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 3ku3_1_A DATA FIRST_RESID 9 DATA SEQUENCE PGDQICIGYH ANNSTEKVDT ILERNVTVTH AKDILEKTHN GKLcLNGIPP DATA SEQUENCE LELGDcSIAG WLLGNPEcDR LLVPEWSYIM EKENPRGLCY PGSFNDYEEL DATA SEQUENCE KHLLSSVEKV KILPKXDRWT QHTTTGGSRA CAVSGNPSFF RNMVWLTEKG DATA SEQUENCE SNYPVAKGSY NNTSGEQMLI IWGVHHPNDE TEQRTLYQNV GTYVSVGTST DATA SEQUENCE LNKRSTPEIA TRPKVNGQGG RMEFSWTLLD MWDTINFEST GNLIAPEYGF DATA SEQUENCE KISKGSSGIM KTEGTLENcE TKcQTPLGAI NTTLPFHNVH PLTIGEcPKY DATA SEQUENCE VKSEKLVLAT GLRNVPQI 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.300 177.300 -0.001 0.000 1.155 9 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 9 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 10 G N 0.657 109.457 108.800 -0.000 0.000 2.568 10 G HA2 0.526 4.487 3.960 0.001 0.000 0.293 10 G HA3 0.526 4.487 3.960 0.001 0.000 0.293 10 G C -0.614 174.286 174.900 -0.000 0.000 1.347 10 G CA -0.560 44.540 45.100 -0.000 0.000 1.039 10 G HN 0.503 nan 8.290 nan 0.000 0.523 11 D N 0.012 120.412 120.400 -0.000 0.000 2.419 11 D HA 0.213 4.854 4.640 0.001 0.000 0.236 11 D C 0.254 176.554 176.300 -0.000 0.000 1.165 11 D CA 0.869 54.869 54.000 -0.000 0.000 0.882 11 D CB 0.887 41.687 40.800 0.000 0.000 1.201 11 D HN 0.225 nan 8.370 nan 0.000 0.443 12 Q N 0.284 120.084 119.800 -0.001 0.000 2.389 12 Q HA 0.657 4.998 4.340 0.001 0.000 0.277 12 Q C -0.839 175.161 176.000 -0.000 0.000 1.082 12 Q CA -0.761 55.041 55.803 -0.000 0.000 0.810 12 Q CB 3.030 31.767 28.738 -0.002 0.000 1.374 12 Q HN 0.427 nan 8.270 nan 0.000 0.422 13 I N 0.735 121.305 120.570 0.001 0.000 2.608 13 I HA 0.535 4.705 4.170 0.001 0.000 0.295 13 I C -1.409 174.709 176.117 0.002 0.000 1.049 13 I CA -0.611 60.690 61.300 0.002 0.000 1.063 13 I CB 1.347 39.350 38.000 0.004 0.000 1.248 13 I HN 0.696 nan 8.210 nan 0.000 0.424 14 C N 7.010 126.311 119.300 0.001 0.000 2.563 14 C HA 0.607 5.068 4.460 0.001 0.000 0.314 14 C C -0.429 174.564 174.990 0.005 0.000 1.199 14 C CA -0.774 58.244 59.018 0.000 0.000 1.564 14 C CB 1.302 29.035 27.740 -0.010 0.000 2.173 14 C HN 0.398 nan 8.230 nan 0.000 0.485 15 I N 2.618 123.197 120.570 0.014 0.000 2.392 15 I HA 0.741 4.911 4.170 0.001 0.000 0.295 15 I C 0.684 176.819 176.117 0.029 0.000 0.985 15 I CA 0.392 61.710 61.300 0.029 0.000 1.221 15 I CB 0.576 38.603 38.000 0.045 0.000 1.366 15 I HN 0.961 nan 8.210 nan 0.000 0.467 16 G N 5.263 114.083 108.800 0.034 0.000 2.682 16 G HA2 0.692 4.653 3.960 0.001 0.000 0.303 16 G HA3 0.692 4.653 3.960 0.001 0.000 0.303 16 G C -1.955 173.000 174.900 0.090 0.000 1.341 16 G CA -0.487 44.606 45.100 -0.012 0.000 0.784 16 G HN 0.501 nan 8.290 nan 0.000 0.497 17 Y N -2.084 118.242 120.300 0.044 0.000 2.609 17 Y HA 0.768 5.319 4.550 0.001 0.000 0.342 17 Y C -0.292 175.666 175.900 0.096 0.000 1.058 17 Y CA -1.567 56.576 58.100 0.072 0.000 1.055 17 Y CB 0.980 39.477 38.460 0.063 0.000 1.292 17 Y HN 0.780 nan 8.280 nan 0.000 0.476 18 H N 1.301 120.496 119.070 0.208 0.000 2.848 18 H HA 0.638 5.195 4.556 0.002 0.000 0.341 18 H C -0.852 174.571 175.328 0.157 0.000 1.060 18 H CA 0.467 56.595 56.048 0.133 0.000 1.444 18 H CB 0.620 30.472 29.762 0.149 0.000 1.446 18 H HN 1.001 nan 8.280 nan 0.000 0.583 19 A N 4.614 127.193 122.820 -0.400 0.000 2.469 19 A HA 0.599 4.920 4.320 0.001 0.000 0.299 19 A C -0.852 176.391 177.584 -0.568 0.000 1.098 19 A CA -0.446 51.385 52.037 -0.343 0.000 0.737 19 A CB 1.421 20.334 19.000 -0.144 0.000 1.312 19 A HN 0.997 nan 8.150 nan 0.000 0.414 20 N N -1.017 117.494 118.700 -0.314 0.000 3.439 20 N HA 0.213 4.954 4.740 0.001 0.000 0.313 20 N C -0.474 174.971 175.510 -0.108 0.000 1.598 20 N CA -0.166 52.760 53.050 -0.206 0.000 0.830 20 N CB -0.029 38.373 38.487 -0.141 0.000 1.849 20 N HN 0.419 nan 8.380 nan 0.000 0.598 21 N N -1.439 117.218 118.700 -0.072 0.000 2.383 21 N HA 0.096 4.837 4.740 0.001 0.000 0.192 21 N C -0.310 175.172 175.510 -0.046 0.000 1.141 21 N CA -0.274 52.746 53.050 -0.049 0.000 0.851 21 N CB -0.071 38.397 38.487 -0.032 0.000 0.976 21 N HN 0.486 nan 8.380 nan 0.000 0.465 22 S N -0.018 115.644 115.700 -0.064 0.000 2.560 22 S HA 0.118 4.588 4.470 0.001 0.000 0.284 22 S C 0.953 175.529 174.600 -0.039 0.000 1.327 22 S CA 0.155 58.318 58.200 -0.061 0.000 1.055 22 S CB 0.272 63.412 63.200 -0.100 0.000 0.868 22 S HN 0.522 nan 8.310 nan 0.000 0.506 23 T N 0.951 115.488 114.554 -0.028 0.000 3.084 23 T HA 0.286 4.637 4.350 0.001 0.000 0.270 23 T C -0.152 174.540 174.700 -0.013 0.000 1.008 23 T CA -0.543 61.546 62.100 -0.018 0.000 0.900 23 T CB -0.000 68.860 68.868 -0.014 0.000 1.084 23 T HN 0.556 nan 8.240 nan 0.000 0.538 24 E N 2.253 122.444 120.200 -0.015 0.000 2.415 24 E HA 0.278 4.629 4.350 0.001 0.000 0.263 24 E C -0.359 176.239 176.600 -0.003 0.000 0.995 24 E CA 0.426 56.822 56.400 -0.006 0.000 0.915 24 E CB 0.904 30.602 29.700 -0.003 0.000 0.951 24 E HN 0.507 nan 8.360 nan 0.000 0.449 25 K N 0.809 121.209 120.400 -0.001 0.000 2.259 25 K HA 0.551 4.871 4.320 0.001 0.000 0.249 25 K C -0.487 176.113 176.600 -0.000 0.000 0.942 25 K CA -0.831 55.455 56.287 -0.001 0.000 0.816 25 K CB 1.965 34.463 32.500 -0.004 0.000 1.155 25 K HN 0.365 nan 8.250 nan 0.000 0.428 26 V N -1.906 118.007 119.914 -0.002 0.000 3.130 26 V HA 0.605 4.726 4.120 0.001 0.000 0.310 26 V C -1.370 174.719 176.094 -0.009 0.000 1.158 26 V CA -0.950 61.348 62.300 -0.004 0.000 1.029 26 V CB 2.204 34.028 31.823 0.002 0.000 1.057 26 V HN 0.606 nan 8.190 nan 0.000 0.436 27 D N 1.414 121.806 120.400 -0.014 0.000 2.299 27 D HA 0.777 5.417 4.640 0.001 0.000 0.243 27 D C 0.003 176.293 176.300 -0.017 0.000 0.982 27 D CA 0.092 54.082 54.000 -0.016 0.000 0.924 27 D CB 2.228 43.014 40.800 -0.022 0.000 1.238 27 D HN 1.110 nan 8.370 nan 0.000 0.484 28 T N -2.674 111.870 114.554 -0.016 0.000 2.831 28 T HA 0.367 4.717 4.350 0.001 0.000 0.287 28 T C 1.360 176.050 174.700 -0.018 0.000 1.070 28 T CA -0.720 61.370 62.100 -0.016 0.000 1.010 28 T CB 0.776 69.636 68.868 -0.014 0.000 1.264 28 T HN 0.087 nan 8.240 nan 0.000 0.532 29 I N 0.097 120.657 120.570 -0.017 0.000 2.226 29 I HA -0.047 4.124 4.170 0.001 0.000 0.245 29 I C 2.181 178.289 176.117 -0.015 0.000 1.100 29 I CA 1.314 62.604 61.300 -0.017 0.000 1.374 29 I CB -1.103 36.888 38.000 -0.015 0.000 1.057 29 I HN 0.510 nan 8.210 nan 0.000 0.413 30 L N -0.160 121.055 121.223 -0.014 0.000 2.307 30 L HA 0.148 4.489 4.340 0.001 0.000 0.211 30 L C 0.865 177.728 176.870 -0.012 0.000 1.099 30 L CA 1.028 55.861 54.840 -0.012 0.000 0.816 30 L CB 0.001 42.053 42.059 -0.012 0.000 0.952 30 L HN 0.208 nan 8.230 nan 0.000 0.455 31 E N -0.791 119.401 120.200 -0.012 0.000 2.321 31 E HA 0.392 4.743 4.350 0.001 0.000 0.278 31 E C -0.915 175.678 176.600 -0.012 0.000 0.902 31 E CA -0.691 55.702 56.400 -0.012 0.000 0.758 31 E CB 1.470 31.164 29.700 -0.011 0.000 1.213 31 E HN 0.007 nan 8.360 nan 0.000 0.426 32 R N 2.083 122.576 120.500 -0.012 0.000 2.668 32 R HA 0.390 4.731 4.340 0.001 0.000 0.279 32 R C -0.363 175.930 176.300 -0.010 0.000 0.976 32 R CA -0.760 55.333 56.100 -0.012 0.000 0.978 32 R CB 0.791 31.083 30.300 -0.013 0.000 1.133 32 R HN 0.646 nan 8.270 nan 0.000 0.484 33 N N 0.138 118.832 118.700 -0.010 0.000 2.780 33 N HA -0.147 4.593 4.740 0.001 0.000 0.247 33 N C -1.581 173.925 175.510 -0.006 0.000 1.076 33 N CA 0.338 53.383 53.050 -0.008 0.000 0.688 33 N CB -0.596 37.886 38.487 -0.008 0.000 0.957 33 N HN 0.266 nan 8.380 nan 0.000 0.551 34 V N 1.072 120.983 119.914 -0.006 0.000 2.432 34 V HA 0.315 4.435 4.120 0.001 0.000 0.275 34 V C 0.944 177.037 176.094 -0.002 0.000 1.043 34 V CA -0.319 61.979 62.300 -0.004 0.000 0.925 34 V CB 1.550 33.370 31.823 -0.005 0.000 0.985 34 V HN 0.296 nan 8.190 nan 0.000 0.466 35 T N 5.494 120.047 114.554 -0.001 0.000 2.794 35 T HA 0.461 4.811 4.350 0.001 0.000 0.296 35 T C -0.036 174.667 174.700 0.004 0.000 0.949 35 T CA -0.194 61.905 62.100 -0.001 0.000 1.101 35 T CB 1.013 69.879 68.868 -0.004 0.000 0.905 35 T HN 0.700 nan 8.240 nan 0.000 0.516 36 V N 0.906 120.823 119.914 0.005 0.000 2.960 36 V HA 0.619 4.740 4.120 0.001 0.000 0.315 36 V C 1.303 177.398 176.094 0.002 0.000 1.087 36 V CA -0.630 61.682 62.300 0.019 0.000 0.982 36 V CB 1.269 33.112 31.823 0.035 0.000 1.039 36 V HN 0.866 nan 8.190 nan 0.000 0.437 37 T N -0.683 113.887 114.554 0.027 0.000 2.867 37 T HA 0.038 4.388 4.350 0.001 0.000 0.268 37 T C 0.511 174.977 174.700 -0.391 0.000 1.057 37 T CA 1.570 63.621 62.100 -0.081 0.000 1.136 37 T CB -0.569 68.389 68.868 0.150 0.000 0.874 37 T HN 0.917 nan 8.240 nan 0.000 0.466 38 H N -0.154 118.955 119.070 0.065 0.000 2.996 38 H HA 0.780 5.336 4.556 0.000 0.000 0.368 38 H C -0.617 174.729 175.328 0.030 0.000 1.185 38 H CA -0.375 55.700 56.048 0.045 0.000 1.160 38 H CB 2.019 31.802 29.762 0.035 0.000 1.820 38 H HN 0.477 nan 8.280 nan 0.000 0.547 39 A N 1.518 124.420 122.820 0.137 0.000 2.609 39 A HA 0.704 5.025 4.320 0.001 0.000 0.291 39 A C -1.574 176.052 177.584 0.071 0.000 1.096 39 A CA -0.793 51.294 52.037 0.082 0.000 0.684 39 A CB 1.900 20.929 19.000 0.050 0.000 1.282 39 A HN 0.406 nan 8.150 nan 0.000 0.412 40 K N 1.219 121.653 120.400 0.056 0.000 2.535 40 K HA 0.438 4.759 4.320 0.001 0.000 0.253 40 K C -1.467 175.163 176.600 0.050 0.000 0.953 40 K CA -0.348 55.971 56.287 0.052 0.000 0.863 40 K CB 1.227 33.757 32.500 0.050 0.000 1.111 40 K HN 0.657 nan 8.250 nan 0.000 0.431 41 D N 4.258 124.687 120.400 0.048 0.000 2.343 41 D HA 0.072 4.712 4.640 0.001 0.000 0.255 41 D C 0.681 177.024 176.300 0.072 0.000 1.187 41 D CA -0.164 53.866 54.000 0.050 0.000 0.875 41 D CB 0.583 41.409 40.800 0.042 0.000 1.136 41 D HN 0.661 nan 8.370 nan 0.000 0.469 42 I N 1.258 121.886 120.570 0.097 0.000 3.974 42 I HA 0.322 4.492 4.170 0.001 0.000 0.334 42 I C -0.538 175.713 176.117 0.223 0.000 1.437 42 I CA -0.540 60.857 61.300 0.162 0.000 1.113 42 I CB 0.301 38.437 38.000 0.226 0.000 1.063 42 I HN 0.078 nan 8.210 nan 0.000 0.400 43 L N 1.925 123.234 121.223 0.144 0.000 2.319 43 L HA 0.547 4.888 4.340 0.001 0.000 0.281 43 L C -0.254 176.691 176.870 0.126 0.000 1.005 43 L CA -0.350 54.577 54.840 0.145 0.000 0.828 43 L CB 1.402 43.497 42.059 0.059 0.000 1.227 43 L HN 0.091 nan 8.230 nan 0.000 0.415 44 E N 3.507 123.806 120.200 0.165 0.000 2.290 44 E HA 0.202 4.553 4.350 0.001 0.000 0.277 44 E C -0.140 176.561 176.600 0.169 0.000 1.035 44 E CA 0.522 57.012 56.400 0.150 0.000 0.873 44 E CB 0.867 30.661 29.700 0.157 0.000 1.029 44 E HN 0.586 nan 8.360 nan 0.000 0.419 45 K N 1.982 122.457 120.400 0.125 0.000 2.402 45 K HA 0.130 4.451 4.320 0.001 0.000 0.204 45 K C 0.007 176.685 176.600 0.130 0.000 1.056 45 K CA 0.256 56.620 56.287 0.127 0.000 1.069 45 K CB 0.776 33.324 32.500 0.079 0.000 0.888 45 K HN 0.631 nan 8.250 nan 0.000 0.546 46 T N -0.413 114.202 114.554 0.102 0.000 2.940 46 T HA 0.505 4.856 4.350 0.001 0.000 0.288 46 T C -0.512 174.242 174.700 0.091 0.000 1.033 46 T CA -0.755 61.367 62.100 0.037 0.000 1.033 46 T CB 1.365 70.224 68.868 -0.015 0.000 1.079 46 T HN 0.311 nan 8.240 nan 0.000 0.496 47 H N -0.310 118.774 119.070 0.023 0.000 2.990 47 H HA 0.575 5.132 4.556 0.001 0.000 0.336 47 H C 0.236 175.565 175.328 0.001 0.000 1.306 47 H CA -0.925 55.126 56.048 0.003 0.000 1.118 47 H CB 0.597 30.359 29.762 0.001 0.000 1.856 47 H HN 0.487 nan 8.280 nan 0.000 0.538 48 N N -0.143 118.625 118.700 0.113 0.000 2.336 48 N HA 0.116 4.856 4.740 0.001 0.000 0.189 48 N C 1.205 176.765 175.510 0.084 0.000 1.113 48 N CA 0.351 53.424 53.050 0.038 0.000 0.858 48 N CB 0.145 38.653 38.487 0.034 0.000 0.970 48 N HN 1.232 nan 8.380 nan 0.000 0.471 49 G N -0.261 108.716 108.800 0.295 0.000 2.155 49 G HA2 -0.320 3.641 3.960 0.001 0.000 0.257 49 G HA3 -0.320 3.641 3.960 0.001 0.000 0.257 49 G C -0.311 174.658 174.900 0.115 0.000 0.983 49 G CA 0.660 45.905 45.100 0.241 0.000 0.676 49 G HN 0.540 nan 8.290 nan 0.000 0.528 50 K N -0.693 119.760 120.400 0.088 0.000 2.328 50 K HA 0.715 5.035 4.320 0.001 0.000 0.246 50 K C 0.017 176.636 176.600 0.032 0.000 0.955 50 K CA -0.988 55.326 56.287 0.045 0.000 0.817 50 K CB 1.868 34.390 32.500 0.037 0.000 1.208 50 K HN 0.091 nan 8.250 nan 0.000 0.432 51 L N 1.838 123.082 121.223 0.035 0.000 2.292 51 L HA 0.334 4.675 4.340 0.001 0.000 0.284 51 L C -0.089 176.835 176.870 0.090 0.000 1.065 51 L CA -0.511 54.372 54.840 0.072 0.000 0.806 51 L CB 0.824 42.934 42.059 0.086 0.000 1.175 51 L HN 0.804 nan 8.230 nan 0.000 0.431 52 c N 2.360 121.043 118.600 0.139 0.000 3.294 52 c HA 0.601 5.172 4.570 0.001 0.000 0.082 52 c C -0.579 173.604 174.090 0.155 0.000 2.449 52 c CA -0.527 55.864 56.329 0.104 0.000 1.295 52 c CB 0.878 43.427 42.510 0.064 0.000 2.261 52 c HN 0.614 nan 8.230 nan 0.000 0.486 53 L N 1.849 123.163 121.223 0.151 0.000 2.596 53 L HA 0.425 4.766 4.340 0.001 0.000 0.265 53 L C -0.803 176.107 176.870 0.066 0.000 0.962 53 L CA 0.169 55.083 54.840 0.122 0.000 0.891 53 L CB 0.067 42.240 42.059 0.190 0.000 1.248 53 L HN 0.711 nan 8.230 nan 0.000 0.410 54 N N 3.858 122.581 118.700 0.037 0.000 2.716 54 N HA -0.191 4.550 4.740 0.001 0.000 0.250 54 N C 0.985 176.505 175.510 0.017 0.000 1.033 54 N CA 1.004 54.067 53.050 0.020 0.000 0.727 54 N CB -0.968 37.527 38.487 0.014 0.000 0.950 54 N HN 1.296 nan 8.380 nan 0.000 0.541 55 G N -1.270 107.542 108.800 0.021 0.000 2.199 55 G HA2 -0.321 3.639 3.960 0.001 0.000 0.254 55 G HA3 -0.321 3.639 3.960 0.001 0.000 0.254 55 G C 0.114 175.020 174.900 0.010 0.000 0.982 55 G CA 0.390 45.498 45.100 0.012 0.000 0.632 55 G HN 0.481 nan 8.290 nan 0.000 0.529 56 I N 2.520 123.101 120.570 0.018 0.000 2.339 56 I HA 0.351 4.522 4.170 0.001 0.000 0.290 56 I C -2.160 173.962 176.117 0.008 0.000 0.994 56 I CA -2.490 58.816 61.300 0.009 0.000 1.191 56 I CB 1.964 39.967 38.000 0.005 0.000 1.343 56 I HN -0.139 nan 8.210 nan 0.000 0.458 57 P HA 0.237 nan 4.420 nan 0.000 0.274 57 P C -2.501 174.705 177.300 -0.157 0.000 1.231 57 P CA -1.539 61.516 63.100 -0.075 0.000 0.790 57 P CB -0.051 31.606 31.700 -0.072 0.000 0.951 58 P HA 0.094 nan 4.420 nan 0.000 0.274 58 P C -0.700 176.377 177.300 -0.372 0.000 1.256 58 P CA -0.256 62.452 63.100 -0.653 0.000 0.795 58 P CB 0.447 31.282 31.700 -1.442 0.000 1.038 59 L N 0.819 121.791 121.223 -0.419 0.000 2.278 59 L HA 0.284 4.624 4.340 0.001 0.000 0.287 59 L C 0.216 176.788 176.870 -0.497 0.000 1.072 59 L CA -0.122 54.415 54.840 -0.506 0.000 0.819 59 L CB -0.469 41.040 42.059 -0.916 0.000 1.176 59 L HN 0.344 nan 8.230 nan 0.000 0.435 60 E N 4.502 124.472 120.200 -0.383 0.000 2.046 60 E HA 0.170 4.521 4.350 0.001 0.000 0.279 60 E C 0.446 176.856 176.600 -0.317 0.000 0.989 60 E CA -0.226 55.992 56.400 -0.303 0.000 0.798 60 E CB 0.624 30.196 29.700 -0.213 0.000 1.086 60 E HN 0.870 nan 8.360 nan 0.000 0.399 61 L N 4.063 125.092 121.223 -0.324 0.000 2.291 61 L HA 0.068 4.409 4.340 0.001 0.000 0.214 61 L C 1.569 178.326 176.870 -0.189 0.000 1.120 61 L CA 0.685 55.345 54.840 -0.300 0.000 0.799 61 L CB -0.793 41.103 42.059 -0.270 0.000 0.925 61 L HN 0.962 nan 8.230 nan 0.000 0.446 62 G N 0.769 109.477 108.800 -0.153 0.000 2.565 62 G HA2 -0.366 3.595 3.960 0.001 0.000 0.295 62 G HA3 -0.366 3.595 3.960 0.001 0.000 0.295 62 G C 0.403 175.254 174.900 -0.081 0.000 1.165 62 G CA 0.423 45.460 45.100 -0.104 0.000 0.977 62 G HN 0.306 nan 8.290 nan 0.000 0.546 63 D N 0.836 121.198 120.400 -0.063 0.000 2.339 63 D HA 0.204 4.845 4.640 0.001 0.000 0.217 63 D C 0.766 177.044 176.300 -0.038 0.000 1.050 63 D CA 0.510 54.484 54.000 -0.044 0.000 0.856 63 D CB -0.195 40.586 40.800 -0.031 0.000 0.922 63 D HN 0.436 nan 8.370 nan 0.000 0.518 64 c N 1.357 119.926 118.600 -0.052 0.000 2.401 64 c HA 0.440 5.011 4.570 0.001 0.000 0.365 64 c C 1.203 175.274 174.090 -0.031 0.000 1.250 64 c CA -0.845 55.466 56.329 -0.031 0.000 2.131 64 c CB 0.906 43.396 42.510 -0.034 0.000 2.445 64 c HN 0.268 nan 8.230 nan 0.000 0.550 65 S N 2.880 118.581 115.700 0.002 0.000 2.681 65 S HA 0.411 4.881 4.470 0.001 0.000 0.270 65 S C 1.201 175.828 174.600 0.045 0.000 1.209 65 S CA -0.573 57.636 58.200 0.015 0.000 0.988 65 S CB 0.426 63.648 63.200 0.037 0.000 1.006 65 S HN 0.524 nan 8.310 nan 0.000 0.558 66 I N 1.052 121.651 120.570 0.049 0.000 2.163 66 I HA -0.196 3.975 4.170 0.001 0.000 0.243 66 I C 2.866 178.951 176.117 -0.053 0.000 1.085 66 I CA 2.013 63.345 61.300 0.053 0.000 1.347 66 I CB -2.201 35.734 38.000 -0.109 0.000 1.044 66 I HN 0.875 nan 8.210 nan 0.000 0.408 67 A N 0.877 123.644 122.820 -0.089 0.000 1.877 67 A HA -0.111 4.210 4.320 0.001 0.000 0.216 67 A C 2.530 180.013 177.584 -0.169 0.000 1.186 67 A CA 1.887 53.734 52.037 -0.317 0.000 0.620 67 A CB -1.370 17.311 19.000 -0.532 0.000 0.822 67 A HN 0.431 nan 8.150 nan 0.000 0.443 68 G N -1.236 107.537 108.800 -0.044 0.000 2.440 68 G HA2 -0.309 3.651 3.960 0.001 0.000 0.218 68 G HA3 -0.309 3.651 3.960 0.001 0.000 0.218 68 G C 1.367 176.322 174.900 0.092 0.000 1.154 68 G CA 1.293 46.419 45.100 0.045 0.000 0.767 68 G HN 0.709 nan 8.290 nan 0.000 0.552 69 W N 1.361 122.582 121.300 -0.131 0.000 2.353 69 W HA 0.031 4.692 4.660 0.002 0.000 0.319 69 W C 2.242 178.678 176.519 -0.138 0.000 1.207 69 W CA 1.310 58.568 57.345 -0.145 0.000 1.291 69 W CB -0.815 28.512 29.460 -0.221 0.000 1.159 69 W HN 0.146 nan 8.180 nan 0.000 0.478 70 L N 0.237 121.167 121.223 -0.489 0.000 2.156 70 L HA -0.144 4.197 4.340 0.001 0.000 0.208 70 L C 2.522 179.244 176.870 -0.247 0.000 1.095 70 L CA 0.841 55.226 54.840 -0.759 0.000 0.770 70 L CB -0.792 40.693 42.059 -0.957 0.000 0.914 70 L HN 0.018 nan 8.230 nan 0.000 0.439 71 L N -0.314 120.756 121.223 -0.255 0.000 2.217 71 L HA 0.048 4.389 4.340 0.001 0.000 0.211 71 L C 1.286 178.119 176.870 -0.063 0.000 1.107 71 L CA 0.785 55.428 54.840 -0.329 0.000 0.783 71 L CB -0.521 41.041 42.059 -0.828 0.000 0.919 71 L HN 0.469 nan 8.230 nan 0.000 0.442 72 G N 0.919 109.750 108.800 0.052 0.000 2.255 72 G HA2 -0.255 3.706 3.960 0.001 0.000 0.239 72 G HA3 -0.255 3.706 3.960 0.001 0.000 0.239 72 G C -0.012 174.995 174.900 0.179 0.000 1.083 72 G CA -0.125 45.050 45.100 0.124 0.000 0.826 72 G HN 0.338 nan 8.290 nan 0.000 0.493 73 N N 0.496 119.331 118.700 0.224 0.000 2.294 73 N HA 0.080 4.820 4.740 0.001 0.000 0.263 73 N C -0.448 175.080 175.510 0.030 0.000 1.281 73 N CA -0.657 52.457 53.050 0.107 0.000 0.846 73 N CB 0.957 39.513 38.487 0.115 0.000 1.061 73 N HN 0.130 nan 8.380 nan 0.000 0.478 74 P HA -0.099 nan 4.420 nan 0.000 0.221 74 P C 0.495 177.798 177.300 0.005 0.000 1.145 74 P CA 1.010 64.110 63.100 -0.001 0.000 0.795 74 P CB 0.289 31.981 31.700 -0.013 0.000 0.775 75 E N -1.682 118.517 120.200 -0.002 0.000 2.478 75 E HA -0.034 4.317 4.350 0.001 0.000 0.198 75 E C 0.737 177.338 176.600 0.002 0.000 1.046 75 E CA 0.571 56.970 56.400 -0.002 0.000 0.870 75 E CB -0.611 29.085 29.700 -0.006 0.000 0.818 75 E HN 0.302 nan 8.360 nan 0.000 0.527 76 c N 0.992 119.603 118.600 0.018 0.000 2.760 76 c HA 0.204 4.775 4.570 0.001 0.000 0.293 76 c C 1.414 175.522 174.090 0.031 0.000 1.383 76 c CA -0.864 55.479 56.329 0.023 0.000 1.771 76 c CB -0.491 42.055 42.510 0.060 0.000 2.353 76 c HN 0.194 nan 8.230 nan 0.000 0.578 77 D N 2.220 122.634 120.400 0.024 0.000 2.218 77 D HA -0.142 4.499 4.640 0.001 0.000 0.204 77 D C 2.342 178.651 176.300 0.016 0.000 0.976 77 D CA 0.859 54.876 54.000 0.029 0.000 0.853 77 D CB -0.193 40.621 40.800 0.024 0.000 0.939 77 D HN 0.648 nan 8.370 nan 0.000 0.481 78 R N 0.557 121.053 120.500 -0.006 0.000 2.249 78 R HA -0.077 4.264 4.340 0.001 0.000 0.230 78 R C 1.504 177.784 176.300 -0.034 0.000 1.121 78 R CA 0.847 56.932 56.100 -0.025 0.000 0.997 78 R CB -0.532 29.739 30.300 -0.047 0.000 0.867 78 R HN 0.235 nan 8.270 nan 0.000 0.465 79 L N 1.135 122.346 121.223 -0.021 0.000 2.628 79 L HA 0.186 4.527 4.340 0.001 0.000 0.229 79 L C 1.246 178.196 176.870 0.133 0.000 1.137 79 L CA -0.225 54.596 54.840 -0.031 0.000 0.909 79 L CB 0.103 42.090 42.059 -0.120 0.000 1.137 79 L HN 0.131 nan 8.230 nan 0.000 0.470 80 L N 1.183 122.464 121.223 0.096 0.000 2.834 80 L HA -0.019 4.322 4.340 0.001 0.000 0.252 80 L C 0.054 176.979 176.870 0.092 0.000 1.152 80 L CA 0.242 55.137 54.840 0.091 0.000 0.898 80 L CB -0.512 41.562 42.059 0.026 0.000 1.078 80 L HN 0.246 nan 8.230 nan 0.000 0.439 81 V N -5.277 114.740 119.914 0.172 0.000 2.946 81 V HA 0.366 4.487 4.120 0.001 0.000 0.258 81 V C -2.805 173.402 176.094 0.188 0.000 1.726 81 V CA -1.550 60.829 62.300 0.133 0.000 0.940 81 V CB 0.983 32.837 31.823 0.050 0.000 1.309 81 V HN -0.134 nan 8.190 nan 0.000 0.458 82 P HA 0.335 nan 4.420 nan 0.000 0.282 82 P C -0.232 177.153 177.300 0.141 0.000 1.287 82 P CA -0.253 62.910 63.100 0.104 0.000 0.792 82 P CB 0.758 32.487 31.700 0.048 0.000 1.163 83 E N -0.096 120.104 120.200 0.001 0.000 2.442 83 E HA 0.040 4.391 4.350 0.001 0.000 0.262 83 E C -0.917 175.657 176.600 -0.043 0.000 1.004 83 E CA -0.173 56.127 56.400 -0.166 0.000 0.928 83 E CB 0.179 29.768 29.700 -0.186 0.000 0.937 83 E HN 0.382 nan 8.360 nan 0.000 0.446 84 W N 2.456 123.719 121.300 -0.062 0.000 2.820 84 W HA 0.463 5.123 4.660 0.001 0.000 0.350 84 W C 0.431 176.908 176.519 -0.071 0.000 1.116 84 W CA -0.312 56.966 57.345 -0.111 0.000 1.146 84 W CB 0.400 29.755 29.460 -0.176 0.000 1.433 84 W HN 0.354 nan 8.180 nan 0.000 0.561 85 S N -0.184 115.617 115.700 0.169 0.000 2.483 85 S HA 0.272 4.742 4.470 0.001 0.000 0.221 85 S C -0.164 174.667 174.600 0.385 0.000 1.030 85 S CA 0.604 58.919 58.200 0.193 0.000 0.925 85 S CB -0.655 62.664 63.200 0.198 0.000 0.795 85 S HN 0.811 nan 8.310 nan 0.000 0.511 86 Y N -1.267 119.170 120.300 0.229 0.000 2.689 86 Y HA 0.746 5.297 4.550 0.000 0.000 0.333 86 Y C -1.600 174.293 175.900 -0.012 0.000 1.208 86 Y CA -1.834 56.346 58.100 0.134 0.000 1.055 86 Y CB 0.724 39.197 38.460 0.022 0.000 1.304 86 Y HN -0.056 nan 8.280 nan 0.000 0.455 87 I N 2.895 123.434 120.570 -0.051 0.000 2.433 87 I HA 0.411 4.582 4.170 0.001 0.000 0.292 87 I C -0.846 175.176 176.117 -0.158 0.000 1.001 87 I CA -0.952 60.149 61.300 -0.331 0.000 1.119 87 I CB 1.913 39.656 38.000 -0.428 0.000 1.289 87 I HN 0.560 nan 8.210 nan 0.000 0.438 88 M N 5.966 125.432 119.600 -0.223 0.000 2.113 88 M HA 0.361 4.841 4.480 0.001 0.000 0.352 88 M C -0.381 175.827 176.300 -0.153 0.000 1.170 88 M CA 0.010 55.241 55.300 -0.116 0.000 1.053 88 M CB 1.137 33.671 32.600 -0.110 0.000 1.601 88 M HN 0.476 nan 8.290 nan 0.000 0.459 89 E N 3.075 123.210 120.200 -0.109 0.000 2.248 89 E HA 0.381 4.732 4.350 0.001 0.000 0.267 89 E C -1.097 175.461 176.600 -0.070 0.000 0.877 89 E CA -0.723 55.614 56.400 -0.104 0.000 0.759 89 E CB 1.894 31.532 29.700 -0.104 0.000 1.182 89 E HN 0.524 nan 8.360 nan 0.000 0.418 90 K N 1.874 122.237 120.400 -0.061 0.000 2.180 90 K HA -0.003 4.318 4.320 0.001 0.000 0.251 90 K C 0.782 177.364 176.600 -0.031 0.000 1.014 90 K CA -0.185 56.077 56.287 -0.042 0.000 0.913 90 K CB 0.701 33.179 32.500 -0.037 0.000 1.008 90 K HN 0.480 nan 8.250 nan 0.000 0.490 91 E N 1.468 121.654 120.200 -0.022 0.000 2.085 91 E HA -0.190 4.161 4.350 0.001 0.000 0.194 91 E C -0.408 176.189 176.600 -0.005 0.000 0.994 91 E CA 1.741 58.133 56.400 -0.012 0.000 0.801 91 E CB 0.071 29.767 29.700 -0.007 0.000 0.743 91 E HN 0.526 nan 8.360 nan 0.000 0.453 92 N N 0.556 119.254 118.700 -0.005 0.000 2.752 92 N HA 0.268 5.009 4.740 0.001 0.000 0.260 92 N C -2.729 172.780 175.510 -0.002 0.000 1.562 92 N CA -1.118 51.934 53.050 0.002 0.000 0.788 92 N CB 1.649 40.139 38.487 0.004 0.000 1.192 92 N HN 0.020 nan 8.380 nan 0.000 0.503 93 P HA 0.031 nan 4.420 nan 0.000 0.268 93 P C 0.182 177.481 177.300 -0.002 0.000 1.204 93 P CA -0.240 62.855 63.100 -0.009 0.000 0.768 93 P CB 0.796 32.489 31.700 -0.012 0.000 0.842 94 R N 1.915 122.412 120.500 -0.005 0.000 2.845 94 R HA 0.192 4.533 4.340 0.001 0.000 0.220 94 R C 0.829 177.132 176.300 0.004 0.000 1.528 94 R CA 0.733 56.832 56.100 -0.001 0.000 1.374 94 R CB -1.104 29.193 30.300 -0.005 0.000 1.104 94 R HN 0.823 nan 8.270 nan 0.000 0.510 95 G N 0.135 108.959 108.800 0.041 0.000 1.781 95 G HA2 -0.167 3.794 3.960 0.001 0.000 0.082 95 G HA3 -0.167 3.794 3.960 0.001 0.000 0.082 95 G C -1.323 173.652 174.900 0.124 0.000 0.919 95 G CA -0.724 44.402 45.100 0.043 0.000 1.202 95 G HN 0.099 nan 8.290 nan 0.000 0.393 96 L N 3.069 124.371 121.223 0.132 0.000 2.462 96 L HA 0.303 4.644 4.340 0.001 0.000 0.283 96 L C 2.176 179.205 176.870 0.265 0.000 1.166 96 L CA 0.264 55.284 54.840 0.300 0.000 0.964 96 L CB -0.084 42.125 42.059 0.251 0.000 1.294 96 L HN 0.738 nan 8.230 nan 0.000 0.449 97 C N 1.591 121.011 119.300 0.200 0.000 2.446 97 C HA -0.110 4.350 4.460 0.001 0.000 0.277 97 C C 1.284 176.306 174.990 0.054 0.000 1.275 97 C CA -0.417 58.609 59.018 0.014 0.000 1.727 97 C CB -1.171 26.481 27.740 -0.148 0.000 2.010 97 C HN 0.574 nan 8.230 nan 0.000 0.486 98 Y N 5.195 125.507 120.300 0.020 0.000 2.393 98 Y HA 0.424 4.975 4.550 0.001 0.000 0.338 98 Y C -1.931 174.125 175.900 0.260 0.000 1.029 98 Y CA -2.525 55.673 58.100 0.163 0.000 1.239 98 Y CB 0.577 39.181 38.460 0.240 0.000 1.170 98 Y HN 0.209 nan 8.280 nan 0.000 0.515 99 P HA 0.401 nan 4.420 nan 0.000 0.272 99 P C -0.214 177.236 177.300 0.249 0.000 1.240 99 P CA 0.329 63.496 63.100 0.111 0.000 0.791 99 P CB 1.836 33.523 31.700 -0.022 0.000 0.978 100 G N 0.026 108.947 108.800 0.202 0.000 2.512 100 G HA2 0.430 4.390 3.960 0.001 0.000 0.181 100 G HA3 0.430 4.390 3.960 0.001 0.000 0.181 100 G C -1.277 173.715 174.900 0.154 0.000 1.173 100 G CA 0.104 45.323 45.100 0.198 0.000 0.988 100 G HN 0.801 nan 8.290 nan 0.000 0.485 101 S N -1.445 114.347 115.700 0.154 0.000 2.638 101 S HA 0.809 5.279 4.470 0.001 0.000 0.274 101 S C -1.716 172.998 174.600 0.189 0.000 1.157 101 S CA -0.696 57.584 58.200 0.134 0.000 0.826 101 S CB 2.387 65.642 63.200 0.090 0.000 1.139 101 S HN 1.435 nan 8.310 nan 0.000 0.474 102 F N 1.835 121.780 119.950 -0.009 0.000 2.716 102 F HA 0.441 4.969 4.527 0.002 0.000 0.354 102 F C -0.413 175.437 175.800 0.083 0.000 1.168 102 F CA -0.678 57.318 58.000 -0.006 0.000 1.045 102 F CB 1.182 40.002 39.000 -0.301 0.000 1.311 102 F HN 0.610 nan 8.300 nan 0.000 0.477 103 N N 5.181 123.994 118.700 0.188 0.000 2.454 103 N HA 0.001 4.742 4.740 0.001 0.000 0.254 103 N C -0.210 175.555 175.510 0.426 0.000 1.228 103 N CA 0.881 54.057 53.050 0.209 0.000 0.900 103 N CB 0.424 38.934 38.487 0.037 0.000 1.089 103 N HN 0.666 nan 8.380 nan 0.000 0.449 104 D N 0.570 121.182 120.400 0.353 0.000 2.708 104 D HA -0.262 4.378 4.640 0.001 0.000 0.236 104 D C 0.633 177.334 176.300 0.667 0.000 1.146 104 D CA 0.487 54.748 54.000 0.435 0.000 0.662 104 D CB -1.125 39.856 40.800 0.300 0.000 1.059 104 D HN 0.612 nan 8.370 nan 0.000 0.428 105 Y N 0.822 121.334 120.300 0.354 0.000 2.200 105 Y HA -0.141 4.410 4.550 0.001 0.000 0.290 105 Y C 2.107 178.012 175.900 0.008 0.000 1.137 105 Y CA 2.074 60.246 58.100 0.120 0.000 1.163 105 Y CB 0.072 38.537 38.460 0.010 0.000 0.988 105 Y HN -0.026 nan 8.280 nan 0.000 0.518 106 E N 0.073 120.291 120.200 0.031 0.000 2.150 106 E HA -0.147 4.203 4.350 0.001 0.000 0.193 106 E C 2.076 178.682 176.600 0.010 0.000 0.985 106 E CA 1.229 57.579 56.400 -0.085 0.000 0.814 106 E CB -0.169 29.527 29.700 -0.006 0.000 0.752 106 E HN 0.428 nan 8.360 nan 0.000 0.466 107 E N 0.155 120.452 120.200 0.161 0.000 2.110 107 E HA -0.165 4.185 4.350 0.001 0.000 0.193 107 E C 2.049 178.797 176.600 0.248 0.000 0.988 107 E CA 0.585 57.150 56.400 0.276 0.000 0.804 107 E CB -0.209 29.738 29.700 0.413 0.000 0.745 107 E HN 0.197 nan 8.360 nan 0.000 0.458 108 L N 1.760 123.025 121.223 0.071 0.000 2.046 108 L HA -0.163 4.178 4.340 0.001 0.000 0.208 108 L C 1.952 178.590 176.870 -0.386 0.000 1.077 108 L CA 1.845 56.374 54.840 -0.518 0.000 0.747 108 L CB -0.287 41.176 42.059 -0.994 0.000 0.896 108 L HN -0.073 nan 8.230 nan 0.000 0.432 109 K N -1.552 118.625 120.400 -0.373 0.000 2.097 109 K HA -0.246 4.075 4.320 0.001 0.000 0.206 109 K C 2.152 178.676 176.600 -0.126 0.000 1.049 109 K CA 1.540 57.639 56.287 -0.313 0.000 0.933 109 K CB -0.424 31.837 32.500 -0.399 0.000 0.717 109 K HN 0.463 nan 8.250 nan 0.000 0.442 110 H N 1.051 120.050 119.070 -0.118 0.000 2.389 110 H HA -0.075 4.482 4.556 0.001 0.000 0.299 110 H C 1.897 177.216 175.328 -0.015 0.000 1.081 110 H CA 1.128 57.151 56.048 -0.042 0.000 1.345 110 H CB -0.096 29.666 29.762 0.001 0.000 1.393 110 H HN 0.065 nan 8.280 nan 0.000 0.520 111 L N 0.345 121.529 121.223 -0.065 0.000 2.043 111 L HA -0.156 4.184 4.340 0.001 0.000 0.212 111 L C 1.938 178.743 176.870 -0.109 0.000 1.075 111 L CA 1.613 56.401 54.840 -0.086 0.000 0.752 111 L CB -0.732 41.304 42.059 -0.038 0.000 0.891 111 L HN 0.421 nan 8.230 nan 0.000 0.432 112 L N -0.404 120.756 121.223 -0.105 0.000 2.265 112 L HA -0.165 4.175 4.340 0.001 0.000 0.215 112 L C 2.573 179.467 176.870 0.039 0.000 1.117 112 L CA 1.171 56.010 54.840 -0.002 0.000 0.782 112 L CB -0.789 41.257 42.059 -0.021 0.000 0.914 112 L HN 0.568 nan 8.230 nan 0.000 0.441 113 S N -1.143 114.515 115.700 -0.071 0.000 2.469 113 S HA -0.118 4.353 4.470 0.001 0.000 0.238 113 S C 1.690 176.268 174.600 -0.036 0.000 0.998 113 S CA 1.022 59.189 58.200 -0.055 0.000 0.957 113 S CB -0.239 62.874 63.200 -0.146 0.000 0.764 113 S HN 0.518 nan 8.310 nan 0.000 0.514 114 S N -0.644 115.025 115.700 -0.052 0.000 2.629 114 S HA 0.529 5.000 4.470 0.001 0.000 0.236 114 S C 0.234 174.828 174.600 -0.010 0.000 1.010 114 S CA -0.472 57.706 58.200 -0.035 0.000 0.981 114 S CB 0.204 63.370 63.200 -0.056 0.000 0.919 114 S HN 0.266 nan 8.310 nan 0.000 0.514 115 V N 1.032 120.967 119.914 0.036 0.000 3.285 115 V HA 0.583 4.704 4.120 0.001 0.000 0.302 115 V C -0.727 175.336 176.094 -0.052 0.000 1.247 115 V CA -1.050 61.265 62.300 0.025 0.000 1.035 115 V CB 1.755 33.648 31.823 0.115 0.000 1.223 115 V HN 0.343 nan 8.190 nan 0.000 0.475 116 E N 0.590 120.880 120.200 0.150 0.000 2.265 116 E HA 0.322 4.673 4.350 0.001 0.000 0.262 116 E C -1.235 175.395 176.600 0.049 0.000 0.889 116 E CA -0.599 55.859 56.400 0.096 0.000 0.789 116 E CB 2.186 31.919 29.700 0.056 0.000 1.221 116 E HN 0.428 nan 8.360 nan 0.000 0.414 117 K N 2.765 123.153 120.400 -0.021 0.000 2.312 117 K HA 0.278 4.599 4.320 0.001 0.000 0.287 117 K C -0.912 175.634 176.600 -0.091 0.000 1.062 117 K CA -0.259 55.874 56.287 -0.258 0.000 0.934 117 K CB 0.662 32.893 32.500 -0.448 0.000 1.027 117 K HN 0.199 nan 8.250 nan 0.000 0.478 118 V N 5.083 124.959 119.914 -0.064 0.000 2.459 118 V HA 0.191 4.311 4.120 0.001 0.000 0.295 118 V C -0.042 176.056 176.094 0.006 0.000 1.029 118 V CA -0.864 61.434 62.300 -0.004 0.000 0.874 118 V CB 1.528 33.320 31.823 -0.052 0.000 0.985 118 V HN 0.698 nan 8.190 nan 0.000 0.438 119 K N 4.694 125.074 120.400 -0.034 0.000 2.111 119 K HA 0.232 4.553 4.320 0.001 0.000 0.249 119 K C 1.175 177.583 176.600 -0.319 0.000 1.157 119 K CA -0.134 55.952 56.287 -0.336 0.000 1.048 119 K CB 0.058 32.368 32.500 -0.316 0.000 1.498 119 K HN 0.811 nan 8.250 nan 0.000 0.344 120 I N 0.395 120.725 120.570 -0.399 0.000 2.617 120 I HA -0.026 4.144 4.170 0.001 0.000 0.256 120 I C 0.109 176.040 176.117 -0.310 0.000 1.167 120 I CA 0.676 61.652 61.300 -0.541 0.000 1.469 120 I CB 0.141 37.514 38.000 -1.046 0.000 1.098 120 I HN 0.287 nan 8.210 nan 0.000 0.436 121 L N 3.610 124.674 121.223 -0.264 0.000 2.529 121 L HA 0.497 4.838 4.340 0.001 0.000 0.246 121 L C -2.527 174.206 176.870 -0.229 0.000 1.394 121 L CA -1.746 52.971 54.840 -0.204 0.000 0.906 121 L CB 0.982 42.977 42.059 -0.107 0.000 1.170 121 L HN -0.079 nan 8.230 nan 0.000 0.501 122 P HA -0.026 nan 4.420 nan 0.000 0.264 122 P C -0.059 177.153 177.300 -0.147 0.000 1.193 122 P CA 0.147 63.130 63.100 -0.194 0.000 0.763 122 P CB 0.936 32.545 31.700 -0.152 0.000 0.810 126 R N 0.203 120.630 120.500 -0.122 0.000 2.297 126 R HA 0.168 4.509 4.340 0.001 0.000 0.197 126 R C -0.001 176.175 176.300 -0.206 0.000 0.943 126 R CA -0.017 55.962 56.100 -0.201 0.000 1.038 126 R CB -0.261 29.854 30.300 -0.309 0.000 0.957 126 R HN 0.208 nan 8.270 nan 0.000 0.484 127 W N 2.370 123.668 121.300 -0.002 0.000 1.606 127 W HA 0.037 4.698 4.660 0.001 0.000 0.455 127 W C 1.141 177.678 176.519 0.031 0.000 0.711 127 W CA -0.156 57.200 57.345 0.017 0.000 1.876 127 W CB 0.102 29.561 29.460 -0.003 0.000 1.776 127 W HN 0.016 nan 8.180 nan 0.000 0.229 128 T N -2.953 111.712 114.554 0.185 0.000 3.085 128 T HA -0.137 4.214 4.350 0.001 0.000 0.263 128 T C 1.239 175.982 174.700 0.072 0.000 1.127 128 T CA 0.875 63.034 62.100 0.099 0.000 1.103 128 T CB 0.132 69.026 68.868 0.043 0.000 0.921 128 T HN 0.386 nan 8.240 nan 0.000 0.510 129 Q N -0.132 119.730 119.800 0.104 0.000 2.282 129 Q HA 0.228 4.569 4.340 0.001 0.000 0.206 129 Q C -0.520 175.265 176.000 -0.359 0.000 0.878 129 Q CA 0.059 55.806 55.803 -0.093 0.000 0.944 129 Q CB 0.478 29.148 28.738 -0.114 0.000 1.100 129 Q HN 0.685 nan 8.270 nan 0.000 0.509 130 H N -1.359 117.680 119.070 -0.051 0.000 2.928 130 H HA 0.299 4.855 4.556 0.001 0.000 0.371 130 H C -0.720 174.553 175.328 -0.092 0.000 1.186 130 H CA -0.536 55.413 56.048 -0.163 0.000 1.134 130 H CB 1.707 31.267 29.762 -0.338 0.000 1.824 130 H HN -0.174 nan 8.280 nan 0.000 0.554 131 T N 1.095 115.650 114.554 0.001 0.000 2.884 131 T HA 0.229 4.580 4.350 0.001 0.000 0.298 131 T C 0.872 175.547 174.700 -0.042 0.000 0.998 131 T CA 0.083 62.165 62.100 -0.030 0.000 1.124 131 T CB 0.497 69.319 68.868 -0.077 0.000 0.931 131 T HN 0.835 nan 8.240 nan 0.000 0.531 132 T N -2.689 111.852 114.554 -0.022 0.000 3.111 132 T HA 0.079 4.430 4.350 0.001 0.000 0.284 132 T C 1.496 176.192 174.700 -0.006 0.000 0.983 132 T CA -0.159 61.936 62.100 -0.008 0.000 0.900 132 T CB -0.149 68.765 68.868 0.077 0.000 1.132 132 T HN 0.603 nan 8.240 nan 0.000 0.531 133 T N -0.760 113.764 114.554 -0.049 0.000 3.107 133 T HA 0.376 4.727 4.350 0.001 0.000 0.249 133 T C 1.314 175.947 174.700 -0.112 0.000 1.096 133 T CA 0.013 62.088 62.100 -0.042 0.000 1.012 133 T CB -0.298 68.547 68.868 -0.039 0.000 0.977 133 T HN 0.497 nan 8.240 nan 0.000 0.527 134 G N 0.206 108.863 108.800 -0.239 0.000 2.321 134 G HA2 0.469 4.430 3.960 0.001 0.000 0.237 134 G HA3 0.469 4.430 3.960 0.001 0.000 0.237 134 G C 0.154 174.827 174.900 -0.379 0.000 1.282 134 G CA 0.006 44.810 45.100 -0.493 0.000 0.886 134 G HN 0.687 nan 8.290 nan 0.000 0.528 135 G N -0.915 107.662 108.800 -0.372 0.000 2.721 135 G HA2 0.662 4.623 3.960 0.001 0.000 0.296 135 G HA3 0.662 4.623 3.960 0.001 0.000 0.296 135 G C -1.220 173.707 174.900 0.045 0.000 1.383 135 G CA 0.183 45.275 45.100 -0.014 0.000 0.788 135 G HN 1.159 nan 8.290 nan 0.000 0.500 136 S N -1.671 114.195 115.700 0.276 0.000 2.546 136 S HA 0.434 4.905 4.470 0.001 0.000 0.274 136 S C 0.938 175.657 174.600 0.198 0.000 1.121 136 S CA -0.612 57.772 58.200 0.306 0.000 0.887 136 S CB 1.796 65.370 63.200 0.624 0.000 1.094 136 S HN 0.555 nan 8.310 nan 0.000 0.474 137 R N 1.670 122.254 120.500 0.140 0.000 2.193 137 R HA -0.079 4.262 4.340 0.001 0.000 0.229 137 R C 2.068 178.416 176.300 0.080 0.000 1.110 137 R CA 1.302 57.454 56.100 0.087 0.000 0.988 137 R CB -0.619 29.716 30.300 0.059 0.000 0.871 137 R HN 0.693 nan 8.270 nan 0.000 0.458 138 A N 0.215 123.103 122.820 0.113 0.000 2.067 138 A HA -0.118 4.202 4.320 0.001 0.000 0.219 138 A C 1.568 179.174 177.584 0.037 0.000 1.158 138 A CA 0.956 53.028 52.037 0.058 0.000 0.661 138 A CB -0.071 18.941 19.000 0.019 0.000 0.801 138 A HN 0.404 nan 8.150 nan 0.000 0.452 139 C N -0.006 119.335 119.300 0.068 0.000 2.638 139 C HA 0.664 5.125 4.460 0.001 0.000 0.282 139 C C 1.169 176.171 174.990 0.019 0.000 1.473 139 C CA -0.993 58.015 59.018 -0.016 0.000 1.781 139 C CB -1.715 25.992 27.740 -0.056 0.000 2.780 139 C HN 0.644 nan 8.230 nan 0.000 0.531 140 A N 0.827 123.665 122.820 0.030 0.000 2.445 140 A HA 0.555 4.876 4.320 0.001 0.000 0.242 140 A C -0.221 177.375 177.584 0.020 0.000 1.075 140 A CA 0.448 52.505 52.037 0.033 0.000 0.777 140 A CB 0.331 19.348 19.000 0.028 0.000 1.013 140 A HN 0.382 nan 8.150 nan 0.000 0.493 141 V N 1.817 121.746 119.914 0.025 0.000 2.577 141 V HA 0.400 4.521 4.120 0.001 0.000 0.303 141 V C 0.509 176.614 176.094 0.018 0.000 1.042 141 V CA 0.168 62.480 62.300 0.020 0.000 0.872 141 V CB 1.248 33.086 31.823 0.026 0.000 0.998 141 V HN 1.304 nan 8.190 nan 0.000 0.423 142 S N 3.626 119.334 115.700 0.013 0.000 3.581 142 S HA -0.210 4.261 4.470 0.001 0.000 0.354 142 S C 1.410 176.016 174.600 0.011 0.000 1.059 142 S CA 1.514 59.721 58.200 0.011 0.000 1.060 142 S CB -1.263 61.944 63.200 0.012 0.000 0.908 142 S HN 2.320 nan 8.310 nan 0.000 0.475 143 G N -0.081 108.726 108.800 0.012 0.000 2.162 143 G HA2 -0.312 3.648 3.960 0.001 0.000 0.260 143 G HA3 -0.312 3.648 3.960 0.001 0.000 0.260 143 G C -0.225 174.682 174.900 0.013 0.000 0.976 143 G CA 0.314 45.421 45.100 0.011 0.000 0.655 143 G HN 0.632 nan 8.290 nan 0.000 0.533 144 N N 0.556 119.266 118.700 0.016 0.000 2.292 144 N HA 0.510 5.251 4.740 0.001 0.000 0.303 144 N C -2.944 172.583 175.510 0.028 0.000 1.140 144 N CA -1.477 51.583 53.050 0.017 0.000 0.788 144 N CB 2.079 40.574 38.487 0.013 0.000 1.361 144 N HN -0.091 nan 8.380 nan 0.000 0.489 145 P HA 0.049 nan 4.420 nan 0.000 0.265 145 P C -0.301 177.039 177.300 0.067 0.000 1.187 145 P CA 0.458 63.587 63.100 0.049 0.000 0.766 145 P CB 0.753 32.467 31.700 0.023 0.000 0.820 146 S N 1.688 117.456 115.700 0.114 0.000 2.973 146 S HA 0.821 5.292 4.470 0.001 0.000 0.317 146 S C -1.914 172.863 174.600 0.295 0.000 1.196 146 S CA -0.357 57.934 58.200 0.152 0.000 0.894 146 S CB 0.453 63.712 63.200 0.098 0.000 1.292 146 S HN 0.250 nan 8.310 nan 0.000 0.614 147 F N 0.373 120.343 119.950 0.034 0.000 2.741 147 F HA 0.582 5.110 4.527 0.002 0.000 0.311 147 F C -1.639 174.168 175.800 0.012 0.000 1.149 147 F CA -1.580 56.434 58.000 0.025 0.000 0.930 147 F CB 0.594 39.716 39.000 0.203 0.000 1.312 147 F HN 0.579 nan 8.300 nan 0.000 0.450 148 F N 4.266 123.841 119.950 -0.624 0.000 2.604 148 F HA 0.068 4.596 4.527 0.001 0.000 0.390 148 F C 1.651 177.375 175.800 -0.128 0.000 1.053 148 F CA 0.264 58.003 58.000 -0.435 0.000 1.256 148 F CB 0.208 38.792 39.000 -0.693 0.000 0.996 148 F HN 0.295 nan 8.300 nan 0.000 0.564 149 R N 1.842 122.432 120.500 0.150 0.000 2.148 149 R HA -0.078 4.263 4.340 0.001 0.000 0.223 149 R C 1.037 177.472 176.300 0.224 0.000 1.088 149 R CA 0.810 57.011 56.100 0.168 0.000 0.985 149 R CB -0.444 29.923 30.300 0.111 0.000 0.880 149 R HN 0.546 nan 8.270 nan 0.000 0.451 150 N N -0.319 118.494 118.700 0.189 0.000 2.336 150 N HA 0.072 4.813 4.740 0.001 0.000 0.189 150 N C 0.083 175.760 175.510 0.280 0.000 1.113 150 N CA 0.431 53.643 53.050 0.270 0.000 0.858 150 N CB 0.392 38.960 38.487 0.136 0.000 0.970 150 N HN 0.061 nan 8.380 nan 0.000 0.471 151 M N 0.044 119.788 119.600 0.240 0.000 2.716 151 M HA 0.456 4.936 4.480 0.001 0.000 0.307 151 M C -0.564 175.984 176.300 0.413 0.000 1.223 151 M CA -0.999 54.458 55.300 0.263 0.000 0.871 151 M CB 2.074 34.791 32.600 0.194 0.000 1.739 151 M HN -0.434 nan 8.290 nan 0.000 0.475 152 V N 1.080 121.213 119.914 0.365 0.000 2.525 152 V HA 0.336 4.456 4.120 0.001 0.000 0.299 152 V C -1.443 174.784 176.094 0.222 0.000 1.034 152 V CA -0.684 61.789 62.300 0.287 0.000 0.863 152 V CB 2.283 34.195 31.823 0.148 0.000 0.999 152 V HN 0.856 nan 8.190 nan 0.000 0.423 153 W N 6.886 128.118 121.300 -0.113 0.000 2.367 153 W HA 0.597 5.257 4.660 0.001 0.000 0.329 153 W C -1.045 175.332 176.519 -0.237 0.000 1.066 153 W CA -1.578 55.574 57.345 -0.321 0.000 1.435 153 W CB 0.852 29.811 29.460 -0.835 0.000 1.296 153 W HN 0.365 nan 8.180 nan 0.000 0.401 154 L N 6.053 127.352 121.223 0.127 0.000 2.319 154 L HA 0.341 4.681 4.340 0.001 0.000 0.280 154 L C 1.122 178.145 176.870 0.255 0.000 1.099 154 L CA 0.412 55.227 54.840 -0.041 0.000 0.828 154 L CB 0.835 42.659 42.059 -0.391 0.000 1.150 154 L HN 0.402 nan 8.230 nan 0.000 0.442 155 T N -1.224 113.391 114.554 0.101 0.000 2.831 155 T HA 0.428 4.779 4.350 0.001 0.000 0.287 155 T C -0.280 174.529 174.700 0.181 0.000 1.070 155 T CA -0.995 61.194 62.100 0.147 0.000 1.010 155 T CB 1.325 70.048 68.868 -0.242 0.000 1.264 155 T HN 0.517 nan 8.240 nan 0.000 0.532 156 E N 0.936 121.242 120.200 0.177 0.000 2.481 156 E HA 0.026 4.376 4.350 0.001 0.000 0.263 156 E C -0.796 175.789 176.600 -0.024 0.000 0.992 156 E CA 0.267 56.732 56.400 0.108 0.000 0.938 156 E CB 0.484 30.221 29.700 0.062 0.000 0.933 156 E HN 0.692 nan 8.360 nan 0.000 0.453 157 K N 2.358 122.715 120.400 -0.071 0.000 2.471 157 K HA 0.392 4.713 4.320 0.001 0.000 0.252 157 K C 0.017 176.574 176.600 -0.072 0.000 0.938 157 K CA 0.026 56.263 56.287 -0.085 0.000 0.796 157 K CB 1.019 33.451 32.500 -0.114 0.000 1.161 157 K HN 0.689 nan 8.250 nan 0.000 0.425 158 G N 2.406 111.174 108.800 -0.053 0.000 2.225 158 G HA2 -0.316 3.645 3.960 0.001 0.000 0.267 158 G HA3 -0.316 3.645 3.960 0.001 0.000 0.267 158 G C 0.254 175.136 174.900 -0.031 0.000 1.024 158 G CA 0.933 46.009 45.100 -0.041 0.000 0.784 158 G HN 0.946 nan 8.290 nan 0.000 0.507 159 S N -2.833 112.851 115.700 -0.027 0.000 3.382 159 S HA -0.238 4.232 4.470 0.001 0.000 0.293 159 S C 0.416 175.021 174.600 0.007 0.000 1.262 159 S CA 1.760 59.954 58.200 -0.011 0.000 0.969 159 S CB -1.315 61.878 63.200 -0.011 0.000 1.136 159 S HN 1.184 nan 8.310 nan 0.000 0.635 160 N N -0.313 118.386 118.700 -0.002 0.000 2.240 160 N HA 0.626 5.366 4.740 0.001 0.000 0.302 160 N C -1.142 174.389 175.510 0.035 0.000 1.106 160 N CA -0.466 52.594 53.050 0.017 0.000 0.778 160 N CB 1.170 39.644 38.487 -0.021 0.000 1.431 160 N HN 0.301 nan 8.380 nan 0.000 0.479 161 Y N 2.453 122.736 120.300 -0.028 0.000 2.749 161 Y HA 0.413 4.963 4.550 0.001 0.000 0.343 161 Y C -2.445 173.477 175.900 0.037 0.000 1.015 161 Y CA -1.989 56.115 58.100 0.007 0.000 1.270 161 Y CB 0.953 39.495 38.460 0.137 0.000 1.097 161 Y HN 0.477 nan 8.280 nan 0.000 0.571 162 P HA 0.046 nan 4.420 nan 0.000 0.273 162 P C -0.423 177.059 177.300 0.304 0.000 1.250 162 P CA -0.142 63.031 63.100 0.121 0.000 0.793 162 P CB 1.201 32.897 31.700 -0.006 0.000 1.011 163 V N 0.213 120.268 119.914 0.235 0.000 2.599 163 V HA 0.177 4.298 4.120 0.001 0.000 0.300 163 V C 0.965 177.210 176.094 0.252 0.000 1.034 163 V CA 0.214 62.650 62.300 0.226 0.000 1.115 163 V CB -0.524 31.404 31.823 0.174 0.000 0.934 163 V HN 0.697 nan 8.190 nan 0.000 0.485 164 A N 6.231 129.161 122.820 0.183 0.000 2.260 164 A HA 0.688 5.009 4.320 0.001 0.000 0.308 164 A C -0.022 177.702 177.584 0.233 0.000 1.254 164 A CA -0.687 51.409 52.037 0.098 0.000 0.874 164 A CB 0.348 19.107 19.000 -0.401 0.000 1.153 164 A HN 0.875 nan 8.150 nan 0.000 0.527 165 K N 1.736 122.347 120.400 0.352 0.000 2.426 165 K HA 0.646 4.967 4.320 0.001 0.000 0.254 165 K C -0.179 176.582 176.600 0.269 0.000 0.936 165 K CA -0.382 56.072 56.287 0.279 0.000 0.801 165 K CB 2.560 35.162 32.500 0.169 0.000 1.139 165 K HN 0.789 nan 8.250 nan 0.000 0.424 166 G N 0.402 109.382 108.800 0.299 0.000 2.612 166 G HA2 0.599 4.559 3.960 0.001 0.000 0.298 166 G HA3 0.599 4.559 3.960 0.001 0.000 0.298 166 G C -1.234 173.789 174.900 0.205 0.000 1.336 166 G CA -0.664 44.508 45.100 0.119 0.000 0.953 166 G HN 0.506 nan 8.290 nan 0.000 0.482 167 S N -0.339 115.431 115.700 0.117 0.000 2.556 167 S HA 0.774 5.245 4.470 0.001 0.000 0.271 167 S C -1.792 172.915 174.600 0.178 0.000 1.135 167 S CA -0.847 57.430 58.200 0.128 0.000 0.858 167 S CB 2.196 65.423 63.200 0.045 0.000 1.114 167 S HN 1.448 nan 8.310 nan 0.000 0.468 168 Y N 2.252 122.575 120.300 0.039 0.000 2.396 168 Y HA 0.583 5.133 4.550 0.001 0.000 0.332 168 Y C -1.242 174.674 175.900 0.026 0.000 1.034 168 Y CA -0.769 57.352 58.100 0.035 0.000 1.057 168 Y CB 1.629 40.129 38.460 0.066 0.000 1.220 168 Y HN 0.891 nan 8.280 nan 0.000 0.440 169 N N 4.693 122.986 118.700 -0.679 0.000 2.426 169 N HA 0.100 4.840 4.740 0.001 0.000 0.257 169 N C -0.966 173.955 175.510 -0.982 0.000 1.002 169 N CA -0.170 52.539 53.050 -0.568 0.000 0.942 169 N CB 0.609 38.944 38.487 -0.253 0.000 1.112 169 N HN 0.755 nan 8.380 nan 0.000 0.499 170 N N 2.497 120.841 118.700 -0.594 0.000 2.434 170 N HA -0.031 4.710 4.740 0.001 0.000 0.273 170 N C 0.283 175.590 175.510 -0.338 0.000 1.210 170 N CA 0.129 52.962 53.050 -0.362 0.000 0.992 170 N CB -0.078 38.351 38.487 -0.097 0.000 1.355 170 N HN 0.554 nan 8.380 nan 0.000 0.495 171 T N -1.366 113.049 114.554 -0.232 0.000 3.145 171 T HA 0.005 4.356 4.350 0.001 0.000 0.255 171 T C 1.527 176.130 174.700 -0.162 0.000 1.039 171 T CA 0.164 62.190 62.100 -0.125 0.000 0.928 171 T CB -0.341 68.607 68.868 0.133 0.000 1.029 171 T HN 0.312 nan 8.240 nan 0.000 0.554 172 S N 0.837 116.447 115.700 -0.150 0.000 2.481 172 S HA 0.319 4.790 4.470 0.001 0.000 0.231 172 S C 2.103 176.640 174.600 -0.105 0.000 0.996 172 S CA 0.632 58.803 58.200 -0.047 0.000 0.942 172 S CB -0.795 62.424 63.200 0.031 0.000 0.768 172 S HN 1.233 nan 8.310 nan 0.000 0.520 173 G N -0.320 108.313 108.800 -0.277 0.000 2.176 173 G HA2 -0.159 3.802 3.960 0.001 0.000 0.232 173 G HA3 -0.159 3.802 3.960 0.001 0.000 0.232 173 G C -0.122 174.687 174.900 -0.152 0.000 0.986 173 G CA 0.291 45.274 45.100 -0.195 0.000 0.643 173 G HN 0.571 nan 8.290 nan 0.000 0.522 174 E N -0.574 119.533 120.200 -0.155 0.000 2.449 174 E HA 0.333 4.684 4.350 0.001 0.000 0.278 174 E C -0.270 176.282 176.600 -0.079 0.000 0.992 174 E CA -0.681 55.666 56.400 -0.089 0.000 0.807 174 E CB 0.939 30.622 29.700 -0.028 0.000 1.350 174 E HN 0.371 nan 8.360 nan 0.000 0.462 175 Q N 0.755 120.539 119.800 -0.027 0.000 2.395 175 Q HA 0.239 4.579 4.340 0.001 0.000 0.271 175 Q C -0.082 175.959 176.000 0.068 0.000 1.026 175 Q CA 0.607 56.421 55.803 0.019 0.000 0.900 175 Q CB 0.821 29.591 28.738 0.054 0.000 1.266 175 Q HN 0.292 nan 8.270 nan 0.000 0.430 176 M N 3.115 122.783 119.600 0.113 0.000 2.259 176 M HA 0.310 4.790 4.480 0.001 0.000 0.304 176 M C -1.721 174.716 176.300 0.228 0.000 1.019 176 M CA -1.131 54.266 55.300 0.162 0.000 0.922 176 M CB 1.216 33.918 32.600 0.169 0.000 1.600 176 M HN 0.580 nan 8.290 nan 0.000 0.433 177 L N 6.867 128.242 121.223 0.252 0.000 2.319 177 L HA 0.556 4.897 4.340 0.001 0.000 0.280 177 L C -1.551 175.537 176.870 0.362 0.000 1.099 177 L CA 0.426 55.450 54.840 0.307 0.000 0.828 177 L CB 0.394 42.561 42.059 0.180 0.000 1.150 177 L HN 0.666 nan 8.230 nan 0.000 0.442 178 I N 6.361 127.191 120.570 0.434 0.000 2.498 178 I HA 0.424 4.595 4.170 0.001 0.000 0.290 178 I C -0.640 175.807 176.117 0.550 0.000 1.032 178 I CA -0.508 61.076 61.300 0.474 0.000 1.073 178 I CB 1.902 40.204 38.000 0.503 0.000 1.251 178 I HN 0.529 nan 8.210 nan 0.000 0.426 179 I N 4.993 125.823 120.570 0.433 0.000 2.530 179 I HA 0.501 4.672 4.170 0.001 0.000 0.297 179 I C -1.028 175.315 176.117 0.377 0.000 1.011 179 I CA -0.478 60.961 61.300 0.232 0.000 1.107 179 I CB 1.717 39.745 38.000 0.047 0.000 1.285 179 I HN 0.652 nan 8.210 nan 0.000 0.436 180 W N 3.734 125.150 121.300 0.194 0.000 3.047 180 W HA 0.917 5.577 4.660 0.001 0.000 0.341 180 W C -0.794 175.796 176.519 0.117 0.000 1.225 180 W CA -1.012 56.424 57.345 0.151 0.000 1.150 180 W CB 0.881 30.482 29.460 0.235 0.000 1.470 180 W HN 0.590 nan 8.180 nan 0.000 0.578 181 G N -0.019 108.850 108.800 0.114 0.000 2.694 181 G HA2 0.602 4.562 3.960 0.001 0.000 0.290 181 G HA3 0.602 4.562 3.960 0.001 0.000 0.290 181 G C -2.293 172.463 174.900 -0.240 0.000 1.386 181 G CA -1.020 43.847 45.100 -0.388 0.000 0.872 181 G HN 1.085 nan 8.290 nan 0.000 0.475 182 V N 0.240 119.916 119.914 -0.397 0.000 2.540 182 V HA 0.544 4.665 4.120 0.001 0.000 0.302 182 V C -0.666 175.109 176.094 -0.533 0.000 1.035 182 V CA -0.910 61.157 62.300 -0.388 0.000 0.873 182 V CB 1.424 33.038 31.823 -0.349 0.000 0.992 182 V HN 0.887 nan 8.190 nan 0.000 0.428 183 H N 6.569 125.314 119.070 -0.541 0.000 2.668 183 H HA 0.394 4.950 4.556 0.001 0.000 0.303 183 H C -0.910 174.198 175.328 -0.368 0.000 1.074 183 H CA -0.725 55.069 56.048 -0.424 0.000 1.406 183 H CB 0.588 30.197 29.762 -0.254 0.000 1.442 183 H HN 0.745 nan 8.280 nan 0.000 0.482 184 H N 6.940 125.887 119.070 -0.205 0.000 2.685 184 H HA 0.199 4.756 4.556 0.001 0.000 0.286 184 H C -2.296 172.841 175.328 -0.318 0.000 1.102 184 H CA -2.131 53.789 56.048 -0.213 0.000 1.254 184 H CB 1.043 30.760 29.762 -0.075 0.000 1.397 184 H HN 0.593 nan 8.280 nan 0.000 0.473 185 P HA 0.016 nan 4.420 nan 0.000 0.274 185 P C 0.998 178.304 177.300 0.011 0.000 1.256 185 P CA -0.224 62.756 63.100 -0.199 0.000 0.795 185 P CB 1.282 32.930 31.700 -0.086 0.000 1.038 186 N N 0.035 118.781 118.700 0.077 0.000 2.290 186 N HA -0.080 4.661 4.740 0.001 0.000 0.179 186 N C -0.260 175.281 175.510 0.051 0.000 1.016 186 N CA 0.969 54.063 53.050 0.074 0.000 0.871 186 N CB 0.067 38.612 38.487 0.097 0.000 0.987 186 N HN 0.523 nan 8.380 nan 0.000 0.431 187 D N -2.811 117.621 120.400 0.053 0.000 2.643 187 D HA 0.205 4.845 4.640 0.001 0.000 0.283 187 D C 0.021 176.346 176.300 0.042 0.000 1.242 187 D CA -0.639 53.386 54.000 0.041 0.000 0.863 187 D CB 0.484 41.308 40.800 0.039 0.000 1.382 187 D HN -0.147 nan 8.370 nan 0.000 0.444 188 E N -0.571 119.648 120.200 0.033 0.000 2.107 188 E HA -0.041 4.310 4.350 0.001 0.000 0.191 188 E C 1.609 178.227 176.600 0.030 0.000 0.982 188 E CA 1.595 58.014 56.400 0.032 0.000 0.809 188 E CB -0.549 29.165 29.700 0.023 0.000 0.756 188 E HN 0.529 nan 8.360 nan 0.000 0.459 189 T N 1.066 115.635 114.554 0.024 0.000 2.635 189 T HA -0.272 4.079 4.350 0.001 0.000 0.267 189 T C 1.849 176.556 174.700 0.012 0.000 1.040 189 T CA 1.825 63.934 62.100 0.015 0.000 1.156 189 T CB -0.319 68.558 68.868 0.014 0.000 0.863 189 T HN 0.315 nan 8.240 nan 0.000 0.430 190 E N 0.481 120.702 120.200 0.035 0.000 2.058 190 E HA -0.263 4.087 4.350 0.001 0.000 0.194 190 E C 2.341 178.957 176.600 0.027 0.000 0.997 190 E CA 1.521 57.950 56.400 0.049 0.000 0.801 190 E CB -0.144 29.628 29.700 0.120 0.000 0.746 190 E HN 0.385 nan 8.360 nan 0.000 0.450 191 Q N 0.780 120.626 119.800 0.077 0.000 2.050 191 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 191 Q C 2.160 178.206 176.000 0.077 0.000 0.980 191 Q CA 2.056 57.950 55.803 0.152 0.000 0.840 191 Q CB -0.225 28.591 28.738 0.130 0.000 0.898 191 Q HN 0.190 nan 8.270 nan 0.000 0.424 192 R N -0.612 119.904 120.500 0.028 0.000 2.066 192 R HA -0.109 4.231 4.340 0.001 0.000 0.232 192 R C 2.240 178.514 176.300 -0.042 0.000 1.131 192 R CA 1.942 58.047 56.100 0.008 0.000 0.955 192 R CB -0.546 29.759 30.300 0.008 0.000 0.851 192 R HN 0.567 nan 8.270 nan 0.000 0.432 193 T N -0.932 113.579 114.554 -0.071 0.000 2.867 193 T HA -0.075 4.276 4.350 0.001 0.000 0.268 193 T C 2.045 176.624 174.700 -0.202 0.000 1.057 193 T CA 1.077 63.112 62.100 -0.108 0.000 1.136 193 T CB -0.216 68.596 68.868 -0.094 0.000 0.874 193 T HN 0.204 nan 8.240 nan 0.000 0.466 194 L N -1.509 119.510 121.223 -0.341 0.000 2.127 194 L HA 0.156 4.497 4.340 0.001 0.000 0.203 194 L C 2.093 178.582 176.870 -0.636 0.000 1.080 194 L CA 1.102 55.534 54.840 -0.679 0.000 0.768 194 L CB -0.184 41.175 42.059 -1.167 0.000 0.924 194 L HN 0.252 nan 8.230 nan 0.000 0.444 195 Y N -2.385 117.920 120.300 0.007 0.000 2.430 195 Y HA 0.137 4.688 4.550 0.001 0.000 0.254 195 Y C 1.445 177.339 175.900 -0.011 0.000 1.088 195 Y CA -0.746 57.331 58.100 -0.038 0.000 1.267 195 Y CB 0.252 38.571 38.460 -0.235 0.000 1.204 195 Y HN -0.006 nan 8.280 nan 0.000 0.515 196 Q N -1.030 118.825 119.800 0.092 0.000 2.384 196 Q HA -0.236 4.105 4.340 0.001 0.000 0.179 196 Q C -0.387 175.649 176.000 0.060 0.000 2.853 196 Q CA 1.760 57.604 55.803 0.067 0.000 0.358 196 Q CB -1.809 26.975 28.738 0.077 0.000 0.345 196 Q HN 0.414 nan 8.270 nan 0.000 0.478 197 N N 1.426 120.158 118.700 0.053 0.000 2.482 197 N HA 0.364 5.105 4.740 0.001 0.000 0.260 197 N C 0.285 175.798 175.510 0.005 0.000 1.236 197 N CA 0.514 53.572 53.050 0.014 0.000 0.938 197 N CB 0.803 39.269 38.487 -0.036 0.000 1.128 197 N HN 0.279 nan 8.380 nan 0.000 0.448 198 V N -3.461 116.457 119.914 0.005 0.000 2.960 198 V HA 0.840 4.961 4.120 0.001 0.000 0.315 198 V C 0.855 176.952 176.094 0.004 0.000 1.087 198 V CA -0.920 61.383 62.300 0.005 0.000 0.982 198 V CB 1.057 32.890 31.823 0.017 0.000 1.039 198 V HN 0.840 nan 8.190 nan 0.000 0.437 199 G N 1.633 110.436 108.800 0.005 0.000 2.333 199 G HA2 -0.123 3.838 3.960 0.001 0.000 0.296 199 G HA3 -0.123 3.838 3.960 0.001 0.000 0.296 199 G C 0.100 175.024 174.900 0.040 0.000 1.059 199 G CA 0.543 45.657 45.100 0.023 0.000 1.050 199 G HN 1.785 nan 8.290 nan 0.000 0.508 200 T N -1.807 112.738 114.554 -0.015 0.000 2.849 200 T HA 0.847 5.198 4.350 0.001 0.000 0.276 200 T C -0.067 174.654 174.700 0.035 0.000 0.971 200 T CA -0.042 62.016 62.100 -0.070 0.000 0.949 200 T CB 2.093 70.792 68.868 -0.281 0.000 1.093 200 T HN 1.660 nan 8.240 nan 0.000 0.545 201 Y N -2.828 117.409 120.300 -0.104 0.000 2.656 201 Y HA 0.700 5.251 4.550 0.001 0.000 0.334 201 Y C -1.912 173.944 175.900 -0.074 0.000 1.179 201 Y CA -1.696 56.360 58.100 -0.073 0.000 1.050 201 Y CB 0.865 39.303 38.460 -0.036 0.000 1.308 201 Y HN 0.499 nan 8.280 nan 0.000 0.456 202 V N 2.698 122.648 119.914 0.060 0.000 2.483 202 V HA 0.603 4.723 4.120 0.001 0.000 0.297 202 V C -0.687 175.517 176.094 0.184 0.000 1.027 202 V CA -0.501 61.816 62.300 0.029 0.000 0.855 202 V CB 1.464 33.287 31.823 0.001 0.000 0.995 202 V HN 0.914 nan 8.190 nan 0.000 0.424 203 S N 4.287 120.109 115.700 0.204 0.000 2.454 203 S HA 0.870 5.341 4.470 0.001 0.000 0.306 203 S C -0.804 173.750 174.600 -0.077 0.000 1.100 203 S CA -0.710 57.559 58.200 0.115 0.000 1.087 203 S CB 1.856 65.162 63.200 0.177 0.000 1.019 203 S HN 0.413 nan 8.310 nan 0.000 0.480 204 V N 1.788 121.565 119.914 -0.228 0.000 2.656 204 V HA 0.915 5.036 4.120 0.001 0.000 0.307 204 V C 0.405 176.265 176.094 -0.391 0.000 1.051 204 V CA -0.403 61.562 62.300 -0.559 0.000 0.893 204 V CB 1.849 33.030 31.823 -1.070 0.000 0.999 204 V HN 1.233 nan 8.190 nan 0.000 0.426 205 G N 1.581 110.135 108.800 -0.410 0.000 2.739 205 G HA2 0.681 4.642 3.960 0.001 0.000 0.292 205 G HA3 0.681 4.642 3.960 0.001 0.000 0.292 205 G C -0.590 174.170 174.900 -0.233 0.000 1.444 205 G CA 0.148 45.101 45.100 -0.244 0.000 1.144 205 G HN 0.888 nan 8.290 nan 0.000 0.550 206 T N -1.860 112.598 114.554 -0.160 0.000 2.678 206 T HA 0.597 4.947 4.350 0.001 0.000 0.260 206 T C 1.988 176.650 174.700 -0.064 0.000 0.932 206 T CA 0.603 62.639 62.100 -0.108 0.000 1.043 206 T CB 0.996 69.817 68.868 -0.079 0.000 1.413 206 T HN 1.025 nan 8.240 nan 0.000 0.568 207 S N -0.000 115.678 115.700 -0.036 0.000 2.419 207 S HA -0.093 4.378 4.470 0.001 0.000 0.233 207 S C 1.808 176.396 174.600 -0.019 0.000 1.016 207 S CA 1.706 59.894 58.200 -0.020 0.000 0.974 207 S CB -1.343 61.856 63.200 -0.001 0.000 0.786 207 S HN 1.084 nan 8.310 nan 0.000 0.492 208 T N -2.220 112.322 114.554 -0.020 0.000 2.964 208 T HA 0.433 4.784 4.350 0.001 0.000 0.249 208 T C 0.079 174.765 174.700 -0.022 0.000 1.000 208 T CA -0.411 61.680 62.100 -0.015 0.000 0.992 208 T CB -0.220 68.646 68.868 -0.003 0.000 1.087 208 T HN 0.262 nan 8.240 nan 0.000 0.489 209 L N 2.632 123.835 121.223 -0.034 0.000 2.317 209 L HA 0.755 5.095 4.340 0.001 0.000 0.281 209 L C -1.124 175.710 176.870 -0.060 0.000 1.024 209 L CA -0.662 54.157 54.840 -0.036 0.000 0.810 209 L CB 1.661 43.709 42.059 -0.019 0.000 1.240 209 L HN 0.269 nan 8.230 nan 0.000 0.427 210 N N 3.643 122.318 118.700 -0.042 0.000 2.648 210 N HA 0.343 5.084 4.740 0.001 0.000 0.261 210 N C -1.537 173.961 175.510 -0.020 0.000 1.138 210 N CA -0.476 52.543 53.050 -0.051 0.000 0.804 210 N CB 0.680 39.142 38.487 -0.042 0.000 1.237 210 N HN 0.586 nan 8.380 nan 0.000 0.532 211 K N 2.224 122.617 120.400 -0.011 0.000 2.292 211 K HA 0.501 4.822 4.320 0.001 0.000 0.257 211 K C -0.875 175.761 176.600 0.060 0.000 0.940 211 K CA -0.796 55.526 56.287 0.058 0.000 0.811 211 K CB 1.477 34.079 32.500 0.170 0.000 1.120 211 K HN 0.577 nan 8.250 nan 0.000 0.428 212 R N 1.340 121.881 120.500 0.069 0.000 2.912 212 R HA 0.541 4.881 4.340 0.001 0.000 0.262 212 R C -1.364 175.000 176.300 0.106 0.000 1.057 212 R CA -0.567 55.585 56.100 0.086 0.000 0.981 212 R CB 2.042 32.373 30.300 0.051 0.000 1.201 212 R HN 0.548 nan 8.270 nan 0.000 0.484 213 S N 0.273 116.047 115.700 0.123 0.000 2.548 213 S HA 0.338 4.809 4.470 0.001 0.000 0.276 213 S C -1.412 173.252 174.600 0.107 0.000 1.129 213 S CA -0.779 57.486 58.200 0.108 0.000 0.931 213 S CB 1.995 65.253 63.200 0.096 0.000 1.068 213 S HN 0.664 nan 8.310 nan 0.000 0.480 214 T N 0.914 115.525 114.554 0.094 0.000 2.758 214 T HA 0.623 4.973 4.350 0.001 0.000 0.285 214 T C -2.982 171.766 174.700 0.082 0.000 0.981 214 T CA -2.297 59.850 62.100 0.078 0.000 0.965 214 T CB 0.711 69.618 68.868 0.064 0.000 0.927 214 T HN 0.165 nan 8.240 nan 0.000 0.448 215 P HA 0.252 nan 4.420 nan 0.000 0.268 215 P C -0.486 176.898 177.300 0.140 0.000 1.205 215 P CA -0.310 62.818 63.100 0.048 0.000 0.771 215 P CB 0.421 32.042 31.700 -0.132 0.000 0.858 216 E N 2.132 122.526 120.200 0.323 0.000 2.092 216 E HA 0.323 4.674 4.350 0.001 0.000 0.271 216 E C -0.337 176.301 176.600 0.064 0.000 0.919 216 E CA -0.430 56.031 56.400 0.101 0.000 0.760 216 E CB 0.725 30.386 29.700 -0.065 0.000 1.106 216 E HN 0.376 nan 8.360 nan 0.000 0.408 217 I N 2.982 123.570 120.570 0.029 0.000 2.352 217 I HA 0.451 4.622 4.170 0.001 0.000 0.290 217 I C 0.033 176.157 176.117 0.012 0.000 1.036 217 I CA -0.091 61.221 61.300 0.019 0.000 1.336 217 I CB 0.786 38.798 38.000 0.019 0.000 1.407 217 I HN 0.504 nan 8.210 nan 0.000 0.497 218 A N 3.866 126.694 122.820 0.014 0.000 2.565 218 A HA 0.454 4.775 4.320 0.001 0.000 0.298 218 A C -0.414 177.179 177.584 0.016 0.000 1.062 218 A CA -0.585 51.457 52.037 0.008 0.000 0.723 218 A CB 1.068 20.062 19.000 -0.010 0.000 1.282 218 A HN 0.493 nan 8.150 nan 0.000 0.400 219 T N 2.794 117.357 114.554 0.015 0.000 2.829 219 T HA 0.390 4.740 4.350 0.001 0.000 0.293 219 T C 0.302 175.010 174.700 0.014 0.000 0.970 219 T CA 0.752 62.863 62.100 0.018 0.000 1.168 219 T CB -0.336 68.541 68.868 0.016 0.000 0.911 219 T HN 0.582 nan 8.240 nan 0.000 0.535 220 R N 3.287 123.798 120.500 0.019 0.000 2.837 220 R HA 0.478 4.818 4.340 0.001 0.000 0.271 220 R C -2.743 173.566 176.300 0.014 0.000 0.993 220 R CA -2.188 53.921 56.100 0.015 0.000 0.931 220 R CB 0.851 31.163 30.300 0.019 0.000 1.206 220 R HN 0.342 nan 8.270 nan 0.000 0.474 221 P HA 0.004 nan 4.420 nan 0.000 0.267 221 P C -0.938 176.365 177.300 0.005 0.000 1.200 221 P CA -0.015 63.090 63.100 0.007 0.000 0.772 221 P CB 0.489 32.193 31.700 0.006 0.000 0.855 222 K N 1.106 121.507 120.400 0.002 0.000 2.298 222 K HA 0.355 4.676 4.320 0.001 0.000 0.280 222 K C -0.631 175.960 176.600 -0.015 0.000 1.032 222 K CA -0.416 55.866 56.287 -0.008 0.000 0.958 222 K CB 0.579 33.076 32.500 -0.005 0.000 0.978 222 K HN 0.169 nan 8.250 nan 0.000 0.472 223 V N 3.988 123.882 119.914 -0.033 0.000 2.531 223 V HA 0.101 4.222 4.120 0.001 0.000 0.301 223 V C -0.208 175.851 176.094 -0.060 0.000 1.034 223 V CA -1.021 61.260 62.300 -0.033 0.000 0.865 223 V CB 1.431 33.240 31.823 -0.022 0.000 0.995 223 V HN 0.872 nan 8.190 nan 0.000 0.424 224 N N 3.840 122.517 118.700 -0.038 0.000 2.721 224 N HA -0.227 4.513 4.740 0.001 0.000 0.249 224 N C 1.169 176.649 175.510 -0.049 0.000 1.072 224 N CA 1.695 54.721 53.050 -0.040 0.000 0.710 224 N CB -1.075 37.384 38.487 -0.047 0.000 0.993 224 N HN 1.590 nan 8.380 nan 0.000 0.547 225 G N -2.052 106.726 108.800 -0.037 0.000 2.176 225 G HA2 -0.299 3.662 3.960 0.001 0.000 0.253 225 G HA3 -0.299 3.662 3.960 0.001 0.000 0.253 225 G C -0.331 174.550 174.900 -0.032 0.000 0.979 225 G CA 0.401 45.487 45.100 -0.025 0.000 0.641 225 G HN 0.412 nan 8.290 nan 0.000 0.530 226 Q N -0.378 119.374 119.800 -0.080 0.000 2.340 226 Q HA 0.616 4.957 4.340 0.001 0.000 0.268 226 Q C 1.036 177.004 176.000 -0.054 0.000 1.031 226 Q CA -0.022 55.723 55.803 -0.097 0.000 0.804 226 Q CB 1.462 29.989 28.738 -0.351 0.000 1.286 226 Q HN 0.382 nan 8.270 nan 0.000 0.448 227 G N 1.514 110.325 108.800 0.018 0.000 2.603 227 G HA2 0.080 4.041 3.960 0.001 0.000 0.214 227 G HA3 0.080 4.041 3.960 0.001 0.000 0.214 227 G C 0.666 175.617 174.900 0.085 0.000 1.140 227 G CA 0.427 45.552 45.100 0.041 0.000 0.800 227 G HN 0.577 nan 8.290 nan 0.000 0.533 228 G N -0.243 108.655 108.800 0.163 0.000 2.667 228 G HA2 0.495 4.456 3.960 0.001 0.000 0.250 228 G HA3 0.495 4.456 3.960 0.001 0.000 0.250 228 G C -0.378 174.722 174.900 0.334 0.000 1.212 228 G CA -0.466 44.819 45.100 0.308 0.000 0.874 228 G HN 0.164 nan 8.290 nan 0.000 0.561 229 R N -0.514 120.252 120.500 0.444 0.000 2.698 229 R HA 0.379 4.720 4.340 0.001 0.000 0.275 229 R C -0.850 175.703 176.300 0.423 0.000 1.001 229 R CA -0.749 55.602 56.100 0.418 0.000 0.896 229 R CB 2.023 32.475 30.300 0.253 0.000 1.218 229 R HN 0.514 nan 8.270 nan 0.000 0.462 230 M N 1.436 121.211 119.600 0.292 0.000 2.167 230 M HA 0.306 4.787 4.480 0.001 0.000 0.333 230 M C -0.084 176.006 176.300 -0.349 0.000 1.030 230 M CA -0.324 54.869 55.300 -0.178 0.000 0.963 230 M CB 2.051 34.425 32.600 -0.377 0.000 1.589 230 M HN 0.374 nan 8.290 nan 0.000 0.431 231 E N 3.817 123.768 120.200 -0.416 0.000 2.081 231 E HA 0.371 4.721 4.350 0.001 0.000 0.276 231 E C -1.575 174.679 176.600 -0.577 0.000 0.950 231 E CA -0.383 55.850 56.400 -0.278 0.000 0.776 231 E CB 0.808 30.520 29.700 0.020 0.000 1.094 231 E HN 0.424 nan 8.360 nan 0.000 0.402 232 F N 1.938 121.676 119.950 -0.354 0.000 2.397 232 F HA 0.377 4.905 4.527 0.002 0.000 0.331 232 F C 0.573 175.894 175.800 -0.798 0.000 1.090 232 F CA -0.331 57.263 58.000 -0.678 0.000 1.065 232 F CB 1.886 40.297 39.000 -0.982 0.000 1.184 232 F HN 0.259 nan 8.300 nan 0.000 0.499 233 S N 1.950 117.151 115.700 -0.831 0.000 2.667 233 S HA 0.618 5.089 4.470 0.001 0.000 0.292 233 S C -1.585 172.327 174.600 -1.147 0.000 1.126 233 S CA -0.786 56.872 58.200 -0.904 0.000 0.881 233 S CB 2.320 64.963 63.200 -0.929 0.000 1.132 233 S HN 0.714 nan 8.310 nan 0.000 0.492 234 W N -0.022 120.754 121.300 -0.874 0.000 3.075 234 W HA 0.774 5.435 4.660 0.002 0.000 0.334 234 W C -1.544 174.963 176.519 -0.020 0.000 1.243 234 W CA -0.645 56.421 57.345 -0.465 0.000 1.170 234 W CB 0.882 30.286 29.460 -0.092 0.000 1.452 234 W HN 0.668 nan 8.180 nan 0.000 0.572 235 T N 1.324 116.150 114.554 0.454 0.000 2.868 235 T HA 0.493 4.843 4.350 0.001 0.000 0.306 235 T C -2.028 172.953 174.700 0.468 0.000 1.224 235 T CA -0.548 61.714 62.100 0.270 0.000 1.012 235 T CB 1.904 70.977 68.868 0.342 0.000 1.221 235 T HN 0.458 nan 8.240 nan 0.000 0.499 236 L N 4.113 125.529 121.223 0.321 0.000 2.262 236 L HA 0.651 4.992 4.340 0.001 0.000 0.288 236 L C -0.858 176.128 176.870 0.194 0.000 1.035 236 L CA -0.654 54.372 54.840 0.311 0.000 0.820 236 L CB 0.685 42.930 42.059 0.310 0.000 1.204 236 L HN 0.604 nan 8.230 nan 0.000 0.424 237 L N 4.993 126.330 121.223 0.191 0.000 2.313 237 L HA 0.356 4.696 4.340 0.001 0.000 0.282 237 L C -0.123 176.792 176.870 0.074 0.000 1.092 237 L CA 0.210 55.128 54.840 0.129 0.000 0.831 237 L CB 0.229 42.385 42.059 0.162 0.000 1.159 237 L HN 0.555 nan 8.230 nan 0.000 0.442 238 D N 4.744 125.169 120.400 0.041 0.000 2.368 238 D HA 0.129 4.770 4.640 0.001 0.000 0.240 238 D C 0.325 176.575 176.300 -0.083 0.000 1.169 238 D CA 0.157 54.158 54.000 0.001 0.000 0.906 238 D CB 0.572 41.386 40.800 0.024 0.000 1.187 238 D HN 0.529 nan 8.370 nan 0.000 0.435 239 M N 0.853 120.337 119.600 -0.193 0.000 2.286 239 M HA -0.101 4.379 4.480 0.001 0.000 0.365 239 M C 0.136 176.189 176.300 -0.412 0.000 1.443 239 M CA 0.870 55.833 55.300 -0.563 0.000 0.951 239 M CB -0.149 32.003 32.600 -0.746 0.000 1.961 239 M HN 0.617 nan 8.290 nan 0.000 0.468 240 W N -0.501 120.788 121.300 -0.017 0.000 1.828 240 W HA -0.243 4.418 4.660 0.001 0.000 0.253 240 W C 0.075 176.562 176.519 -0.052 0.000 1.019 240 W CA 0.190 57.509 57.345 -0.043 0.000 0.447 240 W CB -1.641 27.803 29.460 -0.027 0.000 2.033 240 W HN 0.537 nan 8.180 nan 0.000 1.268 241 D N 0.393 120.829 120.400 0.061 0.000 2.312 241 D HA 0.481 5.122 4.640 0.001 0.000 0.248 241 D C 0.319 176.602 176.300 -0.028 0.000 1.086 241 D CA 0.268 54.284 54.000 0.027 0.000 0.948 241 D CB 1.160 41.971 40.800 0.020 0.000 1.162 241 D HN -0.154 nan 8.370 nan 0.000 0.446 242 T N 1.783 116.317 114.554 -0.034 0.000 2.855 242 T HA 0.480 4.831 4.350 0.001 0.000 0.281 242 T C -0.204 174.459 174.700 -0.062 0.000 1.007 242 T CA -0.529 61.535 62.100 -0.061 0.000 1.009 242 T CB 0.857 69.691 68.868 -0.056 0.000 0.983 242 T HN 0.291 nan 8.240 nan 0.000 0.455 243 I N 3.272 123.809 120.570 -0.054 0.000 2.404 243 I HA 0.425 4.596 4.170 0.001 0.000 0.293 243 I C -0.866 175.119 176.117 -0.220 0.000 0.992 243 I CA -0.723 60.469 61.300 -0.179 0.000 1.149 243 I CB 0.818 38.710 38.000 -0.180 0.000 1.315 243 I HN 0.458 nan 8.210 nan 0.000 0.446 244 N N 7.270 125.765 118.700 -0.341 0.000 2.372 244 N HA 0.394 5.135 4.740 0.001 0.000 0.285 244 N C -1.488 173.761 175.510 -0.435 0.000 1.008 244 N CA -0.253 52.654 53.050 -0.239 0.000 0.880 244 N CB 1.745 40.160 38.487 -0.120 0.000 1.239 244 N HN 0.318 nan 8.380 nan 0.000 0.484 245 F N 0.795 120.731 119.950 -0.023 0.000 2.421 245 F HA 0.360 4.888 4.527 0.001 0.000 0.337 245 F C 0.767 176.590 175.800 0.037 0.000 1.105 245 F CA -0.590 57.391 58.000 -0.032 0.000 1.049 245 F CB 1.562 40.586 39.000 0.039 0.000 1.139 245 F HN 0.323 nan 8.300 nan 0.000 0.479 246 E N 1.907 122.221 120.200 0.189 0.000 2.291 246 E HA 0.543 4.894 4.350 0.001 0.000 0.276 246 E C -1.766 174.872 176.600 0.063 0.000 0.896 246 E CA -0.446 56.052 56.400 0.163 0.000 0.774 246 E CB 1.879 31.690 29.700 0.185 0.000 1.227 246 E HN 0.549 nan 8.360 nan 0.000 0.413 247 S N 1.895 117.549 115.700 -0.076 0.000 2.533 247 S HA 0.273 4.744 4.470 0.001 0.000 0.271 247 S C 0.024 174.423 174.600 -0.335 0.000 1.143 247 S CA -0.144 57.832 58.200 -0.373 0.000 0.891 247 S CB 1.481 64.554 63.200 -0.213 0.000 1.105 247 S HN 0.574 nan 8.310 nan 0.000 0.468 248 T N 0.560 114.698 114.554 -0.694 0.000 3.122 248 T HA 0.585 4.936 4.350 0.001 0.000 0.250 248 T C 0.851 175.194 174.700 -0.595 0.000 1.067 248 T CA 0.215 62.103 62.100 -0.353 0.000 0.966 248 T CB -0.151 68.545 68.868 -0.286 0.000 1.002 248 T HN 1.445 nan 8.240 nan 0.000 0.542 249 G N 0.627 108.942 108.800 -0.809 0.000 2.352 249 G HA2 0.358 4.319 3.960 0.001 0.000 0.303 249 G HA3 0.358 4.319 3.960 0.001 0.000 0.303 249 G C -0.490 173.858 174.900 -0.920 0.000 1.593 249 G CA -0.455 43.888 45.100 -1.261 0.000 0.963 249 G HN 0.073 nan 8.290 nan 0.000 0.685 250 N N -2.669 115.292 118.700 -1.231 0.000 2.979 250 N HA -0.167 4.574 4.740 0.001 0.000 0.234 250 N C 0.191 175.475 175.510 -0.377 0.000 0.938 250 N CA 1.048 53.571 53.050 -0.879 0.000 0.961 250 N CB -1.114 36.964 38.487 -0.682 0.000 1.089 250 N HN 1.226 nan 8.380 nan 0.000 0.576 251 L N 1.667 122.730 121.223 -0.267 0.000 2.367 251 L HA 0.383 4.724 4.340 0.001 0.000 0.275 251 L C -0.277 176.511 176.870 -0.136 0.000 1.129 251 L CA -0.119 54.620 54.840 -0.167 0.000 0.839 251 L CB 0.319 42.278 42.059 -0.167 0.000 1.133 251 L HN 0.055 nan 8.230 nan 0.000 0.453 252 I N 6.279 126.773 120.570 -0.127 0.000 2.337 252 I HA 0.401 4.571 4.170 0.001 0.000 0.285 252 I C 0.468 176.586 176.117 0.003 0.000 1.041 252 I CA -0.432 60.833 61.300 -0.059 0.000 1.199 252 I CB 0.266 38.216 38.000 -0.083 0.000 1.370 252 I HN 0.764 nan 8.210 nan 0.000 0.470 253 A N 9.885 132.664 122.820 -0.069 0.000 2.316 253 A HA 0.770 5.090 4.320 0.001 0.000 0.284 253 A C -2.343 175.232 177.584 -0.014 0.000 1.115 253 A CA -1.256 50.679 52.037 -0.171 0.000 0.812 253 A CB 0.196 19.069 19.000 -0.213 0.000 1.064 253 A HN 0.429 nan 8.150 nan 0.000 0.489 254 P HA 0.136 nan 4.420 nan 0.000 0.275 254 P C -0.038 177.285 177.300 0.040 0.000 1.228 254 P CA 0.034 63.174 63.100 0.066 0.000 0.786 254 P CB 1.234 33.009 31.700 0.124 0.000 0.927 255 E N 1.152 121.377 120.200 0.042 0.000 2.276 255 E HA -0.002 4.349 4.350 0.001 0.000 0.193 255 E C -0.288 176.060 176.600 -0.420 0.000 0.983 255 E CA 0.341 56.638 56.400 -0.172 0.000 0.861 255 E CB 0.168 29.726 29.700 -0.238 0.000 0.817 255 E HN 0.455 nan 8.360 nan 0.000 0.485 256 Y N -1.313 118.929 120.300 -0.097 0.000 2.598 256 Y HA 0.633 5.184 4.550 0.002 0.000 0.340 256 Y C 0.480 176.251 175.900 -0.216 0.000 1.038 256 Y CA -0.770 57.198 58.100 -0.220 0.000 1.100 256 Y CB 2.093 40.348 38.460 -0.342 0.000 1.281 256 Y HN -0.114 nan 8.280 nan 0.000 0.488 257 G N 0.158 108.890 108.800 -0.115 0.000 2.533 257 G HA2 0.609 4.569 3.960 0.001 0.000 0.304 257 G HA3 0.609 4.569 3.960 0.001 0.000 0.304 257 G C -2.087 172.694 174.900 -0.199 0.000 1.263 257 G CA -0.687 44.374 45.100 -0.064 0.000 0.964 257 G HN 0.360 nan 8.290 nan 0.000 0.479 258 F N 1.292 121.264 119.950 0.037 0.000 2.308 258 F HA 0.379 4.906 4.527 0.001 0.000 0.370 258 F C 0.864 176.685 175.800 0.036 0.000 1.100 258 F CA -0.704 57.303 58.000 0.012 0.000 1.108 258 F CB 1.746 40.711 39.000 -0.059 0.000 1.293 258 F HN 0.212 nan 8.300 nan 0.000 0.478 259 K N 4.757 125.247 120.400 0.150 0.000 2.368 259 K HA 0.295 4.616 4.320 0.001 0.000 0.282 259 K C -0.153 176.516 176.600 0.114 0.000 1.035 259 K CA -0.315 56.037 56.287 0.109 0.000 0.973 259 K CB 0.563 33.101 32.500 0.063 0.000 0.957 259 K HN 0.628 nan 8.250 nan 0.000 0.474 260 I N 4.706 125.329 120.570 0.087 0.000 2.494 260 I HA -0.095 4.076 4.170 0.001 0.000 0.289 260 I C 1.168 177.298 176.117 0.022 0.000 1.106 260 I CA 0.160 61.496 61.300 0.059 0.000 1.369 260 I CB 0.847 38.876 38.000 0.048 0.000 1.410 260 I HN 0.741 nan 8.210 nan 0.000 0.523 261 S N 4.669 120.370 115.700 0.002 0.000 2.512 261 S HA 0.228 4.699 4.470 0.001 0.000 0.216 261 S C 0.337 174.901 174.600 -0.060 0.000 1.006 261 S CA -0.311 57.878 58.200 -0.019 0.000 0.915 261 S CB 0.498 63.695 63.200 -0.004 0.000 0.824 261 S HN 0.675 nan 8.310 nan 0.000 0.497 262 K N -0.426 119.912 120.400 -0.103 0.000 2.466 262 K HA 0.601 4.921 4.320 0.001 0.000 0.277 262 K C -0.629 175.890 176.600 -0.134 0.000 1.039 262 K CA -0.039 56.169 56.287 -0.131 0.000 0.904 262 K CB 1.318 33.703 32.500 -0.192 0.000 1.506 262 K HN 0.427 nan 8.250 nan 0.000 0.441 263 G N 0.182 108.951 108.800 -0.052 0.000 2.408 263 G HA2 -0.083 3.878 3.960 0.001 0.000 0.682 263 G HA3 -0.083 3.878 3.960 0.001 0.000 0.682 263 G C -1.289 173.597 174.900 -0.022 0.000 1.303 263 G CA -0.427 44.650 45.100 -0.038 0.000 0.966 263 G HN 0.455 nan 8.290 nan 0.000 0.560 264 S N -0.257 115.437 115.700 -0.010 0.000 2.498 264 S HA 0.640 5.110 4.470 0.001 0.000 0.281 264 S C 0.647 175.263 174.600 0.027 0.000 1.265 264 S CA 1.122 59.325 58.200 0.005 0.000 1.071 264 S CB 0.666 63.870 63.200 0.006 0.000 0.894 264 S HN 1.529 nan 8.310 nan 0.000 0.491 265 S N 2.715 118.444 115.700 0.048 0.000 3.629 265 S HA 0.969 5.440 4.470 0.001 0.000 0.319 265 S C -0.302 174.356 174.600 0.097 0.000 1.149 265 S CA 0.137 58.406 58.200 0.114 0.000 1.099 265 S CB 1.011 64.321 63.200 0.183 0.000 1.433 265 S HN 1.337 nan 8.310 nan 0.000 0.736 266 G N 0.312 109.191 108.800 0.131 0.000 2.350 266 G HA2 0.303 4.264 3.960 0.001 0.000 0.305 266 G HA3 0.303 4.264 3.960 0.001 0.000 0.305 266 G C -2.040 172.901 174.900 0.070 0.000 1.479 266 G CA -0.759 44.381 45.100 0.066 0.000 0.949 266 G HN 0.678 nan 8.290 nan 0.000 0.651 267 I N 1.270 121.847 120.570 0.011 0.000 2.312 267 I HA 0.426 4.596 4.170 0.001 0.000 0.290 267 I C 0.515 176.623 176.117 -0.015 0.000 1.008 267 I CA -0.498 60.790 61.300 -0.020 0.000 1.226 267 I CB 1.709 39.667 38.000 -0.070 0.000 1.371 267 I HN 0.544 nan 8.210 nan 0.000 0.468 268 M N 6.855 126.462 119.600 0.012 0.000 2.144 268 M HA 0.305 4.786 4.480 0.001 0.000 0.356 268 M C -0.607 175.668 176.300 -0.041 0.000 1.217 268 M CA -0.497 54.787 55.300 -0.027 0.000 1.087 268 M CB 0.497 33.094 32.600 -0.004 0.000 1.609 268 M HN 0.307 nan 8.290 nan 0.000 0.467 269 K N 3.630 123.993 120.400 -0.060 0.000 2.316 269 K HA 0.325 4.646 4.320 0.001 0.000 0.289 269 K C -0.584 175.980 176.600 -0.060 0.000 1.070 269 K CA 0.032 56.287 56.287 -0.053 0.000 0.928 269 K CB 0.901 33.377 32.500 -0.039 0.000 1.039 269 K HN 0.789 nan 8.250 nan 0.000 0.480 270 T N 1.145 115.669 114.554 -0.050 0.000 2.942 270 T HA 0.197 4.548 4.350 0.001 0.000 0.327 270 T C -0.227 174.449 174.700 -0.039 0.000 1.360 270 T CA -0.539 61.533 62.100 -0.047 0.000 1.055 270 T CB 0.926 69.767 68.868 -0.046 0.000 1.261 270 T HN 0.422 nan 8.240 nan 0.000 0.485 271 E N 1.705 121.886 120.200 -0.031 0.000 2.479 271 E HA 0.224 4.574 4.350 0.001 0.000 0.193 271 E C 1.143 177.726 176.600 -0.027 0.000 1.049 271 E CA 0.054 56.437 56.400 -0.028 0.000 0.870 271 E CB 0.254 29.942 29.700 -0.019 0.000 0.944 271 E HN 0.718 nan 8.360 nan 0.000 0.492 272 G N 0.230 109.014 108.800 -0.027 0.000 2.557 272 G HA2 0.309 4.270 3.960 0.001 0.000 0.292 272 G HA3 0.309 4.270 3.960 0.001 0.000 0.292 272 G C -0.440 174.444 174.900 -0.028 0.000 1.237 272 G CA -0.105 44.982 45.100 -0.021 0.000 0.978 272 G HN 0.026 nan 8.290 nan 0.000 0.498 273 T N -0.988 113.553 114.554 -0.023 0.000 2.907 273 T HA 0.443 4.793 4.350 0.001 0.000 0.292 273 T C -0.545 174.140 174.700 -0.024 0.000 1.043 273 T CA -0.569 61.511 62.100 -0.033 0.000 1.003 273 T CB 1.274 70.121 68.868 -0.035 0.000 1.084 273 T HN 0.457 nan 8.240 nan 0.000 0.483 274 L N 3.750 124.949 121.223 -0.039 0.000 2.499 274 L HA 0.389 4.730 4.340 0.001 0.000 0.273 274 L C 0.196 177.056 176.870 -0.017 0.000 1.195 274 L CA 0.748 55.570 54.840 -0.029 0.000 0.882 274 L CB 0.031 42.053 42.059 -0.062 0.000 1.133 274 L HN 0.691 nan 8.230 nan 0.000 0.483 275 E N 2.619 122.819 120.200 -0.001 0.000 2.264 275 E HA 0.220 4.571 4.350 0.001 0.000 0.260 275 E C -0.675 175.926 176.600 0.001 0.000 0.961 275 E CA -0.915 55.484 56.400 -0.000 0.000 0.834 275 E CB 0.971 30.675 29.700 0.007 0.000 1.230 275 E HN 0.507 nan 8.360 nan 0.000 0.412 276 N N 1.594 120.293 118.700 -0.001 0.000 2.895 276 N HA 0.083 4.824 4.740 0.001 0.000 0.277 276 N C -1.481 174.032 175.510 0.005 0.000 1.185 276 N CA -0.193 52.856 53.050 -0.000 0.000 1.106 276 N CB -0.750 37.735 38.487 -0.003 0.000 1.422 276 N HN 0.476 nan 8.380 nan 0.000 0.521 277 c N 0.531 119.137 118.600 0.011 0.000 3.241 277 c HA 0.822 5.393 4.570 0.001 0.000 0.312 277 c C -0.496 173.606 174.090 0.021 0.000 1.350 277 c CA -1.159 55.178 56.329 0.015 0.000 1.415 277 c CB 1.135 43.655 42.510 0.018 0.000 1.770 277 c HN 0.540 nan 8.230 nan 0.000 0.466 278 E N 0.410 120.621 120.200 0.018 0.000 2.222 278 E HA 0.785 5.135 4.350 0.001 0.000 0.267 278 E C -0.767 175.843 176.600 0.018 0.000 0.884 278 E CA 0.133 56.545 56.400 0.020 0.000 0.764 278 E CB 2.060 31.768 29.700 0.013 0.000 1.169 278 E HN 1.031 nan 8.360 nan 0.000 0.413 279 T N 2.414 116.980 114.554 0.021 0.000 2.843 279 T HA 0.405 4.755 4.350 0.001 0.000 0.302 279 T C -0.194 174.507 174.700 0.001 0.000 1.232 279 T CA -0.550 61.553 62.100 0.005 0.000 1.009 279 T CB 1.013 69.878 68.868 -0.006 0.000 1.254 279 T HN 0.520 nan 8.240 nan 0.000 0.504 280 K N 0.316 120.708 120.400 -0.013 0.000 2.361 280 K HA 0.323 4.644 4.320 0.001 0.000 0.194 280 K C 0.068 176.644 176.600 -0.038 0.000 1.032 280 K CA 0.032 56.309 56.287 -0.018 0.000 1.048 280 K CB 0.515 33.005 32.500 -0.016 0.000 0.842 280 K HN 0.408 nan 8.250 nan 0.000 0.526 281 c N 1.683 120.247 118.600 -0.060 0.000 2.522 281 c HA 0.333 4.903 4.570 0.001 0.000 0.344 281 c C -1.560 172.449 174.090 -0.136 0.000 1.104 281 c CA -0.674 55.596 56.329 -0.099 0.000 1.317 281 c CB 0.552 42.998 42.510 -0.107 0.000 1.896 281 c HN 0.267 nan 8.230 nan 0.000 0.443 282 Q N 3.254 122.935 119.800 -0.198 0.000 2.293 282 Q HA 0.702 5.043 4.340 0.001 0.000 0.261 282 Q C 0.185 176.007 176.000 -0.296 0.000 0.960 282 Q CA 0.178 55.819 55.803 -0.270 0.000 0.882 282 Q CB 1.697 30.152 28.738 -0.472 0.000 1.275 282 Q HN 0.886 nan 8.270 nan 0.000 0.445 283 T N 0.563 114.955 114.554 -0.271 0.000 2.950 283 T HA 0.591 4.942 4.350 0.001 0.000 0.288 283 T C -1.996 172.490 174.700 -0.358 0.000 1.035 283 T CA -2.182 59.732 62.100 -0.309 0.000 1.028 283 T CB 1.294 70.007 68.868 -0.258 0.000 1.109 283 T HN 0.435 nan 8.240 nan 0.000 0.514 284 P HA 0.111 nan 4.420 nan 0.000 0.225 284 P C 1.281 178.403 177.300 -0.297 0.000 1.148 284 P CA 0.710 63.571 63.100 -0.398 0.000 0.779 284 P CB -0.045 31.327 31.700 -0.547 0.000 0.780 285 L N -2.891 118.121 121.223 -0.351 0.000 2.446 285 L HA 0.325 4.666 4.340 0.001 0.000 0.219 285 L C 1.163 177.831 176.870 -0.336 0.000 1.116 285 L CA 0.318 54.958 54.840 -0.334 0.000 0.844 285 L CB -0.448 41.331 42.059 -0.466 0.000 0.970 285 L HN 0.065 nan 8.230 nan 0.000 0.457 286 G N -0.668 107.960 108.800 -0.287 0.000 2.352 286 G HA2 0.378 4.339 3.960 0.001 0.000 0.302 286 G HA3 0.378 4.339 3.960 0.001 0.000 0.302 286 G C -1.678 173.179 174.900 -0.073 0.000 1.370 286 G CA -0.362 44.702 45.100 -0.059 0.000 0.918 286 G HN 0.056 nan 8.290 nan 0.000 0.610 287 A N -0.404 122.425 122.820 0.014 0.000 2.316 287 A HA 0.815 5.136 4.320 0.001 0.000 0.284 287 A C 0.133 177.727 177.584 0.017 0.000 1.115 287 A CA -0.355 51.671 52.037 -0.019 0.000 0.812 287 A CB 0.386 19.381 19.000 -0.008 0.000 1.064 287 A HN 0.886 nan 8.150 nan 0.000 0.489 288 I N 1.725 122.274 120.570 -0.036 0.000 2.412 288 I HA 0.287 4.458 4.170 0.001 0.000 0.296 288 I C -0.296 175.805 176.117 -0.027 0.000 0.987 288 I CA -0.499 60.784 61.300 -0.029 0.000 1.180 288 I CB 1.858 39.790 38.000 -0.113 0.000 1.340 288 I HN 0.703 nan 8.210 nan 0.000 0.455 289 N N 3.962 122.659 118.700 -0.006 0.000 2.576 289 N HA 0.427 5.168 4.740 0.001 0.000 0.269 289 N C -1.260 174.252 175.510 0.003 0.000 1.058 289 N CA -0.170 52.877 53.050 -0.005 0.000 0.860 289 N CB 1.480 39.967 38.487 0.000 0.000 1.249 289 N HN 0.650 nan 8.380 nan 0.000 0.525 290 T N 0.264 114.819 114.554 0.000 0.000 2.885 290 T HA 0.354 4.704 4.350 0.001 0.000 0.322 290 T C 0.462 175.164 174.700 0.005 0.000 1.387 290 T CA -0.277 61.830 62.100 0.011 0.000 1.041 290 T CB 0.777 69.661 68.868 0.027 0.000 1.287 290 T HN 0.441 nan 8.240 nan 0.000 0.491 291 T N 1.280 115.839 114.554 0.008 0.000 3.069 291 T HA 0.400 4.751 4.350 0.001 0.000 0.252 291 T C 0.919 175.619 174.700 0.000 0.000 1.053 291 T CA -0.184 61.917 62.100 0.001 0.000 0.964 291 T CB -0.273 68.596 68.868 0.002 0.000 1.005 291 T HN 0.424 nan 8.240 nan 0.000 0.532 292 L N 2.636 123.870 121.223 0.018 0.000 2.439 292 L HA 0.259 4.600 4.340 0.001 0.000 0.269 292 L C -0.849 176.014 176.870 -0.013 0.000 1.179 292 L CA -1.898 52.958 54.840 0.027 0.000 0.828 292 L CB 0.692 42.793 42.059 0.071 0.000 1.106 292 L HN -0.023 nan 8.230 nan 0.000 0.467 293 P HA -0.038 nan 4.420 nan 0.000 0.222 293 P C -0.158 176.847 177.300 -0.492 0.000 1.153 293 P CA 1.109 64.016 63.100 -0.322 0.000 0.798 293 P CB 0.269 31.684 31.700 -0.475 0.000 0.796 294 F N -0.273 119.711 119.950 0.057 0.000 2.579 294 F HA 0.506 5.034 4.527 0.002 0.000 0.324 294 F C 0.844 176.714 175.800 0.118 0.000 1.058 294 F CA -0.806 57.221 58.000 0.045 0.000 0.944 294 F CB 1.226 40.209 39.000 -0.028 0.000 1.245 294 F HN -0.070 nan 8.300 nan 0.000 0.477 295 H N -1.318 117.893 119.070 0.234 0.000 3.008 295 H HA 0.494 5.051 4.556 0.002 0.000 0.354 295 H C -1.090 174.311 175.328 0.123 0.000 1.252 295 H CA -1.133 55.016 56.048 0.169 0.000 1.117 295 H CB 1.328 31.192 29.762 0.171 0.000 1.857 295 H HN 0.378 nan 8.280 nan 0.000 0.547 296 N N 1.565 120.331 118.700 0.109 0.000 2.351 296 N HA 0.073 4.814 4.740 0.001 0.000 0.254 296 N C -0.159 175.585 175.510 0.390 0.000 1.241 296 N CA -0.124 52.938 53.050 0.020 0.000 0.883 296 N CB 0.165 38.611 38.487 -0.068 0.000 1.202 296 N HN 0.377 nan 8.380 nan 0.000 0.512 297 V N -0.181 120.116 119.914 0.639 0.000 2.283 297 V HA -0.014 4.107 4.120 0.001 0.000 0.243 297 V C 0.544 176.857 176.094 0.364 0.000 1.039 297 V CA 1.400 63.974 62.300 0.456 0.000 1.016 297 V CB -0.604 31.430 31.823 0.352 0.000 0.650 297 V HN 0.621 nan 8.190 nan 0.000 0.449 298 H N -1.109 118.083 119.070 0.203 0.000 3.121 298 H HA 0.192 4.749 4.556 0.001 0.000 0.337 298 H C -2.511 172.450 175.328 -0.611 0.000 1.198 298 H CA -0.864 55.075 56.048 -0.182 0.000 1.274 298 H CB 2.428 32.109 29.762 -0.135 0.000 1.954 298 H HN -0.095 nan 8.280 nan 0.000 0.531 299 P HA 0.041 nan 4.420 nan 0.000 0.229 299 P C 0.320 177.516 177.300 -0.174 0.000 1.160 299 P CA 0.472 63.031 63.100 -0.901 0.000 0.777 299 P CB 0.896 32.156 31.700 -0.734 0.000 0.814 300 L N 1.264 122.586 121.223 0.166 0.000 2.353 300 L HA 0.280 4.621 4.340 0.001 0.000 0.269 300 L C 0.618 177.466 176.870 -0.036 0.000 1.085 300 L CA -0.397 54.482 54.840 0.065 0.000 0.938 300 L CB 0.593 42.697 42.059 0.075 0.000 1.312 300 L HN -0.048 nan 8.230 nan 0.000 0.429 301 T N 0.186 114.720 114.554 -0.032 0.000 2.918 301 T HA 0.718 5.068 4.350 0.001 0.000 0.286 301 T C -0.505 174.135 174.700 -0.100 0.000 1.026 301 T CA -0.692 61.356 62.100 -0.087 0.000 1.031 301 T CB 2.743 71.588 68.868 -0.039 0.000 1.046 301 T HN 0.324 nan 8.240 nan 0.000 0.479 302 I N 1.109 121.580 120.570 -0.165 0.000 2.545 302 I HA 0.649 4.819 4.170 0.001 0.000 0.292 302 I C 0.330 176.375 176.117 -0.121 0.000 1.040 302 I CA 0.284 61.501 61.300 -0.138 0.000 1.068 302 I CB 1.087 38.975 38.000 -0.186 0.000 1.251 302 I HN 1.296 nan 8.210 nan 0.000 0.424 303 G N 5.714 114.478 108.800 -0.060 0.000 2.337 303 G HA2 -0.095 3.865 3.960 0.001 0.000 0.197 303 G HA3 -0.095 3.865 3.960 0.001 0.000 0.197 303 G C -1.258 173.626 174.900 -0.027 0.000 1.238 303 G CA -0.742 44.334 45.100 -0.040 0.000 1.119 303 G HN 0.642 nan 8.290 nan 0.000 0.514 304 E N 0.118 120.303 120.200 -0.026 0.000 1.993 304 E HA 0.512 4.862 4.350 0.001 0.000 0.271 304 E C -0.378 176.207 176.600 -0.025 0.000 1.008 304 E CA -0.370 56.019 56.400 -0.019 0.000 0.814 304 E CB 0.849 30.539 29.700 -0.016 0.000 1.098 304 E HN 0.601 nan 8.360 nan 0.000 0.407 305 c N 3.357 121.948 118.600 -0.015 0.000 2.595 305 c HA 0.564 5.135 4.570 0.001 0.000 0.338 305 c C -1.968 172.140 174.090 0.030 0.000 1.219 305 c CA -1.587 54.733 56.329 -0.015 0.000 1.811 305 c CB 1.046 43.548 42.510 -0.014 0.000 2.313 305 c HN 0.610 nan 8.230 nan 0.000 0.499 306 P HA 0.253 nan 4.420 nan 0.000 0.275 306 P C -1.030 176.415 177.300 0.242 0.000 1.266 306 P CA -0.378 62.794 63.100 0.120 0.000 0.793 306 P CB 0.397 32.207 31.700 0.183 0.000 1.074 307 K N 0.625 121.089 120.400 0.106 0.000 2.276 307 K HA 0.187 4.507 4.320 0.001 0.000 0.283 307 K C -0.415 176.294 176.600 0.182 0.000 1.044 307 K CA -0.328 56.050 56.287 0.152 0.000 0.944 307 K CB 0.063 32.607 32.500 0.075 0.000 1.012 307 K HN 0.489 nan 8.250 nan 0.000 0.472 308 Y N 2.906 123.172 120.300 -0.057 0.000 2.335 308 Y HA 0.237 4.787 4.550 0.000 0.000 0.331 308 Y C -0.132 175.699 175.900 -0.115 0.000 1.094 308 Y CA -0.443 57.459 58.100 -0.330 0.000 1.253 308 Y CB 0.619 38.912 38.460 -0.278 0.000 1.203 308 Y HN 0.309 nan 8.280 nan 0.000 0.508 309 V N 3.308 122.705 119.914 -0.862 0.000 2.962 309 V HA 0.486 4.607 4.120 0.001 0.000 0.313 309 V C 0.173 175.685 176.094 -0.971 0.000 1.099 309 V CA -1.294 60.567 62.300 -0.732 0.000 0.971 309 V CB 2.236 33.796 31.823 -0.438 0.000 1.028 309 V HN 0.789 nan 8.190 nan 0.000 0.430 310 K N 0.934 120.978 120.400 -0.594 0.000 2.504 310 K HA 0.136 4.457 4.320 0.001 0.000 0.195 310 K C 0.770 177.227 176.600 -0.238 0.000 1.036 310 K CA 0.448 56.524 56.287 -0.351 0.000 0.984 310 K CB -0.036 32.368 32.500 -0.161 0.000 0.788 310 K HN 0.777 nan 8.250 nan 0.000 0.488 311 S N 1.585 117.127 115.700 -0.262 0.000 2.563 311 S HA -0.032 4.439 4.470 0.001 0.000 0.284 311 S C 0.941 175.465 174.600 -0.126 0.000 1.331 311 S CA -0.043 58.047 58.200 -0.184 0.000 1.047 311 S CB 0.876 63.947 63.200 -0.216 0.000 0.859 311 S HN 0.247 nan 8.310 nan 0.000 0.514 312 E N 1.121 121.270 120.200 -0.084 0.000 2.250 312 E HA -0.014 4.337 4.350 0.001 0.000 0.192 312 E C 0.155 176.730 176.600 -0.042 0.000 0.986 312 E CA 0.585 56.956 56.400 -0.049 0.000 0.849 312 E CB 0.182 29.861 29.700 -0.035 0.000 0.797 312 E HN 0.645 nan 8.360 nan 0.000 0.482 313 K N 0.113 120.477 120.400 -0.060 0.000 2.542 313 K HA 0.512 4.833 4.320 0.001 0.000 0.259 313 K C -1.293 175.262 176.600 -0.075 0.000 0.932 313 K CA -0.595 55.663 56.287 -0.049 0.000 0.820 313 K CB 1.573 34.054 32.500 -0.033 0.000 1.345 313 K HN -0.137 nan 8.250 nan 0.000 0.432 314 L N 2.660 123.847 121.223 -0.060 0.000 2.529 314 L HA 0.394 4.734 4.340 0.001 0.000 0.260 314 L C -1.491 175.366 176.870 -0.021 0.000 0.997 314 L CA -0.929 53.865 54.840 -0.077 0.000 0.885 314 L CB 2.082 44.053 42.059 -0.147 0.000 1.185 314 L HN 0.472 nan 8.230 nan 0.000 0.442 315 V N 4.199 124.103 119.914 -0.017 0.000 2.483 315 V HA 0.440 4.561 4.120 0.001 0.000 0.297 315 V C -0.064 176.035 176.094 0.008 0.000 1.027 315 V CA -0.416 61.888 62.300 0.007 0.000 0.855 315 V CB 2.434 34.261 31.823 0.006 0.000 0.995 315 V HN 0.492 nan 8.190 nan 0.000 0.424 316 L N 4.148 125.386 121.223 0.024 0.000 2.292 316 L HA 0.693 5.033 4.340 0.001 0.000 0.284 316 L C 0.853 177.741 176.870 0.030 0.000 1.065 316 L CA -0.280 54.575 54.840 0.025 0.000 0.806 316 L CB 1.541 43.622 42.059 0.036 0.000 1.175 316 L HN 0.797 nan 8.230 nan 0.000 0.431 317 A N 1.990 124.825 122.820 0.025 0.000 2.477 317 A HA 0.389 4.709 4.320 0.001 0.000 0.246 317 A C 0.899 178.506 177.584 0.039 0.000 1.078 317 A CA 0.362 52.419 52.037 0.034 0.000 0.770 317 A CB 0.290 19.304 19.000 0.024 0.000 1.011 317 A HN 0.896 nan 8.150 nan 0.000 0.494 318 T N 0.319 114.909 114.554 0.060 0.000 3.075 318 T HA 0.369 4.720 4.350 0.001 0.000 0.251 318 T C 1.144 175.878 174.700 0.057 0.000 0.979 318 T CA 0.691 62.819 62.100 0.047 0.000 1.033 318 T CB -0.591 68.301 68.868 0.040 0.000 1.104 318 T HN 1.012 nan 8.240 nan 0.000 0.473 319 G N 2.255 111.135 108.800 0.133 0.000 2.494 319 G HA2 0.611 4.572 3.960 0.001 0.000 0.270 319 G HA3 0.611 4.572 3.960 0.001 0.000 0.270 319 G C -0.201 174.772 174.900 0.120 0.000 1.423 319 G CA -0.687 44.529 45.100 0.192 0.000 1.055 319 G HN 0.751 nan 8.290 nan 0.000 0.536 320 L N -2.676 118.629 121.223 0.136 0.000 2.335 320 L HA 0.705 5.046 4.340 0.001 0.000 0.268 320 L C 0.775 177.671 176.870 0.044 0.000 1.016 320 L CA -1.314 53.560 54.840 0.057 0.000 0.805 320 L CB 1.060 43.133 42.059 0.024 0.000 1.311 320 L HN 0.459 nan 8.230 nan 0.000 0.456 321 R N 1.507 122.002 120.500 -0.009 0.000 2.504 321 R HA -0.041 4.300 4.340 0.001 0.000 0.291 321 R C -0.466 175.853 176.300 0.032 0.000 0.974 321 R CA 0.043 56.140 56.100 -0.005 0.000 1.077 321 R CB 0.037 30.314 30.300 -0.038 0.000 0.926 321 R HN 0.751 nan 8.270 nan 0.000 0.407 322 N N 3.953 122.675 118.700 0.037 0.000 2.415 322 N HA 0.112 4.853 4.740 0.001 0.000 0.246 322 N C -1.497 174.043 175.510 0.049 0.000 1.078 322 N CA -0.277 52.799 53.050 0.043 0.000 0.942 322 N CB 1.087 39.577 38.487 0.005 0.000 1.140 322 N HN 0.279 nan 8.380 nan 0.000 0.501 323 V N 5.656 125.629 119.914 0.098 0.000 2.357 323 V HA 0.385 4.506 4.120 0.001 0.000 0.284 323 V C -1.810 174.316 176.094 0.053 0.000 1.018 323 V CA -1.696 60.666 62.300 0.103 0.000 0.841 323 V CB 1.071 33.022 31.823 0.212 0.000 0.991 323 V HN 0.622 nan 8.190 nan 0.000 0.437 324 P HA -0.071 nan 4.420 nan 0.000 0.263 324 P C -0.214 177.078 177.300 -0.014 0.000 1.145 324 P CA 0.241 63.340 63.100 -0.002 0.000 0.755 324 P CB 0.222 31.923 31.700 0.002 0.000 0.746 325 Q N 2.529 122.308 119.800 -0.034 0.000 2.540 325 Q HA 0.267 4.607 4.340 0.001 0.000 0.256 325 Q C 0.285 176.263 176.000 -0.037 0.000 1.084 325 Q CA 0.406 56.179 55.803 -0.050 0.000 0.956 325 Q CB 0.099 28.805 28.738 -0.055 0.000 1.303 325 Q HN 0.405 nan 8.270 nan 0.000 0.509 326 I N 0.000 120.543 120.570 -0.045 0.000 2.984 326 I HA 0.000 4.171 4.170 0.001 0.000 0.288 326 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 326 I CB 0.000 37.980 38.000 -0.033 0.000 1.214 326 I HN 0.000 nan 8.210 nan 0.000 0.494