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 1xe3_1_D DATA FIRST_RESID 0 DATA SEQUENCE HMSVHIEAKQ GEIAESILLP GDPLRAKYIA ETFLEDVTCY NNVRGMLGFT DATA SEQUENCE GTYKGKRVSV QGTGMGVPSI SIYVNELIQS YGVKNLIRVG TCGAIQKDVK DATA SEQUENCE VRDVIIAMTA CTDSNMNRLT FPGFDFAPAA NFDLLKKAYD AGTEKGLHVR DATA SEQUENCE VGNVLTADVF YRESMDMVKK LGDYGVLAVE METTALYTLA AKYGVNALSV DATA SEQUENCE LTVSDHIFTG EETTSEERQT TFNEMIEIAL DAAIQ 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.280 175.328 -0.081 0.000 0.993 0 H CA 0.000 56.001 56.048 -0.078 0.000 1.023 0 H CB 0.000 29.687 29.762 -0.126 0.000 1.292 1 M N 3.036 122.310 119.600 -0.543 0.000 2.598 1 M HA 0.463 4.944 4.480 0.002 0.000 0.317 1 M C 0.304 176.233 176.300 -0.618 0.000 1.179 1 M CA -1.092 53.962 55.300 -0.410 0.000 0.936 1 M CB 2.232 34.773 32.600 -0.098 0.000 1.713 1 M HN 0.732 nan 8.290 nan 0.000 0.460 2 S N 0.342 115.882 115.700 -0.267 0.000 2.634 2 S HA 0.214 4.685 4.470 0.002 0.000 0.261 2 S C 0.900 175.462 174.600 -0.064 0.000 1.271 2 S CA -0.475 57.657 58.200 -0.113 0.000 0.985 2 S CB 1.041 64.312 63.200 0.118 0.000 0.968 2 S HN 0.734 nan 8.310 nan 0.000 0.568 3 V N 0.268 120.134 119.914 -0.080 0.000 2.809 3 V HA -0.012 4.110 4.120 0.002 0.000 0.256 3 V C 1.181 177.042 176.094 -0.388 0.000 1.080 3 V CA 1.676 63.830 62.300 -0.244 0.000 1.102 3 V CB -1.285 30.355 31.823 -0.306 0.000 0.705 3 V HN 0.931 nan 8.190 nan 0.000 0.475 4 H N -0.485 118.581 119.070 -0.007 0.000 2.893 4 H HA 0.539 5.096 4.556 0.002 0.000 0.270 4 H C -0.039 175.360 175.328 0.119 0.000 1.095 4 H CA -0.084 55.970 56.048 0.011 0.000 1.186 4 H CB 0.459 30.129 29.762 -0.152 0.000 1.562 4 H HN 0.410 nan 8.280 nan 0.000 0.536 5 I N 1.477 122.169 120.570 0.202 0.000 2.499 5 I HA 0.123 4.295 4.170 0.002 0.000 0.288 5 I C 0.346 176.543 176.117 0.134 0.000 1.048 5 I CA -0.496 60.915 61.300 0.186 0.000 1.062 5 I CB 2.343 40.449 38.000 0.176 0.000 1.238 5 I HN 0.254 nan 8.210 nan 0.000 0.426 6 E N 5.100 125.358 120.200 0.097 0.000 2.419 6 E HA 0.361 4.712 4.350 0.002 0.000 0.190 6 E C 0.207 176.861 176.600 0.088 0.000 1.040 6 E CA -0.402 56.042 56.400 0.074 0.000 0.900 6 E CB 0.657 30.382 29.700 0.041 0.000 1.054 6 E HN 0.613 nan 8.360 nan 0.000 0.462 7 A N 1.760 124.631 122.820 0.085 0.000 2.407 7 A HA 0.218 4.540 4.320 0.002 0.000 0.248 7 A C 0.054 177.737 177.584 0.164 0.000 1.082 7 A CA -0.455 51.600 52.037 0.030 0.000 0.785 7 A CB 0.462 19.230 19.000 -0.386 0.000 1.020 7 A HN 0.206 nan 8.150 nan 0.000 0.489 8 K N 1.608 122.073 120.400 0.108 0.000 2.202 8 K HA 0.165 4.487 4.320 0.002 0.000 0.264 8 K C -0.207 176.502 176.600 0.182 0.000 1.010 8 K CA -0.581 55.779 56.287 0.120 0.000 0.940 8 K CB 0.364 32.904 32.500 0.066 0.000 0.983 8 K HN 0.652 nan 8.250 nan 0.000 0.475 9 Q N 0.436 120.317 119.800 0.136 0.000 2.283 9 Q HA -0.048 4.293 4.340 0.002 0.000 0.301 9 Q C 1.155 177.208 176.000 0.088 0.000 1.063 9 Q CA 1.442 57.312 55.803 0.112 0.000 0.952 9 Q CB 0.456 29.217 28.738 0.039 0.000 1.166 9 Q HN 1.022 nan 8.270 nan 0.000 0.381 10 G N 2.894 111.751 108.800 0.094 0.000 2.225 10 G HA2 -0.349 3.613 3.960 0.002 0.000 0.254 10 G HA3 -0.349 3.613 3.960 0.002 0.000 0.254 10 G C 0.888 175.789 174.900 0.002 0.000 0.988 10 G CA 0.457 45.581 45.100 0.041 0.000 0.625 10 G HN 0.632 nan 8.290 nan 0.000 0.527 11 E N -0.144 120.039 120.200 -0.028 0.000 2.204 11 E HA 0.036 4.387 4.350 0.002 0.000 0.195 11 E C 1.015 177.473 176.600 -0.236 0.000 0.990 11 E CA 0.685 57.026 56.400 -0.098 0.000 0.821 11 E CB 0.035 29.671 29.700 -0.107 0.000 0.750 11 E HN 0.665 nan 8.360 nan 0.000 0.477 12 I N 1.107 121.477 120.570 -0.333 0.000 2.359 12 I HA 0.232 4.403 4.170 0.002 0.000 0.294 12 I C 0.288 176.332 176.117 -0.121 0.000 0.987 12 I CA -0.843 60.222 61.300 -0.392 0.000 1.225 12 I CB 1.456 39.090 38.000 -0.609 0.000 1.366 12 I HN -0.100 nan 8.210 nan 0.000 0.466 13 A N 5.131 127.923 122.820 -0.048 0.000 2.346 13 A HA 0.183 4.505 4.320 0.002 0.000 0.252 13 A C 1.020 178.613 177.584 0.015 0.000 1.089 13 A CA -0.155 51.886 52.037 0.006 0.000 0.797 13 A CB 0.250 19.272 19.000 0.036 0.000 1.047 13 A HN 0.861 nan 8.150 nan 0.000 0.494 14 E N -0.082 120.134 120.200 0.027 0.000 2.347 14 E HA -0.016 4.335 4.350 0.002 0.000 0.196 14 E C -0.155 176.467 176.600 0.037 0.000 1.008 14 E CA 0.695 57.115 56.400 0.034 0.000 0.852 14 E CB 0.110 29.829 29.700 0.032 0.000 0.783 14 E HN 0.494 nan 8.360 nan 0.000 0.505 15 S N 0.523 116.245 115.700 0.037 0.000 2.472 15 S HA 0.553 5.025 4.470 0.002 0.000 0.303 15 S C -0.450 174.172 174.600 0.036 0.000 1.099 15 S CA -0.586 57.635 58.200 0.035 0.000 1.077 15 S CB 1.895 65.114 63.200 0.032 0.000 1.031 15 S HN 0.115 nan 8.310 nan 0.000 0.487 16 I N 3.092 123.684 120.570 0.036 0.000 2.692 16 I HA 0.437 4.608 4.170 0.002 0.000 0.293 16 I C -1.740 174.396 176.117 0.030 0.000 1.200 16 I CA -0.880 60.447 61.300 0.044 0.000 1.036 16 I CB 1.163 39.200 38.000 0.062 0.000 1.258 16 I HN 0.497 nan 8.210 nan 0.000 0.421 17 L N 7.346 128.581 121.223 0.019 0.000 2.322 17 L HA 0.508 4.850 4.340 0.002 0.000 0.279 17 L C -0.843 176.046 176.870 0.030 0.000 1.036 17 L CA -0.828 54.016 54.840 0.006 0.000 0.807 17 L CB 1.554 43.590 42.059 -0.037 0.000 1.226 17 L HN 0.505 nan 8.230 nan 0.000 0.433 18 L N 4.651 125.895 121.223 0.034 0.000 2.495 18 L HA 0.339 4.681 4.340 0.002 0.000 0.248 18 L C -2.274 174.619 176.870 0.038 0.000 1.229 18 L CA -1.558 53.303 54.840 0.035 0.000 0.942 18 L CB 1.174 43.263 42.059 0.050 0.000 1.242 18 L HN 0.331 nan 8.230 nan 0.000 0.484 19 P HA 0.108 nan 4.420 nan 0.000 0.274 19 P C 0.769 178.075 177.300 0.010 0.000 1.237 19 P CA -0.149 62.985 63.100 0.056 0.000 0.793 19 P CB 1.555 33.298 31.700 0.072 0.000 0.977 20 G N 0.574 109.380 108.800 0.010 0.000 2.403 20 G HA2 -0.117 3.845 3.960 0.002 0.000 0.216 20 G HA3 -0.117 3.845 3.960 0.002 0.000 0.216 20 G C 0.318 175.191 174.900 -0.045 0.000 1.154 20 G CA 0.477 45.565 45.100 -0.020 0.000 0.784 20 G HN 0.524 nan 8.290 nan 0.000 0.538 21 D N 0.363 120.740 120.400 -0.037 0.000 2.280 21 D HA 0.244 4.886 4.640 0.002 0.000 0.243 21 D C -1.055 175.229 176.300 -0.027 0.000 1.129 21 D CA -2.552 51.421 54.000 -0.045 0.000 0.848 21 D CB 2.072 42.835 40.800 -0.061 0.000 1.107 21 D HN -0.000 nan 8.370 nan 0.000 0.471 22 P HA -0.124 nan 4.420 nan 0.000 0.218 22 P C 1.579 178.915 177.300 0.060 0.000 1.148 22 P CA 0.856 63.953 63.100 -0.005 0.000 0.822 22 P CB 0.352 32.028 31.700 -0.040 0.000 0.784 23 L N -0.910 120.330 121.223 0.028 0.000 2.291 23 L HA 0.025 4.366 4.340 0.002 0.000 0.214 23 L C 2.989 179.887 176.870 0.047 0.000 1.120 23 L CA 0.882 55.745 54.840 0.039 0.000 0.799 23 L CB -0.779 41.281 42.059 0.002 0.000 0.925 23 L HN -0.056 nan 8.230 nan 0.000 0.446 24 R N 0.883 121.396 120.500 0.021 0.000 2.090 24 R HA -0.076 4.265 4.340 0.002 0.000 0.228 24 R C 2.423 178.789 176.300 0.110 0.000 1.110 24 R CA 1.164 57.289 56.100 0.041 0.000 0.973 24 R CB -0.132 30.140 30.300 -0.046 0.000 0.869 24 R HN 0.275 nan 8.270 nan 0.000 0.440 25 A N 1.471 124.351 122.820 0.101 0.000 1.883 25 A HA -0.231 4.091 4.320 0.002 0.000 0.217 25 A C 2.081 179.694 177.584 0.049 0.000 1.186 25 A CA 1.757 53.877 52.037 0.138 0.000 0.624 25 A CB -0.549 18.574 19.000 0.206 0.000 0.822 25 A HN 0.400 nan 8.150 nan 0.000 0.444 26 K N -1.718 118.721 120.400 0.065 0.000 2.032 26 K HA -0.233 4.088 4.320 0.002 0.000 0.209 26 K C 1.967 178.421 176.600 -0.244 0.000 1.048 26 K CA 1.913 58.020 56.287 -0.301 0.000 0.927 26 K CB -0.433 32.072 32.500 0.009 0.000 0.712 26 K HN 0.539 nan 8.250 nan 0.000 0.441 27 Y N 1.436 121.657 120.300 -0.131 0.000 2.128 27 Y HA -0.234 4.307 4.550 -0.016 0.000 0.284 27 Y C 1.792 177.687 175.900 -0.009 0.000 1.154 27 Y CA 1.826 59.882 58.100 -0.072 0.000 1.149 27 Y CB -0.276 38.162 38.460 -0.037 0.000 0.976 27 Y HN 0.037 nan 8.280 nan 0.000 0.505 28 I N 0.267 120.788 120.570 -0.082 0.000 2.142 28 I HA -0.355 3.816 4.170 0.002 0.000 0.240 28 I C 2.744 178.816 176.117 -0.076 0.000 1.078 28 I CA 1.367 62.644 61.300 -0.038 0.000 1.343 28 I CB -0.893 37.100 38.000 -0.010 0.000 1.046 28 I HN 0.369 nan 8.210 nan 0.000 0.405 29 A N 0.515 123.199 122.820 -0.227 0.000 1.851 29 A HA -0.274 4.047 4.320 0.002 0.000 0.216 29 A C 2.219 179.647 177.584 -0.261 0.000 1.195 29 A CA 2.049 53.912 52.037 -0.291 0.000 0.622 29 A CB -0.823 17.756 19.000 -0.701 0.000 0.831 29 A HN 0.464 nan 8.150 nan 0.000 0.444 30 E N -1.254 118.739 120.200 -0.346 0.000 2.160 30 E HA -0.137 4.214 4.350 0.002 0.000 0.195 30 E C 1.912 178.364 176.600 -0.246 0.000 0.991 30 E CA 1.628 57.873 56.400 -0.259 0.000 0.810 30 E CB -0.184 29.375 29.700 -0.234 0.000 0.742 30 E HN 0.654 nan 8.360 nan 0.000 0.466 31 T N -0.683 113.667 114.554 -0.339 0.000 3.033 31 T HA 0.056 4.408 4.350 0.002 0.000 0.248 31 T C 1.091 175.486 174.700 -0.508 0.000 1.040 31 T CA 0.507 62.306 62.100 -0.502 0.000 1.133 31 T CB 0.048 68.371 68.868 -0.907 0.000 0.895 31 T HN 0.074 nan 8.240 nan 0.000 0.465 32 F N -0.024 119.815 119.950 -0.184 0.000 2.720 32 F HA 0.447 4.980 4.527 0.010 0.000 0.301 32 F C 0.034 175.868 175.800 0.056 0.000 1.103 32 F CA -0.423 57.549 58.000 -0.047 0.000 1.291 32 F CB 0.470 39.404 39.000 -0.110 0.000 1.086 32 F HN -0.013 nan 8.300 nan 0.000 0.592 33 L N 0.431 121.734 121.223 0.133 0.000 2.334 33 L HA 0.407 4.749 4.340 0.002 0.000 0.273 33 L C -0.055 176.848 176.870 0.055 0.000 1.013 33 L CA -0.919 53.993 54.840 0.121 0.000 0.816 33 L CB 1.142 43.242 42.059 0.069 0.000 1.278 33 L HN -0.138 nan 8.230 nan 0.000 0.431 34 E N 1.274 121.515 120.200 0.069 0.000 2.222 34 E HA 0.273 4.625 4.350 0.002 0.000 0.267 34 E C -0.876 175.749 176.600 0.042 0.000 0.963 34 E CA -0.525 55.897 56.400 0.036 0.000 0.837 34 E CB 1.051 30.769 29.700 0.030 0.000 1.183 34 E HN 0.497 nan 8.360 nan 0.000 0.403 35 D N 0.273 120.691 120.400 0.030 0.000 2.697 35 D HA -0.158 4.483 4.640 0.002 0.000 0.238 35 D C -0.179 176.155 176.300 0.056 0.000 1.152 35 D CA 0.634 54.657 54.000 0.038 0.000 0.666 35 D CB -1.544 39.280 40.800 0.039 0.000 1.037 35 D HN 0.226 nan 8.370 nan 0.000 0.423 36 V N -0.938 119.008 119.914 0.054 0.000 2.567 36 V HA 0.670 4.791 4.120 0.002 0.000 0.289 36 V C 0.266 176.431 176.094 0.119 0.000 1.049 36 V CA 0.259 62.610 62.300 0.086 0.000 0.969 36 V CB 2.155 34.006 31.823 0.047 0.000 0.995 36 V HN 0.163 nan 8.190 nan 0.000 0.471 37 T N 5.809 120.465 114.554 0.169 0.000 2.848 37 T HA 0.322 4.673 4.350 0.002 0.000 0.285 37 T C -0.708 174.113 174.700 0.202 0.000 0.995 37 T CA -0.251 61.947 62.100 0.163 0.000 0.970 37 T CB 1.065 70.012 68.868 0.133 0.000 0.976 37 T HN 1.040 nan 8.240 nan 0.000 0.441 38 C N 5.698 125.070 119.300 0.119 0.000 2.281 38 C HA 0.437 4.899 4.460 0.002 0.000 0.336 38 C C 1.266 176.128 174.990 -0.213 0.000 1.217 38 C CA -0.651 58.246 59.018 -0.202 0.000 1.730 38 C CB -1.958 25.657 27.740 -0.209 0.000 2.338 38 C HN 1.018 nan 8.230 nan 0.000 0.521 39 Y N 3.676 123.847 120.300 -0.214 0.000 2.462 39 Y HA 0.412 4.965 4.550 0.003 0.000 0.261 39 Y C 0.398 176.193 175.900 -0.174 0.000 1.146 39 Y CA -0.444 57.564 58.100 -0.153 0.000 1.283 39 Y CB -0.489 37.888 38.460 -0.137 0.000 1.090 39 Y HN 0.615 nan 8.280 nan 0.000 0.526 40 N N 0.908 119.362 118.700 -0.410 0.000 2.406 40 N HA 0.233 4.975 4.740 0.002 0.000 0.283 40 N C -1.706 173.625 175.510 -0.298 0.000 1.074 40 N CA -0.537 52.372 53.050 -0.236 0.000 0.916 40 N CB 1.021 39.420 38.487 -0.146 0.000 1.639 40 N HN 0.319 nan 8.380 nan 0.000 0.485 41 N N 1.220 119.826 118.700 -0.156 0.000 2.588 41 N HA 0.139 4.881 4.740 0.002 0.000 0.298 41 N C -0.840 174.643 175.510 -0.044 0.000 1.718 41 N CA -0.681 52.294 53.050 -0.125 0.000 0.888 41 N CB 0.711 39.118 38.487 -0.133 0.000 1.389 41 N HN 0.241 nan 8.380 nan 0.000 0.491 42 V N 0.963 120.874 119.914 -0.005 0.000 2.673 42 V HA 0.191 4.312 4.120 0.002 0.000 0.303 42 V C 0.992 177.126 176.094 0.066 0.000 1.046 42 V CA 0.116 62.438 62.300 0.038 0.000 1.126 42 V CB 0.010 31.866 31.823 0.056 0.000 0.934 42 V HN 0.689 nan 8.190 nan 0.000 0.487 43 R N 3.412 123.949 120.500 0.063 0.000 3.946 43 R HA -0.187 4.154 4.340 0.002 0.000 0.329 43 R C 1.263 177.580 176.300 0.030 0.000 1.209 43 R CA 0.885 57.024 56.100 0.066 0.000 0.909 43 R CB -2.218 28.157 30.300 0.124 0.000 1.355 43 R HN 2.154 nan 8.270 nan 0.000 0.539 44 G N 0.302 109.102 108.800 0.001 0.000 2.233 44 G HA2 -0.357 3.604 3.960 0.002 0.000 0.270 44 G HA3 -0.357 3.604 3.960 0.002 0.000 0.270 44 G C 0.117 174.985 174.900 -0.054 0.000 1.011 44 G CA 0.684 45.767 45.100 -0.027 0.000 0.762 44 G HN 0.295 nan 8.290 nan 0.000 0.511 45 M N 1.289 120.854 119.600 -0.059 0.000 3.176 45 M HA 0.532 5.013 4.480 0.002 0.000 0.284 45 M C 0.698 176.867 176.300 -0.219 0.000 1.392 45 M CA -0.789 54.432 55.300 -0.133 0.000 1.520 45 M CB -0.251 32.263 32.600 -0.143 0.000 1.100 45 M HN 0.168 nan 8.290 nan 0.000 0.555 46 L N 2.263 123.345 121.223 -0.235 0.000 2.525 46 L HA 0.348 4.690 4.340 0.002 0.000 0.278 46 L C 0.893 177.407 176.870 -0.593 0.000 1.218 46 L CA -0.038 54.546 54.840 -0.428 0.000 0.878 46 L CB -0.081 41.816 42.059 -0.270 0.000 1.127 46 L HN 0.715 nan 8.230 nan 0.000 0.492 47 G N 2.925 111.098 108.800 -1.045 0.000 2.662 47 G HA2 0.703 4.664 3.960 0.002 0.000 0.302 47 G HA3 0.703 4.664 3.960 0.002 0.000 0.302 47 G C -1.392 172.463 174.900 -1.742 0.000 1.389 47 G CA -0.354 44.013 45.100 -1.222 0.000 0.998 47 G HN 0.296 nan 8.290 nan 0.000 0.502 48 F N 0.069 119.693 119.950 -0.545 0.000 2.588 48 F HA 0.715 5.248 4.527 0.009 0.000 0.314 48 F C 0.348 176.237 175.800 0.147 0.000 1.069 48 F CA -0.814 57.066 58.000 -0.201 0.000 0.931 48 F CB 2.980 41.918 39.000 -0.103 0.000 1.260 48 F HN 0.315 nan 8.300 nan 0.000 0.465 49 T N 0.756 115.541 114.554 0.386 0.000 2.861 49 T HA 0.781 5.133 4.350 0.002 0.000 0.287 49 T C -0.168 174.647 174.700 0.192 0.000 1.003 49 T CA -0.829 61.435 62.100 0.273 0.000 0.977 49 T CB 1.800 70.803 68.868 0.226 0.000 0.996 49 T HN 0.978 nan 8.240 nan 0.000 0.448 50 G N 0.529 109.416 108.800 0.145 0.000 2.749 50 G HA2 0.707 4.668 3.960 0.002 0.000 0.300 50 G HA3 0.707 4.668 3.960 0.002 0.000 0.300 50 G C -1.155 173.812 174.900 0.112 0.000 1.352 50 G CA -0.562 44.607 45.100 0.114 0.000 0.789 50 G HN 0.781 nan 8.290 nan 0.000 0.509 51 T N -1.964 112.656 114.554 0.111 0.000 2.876 51 T HA 0.647 4.998 4.350 0.002 0.000 0.289 51 T C -1.980 172.830 174.700 0.183 0.000 1.014 51 T CA -0.586 61.588 62.100 0.122 0.000 0.986 51 T CB 1.598 70.511 68.868 0.075 0.000 1.021 51 T HN 0.841 nan 8.240 nan 0.000 0.458 52 Y N 3.524 123.843 120.300 0.033 0.000 2.322 52 Y HA 0.430 4.980 4.550 -0.001 0.000 0.324 52 Y C 0.262 176.178 175.900 0.027 0.000 1.027 52 Y CA -0.802 57.319 58.100 0.036 0.000 1.179 52 Y CB 1.001 39.486 38.460 0.042 0.000 1.136 52 Y HN 0.971 nan 8.280 nan 0.000 0.449 53 K N 4.618 124.779 120.400 -0.400 0.000 3.096 53 K HA -0.220 4.101 4.320 0.002 0.000 0.266 53 K C 0.810 177.345 176.600 -0.109 0.000 1.043 53 K CA 1.015 57.121 56.287 -0.301 0.000 0.758 53 K CB -1.627 30.640 32.500 -0.389 0.000 1.260 53 K HN 1.403 nan 8.250 nan 0.000 0.481 54 G N -0.143 108.623 108.800 -0.056 0.000 2.148 54 G HA2 -0.338 3.623 3.960 0.002 0.000 0.254 54 G HA3 -0.338 3.623 3.960 0.002 0.000 0.254 54 G C -0.200 174.710 174.900 0.015 0.000 0.981 54 G CA 0.876 45.967 45.100 -0.015 0.000 0.670 54 G HN 0.354 nan 8.290 nan 0.000 0.528 55 K N -0.203 120.223 120.400 0.043 0.000 2.422 55 K HA 0.528 4.849 4.320 0.002 0.000 0.251 55 K C 0.045 176.699 176.600 0.091 0.000 0.933 55 K CA -1.154 55.172 56.287 0.065 0.000 0.798 55 K CB 1.295 33.838 32.500 0.072 0.000 1.238 55 K HN 0.018 nan 8.250 nan 0.000 0.428 56 R N 1.486 122.030 120.500 0.073 0.000 2.389 56 R HA 0.334 4.675 4.340 0.002 0.000 0.295 56 R C -0.498 175.851 176.300 0.082 0.000 1.075 56 R CA -0.360 55.786 56.100 0.077 0.000 1.005 56 R CB 0.918 31.254 30.300 0.059 0.000 0.987 56 R HN 0.381 nan 8.270 nan 0.000 0.452 57 V N 1.156 121.125 119.914 0.092 0.000 3.012 57 V HA 0.465 4.586 4.120 0.002 0.000 0.307 57 V C -0.843 175.306 176.094 0.092 0.000 1.166 57 V CA -0.443 61.903 62.300 0.077 0.000 0.974 57 V CB 2.877 34.737 31.823 0.062 0.000 1.040 57 V HN 0.847 nan 8.190 nan 0.000 0.428 58 S N 2.793 118.548 115.700 0.092 0.000 2.607 58 S HA 0.907 5.378 4.470 0.002 0.000 0.303 58 S C -1.152 173.525 174.600 0.128 0.000 1.086 58 S CA -0.588 57.705 58.200 0.156 0.000 0.995 58 S CB 1.986 65.286 63.200 0.166 0.000 1.084 58 S HN 0.797 nan 8.310 nan 0.000 0.507 59 V N 2.232 122.253 119.914 0.179 0.000 2.623 59 V HA 0.614 4.735 4.120 0.002 0.000 0.304 59 V C -1.003 175.168 176.094 0.128 0.000 1.054 59 V CA -0.684 61.695 62.300 0.131 0.000 0.882 59 V CB 1.541 33.434 31.823 0.117 0.000 1.002 59 V HN 0.790 nan 8.190 nan 0.000 0.424 60 Q N 2.832 122.669 119.800 0.063 0.000 2.274 60 Q HA 0.667 5.008 4.340 0.002 0.000 0.268 60 Q C -0.019 175.926 176.000 -0.092 0.000 1.015 60 Q CA 0.003 55.791 55.803 -0.025 0.000 0.775 60 Q CB 1.956 30.712 28.738 0.030 0.000 1.256 60 Q HN 1.056 nan 8.270 nan 0.000 0.442 61 G N 1.535 110.244 108.800 -0.152 0.000 2.414 61 G HA2 0.252 4.213 3.960 0.002 0.000 0.236 61 G HA3 0.252 4.213 3.960 0.002 0.000 0.236 61 G C 0.548 175.208 174.900 -0.400 0.000 1.293 61 G CA 0.402 45.383 45.100 -0.199 0.000 0.869 61 G HN 0.839 nan 8.290 nan 0.000 0.556 62 T N -0.995 113.390 114.554 -0.280 0.000 2.959 62 T HA 0.491 4.843 4.350 0.002 0.000 0.254 62 T C 1.353 176.001 174.700 -0.088 0.000 1.003 62 T CA 0.994 62.936 62.100 -0.265 0.000 0.950 62 T CB -0.003 68.847 68.868 -0.031 0.000 1.090 62 T HN 2.256 nan 8.240 nan 0.000 0.503 63 G N 1.952 110.705 108.800 -0.077 0.000 2.782 63 G HA2 -0.117 3.845 3.960 0.002 0.000 0.228 63 G HA3 -0.117 3.845 3.960 0.002 0.000 0.228 63 G C -0.591 174.315 174.900 0.011 0.000 1.372 63 G CA -0.336 44.761 45.100 -0.005 0.000 0.862 63 G HN 0.608 nan 8.290 nan 0.000 0.547 64 M N 0.917 120.521 119.600 0.007 0.000 2.336 64 M HA 0.600 5.081 4.480 0.002 0.000 0.342 64 M C 0.640 176.949 176.300 0.015 0.000 1.128 64 M CA 0.563 55.862 55.300 -0.002 0.000 1.016 64 M CB 1.527 34.102 32.600 -0.041 0.000 1.665 64 M HN 2.567 nan 8.290 nan 0.000 0.445 65 G N 0.845 109.658 108.800 0.021 0.000 2.663 65 G HA2 -0.095 3.866 3.960 0.002 0.000 0.686 65 G HA3 -0.095 3.866 3.960 0.002 0.000 0.686 65 G C 0.063 174.982 174.900 0.032 0.000 1.246 65 G CA -0.746 44.370 45.100 0.027 0.000 0.795 65 G HN 0.556 nan 8.290 nan 0.000 0.627 66 V N 1.917 121.848 119.914 0.030 0.000 2.282 66 V HA -0.163 3.958 4.120 0.002 0.000 0.249 66 V C 0.643 176.754 176.094 0.030 0.000 1.057 66 V CA 3.101 65.421 62.300 0.032 0.000 1.032 66 V CB -1.057 30.784 31.823 0.030 0.000 0.645 66 V HN 0.703 nan 8.190 nan 0.000 0.447 67 P HA -0.101 nan 4.420 nan 0.000 0.218 67 P C 2.027 179.320 177.300 -0.012 0.000 1.149 67 P CA 1.765 64.867 63.100 0.002 0.000 0.817 67 P CB -0.041 31.658 31.700 -0.001 0.000 0.785 68 S N -0.886 114.823 115.700 0.015 0.000 2.335 68 S HA -0.094 4.377 4.470 0.002 0.000 0.217 68 S C 1.870 176.545 174.600 0.126 0.000 1.032 68 S CA 0.662 58.888 58.200 0.044 0.000 0.985 68 S CB -1.039 62.213 63.200 0.087 0.000 0.896 68 S HN -0.030 nan 8.310 nan 0.000 0.445 69 I N 1.189 121.838 120.570 0.132 0.000 2.248 69 I HA -0.203 3.969 4.170 0.002 0.000 0.248 69 I C 2.120 178.316 176.117 0.132 0.000 1.107 69 I CA 1.432 62.828 61.300 0.159 0.000 1.373 69 I CB -0.252 37.809 38.000 0.102 0.000 1.055 69 I HN 0.295 nan 8.210 nan 0.000 0.418 70 S N 0.792 116.537 115.700 0.074 0.000 2.383 70 S HA -0.182 4.289 4.470 0.002 0.000 0.229 70 S C 1.854 176.470 174.600 0.026 0.000 1.030 70 S CA 1.537 59.773 58.200 0.059 0.000 1.002 70 S CB -0.351 62.870 63.200 0.035 0.000 0.829 70 S HN 0.428 nan 8.310 nan 0.000 0.467 71 I N 0.020 120.547 120.570 -0.072 0.000 2.113 71 I HA -0.236 3.935 4.170 0.002 0.000 0.238 71 I C 2.057 178.056 176.117 -0.196 0.000 1.070 71 I CA 1.594 62.761 61.300 -0.222 0.000 1.332 71 I CB -0.399 37.276 38.000 -0.542 0.000 1.044 71 I HN 0.286 nan 8.210 nan 0.000 0.402 72 Y N -0.214 120.086 120.300 0.001 0.000 2.181 72 Y HA -0.211 4.341 4.550 0.005 0.000 0.288 72 Y C 2.535 178.483 175.900 0.081 0.000 1.146 72 Y CA 1.133 59.260 58.100 0.045 0.000 1.164 72 Y CB -0.589 37.888 38.460 0.028 0.000 0.982 72 Y HN -0.073 nan 8.280 nan 0.000 0.515 73 V N 0.193 120.237 119.914 0.218 0.000 2.358 73 V HA -0.305 3.817 4.120 0.002 0.000 0.246 73 V C 1.703 177.901 176.094 0.173 0.000 1.047 73 V CA 2.125 64.538 62.300 0.188 0.000 1.035 73 V CB -0.767 31.163 31.823 0.179 0.000 0.658 73 V HN 0.440 nan 8.190 nan 0.000 0.452 74 N N -0.057 118.738 118.700 0.158 0.000 2.036 74 N HA -0.229 4.513 4.740 0.002 0.000 0.195 74 N C 1.868 177.422 175.510 0.072 0.000 1.037 74 N CA 1.947 55.081 53.050 0.141 0.000 0.855 74 N CB -0.123 38.439 38.487 0.125 0.000 1.033 74 N HN 0.587 nan 8.380 nan 0.000 0.423 75 E N 0.241 120.506 120.200 0.109 0.000 2.072 75 E HA -0.104 4.248 4.350 0.002 0.000 0.190 75 E C 2.061 178.801 176.600 0.232 0.000 0.982 75 E CA 0.581 57.071 56.400 0.150 0.000 0.803 75 E CB -0.069 29.745 29.700 0.189 0.000 0.755 75 E HN 0.326 nan 8.360 nan 0.000 0.453 76 L N 0.845 122.208 121.223 0.234 0.000 1.990 76 L HA -0.248 4.093 4.340 0.002 0.000 0.213 76 L C 2.478 179.443 176.870 0.159 0.000 1.072 76 L CA 1.265 56.241 54.840 0.228 0.000 0.755 76 L CB -0.409 41.749 42.059 0.166 0.000 0.889 76 L HN 0.169 nan 8.230 nan 0.000 0.432 77 I N -1.249 119.369 120.570 0.081 0.000 2.163 77 I HA -0.247 3.925 4.170 0.002 0.000 0.240 77 I C 2.686 178.737 176.117 -0.109 0.000 1.081 77 I CA 1.060 62.356 61.300 -0.008 0.000 1.353 77 I CB -0.313 37.661 38.000 -0.043 0.000 1.054 77 I HN 0.330 nan 8.210 nan 0.000 0.407 78 Q N 0.065 119.757 119.800 -0.179 0.000 2.096 78 Q HA -0.034 4.307 4.340 0.002 0.000 0.197 78 Q C 2.390 178.314 176.000 -0.126 0.000 0.964 78 Q CA 1.339 57.007 55.803 -0.226 0.000 0.838 78 Q CB -0.093 28.490 28.738 -0.258 0.000 0.906 78 Q HN 0.367 nan 8.270 nan 0.000 0.444 79 S N -0.597 115.055 115.700 -0.079 0.000 2.470 79 S HA 0.049 4.520 4.470 0.002 0.000 0.222 79 S C 0.700 175.011 174.600 -0.482 0.000 1.024 79 S CA 0.280 58.350 58.200 -0.217 0.000 0.931 79 S CB 0.149 63.173 63.200 -0.294 0.000 0.791 79 S HN 0.342 nan 8.310 nan 0.000 0.513 80 Y N 0.373 120.674 120.300 0.001 0.000 2.588 80 Y HA 0.372 4.924 4.550 0.004 0.000 0.247 80 Y C 1.482 177.364 175.900 -0.030 0.000 1.157 80 Y CA -0.302 57.782 58.100 -0.026 0.000 1.215 80 Y CB 0.314 38.735 38.460 -0.065 0.000 1.245 80 Y HN 0.232 nan 8.280 nan 0.000 0.534 81 G N 0.966 109.801 108.800 0.057 0.000 2.203 81 G HA2 -0.298 3.664 3.960 0.002 0.000 0.263 81 G HA3 -0.298 3.664 3.960 0.002 0.000 0.263 81 G C 0.146 175.074 174.900 0.048 0.000 1.012 81 G CA 0.390 45.508 45.100 0.030 0.000 0.749 81 G HN 0.154 nan 8.290 nan 0.000 0.512 82 V N -0.461 119.494 119.914 0.069 0.000 2.843 82 V HA 0.272 4.393 4.120 0.002 0.000 0.305 82 V C 1.455 177.584 176.094 0.059 0.000 1.065 82 V CA 1.143 63.481 62.300 0.064 0.000 1.116 82 V CB 1.534 33.402 31.823 0.075 0.000 0.968 82 V HN 0.423 nan 8.190 nan 0.000 0.487 83 K N 1.319 121.752 120.400 0.055 0.000 2.493 83 K HA 0.255 4.576 4.320 0.002 0.000 0.201 83 K C -0.043 176.589 176.600 0.053 0.000 1.355 83 K CA -0.023 56.296 56.287 0.053 0.000 0.953 83 K CB 0.535 33.060 32.500 0.042 0.000 1.316 83 K HN 0.647 nan 8.250 nan 0.000 0.522 84 N N 1.530 120.259 118.700 0.048 0.000 2.342 84 N HA 0.365 5.106 4.740 0.002 0.000 0.293 84 N C -1.286 174.254 175.510 0.050 0.000 1.026 84 N CA -0.387 52.689 53.050 0.043 0.000 0.857 84 N CB 2.228 40.732 38.487 0.029 0.000 1.256 84 N HN -0.114 nan 8.380 nan 0.000 0.484 85 L N 2.575 123.834 121.223 0.060 0.000 2.441 85 L HA 0.573 4.914 4.340 0.002 0.000 0.270 85 L C -0.484 176.432 176.870 0.078 0.000 0.973 85 L CA -0.259 54.626 54.840 0.075 0.000 0.842 85 L CB 1.802 43.923 42.059 0.103 0.000 1.239 85 L HN 0.440 nan 8.230 nan 0.000 0.406 86 I N 2.531 123.135 120.570 0.057 0.000 2.410 86 I HA 0.462 4.634 4.170 0.002 0.000 0.286 86 I C 0.042 176.188 176.117 0.047 0.000 1.009 86 I CA -0.716 60.616 61.300 0.052 0.000 1.111 86 I CB 1.817 39.824 38.000 0.011 0.000 1.262 86 I HN 0.614 nan 8.210 nan 0.000 0.443 87 R N 6.511 127.053 120.500 0.069 0.000 2.347 87 R HA 0.487 4.829 4.340 0.002 0.000 0.304 87 R C -0.939 175.377 176.300 0.026 0.000 1.072 87 R CA -0.322 55.809 56.100 0.052 0.000 0.980 87 R CB 0.905 31.236 30.300 0.051 0.000 0.986 87 R HN 0.536 nan 8.270 nan 0.000 0.448 88 V N 1.957 121.891 119.914 0.033 0.000 2.495 88 V HA 1.006 5.128 4.120 0.002 0.000 0.298 88 V C 0.124 176.312 176.094 0.156 0.000 1.031 88 V CA 0.038 62.349 62.300 0.018 0.000 0.871 88 V CB 1.238 33.057 31.823 -0.007 0.000 0.988 88 V HN 0.965 nan 8.190 nan 0.000 0.432 89 G N 2.730 111.629 108.800 0.164 0.000 2.428 89 G HA2 0.701 4.662 3.960 0.002 0.000 0.304 89 G HA3 0.701 4.662 3.960 0.002 0.000 0.304 89 G C -0.615 174.456 174.900 0.285 0.000 1.303 89 G CA 0.051 45.320 45.100 0.282 0.000 0.825 89 G HN 1.354 nan 8.290 nan 0.000 0.484 90 T N -2.803 111.882 114.554 0.219 0.000 2.949 90 T HA 0.768 5.120 4.350 0.002 0.000 0.287 90 T C 0.159 174.908 174.700 0.082 0.000 1.034 90 T CA -0.089 62.109 62.100 0.163 0.000 1.018 90 T CB 1.171 70.127 68.868 0.148 0.000 1.135 90 T HN 2.100 nan 8.240 nan 0.000 0.532 91 C N -1.044 118.287 119.300 0.052 0.000 3.288 91 C HA 0.964 5.426 4.460 0.002 0.000 0.318 91 C C 0.317 175.293 174.990 -0.023 0.000 1.356 91 C CA -0.727 58.297 59.018 0.010 0.000 1.359 91 C CB 0.898 28.635 27.740 -0.005 0.000 1.688 91 C HN 1.341 nan 8.230 nan 0.000 0.467 92 G N 0.666 109.420 108.800 -0.077 0.000 2.335 92 G HA2 0.714 4.676 3.960 0.002 0.000 0.316 92 G HA3 0.714 4.676 3.960 0.002 0.000 0.316 92 G C -0.016 174.766 174.900 -0.197 0.000 1.129 92 G CA 0.131 45.143 45.100 -0.146 0.000 0.899 92 G HN 1.649 nan 8.290 nan 0.000 0.448 93 A N 2.158 124.822 122.820 -0.260 0.000 2.401 93 A HA 0.530 4.851 4.320 0.002 0.000 0.259 93 A C 1.058 178.291 177.584 -0.585 0.000 1.103 93 A CA -0.371 51.448 52.037 -0.364 0.000 0.789 93 A CB 0.120 18.909 19.000 -0.352 0.000 1.035 93 A HN 1.264 nan 8.150 nan 0.000 0.491 94 I N -1.489 118.910 120.570 -0.286 0.000 4.338 94 I HA 0.275 4.446 4.170 0.002 0.000 0.329 94 I C 0.328 176.571 176.117 0.209 0.000 1.378 94 I CA -0.169 61.117 61.300 -0.023 0.000 1.170 94 I CB 0.218 38.255 38.000 0.062 0.000 1.206 94 I HN 0.500 nan 8.210 nan 0.000 0.432 95 Q N 3.425 123.287 119.800 0.104 0.000 2.282 95 Q HA 0.232 4.574 4.340 0.002 0.000 0.260 95 Q C 0.702 176.880 176.000 0.297 0.000 0.964 95 Q CA -0.236 55.668 55.803 0.168 0.000 0.880 95 Q CB 2.545 31.345 28.738 0.103 0.000 1.286 95 Q HN 0.558 nan 8.270 nan 0.000 0.445 96 K N 2.221 122.764 120.400 0.239 0.000 2.209 96 K HA -0.120 4.201 4.320 0.002 0.000 0.204 96 K C 0.124 176.818 176.600 0.157 0.000 1.048 96 K CA 1.780 58.194 56.287 0.212 0.000 0.940 96 K CB 0.297 32.848 32.500 0.085 0.000 0.729 96 K HN 0.392 nan 8.250 nan 0.000 0.451 97 D N 0.999 121.479 120.400 0.133 0.000 2.369 97 D HA 0.066 4.707 4.640 0.002 0.000 0.211 97 D C -0.092 176.274 176.300 0.110 0.000 1.077 97 D CA 0.018 54.072 54.000 0.090 0.000 0.842 97 D CB 0.547 41.380 40.800 0.055 0.000 0.947 97 D HN -0.013 nan 8.370 nan 0.000 0.509 98 V N 2.175 122.188 119.914 0.165 0.000 2.614 98 V HA 0.100 4.221 4.120 0.002 0.000 0.291 98 V C 0.549 176.769 176.094 0.210 0.000 1.049 98 V CA -0.064 62.324 62.300 0.147 0.000 1.038 98 V CB 1.391 33.273 31.823 0.099 0.000 0.980 98 V HN -0.116 nan 8.190 nan 0.000 0.481 99 K N 2.794 123.284 120.400 0.150 0.000 2.267 99 K HA 0.544 4.865 4.320 0.002 0.000 0.246 99 K C -0.482 176.203 176.600 0.140 0.000 0.954 99 K CA -0.756 55.621 56.287 0.150 0.000 0.824 99 K CB 2.201 34.762 32.500 0.103 0.000 1.167 99 K HN 0.564 nan 8.250 nan 0.000 0.431 100 V N 0.032 120.025 119.914 0.132 0.000 2.788 100 V HA 0.105 4.226 4.120 0.002 0.000 0.307 100 V C 0.719 176.878 176.094 0.108 0.000 1.069 100 V CA 0.112 62.474 62.300 0.104 0.000 1.173 100 V CB -0.216 31.660 31.823 0.088 0.000 0.925 100 V HN 0.865 nan 8.190 nan 0.000 0.492 101 R N -0.215 120.335 120.500 0.085 0.000 3.840 101 R HA -0.136 4.205 4.340 0.002 0.000 0.464 101 R C -0.051 176.283 176.300 0.057 0.000 0.986 101 R CA 1.249 57.385 56.100 0.060 0.000 1.305 101 R CB -1.846 28.479 30.300 0.042 0.000 1.950 101 R HN 0.948 nan 8.270 nan 0.000 0.526 102 D N 0.883 121.352 120.400 0.115 0.000 2.472 102 D HA 0.167 4.808 4.640 0.002 0.000 0.237 102 D C 0.087 176.417 176.300 0.050 0.000 1.141 102 D CA 0.381 54.453 54.000 0.120 0.000 0.875 102 D CB 1.031 41.903 40.800 0.121 0.000 1.192 102 D HN 0.061 nan 8.370 nan 0.000 0.450 103 V N 3.056 122.991 119.914 0.035 0.000 2.357 103 V HA 0.357 4.479 4.120 0.002 0.000 0.284 103 V C -0.822 175.287 176.094 0.025 0.000 1.018 103 V CA -0.787 61.510 62.300 -0.005 0.000 0.841 103 V CB 0.829 32.613 31.823 -0.066 0.000 0.991 103 V HN 0.250 nan 8.190 nan 0.000 0.437 104 I N 7.579 128.160 120.570 0.019 0.000 2.342 104 I HA 0.438 4.610 4.170 0.002 0.000 0.291 104 I C 0.164 176.304 176.117 0.039 0.000 1.010 104 I CA -0.525 60.797 61.300 0.037 0.000 1.308 104 I CB 1.115 39.131 38.000 0.027 0.000 1.400 104 I HN 0.561 nan 8.210 nan 0.000 0.488 105 I N 5.448 126.058 120.570 0.068 0.000 2.328 105 I HA 0.374 4.546 4.170 0.002 0.000 0.287 105 I C 0.504 176.681 176.117 0.100 0.000 1.012 105 I CA -0.574 60.776 61.300 0.083 0.000 1.195 105 I CB 1.535 39.595 38.000 0.100 0.000 1.350 105 I HN 0.639 nan 8.210 nan 0.000 0.464 106 A N 7.382 130.279 122.820 0.129 0.000 2.350 106 A HA 0.380 4.701 4.320 0.002 0.000 0.293 106 A C 1.158 178.895 177.584 0.254 0.000 1.231 106 A CA -0.375 51.754 52.037 0.154 0.000 0.883 106 A CB 0.364 19.415 19.000 0.086 0.000 1.133 106 A HN 0.885 nan 8.150 nan 0.000 0.533 107 M N 1.507 121.209 119.600 0.170 0.000 2.086 107 M HA -0.062 4.419 4.480 0.002 0.000 0.261 107 M C 0.603 177.033 176.300 0.217 0.000 1.067 107 M CA 1.818 57.209 55.300 0.151 0.000 1.116 107 M CB -0.382 32.269 32.600 0.084 0.000 1.348 107 M HN 0.788 nan 8.290 nan 0.000 0.407 108 T N -2.110 112.563 114.554 0.199 0.000 2.754 108 T HA 0.735 5.086 4.350 0.002 0.000 0.296 108 T C -1.359 173.398 174.700 0.095 0.000 1.205 108 T CA -1.068 61.146 62.100 0.191 0.000 1.009 108 T CB 1.953 70.863 68.868 0.071 0.000 1.368 108 T HN 0.188 nan 8.240 nan 0.000 0.509 109 A N 0.178 123.024 122.820 0.044 0.000 2.374 109 A HA 0.687 5.008 4.320 0.002 0.000 0.305 109 A C 0.007 177.597 177.584 0.010 0.000 1.053 109 A CA -0.758 51.272 52.037 -0.012 0.000 0.726 109 A CB 0.543 19.492 19.000 -0.083 0.000 1.229 109 A HN 1.037 nan 8.150 nan 0.000 0.431 110 C N 0.600 119.903 119.300 0.006 0.000 2.580 110 C HA 0.822 5.283 4.460 0.002 0.000 0.371 110 C C 1.094 176.093 174.990 0.015 0.000 1.308 110 C CA -0.007 59.017 59.018 0.011 0.000 2.428 110 C CB 0.839 28.580 27.740 0.002 0.000 2.529 110 C HN 0.926 nan 8.230 nan 0.000 0.657 111 T N -0.627 113.943 114.554 0.026 0.000 2.868 111 T HA 0.227 4.579 4.350 0.002 0.000 0.306 111 T C 0.132 174.849 174.700 0.028 0.000 1.224 111 T CA -0.290 61.828 62.100 0.029 0.000 1.012 111 T CB 1.590 70.486 68.868 0.048 0.000 1.221 111 T HN 0.721 nan 8.240 nan 0.000 0.499 112 D N 0.876 121.291 120.400 0.024 0.000 2.271 112 D HA 0.165 4.806 4.640 0.002 0.000 0.206 112 D C 0.967 177.286 176.300 0.032 0.000 0.967 112 D CA 0.626 54.641 54.000 0.024 0.000 0.867 112 D CB 0.266 41.078 40.800 0.020 0.000 0.960 112 D HN 0.406 nan 8.370 nan 0.000 0.509 113 S N -0.084 115.638 115.700 0.038 0.000 2.568 113 S HA -0.032 4.439 4.470 0.002 0.000 0.282 113 S C 0.896 175.525 174.600 0.048 0.000 1.338 113 S CA -0.335 57.890 58.200 0.041 0.000 1.045 113 S CB 0.683 63.909 63.200 0.043 0.000 0.873 113 S HN 0.069 nan 8.310 nan 0.000 0.516 114 N N 3.394 122.118 118.700 0.040 0.000 2.398 114 N HA 0.087 4.828 4.740 0.002 0.000 0.188 114 N C 1.536 177.067 175.510 0.036 0.000 1.122 114 N CA 0.326 53.400 53.050 0.041 0.000 0.866 114 N CB -0.272 38.232 38.487 0.028 0.000 0.970 114 N HN 0.749 nan 8.380 nan 0.000 0.462 115 M N -0.204 119.417 119.600 0.034 0.000 2.089 115 M HA -0.239 4.242 4.480 0.002 0.000 0.257 115 M C 0.878 177.181 176.300 0.004 0.000 1.071 115 M CA 1.850 57.159 55.300 0.016 0.000 1.096 115 M CB -0.198 32.419 32.600 0.028 0.000 1.330 115 M HN 0.302 nan 8.290 nan 0.000 0.403 116 N N -1.346 117.394 118.700 0.066 0.000 2.368 116 N HA -0.027 4.714 4.740 0.002 0.000 0.176 116 N C 1.600 177.207 175.510 0.161 0.000 1.021 116 N CA 0.166 53.286 53.050 0.117 0.000 0.888 116 N CB 0.106 38.752 38.487 0.264 0.000 0.995 116 N HN 0.202 nan 8.380 nan 0.000 0.437 117 R N 1.213 121.798 120.500 0.142 0.000 2.105 117 R HA -0.055 4.286 4.340 0.002 0.000 0.239 117 R C 2.050 178.392 176.300 0.070 0.000 1.135 117 R CA 0.654 56.837 56.100 0.138 0.000 0.967 117 R CB -0.979 29.383 30.300 0.103 0.000 0.861 117 R HN 0.347 nan 8.270 nan 0.000 0.442 118 L N 0.229 121.457 121.223 0.008 0.000 2.046 118 L HA -0.180 4.161 4.340 0.002 0.000 0.208 118 L C 2.039 178.830 176.870 -0.131 0.000 1.077 118 L CA 1.664 56.477 54.840 -0.044 0.000 0.747 118 L CB -0.490 41.536 42.059 -0.055 0.000 0.896 118 L HN 0.216 nan 8.230 nan 0.000 0.432 119 T N -1.030 113.370 114.554 -0.257 0.000 2.857 119 T HA -0.072 4.280 4.350 0.002 0.000 0.266 119 T C 0.305 174.529 174.700 -0.793 0.000 1.048 119 T CA 0.951 62.685 62.100 -0.609 0.000 1.139 119 T CB -0.124 68.175 68.868 -0.948 0.000 0.874 119 T HN 0.073 nan 8.240 nan 0.000 0.455 120 F N 1.464 121.371 119.950 -0.071 0.000 2.550 120 F HA 0.374 4.902 4.527 0.002 0.000 0.348 120 F C -2.809 173.099 175.800 0.179 0.000 1.219 120 F CA -2.797 55.182 58.000 -0.034 0.000 1.203 120 F CB 0.819 39.750 39.000 -0.116 0.000 1.436 120 F HN -0.186 nan 8.300 nan 0.000 0.541 121 P HA 0.142 nan 4.420 nan 0.000 0.263 121 P C 0.982 178.483 177.300 0.335 0.000 1.195 121 P CA 1.069 64.311 63.100 0.237 0.000 0.762 121 P CB 0.820 32.602 31.700 0.137 0.000 0.799 122 G N 1.489 110.411 108.800 0.203 0.000 2.176 122 G HA2 -0.248 3.713 3.960 0.002 0.000 0.253 122 G HA3 -0.248 3.713 3.960 0.002 0.000 0.253 122 G C -0.186 174.674 174.900 -0.067 0.000 0.979 122 G CA -0.457 44.668 45.100 0.043 0.000 0.641 122 G HN 0.403 nan 8.290 nan 0.000 0.530 123 F N 1.326 121.340 119.950 0.107 0.000 2.480 123 F HA 0.541 5.069 4.527 0.002 0.000 0.329 123 F C -0.216 175.649 175.800 0.108 0.000 1.091 123 F CA -1.283 56.776 58.000 0.098 0.000 0.972 123 F CB 1.562 40.630 39.000 0.113 0.000 1.150 123 F HN -0.155 nan 8.300 nan 0.000 0.467 124 D N 3.049 123.587 120.400 0.230 0.000 2.339 124 D HA 0.087 4.729 4.640 0.002 0.000 0.241 124 D C -0.699 175.710 176.300 0.182 0.000 1.183 124 D CA 0.061 54.164 54.000 0.173 0.000 0.859 124 D CB 0.386 41.232 40.800 0.077 0.000 1.067 124 D HN 0.213 nan 8.370 nan 0.000 0.484 125 F N 2.148 122.125 119.950 0.045 0.000 2.411 125 F HA 0.448 4.976 4.527 0.002 0.000 0.355 125 F C -0.171 175.624 175.800 -0.010 0.000 1.117 125 F CA -1.062 56.901 58.000 -0.062 0.000 1.139 125 F CB 0.872 39.819 39.000 -0.088 0.000 1.120 125 F HN 0.303 nan 8.300 nan 0.000 0.493 126 A N 8.688 131.119 122.820 -0.648 0.000 2.394 126 A HA 0.554 4.875 4.320 0.002 0.000 0.333 126 A C -2.669 174.571 177.584 -0.574 0.000 1.397 126 A CA -1.443 50.347 52.037 -0.411 0.000 0.884 126 A CB -0.302 18.561 19.000 -0.228 0.000 1.147 126 A HN 0.526 nan 8.150 nan 0.000 0.505 127 P HA 0.517 nan 4.420 nan 0.000 0.284 127 P C -0.432 176.894 177.300 0.043 0.000 1.253 127 P CA -0.071 62.954 63.100 -0.125 0.000 0.800 127 P CB 1.735 33.600 31.700 0.275 0.000 0.961 128 A N 2.552 125.352 122.820 -0.034 0.000 2.324 128 A HA 0.666 4.988 4.320 0.002 0.000 0.330 128 A C 0.316 177.710 177.584 -0.317 0.000 1.165 128 A CA -0.705 51.287 52.037 -0.075 0.000 0.813 128 A CB 0.771 19.718 19.000 -0.088 0.000 1.197 128 A HN 0.660 nan 8.150 nan 0.000 0.484 129 A N 1.902 124.409 122.820 -0.521 0.000 2.507 129 A HA 0.290 4.612 4.320 0.002 0.000 0.235 129 A C 0.565 177.968 177.584 -0.303 0.000 1.070 129 A CA 0.219 51.797 52.037 -0.766 0.000 0.768 129 A CB -0.382 18.390 19.000 -0.380 0.000 1.011 129 A HN 1.026 nan 8.150 nan 0.000 0.502 130 N N 0.297 118.850 118.700 -0.244 0.000 2.452 130 N HA 0.092 4.834 4.740 0.002 0.000 0.266 130 N C 0.343 175.849 175.510 -0.006 0.000 1.209 130 N CA 0.047 53.052 53.050 -0.075 0.000 0.929 130 N CB -0.006 38.445 38.487 -0.060 0.000 1.063 130 N HN 0.565 nan 8.380 nan 0.000 0.472 131 F N 3.656 123.558 119.950 -0.080 0.000 2.186 131 F HA -0.055 4.474 4.527 0.003 0.000 0.299 131 F C 1.505 177.286 175.800 -0.032 0.000 1.090 131 F CA 1.349 59.315 58.000 -0.057 0.000 1.307 131 F CB 0.059 39.028 39.000 -0.051 0.000 1.019 131 F HN 0.567 nan 8.300 nan 0.000 0.489 132 D N 0.602 120.913 120.400 -0.149 0.000 2.117 132 D HA -0.158 4.483 4.640 0.002 0.000 0.198 132 D C 2.530 178.702 176.300 -0.214 0.000 0.982 132 D CA 1.319 55.184 54.000 -0.226 0.000 0.828 132 D CB -0.478 40.288 40.800 -0.056 0.000 0.967 132 D HN 0.329 nan 8.370 nan 0.000 0.464 133 L N 0.503 121.647 121.223 -0.132 0.000 2.046 133 L HA -0.145 4.196 4.340 0.002 0.000 0.208 133 L C 2.599 179.399 176.870 -0.116 0.000 1.077 133 L CA 0.637 55.420 54.840 -0.095 0.000 0.747 133 L CB -0.337 41.689 42.059 -0.054 0.000 0.896 133 L HN 0.075 nan 8.230 nan 0.000 0.432 134 L N 0.256 121.384 121.223 -0.158 0.000 2.027 134 L HA -0.256 4.085 4.340 0.002 0.000 0.206 134 L C 2.776 179.552 176.870 -0.156 0.000 1.074 134 L CA 1.616 56.384 54.840 -0.120 0.000 0.745 134 L CB -0.269 41.745 42.059 -0.076 0.000 0.898 134 L HN 0.182 nan 8.230 nan 0.000 0.433 135 K N 0.081 120.238 120.400 -0.405 0.000 2.032 135 K HA -0.273 4.048 4.320 0.002 0.000 0.209 135 K C 2.143 178.684 176.600 -0.100 0.000 1.048 135 K CA 1.946 58.032 56.287 -0.336 0.000 0.927 135 K CB -0.118 31.973 32.500 -0.682 0.000 0.712 135 K HN 0.258 nan 8.250 nan 0.000 0.441 136 K N 0.077 120.402 120.400 -0.125 0.000 2.020 136 K HA -0.184 4.138 4.320 0.002 0.000 0.212 136 K C 2.224 178.810 176.600 -0.024 0.000 1.050 136 K CA 1.680 57.932 56.287 -0.058 0.000 0.929 136 K CB -0.305 32.159 32.500 -0.060 0.000 0.714 136 K HN 0.313 nan 8.250 nan 0.000 0.443 137 A N 0.583 123.391 122.820 -0.020 0.000 1.877 137 A HA -0.224 4.097 4.320 0.002 0.000 0.216 137 A C 2.088 179.681 177.584 0.015 0.000 1.186 137 A CA 1.575 53.607 52.037 -0.008 0.000 0.620 137 A CB -0.881 18.117 19.000 -0.003 0.000 0.822 137 A HN 0.471 nan 8.150 nan 0.000 0.443 138 Y N 1.310 121.575 120.300 -0.058 0.000 2.097 138 Y HA -0.272 4.281 4.550 0.004 0.000 0.282 138 Y C 1.969 177.853 175.900 -0.028 0.000 1.152 138 Y CA 2.255 60.334 58.100 -0.036 0.000 1.136 138 Y CB -0.334 38.106 38.460 -0.034 0.000 0.975 138 Y HN 0.363 nan 8.280 nan 0.000 0.498 139 D N 0.231 120.595 120.400 -0.059 0.000 2.104 139 D HA -0.208 4.433 4.640 0.002 0.000 0.194 139 D C 2.309 178.521 176.300 -0.147 0.000 0.994 139 D CA 1.678 55.600 54.000 -0.129 0.000 0.830 139 D CB -0.759 40.042 40.800 0.001 0.000 0.959 139 D HN 0.504 nan 8.370 nan 0.000 0.452 140 A N 0.707 123.472 122.820 -0.092 0.000 1.902 140 A HA -0.023 4.298 4.320 0.002 0.000 0.217 140 A C 2.387 179.913 177.584 -0.096 0.000 1.181 140 A CA 2.154 54.148 52.037 -0.072 0.000 0.623 140 A CB -1.065 17.910 19.000 -0.042 0.000 0.818 140 A HN 0.314 nan 8.150 nan 0.000 0.443 141 G N -0.802 107.922 108.800 -0.127 0.000 2.402 141 G HA2 -0.179 3.783 3.960 0.002 0.000 0.216 141 G HA3 -0.179 3.783 3.960 0.002 0.000 0.216 141 G C 1.794 176.598 174.900 -0.160 0.000 1.162 141 G CA 2.043 47.065 45.100 -0.130 0.000 0.777 141 G HN 0.695 nan 8.290 nan 0.000 0.539 142 T N -0.568 113.822 114.554 -0.273 0.000 2.821 142 T HA -0.065 4.286 4.350 0.002 0.000 0.267 142 T C 2.070 176.688 174.700 -0.136 0.000 1.046 142 T CA 1.766 63.718 62.100 -0.247 0.000 1.139 142 T CB -0.205 68.421 68.868 -0.404 0.000 0.871 142 T HN 0.148 nan 8.240 nan 0.000 0.454 143 E N 1.205 121.332 120.200 -0.122 0.000 2.110 143 E HA -0.017 4.334 4.350 0.002 0.000 0.193 143 E C 2.066 178.639 176.600 -0.045 0.000 0.988 143 E CA 0.848 57.208 56.400 -0.067 0.000 0.804 143 E CB -0.148 29.521 29.700 -0.052 0.000 0.745 143 E HN 0.518 nan 8.360 nan 0.000 0.458 144 K N -0.361 120.009 120.400 -0.050 0.000 2.487 144 K HA 0.072 4.393 4.320 0.002 0.000 0.192 144 K C 0.839 177.419 176.600 -0.035 0.000 1.027 144 K CA 0.606 56.873 56.287 -0.033 0.000 1.054 144 K CB 0.314 32.796 32.500 -0.031 0.000 0.824 144 K HN 0.235 nan 8.250 nan 0.000 0.510 145 G N 1.882 110.661 108.800 -0.035 0.000 2.160 145 G HA2 -0.266 3.696 3.960 0.002 0.000 0.251 145 G HA3 -0.266 3.696 3.960 0.002 0.000 0.251 145 G C 0.108 174.990 174.900 -0.029 0.000 1.008 145 G CA 0.037 45.131 45.100 -0.010 0.000 0.724 145 G HN 0.234 nan 8.290 nan 0.000 0.514 146 L N -0.382 120.803 121.223 -0.064 0.000 2.452 146 L HA 0.332 4.674 4.340 0.002 0.000 0.267 146 L C 1.033 177.911 176.870 0.012 0.000 1.188 146 L CA -0.681 54.091 54.840 -0.113 0.000 0.821 146 L CB 0.454 42.452 42.059 -0.102 0.000 1.102 146 L HN 0.274 nan 8.230 nan 0.000 0.470 147 H N 1.127 120.191 119.070 -0.011 0.000 2.923 147 H HA 0.188 4.747 4.556 0.005 0.000 0.251 147 H C -0.235 175.101 175.328 0.014 0.000 1.741 147 H CA -0.642 55.409 56.048 0.005 0.000 1.387 147 H CB 0.596 30.368 29.762 0.017 0.000 1.740 147 H HN 0.231 nan 8.280 nan 0.000 0.544 148 V N 3.896 123.882 119.914 0.120 0.000 2.546 148 V HA 0.257 4.378 4.120 0.002 0.000 0.284 148 V C -0.097 176.088 176.094 0.152 0.000 1.050 148 V CA -0.295 62.066 62.300 0.102 0.000 0.981 148 V CB 0.668 32.520 31.823 0.048 0.000 0.990 148 V HN 0.746 nan 8.190 nan 0.000 0.474 149 R N 4.504 125.087 120.500 0.138 0.000 2.686 149 R HA 0.721 5.062 4.340 0.002 0.000 0.286 149 R C -1.716 174.654 176.300 0.117 0.000 0.969 149 R CA -0.811 55.364 56.100 0.125 0.000 0.898 149 R CB 2.363 32.717 30.300 0.090 0.000 1.183 149 R HN 0.483 nan 8.270 nan 0.000 0.456 150 V N 1.672 121.640 119.914 0.090 0.000 2.409 150 V HA 0.840 4.961 4.120 0.002 0.000 0.291 150 V C 0.310 176.429 176.094 0.042 0.000 1.020 150 V CA -0.368 61.967 62.300 0.057 0.000 0.848 150 V CB 1.388 33.204 31.823 -0.011 0.000 0.990 150 V HN 1.068 nan 8.190 nan 0.000 0.430 151 G N 4.054 112.885 108.800 0.052 0.000 2.341 151 G HA2 0.268 4.230 3.960 0.002 0.000 0.299 151 G HA3 0.268 4.230 3.960 0.002 0.000 0.299 151 G C -1.381 173.551 174.900 0.054 0.000 1.274 151 G CA -0.692 44.436 45.100 0.047 0.000 0.853 151 G HN 0.795 nan 8.290 nan 0.000 0.493 152 N N -1.497 117.231 118.700 0.046 0.000 2.493 152 N HA 0.649 5.391 4.740 0.002 0.000 0.275 152 N C -0.051 175.477 175.510 0.029 0.000 1.186 152 N CA -0.513 52.562 53.050 0.042 0.000 0.978 152 N CB 2.412 40.922 38.487 0.037 0.000 1.184 152 N HN 0.883 nan 8.380 nan 0.000 0.487 153 V N -1.811 118.111 119.914 0.012 0.000 3.126 153 V HA 0.554 4.675 4.120 0.002 0.000 0.314 153 V C -0.597 175.490 176.094 -0.012 0.000 1.138 153 V CA -1.183 61.114 62.300 -0.005 0.000 1.034 153 V CB 1.884 33.693 31.823 -0.024 0.000 1.075 153 V HN 0.676 nan 8.190 nan 0.000 0.442 154 L N 1.774 122.987 121.223 -0.017 0.000 2.272 154 L HA 0.577 4.919 4.340 0.002 0.000 0.289 154 L C -0.248 176.607 176.870 -0.026 0.000 1.032 154 L CA 0.034 54.865 54.840 -0.016 0.000 0.810 154 L CB 1.649 43.700 42.059 -0.014 0.000 1.205 154 L HN 0.991 nan 8.230 nan 0.000 0.422 155 T N 4.740 119.281 114.554 -0.022 0.000 2.727 155 T HA 0.503 4.854 4.350 0.002 0.000 0.298 155 T C 0.210 174.909 174.700 -0.002 0.000 0.942 155 T CA -0.337 61.752 62.100 -0.018 0.000 0.997 155 T CB 1.036 69.890 68.868 -0.023 0.000 0.917 155 T HN 0.689 nan 8.240 nan 0.000 0.487 156 A N 2.610 125.429 122.820 -0.001 0.000 2.306 156 A HA 0.538 4.859 4.320 0.002 0.000 0.314 156 A C 0.791 178.389 177.584 0.024 0.000 1.164 156 A CA -0.681 51.359 52.037 0.006 0.000 0.822 156 A CB 0.579 19.572 19.000 -0.013 0.000 1.130 156 A HN 0.674 nan 8.150 nan 0.000 0.496 157 D N 0.169 120.586 120.400 0.029 0.000 2.289 157 D HA 0.063 4.705 4.640 0.002 0.000 0.207 157 D C 0.545 176.878 176.300 0.055 0.000 0.966 157 D CA 1.315 55.338 54.000 0.039 0.000 0.868 157 D CB 0.243 41.065 40.800 0.037 0.000 0.943 157 D HN 0.387 nan 8.370 nan 0.000 0.514 158 V N -0.353 119.592 119.914 0.051 0.000 2.409 158 V HA 0.325 4.447 4.120 0.002 0.000 0.291 158 V C 0.730 176.855 176.094 0.052 0.000 1.020 158 V CA -0.938 61.406 62.300 0.073 0.000 0.848 158 V CB 1.310 33.172 31.823 0.066 0.000 0.990 158 V HN -0.150 nan 8.190 nan 0.000 0.430 159 F N 3.823 123.708 119.950 -0.108 0.000 2.149 159 F HA 0.232 4.760 4.527 0.001 0.000 0.294 159 F C 0.872 176.438 175.800 -0.389 0.000 1.095 159 F CA 0.873 58.701 58.000 -0.288 0.000 1.276 159 F CB 0.201 38.954 39.000 -0.411 0.000 1.023 159 F HN 0.496 nan 8.300 nan 0.000 0.480 160 Y N 1.947 122.336 120.300 0.149 0.000 2.802 160 Y HA 0.305 4.856 4.550 0.002 0.000 0.330 160 Y C 0.358 176.264 175.900 0.010 0.000 1.193 160 Y CA -0.610 57.519 58.100 0.050 0.000 1.427 160 Y CB -0.112 38.418 38.460 0.117 0.000 1.357 160 Y HN -0.202 nan 8.280 nan 0.000 0.501 161 R N 1.659 122.187 120.500 0.047 0.000 2.390 161 R HA 0.085 4.426 4.340 0.002 0.000 0.291 161 R C 0.819 177.152 176.300 0.055 0.000 1.070 161 R CA -0.258 55.865 56.100 0.038 0.000 1.014 161 R CB 0.843 31.136 30.300 -0.012 0.000 1.007 161 R HN 0.575 nan 8.270 nan 0.000 0.466 162 E N 0.900 121.133 120.200 0.056 0.000 2.028 162 E HA -0.071 4.280 4.350 0.002 0.000 0.190 162 E C 0.176 176.803 176.600 0.045 0.000 0.984 162 E CA 1.030 57.460 56.400 0.051 0.000 0.800 162 E CB 0.018 29.744 29.700 0.043 0.000 0.758 162 E HN 0.404 nan 8.360 nan 0.000 0.448 163 S N -0.043 115.683 115.700 0.043 0.000 2.475 163 S HA 0.285 4.757 4.470 0.002 0.000 0.298 163 S C 0.465 175.101 174.600 0.060 0.000 1.119 163 S CA -0.543 57.686 58.200 0.049 0.000 1.085 163 S CB 0.522 63.746 63.200 0.040 0.000 1.028 163 S HN -0.058 nan 8.310 nan 0.000 0.489 164 M N 3.122 122.780 119.600 0.096 0.000 2.419 164 M HA 0.225 4.706 4.480 0.002 0.000 0.252 164 M C 0.262 176.669 176.300 0.178 0.000 1.143 164 M CA 0.014 55.410 55.300 0.159 0.000 0.985 164 M CB -0.731 32.023 32.600 0.257 0.000 1.489 164 M HN 0.551 nan 8.290 nan 0.000 0.484 165 D N 0.530 120.985 120.400 0.092 0.000 2.144 165 D HA -0.063 4.578 4.640 0.002 0.000 0.200 165 D C 1.914 178.235 176.300 0.035 0.000 0.978 165 D CA 1.129 55.157 54.000 0.047 0.000 0.833 165 D CB 0.239 41.054 40.800 0.025 0.000 0.961 165 D HN 0.191 nan 8.370 nan 0.000 0.470 166 M N 0.451 120.074 119.600 0.038 0.000 2.200 166 M HA -0.051 4.430 4.480 0.002 0.000 0.265 166 M C 2.407 178.730 176.300 0.039 0.000 1.066 166 M CA 0.623 55.934 55.300 0.018 0.000 1.127 166 M CB -0.796 31.807 32.600 0.004 0.000 1.379 166 M HN 0.030 nan 8.290 nan 0.000 0.420 167 V N -1.259 118.707 119.914 0.087 0.000 2.515 167 V HA -0.163 3.958 4.120 0.002 0.000 0.250 167 V C 2.299 178.522 176.094 0.215 0.000 1.058 167 V CA 1.552 63.928 62.300 0.127 0.000 1.064 167 V CB -0.667 31.223 31.823 0.111 0.000 0.675 167 V HN 0.304 nan 8.190 nan 0.000 0.461 168 K N 0.770 121.294 120.400 0.207 0.000 2.057 168 K HA -0.190 4.131 4.320 0.002 0.000 0.206 168 K C 2.319 178.902 176.600 -0.028 0.000 1.050 168 K CA 2.073 58.332 56.287 -0.047 0.000 0.935 168 K CB -0.294 32.024 32.500 -0.303 0.000 0.715 168 K HN 0.609 nan 8.250 nan 0.000 0.439 169 K N 0.325 120.732 120.400 0.011 0.000 2.097 169 K HA -0.109 4.212 4.320 0.002 0.000 0.205 169 K C 2.129 178.784 176.600 0.091 0.000 1.050 169 K CA 0.534 56.849 56.287 0.047 0.000 0.938 169 K CB 0.024 32.526 32.500 0.003 0.000 0.718 169 K HN -0.043 nan 8.250 nan 0.000 0.442 170 L N 0.886 122.131 121.223 0.037 0.000 2.012 170 L HA -0.116 4.226 4.340 0.002 0.000 0.210 170 L C 2.431 179.374 176.870 0.121 0.000 1.073 170 L CA 2.182 57.047 54.840 0.042 0.000 0.748 170 L CB -1.501 40.572 42.059 0.023 0.000 0.891 170 L HN 0.357 nan 8.230 nan 0.000 0.431 171 G N -0.961 107.911 108.800 0.120 0.000 2.440 171 G HA2 -0.296 3.665 3.960 0.002 0.000 0.218 171 G HA3 -0.296 3.665 3.960 0.002 0.000 0.218 171 G C 1.265 176.232 174.900 0.113 0.000 1.154 171 G CA 0.899 46.072 45.100 0.123 0.000 0.767 171 G HN 0.374 nan 8.290 nan 0.000 0.552 172 D N -0.119 120.349 120.400 0.113 0.000 2.182 172 D HA -0.101 4.541 4.640 0.002 0.000 0.201 172 D C 1.477 177.838 176.300 0.102 0.000 0.986 172 D CA 0.779 54.837 54.000 0.096 0.000 0.847 172 D CB -0.293 40.574 40.800 0.112 0.000 0.942 172 D HN 0.439 nan 8.370 nan 0.000 0.467 173 Y N -0.208 120.092 120.300 0.001 0.000 2.465 173 Y HA 0.292 4.843 4.550 0.002 0.000 0.311 173 Y C 1.834 177.739 175.900 0.007 0.000 1.204 173 Y CA 0.338 58.439 58.100 0.002 0.000 1.272 173 Y CB 0.233 38.694 38.460 0.002 0.000 1.083 173 Y HN 0.068 nan 8.280 nan 0.000 0.508 174 G N -0.232 108.640 108.800 0.120 0.000 2.175 174 G HA2 -0.280 3.681 3.960 0.002 0.000 0.244 174 G HA3 -0.280 3.681 3.960 0.002 0.000 0.244 174 G C 0.181 175.127 174.900 0.078 0.000 0.982 174 G CA 0.118 45.264 45.100 0.077 0.000 0.641 174 G HN 0.429 nan 8.290 nan 0.000 0.527 175 V N 0.974 120.942 119.914 0.091 0.000 2.637 175 V HA 0.631 4.752 4.120 0.002 0.000 0.296 175 V C 1.543 177.670 176.094 0.054 0.000 1.046 175 V CA 0.423 62.761 62.300 0.064 0.000 1.066 175 V CB 1.097 32.951 31.823 0.051 0.000 0.968 175 V HN 0.279 nan 8.190 nan 0.000 0.483 176 L N 5.045 126.289 121.223 0.036 0.000 2.221 176 L HA 0.571 4.913 4.340 0.002 0.000 0.202 176 L C 1.085 177.953 176.870 -0.004 0.000 1.074 176 L CA 1.081 55.938 54.840 0.028 0.000 0.795 176 L CB -0.195 41.883 42.059 0.032 0.000 0.960 176 L HN 0.922 nan 8.230 nan 0.000 0.458 177 A N -1.009 121.802 122.820 -0.016 0.000 2.581 177 A HA 0.606 4.927 4.320 0.002 0.000 0.290 177 A C -1.740 175.814 177.584 -0.050 0.000 1.119 177 A CA -0.350 51.656 52.037 -0.053 0.000 0.670 177 A CB 1.669 20.640 19.000 -0.048 0.000 1.280 177 A HN -0.226 nan 8.150 nan 0.000 0.425 178 V N 0.773 120.640 119.914 -0.078 0.000 2.555 178 V HA 0.803 4.925 4.120 0.002 0.000 0.302 178 V C -0.577 175.484 176.094 -0.055 0.000 1.038 178 V CA 0.146 62.403 62.300 -0.073 0.000 0.887 178 V CB 1.471 33.228 31.823 -0.110 0.000 0.991 178 V HN 1.336 nan 8.190 nan 0.000 0.434 179 E N 5.451 125.631 120.200 -0.034 0.000 2.391 179 E HA 0.549 4.900 4.350 0.002 0.000 0.256 179 E C -0.591 176.009 176.600 0.000 0.000 0.975 179 E CA -0.691 55.705 56.400 -0.008 0.000 0.881 179 E CB 1.414 31.107 29.700 -0.011 0.000 1.728 179 E HN 0.400 nan 8.360 nan 0.000 0.446 180 M N -0.594 119.013 119.600 0.011 0.000 2.327 180 M HA 0.336 4.818 4.480 0.002 0.000 0.365 180 M C -0.232 176.073 176.300 0.008 0.000 0.992 180 M CA 0.218 55.529 55.300 0.019 0.000 0.985 180 M CB 0.705 33.332 32.600 0.045 0.000 1.673 180 M HN 0.519 nan 8.290 nan 0.000 0.586 181 E N -0.672 119.521 120.200 -0.012 0.000 2.505 181 E HA 0.026 4.378 4.350 0.002 0.000 0.212 181 E C 1.805 178.376 176.600 -0.050 0.000 0.825 181 E CA 0.805 57.199 56.400 -0.011 0.000 1.333 181 E CB 0.384 30.088 29.700 0.006 0.000 1.319 181 E HN 0.278 nan 8.360 nan 0.000 0.658 182 T N -1.182 113.294 114.554 -0.129 0.000 2.995 182 T HA -0.116 4.235 4.350 0.002 0.000 0.269 182 T C 1.981 176.492 174.700 -0.315 0.000 1.091 182 T CA 1.804 63.717 62.100 -0.310 0.000 1.128 182 T CB -0.301 68.232 68.868 -0.558 0.000 0.891 182 T HN 0.084 nan 8.240 nan 0.000 0.492 183 T N 0.534 115.008 114.554 -0.135 0.000 2.867 183 T HA 0.125 4.477 4.350 0.002 0.000 0.268 183 T C 2.143 176.894 174.700 0.085 0.000 1.057 183 T CA 1.437 63.536 62.100 -0.003 0.000 1.136 183 T CB -0.850 68.047 68.868 0.048 0.000 0.874 183 T HN 0.598 nan 8.240 nan 0.000 0.466 184 A N 1.142 123.995 122.820 0.056 0.000 1.873 184 A HA 0.050 4.371 4.320 0.002 0.000 0.215 184 A C 2.208 179.867 177.584 0.124 0.000 1.186 184 A CA 1.619 53.707 52.037 0.084 0.000 0.616 184 A CB -0.912 18.125 19.000 0.062 0.000 0.823 184 A HN 0.525 nan 8.150 nan 0.000 0.442 185 L N -1.615 119.678 121.223 0.116 0.000 2.017 185 L HA -0.135 4.207 4.340 0.002 0.000 0.208 185 L C 2.281 179.352 176.870 0.335 0.000 1.073 185 L CA 1.958 56.913 54.840 0.193 0.000 0.745 185 L CB -0.776 41.382 42.059 0.166 0.000 0.894 185 L HN 0.435 nan 8.230 nan 0.000 0.432 186 Y N -0.095 120.263 120.300 0.097 0.000 2.263 186 Y HA -0.106 4.445 4.550 0.002 0.000 0.292 186 Y C 2.692 178.676 175.900 0.139 0.000 1.130 186 Y CA 1.324 59.486 58.100 0.103 0.000 1.179 186 Y CB -1.527 36.985 38.460 0.087 0.000 0.998 186 Y HN 0.221 nan 8.280 nan 0.000 0.532 187 T N 0.640 115.400 114.554 0.343 0.000 2.737 187 T HA -0.140 4.212 4.350 0.002 0.000 0.265 187 T C 2.225 177.008 174.700 0.138 0.000 1.038 187 T CA 1.364 63.643 62.100 0.299 0.000 1.144 187 T CB -0.598 68.420 68.868 0.249 0.000 0.866 187 T HN 0.183 nan 8.240 nan 0.000 0.434 188 L N 0.697 121.988 121.223 0.114 0.000 2.093 188 L HA 0.007 4.348 4.340 0.002 0.000 0.208 188 L C 3.049 179.975 176.870 0.094 0.000 1.085 188 L CA 0.965 55.833 54.840 0.048 0.000 0.755 188 L CB -0.680 41.464 42.059 0.141 0.000 0.904 188 L HN 0.227 nan 8.230 nan 0.000 0.435 189 A N 0.307 123.224 122.820 0.162 0.000 1.883 189 A HA -0.208 4.113 4.320 0.002 0.000 0.217 189 A C 2.537 180.187 177.584 0.111 0.000 1.186 189 A CA 1.945 54.077 52.037 0.159 0.000 0.624 189 A CB -0.748 18.335 19.000 0.139 0.000 0.822 189 A HN 0.394 nan 8.150 nan 0.000 0.444 190 A N -0.450 122.426 122.820 0.093 0.000 1.898 190 A HA -0.140 4.181 4.320 0.002 0.000 0.216 190 A C 2.132 179.736 177.584 0.033 0.000 1.181 190 A CA 1.914 53.997 52.037 0.077 0.000 0.620 190 A CB -0.493 18.583 19.000 0.127 0.000 0.819 190 A HN 0.546 nan 8.150 nan 0.000 0.442 191 K N -1.531 118.838 120.400 -0.050 0.000 2.074 191 K HA -0.214 4.108 4.320 0.002 0.000 0.209 191 K C 1.135 177.579 176.600 -0.259 0.000 1.048 191 K CA 1.966 58.112 56.287 -0.234 0.000 0.926 191 K CB -0.293 31.915 32.500 -0.486 0.000 0.713 191 K HN 0.543 nan 8.250 nan 0.000 0.444 192 Y N -0.430 119.903 120.300 0.055 0.000 2.466 192 Y HA 0.234 4.785 4.550 0.002 0.000 0.272 192 Y C 1.153 177.077 175.900 0.040 0.000 1.169 192 Y CA 0.211 58.336 58.100 0.042 0.000 1.285 192 Y CB 0.557 39.043 38.460 0.044 0.000 1.078 192 Y HN 0.345 nan 8.280 nan 0.000 0.523 193 G N 0.685 109.572 108.800 0.145 0.000 2.198 193 G HA2 -0.196 3.766 3.960 0.002 0.000 0.257 193 G HA3 -0.196 3.766 3.960 0.002 0.000 0.257 193 G C 0.069 175.025 174.900 0.095 0.000 1.042 193 G CA 0.353 45.514 45.100 0.101 0.000 0.791 193 G HN 0.450 nan 8.290 nan 0.000 0.502 194 V N -3.755 116.224 119.914 0.109 0.000 3.182 194 V HA 0.855 4.977 4.120 0.002 0.000 0.311 194 V C 0.014 176.147 176.094 0.064 0.000 1.221 194 V CA -1.497 60.856 62.300 0.089 0.000 1.060 194 V CB 1.734 33.623 31.823 0.109 0.000 1.164 194 V HN 0.240 nan 8.190 nan 0.000 0.466 195 N N 0.583 119.314 118.700 0.051 0.000 2.392 195 N HA 0.783 5.524 4.740 0.002 0.000 0.283 195 N C -0.706 174.817 175.510 0.022 0.000 1.003 195 N CA -0.198 52.864 53.050 0.020 0.000 0.892 195 N CB 1.874 40.369 38.487 0.015 0.000 1.193 195 N HN 1.170 nan 8.380 nan 0.000 0.487 196 A N 1.912 124.718 122.820 -0.023 0.000 2.454 196 A HA 0.845 5.166 4.320 0.002 0.000 0.302 196 A C -1.505 176.048 177.584 -0.053 0.000 1.079 196 A CA -0.489 51.558 52.037 0.017 0.000 0.731 196 A CB 1.299 20.372 19.000 0.122 0.000 1.299 196 A HN 0.557 nan 8.150 nan 0.000 0.413 197 L N 0.386 121.686 121.223 0.128 0.000 2.518 197 L HA 0.751 5.093 4.340 0.002 0.000 0.257 197 L C -0.841 176.212 176.870 0.305 0.000 0.980 197 L CA 0.176 55.136 54.840 0.201 0.000 0.837 197 L CB 2.462 44.559 42.059 0.064 0.000 1.410 197 L HN 0.594 nan 8.230 nan 0.000 0.410 198 S N 1.612 117.506 115.700 0.323 0.000 2.519 198 S HA 0.814 5.285 4.470 0.002 0.000 0.309 198 S C -1.256 173.391 174.600 0.079 0.000 1.100 198 S CA -0.505 57.776 58.200 0.135 0.000 1.059 198 S CB 1.741 64.947 63.200 0.011 0.000 1.008 198 S HN 0.384 nan 8.310 nan 0.000 0.478 199 V N 5.124 125.047 119.914 0.015 0.000 2.487 199 V HA 0.572 4.693 4.120 0.002 0.000 0.298 199 V C -0.833 175.215 176.094 -0.076 0.000 1.028 199 V CA -0.523 61.759 62.300 -0.030 0.000 0.860 199 V CB 1.342 33.126 31.823 -0.064 0.000 0.991 199 V HN 0.739 nan 8.190 nan 0.000 0.427 200 L N 3.750 124.935 121.223 -0.063 0.000 2.410 200 L HA 0.589 4.930 4.340 0.002 0.000 0.270 200 L C -0.097 176.741 176.870 -0.053 0.000 0.983 200 L CA -0.420 54.391 54.840 -0.049 0.000 0.822 200 L CB 2.594 44.649 42.059 -0.006 0.000 1.285 200 L HN 0.491 nan 8.230 nan 0.000 0.409 201 T N 1.850 116.379 114.554 -0.041 0.000 2.806 201 T HA 0.313 4.664 4.350 0.002 0.000 0.290 201 T C 0.121 174.856 174.700 0.058 0.000 0.966 201 T CA -0.427 61.677 62.100 0.006 0.000 1.060 201 T CB 1.631 70.524 68.868 0.043 0.000 0.927 201 T HN 0.193 nan 8.240 nan 0.000 0.485 202 V N 4.399 124.340 119.914 0.045 0.000 2.446 202 V HA 0.064 4.186 4.120 0.002 0.000 0.276 202 V C 1.505 177.633 176.094 0.057 0.000 1.030 202 V CA 0.274 62.599 62.300 0.041 0.000 1.033 202 V CB 0.508 32.355 31.823 0.040 0.000 0.993 202 V HN 1.155 nan 8.190 nan 0.000 0.477 203 S N 2.882 118.613 115.700 0.051 0.000 2.470 203 S HA 0.118 4.589 4.470 0.002 0.000 0.222 203 S C 0.291 174.915 174.600 0.040 0.000 1.024 203 S CA 0.276 58.508 58.200 0.053 0.000 0.931 203 S CB 0.004 63.237 63.200 0.055 0.000 0.791 203 S HN 0.912 nan 8.310 nan 0.000 0.513 204 D N -1.216 119.197 120.400 0.021 0.000 2.615 204 D HA 0.347 4.989 4.640 0.002 0.000 0.267 204 D C -1.308 174.997 176.300 0.007 0.000 1.236 204 D CA -0.746 53.269 54.000 0.024 0.000 0.839 204 D CB 0.465 41.267 40.800 0.002 0.000 1.380 204 D HN 0.079 nan 8.370 nan 0.000 0.433 205 H N 1.020 120.064 119.070 -0.044 0.000 2.511 205 H HA 0.281 4.837 4.556 0.001 0.000 0.328 205 H C 0.513 175.757 175.328 -0.140 0.000 1.044 205 H CA -0.666 55.347 56.048 -0.059 0.000 1.212 205 H CB 1.272 31.033 29.762 -0.001 0.000 1.428 205 H HN 0.394 nan 8.280 nan 0.000 0.483 206 I N 4.354 124.735 120.570 -0.315 0.000 2.286 206 I HA -0.241 3.931 4.170 0.002 0.000 0.248 206 I C 1.330 177.178 176.117 -0.450 0.000 1.115 206 I CA 1.069 62.060 61.300 -0.515 0.000 1.392 206 I CB -0.701 36.752 38.000 -0.912 0.000 1.065 206 I HN 0.446 nan 8.210 nan 0.000 0.418 207 F N 0.427 120.576 119.950 0.332 0.000 2.500 207 F HA -0.010 4.519 4.527 0.003 0.000 0.285 207 F C 2.670 178.528 175.800 0.096 0.000 1.088 207 F CA 1.085 59.204 58.000 0.198 0.000 1.432 207 F CB -1.288 37.826 39.000 0.190 0.000 1.131 207 F HN 0.018 nan 8.300 nan 0.000 0.582 208 T N -2.852 111.791 114.554 0.148 0.000 2.985 208 T HA 0.233 4.584 4.350 0.002 0.000 0.266 208 T C 1.999 176.713 174.700 0.022 0.000 1.076 208 T CA 0.981 63.053 62.100 -0.046 0.000 1.135 208 T CB -0.499 68.199 68.868 -0.283 0.000 0.890 208 T HN 0.491 nan 8.240 nan 0.000 0.480 209 G N 1.163 110.005 108.800 0.070 0.000 2.179 209 G HA2 -0.230 3.731 3.960 0.002 0.000 0.260 209 G HA3 -0.230 3.731 3.960 0.002 0.000 0.260 209 G C -0.111 174.814 174.900 0.043 0.000 0.977 209 G CA 0.079 45.206 45.100 0.046 0.000 0.641 209 G HN 0.609 nan 8.290 nan 0.000 0.533 210 E N 1.134 121.364 120.200 0.050 0.000 2.452 210 E HA 0.333 4.684 4.350 0.002 0.000 0.261 210 E C 0.593 177.228 176.600 0.059 0.000 0.987 210 E CA 0.615 57.044 56.400 0.049 0.000 0.926 210 E CB 0.813 30.542 29.700 0.048 0.000 0.934 210 E HN 0.701 nan 8.360 nan 0.000 0.452 211 E N 0.338 120.564 120.200 0.043 0.000 2.378 211 E HA 0.510 4.861 4.350 0.002 0.000 0.265 211 E C -0.845 175.778 176.600 0.037 0.000 0.932 211 E CA -0.662 55.761 56.400 0.038 0.000 0.795 211 E CB 2.197 31.915 29.700 0.030 0.000 1.296 211 E HN 0.212 nan 8.360 nan 0.000 0.438 212 T N 0.268 114.842 114.554 0.034 0.000 2.933 212 T HA 0.285 4.636 4.350 0.002 0.000 0.305 212 T C -0.806 173.906 174.700 0.020 0.000 1.092 212 T CA -0.451 61.667 62.100 0.031 0.000 1.008 212 T CB 1.703 70.596 68.868 0.042 0.000 1.102 212 T HN 0.329 nan 8.240 nan 0.000 0.469 213 T N 1.749 116.310 114.554 0.013 0.000 2.868 213 T HA 0.204 4.555 4.350 0.002 0.000 0.292 213 T C 1.727 176.420 174.700 -0.011 0.000 1.028 213 T CA 0.251 62.350 62.100 -0.001 0.000 1.059 213 T CB 0.976 69.842 68.868 -0.002 0.000 0.991 213 T HN 0.746 nan 8.240 nan 0.000 0.531 214 S N 1.316 116.995 115.700 -0.036 0.000 2.406 214 S HA -0.086 4.385 4.470 0.002 0.000 0.228 214 S C 1.692 176.253 174.600 -0.065 0.000 1.020 214 S CA 0.981 59.140 58.200 -0.068 0.000 0.965 214 S CB -0.313 62.819 63.200 -0.114 0.000 0.798 214 S HN 0.710 nan 8.310 nan 0.000 0.488 215 E N 1.153 121.324 120.200 -0.049 0.000 2.049 215 E HA -0.203 4.148 4.350 0.002 0.000 0.198 215 E C 2.104 178.699 176.600 -0.008 0.000 1.007 215 E CA 1.708 58.089 56.400 -0.033 0.000 0.809 215 E CB -0.275 29.410 29.700 -0.024 0.000 0.749 215 E HN 0.751 nan 8.360 nan 0.000 0.450 216 E N -0.190 120.010 120.200 0.001 0.000 2.204 216 E HA -0.167 4.185 4.350 0.002 0.000 0.195 216 E C 2.041 178.659 176.600 0.029 0.000 0.990 216 E CA 0.653 57.062 56.400 0.016 0.000 0.821 216 E CB -0.001 29.710 29.700 0.019 0.000 0.750 216 E HN 0.142 nan 8.360 nan 0.000 0.477 217 R N 0.063 120.583 120.500 0.034 0.000 2.276 217 R HA -0.022 4.319 4.340 0.002 0.000 0.196 217 R C 2.040 178.404 176.300 0.108 0.000 0.961 217 R CA 0.318 56.463 56.100 0.075 0.000 1.024 217 R CB 0.075 30.431 30.300 0.093 0.000 0.940 217 R HN 0.021 nan 8.270 nan 0.000 0.480 218 Q N 0.657 120.494 119.800 0.062 0.000 2.079 218 Q HA -0.121 4.220 4.340 0.002 0.000 0.200 218 Q C 1.997 178.080 176.000 0.138 0.000 0.974 218 Q CA 2.373 58.226 55.803 0.083 0.000 0.840 218 Q CB -0.294 28.451 28.738 0.012 0.000 0.898 218 Q HN 0.386 nan 8.270 nan 0.000 0.430 219 T N -3.421 111.188 114.554 0.092 0.000 2.788 219 T HA -0.122 4.230 4.350 0.002 0.000 0.268 219 T C 1.827 176.576 174.700 0.082 0.000 1.044 219 T CA 1.722 63.873 62.100 0.085 0.000 1.139 219 T CB -0.691 68.204 68.868 0.045 0.000 0.867 219 T HN 0.194 nan 8.240 nan 0.000 0.454 220 T N 0.868 115.462 114.554 0.066 0.000 2.770 220 T HA 0.145 4.496 4.350 0.002 0.000 0.263 220 T C 1.372 176.093 174.700 0.036 0.000 1.039 220 T CA 0.850 62.960 62.100 0.017 0.000 1.142 220 T CB -0.599 68.263 68.868 -0.011 0.000 0.868 220 T HN 0.360 nan 8.240 nan 0.000 0.435 221 F N 2.492 122.449 119.950 0.012 0.000 2.134 221 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 221 F C 2.246 178.083 175.800 0.061 0.000 1.097 221 F CA 0.985 58.999 58.000 0.023 0.000 1.264 221 F CB -0.212 38.800 39.000 0.021 0.000 1.001 221 F HN 0.057 nan 8.300 nan 0.000 0.479 222 N N 0.327 119.232 118.700 0.343 0.000 2.149 222 N HA -0.170 4.572 4.740 0.002 0.000 0.188 222 N C 1.778 177.416 175.510 0.214 0.000 1.019 222 N CA 1.351 54.635 53.050 0.391 0.000 0.857 222 N CB -0.408 38.316 38.487 0.395 0.000 0.997 222 N HN 0.335 nan 8.380 nan 0.000 0.426 223 E N 0.531 120.791 120.200 0.100 0.000 2.072 223 E HA -0.098 4.253 4.350 0.002 0.000 0.191 223 E C 1.945 178.505 176.600 -0.066 0.000 0.985 223 E CA 0.334 56.752 56.400 0.029 0.000 0.801 223 E CB -0.252 29.447 29.700 -0.001 0.000 0.750 223 E HN 0.400 nan 8.360 nan 0.000 0.452 224 M N 0.407 119.919 119.600 -0.147 0.000 2.149 224 M HA -0.175 4.306 4.480 0.002 0.000 0.261 224 M C 2.164 178.295 176.300 -0.281 0.000 1.064 224 M CA 1.272 56.416 55.300 -0.259 0.000 1.102 224 M CB -0.092 32.234 32.600 -0.456 0.000 1.369 224 M HN 0.036 nan 8.290 nan 0.000 0.408 225 I N -0.205 120.186 120.570 -0.298 0.000 2.179 225 I HA -0.324 3.847 4.170 0.002 0.000 0.242 225 I C 2.409 178.258 176.117 -0.447 0.000 1.088 225 I CA 1.607 62.662 61.300 -0.409 0.000 1.357 225 I CB -0.548 37.068 38.000 -0.641 0.000 1.051 225 I HN 0.407 nan 8.210 nan 0.000 0.409 226 E N 1.262 121.264 120.200 -0.329 0.000 2.085 226 E HA -0.259 4.092 4.350 0.002 0.000 0.194 226 E C 2.216 178.760 176.600 -0.094 0.000 0.994 226 E CA 1.898 58.206 56.400 -0.152 0.000 0.801 226 E CB -0.108 29.645 29.700 0.089 0.000 0.743 226 E HN 0.620 nan 8.360 nan 0.000 0.453 227 I N -1.232 119.284 120.570 -0.091 0.000 2.394 227 I HA -0.048 4.124 4.170 0.002 0.000 0.251 227 I C 2.258 178.324 176.117 -0.085 0.000 1.136 227 I CA 1.459 62.719 61.300 -0.066 0.000 1.425 227 I CB -0.318 37.642 38.000 -0.067 0.000 1.079 227 I HN -0.007 nan 8.210 nan 0.000 0.425 228 A N 1.613 124.351 122.820 -0.137 0.000 1.897 228 A HA 0.046 4.367 4.320 0.002 0.000 0.215 228 A C 2.312 179.813 177.584 -0.137 0.000 1.181 228 A CA 1.536 53.496 52.037 -0.129 0.000 0.620 228 A CB -0.953 17.954 19.000 -0.154 0.000 0.821 228 A HN 0.515 nan 8.150 nan 0.000 0.443 229 L N -0.426 120.658 121.223 -0.232 0.000 2.017 229 L HA -0.209 4.132 4.340 0.002 0.000 0.208 229 L C 2.220 179.056 176.870 -0.057 0.000 1.073 229 L CA 1.557 56.225 54.840 -0.286 0.000 0.745 229 L CB -0.753 40.812 42.059 -0.822 0.000 0.894 229 L HN 0.287 nan 8.230 nan 0.000 0.432 230 D N 0.285 120.704 120.400 0.031 0.000 2.116 230 D HA -0.209 4.433 4.640 0.002 0.000 0.193 230 D C 2.189 178.515 176.300 0.042 0.000 0.998 230 D CA 1.724 55.788 54.000 0.106 0.000 0.836 230 D CB -0.120 40.728 40.800 0.081 0.000 0.951 230 D HN 0.342 nan 8.370 nan 0.000 0.449 231 A N 0.589 123.409 122.820 -0.001 0.000 1.969 231 A HA 0.034 4.355 4.320 0.002 0.000 0.218 231 A C 2.248 179.829 177.584 -0.005 0.000 1.169 231 A CA 1.991 54.021 52.037 -0.011 0.000 0.635 231 A CB -0.494 18.489 19.000 -0.029 0.000 0.810 231 A HN 0.241 nan 8.150 nan 0.000 0.445 232 A N 0.435 123.251 122.820 -0.006 0.000 1.929 232 A HA 0.039 4.360 4.320 0.002 0.000 0.216 232 A C 2.053 179.652 177.584 0.024 0.000 1.176 232 A CA 1.281 53.319 52.037 0.003 0.000 0.628 232 A CB -0.601 18.392 19.000 -0.011 0.000 0.816 232 A HN 0.933 nan 8.150 nan 0.000 0.444 233 I N -3.151 117.447 120.570 0.046 0.000 3.226 233 I HA 0.057 4.228 4.170 0.002 0.000 0.277 233 I C 0.966 177.111 176.117 0.047 0.000 1.243 233 I CA 0.088 61.426 61.300 0.064 0.000 1.459 233 I CB -0.252 37.817 38.000 0.116 0.000 1.093 233 I HN 0.241 nan 8.210 nan 0.000 0.453 234 Q N 0.000 119.822 119.800 0.036 0.000 2.315 234 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 234 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 234 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 234 Q HN 0.000 nan 8.270 nan 0.000 0.481