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 2e8b_1_A DATA FIRST_RESID 4 DATA SEQUENCE FTWRKGSLSK VNTCYVLAGG KSKRFGEDKL LYEIKGKKVI ERVYETAKSV DATA SEQUENCE FKEVYIVAKD REKFSFLNAP VVLDEFEESA SIIGLYTALK HAKEENVFVL DATA SEQUENCE SGDLPLMKKE TVLYVLENFK EPVSVAKTEK LHTLVGVYSK KLLEKIEERI DATA SEQUENCE KKGDYRIWAL LKDVGYNEVE IPEELRYTLL NMNTK 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.698 175.800 -0.170 0.000 0.967 4 F CA 0.000 57.936 58.000 -0.107 0.000 1.383 4 F CB 0.000 38.963 39.000 -0.061 0.000 1.145 5 T N 0.440 114.696 114.554 -0.497 0.000 2.852 5 T HA -0.022 4.330 4.350 0.003 0.000 0.256 5 T C 2.128 176.642 174.700 -0.310 0.000 1.038 5 T CA 2.614 64.445 62.100 -0.450 0.000 1.141 5 T CB -0.846 67.706 68.868 -0.527 0.000 0.869 5 T HN 0.767 nan 8.240 nan 0.000 0.439 6 W N 1.223 122.334 121.300 -0.316 0.000 2.292 6 W HA 0.106 4.768 4.660 0.003 0.000 0.304 6 W C 1.740 178.213 176.519 -0.076 0.000 1.228 6 W CA 1.236 58.487 57.345 -0.158 0.000 1.241 6 W CB -1.143 28.276 29.460 -0.068 0.000 1.142 6 W HN 0.748 nan 8.180 nan 0.000 0.520 7 R N 1.042 121.522 120.500 -0.033 0.000 2.468 7 R HA 0.479 4.820 4.340 0.003 0.000 0.302 7 R C -0.076 176.212 176.300 -0.020 0.000 1.041 7 R CA -0.485 55.604 56.100 -0.017 0.000 0.899 7 R CB -0.345 29.963 30.300 0.013 0.000 1.167 7 R HN 0.578 nan 8.270 nan 0.000 0.483 8 K N 0.736 121.108 120.400 -0.047 0.000 2.412 8 K HA 0.426 4.748 4.320 0.003 0.000 0.281 8 K C 1.031 177.632 176.600 0.001 0.000 1.027 8 K CA 1.097 57.358 56.287 -0.043 0.000 0.989 8 K CB 1.171 33.639 32.500 -0.054 0.000 0.935 8 K HN 1.105 nan 8.250 nan 0.000 0.475 9 G N 1.315 110.128 108.800 0.023 0.000 2.194 9 G HA2 -0.342 3.619 3.960 0.003 0.000 0.236 9 G HA3 -0.342 3.619 3.960 0.003 0.000 0.236 9 G C 0.947 175.873 174.900 0.043 0.000 0.987 9 G CA 0.535 45.660 45.100 0.042 0.000 0.635 9 G HN 0.664 nan 8.290 nan 0.000 0.520 10 S N 0.017 115.742 115.700 0.041 0.000 2.310 10 S HA 0.305 4.776 4.470 0.003 0.000 0.205 10 S C 2.060 176.688 174.600 0.046 0.000 1.020 10 S CA 1.399 59.624 58.200 0.041 0.000 0.939 10 S CB -0.389 62.835 63.200 0.040 0.000 0.919 10 S HN 0.368 nan 8.310 nan 0.000 0.501 11 L N 1.648 122.907 121.223 0.059 0.000 2.217 11 L HA 0.314 4.655 4.340 0.003 0.000 0.211 11 L C 1.356 178.264 176.870 0.064 0.000 1.107 11 L CA 0.970 55.837 54.840 0.045 0.000 0.783 11 L CB -0.542 41.535 42.059 0.031 0.000 0.919 11 L HN 0.444 nan 8.230 nan 0.000 0.442 12 S N -1.318 114.433 115.700 0.085 0.000 2.526 12 S HA 0.337 4.809 4.470 0.003 0.000 0.293 12 S C 0.695 175.361 174.600 0.110 0.000 1.092 12 S CA -0.737 57.529 58.200 0.110 0.000 0.980 12 S CB 1.040 64.319 63.200 0.130 0.000 1.048 12 S HN -0.049 nan 8.310 nan 0.000 0.483 13 K N 2.339 122.811 120.400 0.121 0.000 2.444 13 K HA 0.188 4.509 4.320 0.003 0.000 0.193 13 K C -0.046 176.626 176.600 0.120 0.000 1.024 13 K CA 0.261 56.613 56.287 0.109 0.000 1.077 13 K CB 0.001 32.565 32.500 0.105 0.000 0.833 13 K HN 0.466 nan 8.250 nan 0.000 0.517 14 V N 3.517 123.520 119.914 0.148 0.000 2.356 14 V HA 0.079 4.200 4.120 0.003 0.000 0.258 14 V C 0.808 177.074 176.094 0.287 0.000 1.065 14 V CA -0.103 62.301 62.300 0.173 0.000 0.935 14 V CB 0.409 32.344 31.823 0.187 0.000 1.061 14 V HN 0.208 nan 8.190 nan 0.000 0.484 15 N N 2.552 121.380 118.700 0.214 0.000 2.254 15 N HA 0.044 4.785 4.740 0.003 0.000 0.190 15 N C 0.768 176.404 175.510 0.210 0.000 1.107 15 N CA 0.269 53.466 53.050 0.246 0.000 0.869 15 N CB 1.100 39.668 38.487 0.135 0.000 0.983 15 N HN 0.753 nan 8.380 nan 0.000 0.487 16 T N -2.061 112.522 114.554 0.048 0.000 2.887 16 T HA 0.560 4.912 4.350 0.003 0.000 0.288 16 T C -0.599 173.819 174.700 -0.469 0.000 1.021 16 T CA -0.792 61.234 62.100 -0.123 0.000 1.000 16 T CB 2.212 71.103 68.868 0.037 0.000 1.034 16 T HN 0.025 nan 8.240 nan 0.000 0.467 17 C N 3.241 122.189 119.300 -0.587 0.000 2.698 17 C HA 0.786 5.248 4.460 0.003 0.000 0.309 17 C C -1.835 172.915 174.990 -0.400 0.000 1.186 17 C CA -0.737 57.942 59.018 -0.565 0.000 1.474 17 C CB 0.124 27.337 27.740 -0.879 0.000 2.020 17 C HN 0.952 nan 8.230 nan 0.000 0.474 18 Y N 3.837 124.131 120.300 -0.010 0.000 2.328 18 Y HA 0.525 5.077 4.550 0.003 0.000 0.336 18 Y C 0.235 176.142 175.900 0.012 0.000 0.960 18 Y CA -0.578 57.537 58.100 0.025 0.000 1.134 18 Y CB 1.681 40.125 38.460 -0.027 0.000 1.166 18 Y HN 0.467 nan 8.280 nan 0.000 0.464 19 V N 5.786 125.762 119.914 0.102 0.000 2.364 19 V HA 0.236 4.358 4.120 0.003 0.000 0.272 19 V C -0.014 176.074 176.094 -0.009 0.000 1.036 19 V CA -0.782 61.553 62.300 0.059 0.000 0.880 19 V CB 0.767 32.622 31.823 0.053 0.000 0.991 19 V HN 0.589 nan 8.190 nan 0.000 0.460 20 L N 4.709 125.926 121.223 -0.010 0.000 2.325 20 L HA 0.389 4.731 4.340 0.003 0.000 0.284 20 L C 1.243 178.055 176.870 -0.097 0.000 1.089 20 L CA -0.067 54.737 54.840 -0.059 0.000 0.836 20 L CB 0.862 42.894 42.059 -0.046 0.000 1.184 20 L HN 0.761 nan 8.230 nan 0.000 0.444 21 A N 2.893 125.594 122.820 -0.198 0.000 2.220 21 A HA 0.497 4.818 4.320 0.003 0.000 0.211 21 A C 1.201 178.749 177.584 -0.060 0.000 1.176 21 A CA 0.510 52.394 52.037 -0.255 0.000 0.834 21 A CB -0.076 18.395 19.000 -0.882 0.000 0.868 21 A HN 0.958 nan 8.150 nan 0.000 0.488 22 G N -1.613 107.160 108.800 -0.044 0.000 2.642 22 G HA2 0.188 4.150 3.960 0.003 0.000 0.231 22 G HA3 0.188 4.150 3.960 0.003 0.000 0.231 22 G C 0.619 175.567 174.900 0.079 0.000 1.338 22 G CA -0.200 44.912 45.100 0.021 0.000 0.883 22 G HN 1.327 nan 8.290 nan 0.000 0.570 23 G N -0.777 108.076 108.800 0.088 0.000 3.392 23 G HA2 0.598 4.559 3.960 0.003 0.000 0.188 23 G HA3 0.598 4.559 3.960 0.003 0.000 0.188 23 G C 0.162 175.131 174.900 0.114 0.000 1.485 23 G CA 0.158 45.323 45.100 0.108 0.000 0.943 23 G HN 0.788 nan 8.290 nan 0.000 0.627 24 K N 0.894 121.348 120.400 0.090 0.000 2.258 24 K HA 0.352 4.673 4.320 0.003 0.000 0.264 24 K C 0.096 176.722 176.600 0.043 0.000 1.007 24 K CA -0.087 56.242 56.287 0.070 0.000 0.941 24 K CB 0.890 33.438 32.500 0.080 0.000 0.966 24 K HN 0.285 nan 8.250 nan 0.000 0.480 25 S N 1.638 117.330 115.700 -0.013 0.000 2.558 25 S HA -0.055 4.417 4.470 0.003 0.000 0.293 25 S C 0.930 175.435 174.600 -0.159 0.000 1.292 25 S CA 0.017 58.155 58.200 -0.103 0.000 1.063 25 S CB 0.285 63.368 63.200 -0.196 0.000 0.831 25 S HN 0.627 nan 8.310 nan 0.000 0.499 26 K N 0.651 120.970 120.400 -0.135 0.000 2.374 26 K HA 0.277 4.598 4.320 0.003 0.000 0.202 26 K C 0.316 176.841 176.600 -0.125 0.000 1.040 26 K CA -0.494 55.777 56.287 -0.026 0.000 1.085 26 K CB 0.361 32.893 32.500 0.053 0.000 0.873 26 K HN 0.273 nan 8.250 nan 0.000 0.539 27 R N 1.114 121.404 120.500 -0.349 0.000 2.254 27 R HA 0.383 4.725 4.340 0.003 0.000 0.318 27 R C -1.486 174.483 176.300 -0.551 0.000 1.031 27 R CA -0.233 55.691 56.100 -0.294 0.000 0.905 27 R CB 0.235 30.397 30.300 -0.230 0.000 1.050 27 R HN 0.041 nan 8.270 nan 0.000 0.456 28 F N 2.332 122.266 119.950 -0.027 0.000 2.631 28 F HA 0.827 5.355 4.527 0.003 0.000 0.328 28 F C 0.805 176.606 175.800 0.002 0.000 1.067 28 F CA 0.184 58.182 58.000 -0.003 0.000 0.969 28 F CB 2.602 41.600 39.000 -0.004 0.000 1.332 28 F HN 0.772 nan 8.300 nan 0.000 0.490 29 G N 0.773 109.717 108.800 0.240 0.000 2.408 29 G HA2 -0.078 3.883 3.960 0.003 0.000 0.682 29 G HA3 -0.078 3.883 3.960 0.003 0.000 0.682 29 G C 0.071 175.041 174.900 0.117 0.000 1.303 29 G CA -0.603 44.584 45.100 0.143 0.000 0.966 29 G HN 0.597 nan 8.290 nan 0.000 0.560 30 E N -0.395 119.861 120.200 0.093 0.000 2.118 30 E HA -0.126 4.226 4.350 0.003 0.000 0.195 30 E C 0.991 177.641 176.600 0.083 0.000 0.992 30 E CA 1.457 57.903 56.400 0.076 0.000 0.804 30 E CB 0.021 29.757 29.700 0.060 0.000 0.741 30 E HN 0.470 nan 8.360 nan 0.000 0.458 31 D N 0.267 120.739 120.400 0.120 0.000 2.358 31 D HA -0.028 4.614 4.640 0.003 0.000 0.224 31 D C 1.434 177.871 176.300 0.229 0.000 1.123 31 D CA 0.156 54.244 54.000 0.147 0.000 0.833 31 D CB 0.235 41.157 40.800 0.204 0.000 0.946 31 D HN 0.306 nan 8.370 nan 0.000 0.505 32 K N 0.450 120.948 120.400 0.164 0.000 2.063 32 K HA -0.164 4.157 4.320 0.003 0.000 0.208 32 K C 1.966 178.625 176.600 0.099 0.000 1.048 32 K CA 0.639 57.006 56.287 0.134 0.000 0.928 32 K CB -0.299 32.198 32.500 -0.005 0.000 0.713 32 K HN -0.001 nan 8.250 nan 0.000 0.442 33 L N 1.768 123.016 121.223 0.042 0.000 2.042 33 L HA -0.082 4.259 4.340 0.003 0.000 0.210 33 L C 2.197 179.053 176.870 -0.023 0.000 1.076 33 L CA 1.414 56.254 54.840 -0.000 0.000 0.749 33 L CB -0.391 41.660 42.059 -0.013 0.000 0.893 33 L HN 0.276 nan 8.230 nan 0.000 0.432 34 L N -1.944 119.247 121.223 -0.054 0.000 2.042 34 L HA -0.291 4.050 4.340 0.003 0.000 0.210 34 L C 2.391 179.128 176.870 -0.222 0.000 1.076 34 L CA 1.516 56.251 54.840 -0.175 0.000 0.749 34 L CB -0.505 41.376 42.059 -0.296 0.000 0.893 34 L HN 0.303 nan 8.230 nan 0.000 0.432 35 Y N -0.128 120.156 120.300 -0.026 0.000 2.263 35 Y HA -0.179 4.372 4.550 0.002 0.000 0.292 35 Y C 2.541 178.423 175.900 -0.029 0.000 1.130 35 Y CA 1.018 59.105 58.100 -0.022 0.000 1.179 35 Y CB -0.210 38.235 38.460 -0.025 0.000 0.998 35 Y HN 0.212 nan 8.280 nan 0.000 0.532 36 E N -0.349 119.903 120.200 0.086 0.000 2.072 36 E HA -0.157 4.195 4.350 0.003 0.000 0.191 36 E C 1.897 178.487 176.600 -0.017 0.000 0.985 36 E CA 1.058 57.470 56.400 0.021 0.000 0.801 36 E CB -0.075 29.611 29.700 -0.023 0.000 0.750 36 E HN 0.321 nan 8.360 nan 0.000 0.452 37 I N 1.335 121.878 120.570 -0.045 0.000 2.233 37 I HA -0.185 3.986 4.170 0.003 0.000 0.243 37 I C 2.357 178.438 176.117 -0.060 0.000 1.093 37 I CA 1.204 62.457 61.300 -0.079 0.000 1.380 37 I CB -0.795 37.154 38.000 -0.086 0.000 1.067 37 I HN -0.007 nan 8.210 nan 0.000 0.413 38 K N 1.621 121.994 120.400 -0.045 0.000 2.097 38 K HA -0.094 4.228 4.320 0.003 0.000 0.206 38 K C 2.061 178.680 176.600 0.030 0.000 1.049 38 K CA 1.520 57.793 56.287 -0.023 0.000 0.933 38 K CB -0.863 31.607 32.500 -0.050 0.000 0.717 38 K HN 0.287 nan 8.250 nan 0.000 0.442 39 G N 0.548 109.382 108.800 0.056 0.000 2.462 39 G HA2 -0.259 3.702 3.960 0.003 0.000 0.220 39 G HA3 -0.259 3.702 3.960 0.003 0.000 0.220 39 G C 1.241 176.219 174.900 0.131 0.000 1.121 39 G CA 0.924 46.086 45.100 0.102 0.000 0.758 39 G HN 0.375 nan 8.290 nan 0.000 0.559 40 K N 0.117 120.563 120.400 0.076 0.000 2.103 40 K HA 0.020 4.342 4.320 0.003 0.000 0.204 40 K C 2.470 179.179 176.600 0.183 0.000 1.052 40 K CA 0.776 57.131 56.287 0.113 0.000 0.945 40 K CB -0.021 32.324 32.500 -0.259 0.000 0.722 40 K HN 0.026 nan 8.250 nan 0.000 0.443 41 K N 0.795 121.247 120.400 0.087 0.000 2.097 41 K HA -0.051 4.271 4.320 0.003 0.000 0.205 41 K C 2.152 178.829 176.600 0.128 0.000 1.050 41 K CA 0.798 57.147 56.287 0.102 0.000 0.938 41 K CB -0.353 32.175 32.500 0.047 0.000 0.718 41 K HN -0.018 nan 8.250 nan 0.000 0.442 42 V N 1.962 121.949 119.914 0.121 0.000 2.261 42 V HA -0.200 3.921 4.120 0.003 0.000 0.246 42 V C 2.377 178.556 176.094 0.142 0.000 1.047 42 V CA 1.508 63.878 62.300 0.118 0.000 1.015 42 V CB -0.349 31.540 31.823 0.110 0.000 0.642 42 V HN 0.238 nan 8.190 nan 0.000 0.446 43 I N -0.202 120.478 120.570 0.184 0.000 2.394 43 I HA -0.238 3.934 4.170 0.003 0.000 0.251 43 I C 2.544 178.778 176.117 0.195 0.000 1.136 43 I CA 1.699 63.107 61.300 0.180 0.000 1.425 43 I CB -0.050 38.075 38.000 0.208 0.000 1.079 43 I HN 0.467 nan 8.210 nan 0.000 0.425 44 E N 0.877 121.224 120.200 0.244 0.000 2.077 44 E HA -0.265 4.086 4.350 0.003 0.000 0.193 44 E C 2.325 179.046 176.600 0.201 0.000 0.989 44 E CA 1.127 57.676 56.400 0.248 0.000 0.800 44 E CB -0.008 29.861 29.700 0.283 0.000 0.746 44 E HN 0.461 nan 8.360 nan 0.000 0.452 45 R N 0.004 120.592 120.500 0.146 0.000 2.075 45 R HA -0.098 4.244 4.340 0.003 0.000 0.232 45 R C 2.482 178.829 176.300 0.078 0.000 1.126 45 R CA 1.301 57.458 56.100 0.094 0.000 0.963 45 R CB -0.306 30.038 30.300 0.073 0.000 0.858 45 R HN 0.151 nan 8.270 nan 0.000 0.435 46 V N 0.471 120.446 119.914 0.102 0.000 2.343 46 V HA -0.274 3.848 4.120 0.003 0.000 0.247 46 V C 2.025 178.179 176.094 0.100 0.000 1.051 46 V CA 1.701 64.054 62.300 0.088 0.000 1.036 46 V CB -0.666 31.218 31.823 0.101 0.000 0.654 46 V HN 0.286 nan 8.190 nan 0.000 0.451 47 Y N 1.468 121.769 120.300 0.002 0.000 2.145 47 Y HA -0.215 4.336 4.550 0.002 0.000 0.286 47 Y C 2.504 178.388 175.900 -0.026 0.000 1.145 47 Y CA 1.980 60.065 58.100 -0.025 0.000 1.148 47 Y CB -0.301 38.132 38.460 -0.046 0.000 0.981 47 Y HN 0.384 nan 8.280 nan 0.000 0.507 48 E N -1.008 119.110 120.200 -0.137 0.000 2.110 48 E HA -0.168 4.183 4.350 0.003 0.000 0.193 48 E C 2.065 178.548 176.600 -0.194 0.000 0.988 48 E CA 1.685 57.949 56.400 -0.227 0.000 0.804 48 E CB -0.253 29.405 29.700 -0.070 0.000 0.745 48 E HN 0.437 nan 8.360 nan 0.000 0.458 49 T N 1.100 115.587 114.554 -0.112 0.000 2.708 49 T HA -0.167 4.184 4.350 0.003 0.000 0.266 49 T C 2.035 176.653 174.700 -0.136 0.000 1.037 49 T CA 1.304 63.339 62.100 -0.109 0.000 1.146 49 T CB -0.232 68.598 68.868 -0.063 0.000 0.865 49 T HN 0.262 nan 8.240 nan 0.000 0.435 50 A N 1.798 124.561 122.820 -0.095 0.000 1.902 50 A HA -0.120 4.202 4.320 0.003 0.000 0.217 50 A C 2.269 179.816 177.584 -0.062 0.000 1.181 50 A CA 1.296 53.336 52.037 0.004 0.000 0.623 50 A CB -0.366 18.668 19.000 0.055 0.000 0.818 50 A HN 0.242 nan 8.150 nan 0.000 0.443 51 K N 0.573 120.820 120.400 -0.255 0.000 2.280 51 K HA -0.103 4.218 4.320 0.003 0.000 0.202 51 K C 2.176 178.644 176.600 -0.220 0.000 1.047 51 K CA 1.415 57.535 56.287 -0.279 0.000 0.942 51 K CB -0.329 31.900 32.500 -0.452 0.000 0.739 51 K HN 0.699 nan 8.250 nan 0.000 0.457 52 S N -0.528 115.037 115.700 -0.226 0.000 2.522 52 S HA -0.013 4.459 4.470 0.003 0.000 0.227 52 S C 1.821 176.244 174.600 -0.294 0.000 0.986 52 S CA 0.438 58.503 58.200 -0.225 0.000 0.929 52 S CB 0.149 63.227 63.200 -0.203 0.000 0.769 52 S HN -0.019 nan 8.310 nan 0.000 0.529 53 V N -0.571 119.109 119.914 -0.390 0.000 3.151 53 V HA 0.425 4.546 4.120 0.003 0.000 0.241 53 V C -0.069 175.568 176.094 -0.762 0.000 1.173 53 V CA 0.233 62.135 62.300 -0.664 0.000 1.154 53 V CB -0.175 31.044 31.823 -1.008 0.000 0.898 53 V HN 0.421 nan 8.190 nan 0.000 0.473 54 F N 0.227 120.073 119.950 -0.173 0.000 2.492 54 F HA 0.469 4.997 4.527 0.002 0.000 0.327 54 F C 1.251 176.971 175.800 -0.134 0.000 1.079 54 F CA -0.949 56.970 58.000 -0.136 0.000 0.967 54 F CB 1.403 40.322 39.000 -0.135 0.000 1.169 54 F HN -0.265 nan 8.300 nan 0.000 0.472 55 K N 0.393 120.853 120.400 0.101 0.000 2.097 55 K HA -0.029 4.292 4.320 0.003 0.000 0.205 55 K C -0.292 176.291 176.600 -0.029 0.000 1.050 55 K CA 1.229 57.526 56.287 0.016 0.000 0.938 55 K CB 0.056 32.574 32.500 0.030 0.000 0.718 55 K HN 0.611 nan 8.250 nan 0.000 0.442 56 E N 0.620 120.799 120.200 -0.035 0.000 2.256 56 E HA 0.352 4.704 4.350 0.003 0.000 0.268 56 E C -1.498 174.911 176.600 -0.318 0.000 0.877 56 E CA -0.628 55.648 56.400 -0.207 0.000 0.757 56 E CB 2.853 32.454 29.700 -0.164 0.000 1.183 56 E HN -0.221 nan 8.360 nan 0.000 0.418 57 V N 3.144 122.777 119.914 -0.469 0.000 2.577 57 V HA 0.410 4.532 4.120 0.003 0.000 0.303 57 V C -1.341 174.452 176.094 -0.502 0.000 1.042 57 V CA -0.854 61.230 62.300 -0.361 0.000 0.872 57 V CB 0.863 32.615 31.823 -0.117 0.000 0.998 57 V HN 0.587 nan 8.190 nan 0.000 0.423 58 Y N 3.771 123.925 120.300 -0.244 0.000 2.524 58 Y HA 0.656 5.207 4.550 0.002 0.000 0.344 58 Y C -0.034 175.770 175.900 -0.160 0.000 1.012 58 Y CA -1.199 56.770 58.100 -0.217 0.000 1.068 58 Y CB 1.816 40.080 38.460 -0.327 0.000 1.249 58 Y HN 0.334 nan 8.280 nan 0.000 0.468 59 I N 3.175 123.723 120.570 -0.038 0.000 2.354 59 I HA 0.262 4.434 4.170 0.003 0.000 0.292 59 I C -0.582 175.457 176.117 -0.130 0.000 0.989 59 I CA -0.821 60.380 61.300 -0.165 0.000 1.188 59 I CB 1.259 39.041 38.000 -0.364 0.000 1.342 59 I HN 0.294 nan 8.210 nan 0.000 0.457 60 V N 6.267 126.110 119.914 -0.118 0.000 2.364 60 V HA 0.758 4.880 4.120 0.003 0.000 0.272 60 V C 0.388 176.376 176.094 -0.177 0.000 1.036 60 V CA -0.261 61.978 62.300 -0.101 0.000 0.880 60 V CB 1.054 32.844 31.823 -0.056 0.000 0.991 60 V HN 0.931 nan 8.190 nan 0.000 0.460 61 A N 4.666 127.406 122.820 -0.133 0.000 2.609 61 A HA 0.668 4.990 4.320 0.003 0.000 0.291 61 A C 0.287 177.895 177.584 0.041 0.000 1.096 61 A CA -0.690 51.299 52.037 -0.080 0.000 0.684 61 A CB 1.567 20.464 19.000 -0.171 0.000 1.282 61 A HN 0.663 nan 8.150 nan 0.000 0.412 62 K N -0.103 120.360 120.400 0.105 0.000 2.361 62 K HA 0.069 4.390 4.320 0.003 0.000 0.196 62 K C -0.550 176.115 176.600 0.108 0.000 1.039 62 K CA 0.627 56.975 56.287 0.101 0.000 1.001 62 K CB 0.380 32.943 32.500 0.106 0.000 0.795 62 K HN 0.590 nan 8.250 nan 0.000 0.495 63 D N 0.437 120.936 120.400 0.165 0.000 2.542 63 D HA 0.094 4.736 4.640 0.003 0.000 0.252 63 D C 0.228 176.637 176.300 0.183 0.000 1.222 63 D CA -0.221 53.861 54.000 0.137 0.000 0.895 63 D CB 1.408 42.271 40.800 0.104 0.000 1.207 63 D HN -0.121 nan 8.370 nan 0.000 0.558 64 R N 2.674 123.240 120.500 0.111 0.000 2.066 64 R HA -0.091 4.250 4.340 0.003 0.000 0.232 64 R C 1.236 177.588 176.300 0.088 0.000 1.131 64 R CA 1.149 57.310 56.100 0.101 0.000 0.955 64 R CB 0.263 30.592 30.300 0.048 0.000 0.851 64 R HN 0.355 nan 8.270 nan 0.000 0.432 65 E N 0.744 120.973 120.200 0.049 0.000 2.204 65 E HA -0.208 4.143 4.350 0.003 0.000 0.195 65 E C 1.641 178.240 176.600 -0.001 0.000 0.990 65 E CA 0.910 57.325 56.400 0.024 0.000 0.821 65 E CB -0.057 29.651 29.700 0.013 0.000 0.750 65 E HN 0.361 nan 8.360 nan 0.000 0.477 66 K N -0.342 120.031 120.400 -0.046 0.000 2.280 66 K HA -0.103 4.219 4.320 0.003 0.000 0.202 66 K C 0.546 176.871 176.600 -0.458 0.000 1.047 66 K CA 0.827 56.966 56.287 -0.247 0.000 0.942 66 K CB 0.040 32.343 32.500 -0.328 0.000 0.739 66 K HN 0.002 nan 8.250 nan 0.000 0.457 67 F N -0.295 119.669 119.950 0.022 0.000 2.764 67 F HA 0.244 4.772 4.527 0.002 0.000 0.310 67 F C 1.326 176.924 175.800 -0.337 0.000 1.124 67 F CA -0.426 57.441 58.000 -0.221 0.000 1.252 67 F CB 0.896 39.733 39.000 -0.272 0.000 1.010 67 F HN -0.112 nan 8.300 nan 0.000 0.518 68 S N 0.452 116.142 115.700 -0.017 0.000 2.419 68 S HA -0.206 4.265 4.470 0.003 0.000 0.233 68 S C 1.947 176.524 174.600 -0.039 0.000 1.016 68 S CA 1.220 59.406 58.200 -0.023 0.000 0.974 68 S CB -0.593 62.624 63.200 0.030 0.000 0.786 68 S HN 0.629 nan 8.310 nan 0.000 0.492 69 F N 1.073 121.016 119.950 -0.012 0.000 2.494 69 F HA 0.134 4.663 4.527 0.003 0.000 0.298 69 F C 1.340 177.143 175.800 0.004 0.000 1.106 69 F CA 0.596 58.591 58.000 -0.008 0.000 1.452 69 F CB -0.685 38.302 39.000 -0.022 0.000 1.085 69 F HN 0.070 nan 8.300 nan 0.000 0.569 70 L N 0.798 121.635 121.223 -0.644 0.000 2.509 70 L HA 0.008 4.350 4.340 0.003 0.000 0.222 70 L C 1.096 177.805 176.870 -0.269 0.000 1.123 70 L CA 0.623 55.155 54.840 -0.513 0.000 0.856 70 L CB -0.833 40.766 42.059 -0.766 0.000 0.985 70 L HN 0.471 nan 8.230 nan 0.000 0.456 71 N N 0.250 118.846 118.700 -0.174 0.000 2.721 71 N HA -0.187 4.555 4.740 0.003 0.000 0.249 71 N C -0.270 175.178 175.510 -0.103 0.000 1.072 71 N CA 0.194 53.197 53.050 -0.078 0.000 0.710 71 N CB -0.228 38.261 38.487 0.003 0.000 0.993 71 N HN 0.382 nan 8.380 nan 0.000 0.547 72 A N 0.565 123.243 122.820 -0.236 0.000 2.423 72 A HA 0.752 5.073 4.320 0.003 0.000 0.304 72 A C -2.506 174.973 177.584 -0.176 0.000 1.104 72 A CA -1.041 50.836 52.037 -0.266 0.000 0.757 72 A CB 1.337 19.861 19.000 -0.792 0.000 1.313 72 A HN 0.224 nan 8.150 nan 0.000 0.423 73 P HA 0.349 nan 4.420 nan 0.000 0.276 73 P C -0.831 176.462 177.300 -0.011 0.000 1.235 73 P CA 0.081 63.170 63.100 -0.018 0.000 0.772 73 P CB 0.979 32.703 31.700 0.040 0.000 0.871 74 V N 4.458 124.363 119.914 -0.015 0.000 2.435 74 V HA 0.190 4.312 4.120 0.003 0.000 0.290 74 V C 0.431 176.492 176.094 -0.055 0.000 1.030 74 V CA -0.745 61.528 62.300 -0.044 0.000 0.881 74 V CB 2.019 33.819 31.823 -0.039 0.000 0.983 74 V HN 0.291 nan 8.190 nan 0.000 0.445 75 V N 6.108 125.960 119.914 -0.103 0.000 2.350 75 V HA 0.304 4.426 4.120 0.003 0.000 0.276 75 V C -0.018 176.011 176.094 -0.108 0.000 1.028 75 V CA -0.504 61.675 62.300 -0.203 0.000 0.860 75 V CB 1.401 33.005 31.823 -0.365 0.000 0.990 75 V HN 0.673 nan 8.190 nan 0.000 0.453 76 L N 5.009 126.189 121.223 -0.072 0.000 2.410 76 L HA 0.316 4.657 4.340 0.003 0.000 0.273 76 L C 0.264 177.134 176.870 0.000 0.000 1.144 76 L CA 0.412 55.238 54.840 -0.024 0.000 0.863 76 L CB 0.670 42.723 42.059 -0.011 0.000 1.140 76 L HN 0.689 nan 8.230 nan 0.000 0.463 77 D N 4.115 124.535 120.400 0.034 0.000 2.380 77 D HA 0.077 4.719 4.640 0.003 0.000 0.230 77 D C 0.396 176.765 176.300 0.115 0.000 1.154 77 D CA -0.020 54.045 54.000 0.109 0.000 0.859 77 D CB 0.767 41.623 40.800 0.093 0.000 1.045 77 D HN 0.686 nan 8.370 nan 0.000 0.495 78 E N 2.484 122.734 120.200 0.082 0.000 2.489 78 E HA 0.033 4.385 4.350 0.003 0.000 0.193 78 E C 0.038 176.568 176.600 -0.118 0.000 1.057 78 E CA -0.074 56.294 56.400 -0.054 0.000 0.866 78 E CB 0.172 29.780 29.700 -0.154 0.000 0.916 78 E HN 0.417 nan 8.360 nan 0.000 0.500 79 F N 1.463 121.423 119.950 0.017 0.000 2.382 79 F HA 0.064 4.592 4.527 0.002 0.000 0.331 79 F C 1.778 177.588 175.800 0.018 0.000 1.121 79 F CA -0.307 57.699 58.000 0.010 0.000 1.183 79 F CB 0.808 39.801 39.000 -0.012 0.000 1.207 79 F HN -0.168 nan 8.300 nan 0.000 0.555 80 E N 0.712 121.033 120.200 0.202 0.000 2.086 80 E HA -0.056 4.296 4.350 0.003 0.000 0.190 80 E C 0.105 176.790 176.600 0.142 0.000 0.975 80 E CA 0.614 57.093 56.400 0.132 0.000 0.813 80 E CB -0.154 29.602 29.700 0.095 0.000 0.768 80 E HN 0.667 nan 8.360 nan 0.000 0.457 81 E N 1.220 121.524 120.200 0.174 0.000 2.392 81 E HA 0.089 4.441 4.350 0.003 0.000 0.264 81 E C -0.327 176.336 176.600 0.106 0.000 1.024 81 E CA 0.020 56.508 56.400 0.145 0.000 0.903 81 E CB 0.766 30.588 29.700 0.204 0.000 0.963 81 E HN -0.151 nan 8.360 nan 0.000 0.432 82 S N 1.845 117.596 115.700 0.086 0.000 2.434 82 S HA 0.536 5.008 4.470 0.003 0.000 0.318 82 S C -0.967 173.652 174.600 0.032 0.000 1.062 82 S CA -0.473 57.758 58.200 0.053 0.000 1.116 82 S CB 0.136 63.373 63.200 0.062 0.000 0.977 82 S HN 0.520 nan 8.310 nan 0.000 0.480 83 A N 3.517 126.321 122.820 -0.026 0.000 2.449 83 A HA 0.659 4.981 4.320 0.003 0.000 0.302 83 A C 0.903 178.412 177.584 -0.125 0.000 1.048 83 A CA -0.650 51.357 52.037 -0.049 0.000 0.708 83 A CB 1.149 20.135 19.000 -0.024 0.000 1.274 83 A HN 0.639 nan 8.150 nan 0.000 0.410 84 S N 1.148 116.782 115.700 -0.110 0.000 2.383 84 S HA -0.157 4.315 4.470 0.003 0.000 0.229 84 S C 1.756 176.246 174.600 -0.184 0.000 1.030 84 S CA 1.684 59.806 58.200 -0.129 0.000 1.002 84 S CB -0.407 62.725 63.200 -0.114 0.000 0.829 84 S HN 0.701 nan 8.310 nan 0.000 0.467 85 I N 1.047 121.486 120.570 -0.218 0.000 2.454 85 I HA -0.131 4.041 4.170 0.003 0.000 0.254 85 I C 1.655 177.582 176.117 -0.318 0.000 1.156 85 I CA 1.170 62.313 61.300 -0.260 0.000 1.433 85 I CB -0.028 37.809 38.000 -0.271 0.000 1.082 85 I HN 0.270 nan 8.210 nan 0.000 0.432 86 I N 0.244 120.579 120.570 -0.392 0.000 2.439 86 I HA -0.131 4.040 4.170 0.003 0.000 0.251 86 I C 2.472 178.469 176.117 -0.201 0.000 1.139 86 I CA 1.150 62.189 61.300 -0.435 0.000 1.438 86 I CB -0.727 36.930 38.000 -0.572 0.000 1.085 86 I HN 0.288 nan 8.210 nan 0.000 0.427 87 G N 1.015 109.711 108.800 -0.173 0.000 2.408 87 G HA2 -0.218 3.743 3.960 0.003 0.000 0.217 87 G HA3 -0.218 3.743 3.960 0.003 0.000 0.217 87 G C 1.625 176.412 174.900 -0.187 0.000 1.150 87 G CA 0.274 45.292 45.100 -0.136 0.000 0.776 87 G HN 0.218 nan 8.290 nan 0.000 0.542 88 L N -0.330 120.756 121.223 -0.228 0.000 2.017 88 L HA 0.012 4.354 4.340 0.003 0.000 0.208 88 L C 2.505 179.219 176.870 -0.260 0.000 1.073 88 L CA 1.742 56.393 54.840 -0.315 0.000 0.745 88 L CB -0.809 41.023 42.059 -0.377 0.000 0.894 88 L HN 0.353 nan 8.230 nan 0.000 0.432 89 Y N 0.058 120.183 120.300 -0.292 0.000 2.128 89 Y HA -0.274 4.278 4.550 0.003 0.000 0.284 89 Y C 2.379 178.164 175.900 -0.191 0.000 1.154 89 Y CA 2.446 60.407 58.100 -0.233 0.000 1.149 89 Y CB -0.914 37.390 38.460 -0.260 0.000 0.976 89 Y HN 0.212 nan 8.280 nan 0.000 0.505 90 T N 0.941 115.339 114.554 -0.260 0.000 2.720 90 T HA -0.205 4.147 4.350 0.003 0.000 0.268 90 T C 2.109 176.567 174.700 -0.404 0.000 1.037 90 T CA 1.529 63.452 62.100 -0.296 0.000 1.144 90 T CB -0.801 68.014 68.868 -0.088 0.000 0.864 90 T HN 0.523 nan 8.240 nan 0.000 0.444 91 A N 1.247 123.782 122.820 -0.475 0.000 1.873 91 A HA 0.050 4.372 4.320 0.003 0.000 0.215 91 A C 2.292 179.371 177.584 -0.843 0.000 1.186 91 A CA 1.138 52.654 52.037 -0.869 0.000 0.616 91 A CB -0.809 17.711 19.000 -0.801 0.000 0.823 91 A HN 0.473 nan 8.150 nan 0.000 0.442 92 L N -0.656 120.242 121.223 -0.542 0.000 2.141 92 L HA -0.150 4.191 4.340 0.003 0.000 0.209 92 L C 2.588 179.259 176.870 -0.331 0.000 1.094 92 L CA 1.674 56.291 54.840 -0.372 0.000 0.763 92 L CB -0.386 41.528 42.059 -0.243 0.000 0.908 92 L HN 0.488 nan 8.230 nan 0.000 0.437 93 K N -0.236 119.906 120.400 -0.430 0.000 2.097 93 K HA -0.255 4.066 4.320 0.003 0.000 0.205 93 K C 2.143 178.602 176.600 -0.235 0.000 1.050 93 K CA 1.570 57.633 56.287 -0.373 0.000 0.938 93 K CB -0.038 32.122 32.500 -0.568 0.000 0.718 93 K HN 0.295 nan 8.250 nan 0.000 0.442 94 H N 0.015 118.878 119.070 -0.345 0.000 2.470 94 H HA 0.254 4.811 4.556 0.002 0.000 0.289 94 H C -0.063 175.159 175.328 -0.176 0.000 1.033 94 H CA 0.627 56.522 56.048 -0.256 0.000 1.331 94 H CB -0.090 29.510 29.762 -0.269 0.000 1.414 94 H HN 0.281 nan 8.280 nan 0.000 0.545 95 A N 1.151 123.862 122.820 -0.182 0.000 2.608 95 A HA -0.087 4.234 4.320 0.003 0.000 0.239 95 A C 0.864 178.384 177.584 -0.107 0.000 1.018 95 A CA 0.450 52.451 52.037 -0.060 0.000 0.766 95 A CB 0.169 19.123 19.000 -0.077 0.000 0.928 95 A HN 0.523 nan 8.150 nan 0.000 0.512 96 K N 1.449 121.818 120.400 -0.052 0.000 2.353 96 K HA 0.167 4.489 4.320 0.003 0.000 0.195 96 K C 0.210 176.808 176.600 -0.004 0.000 1.031 96 K CA 0.618 56.868 56.287 -0.061 0.000 1.079 96 K CB 0.534 32.998 32.500 -0.060 0.000 0.857 96 K HN 0.859 nan 8.250 nan 0.000 0.535 97 E N 0.264 120.481 120.200 0.029 0.000 2.320 97 E HA 0.111 4.463 4.350 0.003 0.000 0.264 97 E C 0.196 176.819 176.600 0.038 0.000 0.923 97 E CA -0.390 56.035 56.400 0.041 0.000 0.796 97 E CB 1.712 31.450 29.700 0.062 0.000 1.262 97 E HN -0.205 nan 8.360 nan 0.000 0.428 98 E N 0.865 121.092 120.200 0.046 0.000 2.150 98 E HA -0.085 4.266 4.350 0.003 0.000 0.193 98 E C -0.313 176.325 176.600 0.062 0.000 0.985 98 E CA 1.242 57.674 56.400 0.054 0.000 0.814 98 E CB 0.234 29.976 29.700 0.069 0.000 0.752 98 E HN 0.270 nan 8.360 nan 0.000 0.466 99 N N -0.056 118.673 118.700 0.049 0.000 2.296 99 N HA 0.313 5.055 4.740 0.003 0.000 0.294 99 N C -1.202 174.293 175.510 -0.024 0.000 1.033 99 N CA -0.371 52.671 53.050 -0.012 0.000 0.839 99 N CB 2.299 40.728 38.487 -0.096 0.000 1.395 99 N HN 0.005 nan 8.380 nan 0.000 0.479 100 V N -1.100 118.805 119.914 -0.014 0.000 2.962 100 V HA 0.649 4.770 4.120 0.003 0.000 0.313 100 V C -0.644 175.459 176.094 0.016 0.000 1.099 100 V CA -0.987 61.343 62.300 0.050 0.000 0.971 100 V CB 1.928 33.877 31.823 0.211 0.000 1.028 100 V HN 0.444 nan 8.190 nan 0.000 0.430 101 F N 2.255 122.109 119.950 -0.159 0.000 2.375 101 F HA 0.762 5.290 4.527 0.002 0.000 0.333 101 F C -0.008 175.777 175.800 -0.026 0.000 1.104 101 F CA -0.033 57.879 58.000 -0.147 0.000 1.149 101 F CB 1.677 40.438 39.000 -0.398 0.000 1.190 101 F HN 0.488 nan 8.300 nan 0.000 0.533 102 V N 6.237 126.049 119.914 -0.170 0.000 2.588 102 V HA 0.496 4.618 4.120 0.003 0.000 0.304 102 V C -1.321 174.840 176.094 0.113 0.000 1.042 102 V CA -0.794 61.513 62.300 0.012 0.000 0.877 102 V CB 1.671 33.430 31.823 -0.107 0.000 0.996 102 V HN 0.565 nan 8.190 nan 0.000 0.425 103 L N 4.062 125.409 121.223 0.206 0.000 2.439 103 L HA 0.585 4.927 4.340 0.003 0.000 0.270 103 L C 0.040 176.989 176.870 0.133 0.000 0.972 103 L CA 0.216 55.202 54.840 0.244 0.000 0.836 103 L CB 2.125 44.378 42.059 0.325 0.000 1.255 103 L HN 0.682 nan 8.230 nan 0.000 0.404 104 S N 2.448 118.214 115.700 0.110 0.000 2.560 104 S HA 0.351 4.823 4.470 0.003 0.000 0.284 104 S C 1.275 175.920 174.600 0.074 0.000 1.327 104 S CA 0.339 58.583 58.200 0.072 0.000 1.055 104 S CB 0.798 64.044 63.200 0.077 0.000 0.868 104 S HN 0.921 nan 8.310 nan 0.000 0.506 105 G N 2.153 110.982 108.800 0.050 0.000 3.026 105 G HA2 0.047 4.008 3.960 0.003 0.000 0.208 105 G HA3 0.047 4.008 3.960 0.003 0.000 0.208 105 G C 0.344 175.294 174.900 0.083 0.000 1.169 105 G CA 0.196 45.331 45.100 0.059 0.000 0.788 105 G HN 0.838 nan 8.290 nan 0.000 0.533 106 D N -0.102 120.346 120.400 0.080 0.000 2.643 106 D HA 0.108 4.749 4.640 0.003 0.000 0.244 106 D C 0.353 176.705 176.300 0.086 0.000 1.257 106 D CA -0.500 53.553 54.000 0.088 0.000 0.831 106 D CB -0.367 40.480 40.800 0.079 0.000 1.043 106 D HN 0.167 nan 8.370 nan 0.000 0.488 107 L N 1.754 123.025 121.223 0.079 0.000 2.321 107 L HA 0.315 4.656 4.340 0.003 0.000 0.272 107 L C -1.345 175.558 176.870 0.056 0.000 1.050 107 L CA -1.611 53.267 54.840 0.063 0.000 0.893 107 L CB 1.680 43.769 42.059 0.050 0.000 1.272 107 L HN -0.186 nan 8.230 nan 0.000 0.435 108 P HA -0.146 nan 4.420 nan 0.000 0.221 108 P C 0.965 178.297 177.300 0.053 0.000 1.145 108 P CA 1.187 64.327 63.100 0.067 0.000 0.795 108 P CB 0.489 32.237 31.700 0.080 0.000 0.775 109 L N -2.230 119.011 121.223 0.029 0.000 2.808 109 L HA 0.285 4.627 4.340 0.003 0.000 0.246 109 L C 1.047 177.858 176.870 -0.098 0.000 1.153 109 L CA -0.731 54.109 54.840 -0.000 0.000 0.956 109 L CB -0.188 41.889 42.059 0.030 0.000 1.270 109 L HN -0.063 nan 8.230 nan 0.000 0.528 110 M N 1.609 121.171 119.600 -0.063 0.000 2.250 110 M HA 0.074 4.556 4.480 0.003 0.000 0.337 110 M C -0.294 175.958 176.300 -0.080 0.000 1.161 110 M CA 1.125 56.378 55.300 -0.079 0.000 1.088 110 M CB 0.038 32.626 32.600 -0.020 0.000 1.639 110 M HN -0.057 nan 8.290 nan 0.000 0.447 111 K N 3.364 123.701 120.400 -0.105 0.000 2.435 111 K HA 0.278 4.600 4.320 0.003 0.000 0.251 111 K C 0.516 177.060 176.600 -0.093 0.000 0.954 111 K CA -0.757 55.476 56.287 -0.089 0.000 0.820 111 K CB 1.883 34.328 32.500 -0.091 0.000 1.292 111 K HN 0.730 nan 8.250 nan 0.000 0.436 112 K N 0.640 120.973 120.400 -0.112 0.000 2.103 112 K HA -0.207 4.115 4.320 0.003 0.000 0.207 112 K C 0.763 177.282 176.600 -0.134 0.000 1.048 112 K CA 1.777 57.969 56.287 -0.159 0.000 0.930 112 K CB 0.026 32.403 32.500 -0.205 0.000 0.716 112 K HN 0.440 nan 8.250 nan 0.000 0.444 113 E N 0.883 121.031 120.200 -0.088 0.000 2.160 113 E HA -0.125 4.227 4.350 0.003 0.000 0.195 113 E C 1.934 178.557 176.600 0.039 0.000 0.991 113 E CA 1.981 58.368 56.400 -0.021 0.000 0.810 113 E CB -0.307 29.391 29.700 -0.003 0.000 0.742 113 E HN 0.400 nan 8.360 nan 0.000 0.466 114 T N -0.014 114.541 114.554 0.001 0.000 2.777 114 T HA -0.103 4.249 4.350 0.003 0.000 0.266 114 T C 2.005 176.775 174.700 0.117 0.000 1.040 114 T CA 1.095 63.225 62.100 0.051 0.000 1.141 114 T CB -0.221 68.636 68.868 -0.018 0.000 0.868 114 T HN -0.015 nan 8.240 nan 0.000 0.444 115 V N 1.665 121.586 119.914 0.012 0.000 2.343 115 V HA -0.103 4.018 4.120 0.003 0.000 0.247 115 V C 2.487 178.570 176.094 -0.019 0.000 1.051 115 V CA 1.441 63.692 62.300 -0.081 0.000 1.036 115 V CB -0.697 30.922 31.823 -0.341 0.000 0.654 115 V HN 0.438 nan 8.190 nan 0.000 0.451 116 L N -1.430 119.784 121.223 -0.014 0.000 2.083 116 L HA -0.204 4.138 4.340 0.003 0.000 0.209 116 L C 2.486 179.490 176.870 0.223 0.000 1.083 116 L CA 1.816 56.711 54.840 0.091 0.000 0.752 116 L CB -0.665 41.455 42.059 0.101 0.000 0.899 116 L HN 0.380 nan 8.230 nan 0.000 0.433 117 Y N 0.214 120.587 120.300 0.122 0.000 2.242 117 Y HA -0.197 4.354 4.550 0.003 0.000 0.291 117 Y C 2.366 178.362 175.900 0.161 0.000 1.137 117 Y CA 1.331 59.509 58.100 0.129 0.000 1.181 117 Y CB -0.145 38.375 38.460 0.100 0.000 0.989 117 Y HN -0.164 nan 8.280 nan 0.000 0.527 118 V N 0.175 120.246 119.914 0.262 0.000 2.358 118 V HA -0.318 3.803 4.120 0.003 0.000 0.246 118 V C 2.432 178.679 176.094 0.254 0.000 1.047 118 V CA 1.932 64.391 62.300 0.265 0.000 1.035 118 V CB -0.761 31.332 31.823 0.450 0.000 0.658 118 V HN 0.409 nan 8.190 nan 0.000 0.452 119 L N -0.088 121.307 121.223 0.286 0.000 2.042 119 L HA -0.237 4.105 4.340 0.003 0.000 0.210 119 L C 2.621 179.601 176.870 0.184 0.000 1.076 119 L CA 2.135 57.134 54.840 0.265 0.000 0.749 119 L CB -0.593 41.588 42.059 0.203 0.000 0.893 119 L HN 0.449 nan 8.230 nan 0.000 0.432 120 E N 0.295 120.542 120.200 0.079 0.000 2.153 120 E HA -0.202 4.150 4.350 0.003 0.000 0.194 120 E C 1.227 177.796 176.600 -0.051 0.000 0.988 120 E CA 0.985 57.378 56.400 -0.012 0.000 0.811 120 E CB 0.159 29.804 29.700 -0.091 0.000 0.746 120 E HN 0.487 nan 8.360 nan 0.000 0.466 121 N N 0.303 118.947 118.700 -0.094 0.000 2.251 121 N HA -0.005 4.737 4.740 0.003 0.000 0.217 121 N C -0.423 175.111 175.510 0.039 0.000 1.124 121 N CA -0.143 52.849 53.050 -0.096 0.000 0.843 121 N CB 0.182 38.527 38.487 -0.236 0.000 1.024 121 N HN 0.087 nan 8.380 nan 0.000 0.501 122 F N 2.563 122.504 119.950 -0.015 0.000 2.529 122 F HA 0.142 4.670 4.527 0.003 0.000 0.365 122 F C 0.013 175.810 175.800 -0.006 0.000 1.102 122 F CA -0.029 57.978 58.000 0.011 0.000 1.271 122 F CB 0.421 39.456 39.000 0.058 0.000 1.120 122 F HN -0.236 nan 8.300 nan 0.000 0.579 123 K N 4.924 124.794 120.400 -0.884 0.000 2.525 123 K HA 0.220 4.542 4.320 0.003 0.000 0.254 123 K C -0.938 175.147 176.600 -0.858 0.000 0.934 123 K CA -0.905 54.874 56.287 -0.847 0.000 0.802 123 K CB 2.194 34.485 32.500 -0.348 0.000 1.295 123 K HN 0.626 nan 8.250 nan 0.000 0.433 124 E N 2.969 122.754 120.200 -0.693 0.000 2.418 124 E HA -0.013 4.338 4.350 0.003 0.000 0.261 124 E C -1.510 175.018 176.600 -0.119 0.000 1.070 124 E CA -1.336 54.909 56.400 -0.259 0.000 0.931 124 E CB 0.503 30.127 29.700 -0.127 0.000 0.954 124 E HN 0.336 nan 8.360 nan 0.000 0.439 125 P HA 0.060 nan 4.420 nan 0.000 0.239 125 P C -0.244 177.119 177.300 0.105 0.000 1.188 125 P CA 0.446 63.582 63.100 0.060 0.000 0.794 125 P CB 0.671 32.403 31.700 0.053 0.000 0.937 126 V N -0.647 119.296 119.914 0.047 0.000 2.932 126 V HA 0.385 4.506 4.120 0.003 0.000 0.307 126 V C -0.662 175.441 176.094 0.016 0.000 1.147 126 V CA -0.468 61.787 62.300 -0.074 0.000 0.951 126 V CB 2.249 33.874 31.823 -0.331 0.000 1.031 126 V HN -0.153 nan 8.190 nan 0.000 0.426 127 S N 2.367 118.089 115.700 0.036 0.000 2.707 127 S HA 0.771 5.243 4.470 0.003 0.000 0.303 127 S C -0.584 174.026 174.600 0.018 0.000 1.132 127 S CA -0.623 57.640 58.200 0.105 0.000 1.046 127 S CB 1.736 65.101 63.200 0.276 0.000 1.004 127 S HN 0.913 nan 8.310 nan 0.000 0.483 128 V N 0.584 120.535 119.914 0.063 0.000 2.914 128 V HA 0.995 5.116 4.120 0.003 0.000 0.314 128 V C 0.224 176.416 176.094 0.164 0.000 1.084 128 V CA -1.437 60.908 62.300 0.074 0.000 0.963 128 V CB 1.239 33.093 31.823 0.051 0.000 1.025 128 V HN 0.896 nan 8.190 nan 0.000 0.432 129 A N 2.089 125.030 122.820 0.202 0.000 2.462 129 A HA 0.630 4.952 4.320 0.003 0.000 0.243 129 A C 0.058 177.841 177.584 0.333 0.000 1.076 129 A CA 0.106 52.293 52.037 0.249 0.000 0.773 129 A CB 0.261 19.378 19.000 0.195 0.000 1.010 129 A HN 1.062 nan 8.150 nan 0.000 0.493 130 K N 1.490 122.065 120.400 0.292 0.000 2.578 130 K HA 0.515 4.836 4.320 0.003 0.000 0.250 130 K C 0.238 176.982 176.600 0.240 0.000 0.955 130 K CA 0.248 56.695 56.287 0.266 0.000 0.825 130 K CB 1.267 33.874 32.500 0.179 0.000 1.151 130 K HN 0.869 nan 8.250 nan 0.000 0.432 131 T N -0.260 114.467 114.554 0.288 0.000 2.121 131 T HA 0.326 4.678 4.350 0.003 0.000 0.197 131 T C 0.707 175.495 174.700 0.146 0.000 0.822 131 T CA -0.320 61.913 62.100 0.222 0.000 1.195 131 T CB -0.061 68.990 68.868 0.306 0.000 3.009 131 T HN 0.357 nan 8.240 nan 0.000 0.449 132 E N 1.101 121.378 120.200 0.129 0.000 2.208 132 E HA 0.104 4.456 4.350 0.003 0.000 0.193 132 E C 0.680 177.303 176.600 0.038 0.000 0.988 132 E CA 0.667 57.112 56.400 0.074 0.000 0.828 132 E CB 0.052 29.795 29.700 0.073 0.000 0.763 132 E HN 0.529 nan 8.360 nan 0.000 0.478 133 K N 0.744 121.151 120.400 0.012 0.000 2.208 133 K HA 0.266 4.588 4.320 0.003 0.000 0.247 133 K C -0.777 175.674 176.600 -0.249 0.000 0.953 133 K CA -0.759 55.455 56.287 -0.122 0.000 0.837 133 K CB 1.257 33.640 32.500 -0.195 0.000 1.131 133 K HN -0.115 nan 8.250 nan 0.000 0.431 134 L N 4.106 125.234 121.223 -0.158 0.000 2.278 134 L HA 0.238 4.580 4.340 0.003 0.000 0.287 134 L C -1.101 175.679 176.870 -0.151 0.000 1.072 134 L CA 0.120 54.915 54.840 -0.075 0.000 0.819 134 L CB 0.128 42.181 42.059 -0.010 0.000 1.176 134 L HN 0.634 nan 8.230 nan 0.000 0.435 135 H N 2.909 122.055 119.070 0.126 0.000 2.882 135 H HA 0.159 4.716 4.556 0.003 0.000 0.258 135 H C 1.400 176.796 175.328 0.112 0.000 1.579 135 H CA 0.512 56.632 56.048 0.119 0.000 1.340 135 H CB 0.252 30.081 29.762 0.112 0.000 1.645 135 H HN 0.785 nan 8.280 nan 0.000 0.541 136 T N -0.314 114.336 114.554 0.160 0.000 2.897 136 T HA -0.146 4.205 4.350 0.003 0.000 0.271 136 T C 1.205 176.018 174.700 0.189 0.000 1.084 136 T CA 0.956 63.151 62.100 0.158 0.000 1.123 136 T CB 0.033 68.971 68.868 0.117 0.000 0.865 136 T HN 0.434 nan 8.240 nan 0.000 0.496 137 L N 1.114 122.426 121.223 0.147 0.000 2.928 137 L HA 0.429 4.771 4.340 0.003 0.000 0.246 137 L C -0.582 176.364 176.870 0.127 0.000 1.239 137 L CA -0.394 54.506 54.840 0.100 0.000 1.035 137 L CB 0.755 42.844 42.059 0.050 0.000 1.360 137 L HN 0.090 nan 8.230 nan 0.000 0.529 138 V N 0.357 120.364 119.914 0.154 0.000 2.443 138 V HA 0.805 4.926 4.120 0.003 0.000 0.272 138 V C 0.245 176.339 176.094 -0.000 0.000 1.002 138 V CA -0.421 61.965 62.300 0.144 0.000 0.840 138 V CB 1.157 33.098 31.823 0.197 0.000 1.042 138 V HN 0.402 nan 8.190 nan 0.000 0.446 139 G N 2.559 111.102 108.800 -0.429 0.000 2.321 139 G HA2 0.502 4.463 3.960 0.003 0.000 0.296 139 G HA3 0.502 4.463 3.960 0.003 0.000 0.296 139 G C -1.886 172.470 174.900 -0.908 0.000 1.287 139 G CA -0.457 44.305 45.100 -0.564 0.000 0.846 139 G HN 0.275 nan 8.290 nan 0.000 0.508 140 V N 0.575 120.183 119.914 -0.510 0.000 2.398 140 V HA 0.632 4.754 4.120 0.003 0.000 0.286 140 V C -1.104 174.821 176.094 -0.282 0.000 1.026 140 V CA -0.532 61.503 62.300 -0.441 0.000 0.868 140 V CB 0.954 32.350 31.823 -0.713 0.000 0.982 140 V HN 0.577 nan 8.190 nan 0.000 0.443 141 Y N 1.840 122.019 120.300 -0.201 0.000 2.429 141 Y HA 0.528 5.080 4.550 0.002 0.000 0.342 141 Y C 0.574 176.449 175.900 -0.041 0.000 1.004 141 Y CA -0.387 57.670 58.100 -0.071 0.000 1.075 141 Y CB 2.233 40.638 38.460 -0.091 0.000 1.214 141 Y HN 0.582 nan 8.280 nan 0.000 0.455 142 S N 2.194 117.994 115.700 0.166 0.000 2.525 142 S HA 0.169 4.640 4.470 0.003 0.000 0.278 142 S C 1.129 175.786 174.600 0.096 0.000 1.234 142 S CA -0.655 57.624 58.200 0.133 0.000 1.058 142 S CB 0.828 64.118 63.200 0.150 0.000 0.983 142 S HN 0.847 nan 8.310 nan 0.000 0.495 143 K N 3.334 123.767 120.400 0.055 0.000 2.280 143 K HA -0.011 4.310 4.320 0.003 0.000 0.202 143 K C 1.406 178.021 176.600 0.026 0.000 1.047 143 K CA 1.114 57.409 56.287 0.014 0.000 0.942 143 K CB -0.069 32.427 32.500 -0.006 0.000 0.739 143 K HN 0.602 nan 8.250 nan 0.000 0.457 144 K N 0.414 120.842 120.400 0.047 0.000 2.442 144 K HA -0.083 4.238 4.320 0.003 0.000 0.198 144 K C 1.521 178.152 176.600 0.052 0.000 1.044 144 K CA 0.657 56.972 56.287 0.045 0.000 0.948 144 K CB 0.040 32.570 32.500 0.051 0.000 0.762 144 K HN 0.223 nan 8.250 nan 0.000 0.472 145 L N 0.380 121.643 121.223 0.067 0.000 2.492 145 L HA -0.052 4.290 4.340 0.003 0.000 0.223 145 L C 1.950 178.859 176.870 0.066 0.000 1.132 145 L CA -0.172 54.715 54.840 0.078 0.000 0.850 145 L CB -0.225 41.907 42.059 0.122 0.000 0.966 145 L HN 0.110 nan 8.230 nan 0.000 0.454 146 L N 0.850 122.102 121.223 0.047 0.000 2.021 146 L HA -0.290 4.052 4.340 0.003 0.000 0.215 146 L C 2.527 179.448 176.870 0.085 0.000 1.074 146 L CA 2.090 56.963 54.840 0.056 0.000 0.760 146 L CB -0.529 41.538 42.059 0.014 0.000 0.889 146 L HN 0.366 nan 8.230 nan 0.000 0.433 147 E N -0.986 119.251 120.200 0.062 0.000 2.058 147 E HA -0.256 4.096 4.350 0.003 0.000 0.194 147 E C 2.090 178.719 176.600 0.048 0.000 0.997 147 E CA 1.337 57.771 56.400 0.056 0.000 0.801 147 E CB -0.009 29.716 29.700 0.041 0.000 0.746 147 E HN 0.417 nan 8.360 nan 0.000 0.450 148 K N 0.283 120.712 120.400 0.048 0.000 2.057 148 K HA -0.093 4.228 4.320 0.003 0.000 0.206 148 K C 2.287 178.906 176.600 0.033 0.000 1.050 148 K CA 1.034 57.346 56.287 0.041 0.000 0.935 148 K CB -0.211 32.319 32.500 0.050 0.000 0.715 148 K HN 0.331 nan 8.250 nan 0.000 0.439 149 I N 0.975 121.570 120.570 0.042 0.000 2.226 149 I HA -0.253 3.919 4.170 0.003 0.000 0.245 149 I C 2.574 178.669 176.117 -0.037 0.000 1.100 149 I CA 1.213 62.522 61.300 0.015 0.000 1.374 149 I CB -0.260 37.767 38.000 0.045 0.000 1.057 149 I HN 0.277 nan 8.210 nan 0.000 0.413 150 E N 0.986 121.187 120.200 0.002 0.000 2.110 150 E HA -0.293 4.059 4.350 0.003 0.000 0.193 150 E C 2.104 178.659 176.600 -0.075 0.000 0.988 150 E CA 1.357 57.706 56.400 -0.086 0.000 0.804 150 E CB 0.039 29.762 29.700 0.038 0.000 0.745 150 E HN 0.450 nan 8.360 nan 0.000 0.458 151 E N 0.331 120.519 120.200 -0.020 0.000 2.051 151 E HA -0.218 4.134 4.350 0.003 0.000 0.192 151 E C 2.184 178.778 176.600 -0.011 0.000 0.991 151 E CA 1.028 57.423 56.400 -0.008 0.000 0.799 151 E CB 0.083 29.790 29.700 0.011 0.000 0.748 151 E HN 0.169 nan 8.360 nan 0.000 0.449 152 R N 0.128 120.622 120.500 -0.010 0.000 2.075 152 R HA -0.072 4.270 4.340 0.003 0.000 0.232 152 R C 2.554 178.859 176.300 0.008 0.000 1.126 152 R CA 1.366 57.470 56.100 0.006 0.000 0.963 152 R CB -0.313 29.995 30.300 0.014 0.000 0.858 152 R HN 0.318 nan 8.270 nan 0.000 0.435 153 I N 1.143 121.670 120.570 -0.071 0.000 2.226 153 I HA -0.275 3.897 4.170 0.003 0.000 0.245 153 I C 2.720 178.838 176.117 0.001 0.000 1.100 153 I CA 1.089 62.321 61.300 -0.114 0.000 1.374 153 I CB -0.343 37.405 38.000 -0.420 0.000 1.057 153 I HN 0.090 nan 8.210 nan 0.000 0.413 154 K N 2.044 122.418 120.400 -0.044 0.000 2.103 154 K HA -0.193 4.129 4.320 0.003 0.000 0.207 154 K C 1.716 178.332 176.600 0.026 0.000 1.048 154 K CA 1.664 57.948 56.287 -0.005 0.000 0.930 154 K CB -0.087 32.403 32.500 -0.017 0.000 0.716 154 K HN 0.312 nan 8.250 nan 0.000 0.444 155 K N -0.905 119.511 120.400 0.026 0.000 2.487 155 K HA 0.025 4.347 4.320 0.003 0.000 0.192 155 K C 0.843 177.461 176.600 0.030 0.000 1.027 155 K CA 0.530 56.832 56.287 0.025 0.000 1.054 155 K CB 0.144 32.656 32.500 0.019 0.000 0.824 155 K HN 0.459 nan 8.250 nan 0.000 0.510 156 G N 2.029 110.874 108.800 0.075 0.000 2.176 156 G HA2 -0.233 3.729 3.960 0.003 0.000 0.253 156 G HA3 -0.233 3.729 3.960 0.003 0.000 0.253 156 G C -0.347 174.553 174.900 0.001 0.000 0.979 156 G CA 0.118 45.236 45.100 0.031 0.000 0.641 156 G HN 0.376 nan 8.290 nan 0.000 0.530 157 D N 0.057 120.521 120.400 0.107 0.000 2.411 157 D HA 0.468 5.110 4.640 0.003 0.000 0.225 157 D C 0.732 177.180 176.300 0.247 0.000 1.156 157 D CA -0.705 53.354 54.000 0.098 0.000 0.874 157 D CB 0.070 40.905 40.800 0.060 0.000 1.034 157 D HN 0.143 nan 8.370 nan 0.000 0.502 158 Y N 2.133 122.385 120.300 -0.081 0.000 2.466 158 Y HA 0.182 4.734 4.550 0.003 0.000 0.272 158 Y C 0.776 176.610 175.900 -0.111 0.000 1.169 158 Y CA -0.198 57.837 58.100 -0.108 0.000 1.285 158 Y CB -0.181 38.206 38.460 -0.120 0.000 1.078 158 Y HN 0.123 nan 8.280 nan 0.000 0.523 159 R N 0.846 121.384 120.500 0.064 0.000 2.351 159 R HA 0.110 4.452 4.340 0.003 0.000 0.318 159 R C 1.025 177.323 176.300 -0.002 0.000 1.055 159 R CA -0.007 56.083 56.100 -0.016 0.000 0.968 159 R CB 0.481 30.792 30.300 0.019 0.000 0.974 159 R HN 0.260 nan 8.270 nan 0.000 0.439 160 I N 1.850 122.380 120.570 -0.067 0.000 2.546 160 I HA -0.225 3.946 4.170 0.003 0.000 0.255 160 I C 1.341 177.527 176.117 0.116 0.000 1.163 160 I CA 0.746 62.043 61.300 -0.005 0.000 1.457 160 I CB -0.074 37.900 38.000 -0.043 0.000 1.092 160 I HN 0.690 nan 8.210 nan 0.000 0.434 161 W N 1.190 122.462 121.300 -0.046 0.000 2.358 161 W HA -0.131 4.530 4.660 0.002 0.000 0.303 161 W C 2.793 179.299 176.519 -0.022 0.000 1.208 161 W CA 1.188 58.497 57.345 -0.061 0.000 1.274 161 W CB -1.113 28.326 29.460 -0.033 0.000 1.138 161 W HN 0.112 nan 8.180 nan 0.000 0.515 162 A N -0.169 122.795 122.820 0.241 0.000 1.930 162 A HA -0.125 4.197 4.320 0.003 0.000 0.217 162 A C 2.018 179.674 177.584 0.120 0.000 1.175 162 A CA 1.585 53.715 52.037 0.155 0.000 0.627 162 A CB -0.997 18.073 19.000 0.118 0.000 0.815 162 A HN 0.204 nan 8.150 nan 0.000 0.443 163 L N -0.074 121.211 121.223 0.103 0.000 2.012 163 L HA -0.131 4.211 4.340 0.003 0.000 0.210 163 L C 2.248 179.183 176.870 0.108 0.000 1.073 163 L CA 1.831 56.724 54.840 0.088 0.000 0.748 163 L CB -0.482 41.619 42.059 0.070 0.000 0.891 163 L HN 0.391 nan 8.230 nan 0.000 0.431 164 L N -0.716 120.565 121.223 0.097 0.000 2.083 164 L HA -0.211 4.131 4.340 0.003 0.000 0.209 164 L C 2.616 179.645 176.870 0.265 0.000 1.083 164 L CA 1.409 56.303 54.840 0.090 0.000 0.752 164 L CB -0.601 41.294 42.059 -0.273 0.000 0.899 164 L HN 0.295 nan 8.230 nan 0.000 0.433 165 K N -0.418 120.116 120.400 0.222 0.000 2.097 165 K HA -0.193 4.128 4.320 0.003 0.000 0.205 165 K C 1.733 178.418 176.600 0.142 0.000 1.050 165 K CA 1.320 57.739 56.287 0.220 0.000 0.938 165 K CB -0.121 32.472 32.500 0.155 0.000 0.718 165 K HN 0.210 nan 8.250 nan 0.000 0.442 166 D N 0.618 121.089 120.400 0.118 0.000 2.077 166 D HA -0.136 4.506 4.640 0.003 0.000 0.196 166 D C 1.820 178.169 176.300 0.082 0.000 0.986 166 D CA 1.588 55.639 54.000 0.085 0.000 0.829 166 D CB 0.065 40.910 40.800 0.074 0.000 0.983 166 D HN 0.049 nan 8.370 nan 0.000 0.453 167 V N -2.739 117.234 119.914 0.099 0.000 2.871 167 V HA 0.361 4.482 4.120 0.003 0.000 0.256 167 V C 1.137 177.286 176.094 0.091 0.000 1.082 167 V CA 0.825 63.178 62.300 0.088 0.000 1.105 167 V CB -0.825 31.055 31.823 0.095 0.000 0.713 167 V HN 0.418 nan 8.190 nan 0.000 0.473 168 G N 0.132 109.014 108.800 0.137 0.000 2.719 168 G HA2 0.070 4.031 3.960 0.003 0.000 0.686 168 G HA3 0.070 4.031 3.960 0.003 0.000 0.686 168 G C -0.957 174.055 174.900 0.187 0.000 1.201 168 G CA -0.144 45.020 45.100 0.105 0.000 0.768 168 G HN 2.066 nan 8.290 nan 0.000 0.629 169 Y N -1.070 119.212 120.300 -0.030 0.000 2.624 169 Y HA 0.771 5.323 4.550 0.002 0.000 0.334 169 Y C -0.785 175.088 175.900 -0.045 0.000 1.155 169 Y CA -1.652 56.419 58.100 -0.049 0.000 1.046 169 Y CB 0.968 39.399 38.460 -0.048 0.000 1.316 169 Y HN 0.604 nan 8.280 nan 0.000 0.457 170 N N 2.015 120.750 118.700 0.059 0.000 2.372 170 N HA 0.255 4.996 4.740 0.003 0.000 0.291 170 N C -1.414 174.160 175.510 0.107 0.000 1.024 170 N CA -0.778 52.262 53.050 -0.016 0.000 0.873 170 N CB 2.336 40.802 38.487 -0.035 0.000 1.206 170 N HN 0.740 nan 8.380 nan 0.000 0.486 171 E N 0.808 121.050 120.200 0.069 0.000 2.249 171 E HA 0.298 4.649 4.350 0.003 0.000 0.280 171 E C -0.552 176.116 176.600 0.113 0.000 1.016 171 E CA -0.561 55.922 56.400 0.138 0.000 0.830 171 E CB 1.808 31.577 29.700 0.116 0.000 1.081 171 E HN 0.181 nan 8.360 nan 0.000 0.395 172 V N 3.606 123.611 119.914 0.153 0.000 2.293 172 V HA 0.061 4.183 4.120 0.003 0.000 0.275 172 V C 0.150 176.375 176.094 0.218 0.000 1.021 172 V CA -0.524 61.879 62.300 0.171 0.000 0.815 172 V CB 0.958 32.892 31.823 0.186 0.000 1.025 172 V HN 0.665 nan 8.190 nan 0.000 0.448 173 E N 5.256 125.578 120.200 0.203 0.000 2.292 173 E HA 0.074 4.426 4.350 0.003 0.000 0.265 173 E C -0.301 176.425 176.600 0.210 0.000 1.093 173 E CA -0.574 55.934 56.400 0.180 0.000 0.922 173 E CB 0.453 30.234 29.700 0.135 0.000 1.001 173 E HN 0.445 nan 8.360 nan 0.000 0.444 174 I N 7.195 127.856 120.570 0.152 0.000 2.533 174 I HA 0.099 4.270 4.170 0.003 0.000 0.284 174 I C -1.899 174.196 176.117 -0.037 0.000 1.109 174 I CA -2.437 58.901 61.300 0.063 0.000 1.412 174 I CB 0.143 38.176 38.000 0.055 0.000 1.396 174 I HN 0.442 nan 8.210 nan 0.000 0.543 175 P HA -0.022 nan 4.420 nan 0.000 0.266 175 P C 0.838 178.098 177.300 -0.067 0.000 1.195 175 P CA 0.085 63.079 63.100 -0.177 0.000 0.768 175 P CB 0.692 32.189 31.700 -0.338 0.000 0.838 176 E N 3.152 123.339 120.200 -0.022 0.000 2.108 176 E HA -0.290 4.061 4.350 0.003 0.000 0.203 176 E C 0.979 177.609 176.600 0.049 0.000 1.022 176 E CA 1.964 58.376 56.400 0.019 0.000 0.823 176 E CB -0.545 29.166 29.700 0.018 0.000 0.744 176 E HN 0.519 nan 8.360 nan 0.000 0.456 177 E N -0.757 119.465 120.200 0.037 0.000 2.516 177 E HA -0.033 4.319 4.350 0.003 0.000 0.199 177 E C 1.212 177.919 176.600 0.178 0.000 1.069 177 E CA 0.281 56.739 56.400 0.097 0.000 0.876 177 E CB 0.090 29.824 29.700 0.057 0.000 0.843 177 E HN 0.378 nan 8.360 nan 0.000 0.530 178 L N -0.684 120.579 121.223 0.066 0.000 2.858 178 L HA 0.194 4.535 4.340 0.003 0.000 0.251 178 L C 1.892 178.713 176.870 -0.082 0.000 1.149 178 L CA -0.083 54.735 54.840 -0.037 0.000 0.955 178 L CB 0.237 42.237 42.059 -0.099 0.000 1.289 178 L HN -0.053 nan 8.230 nan 0.000 0.542 179 R N 0.285 120.806 120.500 0.035 0.000 2.096 179 R HA -0.202 4.140 4.340 0.003 0.000 0.235 179 R C 2.199 178.521 176.300 0.036 0.000 1.127 179 R CA 2.063 58.185 56.100 0.037 0.000 0.968 179 R CB -0.387 29.966 30.300 0.089 0.000 0.861 179 R HN 0.470 nan 8.270 nan 0.000 0.440 180 Y N 0.412 120.718 120.300 0.010 0.000 2.497 180 Y HA -0.082 4.469 4.550 0.003 0.000 0.292 180 Y C 2.031 177.937 175.900 0.011 0.000 1.137 180 Y CA 1.160 59.270 58.100 0.018 0.000 1.285 180 Y CB -1.048 37.422 38.460 0.016 0.000 0.991 180 Y HN -0.054 nan 8.280 nan 0.000 0.556 181 T N -2.049 112.048 114.554 -0.761 0.000 3.113 181 T HA -0.007 4.345 4.350 0.003 0.000 0.263 181 T C 1.159 175.702 174.700 -0.262 0.000 1.143 181 T CA 0.974 62.710 62.100 -0.606 0.000 1.090 181 T CB -0.587 67.954 68.868 -0.545 0.000 0.922 181 T HN 0.503 nan 8.240 nan 0.000 0.521 182 L N 0.127 121.229 121.223 -0.201 0.000 2.728 182 L HA 0.461 4.803 4.340 0.003 0.000 0.238 182 L C 0.510 177.370 176.870 -0.017 0.000 1.143 182 L CA -0.311 54.412 54.840 -0.195 0.000 0.937 182 L CB 0.079 41.830 42.059 -0.512 0.000 1.225 182 L HN 0.219 nan 8.230 nan 0.000 0.507 183 L N -0.019 121.223 121.223 0.031 0.000 2.464 183 L HA 0.114 4.456 4.340 0.003 0.000 0.264 183 L C -0.064 176.862 176.870 0.093 0.000 1.199 183 L CA -0.064 54.834 54.840 0.097 0.000 0.818 183 L CB 0.425 42.553 42.059 0.115 0.000 1.102 183 L HN 0.186 nan 8.230 nan 0.000 0.473 184 N N 0.293 119.056 118.700 0.105 0.000 2.518 184 N HA 0.498 5.240 4.740 0.003 0.000 0.284 184 N C -0.817 174.757 175.510 0.106 0.000 1.230 184 N CA -0.766 52.343 53.050 0.099 0.000 0.941 184 N CB 0.717 39.258 38.487 0.090 0.000 1.219 184 N HN 0.371 nan 8.380 nan 0.000 0.560 185 M N 2.048 121.719 119.600 0.118 0.000 2.144 185 M HA 0.309 4.790 4.480 0.003 0.000 0.356 185 M C -0.324 176.094 176.300 0.196 0.000 1.217 185 M CA -0.165 55.232 55.300 0.161 0.000 1.087 185 M CB 0.043 32.763 32.600 0.199 0.000 1.609 185 M HN 0.824 nan 8.290 nan 0.000 0.467 186 N N 1.000 119.831 118.700 0.218 0.000 3.687 186 N HA 0.213 4.955 4.740 0.003 0.000 0.348 186 N C -0.013 175.635 175.510 0.231 0.000 1.430 186 N CA 0.442 53.613 53.050 0.201 0.000 0.697 186 N CB 0.417 38.951 38.487 0.079 0.000 3.045 186 N HN 0.557 nan 8.380 nan 0.000 0.516 187 T N -3.704 110.938 114.554 0.148 0.000 6.974 187 T HA -0.285 4.067 4.350 0.003 0.000 0.287 187 T C -0.006 174.764 174.700 0.115 0.000 2.146 187 T CA 1.877 64.052 62.100 0.125 0.000 3.451 187 T CB -2.444 66.481 68.868 0.095 0.000 1.630 187 T HN 1.116 nan 8.240 nan 0.000 1.173 188 K N 0.000 120.496 120.400 0.159 0.000 2.780 188 K HA 0.000 4.322 4.320 0.003 0.000 0.191 188 K CA 0.000 56.359 56.287 0.120 0.000 0.838 188 K CB 0.000 32.563 32.500 0.105 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543