000 1.153 143 L CA -0.621 54.310 54.840 0.152 0.000 0.933 143 L CB -0.138 41.989 42.059 0.113 0.000 1.175 143 L HN 0.183 nan 8.230 nan 0.000 0.473 144 Y N 1.535 121.708 120.300 -0.212 0.000 2.620 144 Y HA -0.084 4.467 4.550 0.002 0.000 0.330 144 Y C 1.403 176.926 175.900 -0.628 0.000 1.186 144 Y CA 0.528 58.346 58.100 -0.470 0.000 1.467 144 Y CB 0.380 38.337 38.460 -0.838 0.000 1.262 144 Y HN 0.056 nan 8.280 nan 0.000 0.550 145 R N 3.315 123.223 120.500 -0.986 0.000 2.369 145 R HA 0.404 4.740 4.340 -0.006 0.000 0.210 145 R C -0.140 175.602 176.300 -0.930 0.000 0.881 145 R CA 0.725 56.352 56.100 -0.789 0.000 1.031 145 R CB 0.487 30.543 30.300 -0.406 0.000 1.184 145 R HN 0.947 nan 8.270 nan 0.000 0.581 146 G N -0.755 107.270 108.800 -1.290 0.000 2.325 146 G HA2 0.381 4.337 3.960 -0.006 0.000 0.297 146 G HA3 0.381 4.337 3.960 -0.006 0.000 0.297 146 G C -0.581 174.092 174.900 -0.378 0.000 1.448 146 G CA -0.231 44.397 45.100 -0.788 0.000 0.838 146 G HN 0.501 nan 8.290 nan 0.000 0.579 147 G N -1.333 107.417 108.800 -0.084 0.000 2.660 147 G HA2 0.154 4.110 3.960 -0.006 0.000 0.247 147 G HA3 0.154 4.110 3.960 -0.006 0.000 0.247 147 G C -0.275 174.753 174.900 0.214 0.000 1.328 147 G CA -0.247 44.886 45.100 0.054 0.000 0.884 147 G HN 1.355 nan 8.290 nan 0.000 0.531 148 I N 0.612 121.280 120.570 0.163 0.000 2.337 148 I HA 0.324 4.490 4.170 -0.006 0.000 0.291 148 I C 0.342 176.615 176.117 0.259 0.000 1.046 148 I CA -0.356 61.056 61.300 0.186 0.000 1.324 148 I CB 0.748 38.828 38.000 0.134 0.000 1.409 148 I HN 0.426 nan 8.210 nan 0.000 0.494 149 F N 7.886 127.898 119.950 0.104 0.000 2.472 149 F HA 0.187 4.711 4.527 -0.005 0.000 0.364 149 F C 0.970 176.818 175.800 0.081 0.000 1.090 149 F CA -0.249 57.791 58.000 0.066 0.000 1.188 149 F CB 0.950 39.852 39.000 -0.164 0.000 1.105 149 F HN 0.298 nan 8.300 nan 0.000 0.536 150 V N 3.214 122.854 119.914 -0.456 0.000 3.477 150 V HA 0.698 4.814 4.120 -0.006 0.000 0.297 150 V C 0.798 176.569 176.094 -0.539 0.000 1.433 150 V CA 0.450 62.554 62.300 -0.328 0.000 1.052 150 V CB -0.440 31.295 31.823 -0.148 0.000 0.895 150 V HN 1.297 nan 8.190 nan 0.000 0.438 151 G N 1.221 109.256 108.800 -1.274 0.000 2.378 151 G HA2 -0.019 3.938 3.960 -0.006 0.000 0.198 151 G HA3 -0.019 3.938 3.960 -0.006 0.000 0.198 151 G C -2.933 171.676 174.900 -0.486 0.000 1.223 151 G CA -0.321 44.263 45.100 -0.860 0.000 1.088 151 G HN 0.466 nan 8.290 nan 0.000 0.530 152 P HA 0.527 nan 4.420 nan 0.000 0.271 152 P C 0.116 177.471 177.300 0.091 0.000 1.218 152 P CA 0.721 63.808 63.100 -0.023 0.000 0.780 152 P CB 0.772 32.484 31.700 0.019 0.000 0.901 153 c N -0.433 118.210 118.600 0.072 0.000 3.302 153 c HA 0.787 5.353 4.570 -0.006 0.000 0.347 153 c C 0.470 174.588 174.090 0.046 0.000 1.218 153 c CA -0.443 55.954 56.329 0.113 0.000 1.234 153 c CB 1.398 44.037 42.510 0.215 0.000 1.551 153 c HN 0.687 nan 8.230 nan 0.000 0.501 154 G N 0.735 109.550 108.800 0.025 0.000 2.695 154 G HA2 0.566 4.522 3.960 -0.006 0.000 0.213 154 G HA3 0.566 4.522 3.960 -0.006 0.000 0.213 154 G C 0.280 175.152 174.900 -0.046 0.000 1.406 154 G CA 0.299 45.384 45.100 -0.025 0.000 1.049 154 G HN 1.304 nan 8.290 nan 0.000 0.573 155 N N -0.922 117.715 118.700 -0.106 0.000 2.351 155 N HA 0.071 4.807 4.740 -0.006 0.000 0.254 155 N C -0.332 175.131 175.510 -0.079 0.000 1.241 155 N CA -0.278 52.701 53.050 -0.119 0.000 0.883 155 N CB 0.553 38.862 38.487 -0.297 0.000 1.202 155 N HN 0.321 nan 8.380 nan 0.000 0.512 156 K N 1.541 121.911 120.400 -0.051 0.000 2.307 156 K HA 0.130 4.446 4.320 -0.006 0.000 0.240 156 K C 0.304 176.903 176.600 -0.002 0.000 1.214 156 K CA -0.444 55.829 56.287 -0.024 0.000 1.149 156 K CB 0.419 32.907 32.500 -0.020 0.000 1.668 156 K HN 0.184 nan 8.250 nan 0.000 0.314 157 V N 0.010 119.932 119.914 0.014 0.000 2.644 157 V HA -0.044 4.072 4.120 -0.006 0.000 0.305 157 V C 0.358 176.478 176.094 0.043 0.000 1.053 157 V CA 0.344 62.661 62.300 0.029 0.000 1.186 157 V CB 0.486 32.345 31.823 0.060 0.000 0.895 157 V HN 0.765 nan 8.190 nan 0.000 0.490 158 D N 0.800 121.228 120.400 0.046 0.000 2.475 158 D HA 0.162 4.798 4.640 -0.006 0.000 0.306 158 D C -0.086 176.303 176.300 0.148 0.000 1.304 158 D CA 0.174 54.219 54.000 0.075 0.000 0.862 158 D CB -0.477 40.353 40.800 0.050 0.000 1.306 158 D HN 0.826 nan 8.370 nan 0.000 0.494 159 H N 0.626 119.685 119.070 -0.019 0.000 2.856 159 H HA 0.758 5.310 4.556 -0.007 0.000 0.355 159 H C -1.542 173.774 175.328 -0.021 0.000 1.079 159 H CA -0.571 55.464 56.048 -0.023 0.000 1.240 159 H CB 1.898 31.590 29.762 -0.118 0.000 1.701 159 H HN 0.145 nan 8.280 nan 0.000 0.527 160 A N 4.554 127.186 122.820 -0.315 0.000 2.276 160 A HA 0.690 5.006 4.320 -0.006 0.000 0.316 160 A C -0.477 176.834 177.584 -0.455 0.000 1.229 160 A CA 0.119 52.021 52.037 -0.226 0.000 0.851 160 A CB 0.064 19.072 19.000 0.013 0.000 1.165 160 A HN 0.700 nan 8.150 nan 0.000 0.513 161 V N -1.372 118.373 119.914 -0.282 0.000 3.087 161 V HA 1.019 5.135 4.120 -0.006 0.000 0.311 161 V C -0.025 176.038 176.094 -0.051 0.000 1.333 161 V CA -0.588 61.573 62.300 -0.231 0.000 1.054 161 V CB 1.154 32.840 31.823 -0.229 0.000 1.123 161 V HN 1.794 nan 8.190 nan 0.000 0.473 162 A N -0.183 122.633 122.820 -0.006 0.000 2.422 162 A HA 0.951 5.268 4.320 -0.006 0.000 0.302 162 A C -0.267 177.392 177.584 0.124 0.000 1.041 162 A CA -0.238 51.839 52.037 0.066 0.000 0.708 162 A CB 1.392 20.427 19.000 0.060 0.000 1.257 162 A HN 2.244 nan 8.150 nan 0.000 0.414 163 A N 1.565 124.479 122.820 0.158 0.000 2.302 163 A HA 0.526 4.842 4.320 -0.006 0.000 0.295 163 A C 0.732 178.466 177.584 0.250 0.000 1.235 163 A CA 0.210 52.376 52.037 0.214 0.000 0.876 163 A CB -0.095 19.033 19.000 0.213 0.000 1.133 163 A HN 1.953 nan 8.150 nan 0.000 0.533 164 V N 0.575 120.674 119.914 0.310 0.000 3.427 164 V HA 0.664 4.780 4.120 -0.006 0.000 0.305 164 V C 0.575 176.916 176.094 0.412 0.000 1.412 164 V CA 0.503 63.038 62.300 0.391 0.000 1.086 164 V CB -0.643 31.408 31.823 0.379 0.000 0.964 164 V HN 1.484 nan 8.190 nan 0.000 0.439 165 G N -0.049 108.939 108.800 0.314 0.000 2.342 165 G HA2 0.579 4.535 3.960 -0.006 0.000 0.297 165 G HA3 0.579 4.535 3.960 -0.006 0.000 0.297 165 G C -1.622 173.405 174.900 0.213 0.000 1.313 165 G CA -0.059 45.132 45.100 0.152 0.000 0.830 165 G HN 1.062 nan 8.290 nan 0.000 0.506 166 Y N -2.604 117.706 120.300 0.017 0.000 2.713 166 Y HA 0.855 5.401 4.550 -0.006 0.000 0.335 166 Y C 0.075 175.664 175.900 -0.518 0.000 1.222 166 Y CA -0.745 57.236 58.100 -0.198 0.000 1.061 166 Y CB 0.921 39.285 38.460 -0.160 0.000 1.314 166 Y HN 1.538 nan 8.280 nan 0.000 0.453 167 G N -0.533 107.746 108.800 -0.869 0.000 2.827 167 G HA2 0.542 4.498 3.960 -0.006 0.000 0.296 167 G HA3 0.542 4.498 3.960 -0.006 0.000 0.296 167 G C -2.799 171.712 174.900 -0.649 0.000 1.362 167 G CA -1.897 42.558 45.100 -1.075 0.000 0.809 167 G HN 0.360 nan 8.290 nan 0.000 0.522 168 P HA -0.051 nan 4.420 nan 0.000 0.218 168 P C 0.810 178.032 177.300 -0.129 0.000 1.148 168 P CA 1.605 64.545 63.100 -0.267 0.000 0.822 168 P CB 0.234 31.811 31.700 -0.204 0.000 0.784 169 N N -3.043 115.617 118.700 -0.066 0.000 2.240 169 N HA 0.062 4.799 4.740 -0.006 0.000 0.240 169 N C -0.415 175.218 175.510 0.204 0.000 1.277 169 N CA -0.662 52.436 53.050 0.080 0.000 0.873 169 N CB -0.476 38.093 38.487 0.137 0.000 1.222 169 N HN 0.230 nan 8.380 nan 0.000 0.507 170 Y N -1.949 118.410 120.300 0.099 0.000 2.638 170 Y HA 0.713 5.262 4.550 -0.002 0.000 0.335 170 Y C -1.643 174.369 175.900 0.186 0.000 1.155 170 Y CA -1.550 56.633 58.100 0.139 0.000 1.046 170 Y CB 1.098 39.642 38.460 0.140 0.000 1.303 170 Y HN -0.181 nan 8.280 nan 0.000 0.460 171 I N 3.022 123.829 120.570 0.394 0.000 2.436 171 I HA 0.310 4.476 4.170 -0.006 0.000 0.289 171 I C -1.311 175.075 176.117 0.448 0.000 1.010 171 I CA -0.985 60.527 61.300 0.354 0.000 1.098 171 I CB 1.972 40.150 38.000 0.297 0.000 1.266 171 I HN 0.613 nan 8.210 nan 0.000 0.434 172 L N 8.346 129.842 121.223 0.454 0.000 2.281 172 L HA 0.479 4.815 4.340 -0.006 0.000 0.285 172 L C -0.729 176.353 176.870 0.352 0.000 1.074 172 L CA 0.221 55.305 54.840 0.407 0.000 0.817 172 L CB 0.287 42.573 42.059 0.378 0.000 1.168 172 L HN 0.304 nan 8.230 nan 0.000 0.434 173 I N 4.932 125.704 120.570 0.338 0.000 2.474 173 I HA 0.356 4.522 4.170 -0.006 0.000 0.294 173 I C -0.110 176.164 176.117 0.262 0.000 1.005 173 I CA -0.672 60.791 61.300 0.271 0.000 1.113 173 I CB 1.588 39.709 38.000 0.202 0.000 1.289 173 I HN 0.629 nan 8.210 nan 0.000 0.436 174 K N 4.763 125.236 120.400 0.122 0.000 2.253 174 K HA 0.272 4.588 4.320 -0.006 0.000 0.277 174 K C -0.402 176.074 176.600 -0.206 0.000 1.053 174 K CA -0.381 55.787 56.287 -0.199 0.000 0.892 174 K CB 0.832 33.279 32.500 -0.088 0.000 1.102 174 K HN 0.517 nan 8.250 nan 0.000 0.469 175 N N 0.856 119.382 118.700 -0.290 0.000 2.476 175 N HA 0.173 4.909 4.740 -0.006 0.000 0.276 175 N C -0.496 174.801 175.510 -0.355 0.000 1.204 175 N CA -0.497 52.320 53.050 -0.388 0.000 0.974 175 N CB 1.497 39.619 38.487 -0.607 0.000 1.204 175 N HN 0.521 nan 8.380 nan 0.000 0.543 176 S N -0.120 115.315 115.700 -0.441 0.000 2.581 176 S HA 0.256 4.722 4.470 -0.006 0.000 0.245 176 S C -0.404 174.093 174.600 -0.172 0.000 1.115 176 S CA -0.650 57.339 58.200 -0.352 0.000 1.093 176 S CB -0.492 62.386 63.200 -0.535 0.000 0.853 176 S HN 0.531 nan 8.310 nan 0.000 0.479 177 W N 2.244 123.370 121.300 -0.289 0.000 2.862 177 W HA 0.613 5.265 4.660 -0.012 0.000 0.426 177 W C 1.077 177.539 176.519 -0.095 0.000 0.950 177 W CA -0.567 56.620 57.345 -0.263 0.000 2.150 177 W CB -0.504 28.672 29.460 -0.472 0.000 1.161 177 W HN 0.699 nan 8.180 nan 0.000 0.696 178 G N 0.394 109.263 108.800 0.115 0.000 2.746 178 G HA2 -0.253 3.704 3.960 -0.006 0.000 0.685 178 G HA3 -0.253 3.704 3.960 -0.006 0.000 0.685 178 G C 0.798 175.792 174.900 0.158 0.000 1.350 178 G CA -0.139 45.030 45.100 0.116 0.000 0.837 178 G HN 0.165 nan 8.290 nan 0.000 0.564 179 T N -2.195 112.435 114.554 0.128 0.000 3.085 179 T HA 0.247 4.594 4.350 -0.006 0.000 0.263 179 T C 2.275 177.062 174.700 0.146 0.000 1.127 179 T CA 1.666 63.847 62.100 0.135 0.000 1.103 179 T CB 0.131 69.063 68.868 0.107 0.000 0.921 179 T HN 1.854 nan 8.240 nan 0.000 0.510 180 G N -0.236 108.656 108.800 0.154 0.000 2.813 180 G HA2 0.166 4.122 3.960 -0.006 0.000 0.209 180 G HA3 0.166 4.122 3.960 -0.006 0.000 0.209 180 G C -0.022 174.980 174.900 0.171 0.000 1.150 180 G CA -0.704 44.474 45.100 0.129 0.000 0.785 180 G HN 0.629 nan 8.290 nan 0.000 0.535 181 W N 1.212 122.553 121.300 0.069 0.000 2.417 181 W HA 0.493 5.150 4.660 -0.005 0.000 0.317 181 W C 1.053 177.620 176.519 0.080 0.000 1.121 181 W CA 0.504 57.906 57.345 0.096 0.000 1.208 181 W CB 1.032 30.614 29.460 0.204 0.000 1.253 181 W HN 0.474 nan 8.180 nan 0.000 0.533 182 G N 3.785 112.093 108.800 -0.819 0.000 2.611 182 G HA2 -0.345 3.611 3.960 -0.006 0.000 0.301 182 G HA3 -0.345 3.611 3.960 -0.006 0.000 0.301 182 G C -0.208 174.506 174.900 -0.310 0.000 1.233 182 G CA 0.445 45.083 45.100 -0.770 0.000 0.993 182 G HN 0.677 nan 8.290 nan 0.000 0.553 183 E N 2.373 122.539 120.200 -0.057 0.000 1.964 183 E HA 0.317 4.663 4.350 -0.006 0.000 0.264 183 E C 0.208 176.918 176.600 0.183 0.000 1.120 183 E CA -0.055 56.365 56.400 0.034 0.000 1.061 183 E CB -0.166 29.581 29.700 0.078 0.000 1.190 183 E HN 0.466 nan 8.360 nan 0.000 0.459 184 N N 1.700 120.479 118.700 0.132 0.000 2.725 184 N HA -0.226 4.511 4.740 -0.006 0.000 0.249 184 N C 0.724 176.400 175.510 0.276 0.000 1.103 184 N CA 1.327 54.493 53.050 0.193 0.000 0.707 184 N CB -1.430 37.168 38.487 0.186 0.000 1.043 184 N HN 0.841 nan 8.380 nan 0.000 0.553 185 G N -2.962 105.988 108.800 0.250 0.000 2.179 185 G HA2 -0.298 3.658 3.960 -0.006 0.000 0.220 185 G HA3 -0.298 3.658 3.960 -0.006 0.000 0.220 185 G C -0.236 174.685 174.900 0.034 0.000 0.990 185 G CA 0.188 45.394 45.100 0.175 0.000 0.646 185 G HN 0.405 nan 8.290 nan 0.000 0.517 186 Y N -0.428 120.020 120.300 0.247 0.000 2.567 186 Y HA 0.814 5.357 4.550 -0.011 0.000 0.333 186 Y C 0.406 176.438 175.900 0.220 0.000 1.106 186 Y CA -1.002 57.230 58.100 0.220 0.000 1.157 186 Y CB 1.784 40.329 38.460 0.141 0.000 1.277 186 Y HN 0.245 nan 8.280 nan 0.000 0.490 187 I N 1.481 122.238 120.570 0.312 0.000 2.619 187 I HA 0.492 4.658 4.170 -0.006 0.000 0.292 187 I C -1.313 174.860 176.117 0.094 0.000 1.100 187 I CA -0.846 60.467 61.300 0.021 0.000 1.043 187 I CB 1.361 39.145 38.000 -0.360 0.000 1.239 187 I HN 0.598 nan 8.210 nan 0.000 0.420 188 R N 7.785 128.322 120.500 0.063 0.000 2.215 188 R HA 0.576 4.912 4.340 -0.006 0.000 0.336 188 R C -0.992 175.410 176.300 0.170 0.000 0.996 188 R CA -0.540 55.634 56.100 0.124 0.000 0.847 188 R CB 1.267 31.500 30.300 -0.112 0.000 1.127 188 R HN 0.549 nan 8.270 nan 0.000 0.465 189 I N 2.957 123.680 120.570 0.256 0.000 2.359 189 I HA 0.158 4.324 4.170 -0.006 0.000 0.294 189 I C 0.336 176.621 176.117 0.280 0.000 0.987 189 I CA -1.009 60.460 61.300 0.281 0.000 1.225 189 I CB 1.527 39.702 38.000 0.292 0.000 1.366 189 I HN 0.276 nan 8.210 nan 0.000 0.466 190 K N 7.131 127.664 120.400 0.222 0.000 2.524 190 K HA 0.032 4.348 4.320 -0.006 0.000 0.279 190 K C -0.186 176.513 176.600 0.165 0.000 0.993 190 K CA 0.447 56.842 56.287 0.179 0.000 1.030 190 K CB 0.442 33.004 32.500 0.103 0.000 0.891 190 K HN 0.675 nan 8.250 nan 0.000 0.488 191 R N 1.909 122.507 120.500 0.162 0.000 2.930 191 R HA 0.648 4.984 4.340 -0.006 0.000 0.257 191 R C 0.120 176.486 176.300 0.110 0.000 1.107 191 R CA -0.491 55.709 56.100 0.166 0.000 0.999 191 R CB 0.927 31.323 30.300 0.159 0.000 1.209 191 R HN 0.645 nan 8.270 nan 0.000 0.486 192 G N 0.081 108.948 108.800 0.112 0.000 2.160 192 G HA2 -0.334 3.623 3.960 -0.006 0.000 0.251 192 G HA3 -0.334 3.623 3.960 -0.006 0.000 0.251 192 G C 0.610 175.546 174.900 0.060 0.000 1.008 192 G CA 0.784 45.923 45.100 0.065 0.000 0.724 192 G HN 0.939 nan 8.290 nan 0.000 0.514 193 T N -3.103 111.496 114.554 0.074 0.000 3.081 193 T HA 0.422 4.769 4.350 -0.006 0.000 0.255 193 T C 2.393 177.121 174.700 0.047 0.000 1.113 193 T CA 1.629 63.760 62.100 0.052 0.000 1.082 193 T CB 0.278 69.172 68.868 0.044 0.000 0.939 193 T HN 2.178 nan 8.240 nan 0.000 0.506 194 G N 1.464 110.301 108.800 0.061 0.000 2.195 194 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.246 194 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.246 194 G C 0.022 174.950 174.900 0.047 0.000 0.984 194 G CA -0.041 45.086 45.100 0.046 0.000 0.633 194 G HN 0.738 nan 8.290 nan 0.000 0.525 195 N N 1.081 119.819 118.700 0.062 0.000 2.420 195 N HA 0.417 5.153 4.740 -0.006 0.000 0.262 195 N C 1.464 177.017 175.510 0.071 0.000 1.144 195 N CA 0.660 53.744 53.050 0.055 0.000 0.952 195 N CB 0.984 39.510 38.487 0.064 0.000 1.081 195 N HN 0.098 nan 8.380 nan 0.000 0.480 196 S N 3.138 118.819 115.700 -0.032 0.000 2.419 196 S HA -0.109 4.357 4.470 -0.006 0.000 0.233 196 S C 1.005 175.639 174.600 0.056 0.000 1.016 196 S CA 0.944 59.123 58.200 -0.036 0.000 0.974 196 S CB -0.219 62.824 63.200 -0.262 0.000 0.786 196 S HN 0.653 nan 8.310 nan 0.000 0.492 197 Y N 1.371 121.715 120.300 0.074 0.000 2.395 197 Y HA 0.276 4.822 4.550 -0.007 0.000 0.293 197 Y C 1.676 177.523 175.900 -0.087 0.000 1.123 197 Y CA 0.241 58.404 58.100 0.104 0.000 1.227 197 Y CB -0.601 37.853 38.460 -0.011 0.000 1.012 197 Y HN 0.328 nan 8.280 nan 0.000 0.552 198 G N -0.273 108.423 108.800 -0.173 0.000 2.699 198 G HA2 -0.163 3.793 3.960 -0.006 0.000 0.686 198 G HA3 -0.163 3.793 3.960 -0.006 0.000 0.686 198 G C -0.934 173.798 174.900 -0.281 0.000 1.301 198 G CA -0.807 43.832 45.100 -0.768 0.000 0.816 198 G HN 0.006 nan 8.290 nan 0.000 0.595 199 V N 1.221 121.002 119.914 -0.223 0.000 2.493 199 V HA 0.275 4.391 4.120 -0.006 0.000 0.292 199 V C 1.806 177.904 176.094 0.008 0.000 1.016 199 V CA 0.987 63.260 62.300 -0.045 0.000 1.097 199 V CB 0.135 31.968 31.823 0.015 0.000 0.947 199 V HN 2.072 nan 8.190 nan 0.000 0.479 200 c N 3.570 122.195 118.600 0.043 0.000 4.397 200 c HA -0.160 4.406 4.570 -0.006 0.000 0.291 200 c C 1.603 175.701 174.090 0.014 0.000 1.408 200 c CA 0.411 56.777 56.329 0.062 0.000 1.971 200 c CB -2.431 40.170 42.510 0.152 0.000 1.258 200 c HN 1.998 nan 8.230 nan 0.000 0.795 201 G N -0.715 108.088 108.800 0.004 0.000 2.176 201 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.252 201 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.252 201 G C 0.482 175.406 174.900 0.040 0.000 1.024 201 G CA 0.488 45.619 45.100 0.052 0.000 0.755 201 G HN 1.132 nan 8.290 nan 0.000 0.507 202 L N -0.752 120.427 121.223 -0.073 0.000 2.189 202 L HA 0.024 4.360 4.340 -0.006 0.000 0.214 202 L C 2.072 179.028 176.870 0.143 0.000 1.097 202 L CA 1.895 56.718 54.840 -0.029 0.000 0.764 202 L CB -0.367 41.639 42.059 -0.089 0.000 0.900 202 L HN 0.419 nan 8.230 nan 0.000 0.436 203 Y N -1.514 118.869 120.300 0.137 0.000 2.532 203 Y HA 0.222 4.768 4.550 -0.007 0.000 0.283 203 Y C 2.178 178.055 175.900 -0.038 0.000 1.181 203 Y CA -0.087 58.056 58.100 0.071 0.000 1.256 203 Y CB -1.632 36.893 38.460 0.108 0.000 1.112 203 Y HN 0.071 nan 8.280 nan 0.000 0.521 204 T N -1.251 113.387 114.554 0.140 0.000 2.732 204 T HA -0.074 4.272 4.350 -0.006 0.000 0.261 204 T C 0.741 175.363 174.700 -0.129 0.000 1.040 204 T CA 1.448 63.556 62.100 0.014 0.000 1.145 204 T CB -0.092 68.889 68.868 0.189 0.000 0.866 204 T HN 0.175 nan 8.240 nan 0.000 0.427 205 S N 1.137 116.817 115.700 -0.032 0.000 2.673 205 S HA 0.511 4.977 4.470 -0.006 0.000 0.256 205 S C -1.301 173.264 174.600 -0.058 0.000 1.141 205 S CA -0.695 57.466 58.200 -0.065 0.000 1.109 205 S CB 0.639 63.919 63.200 0.132 0.000 1.101 205 S HN 0.184 nan 8.310 nan 0.000 0.471 206 S N 4.242 119.767 115.700 -0.292 0.000 2.519 206 S HA 0.777 5.243 4.470 -0.006 0.000 0.309 206 S C -1.202 173.147 174.600 -0.418 0.000 1.100 206 S CA -0.462 57.639 58.200 -0.164 0.000 1.059 206 S CB 0.684 63.863 63.200 -0.034 0.000 1.008 206 S HN 0.595 nan 8.310 nan 0.000 0.478 207 F N 1.833 121.861 119.950 0.129 0.000 2.593 207 F HA 0.709 5.232 4.527 -0.007 0.000 0.320 207 F C -0.537 175.361 175.800 0.163 0.000 1.060 207 F CA -0.999 57.059 58.000 0.098 0.000 0.940 207 F CB 1.594 40.660 39.000 0.111 0.000 1.268 207 F HN 0.668 nan 8.300 nan 0.000 0.475 208 Y N -0.160 120.281 120.300 0.235 0.000 2.544 208 Y HA 0.747 5.293 4.550 -0.007 0.000 0.342 208 Y C -3.407 172.538 175.900 0.074 0.000 1.062 208 Y CA -3.154 55.008 58.100 0.104 0.000 1.023 208 Y CB 1.253 39.733 38.460 0.033 0.000 1.308 208 Y HN 0.235 nan 8.280 nan 0.000 0.457 209 P HA 0.309 nan 4.420 nan 0.000 0.279 209 P C -0.962 176.385 177.300 0.079 0.000 1.252 209 P CA -0.376 62.735 63.100 0.018 0.000 0.811 209 P CB 2.523 34.205 31.700 -0.030 0.000 1.035 210 V N 2.191 122.107 119.914 0.003 0.000 2.513 210 V HA 0.487 4.604 4.120 -0.006 0.000 0.299 210 V C 0.173 176.255 176.094 -0.019 0.000 1.035 210 V CA -0.377 61.941 62.300 0.030 0.000 0.889 210 V CB 1.281 33.107 31.823 0.005 0.000 0.988 210 V HN 0.534 nan 8.190 nan 0.000 0.440 211 K N 4.106 124.499 120.400 -0.012 0.000 2.507 211 K HA 0.674 4.990 4.320 -0.006 0.000 0.251 211 K C -0.593 175.994 176.600 -0.021 0.000 0.943 211 K CA -0.154 56.111 56.287 -0.037 0.000 0.794 211 K CB 1.042 33.511 32.500 -0.052 0.000 1.188 211 K HN 0.765 nan 8.250 nan 0.000 0.428 212 N N 0.000 118.684 118.700 -0.027 0.000 1.763 212 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 212 N CA 0.000 53.039 53.050 -0.017 0.000 0.885 212 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667