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 1sw3_1_A DATA FIRST_RESID 2 DATA SEQUENCE APRKFFVGGN WKMNGDKKSL GELIHTLNGA KLSADTEVVC GAPSIYLDFA DATA SEQUENCE RQKLDAKIGV AAQNCYKVPK GAFTGEISPA MIKDIGAAWV ILGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALAEGL GVIACIGEKL DEREAGITEK VVFEQTKAIA DATA SEQUENCE DNVKDWSKVV LAYEPVWAIG TGKVATPQQA QEVHEKLRGW LKSHVSDAVA DATA SEQUENCE QSTRIIYGGS VTGGNCKELA SQHDVDGFLV GGASLKPEFV DIINAKH 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.598 177.584 0.023 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.012 19.000 0.019 0.000 0.831 3 P HA 0.535 nan 4.420 nan 0.000 0.275 3 P C -0.632 176.691 177.300 0.038 0.000 1.227 3 P CA -0.123 62.991 63.100 0.023 0.000 0.781 3 P CB 0.382 32.097 31.700 0.024 0.000 0.906 4 R N 1.726 122.248 120.500 0.036 0.000 2.347 4 R HA 0.174 4.518 4.340 0.006 0.000 0.304 4 R C 0.425 176.780 176.300 0.092 0.000 1.072 4 R CA -0.552 55.583 56.100 0.058 0.000 0.980 4 R CB 0.549 30.875 30.300 0.044 0.000 0.986 4 R HN 0.430 nan 8.270 nan 0.000 0.448 5 K N 3.863 124.331 120.400 0.113 0.000 2.436 5 K HA -0.027 4.297 4.320 0.006 0.000 0.282 5 K C -0.486 176.233 176.600 0.198 0.000 1.044 5 K CA -0.018 56.358 56.287 0.149 0.000 1.028 5 K CB 0.309 32.897 32.500 0.146 0.000 0.919 5 K HN 0.393 nan 8.250 nan 0.000 0.474 6 F N 4.855 124.827 119.950 0.036 0.000 2.607 6 F HA 0.056 4.585 4.527 0.004 0.000 0.374 6 F C -0.432 175.411 175.800 0.072 0.000 1.104 6 F CA 0.244 58.254 58.000 0.017 0.000 1.296 6 F CB 0.328 39.304 39.000 -0.040 0.000 1.085 6 F HN 0.499 nan 8.300 nan 0.000 0.584 7 F N 6.765 126.373 119.950 -0.571 0.000 2.536 7 F HA 0.573 5.103 4.527 0.005 0.000 0.322 7 F C -1.758 173.742 175.800 -0.499 0.000 1.144 7 F CA -0.806 56.957 58.000 -0.396 0.000 0.924 7 F CB 1.201 40.026 39.000 -0.292 0.000 1.181 7 F HN 0.095 nan 8.300 nan 0.000 0.438 8 V N 5.621 125.179 119.914 -0.593 0.000 2.407 8 V HA 0.694 4.818 4.120 0.006 0.000 0.291 8 V C 0.186 176.074 176.094 -0.343 0.000 1.018 8 V CA -0.615 61.505 62.300 -0.300 0.000 0.842 8 V CB 1.321 33.047 31.823 -0.163 0.000 0.996 8 V HN 0.955 nan 8.190 nan 0.000 0.426 9 G N 2.683 111.430 108.800 -0.089 0.000 2.388 9 G HA2 0.644 4.607 3.960 0.006 0.000 0.330 9 G HA3 0.644 4.607 3.960 0.006 0.000 0.330 9 G C -0.129 174.828 174.900 0.096 0.000 1.142 9 G CA -0.514 44.549 45.100 -0.062 0.000 0.908 9 G HN 0.973 nan 8.290 nan 0.000 0.473 10 G N 0.349 109.129 108.800 -0.034 0.000 2.417 10 G HA2 0.412 4.376 3.960 0.006 0.000 0.320 10 G HA3 0.412 4.376 3.960 0.006 0.000 0.320 10 G C -0.749 173.950 174.900 -0.335 0.000 1.204 10 G CA -0.602 44.342 45.100 -0.260 0.000 0.923 10 G HN 0.547 nan 8.290 nan 0.000 0.466 11 N N 2.216 120.802 118.700 -0.190 0.000 2.546 11 N HA 0.164 4.908 4.740 0.006 0.000 0.238 11 N C 0.543 176.044 175.510 -0.014 0.000 0.984 11 N CA -1.133 51.815 53.050 -0.170 0.000 0.935 11 N CB 0.587 39.000 38.487 -0.123 0.000 1.122 11 N HN 0.511 nan 8.380 nan 0.000 0.510 12 W N 3.478 124.703 121.300 -0.124 0.000 2.699 12 W HA 0.108 4.772 4.660 0.007 0.000 0.249 12 W C 1.062 177.536 176.519 -0.074 0.000 1.280 12 W CA -0.233 57.049 57.345 -0.104 0.000 1.345 12 W CB -0.709 28.706 29.460 -0.075 0.000 1.128 12 W HN 0.543 nan 8.180 nan 0.000 0.642 13 K N -1.296 119.163 120.400 0.099 0.000 1.987 13 K HA -0.331 3.993 4.320 0.006 0.000 0.206 13 K C 0.390 177.039 176.600 0.082 0.000 1.587 13 K CA 1.434 57.739 56.287 0.031 0.000 0.589 13 K CB -1.499 31.007 32.500 0.009 0.000 0.682 13 K HN 0.018 nan 8.250 nan 0.000 0.876 14 M N 2.510 122.150 119.600 0.066 0.000 3.347 14 M HA 0.146 4.629 4.480 0.006 0.000 0.260 14 M C -1.241 175.105 176.300 0.076 0.000 1.362 14 M CA -0.028 55.317 55.300 0.076 0.000 1.497 14 M CB -0.227 32.410 32.600 0.060 0.000 1.080 14 M HN 0.293 nan 8.290 nan 0.000 0.592 15 N N 1.646 120.403 118.700 0.095 0.000 2.264 15 N HA 0.762 5.506 4.740 0.006 0.000 0.288 15 N C -0.772 174.749 175.510 0.018 0.000 1.094 15 N CA -0.035 53.039 53.050 0.040 0.000 0.817 15 N CB 2.327 40.814 38.487 0.001 0.000 1.604 15 N HN 0.692 nan 8.380 nan 0.000 0.473 16 G N 1.171 109.943 108.800 -0.048 0.000 2.515 16 G HA2 0.073 4.037 3.960 0.006 0.000 0.686 16 G HA3 0.073 4.037 3.960 0.006 0.000 0.686 16 G C -1.821 172.986 174.900 -0.154 0.000 1.274 16 G CA -0.639 44.362 45.100 -0.164 0.000 0.874 16 G HN 0.800 nan 8.290 nan 0.000 0.631 17 D N -1.231 118.984 120.400 -0.309 0.000 2.652 17 D HA 0.551 5.194 4.640 0.006 0.000 0.285 17 D C 1.109 177.049 176.300 -0.600 0.000 1.173 17 D CA -0.760 53.020 54.000 -0.367 0.000 0.981 17 D CB 0.640 41.365 40.800 -0.126 0.000 1.440 17 D HN 0.477 nan 8.370 nan 0.000 0.485 18 K N -0.504 119.550 120.400 -0.576 0.000 2.103 18 K HA -0.185 4.139 4.320 0.006 0.000 0.207 18 K C 1.733 178.159 176.600 -0.291 0.000 1.048 18 K CA 1.461 57.347 56.287 -0.669 0.000 0.930 18 K CB -0.063 32.084 32.500 -0.590 0.000 0.716 18 K HN 0.404 nan 8.250 nan 0.000 0.444 19 K N 0.984 121.268 120.400 -0.192 0.000 2.001 19 K HA -0.140 4.183 4.320 0.006 0.000 0.208 19 K C 2.245 178.779 176.600 -0.110 0.000 1.048 19 K CA 1.992 58.216 56.287 -0.104 0.000 0.932 19 K CB -0.094 32.353 32.500 -0.087 0.000 0.715 19 K HN 0.125 nan 8.250 nan 0.000 0.437 20 S N 0.253 115.857 115.700 -0.159 0.000 2.406 20 S HA -0.081 4.393 4.470 0.006 0.000 0.228 20 S C 1.914 176.385 174.600 -0.215 0.000 1.020 20 S CA 0.647 58.745 58.200 -0.170 0.000 0.965 20 S CB -0.254 62.840 63.200 -0.177 0.000 0.798 20 S HN 0.180 nan 8.310 nan 0.000 0.488 21 L N 2.362 123.430 121.223 -0.260 0.000 2.109 21 L HA 0.254 4.597 4.340 0.006 0.000 0.207 21 L C 2.760 179.603 176.870 -0.045 0.000 1.086 21 L CA 1.397 56.067 54.840 -0.284 0.000 0.760 21 L CB -1.866 40.008 42.059 -0.310 0.000 0.910 21 L HN 0.490 nan 8.230 nan 0.000 0.437 22 G N -0.793 108.072 108.800 0.108 0.000 2.440 22 G HA2 -0.261 3.703 3.960 0.006 0.000 0.218 22 G HA3 -0.261 3.703 3.960 0.006 0.000 0.218 22 G C 1.513 176.449 174.900 0.060 0.000 1.154 22 G CA 0.708 45.904 45.100 0.161 0.000 0.767 22 G HN 0.449 nan 8.290 nan 0.000 0.552 23 E N -0.179 120.018 120.200 -0.006 0.000 2.047 23 E HA -0.020 4.334 4.350 0.006 0.000 0.191 23 E C 2.438 179.046 176.600 0.014 0.000 0.987 23 E CA 0.474 56.864 56.400 -0.018 0.000 0.799 23 E CB -0.217 29.445 29.700 -0.062 0.000 0.752 23 E HN 0.396 nan 8.360 nan 0.000 0.449 24 L N 1.098 122.287 121.223 -0.056 0.000 2.012 24 L HA -0.216 4.128 4.340 0.006 0.000 0.210 24 L C 2.333 179.222 176.870 0.031 0.000 1.073 24 L CA 1.282 56.083 54.840 -0.065 0.000 0.748 24 L CB -0.129 41.773 42.059 -0.261 0.000 0.891 24 L HN 0.165 nan 8.230 nan 0.000 0.431 25 I N -0.918 119.676 120.570 0.040 0.000 2.226 25 I HA -0.362 3.812 4.170 0.006 0.000 0.245 25 I C 2.435 178.606 176.117 0.090 0.000 1.100 25 I CA 1.521 62.875 61.300 0.091 0.000 1.374 25 I CB -0.406 37.629 38.000 0.058 0.000 1.057 25 I HN 0.403 nan 8.210 nan 0.000 0.413 26 H N 0.512 119.584 119.070 0.003 0.000 2.352 26 H HA -0.173 4.387 4.556 0.007 0.000 0.299 26 H C 2.263 177.600 175.328 0.015 0.000 1.097 26 H CA 2.318 58.368 56.048 0.003 0.000 1.311 26 H CB 0.048 29.809 29.762 -0.002 0.000 1.377 26 H HN 0.136 nan 8.280 nan 0.000 0.504 27 T N 0.658 115.305 114.554 0.155 0.000 2.708 27 T HA -0.120 4.234 4.350 0.006 0.000 0.266 27 T C 2.184 176.922 174.700 0.064 0.000 1.037 27 T CA 1.380 63.541 62.100 0.103 0.000 1.146 27 T CB -0.280 68.647 68.868 0.098 0.000 0.865 27 T HN 0.245 nan 8.240 nan 0.000 0.435 28 L N 1.139 122.415 121.223 0.089 0.000 2.083 28 L HA -0.112 4.232 4.340 0.006 0.000 0.209 28 L C 2.459 179.351 176.870 0.036 0.000 1.083 28 L CA 0.993 55.891 54.840 0.096 0.000 0.752 28 L CB -0.580 41.579 42.059 0.167 0.000 0.899 28 L HN 0.218 nan 8.230 nan 0.000 0.433 29 N N 0.227 118.925 118.700 -0.003 0.000 2.309 29 N HA -0.104 4.640 4.740 0.006 0.000 0.182 29 N C 1.665 177.133 175.510 -0.070 0.000 1.018 29 N CA 1.388 54.410 53.050 -0.046 0.000 0.876 29 N CB -0.283 38.150 38.487 -0.090 0.000 0.972 29 N HN 0.334 nan 8.380 nan 0.000 0.434 30 G N -0.987 107.763 108.800 -0.083 0.000 3.088 30 G HA2 0.367 4.331 3.960 0.006 0.000 0.217 30 G HA3 0.367 4.331 3.960 0.006 0.000 0.217 30 G C 0.342 175.225 174.900 -0.028 0.000 1.159 30 G CA 0.204 45.259 45.100 -0.075 0.000 0.760 30 G HN 0.387 nan 8.290 nan 0.000 0.550 31 A N 0.626 123.440 122.820 -0.010 0.000 2.351 31 A HA 0.572 4.896 4.320 0.006 0.000 0.257 31 A C 0.110 177.690 177.584 -0.007 0.000 1.087 31 A CA -0.572 51.466 52.037 0.002 0.000 0.798 31 A CB 0.423 19.433 19.000 0.017 0.000 1.033 31 A HN 0.183 nan 8.150 nan 0.000 0.488 32 K N 2.217 122.613 120.400 -0.006 0.000 2.121 32 K HA 0.384 4.708 4.320 0.006 0.000 0.235 32 K C -0.923 175.670 176.600 -0.012 0.000 1.200 32 K CA 0.508 56.788 56.287 -0.012 0.000 1.115 32 K CB -0.646 31.847 32.500 -0.012 0.000 1.474 32 K HN 0.456 nan 8.250 nan 0.000 0.295 33 L N 1.064 122.280 121.223 -0.012 0.000 2.289 33 L HA 0.259 4.603 4.340 0.006 0.000 0.285 33 L C 0.506 177.375 176.870 -0.001 0.000 1.049 33 L CA -0.994 53.841 54.840 -0.008 0.000 0.804 33 L CB 1.692 43.742 42.059 -0.016 0.000 1.195 33 L HN 0.505 nan 8.230 nan 0.000 0.428 34 S N 2.067 117.785 115.700 0.030 0.000 2.563 34 S HA 0.068 4.541 4.470 0.006 0.000 0.294 34 S C 1.267 175.895 174.600 0.047 0.000 1.279 34 S CA 0.120 58.346 58.200 0.044 0.000 1.069 34 S CB 1.043 64.376 63.200 0.223 0.000 0.828 34 S HN 0.733 nan 8.310 nan 0.000 0.497 35 A N 4.233 127.065 122.820 0.019 0.000 2.070 35 A HA -0.032 4.292 4.320 0.006 0.000 0.220 35 A C 1.550 179.170 177.584 0.060 0.000 1.159 35 A CA 1.426 53.479 52.037 0.027 0.000 0.656 35 A CB -0.327 18.678 19.000 0.008 0.000 0.800 35 A HN 0.880 nan 8.150 nan 0.000 0.453 36 D N -0.258 120.202 120.400 0.100 0.000 2.340 36 D HA 0.048 4.691 4.640 0.006 0.000 0.220 36 D C -0.155 176.234 176.300 0.147 0.000 1.039 36 D CA 0.594 54.666 54.000 0.121 0.000 0.866 36 D CB 0.084 40.970 40.800 0.143 0.000 0.913 36 D HN 0.234 nan 8.370 nan 0.000 0.523 37 T N 0.715 115.352 114.554 0.138 0.000 2.771 37 T HA 0.207 4.560 4.350 0.006 0.000 0.281 37 T C -0.028 174.689 174.700 0.028 0.000 0.982 37 T CA -0.619 61.567 62.100 0.144 0.000 0.978 37 T CB 2.406 71.374 68.868 0.167 0.000 0.930 37 T HN -0.059 nan 8.240 nan 0.000 0.447 38 E N 2.948 123.132 120.200 -0.027 0.000 2.194 38 E HA 0.429 4.782 4.350 0.006 0.000 0.284 38 E C -1.077 175.271 176.600 -0.420 0.000 1.035 38 E CA -0.527 55.789 56.400 -0.139 0.000 0.836 38 E CB 0.565 30.250 29.700 -0.025 0.000 1.070 38 E HN 0.302 nan 8.360 nan 0.000 0.401 39 V N 4.992 124.706 119.914 -0.333 0.000 2.495 39 V HA 0.444 4.568 4.120 0.006 0.000 0.298 39 V C -0.508 175.368 176.094 -0.363 0.000 1.031 39 V CA -0.791 61.294 62.300 -0.358 0.000 0.871 39 V CB 1.810 33.535 31.823 -0.164 0.000 0.988 39 V HN 0.497 nan 8.190 nan 0.000 0.432 40 V N 2.954 122.607 119.914 -0.436 0.000 2.686 40 V HA 0.425 4.549 4.120 0.006 0.000 0.306 40 V C -0.584 175.353 176.094 -0.260 0.000 1.065 40 V CA -0.481 61.597 62.300 -0.371 0.000 0.894 40 V CB 2.114 33.553 31.823 -0.640 0.000 1.004 40 V HN 0.972 nan 8.190 nan 0.000 0.424 41 C N 3.388 122.523 119.300 -0.275 0.000 2.322 41 C HA 0.744 5.207 4.460 0.006 0.000 0.324 41 C C 0.937 175.541 174.990 -0.643 0.000 1.284 41 C CA -0.669 58.029 59.018 -0.532 0.000 1.606 41 C CB 0.681 28.077 27.740 -0.574 0.000 2.251 41 C HN 1.087 nan 8.230 nan 0.000 0.502 42 G N 2.661 111.011 108.800 -0.749 0.000 2.504 42 G HA2 0.566 4.530 3.960 0.006 0.000 0.326 42 G HA3 0.566 4.530 3.960 0.006 0.000 0.326 42 G C -0.035 174.524 174.900 -0.568 0.000 1.073 42 G CA 0.048 44.854 45.100 -0.490 0.000 1.030 42 G HN 1.097 nan 8.290 nan 0.000 0.448 43 A N 4.573 127.167 122.820 -0.376 0.000 2.295 43 A HA 0.882 5.206 4.320 0.006 0.000 0.318 43 A C -2.331 175.321 177.584 0.114 0.000 1.134 43 A CA -1.556 50.461 52.037 -0.033 0.000 0.827 43 A CB 1.000 20.073 19.000 0.122 0.000 1.136 43 A HN 0.474 nan 8.150 nan 0.000 0.493 44 P HA 0.047 nan 4.420 nan 0.000 0.267 44 P C 1.003 178.364 177.300 0.101 0.000 1.200 44 P CA 0.469 63.668 63.100 0.165 0.000 0.772 44 P CB 0.704 32.549 31.700 0.243 0.000 0.855 45 S N 2.819 118.528 115.700 0.014 0.000 2.387 45 S HA -0.231 4.243 4.470 0.006 0.000 0.230 45 S C 1.827 176.402 174.600 -0.042 0.000 1.035 45 S CA 1.113 59.308 58.200 -0.008 0.000 1.014 45 S CB -1.378 61.803 63.200 -0.032 0.000 0.836 45 S HN 0.505 nan 8.310 nan 0.000 0.466 46 I N -0.116 120.360 120.570 -0.157 0.000 2.756 46 I HA -0.082 4.092 4.170 0.006 0.000 0.262 46 I C 0.981 176.879 176.117 -0.366 0.000 1.225 46 I CA 1.134 62.243 61.300 -0.318 0.000 1.472 46 I CB 0.039 37.741 38.000 -0.497 0.000 1.094 46 I HN 0.324 nan 8.210 nan 0.000 0.454 47 Y N -0.875 119.478 120.300 0.088 0.000 2.531 47 Y HA 0.214 4.768 4.550 0.006 0.000 0.249 47 Y C 1.752 177.790 175.900 0.230 0.000 1.168 47 Y CA -0.530 57.670 58.100 0.167 0.000 1.226 47 Y CB 0.252 38.834 38.460 0.204 0.000 1.177 47 Y HN 0.038 nan 8.280 nan 0.000 0.527 48 L N -0.023 121.346 121.223 0.244 0.000 2.017 48 L HA -0.238 4.106 4.340 0.006 0.000 0.208 48 L C 2.255 179.231 176.870 0.176 0.000 1.073 48 L CA 1.597 56.544 54.840 0.177 0.000 0.745 48 L CB -0.238 41.877 42.059 0.094 0.000 0.894 48 L HN 0.265 nan 8.230 nan 0.000 0.432 49 D N -0.047 120.457 120.400 0.174 0.000 2.084 49 D HA -0.277 4.367 4.640 0.006 0.000 0.194 49 D C 2.069 178.494 176.300 0.208 0.000 0.990 49 D CA 1.360 55.454 54.000 0.156 0.000 0.826 49 D CB -0.181 40.700 40.800 0.134 0.000 0.971 49 D HN 0.227 nan 8.370 nan 0.000 0.453 50 F N 1.081 121.110 119.950 0.131 0.000 2.091 50 F HA -0.250 4.281 4.527 0.007 0.000 0.299 50 F C 2.152 178.032 175.800 0.133 0.000 1.103 50 F CA 2.394 60.477 58.000 0.138 0.000 1.228 50 F CB -0.378 38.739 39.000 0.194 0.000 0.984 50 F HN 0.028 nan 8.300 nan 0.000 0.477 51 A N 0.229 123.173 122.820 0.207 0.000 1.898 51 A HA -0.192 4.131 4.320 0.006 0.000 0.216 51 A C 2.131 179.721 177.584 0.009 0.000 1.181 51 A CA 1.715 53.811 52.037 0.098 0.000 0.620 51 A CB -0.760 18.406 19.000 0.276 0.000 0.819 51 A HN 0.441 nan 8.150 nan 0.000 0.442 52 R N 0.053 120.578 120.500 0.041 0.000 2.115 52 R HA -0.080 4.264 4.340 0.006 0.000 0.230 52 R C 2.106 178.398 176.300 -0.014 0.000 1.111 52 R CA 1.963 58.075 56.100 0.020 0.000 0.976 52 R CB -0.576 29.747 30.300 0.038 0.000 0.870 52 R HN 0.675 nan 8.270 nan 0.000 0.445 53 Q N -0.449 119.329 119.800 -0.037 0.000 2.119 53 Q HA -0.061 4.283 4.340 0.006 0.000 0.201 53 Q C 1.420 177.356 176.000 -0.106 0.000 0.972 53 Q CA 1.236 57.006 55.803 -0.055 0.000 0.847 53 Q CB 0.161 28.877 28.738 -0.038 0.000 0.903 53 Q HN 0.132 nan 8.270 nan 0.000 0.433 54 K N -0.040 120.239 120.400 -0.201 0.000 2.284 54 K HA 0.142 4.466 4.320 0.006 0.000 0.198 54 K C 0.642 177.177 176.600 -0.108 0.000 1.048 54 K CA 0.213 56.370 56.287 -0.216 0.000 0.987 54 K CB 0.265 32.494 32.500 -0.451 0.000 0.800 54 K HN 0.169 nan 8.250 nan 0.000 0.486 55 L N 2.358 123.542 121.223 -0.065 0.000 2.397 55 L HA 0.065 4.409 4.340 0.006 0.000 0.271 55 L C 0.342 177.206 176.870 -0.010 0.000 1.148 55 L CA -0.460 54.374 54.840 -0.009 0.000 0.825 55 L CB 0.562 42.638 42.059 0.029 0.000 1.117 55 L HN 0.102 nan 8.230 nan 0.000 0.456 56 D N 1.672 122.069 120.400 -0.005 0.000 2.506 56 D HA 0.009 4.653 4.640 0.006 0.000 0.234 56 D C 1.020 177.323 176.300 0.006 0.000 1.143 56 D CA 0.681 54.678 54.000 -0.005 0.000 0.871 56 D CB 1.237 42.033 40.800 -0.006 0.000 1.190 56 D HN 0.610 nan 8.370 nan 0.000 0.459 57 A N 4.055 126.879 122.820 0.006 0.000 2.032 57 A HA -0.231 4.092 4.320 0.006 0.000 0.221 57 A C 1.846 179.444 177.584 0.024 0.000 1.165 57 A CA 1.349 53.395 52.037 0.015 0.000 0.645 57 A CB -0.382 18.626 19.000 0.013 0.000 0.807 57 A HN 0.703 nan 8.150 nan 0.000 0.453 58 K N -0.780 119.631 120.400 0.018 0.000 2.362 58 K HA 0.060 4.384 4.320 0.006 0.000 0.200 58 K C -0.135 176.477 176.600 0.021 0.000 1.046 58 K CA 0.450 56.750 56.287 0.022 0.000 0.952 58 K CB -0.147 32.361 32.500 0.013 0.000 0.753 58 K HN 0.510 nan 8.250 nan 0.000 0.466 59 I N 1.311 121.892 120.570 0.018 0.000 2.331 59 I HA 0.120 4.294 4.170 0.006 0.000 0.292 59 I C 0.704 176.835 176.117 0.023 0.000 0.998 59 I CA -0.690 60.615 61.300 0.009 0.000 1.267 59 I CB 1.522 39.535 38.000 0.021 0.000 1.386 59 I HN -0.042 nan 8.210 nan 0.000 0.476 60 G N 5.275 114.088 108.800 0.020 0.000 2.507 60 G HA2 0.514 4.477 3.960 0.006 0.000 0.271 60 G HA3 0.514 4.477 3.960 0.006 0.000 0.271 60 G C -0.636 174.285 174.900 0.036 0.000 1.189 60 G CA -0.273 44.886 45.100 0.098 0.000 0.859 60 G HN 0.365 nan 8.290 nan 0.000 0.542 61 V N 0.382 120.356 119.914 0.100 0.000 2.604 61 V HA 0.735 4.859 4.120 0.006 0.000 0.305 61 V C 0.273 176.427 176.094 0.100 0.000 1.043 61 V CA -0.611 61.703 62.300 0.024 0.000 0.888 61 V CB 1.415 33.249 31.823 0.018 0.000 0.995 61 V HN 1.135 nan 8.190 nan 0.000 0.429 62 A N 3.390 126.214 122.820 0.007 0.000 2.365 62 A HA 0.946 5.270 4.320 0.006 0.000 0.318 62 A C 0.024 177.608 177.584 0.001 0.000 1.091 62 A CA -0.283 51.798 52.037 0.074 0.000 0.763 62 A CB 1.531 20.565 19.000 0.057 0.000 1.248 62 A HN 1.315 nan 8.150 nan 0.000 0.442 63 A N 0.708 123.548 122.820 0.034 0.000 2.366 63 A HA 0.463 4.787 4.320 0.006 0.000 0.249 63 A C 0.597 178.176 177.584 -0.008 0.000 1.084 63 A CA -0.127 51.914 52.037 0.008 0.000 0.794 63 A CB 0.159 19.170 19.000 0.017 0.000 1.034 63 A HN 0.884 nan 8.150 nan 0.000 0.491 64 Q N -0.381 119.402 119.800 -0.028 0.000 2.392 64 Q HA 0.110 4.454 4.340 0.006 0.000 0.203 64 Q C -0.361 175.619 176.000 -0.033 0.000 0.917 64 Q CA 0.257 56.031 55.803 -0.048 0.000 0.939 64 Q CB 0.243 28.939 28.738 -0.069 0.000 1.063 64 Q HN 0.728 nan 8.270 nan 0.000 0.516 65 N N -0.873 117.817 118.700 -0.017 0.000 3.521 65 N HA 0.217 4.961 4.740 0.006 0.000 0.228 65 N C -1.877 173.637 175.510 0.006 0.000 1.328 65 N CA -0.544 52.501 53.050 -0.009 0.000 0.907 65 N CB 1.101 39.567 38.487 -0.034 0.000 1.487 65 N HN 0.133 nan 8.380 nan 0.000 0.503 66 C N -0.784 118.530 119.300 0.023 0.000 3.336 66 C HA 0.774 5.238 4.460 0.006 0.000 0.339 66 C C -1.044 174.005 174.990 0.099 0.000 1.468 66 C CA -0.914 58.136 59.018 0.052 0.000 1.287 66 C CB 0.465 28.229 27.740 0.040 0.000 1.682 66 C HN 0.697 nan 8.230 nan 0.000 0.451 67 Y N 1.336 121.606 120.300 -0.049 0.000 2.654 67 Y HA 0.609 5.163 4.550 0.007 0.000 0.328 67 Y C 1.415 177.268 175.900 -0.078 0.000 1.174 67 Y CA -0.637 57.394 58.100 -0.115 0.000 1.293 67 Y CB 1.303 39.642 38.460 -0.202 0.000 1.464 67 Y HN 0.856 nan 8.280 nan 0.000 0.559 68 K N 0.716 120.564 120.400 -0.920 0.000 2.372 68 K HA 0.406 4.730 4.320 0.006 0.000 0.200 68 K C -1.004 175.091 176.600 -0.841 0.000 1.022 68 K CA 0.255 56.136 56.287 -0.677 0.000 1.125 68 K CB -0.125 31.912 32.500 -0.771 0.000 0.855 68 K HN 0.268 nan 8.250 nan 0.000 0.524 69 V N -3.506 116.012 119.914 -0.659 0.000 3.130 69 V HA 0.417 4.541 4.120 0.006 0.000 0.310 69 V C -2.521 173.480 176.094 -0.155 0.000 1.158 69 V CA -2.143 59.794 62.300 -0.605 0.000 1.029 69 V CB 1.922 33.596 31.823 -0.248 0.000 1.057 69 V HN -0.228 nan 8.190 nan 0.000 0.436 70 P HA 0.090 nan 4.420 nan 0.000 0.222 70 P C -0.131 177.248 177.300 0.132 0.000 1.153 70 P CA 1.125 64.326 63.100 0.168 0.000 0.798 70 P CB 0.061 31.852 31.700 0.150 0.000 0.796 71 K N -3.139 117.342 120.400 0.134 0.000 2.615 71 K HA 0.650 4.974 4.320 0.006 0.000 0.291 71 K C -0.597 176.137 176.600 0.223 0.000 1.017 71 K CA -0.772 55.607 56.287 0.153 0.000 0.882 71 K CB 1.313 33.870 32.500 0.095 0.000 1.522 71 K HN 0.059 nan 8.250 nan 0.000 0.412 72 G N -0.355 108.562 108.800 0.195 0.000 2.339 72 G HA2 0.342 4.306 3.960 0.006 0.000 0.275 72 G HA3 0.342 4.306 3.960 0.006 0.000 0.275 72 G C -1.579 173.260 174.900 -0.103 0.000 1.323 72 G CA -0.429 44.730 45.100 0.099 0.000 0.927 72 G HN 0.876 nan 8.290 nan 0.000 0.486 73 A N -0.126 122.373 122.820 -0.535 0.000 3.078 73 A HA 0.696 5.020 4.320 0.006 0.000 0.279 73 A C -0.706 176.254 177.584 -1.040 0.000 1.594 73 A CA -0.157 51.520 52.037 -0.600 0.000 1.301 73 A CB -1.051 17.667 19.000 -0.469 0.000 1.162 73 A HN 0.921 nan 8.150 nan 0.000 0.585 74 F N 0.469 120.356 119.950 -0.105 0.000 2.622 74 F HA 0.210 4.741 4.527 0.007 0.000 0.338 74 F C 0.715 176.417 175.800 -0.164 0.000 1.334 74 F CA -0.658 57.222 58.000 -0.199 0.000 1.179 74 F CB 0.561 39.351 39.000 -0.349 0.000 1.471 74 F HN 0.159 nan 8.300 nan 0.000 0.576 75 T N 1.170 115.693 114.554 -0.052 0.000 2.849 75 T HA 0.319 4.673 4.350 0.006 0.000 0.289 75 T C 1.201 175.878 174.700 -0.039 0.000 1.010 75 T CA 1.762 63.836 62.100 -0.044 0.000 1.161 75 T CB 0.336 69.170 68.868 -0.056 0.000 0.989 75 T HN 0.994 nan 8.240 nan 0.000 0.523 76 G N 2.934 111.712 108.800 -0.037 0.000 2.213 76 G HA2 -0.174 3.790 3.960 0.006 0.000 0.236 76 G HA3 -0.174 3.790 3.960 0.006 0.000 0.236 76 G C -0.014 174.852 174.900 -0.058 0.000 0.991 76 G CA -0.356 44.714 45.100 -0.051 0.000 0.629 76 G HN 0.619 nan 8.290 nan 0.000 0.517 77 E N 0.418 120.590 120.200 -0.047 0.000 2.227 77 E HA 0.714 5.068 4.350 0.006 0.000 0.268 77 E C 0.673 177.280 176.600 0.010 0.000 0.990 77 E CA -0.356 56.019 56.400 -0.042 0.000 0.856 77 E CB 1.890 31.520 29.700 -0.117 0.000 1.159 77 E HN 0.811 nan 8.360 nan 0.000 0.401 78 I N -2.329 118.259 120.570 0.029 0.000 2.846 78 I HA 0.593 4.767 4.170 0.006 0.000 0.307 78 I C -0.111 176.057 176.117 0.085 0.000 1.053 78 I CA -0.912 60.417 61.300 0.049 0.000 1.050 78 I CB 2.193 40.207 38.000 0.025 0.000 1.239 78 I HN 0.364 nan 8.210 nan 0.000 0.439 79 S N 1.901 117.654 115.700 0.088 0.000 2.664 79 S HA 0.626 5.100 4.470 0.006 0.000 0.304 79 S C -2.237 172.402 174.600 0.064 0.000 1.099 79 S CA -1.462 56.807 58.200 0.113 0.000 1.003 79 S CB 1.725 65.012 63.200 0.146 0.000 1.092 79 S HN 0.545 nan 8.310 nan 0.000 0.525 80 P HA -0.100 nan 4.420 nan 0.000 0.216 80 P C 1.536 178.813 177.300 -0.039 0.000 1.150 80 P CA 2.061 65.131 63.100 -0.049 0.000 0.843 80 P CB -0.192 31.391 31.700 -0.194 0.000 0.787 81 A N -1.179 121.638 122.820 -0.004 0.000 1.933 81 A HA -0.206 4.117 4.320 0.006 0.000 0.218 81 A C 2.144 179.733 177.584 0.007 0.000 1.175 81 A CA 1.897 53.933 52.037 -0.001 0.000 0.628 81 A CB -1.373 17.644 19.000 0.029 0.000 0.814 81 A HN 0.135 nan 8.150 nan 0.000 0.444 82 M N -0.841 118.773 119.600 0.022 0.000 2.132 82 M HA -0.044 4.439 4.480 0.006 0.000 0.263 82 M C 2.051 178.359 176.300 0.014 0.000 1.065 82 M CA 1.393 56.706 55.300 0.021 0.000 1.122 82 M CB -0.501 32.117 32.600 0.029 0.000 1.365 82 M HN 0.368 nan 8.290 nan 0.000 0.411 83 I N 0.122 120.697 120.570 0.008 0.000 2.179 83 I HA -0.304 3.870 4.170 0.006 0.000 0.242 83 I C 2.516 178.631 176.117 -0.003 0.000 1.088 83 I CA 1.420 62.724 61.300 0.006 0.000 1.357 83 I CB -0.401 37.599 38.000 0.000 0.000 1.051 83 I HN 0.255 nan 8.210 nan 0.000 0.409 84 K N 0.569 120.956 120.400 -0.020 0.000 2.097 84 K HA -0.262 4.062 4.320 0.006 0.000 0.206 84 K C 1.791 178.383 176.600 -0.013 0.000 1.049 84 K CA 1.925 58.194 56.287 -0.029 0.000 0.933 84 K CB -0.126 32.346 32.500 -0.047 0.000 0.717 84 K HN 0.201 nan 8.250 nan 0.000 0.442 85 D N 0.580 120.978 120.400 -0.004 0.000 2.149 85 D HA -0.165 4.479 4.640 0.006 0.000 0.198 85 D C 1.505 177.812 176.300 0.011 0.000 0.990 85 D CA 1.313 55.315 54.000 0.004 0.000 0.839 85 D CB 0.033 40.839 40.800 0.010 0.000 0.948 85 D HN 0.353 nan 8.370 nan 0.000 0.460 86 I N -3.715 116.866 120.570 0.017 0.000 3.684 86 I HA 0.443 4.617 4.170 0.006 0.000 0.304 86 I C 1.518 177.651 176.117 0.026 0.000 1.278 86 I CA 0.582 61.899 61.300 0.028 0.000 1.272 86 I CB 0.188 38.212 38.000 0.041 0.000 1.029 86 I HN 0.068 nan 8.210 nan 0.000 0.458 87 G N 0.549 109.358 108.800 0.016 0.000 2.141 87 G HA2 -0.091 3.873 3.960 0.006 0.000 0.231 87 G HA3 -0.091 3.873 3.960 0.006 0.000 0.231 87 G C 0.383 175.296 174.900 0.021 0.000 0.984 87 G CA -0.146 44.962 45.100 0.013 0.000 0.660 87 G HN 0.950 nan 8.290 nan 0.000 0.525 88 A N -0.213 122.622 122.820 0.026 0.000 2.371 88 A HA 0.861 5.185 4.320 0.006 0.000 0.257 88 A C 1.222 178.817 177.584 0.018 0.000 1.089 88 A CA 0.854 52.918 52.037 0.045 0.000 0.794 88 A CB 1.109 20.138 19.000 0.049 0.000 1.029 88 A HN 1.766 nan 8.150 nan 0.000 0.488 89 A N 1.159 124.006 122.820 0.045 0.000 2.469 89 A HA 0.479 4.802 4.320 0.006 0.000 0.245 89 A C -0.235 177.146 177.584 -0.339 0.000 1.221 89 A CA -0.119 51.836 52.037 -0.137 0.000 0.946 89 A CB 0.143 19.052 19.000 -0.152 0.000 1.049 89 A HN 0.770 nan 8.150 nan 0.000 0.529 90 W N -2.561 118.731 121.300 -0.013 0.000 3.033 90 W HA 0.601 5.263 4.660 0.004 0.000 0.336 90 W C -0.797 175.706 176.519 -0.026 0.000 1.173 90 W CA -0.686 56.654 57.345 -0.008 0.000 1.185 90 W CB 1.781 31.259 29.460 0.030 0.000 1.425 90 W HN -0.040 nan 8.180 nan 0.000 0.536 91 V N 3.635 123.689 119.914 0.233 0.000 2.841 91 V HA 0.589 4.713 4.120 0.006 0.000 0.310 91 V C -0.968 175.203 176.094 0.128 0.000 1.090 91 V CA -1.138 61.236 62.300 0.124 0.000 0.930 91 V CB 1.813 33.662 31.823 0.044 0.000 1.014 91 V HN 0.468 nan 8.190 nan 0.000 0.425 92 I N 6.780 127.394 120.570 0.073 0.000 2.325 92 I HA 0.430 4.604 4.170 0.006 0.000 0.291 92 I C -0.512 175.632 176.117 0.044 0.000 1.019 92 I CA -0.131 61.203 61.300 0.057 0.000 1.302 92 I CB 1.130 39.145 38.000 0.026 0.000 1.401 92 I HN 0.376 nan 8.210 nan 0.000 0.485 93 L N 5.099 126.347 121.223 0.040 0.000 2.381 93 L HA 0.582 4.926 4.340 0.006 0.000 0.268 93 L C 0.842 177.725 176.870 0.023 0.000 0.997 93 L CA -0.606 54.248 54.840 0.023 0.000 0.818 93 L CB 1.928 43.984 42.059 -0.004 0.000 1.310 93 L HN 0.851 nan 8.230 nan 0.000 0.416 94 G N 0.258 109.070 108.800 0.019 0.000 2.147 94 G HA2 -0.263 3.701 3.960 0.006 0.000 0.244 94 G HA3 -0.263 3.701 3.960 0.006 0.000 0.244 94 G C 0.307 175.207 174.900 -0.000 0.000 1.005 94 G CA 0.050 45.146 45.100 -0.006 0.000 0.713 94 G HN 0.788 nan 8.290 nan 0.000 0.515 95 H N 0.698 119.748 119.070 -0.032 0.000 2.948 95 H HA 0.233 4.793 4.556 0.006 0.000 0.351 95 H C 1.818 177.128 175.328 -0.030 0.000 1.079 95 H CA 1.043 57.074 56.048 -0.028 0.000 1.407 95 H CB 1.028 30.784 29.762 -0.010 0.000 1.373 95 H HN 0.199 nan 8.280 nan 0.000 0.605 96 S N 3.055 118.473 115.700 -0.471 0.000 2.380 96 S HA -0.230 4.244 4.470 0.006 0.000 0.229 96 S C 1.705 176.344 174.600 0.066 0.000 1.043 96 S CA 2.093 60.190 58.200 -0.171 0.000 1.038 96 S CB -0.040 63.035 63.200 -0.207 0.000 0.872 96 S HN 0.773 nan 8.310 nan 0.000 0.456 97 E N -0.068 120.308 120.200 0.293 0.000 2.110 97 E HA -0.078 4.275 4.350 0.006 0.000 0.193 97 E C 2.518 179.295 176.600 0.294 0.000 0.988 97 E CA 0.898 57.481 56.400 0.304 0.000 0.804 97 E CB 0.007 29.926 29.700 0.366 0.000 0.745 97 E HN 0.323 nan 8.360 nan 0.000 0.458 98 R N 0.538 121.197 120.500 0.266 0.000 2.090 98 R HA 0.007 4.351 4.340 0.006 0.000 0.228 98 R C 2.163 178.516 176.300 0.089 0.000 1.110 98 R CA 0.952 57.195 56.100 0.238 0.000 0.973 98 R CB -0.415 29.963 30.300 0.132 0.000 0.869 98 R HN 0.192 nan 8.270 nan 0.000 0.440 99 R N -0.371 120.064 120.500 -0.108 0.000 2.066 99 R HA -0.080 4.264 4.340 0.006 0.000 0.232 99 R C 1.826 177.902 176.300 -0.372 0.000 1.131 99 R CA 1.624 57.513 56.100 -0.351 0.000 0.955 99 R CB -0.243 29.628 30.300 -0.717 0.000 0.851 99 R HN 0.474 nan 8.270 nan 0.000 0.432 100 H N -1.337 117.747 119.070 0.023 0.000 2.604 100 H HA 0.114 4.673 4.556 0.006 0.000 0.273 100 H C 1.849 177.133 175.328 -0.074 0.000 0.971 100 H CA 0.304 56.341 56.048 -0.018 0.000 1.249 100 H CB 0.606 30.356 29.762 -0.020 0.000 1.449 100 H HN -0.095 nan 8.280 nan 0.000 0.512 101 V N -0.287 119.592 119.914 -0.058 0.000 2.500 101 V HA -0.082 4.042 4.120 0.006 0.000 0.243 101 V C 0.880 176.638 176.094 -0.561 0.000 1.039 101 V CA 1.336 63.415 62.300 -0.367 0.000 1.053 101 V CB -0.155 31.329 31.823 -0.565 0.000 0.695 101 V HN 0.281 nan 8.190 nan 0.000 0.463 102 F N 0.538 120.501 119.950 0.022 0.000 2.678 102 F HA 0.525 5.055 4.527 0.006 0.000 0.305 102 F C 1.780 177.583 175.800 0.006 0.000 1.090 102 F CA 0.433 58.442 58.000 0.014 0.000 1.272 102 F CB -0.054 38.954 39.000 0.014 0.000 1.060 102 F HN 0.238 nan 8.300 nan 0.000 0.576 103 G N 0.915 109.764 108.800 0.082 0.000 2.160 103 G HA2 -0.292 3.672 3.960 0.006 0.000 0.251 103 G HA3 -0.292 3.672 3.960 0.006 0.000 0.251 103 G C 0.008 174.935 174.900 0.045 0.000 1.008 103 G CA -0.242 44.887 45.100 0.048 0.000 0.724 103 G HN 0.406 nan 8.290 nan 0.000 0.514 104 E N 1.095 121.321 120.200 0.042 0.000 2.324 104 E HA 0.384 4.738 4.350 0.006 0.000 0.271 104 E C 0.968 177.560 176.600 -0.013 0.000 1.028 104 E CA 0.465 56.880 56.400 0.025 0.000 0.890 104 E CB 0.761 30.479 29.700 0.030 0.000 1.004 104 E HN 0.558 nan 8.360 nan 0.000 0.431 105 S N 2.424 118.122 115.700 -0.003 0.000 2.672 105 S HA 0.118 4.592 4.470 0.006 0.000 0.276 105 S C 0.718 175.307 174.600 -0.018 0.000 1.207 105 S CA -0.848 57.347 58.200 -0.009 0.000 1.002 105 S CB 1.363 64.566 63.200 0.005 0.000 0.998 105 S HN 0.415 nan 8.310 nan 0.000 0.542 106 D N 0.749 121.139 120.400 -0.016 0.000 2.149 106 D HA -0.173 4.471 4.640 0.006 0.000 0.198 106 D C 1.669 177.957 176.300 -0.020 0.000 0.990 106 D CA 1.609 55.598 54.000 -0.019 0.000 0.839 106 D CB -0.155 40.640 40.800 -0.009 0.000 0.948 106 D HN 0.874 nan 8.370 nan 0.000 0.460 107 E N 0.386 120.577 120.200 -0.014 0.000 2.051 107 E HA -0.183 4.171 4.350 0.006 0.000 0.192 107 E C 2.241 178.820 176.600 -0.036 0.000 0.991 107 E CA 0.509 56.898 56.400 -0.018 0.000 0.799 107 E CB -0.062 29.633 29.700 -0.009 0.000 0.748 107 E HN 0.086 nan 8.360 nan 0.000 0.449 108 L N 1.077 122.279 121.223 -0.035 0.000 2.046 108 L HA -0.121 4.222 4.340 0.006 0.000 0.208 108 L C 2.154 178.982 176.870 -0.071 0.000 1.077 108 L CA 1.515 56.321 54.840 -0.056 0.000 0.747 108 L CB -0.356 41.688 42.059 -0.025 0.000 0.896 108 L HN 0.235 nan 8.230 nan 0.000 0.432 109 I N -0.521 120.019 120.570 -0.050 0.000 2.226 109 I HA -0.203 3.971 4.170 0.006 0.000 0.245 109 I C 2.475 178.555 176.117 -0.061 0.000 1.100 109 I CA 1.276 62.545 61.300 -0.051 0.000 1.374 109 I CB -1.024 36.952 38.000 -0.040 0.000 1.057 109 I HN 0.414 nan 8.210 nan 0.000 0.413 110 G N -0.066 108.701 108.800 -0.055 0.000 2.440 110 G HA2 -0.274 3.690 3.960 0.006 0.000 0.218 110 G HA3 -0.274 3.690 3.960 0.006 0.000 0.218 110 G C 1.577 176.434 174.900 -0.071 0.000 1.154 110 G CA 0.579 45.645 45.100 -0.057 0.000 0.767 110 G HN 0.397 nan 8.290 nan 0.000 0.552 111 Q N -0.022 119.728 119.800 -0.084 0.000 2.119 111 Q HA -0.019 4.324 4.340 0.006 0.000 0.201 111 Q C 2.631 178.562 176.000 -0.114 0.000 0.972 111 Q CA 1.217 56.955 55.803 -0.108 0.000 0.847 111 Q CB -0.088 28.561 28.738 -0.148 0.000 0.903 111 Q HN 0.424 nan 8.270 nan 0.000 0.433 112 K N -0.050 120.275 120.400 -0.125 0.000 2.026 112 K HA -0.128 4.196 4.320 0.006 0.000 0.208 112 K C 2.105 178.667 176.600 -0.064 0.000 1.048 112 K CA 1.376 57.603 56.287 -0.101 0.000 0.929 112 K CB -0.172 32.272 32.500 -0.093 0.000 0.713 112 K HN 0.017 nan 8.250 nan 0.000 0.439 113 V N 1.554 121.421 119.914 -0.078 0.000 2.287 113 V HA -0.309 3.815 4.120 0.006 0.000 0.248 113 V C 2.389 178.418 176.094 -0.108 0.000 1.053 113 V CA 2.183 64.424 62.300 -0.098 0.000 1.027 113 V CB -0.762 30.991 31.823 -0.115 0.000 0.646 113 V HN 0.399 nan 8.190 nan 0.000 0.447 114 A N -1.313 121.455 122.820 -0.087 0.000 1.902 114 A HA -0.283 4.041 4.320 0.006 0.000 0.217 114 A C 2.250 179.806 177.584 -0.047 0.000 1.181 114 A CA 2.014 54.004 52.037 -0.078 0.000 0.623 114 A CB -0.894 18.072 19.000 -0.057 0.000 0.818 114 A HN 0.729 nan 8.150 nan 0.000 0.443 115 H N -0.402 118.592 119.070 -0.126 0.000 2.326 115 H HA -0.047 4.513 4.556 0.007 0.000 0.301 115 H C 2.359 177.621 175.328 -0.109 0.000 1.081 115 H CA 1.322 57.298 56.048 -0.120 0.000 1.334 115 H CB -0.017 29.658 29.762 -0.145 0.000 1.385 115 H HN 0.441 nan 8.280 nan 0.000 0.504 116 A N 1.304 123.993 122.820 -0.218 0.000 1.908 116 A HA -0.141 4.183 4.320 0.006 0.000 0.218 116 A C 2.688 180.124 177.584 -0.247 0.000 1.181 116 A CA 1.364 53.251 52.037 -0.251 0.000 0.627 116 A CB -0.870 18.044 19.000 -0.144 0.000 0.818 116 A HN 0.423 nan 8.150 nan 0.000 0.445 117 L N -0.951 120.150 121.223 -0.203 0.000 2.093 117 L HA -0.165 4.179 4.340 0.006 0.000 0.208 117 L C 3.054 179.815 176.870 -0.182 0.000 1.085 117 L CA 0.949 55.672 54.840 -0.195 0.000 0.755 117 L CB -0.542 41.402 42.059 -0.192 0.000 0.904 117 L HN 0.441 nan 8.230 nan 0.000 0.435 118 A N -0.475 122.239 122.820 -0.176 0.000 1.972 118 A HA -0.154 4.170 4.320 0.006 0.000 0.219 118 A C 2.064 179.548 177.584 -0.166 0.000 1.169 118 A CA 1.262 53.215 52.037 -0.139 0.000 0.635 118 A CB -0.235 18.713 19.000 -0.086 0.000 0.810 118 A HN 0.342 nan 8.150 nan 0.000 0.446 119 E N -1.282 118.765 120.200 -0.256 0.000 2.502 119 E HA 0.154 4.507 4.350 0.006 0.000 0.194 119 E C 1.152 177.645 176.600 -0.179 0.000 1.062 119 E CA 0.678 56.940 56.400 -0.231 0.000 0.867 119 E CB -0.060 29.439 29.700 -0.334 0.000 0.888 119 E HN 0.803 nan 8.360 nan 0.000 0.510 120 G N 1.269 109.961 108.800 -0.181 0.000 2.141 120 G HA2 -0.251 3.712 3.960 0.006 0.000 0.231 120 G HA3 -0.251 3.712 3.960 0.006 0.000 0.231 120 G C 0.210 174.982 174.900 -0.213 0.000 0.984 120 G CA 0.010 45.007 45.100 -0.171 0.000 0.660 120 G HN 0.179 nan 8.290 nan 0.000 0.525 121 L N 0.582 121.666 121.223 -0.231 0.000 2.421 121 L HA 0.648 4.992 4.340 0.006 0.000 0.263 121 L C 1.421 178.074 176.870 -0.362 0.000 1.122 121 L CA -0.310 54.364 54.840 -0.276 0.000 0.804 121 L CB 1.061 43.000 42.059 -0.200 0.000 1.150 121 L HN 0.199 nan 8.230 nan 0.000 0.457 122 G N 0.921 109.359 108.800 -0.603 0.000 2.476 122 G HA2 0.488 4.451 3.960 0.006 0.000 0.269 122 G HA3 0.488 4.451 3.960 0.006 0.000 0.269 122 G C -0.838 173.953 174.900 -0.182 0.000 1.195 122 G CA -0.280 44.369 45.100 -0.751 0.000 0.843 122 G HN 0.306 nan 8.290 nan 0.000 0.545 123 V N 2.052 121.989 119.914 0.038 0.000 2.588 123 V HA 0.376 4.500 4.120 0.006 0.000 0.304 123 V C -0.206 176.032 176.094 0.240 0.000 1.042 123 V CA -0.559 61.823 62.300 0.137 0.000 0.877 123 V CB 1.845 33.657 31.823 -0.019 0.000 0.996 123 V HN 0.629 nan 8.190 nan 0.000 0.425 124 I N 4.224 124.910 120.570 0.194 0.000 2.337 124 I HA 0.599 4.773 4.170 0.006 0.000 0.285 124 I C 0.461 176.593 176.117 0.025 0.000 1.041 124 I CA -0.241 61.091 61.300 0.052 0.000 1.199 124 I CB 1.331 39.343 38.000 0.019 0.000 1.370 124 I HN 0.689 nan 8.210 nan 0.000 0.470 125 A N 6.153 128.972 122.820 -0.003 0.000 2.276 125 A HA 0.596 4.920 4.320 0.006 0.000 0.316 125 A C -0.460 177.113 177.584 -0.019 0.000 1.229 125 A CA -0.359 51.670 52.037 -0.013 0.000 0.851 125 A CB 0.472 19.454 19.000 -0.029 0.000 1.165 125 A HN 0.758 nan 8.150 nan 0.000 0.513 126 C N 3.328 122.614 119.300 -0.023 0.000 2.341 126 C HA 0.771 5.235 4.460 0.006 0.000 0.338 126 C C 0.326 175.282 174.990 -0.057 0.000 1.257 126 C CA -0.457 58.531 59.018 -0.052 0.000 1.883 126 C CB -0.500 27.193 27.740 -0.078 0.000 2.334 126 C HN 0.773 nan 8.230 nan 0.000 0.524 127 I N 0.531 121.074 120.570 -0.044 0.000 3.074 127 I HA 1.030 5.204 4.170 0.006 0.000 0.310 127 I C -0.216 175.908 176.117 0.011 0.000 1.153 127 I CA -0.484 60.811 61.300 -0.008 0.000 0.993 127 I CB 2.325 40.336 38.000 0.017 0.000 1.237 127 I HN 0.822 nan 8.210 nan 0.000 0.443 128 G N 2.313 111.142 108.800 0.049 0.000 2.358 128 G HA2 0.336 4.300 3.960 0.006 0.000 0.301 128 G HA3 0.336 4.300 3.960 0.006 0.000 0.301 128 G C -1.943 173.003 174.900 0.076 0.000 1.539 128 G CA -0.632 44.506 45.100 0.065 0.000 0.893 128 G HN 0.999 nan 8.290 nan 0.000 0.636 129 E N 0.831 121.106 120.200 0.125 0.000 2.227 129 E HA 0.550 4.904 4.350 0.006 0.000 0.268 129 E C -0.437 176.243 176.600 0.134 0.000 0.990 129 E CA -0.493 55.986 56.400 0.133 0.000 0.856 129 E CB 1.807 31.617 29.700 0.183 0.000 1.159 129 E HN 0.495 nan 8.360 nan 0.000 0.401 130 K N 0.926 121.391 120.400 0.108 0.000 2.098 130 K HA 0.151 4.475 4.320 0.006 0.000 0.244 130 K C 1.056 177.803 176.600 0.246 0.000 1.014 130 K CA -0.723 55.635 56.287 0.119 0.000 0.917 130 K CB 0.790 33.278 32.500 -0.021 0.000 1.072 130 K HN 0.283 nan 8.250 nan 0.000 0.477 131 L N 2.312 123.679 121.223 0.240 0.000 1.989 131 L HA -0.238 4.106 4.340 0.006 0.000 0.211 131 L C 1.967 178.825 176.870 -0.019 0.000 1.071 131 L CA 2.092 56.960 54.840 0.047 0.000 0.749 131 L CB -0.657 41.394 42.059 -0.014 0.000 0.890 131 L HN 0.877 nan 8.230 nan 0.000 0.431 132 D N -1.255 119.144 120.400 -0.002 0.000 2.178 132 D HA -0.255 4.389 4.640 0.006 0.000 0.201 132 D C 1.656 177.955 176.300 -0.002 0.000 0.980 132 D CA 1.579 55.571 54.000 -0.015 0.000 0.842 132 D CB -0.338 40.455 40.800 -0.012 0.000 0.948 132 D HN 0.601 nan 8.370 nan 0.000 0.472 133 E N 0.307 120.520 120.200 0.023 0.000 2.047 133 E HA -0.180 4.173 4.350 0.006 0.000 0.191 133 E C 2.301 178.920 176.600 0.031 0.000 0.987 133 E CA 1.047 57.466 56.400 0.031 0.000 0.799 133 E CB -0.080 29.651 29.700 0.050 0.000 0.752 133 E HN 0.184 nan 8.360 nan 0.000 0.449 134 R N 1.733 122.265 120.500 0.053 0.000 2.083 134 R HA -0.167 4.177 4.340 0.006 0.000 0.237 134 R C 1.758 178.040 176.300 -0.030 0.000 1.137 134 R CA 1.821 57.943 56.100 0.037 0.000 0.951 134 R CB -0.149 30.186 30.300 0.058 0.000 0.851 134 R HN 0.121 nan 8.270 nan 0.000 0.434 135 E N -0.507 119.656 120.200 -0.061 0.000 2.274 135 E HA -0.061 4.293 4.350 0.006 0.000 0.194 135 E C 1.487 178.063 176.600 -0.039 0.000 0.996 135 E CA 0.863 57.222 56.400 -0.068 0.000 0.840 135 E CB 0.050 29.698 29.700 -0.087 0.000 0.772 135 E HN 0.550 nan 8.360 nan 0.000 0.491 136 A N 0.178 122.983 122.820 -0.024 0.000 2.251 136 A HA 0.255 4.579 4.320 0.006 0.000 0.209 136 A C 1.631 179.209 177.584 -0.011 0.000 1.187 136 A CA 0.761 52.789 52.037 -0.014 0.000 0.823 136 A CB -0.099 18.896 19.000 -0.008 0.000 0.846 136 A HN 0.300 nan 8.150 nan 0.000 0.486 137 G N -0.124 108.668 108.800 -0.012 0.000 2.132 137 G HA2 -0.241 3.723 3.960 0.006 0.000 0.234 137 G HA3 -0.241 3.723 3.960 0.006 0.000 0.234 137 G C 0.493 175.384 174.900 -0.014 0.000 0.989 137 G CA 0.352 45.445 45.100 -0.012 0.000 0.676 137 G HN 1.315 nan 8.290 nan 0.000 0.522 138 I N -3.033 117.530 120.570 -0.012 0.000 3.856 138 I HA 0.370 4.544 4.170 0.006 0.000 0.330 138 I C 1.579 177.672 176.117 -0.040 0.000 1.546 138 I CA 0.366 61.652 61.300 -0.024 0.000 1.132 138 I CB -0.060 37.935 38.000 -0.009 0.000 1.157 138 I HN -0.104 nan 8.210 nan 0.000 0.440 139 T N 1.170 115.706 114.554 -0.031 0.000 2.624 139 T HA -0.231 4.123 4.350 0.006 0.000 0.268 139 T C 1.617 176.211 174.700 -0.176 0.000 1.041 139 T CA 2.475 64.552 62.100 -0.037 0.000 1.159 139 T CB -0.192 68.683 68.868 0.012 0.000 0.863 139 T HN 0.552 nan 8.240 nan 0.000 0.434 140 E N 0.485 120.517 120.200 -0.279 0.000 2.038 140 E HA -0.188 4.166 4.350 0.006 0.000 0.195 140 E C 2.404 178.615 176.600 -0.649 0.000 1.000 140 E CA 1.150 57.171 56.400 -0.632 0.000 0.803 140 E CB -0.118 29.279 29.700 -0.505 0.000 0.750 140 E HN 0.353 nan 8.360 nan 0.000 0.448 141 K N 0.633 120.871 120.400 -0.269 0.000 2.020 141 K HA -0.189 4.135 4.320 0.006 0.000 0.212 141 K C 2.112 178.671 176.600 -0.068 0.000 1.050 141 K CA 1.573 57.805 56.287 -0.092 0.000 0.929 141 K CB -0.169 32.321 32.500 -0.016 0.000 0.714 141 K HN 0.016 nan 8.250 nan 0.000 0.443 142 V N 1.370 121.239 119.914 -0.075 0.000 2.295 142 V HA -0.243 3.881 4.120 0.006 0.000 0.246 142 V C 2.429 178.493 176.094 -0.050 0.000 1.049 142 V CA 1.932 64.213 62.300 -0.031 0.000 1.024 142 V CB -0.427 31.398 31.823 0.002 0.000 0.648 142 V HN 0.437 nan 8.190 nan 0.000 0.447 143 V N -2.770 117.075 119.914 -0.114 0.000 2.548 143 V HA -0.177 3.947 4.120 0.006 0.000 0.249 143 V C 2.210 178.252 176.094 -0.087 0.000 1.055 143 V CA 1.686 63.925 62.300 -0.100 0.000 1.065 143 V CB -1.110 30.637 31.823 -0.128 0.000 0.681 143 V HN 0.454 nan 8.190 nan 0.000 0.462 144 F N 1.360 121.141 119.950 -0.282 0.000 2.146 144 F HA -0.094 4.438 4.527 0.007 0.000 0.298 144 F C 2.736 178.305 175.800 -0.385 0.000 1.096 144 F CA 1.619 59.318 58.000 -0.502 0.000 1.275 144 F CB -0.089 38.743 39.000 -0.280 0.000 1.008 144 F HN 0.287 nan 8.300 nan 0.000 0.480 145 E N 0.818 121.029 120.200 0.018 0.000 2.077 145 E HA -0.252 4.102 4.350 0.006 0.000 0.193 145 E C 1.966 178.541 176.600 -0.042 0.000 0.989 145 E CA 1.367 57.772 56.400 0.009 0.000 0.800 145 E CB -0.122 29.599 29.700 0.036 0.000 0.746 145 E HN 0.501 nan 8.360 nan 0.000 0.452 146 Q N -0.299 119.465 119.800 -0.060 0.000 2.119 146 Q HA -0.084 4.260 4.340 0.006 0.000 0.201 146 Q C 2.207 178.139 176.000 -0.113 0.000 0.972 146 Q CA 1.801 57.566 55.803 -0.062 0.000 0.847 146 Q CB 0.077 28.791 28.738 -0.040 0.000 0.903 146 Q HN 0.274 nan 8.270 nan 0.000 0.433 147 T N 1.101 115.521 114.554 -0.223 0.000 2.821 147 T HA -0.134 4.220 4.350 0.006 0.000 0.267 147 T C 1.686 176.189 174.700 -0.328 0.000 1.046 147 T CA 1.136 63.033 62.100 -0.338 0.000 1.139 147 T CB -0.062 68.424 68.868 -0.637 0.000 0.871 147 T HN 0.216 nan 8.240 nan 0.000 0.454 148 K N 1.100 121.302 120.400 -0.330 0.000 2.097 148 K HA -0.014 4.310 4.320 0.006 0.000 0.206 148 K C 2.473 179.115 176.600 0.070 0.000 1.049 148 K CA 1.157 57.449 56.287 0.008 0.000 0.933 148 K CB -0.286 32.304 32.500 0.151 0.000 0.717 148 K HN 0.270 nan 8.250 nan 0.000 0.442 149 A N 1.091 123.917 122.820 0.010 0.000 1.972 149 A HA -0.133 4.191 4.320 0.006 0.000 0.219 149 A C 2.010 179.597 177.584 0.004 0.000 1.169 149 A CA 1.379 53.424 52.037 0.013 0.000 0.635 149 A CB -0.434 18.562 19.000 -0.006 0.000 0.810 149 A HN 0.340 nan 8.150 nan 0.000 0.446 150 I N -0.670 119.896 120.570 -0.008 0.000 2.235 150 I HA -0.163 4.011 4.170 0.006 0.000 0.241 150 I C 2.947 179.063 176.117 -0.001 0.000 1.085 150 I CA 0.940 62.223 61.300 -0.028 0.000 1.378 150 I CB -0.330 37.647 38.000 -0.038 0.000 1.076 150 I HN 0.305 nan 8.210 nan 0.000 0.415 151 A N 0.245 123.150 122.820 0.143 0.000 1.972 151 A HA -0.239 4.085 4.320 0.006 0.000 0.219 151 A C 1.813 179.548 177.584 0.251 0.000 1.169 151 A CA 1.989 54.243 52.037 0.362 0.000 0.635 151 A CB -0.594 18.822 19.000 0.693 0.000 0.810 151 A HN 0.348 nan 8.150 nan 0.000 0.446 152 D N -0.050 120.456 120.400 0.178 0.000 2.350 152 D HA -0.043 4.601 4.640 0.006 0.000 0.216 152 D C 0.777 177.107 176.300 0.049 0.000 0.968 152 D CA 0.588 54.662 54.000 0.123 0.000 0.894 152 D CB -0.137 40.724 40.800 0.103 0.000 0.909 152 D HN 0.429 nan 8.370 nan 0.000 0.520 153 N N -0.159 118.540 118.700 -0.001 0.000 2.204 153 N HA 0.054 4.798 4.740 0.006 0.000 0.219 153 N C -0.689 174.742 175.510 -0.132 0.000 1.151 153 N CA 0.048 53.064 53.050 -0.057 0.000 0.867 153 N CB 2.131 40.581 38.487 -0.062 0.000 1.043 153 N HN -0.062 nan 8.380 nan 0.000 0.516 154 V N 1.518 121.321 119.914 -0.185 0.000 2.357 154 V HA 0.241 4.364 4.120 0.006 0.000 0.284 154 V C 0.994 176.946 176.094 -0.237 0.000 1.018 154 V CA -0.500 61.566 62.300 -0.389 0.000 0.841 154 V CB 2.157 33.394 31.823 -0.977 0.000 0.991 154 V HN -0.021 nan 8.190 nan 0.000 0.437 155 K N 1.758 122.051 120.400 -0.178 0.000 2.202 155 K HA 0.107 4.431 4.320 0.006 0.000 0.201 155 K C 0.123 176.697 176.600 -0.043 0.000 1.051 155 K CA 0.490 56.737 56.287 -0.067 0.000 0.977 155 K CB 0.356 32.826 32.500 -0.049 0.000 0.792 155 K HN 0.632 nan 8.250 nan 0.000 0.469 156 D N -1.056 119.266 120.400 -0.130 0.000 2.505 156 D HA 0.105 4.749 4.640 0.006 0.000 0.250 156 D C -0.494 175.739 176.300 -0.113 0.000 1.164 156 D CA -0.612 53.359 54.000 -0.049 0.000 0.870 156 D CB 0.570 41.339 40.800 -0.051 0.000 1.160 156 D HN -0.042 nan 8.370 nan 0.000 0.549 157 W N 2.245 123.540 121.300 -0.007 0.000 3.180 157 W HA 0.021 4.685 4.660 0.008 0.000 0.254 157 W C 2.284 178.800 176.519 -0.004 0.000 1.318 157 W CA 0.395 57.740 57.345 -0.001 0.000 1.608 157 W CB 0.103 29.570 29.460 0.012 0.000 1.124 157 W HN 0.495 nan 8.180 nan 0.000 0.694 158 S N -0.187 115.601 115.700 0.147 0.000 2.447 158 S HA -0.084 4.390 4.470 0.006 0.000 0.233 158 S C 1.426 176.061 174.600 0.057 0.000 1.006 158 S CA 0.829 59.089 58.200 0.100 0.000 0.957 158 S CB -0.120 63.112 63.200 0.054 0.000 0.773 158 S HN 0.097 nan 8.310 nan 0.000 0.507 159 K N 1.300 121.691 120.400 -0.014 0.000 2.514 159 K HA 0.409 4.733 4.320 0.006 0.000 0.207 159 K C -0.804 175.769 176.600 -0.046 0.000 1.035 159 K CA -0.040 56.188 56.287 -0.099 0.000 1.113 159 K CB 1.126 33.488 32.500 -0.231 0.000 0.846 159 K HN 0.264 nan 8.250 nan 0.000 0.491 160 V N 1.424 121.363 119.914 0.041 0.000 2.513 160 V HA 0.364 4.487 4.120 0.006 0.000 0.299 160 V C -0.139 176.024 176.094 0.115 0.000 1.035 160 V CA -0.914 61.416 62.300 0.050 0.000 0.889 160 V CB 2.247 34.018 31.823 -0.086 0.000 0.988 160 V HN -0.187 nan 8.190 nan 0.000 0.440 161 V N 6.047 125.987 119.914 0.043 0.000 2.487 161 V HA 0.459 4.583 4.120 0.006 0.000 0.298 161 V C -0.263 175.786 176.094 -0.075 0.000 1.028 161 V CA -0.506 61.719 62.300 -0.125 0.000 0.860 161 V CB 1.809 33.314 31.823 -0.530 0.000 0.991 161 V HN 0.643 nan 8.190 nan 0.000 0.427 162 L N 4.312 125.515 121.223 -0.034 0.000 2.292 162 L HA 0.744 5.088 4.340 0.006 0.000 0.284 162 L C 0.436 177.267 176.870 -0.065 0.000 1.065 162 L CA -0.225 54.605 54.840 -0.018 0.000 0.806 162 L CB 1.450 43.522 42.059 0.022 0.000 1.175 162 L HN 0.743 nan 8.230 nan 0.000 0.431 163 A N 3.655 126.447 122.820 -0.048 0.000 2.285 163 A HA 0.371 4.695 4.320 0.006 0.000 0.310 163 A C -1.242 176.329 177.584 -0.022 0.000 1.266 163 A CA -0.395 51.616 52.037 -0.044 0.000 0.832 163 A CB 0.407 19.377 19.000 -0.050 0.000 1.163 163 A HN 0.560 nan 8.150 nan 0.000 0.499 164 Y N 2.362 122.585 120.300 -0.128 0.000 2.452 164 Y HA 0.436 4.990 4.550 0.006 0.000 0.348 164 Y C -0.165 175.648 175.900 -0.145 0.000 0.985 164 Y CA -0.463 57.575 58.100 -0.103 0.000 1.214 164 Y CB 0.641 39.058 38.460 -0.071 0.000 1.136 164 Y HN 0.661 nan 8.280 nan 0.000 0.523 165 E N 8.863 128.609 120.200 -0.756 0.000 2.402 165 E HA 0.248 4.602 4.350 0.006 0.000 0.244 165 E C -2.775 173.320 176.600 -0.840 0.000 0.945 165 E CA -2.256 53.651 56.400 -0.822 0.000 0.774 165 E CB 1.212 30.595 29.700 -0.528 0.000 1.296 165 E HN 0.472 nan 8.360 nan 0.000 0.414 166 P HA -0.059 nan 4.420 nan 0.000 0.264 166 P C 1.061 177.875 177.300 -0.811 0.000 1.193 166 P CA -0.012 62.524 63.100 -0.940 0.000 0.763 166 P CB 0.938 31.754 31.700 -1.473 0.000 0.810 167 V N 3.872 123.499 119.914 -0.477 0.000 2.407 167 V HA -0.190 3.934 4.120 0.006 0.000 0.248 167 V C 1.976 177.951 176.094 -0.198 0.000 1.055 167 V CA 1.681 63.824 62.300 -0.263 0.000 1.049 167 V CB -1.317 30.420 31.823 -0.143 0.000 0.662 167 V HN 0.724 nan 8.190 nan 0.000 0.455 168 W N 0.549 121.815 121.300 -0.056 0.000 2.525 168 W HA 0.145 4.808 4.660 0.006 0.000 0.259 168 W C 1.837 178.349 176.519 -0.011 0.000 1.253 168 W CA 0.813 58.140 57.345 -0.030 0.000 1.262 168 W CB -0.755 28.696 29.460 -0.014 0.000 1.122 168 W HN 0.313 nan 8.180 nan 0.000 0.607 169 A N 0.843 123.453 122.820 -0.349 0.000 2.267 169 A HA 0.254 4.578 4.320 0.006 0.000 0.213 169 A C 0.813 178.309 177.584 -0.146 0.000 1.192 169 A CA -0.198 51.706 52.037 -0.222 0.000 0.851 169 A CB -0.487 18.221 19.000 -0.486 0.000 0.881 169 A HN 0.173 nan 8.150 nan 0.000 0.494 170 I N 0.620 121.093 120.570 -0.161 0.000 2.363 170 I HA 0.346 4.520 4.170 0.006 0.000 0.292 170 I C 1.482 177.588 176.117 -0.018 0.000 1.075 170 I CA 0.786 62.028 61.300 -0.098 0.000 1.333 170 I CB 0.494 38.431 38.000 -0.104 0.000 1.415 170 I HN 0.400 nan 8.210 nan 0.000 0.502 171 G N 4.113 112.913 108.800 -0.001 0.000 2.189 171 G HA2 -0.350 3.614 3.960 0.006 0.000 0.267 171 G HA3 -0.350 3.614 3.960 0.006 0.000 0.267 171 G C 0.832 175.749 174.900 0.029 0.000 0.975 171 G CA 0.840 45.952 45.100 0.020 0.000 0.644 171 G HN 0.684 nan 8.290 nan 0.000 0.537 172 T N -2.948 111.629 114.554 0.039 0.000 3.022 172 T HA 0.443 4.797 4.350 0.006 0.000 0.250 172 T C 2.445 177.182 174.700 0.063 0.000 1.060 172 T CA 1.555 63.690 62.100 0.058 0.000 1.013 172 T CB 0.455 69.377 68.868 0.091 0.000 0.982 172 T HN 2.109 nan 8.240 nan 0.000 0.508 173 G N 1.953 110.788 108.800 0.060 0.000 2.184 173 G HA2 -0.276 3.688 3.960 0.006 0.000 0.264 173 G HA3 -0.276 3.688 3.960 0.006 0.000 0.264 173 G C 0.118 175.074 174.900 0.095 0.000 0.975 173 G CA 0.209 45.347 45.100 0.064 0.000 0.642 173 G HN 0.600 nan 8.290 nan 0.000 0.536 174 K N 0.937 121.420 120.400 0.138 0.000 2.180 174 K HA 0.483 4.807 4.320 0.006 0.000 0.250 174 K C 0.456 177.217 176.600 0.269 0.000 1.135 174 K CA -0.386 56.031 56.287 0.217 0.000 1.037 174 K CB 1.669 34.349 32.500 0.300 0.000 1.624 174 K HN 0.186 nan 8.250 nan 0.000 0.382 175 V N 2.173 122.205 119.914 0.196 0.000 2.811 175 V HA 0.221 4.345 4.120 0.006 0.000 0.302 175 V C 0.216 176.462 176.094 0.254 0.000 1.063 175 V CA -0.302 62.116 62.300 0.196 0.000 1.088 175 V CB 0.800 32.701 31.823 0.131 0.000 0.982 175 V HN 0.773 nan 8.190 nan 0.000 0.485 176 A N 4.906 127.861 122.820 0.225 0.000 2.483 176 A HA 0.478 4.802 4.320 0.006 0.000 0.238 176 A C 0.707 178.328 177.584 0.061 0.000 1.070 176 A CA 0.416 52.590 52.037 0.228 0.000 0.770 176 A CB -0.093 18.986 19.000 0.131 0.000 1.008 176 A HN 1.364 nan 8.150 nan 0.000 0.497 177 T N 0.406 115.020 114.554 0.101 0.000 2.860 177 T HA 0.318 4.672 4.350 0.006 0.000 0.299 177 T C -1.760 172.926 174.700 -0.024 0.000 1.045 177 T CA -0.950 61.171 62.100 0.035 0.000 1.071 177 T CB 0.421 69.319 68.868 0.049 0.000 0.985 177 T HN 0.377 nan 8.240 nan 0.000 0.537 178 P HA -0.122 nan 4.420 nan 0.000 0.216 178 P C 1.439 178.721 177.300 -0.031 0.000 1.150 178 P CA 1.179 64.249 63.100 -0.050 0.000 0.843 178 P CB 0.017 31.706 31.700 -0.017 0.000 0.787 179 Q N -0.935 118.866 119.800 0.001 0.000 2.187 179 Q HA -0.076 4.268 4.340 0.006 0.000 0.199 179 Q C 2.298 178.320 176.000 0.037 0.000 0.957 179 Q CA 1.209 57.022 55.803 0.016 0.000 0.857 179 Q CB -0.715 28.035 28.738 0.021 0.000 0.929 179 Q HN 0.396 nan 8.270 nan 0.000 0.453 180 Q N -0.194 119.644 119.800 0.063 0.000 2.050 180 Q HA -0.100 4.244 4.340 0.006 0.000 0.202 180 Q C 2.053 178.138 176.000 0.141 0.000 0.980 180 Q CA 1.388 57.269 55.803 0.130 0.000 0.840 180 Q CB -0.222 28.650 28.738 0.224 0.000 0.898 180 Q HN 0.442 nan 8.270 nan 0.000 0.424 181 A N 0.750 123.606 122.820 0.060 0.000 1.873 181 A HA -0.264 4.060 4.320 0.006 0.000 0.215 181 A C 2.036 179.609 177.584 -0.017 0.000 1.186 181 A CA 1.701 53.762 52.037 0.039 0.000 0.616 181 A CB -0.634 18.186 19.000 -0.301 0.000 0.823 181 A HN 0.297 nan 8.150 nan 0.000 0.442 182 Q N 0.319 120.084 119.800 -0.059 0.000 2.096 182 Q HA -0.224 4.119 4.340 0.006 0.000 0.204 182 Q C 1.910 177.946 176.000 0.060 0.000 0.982 182 Q CA 2.406 58.200 55.803 -0.015 0.000 0.850 182 Q CB -0.440 28.299 28.738 0.002 0.000 0.901 182 Q HN 0.756 nan 8.270 nan 0.000 0.422 183 E N -0.972 119.261 120.200 0.055 0.000 2.049 183 E HA -0.202 4.152 4.350 0.006 0.000 0.198 183 E C 1.790 178.417 176.600 0.045 0.000 1.007 183 E CA 1.957 58.389 56.400 0.052 0.000 0.809 183 E CB -0.083 29.644 29.700 0.045 0.000 0.749 183 E HN 0.322 nan 8.360 nan 0.000 0.450 184 V N 0.923 120.844 119.914 0.013 0.000 2.358 184 V HA -0.221 3.902 4.120 0.006 0.000 0.246 184 V C 2.230 178.309 176.094 -0.025 0.000 1.047 184 V CA 2.017 64.239 62.300 -0.131 0.000 1.035 184 V CB -0.732 30.768 31.823 -0.539 0.000 0.658 184 V HN 0.409 nan 8.190 nan 0.000 0.452 185 H N 0.464 119.492 119.070 -0.069 0.000 2.389 185 H HA -0.161 4.398 4.556 0.005 0.000 0.299 185 H C 2.423 177.779 175.328 0.046 0.000 1.081 185 H CA 1.714 57.766 56.048 0.007 0.000 1.345 185 H CB 0.208 30.006 29.762 0.061 0.000 1.393 185 H HN 0.690 nan 8.280 nan 0.000 0.520 186 E N 1.674 121.987 120.200 0.187 0.000 2.152 186 E HA -0.112 4.241 4.350 0.006 0.000 0.192 186 E C 1.795 178.482 176.600 0.145 0.000 0.983 186 E CA 0.652 57.142 56.400 0.150 0.000 0.818 186 E CB -0.040 29.737 29.700 0.128 0.000 0.758 186 E HN 0.320 nan 8.360 nan 0.000 0.467 187 K N 0.754 121.246 120.400 0.153 0.000 2.057 187 K HA -0.053 4.271 4.320 0.006 0.000 0.206 187 K C 2.279 179.083 176.600 0.341 0.000 1.050 187 K CA 1.268 57.704 56.287 0.249 0.000 0.935 187 K CB -0.145 32.487 32.500 0.220 0.000 0.715 187 K HN 0.166 nan 8.250 nan 0.000 0.439 188 L N 0.501 121.867 121.223 0.239 0.000 2.046 188 L HA -0.197 4.147 4.340 0.006 0.000 0.208 188 L C 2.723 179.685 176.870 0.153 0.000 1.077 188 L CA 1.268 56.221 54.840 0.189 0.000 0.747 188 L CB -0.328 41.740 42.059 0.014 0.000 0.896 188 L HN 0.185 nan 8.230 nan 0.000 0.432 189 R N -0.075 120.491 120.500 0.110 0.000 2.096 189 R HA -0.132 4.212 4.340 0.006 0.000 0.235 189 R C 2.239 178.583 176.300 0.074 0.000 1.127 189 R CA 1.316 57.460 56.100 0.074 0.000 0.968 189 R CB -0.395 29.950 30.300 0.074 0.000 0.861 189 R HN 0.414 nan 8.270 nan 0.000 0.440 190 G N -0.478 108.386 108.800 0.107 0.000 2.408 190 G HA2 -0.299 3.665 3.960 0.006 0.000 0.217 190 G HA3 -0.299 3.665 3.960 0.006 0.000 0.217 190 G C 1.140 176.079 174.900 0.066 0.000 1.150 190 G CA 0.482 45.630 45.100 0.081 0.000 0.776 190 G HN 0.541 nan 8.290 nan 0.000 0.542 191 W N 1.015 122.237 121.300 -0.131 0.000 2.381 191 W HA 0.049 4.712 4.660 0.006 0.000 0.301 191 W C 2.281 178.733 176.519 -0.112 0.000 1.205 191 W CA 0.943 58.128 57.345 -0.267 0.000 1.285 191 W CB -0.124 28.917 29.460 -0.699 0.000 1.133 191 W HN 0.109 nan 8.180 nan 0.000 0.521 192 L N 0.738 122.079 121.223 0.197 0.000 2.083 192 L HA -0.238 4.106 4.340 0.006 0.000 0.209 192 L C 2.629 179.394 176.870 -0.175 0.000 1.083 192 L CA 1.728 56.561 54.840 -0.012 0.000 0.752 192 L CB -0.910 41.091 42.059 -0.097 0.000 0.899 192 L HN -0.033 nan 8.230 nan 0.000 0.433 193 K N 0.113 120.439 120.400 -0.123 0.000 2.026 193 K HA -0.179 4.145 4.320 0.006 0.000 0.208 193 K C 2.261 178.741 176.600 -0.201 0.000 1.048 193 K CA 1.831 58.034 56.287 -0.139 0.000 0.929 193 K CB 0.018 32.468 32.500 -0.084 0.000 0.713 193 K HN 0.366 nan 8.250 nan 0.000 0.439 194 S N -1.141 114.409 115.700 -0.250 0.000 2.470 194 S HA -0.041 4.433 4.470 0.006 0.000 0.225 194 S C 1.238 175.466 174.600 -0.621 0.000 1.006 194 S CA 0.511 58.477 58.200 -0.389 0.000 0.934 194 S CB -0.178 62.778 63.200 -0.406 0.000 0.778 194 S HN 0.422 nan 8.310 nan 0.000 0.517 195 H N -0.510 118.168 119.070 -0.653 0.000 2.740 195 H HA 0.491 5.050 4.556 0.006 0.000 0.265 195 H C 1.237 176.298 175.328 -0.446 0.000 0.978 195 H CA 0.567 56.179 56.048 -0.728 0.000 1.198 195 H CB 0.720 29.569 29.762 -1.521 0.000 1.467 195 H HN 0.260 nan 8.280 nan 0.000 0.511 196 V N -1.279 118.471 119.914 -0.274 0.000 4.213 196 V HA 0.321 4.444 4.120 0.006 0.000 0.179 196 V C 0.175 176.156 176.094 -0.188 0.000 1.148 196 V CA 0.496 62.677 62.300 -0.199 0.000 1.346 196 V CB 0.732 32.366 31.823 -0.315 0.000 1.703 196 V HN 0.360 nan 8.190 nan 0.000 0.525 197 S N -1.282 114.288 115.700 -0.217 0.000 2.595 197 S HA 0.292 4.766 4.470 0.006 0.000 0.270 197 S C -0.119 174.391 174.600 -0.151 0.000 1.145 197 S CA 0.159 58.264 58.200 -0.160 0.000 0.825 197 S CB 1.510 64.639 63.200 -0.117 0.000 1.107 197 S HN 0.361 nan 8.310 nan 0.000 0.461 198 D N 1.112 121.447 120.400 -0.109 0.000 2.117 198 D HA -0.001 4.643 4.640 0.006 0.000 0.197 198 D C 2.125 178.380 176.300 -0.075 0.000 0.987 198 D CA 2.038 55.987 54.000 -0.083 0.000 0.829 198 D CB -0.300 40.464 40.800 -0.060 0.000 0.961 198 D HN 0.749 nan 8.370 nan 0.000 0.460 199 A N -0.278 122.501 122.820 -0.069 0.000 1.933 199 A HA -0.126 4.198 4.320 0.006 0.000 0.218 199 A C 2.389 179.930 177.584 -0.073 0.000 1.175 199 A CA 1.410 53.416 52.037 -0.052 0.000 0.628 199 A CB -0.690 18.290 19.000 -0.034 0.000 0.814 199 A HN 0.242 nan 8.150 nan 0.000 0.444 200 V N -0.520 119.312 119.914 -0.138 0.000 2.488 200 V HA -0.132 3.992 4.120 0.006 0.000 0.246 200 V C 2.987 178.949 176.094 -0.220 0.000 1.046 200 V CA 1.562 63.727 62.300 -0.225 0.000 1.053 200 V CB -0.918 30.616 31.823 -0.483 0.000 0.679 200 V HN 0.604 nan 8.190 nan 0.000 0.458 201 A N 0.600 123.309 122.820 -0.185 0.000 1.933 201 A HA -0.279 4.045 4.320 0.006 0.000 0.218 201 A C 2.233 179.781 177.584 -0.060 0.000 1.175 201 A CA 1.958 53.923 52.037 -0.121 0.000 0.628 201 A CB -0.439 18.508 19.000 -0.088 0.000 0.814 201 A HN 0.736 nan 8.150 nan 0.000 0.444 202 Q N -0.306 119.467 119.800 -0.045 0.000 2.389 202 Q HA -0.033 4.311 4.340 0.006 0.000 0.204 202 Q C 1.558 177.554 176.000 -0.006 0.000 0.944 202 Q CA 1.594 57.388 55.803 -0.015 0.000 0.908 202 Q CB -0.237 28.498 28.738 -0.006 0.000 1.002 202 Q HN 0.621 nan 8.270 nan 0.000 0.493 203 S N -0.833 114.862 115.700 -0.009 0.000 2.523 203 S HA 0.147 4.621 4.470 0.006 0.000 0.217 203 S C 0.449 175.070 174.600 0.035 0.000 0.996 203 S CA -0.337 57.875 58.200 0.019 0.000 0.921 203 S CB 0.324 63.542 63.200 0.030 0.000 0.829 203 S HN 0.165 nan 8.310 nan 0.000 0.495 204 T N 3.730 118.295 114.554 0.018 0.000 2.794 204 T HA 0.415 4.769 4.350 0.006 0.000 0.296 204 T C -0.127 174.586 174.700 0.022 0.000 0.949 204 T CA -0.303 61.827 62.100 0.049 0.000 1.101 204 T CB 0.577 69.468 68.868 0.039 0.000 0.905 204 T HN 0.182 nan 8.240 nan 0.000 0.516 205 R N 2.677 123.180 120.500 0.004 0.000 2.442 205 R HA 0.364 4.708 4.340 0.006 0.000 0.291 205 R C -0.197 176.069 176.300 -0.057 0.000 1.069 205 R CA 0.053 56.128 56.100 -0.042 0.000 1.022 205 R CB 0.002 30.230 30.300 -0.120 0.000 0.976 205 R HN 0.586 nan 8.270 nan 0.000 0.443 206 I N 5.595 126.150 120.570 -0.026 0.000 2.382 206 I HA 0.345 4.519 4.170 0.006 0.000 0.285 206 I C 0.056 176.201 176.117 0.046 0.000 1.007 206 I CA -0.693 60.573 61.300 -0.058 0.000 1.142 206 I CB 0.877 38.801 38.000 -0.128 0.000 1.289 206 I HN 0.524 nan 8.210 nan 0.000 0.453 207 I N 3.047 123.631 120.570 0.024 0.000 2.648 207 I HA 0.536 4.710 4.170 0.006 0.000 0.304 207 I C -1.213 175.087 176.117 0.304 0.000 1.009 207 I CA -0.859 60.509 61.300 0.114 0.000 1.114 207 I CB 1.875 39.868 38.000 -0.012 0.000 1.293 207 I HN 0.486 nan 8.210 nan 0.000 0.449 208 Y N 3.255 123.735 120.300 0.299 0.000 2.361 208 Y HA 0.774 5.328 4.550 0.006 0.000 0.332 208 Y C -0.021 176.036 175.900 0.260 0.000 1.101 208 Y CA -0.192 58.122 58.100 0.356 0.000 1.137 208 Y CB 1.706 40.380 38.460 0.356 0.000 1.207 208 Y HN 0.868 nan 8.280 nan 0.000 0.463 209 G N 1.342 109.545 108.800 -0.995 0.000 2.660 209 G HA2 0.555 4.519 3.960 0.006 0.000 0.294 209 G HA3 0.555 4.519 3.960 0.006 0.000 0.294 209 G C -0.834 173.428 174.900 -1.063 0.000 1.369 209 G CA -0.700 43.940 45.100 -0.766 0.000 0.912 209 G HN 1.402 nan 8.290 nan 0.000 0.479 210 G N -0.561 107.935 108.800 -0.507 0.000 2.781 210 G HA2 0.410 4.374 3.960 0.006 0.000 0.468 210 G HA3 0.410 4.374 3.960 0.006 0.000 0.468 210 G C 0.321 175.188 174.900 -0.055 0.000 1.186 210 G CA 0.245 45.163 45.100 -0.303 0.000 1.220 210 G HN 1.899 nan 8.290 nan 0.000 0.564 211 S N -1.933 113.755 115.700 -0.020 0.000 3.635 211 S HA -0.219 4.255 4.470 0.006 0.000 0.328 211 S C 0.899 175.527 174.600 0.046 0.000 1.135 211 S CA 0.731 58.948 58.200 0.029 0.000 0.942 211 S CB -1.436 61.795 63.200 0.051 0.000 0.930 211 S HN 1.801 nan 8.310 nan 0.000 0.512 212 V N 2.417 122.346 119.914 0.025 0.000 2.521 212 V HA 0.495 4.619 4.120 0.006 0.000 0.286 212 V C 1.039 177.093 176.094 -0.066 0.000 1.034 212 V CA 0.724 62.989 62.300 -0.058 0.000 1.045 212 V CB 1.082 32.791 31.823 -0.188 0.000 0.974 212 V HN 0.684 nan 8.190 nan 0.000 0.480 213 T N 1.306 115.814 114.554 -0.077 0.000 2.864 213 T HA 0.555 4.908 4.350 0.006 0.000 0.289 213 T C 1.211 175.880 174.700 -0.053 0.000 1.082 213 T CA -0.027 62.051 62.100 -0.036 0.000 1.009 213 T CB 1.723 70.588 68.868 -0.007 0.000 1.234 213 T HN 0.628 nan 8.240 nan 0.000 0.526 214 G N -0.337 108.457 108.800 -0.011 0.000 2.448 214 G HA2 0.093 4.057 3.960 0.006 0.000 0.219 214 G HA3 0.093 4.057 3.960 0.006 0.000 0.219 214 G C 1.339 176.235 174.900 -0.007 0.000 1.127 214 G CA 0.672 45.770 45.100 -0.004 0.000 0.766 214 G HN 1.085 nan 8.290 nan 0.000 0.552 215 G N 1.054 109.850 108.800 -0.006 0.000 2.430 215 G HA2 -0.101 3.863 3.960 0.006 0.000 0.216 215 G HA3 -0.101 3.863 3.960 0.006 0.000 0.216 215 G C 1.436 176.333 174.900 -0.005 0.000 1.146 215 G CA 1.069 46.169 45.100 -0.001 0.000 0.793 215 G HN 0.630 nan 8.290 nan 0.000 0.537 216 N N -0.045 118.643 118.700 -0.020 0.000 2.205 216 N HA -0.023 4.721 4.740 0.006 0.000 0.201 216 N C 1.813 177.301 175.510 -0.036 0.000 1.128 216 N CA 0.704 53.742 53.050 -0.019 0.000 0.867 216 N CB -0.827 37.654 38.487 -0.011 0.000 0.996 216 N HN 0.329 nan 8.380 nan 0.000 0.503 217 C N -0.155 119.100 119.300 -0.076 0.000 2.450 217 C HA 0.210 4.674 4.460 0.006 0.000 0.279 217 C C 2.094 177.158 174.990 0.123 0.000 1.335 217 C CA 0.167 59.115 59.018 -0.117 0.000 1.749 217 C CB -0.796 26.800 27.740 -0.240 0.000 1.963 217 C HN 0.270 nan 8.230 nan 0.000 0.501 218 K N 1.306 121.751 120.400 0.075 0.000 2.057 218 K HA -0.115 4.209 4.320 0.006 0.000 0.206 218 K C 2.055 178.703 176.600 0.079 0.000 1.050 218 K CA 2.108 58.442 56.287 0.077 0.000 0.935 218 K CB -0.174 32.344 32.500 0.030 0.000 0.715 218 K HN 0.592 nan 8.250 nan 0.000 0.439 219 E N 1.015 121.252 120.200 0.062 0.000 2.107 219 E HA -0.113 4.241 4.350 0.006 0.000 0.191 219 E C 1.930 178.568 176.600 0.064 0.000 0.982 219 E CA 0.726 57.153 56.400 0.046 0.000 0.809 219 E CB -0.150 29.565 29.700 0.026 0.000 0.756 219 E HN 0.147 nan 8.360 nan 0.000 0.459 220 L N 0.591 121.880 121.223 0.110 0.000 2.017 220 L HA -0.176 4.168 4.340 0.006 0.000 0.208 220 L C 2.431 179.417 176.870 0.194 0.000 1.073 220 L CA 1.272 56.201 54.840 0.149 0.000 0.745 220 L CB -0.462 41.761 42.059 0.273 0.000 0.894 220 L HN 0.186 nan 8.230 nan 0.000 0.432 221 A N -0.438 122.570 122.820 0.313 0.000 2.015 221 A HA -0.164 4.160 4.320 0.006 0.000 0.219 221 A C 2.414 180.026 177.584 0.046 0.000 1.163 221 A CA 1.619 53.780 52.037 0.207 0.000 0.646 221 A CB -0.543 18.605 19.000 0.247 0.000 0.806 221 A HN 0.516 nan 8.150 nan 0.000 0.448 222 S N -0.840 114.881 115.700 0.034 0.000 2.562 222 S HA 0.038 4.511 4.470 0.006 0.000 0.221 222 S C 0.661 175.275 174.600 0.023 0.000 0.975 222 S CA -0.182 58.020 58.200 0.003 0.000 0.918 222 S CB -0.189 63.013 63.200 0.003 0.000 0.772 222 S HN 0.460 nan 8.310 nan 0.000 0.531 223 Q N 1.400 121.215 119.800 0.026 0.000 2.364 223 Q HA 0.131 4.474 4.340 0.006 0.000 0.267 223 Q C 0.767 176.803 176.000 0.060 0.000 0.999 223 Q CA 0.320 56.144 55.803 0.035 0.000 0.886 223 Q CB 0.392 29.123 28.738 -0.013 0.000 1.243 223 Q HN 0.653 nan 8.270 nan 0.000 0.415 224 H N 2.249 121.321 119.070 0.003 0.000 2.421 224 H HA -0.096 4.462 4.556 0.004 0.000 0.298 224 H C 0.245 175.595 175.328 0.037 0.000 1.087 224 H CA 1.922 57.980 56.048 0.018 0.000 1.330 224 H CB 0.673 30.446 29.762 0.018 0.000 1.388 224 H HN 0.566 nan 8.280 nan 0.000 0.526 225 D N -0.258 120.201 120.400 0.099 0.000 2.395 225 D HA 0.084 4.728 4.640 0.006 0.000 0.213 225 D C -0.494 175.898 176.300 0.153 0.000 1.110 225 D CA 0.089 54.155 54.000 0.110 0.000 0.835 225 D CB 1.081 42.001 40.800 0.200 0.000 0.965 225 D HN 0.084 nan 8.370 nan 0.000 0.505 226 V N 2.284 122.214 119.914 0.026 0.000 2.385 226 V HA 0.080 4.204 4.120 0.006 0.000 0.269 226 V C 0.552 176.664 176.094 0.030 0.000 1.043 226 V CA -0.153 62.140 62.300 -0.011 0.000 0.906 226 V CB 1.656 33.375 31.823 -0.174 0.000 0.995 226 V HN -0.043 nan 8.190 nan 0.000 0.467 227 D N 3.950 124.368 120.400 0.031 0.000 2.368 227 D HA 0.415 5.059 4.640 0.006 0.000 0.218 227 D C 0.842 176.937 176.300 -0.343 0.000 1.112 227 D CA 0.917 54.911 54.000 -0.009 0.000 0.834 227 D CB 1.271 42.073 40.800 0.004 0.000 0.953 227 D HN 0.796 nan 8.370 nan 0.000 0.505 228 G N -0.011 108.390 108.800 -0.666 0.000 2.320 228 G HA2 0.187 4.151 3.960 0.006 0.000 0.274 228 G HA3 0.187 4.151 3.960 0.006 0.000 0.274 228 G C -1.765 172.573 174.900 -0.935 0.000 1.324 228 G CA -1.065 43.235 45.100 -1.333 0.000 0.957 228 G HN 0.010 nan 8.290 nan 0.000 0.481 229 F N -0.973 118.907 119.950 -0.116 0.000 2.613 229 F HA 0.763 5.295 4.527 0.009 0.000 0.310 229 F C -0.381 175.450 175.800 0.052 0.000 1.085 229 F CA -0.904 57.121 58.000 0.041 0.000 0.945 229 F CB 2.189 41.243 39.000 0.090 0.000 1.298 229 F HN 0.496 nan 8.300 nan 0.000 0.455 230 L N 2.952 124.320 121.223 0.241 0.000 2.305 230 L HA 0.801 5.145 4.340 0.006 0.000 0.284 230 L C -1.218 175.721 176.870 0.116 0.000 1.013 230 L CA -0.627 54.298 54.840 0.141 0.000 0.819 230 L CB 1.341 43.435 42.059 0.059 0.000 1.227 230 L HN 0.390 nan 8.230 nan 0.000 0.417 231 V N 5.887 125.878 119.914 0.129 0.000 2.409 231 V HA 0.646 4.770 4.120 0.006 0.000 0.291 231 V C 0.704 176.815 176.094 0.028 0.000 1.020 231 V CA 0.032 62.393 62.300 0.101 0.000 0.848 231 V CB 0.900 32.858 31.823 0.225 0.000 0.990 231 V HN 0.890 nan 8.190 nan 0.000 0.430 232 G N 3.267 112.079 108.800 0.021 0.000 2.568 232 G HA2 0.243 4.207 3.960 0.006 0.000 0.212 232 G HA3 0.243 4.207 3.960 0.006 0.000 0.212 232 G C 1.442 176.348 174.900 0.011 0.000 1.821 232 G CA 0.686 45.795 45.100 0.015 0.000 0.904 232 G HN 0.888 nan 8.290 nan 0.000 0.566 233 G N 0.951 109.758 108.800 0.013 0.000 2.469 233 G HA2 -0.011 3.952 3.960 0.006 0.000 0.219 233 G HA3 -0.011 3.952 3.960 0.006 0.000 0.219 233 G C 1.931 176.831 174.900 0.001 0.000 1.150 233 G CA 1.856 46.960 45.100 0.006 0.000 0.763 233 G HN 0.836 nan 8.290 nan 0.000 0.561 234 A N 0.848 123.679 122.820 0.018 0.000 2.168 234 A HA 0.163 4.487 4.320 0.006 0.000 0.215 234 A C 2.548 180.156 177.584 0.040 0.000 1.152 234 A CA 1.876 53.940 52.037 0.045 0.000 0.716 234 A CB -0.422 18.623 19.000 0.074 0.000 0.794 234 A HN 0.725 nan 8.150 nan 0.000 0.465 235 S N -0.480 115.172 115.700 -0.079 0.000 2.522 235 S HA 0.070 4.544 4.470 0.006 0.000 0.227 235 S C 1.339 175.785 174.600 -0.256 0.000 0.986 235 S CA 0.751 58.695 58.200 -0.427 0.000 0.929 235 S CB -0.461 62.417 63.200 -0.537 0.000 0.769 235 S HN 0.458 nan 8.310 nan 0.000 0.529 236 L N 0.055 121.190 121.223 -0.146 0.000 2.592 236 L HA 0.339 4.683 4.340 0.006 0.000 0.227 236 L C 0.579 177.376 176.870 -0.121 0.000 1.127 236 L CA 0.187 54.902 54.840 -0.209 0.000 0.884 236 L CB -0.086 41.861 42.059 -0.187 0.000 1.065 236 L HN 0.144 nan 8.230 nan 0.000 0.457 237 K N -0.038 120.341 120.400 -0.034 0.000 2.281 237 K HA 0.334 4.658 4.320 0.006 0.000 0.242 237 K C -1.660 174.988 176.600 0.081 0.000 0.971 237 K CA -1.844 54.451 56.287 0.014 0.000 0.834 237 K CB 1.554 34.070 32.500 0.026 0.000 1.181 237 K HN -0.366 nan 8.250 nan 0.000 0.435 238 P HA -0.234 nan 4.420 nan 0.000 0.221 238 P C 0.647 178.013 177.300 0.111 0.000 1.145 238 P CA 1.366 64.519 63.100 0.089 0.000 0.795 238 P CB 0.125 31.856 31.700 0.053 0.000 0.775 239 E N -1.119 119.142 120.200 0.102 0.000 2.409 239 E HA -0.184 4.170 4.350 0.006 0.000 0.198 239 E C 1.729 178.417 176.600 0.146 0.000 1.024 239 E CA 0.167 56.624 56.400 0.096 0.000 0.861 239 E CB -1.044 28.698 29.700 0.069 0.000 0.788 239 E HN 0.090 nan 8.360 nan 0.000 0.521 240 F N 2.143 122.114 119.950 0.035 0.000 2.154 240 F HA -0.215 4.316 4.527 0.007 0.000 0.301 240 F C 1.948 177.785 175.800 0.062 0.000 1.087 240 F CA 1.142 59.174 58.000 0.053 0.000 1.274 240 F CB -0.298 38.748 39.000 0.076 0.000 1.009 240 F HN -0.111 nan 8.300 nan 0.000 0.485 241 V N 0.420 120.341 119.914 0.011 0.000 2.343 241 V HA -0.315 3.809 4.120 0.006 0.000 0.247 241 V C 2.158 178.218 176.094 -0.057 0.000 1.051 241 V CA 2.233 64.491 62.300 -0.069 0.000 1.036 241 V CB -0.743 31.088 31.823 0.013 0.000 0.654 241 V HN 0.254 nan 8.190 nan 0.000 0.451 242 D N -0.037 120.361 120.400 -0.004 0.000 2.182 242 D HA -0.134 4.510 4.640 0.006 0.000 0.201 242 D C 2.026 178.332 176.300 0.010 0.000 0.986 242 D CA 1.348 55.354 54.000 0.010 0.000 0.847 242 D CB -0.152 40.662 40.800 0.023 0.000 0.942 242 D HN 0.429 nan 8.370 nan 0.000 0.467 243 I N 0.555 121.117 120.570 -0.013 0.000 2.286 243 I HA -0.184 3.990 4.170 0.006 0.000 0.245 243 I C 2.388 178.559 176.117 0.090 0.000 1.104 243 I CA 0.530 61.846 61.300 0.027 0.000 1.397 243 I CB -0.085 37.921 38.000 0.010 0.000 1.072 243 I HN -0.082 nan 8.210 nan 0.000 0.417 244 I N 1.033 121.537 120.570 -0.111 0.000 2.264 244 I HA -0.294 3.880 4.170 0.006 0.000 0.248 244 I C 0.987 177.159 176.117 0.093 0.000 1.111 244 I CA 1.320 62.579 61.300 -0.068 0.000 1.382 244 I CB -0.380 37.465 38.000 -0.258 0.000 1.060 244 I HN 0.300 nan 8.210 nan 0.000 0.418 245 N N 1.104 119.837 118.700 0.055 0.000 2.466 245 N HA 0.202 4.945 4.740 0.006 0.000 0.251 245 N C 1.171 176.688 175.510 0.011 0.000 1.164 245 N CA 0.297 53.396 53.050 0.082 0.000 0.888 245 N CB 0.628 39.171 38.487 0.093 0.000 1.177 245 N HN 0.235 nan 8.380 nan 0.000 0.498 246 A N 0.574 123.404 122.820 0.017 0.000 2.066 246 A HA -0.069 4.255 4.320 0.006 0.000 0.218 246 A C 1.702 179.171 177.584 -0.191 0.000 1.157 246 A CA 0.986 53.031 52.037 0.013 0.000 0.670 246 A CB 0.054 19.227 19.000 0.288 0.000 0.804 246 A HN 0.144 nan 8.150 nan 0.000 0.453 247 K N -0.161 119.943 120.400 -0.493 0.000 2.446 247 K HA 0.157 4.481 4.320 0.006 0.000 0.203 247 K C -0.419 175.820 176.600 -0.602 0.000 1.027 247 K CA -0.001 55.917 56.287 -0.614 0.000 1.166 247 K CB 0.133 32.111 32.500 -0.870 0.000 0.869 247 K HN 0.527 nan 8.250 nan 0.000 0.504 248 H N 0.000 119.014 119.070 -0.093 0.000 2.539 248 H HA 0.000 4.559 4.556 0.005 0.000 0.296 248 H CA 0.000 56.012 56.048 -0.060 0.000 1.023 248 H CB 0.000 29.730 29.762 -0.053 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496