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 3kof_1_B DATA FIRST_RESID 2 DATA SEQUENCE TDKLTSLRQY TTVVADTGDI AAMKLYQPQD ATTNPSLILN AAQIPEYRKL DATA SEQUENCE IDDAVAWAKQ QSNDRAQQIV DATDKLAVNI GLEILKLVPG RISTEVDARL DATA SEQUENCE SYDTEASIAK AKRLIKLYND AGISNDRILI KLASTWQGIR AAEQLEKEGI DATA SEQUENCE NCNLTLLFSF AQARACAEAG VFLISPYVGE ILDWYKANTD KKEYAPAEDP DATA SEQUENCE GVVSVSEIYQ YYKEHGYETV VMGASFRNIG EILELAGCDR LTIAPTLLKE DATA SEQUENCE LAESEGAIER KLSYTGEVKA RPARITESEF LWQHNQDPMA VDKLAEGIRK DATA SEQUENCE FAIDQEKLEK MIGDLL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 0.000 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 3 D N -0.048 120.352 120.400 0.001 0.000 2.385 3 D HA 0.393 5.033 4.640 -0.000 0.000 0.254 3 D C 0.552 176.852 176.300 -0.001 0.000 1.053 3 D CA -0.826 53.177 54.000 0.004 0.000 0.992 3 D CB 1.867 42.674 40.800 0.012 0.000 1.145 3 D HN 0.613 nan 8.370 nan 0.000 0.523 4 K N -0.503 119.897 120.400 -0.001 0.000 2.209 4 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 4 K C 1.827 178.418 176.600 -0.015 0.000 1.048 4 K CA 0.516 56.800 56.287 -0.005 0.000 0.940 4 K CB -0.155 32.339 32.500 -0.010 0.000 0.729 4 K HN 0.254 nan 8.250 nan 0.000 0.451 5 L N 1.234 122.448 121.223 -0.016 0.000 2.027 5 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 5 L C 2.024 178.880 176.870 -0.023 0.000 1.074 5 L CA 1.918 56.745 54.840 -0.022 0.000 0.745 5 L CB -0.793 41.266 42.059 -0.001 0.000 0.898 5 L HN 0.051 nan 8.230 nan 0.000 0.433 6 T N -1.364 113.180 114.554 -0.016 0.000 2.720 6 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 6 T C 2.084 176.739 174.700 -0.074 0.000 1.037 6 T CA 1.691 63.770 62.100 -0.034 0.000 1.144 6 T CB -0.443 68.411 68.868 -0.023 0.000 0.864 6 T HN 0.450 nan 8.240 nan 0.000 0.444 7 S N 0.757 116.419 115.700 -0.064 0.000 2.356 7 S HA -0.081 4.389 4.470 -0.000 0.000 0.223 7 S C 2.021 176.520 174.600 -0.168 0.000 1.032 7 S CA 0.988 59.128 58.200 -0.100 0.000 1.005 7 S CB -0.536 62.658 63.200 -0.010 0.000 0.867 7 S HN 0.328 nan 8.310 nan 0.000 0.449 8 L N 2.112 123.306 121.223 -0.048 0.000 2.043 8 L HA -0.044 4.296 4.340 -0.000 0.000 0.212 8 L C 2.294 179.119 176.870 -0.076 0.000 1.075 8 L CA 1.890 56.737 54.840 0.011 0.000 0.752 8 L CB -0.733 41.325 42.059 -0.002 0.000 0.891 8 L HN 0.243 nan 8.230 nan 0.000 0.432 9 R N -0.889 119.549 120.500 -0.103 0.000 2.249 9 R HA -0.166 4.174 4.340 -0.000 0.000 0.230 9 R C 2.164 178.364 176.300 -0.167 0.000 1.121 9 R CA 1.273 57.316 56.100 -0.095 0.000 0.997 9 R CB -0.281 29.980 30.300 -0.065 0.000 0.867 9 R HN 0.621 nan 8.270 nan 0.000 0.465 10 Q N -1.016 118.568 119.800 -0.360 0.000 2.124 10 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 10 Q C 0.832 176.607 176.000 -0.375 0.000 0.977 10 Q CA 1.516 57.020 55.803 -0.497 0.000 0.850 10 Q CB 0.074 28.260 28.738 -0.921 0.000 0.901 10 Q HN 0.485 nan 8.270 nan 0.000 0.429 11 Y N -1.343 118.957 120.300 -0.000 0.000 2.535 11 Y HA 0.276 4.826 4.550 -0.000 0.000 0.266 11 Y C 0.526 176.431 175.900 0.009 0.000 1.088 11 Y CA 0.063 58.165 58.100 0.003 0.000 1.285 11 Y CB 0.821 39.273 38.460 -0.013 0.000 1.166 11 Y HN -0.215 nan 8.280 nan 0.000 0.525 12 T N 0.094 114.721 114.554 0.121 0.000 2.916 12 T HA 0.315 4.665 4.350 -0.000 0.000 0.298 12 T C -0.441 174.286 174.700 0.045 0.000 1.031 12 T CA -0.753 61.398 62.100 0.085 0.000 0.993 12 T CB 1.851 70.761 68.868 0.071 0.000 1.045 12 T HN -0.208 nan 8.240 nan 0.000 0.454 13 T N 2.764 117.349 114.554 0.051 0.000 2.752 13 T HA 0.307 4.657 4.350 -0.000 0.000 0.295 13 T C 0.362 175.082 174.700 0.033 0.000 0.923 13 T CA -0.287 61.837 62.100 0.041 0.000 1.112 13 T CB 0.215 69.115 68.868 0.053 0.000 0.884 13 T HN 0.316 nan 8.240 nan 0.000 0.525 14 V N 5.306 125.231 119.914 0.019 0.000 2.498 14 V HA 0.343 4.463 4.120 -0.000 0.000 0.279 14 V C 0.207 176.312 176.094 0.019 0.000 1.048 14 V CA -0.407 61.897 62.300 0.007 0.000 0.967 14 V CB 1.317 33.134 31.823 -0.010 0.000 0.988 14 V HN 0.646 nan 8.190 nan 0.000 0.473 15 V N 3.926 123.851 119.914 0.019 0.000 2.656 15 V HA 0.750 4.870 4.120 -0.000 0.000 0.307 15 V C 0.202 176.307 176.094 0.018 0.000 1.051 15 V CA -0.752 61.566 62.300 0.030 0.000 0.893 15 V CB 1.983 33.833 31.823 0.044 0.000 0.999 15 V HN 0.949 nan 8.190 nan 0.000 0.426 16 A N 2.136 124.971 122.820 0.025 0.000 2.274 16 A HA 0.604 4.924 4.320 -0.000 0.000 0.309 16 A C -0.384 177.217 177.584 0.029 0.000 1.226 16 A CA -0.280 51.769 52.037 0.019 0.000 0.853 16 A CB 0.436 19.465 19.000 0.048 0.000 1.146 16 A HN 0.791 nan 8.150 nan 0.000 0.518 17 D N 1.902 122.315 120.400 0.022 0.000 2.500 17 D HA 0.500 5.140 4.640 -0.000 0.000 0.219 17 D C -0.320 175.999 176.300 0.033 0.000 1.137 17 D CA 0.723 54.740 54.000 0.028 0.000 0.946 17 D CB 0.265 41.081 40.800 0.026 0.000 1.022 17 D HN 0.527 nan 8.370 nan 0.000 0.518 18 T N 0.307 114.886 114.554 0.042 0.000 2.927 18 T HA 0.430 4.780 4.350 -0.000 0.000 0.350 18 T C 0.620 175.359 174.700 0.064 0.000 1.746 18 T CA -0.261 61.868 62.100 0.048 0.000 1.081 18 T CB 0.592 69.490 68.868 0.049 0.000 1.551 18 T HN 0.088 nan 8.240 nan 0.000 0.489 19 G N 1.234 110.076 108.800 0.071 0.000 3.042 19 G HA2 0.197 4.157 3.960 -0.000 0.000 0.212 19 G HA3 0.197 4.157 3.960 -0.000 0.000 0.212 19 G C 0.119 175.125 174.900 0.177 0.000 1.166 19 G CA 0.019 45.194 45.100 0.124 0.000 0.767 19 G HN 0.655 nan 8.290 nan 0.000 0.546 20 D N 1.103 121.555 120.400 0.087 0.000 2.347 20 D HA 0.138 4.778 4.640 -0.000 0.000 0.235 20 D C 2.014 178.388 176.300 0.123 0.000 1.149 20 D CA -0.789 53.239 54.000 0.047 0.000 0.850 20 D CB 0.749 41.532 40.800 -0.028 0.000 1.061 20 D HN 0.231 nan 8.370 nan 0.000 0.487 21 I N 1.927 122.624 120.570 0.212 0.000 2.454 21 I HA -0.146 4.024 4.170 -0.000 0.000 0.254 21 I C 1.869 178.043 176.117 0.096 0.000 1.156 21 I CA 0.980 62.374 61.300 0.156 0.000 1.433 21 I CB -0.244 37.856 38.000 0.167 0.000 1.082 21 I HN 0.275 nan 8.210 nan 0.000 0.432 22 A N 1.749 124.614 122.820 0.075 0.000 1.917 22 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 22 A C 2.609 180.215 177.584 0.037 0.000 1.182 22 A CA 2.244 54.304 52.037 0.038 0.000 0.633 22 A CB -1.095 17.916 19.000 0.018 0.000 0.819 22 A HN 0.622 nan 8.150 nan 0.000 0.448 23 A N -0.990 121.883 122.820 0.089 0.000 1.933 23 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 23 A C 2.139 179.826 177.584 0.171 0.000 1.175 23 A CA 1.945 54.091 52.037 0.183 0.000 0.628 23 A CB -0.453 18.677 19.000 0.217 0.000 0.814 23 A HN 0.458 nan 8.150 nan 0.000 0.444 24 M N -0.078 119.589 119.600 0.110 0.000 2.132 24 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 24 M C 1.853 178.183 176.300 0.049 0.000 1.065 24 M CA 1.594 56.947 55.300 0.089 0.000 1.122 24 M CB -1.328 31.314 32.600 0.071 0.000 1.365 24 M HN 0.391 nan 8.290 nan 0.000 0.411 25 K N 0.095 120.506 120.400 0.018 0.000 2.057 25 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 25 K C 2.057 178.613 176.600 -0.073 0.000 1.050 25 K CA 0.957 57.234 56.287 -0.017 0.000 0.935 25 K CB -0.384 32.105 32.500 -0.018 0.000 0.715 25 K HN 0.075 nan 8.250 nan 0.000 0.439 26 L N -0.146 120.989 121.223 -0.146 0.000 2.027 26 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 26 L C 1.497 178.081 176.870 -0.477 0.000 1.074 26 L CA 1.794 56.411 54.840 -0.371 0.000 0.745 26 L CB -0.176 41.547 42.059 -0.561 0.000 0.898 26 L HN 0.156 nan 8.230 nan 0.000 0.433 27 Y N -0.895 119.407 120.300 0.004 0.000 2.449 27 Y HA 0.253 4.803 4.550 -0.000 0.000 0.254 27 Y C 0.738 176.638 175.900 0.000 0.000 1.140 27 Y CA -0.455 57.645 58.100 0.000 0.000 1.272 27 Y CB -0.260 38.200 38.460 0.000 0.000 1.114 27 Y HN 0.190 nan 8.280 nan 0.000 0.525 28 Q N 0.858 120.718 119.800 0.100 0.000 2.443 28 Q HA -0.183 4.157 4.340 -0.000 0.000 0.337 28 Q C -2.467 173.577 176.000 0.073 0.000 1.401 28 Q CA -0.134 55.708 55.803 0.065 0.000 0.943 28 Q CB -1.382 27.376 28.738 0.033 0.000 1.177 28 Q HN 0.317 nan 8.270 nan 0.000 0.394 29 P HA -0.028 nan 4.420 nan 0.000 0.276 29 P C 0.314 177.640 177.300 0.043 0.000 1.252 29 P CA -0.081 63.056 63.100 0.062 0.000 0.802 29 P CB 0.971 32.709 31.700 0.063 0.000 1.035 30 Q N 0.505 120.327 119.800 0.036 0.000 2.049 30 Q HA -0.039 4.301 4.340 -0.000 0.000 0.198 30 Q C 0.023 176.041 176.000 0.030 0.000 0.971 30 Q CA 1.826 57.648 55.803 0.031 0.000 0.833 30 Q CB -0.101 28.657 28.738 0.034 0.000 0.896 30 Q HN 0.435 nan 8.270 nan 0.000 0.434 31 D N -1.340 119.080 120.400 0.034 0.000 2.497 31 D HA 0.674 5.314 4.640 -0.000 0.000 0.243 31 D C -1.280 175.039 176.300 0.031 0.000 1.039 31 D CA -0.247 53.770 54.000 0.029 0.000 1.052 31 D CB 1.619 42.441 40.800 0.037 0.000 1.344 31 D HN 0.201 nan 8.370 nan 0.000 0.553 32 A N -0.118 122.717 122.820 0.026 0.000 2.454 32 A HA 0.725 5.045 4.320 -0.000 0.000 0.302 32 A C -0.574 177.026 177.584 0.026 0.000 1.079 32 A CA -0.645 51.411 52.037 0.032 0.000 0.731 32 A CB 1.524 20.548 19.000 0.040 0.000 1.299 32 A HN 0.483 nan 8.150 nan 0.000 0.413 33 T N -0.579 113.993 114.554 0.030 0.000 2.829 33 T HA 0.749 5.099 4.350 -0.000 0.000 0.280 33 T C 0.055 174.770 174.700 0.025 0.000 0.999 33 T CA -0.020 62.095 62.100 0.025 0.000 0.983 33 T CB 1.262 70.147 68.868 0.028 0.000 0.968 33 T HN 1.289 nan 8.240 nan 0.000 0.446 34 T N 0.222 114.784 114.554 0.013 0.000 2.927 34 T HA 0.828 5.178 4.350 -0.000 0.000 0.286 34 T C -0.537 174.134 174.700 -0.048 0.000 1.040 34 T CA -0.878 61.223 62.100 0.001 0.000 1.010 34 T CB 1.510 70.385 68.868 0.011 0.000 1.177 34 T HN 0.984 nan 8.240 nan 0.000 0.546 35 N N -1.502 117.138 118.700 -0.101 0.000 2.934 35 N HA 0.487 5.227 4.740 -0.000 0.000 0.253 35 N C -2.849 172.471 175.510 -0.316 0.000 1.466 35 N CA -1.888 50.981 53.050 -0.300 0.000 0.858 35 N CB 0.634 38.904 38.487 -0.361 0.000 1.459 35 N HN 0.225 nan 8.380 nan 0.000 0.532 36 P HA -0.123 nan 4.420 nan 0.000 0.218 36 P C 1.068 178.346 177.300 -0.036 0.000 1.148 36 P CA 1.382 64.337 63.100 -0.243 0.000 0.822 36 P CB 0.197 31.747 31.700 -0.250 0.000 0.784 37 S N -1.131 114.605 115.700 0.060 0.000 2.371 37 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 37 S C 1.762 176.419 174.600 0.094 0.000 1.029 37 S CA 0.885 59.191 58.200 0.177 0.000 0.978 37 S CB -0.917 62.483 63.200 0.334 0.000 0.833 37 S HN -0.009 nan 8.310 nan 0.000 0.466 38 L N 1.128 122.388 121.223 0.062 0.000 2.156 38 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 38 L C 2.280 179.174 176.870 0.041 0.000 1.095 38 L CA 0.552 55.420 54.840 0.048 0.000 0.770 38 L CB -0.405 41.678 42.059 0.041 0.000 0.914 38 L HN 0.349 nan 8.230 nan 0.000 0.439 39 I N -0.302 120.283 120.570 0.026 0.000 2.252 39 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 39 I C 2.497 178.644 176.117 0.051 0.000 1.102 39 I CA 1.345 62.669 61.300 0.040 0.000 1.385 39 I CB -0.816 37.189 38.000 0.009 0.000 1.064 39 I HN 0.261 nan 8.210 nan 0.000 0.414 40 L N 1.616 122.866 121.223 0.045 0.000 2.046 40 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 40 L C 2.124 179.020 176.870 0.042 0.000 1.077 40 L CA 1.832 56.702 54.840 0.049 0.000 0.747 40 L CB -0.827 41.267 42.059 0.058 0.000 0.896 40 L HN 0.190 nan 8.230 nan 0.000 0.432 41 N N 0.442 119.164 118.700 0.038 0.000 2.084 41 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 41 N C 1.876 177.377 175.510 -0.014 0.000 1.030 41 N CA 1.673 54.733 53.050 0.016 0.000 0.849 41 N CB -0.752 37.746 38.487 0.018 0.000 1.012 41 N HN 0.506 nan 8.380 nan 0.000 0.423 42 A N 1.006 123.824 122.820 -0.004 0.000 1.933 42 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 42 A C 2.286 179.881 177.584 0.018 0.000 1.175 42 A CA 1.847 53.850 52.037 -0.056 0.000 0.628 42 A CB -0.854 18.209 19.000 0.106 0.000 0.814 42 A HN 0.322 nan 8.150 nan 0.000 0.444 43 A N -1.277 121.599 122.820 0.093 0.000 2.125 43 A HA -0.147 4.172 4.320 -0.000 0.000 0.219 43 A C 1.947 179.569 177.584 0.063 0.000 1.156 43 A CA 1.746 53.849 52.037 0.109 0.000 0.671 43 A CB -0.339 18.708 19.000 0.079 0.000 0.794 43 A HN 0.570 nan 8.150 nan 0.000 0.459 44 Q N -0.731 119.078 119.800 0.016 0.000 2.360 44 Q HA 0.303 4.643 4.340 -0.000 0.000 0.202 44 Q C -0.136 175.845 176.000 -0.032 0.000 0.915 44 Q CA -0.036 55.768 55.803 0.000 0.000 0.943 44 Q CB 0.024 28.761 28.738 -0.002 0.000 1.064 44 Q HN 0.690 nan 8.270 nan 0.000 0.511 45 I N 1.969 122.482 120.570 -0.096 0.000 2.517 45 I HA -0.018 4.152 4.170 -0.000 0.000 0.285 45 I C -1.549 174.550 176.117 -0.030 0.000 1.106 45 I CA -1.365 59.845 61.300 -0.149 0.000 1.402 45 I CB 0.960 38.689 38.000 -0.452 0.000 1.399 45 I HN 0.013 nan 8.210 nan 0.000 0.535 46 P HA -0.186 nan 4.420 nan 0.000 0.216 46 P C 0.971 178.314 177.300 0.071 0.000 1.150 46 P CA 1.308 64.427 63.100 0.031 0.000 0.843 46 P CB 0.130 31.840 31.700 0.017 0.000 0.787 47 E N -2.190 118.063 120.200 0.088 0.000 2.418 47 E HA -0.139 4.211 4.350 -0.000 0.000 0.197 47 E C 1.016 177.781 176.600 0.275 0.000 1.026 47 E CA 0.676 57.164 56.400 0.147 0.000 0.862 47 E CB -0.304 29.480 29.700 0.140 0.000 0.799 47 E HN 0.400 nan 8.360 nan 0.000 0.518 48 Y N 0.335 120.637 120.300 0.003 0.000 2.490 48 Y HA 0.031 4.581 4.550 0.000 0.000 0.281 48 Y C 2.125 178.025 175.900 0.000 0.000 1.174 48 Y CA -0.028 58.072 58.100 0.000 0.000 1.295 48 Y CB -0.120 38.340 38.460 0.001 0.000 1.062 48 Y HN -0.082 nan 8.280 nan 0.000 0.522 49 R N 1.758 122.344 120.500 0.144 0.000 2.117 49 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 49 R C 2.221 178.547 176.300 0.044 0.000 1.143 49 R CA 1.927 58.075 56.100 0.079 0.000 0.968 49 R CB -0.427 29.908 30.300 0.059 0.000 0.863 49 R HN 0.371 nan 8.270 nan 0.000 0.444 50 K N 0.169 120.588 120.400 0.031 0.000 2.063 50 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 50 K C 1.911 178.494 176.600 -0.029 0.000 1.048 50 K CA 1.775 58.062 56.287 -0.000 0.000 0.928 50 K CB -0.261 32.233 32.500 -0.009 0.000 0.713 50 K HN 0.288 nan 8.250 nan 0.000 0.442 51 L N 0.892 122.076 121.223 -0.065 0.000 2.046 51 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 51 L C 2.573 179.409 176.870 -0.056 0.000 1.077 51 L CA 1.155 55.928 54.840 -0.111 0.000 0.747 51 L CB -0.468 41.456 42.059 -0.225 0.000 0.896 51 L HN 0.220 nan 8.230 nan 0.000 0.432 52 I N -0.154 120.411 120.570 -0.009 0.000 2.226 52 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 52 I C 2.146 178.275 176.117 0.020 0.000 1.100 52 I CA 1.193 62.502 61.300 0.015 0.000 1.374 52 I CB -0.455 37.568 38.000 0.039 0.000 1.057 52 I HN 0.271 nan 8.210 nan 0.000 0.413 53 D N 1.005 121.416 120.400 0.019 0.000 2.117 53 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 53 D C 1.745 178.064 176.300 0.031 0.000 0.987 53 D CA 1.273 55.288 54.000 0.025 0.000 0.829 53 D CB -0.377 40.436 40.800 0.021 0.000 0.961 53 D HN 0.308 nan 8.370 nan 0.000 0.460 54 D N 0.828 121.236 120.400 0.013 0.000 2.117 54 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 54 D C 2.053 178.391 176.300 0.063 0.000 0.987 54 D CA 1.294 55.307 54.000 0.022 0.000 0.829 54 D CB -0.399 40.383 40.800 -0.029 0.000 0.961 54 D HN 0.138 nan 8.370 nan 0.000 0.460 55 A N 0.654 123.489 122.820 0.026 0.000 1.883 55 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 55 A C 2.548 180.239 177.584 0.178 0.000 1.186 55 A CA 1.426 53.501 52.037 0.064 0.000 0.624 55 A CB -0.803 18.195 19.000 -0.003 0.000 0.822 55 A HN 0.154 nan 8.150 nan 0.000 0.444 56 V N -0.255 119.725 119.914 0.110 0.000 2.270 56 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 56 V C 3.083 179.235 176.094 0.097 0.000 1.043 56 V CA 1.898 64.256 62.300 0.096 0.000 1.014 56 V CB -1.260 30.598 31.823 0.057 0.000 0.645 56 V HN 0.620 nan 8.190 nan 0.000 0.447 57 A N -0.905 121.971 122.820 0.092 0.000 1.908 57 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 57 A C 1.986 179.633 177.584 0.106 0.000 1.181 57 A CA 2.241 54.324 52.037 0.076 0.000 0.627 57 A CB -1.008 18.033 19.000 0.068 0.000 0.818 57 A HN 0.773 nan 8.150 nan 0.000 0.445 58 W N 0.510 121.795 121.300 -0.025 0.000 2.381 58 W HA -0.059 4.601 4.660 0.000 0.000 0.301 58 W C 2.374 178.877 176.519 -0.026 0.000 1.205 58 W CA 2.039 59.367 57.345 -0.029 0.000 1.285 58 W CB -0.120 29.316 29.460 -0.039 0.000 1.133 58 W HN 0.344 nan 8.180 nan 0.000 0.521 59 A N 0.600 123.512 122.820 0.154 0.000 1.933 59 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 59 A C 1.921 179.406 177.584 -0.166 0.000 1.175 59 A CA 1.843 53.841 52.037 -0.066 0.000 0.628 59 A CB -0.692 18.375 19.000 0.111 0.000 0.814 59 A HN 0.380 nan 8.150 nan 0.000 0.444 60 K N -0.455 119.894 120.400 -0.084 0.000 2.283 60 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 60 K C 1.202 177.722 176.600 -0.133 0.000 1.048 60 K CA 1.003 57.239 56.287 -0.085 0.000 0.948 60 K CB -0.021 32.457 32.500 -0.037 0.000 0.742 60 K HN 0.514 nan 8.250 nan 0.000 0.458 61 Q N 0.044 119.723 119.800 -0.201 0.000 2.212 61 Q HA 0.038 4.378 4.340 -0.000 0.000 0.213 61 Q C 0.686 176.484 176.000 -0.337 0.000 0.874 61 Q CA 0.210 55.878 55.803 -0.224 0.000 0.965 61 Q CB 0.896 29.524 28.738 -0.182 0.000 1.074 61 Q HN 0.270 nan 8.270 nan 0.000 0.473 62 Q N -0.853 118.714 119.800 -0.389 0.000 2.369 62 Q HA 0.131 4.471 4.340 -0.000 0.000 0.254 62 Q C 0.829 176.692 176.000 -0.228 0.000 0.858 62 Q CA 0.452 56.018 55.803 -0.395 0.000 0.961 62 Q CB 1.291 29.670 28.738 -0.599 0.000 1.119 62 Q HN 0.212 nan 8.270 nan 0.000 0.538 63 S N -0.450 115.142 115.700 -0.180 0.000 2.588 63 S HA 0.419 4.889 4.470 -0.000 0.000 0.269 63 S C -0.733 173.815 174.600 -0.086 0.000 1.157 63 S CA -0.686 57.446 58.200 -0.112 0.000 0.824 63 S CB 0.745 63.890 63.200 -0.091 0.000 1.126 63 S HN -0.023 nan 8.310 nan 0.000 0.464 64 N N 0.967 119.630 118.700 -0.061 0.000 2.270 64 N HA 0.219 4.959 4.740 -0.000 0.000 0.198 64 N C -0.939 174.550 175.510 -0.034 0.000 1.117 64 N CA -0.139 52.883 53.050 -0.045 0.000 0.845 64 N CB 0.300 38.764 38.487 -0.038 0.000 0.980 64 N HN 0.669 nan 8.380 nan 0.000 0.486 65 D N 0.719 121.097 120.400 -0.035 0.000 2.274 65 D HA 0.104 4.744 4.640 -0.000 0.000 0.239 65 D C 0.944 177.234 176.300 -0.018 0.000 1.104 65 D CA -0.288 53.698 54.000 -0.023 0.000 0.840 65 D CB 1.289 42.076 40.800 -0.022 0.000 1.100 65 D HN 0.034 nan 8.370 nan 0.000 0.477 66 R N 3.433 123.927 120.500 -0.010 0.000 2.083 66 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 66 R C 1.800 178.101 176.300 0.002 0.000 1.137 66 R CA 1.917 58.015 56.100 -0.003 0.000 0.951 66 R CB -0.152 30.148 30.300 0.000 0.000 0.851 66 R HN 0.487 nan 8.270 nan 0.000 0.434 67 A N 0.280 123.102 122.820 0.003 0.000 1.933 67 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 67 A C 2.066 179.657 177.584 0.010 0.000 1.175 67 A CA 1.577 53.620 52.037 0.009 0.000 0.628 67 A CB -0.497 18.508 19.000 0.009 0.000 0.814 67 A HN 0.489 nan 8.150 nan 0.000 0.444 68 Q N -0.200 119.601 119.800 0.002 0.000 2.123 68 Q HA -0.117 4.223 4.340 -0.000 0.000 0.199 68 Q C 2.063 178.066 176.000 0.005 0.000 0.966 68 Q CA 1.925 57.728 55.803 0.001 0.000 0.845 68 Q CB -0.384 28.345 28.738 -0.015 0.000 0.907 68 Q HN 0.745 nan 8.270 nan 0.000 0.439 69 Q N -0.237 119.561 119.800 -0.004 0.000 2.084 69 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 69 Q C 2.064 178.085 176.000 0.036 0.000 0.978 69 Q CA 1.548 57.353 55.803 0.005 0.000 0.844 69 Q CB -0.156 28.578 28.738 -0.006 0.000 0.898 69 Q HN 0.455 nan 8.270 nan 0.000 0.426 70 I N -0.030 120.558 120.570 0.030 0.000 2.151 70 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 70 I C 2.188 178.334 176.117 0.049 0.000 1.080 70 I CA 1.116 62.439 61.300 0.038 0.000 1.339 70 I CB -0.355 37.663 38.000 0.029 0.000 1.039 70 I HN 0.089 nan 8.210 nan 0.000 0.409 71 V N 0.680 120.623 119.914 0.048 0.000 2.270 71 V HA -0.284 3.836 4.120 -0.000 0.000 0.245 71 V C 2.128 178.275 176.094 0.088 0.000 1.043 71 V CA 2.026 64.359 62.300 0.055 0.000 1.014 71 V CB -0.668 31.182 31.823 0.045 0.000 0.645 71 V HN 0.384 nan 8.190 nan 0.000 0.447 72 D N 0.429 120.901 120.400 0.119 0.000 2.123 72 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 72 D C 2.159 178.644 176.300 0.309 0.000 0.992 72 D CA 1.767 55.923 54.000 0.259 0.000 0.833 72 D CB -0.248 40.666 40.800 0.190 0.000 0.954 72 D HN 0.461 nan 8.370 nan 0.000 0.455 73 A N 0.498 123.432 122.820 0.191 0.000 1.929 73 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 73 A C 2.355 179.982 177.584 0.072 0.000 1.176 73 A CA 2.246 54.375 52.037 0.153 0.000 0.628 73 A CB -0.818 18.245 19.000 0.106 0.000 0.816 73 A HN 0.378 nan 8.150 nan 0.000 0.444 74 T N -2.433 112.155 114.554 0.056 0.000 2.904 74 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 74 T C 1.320 176.017 174.700 -0.005 0.000 1.059 74 T CA 1.467 63.582 62.100 0.024 0.000 1.137 74 T CB -0.375 68.509 68.868 0.028 0.000 0.879 74 T HN 0.297 nan 8.240 nan 0.000 0.467 75 D N 1.362 121.765 120.400 0.004 0.000 2.097 75 D HA 0.004 4.644 4.640 -0.000 0.000 0.197 75 D C 2.128 178.341 176.300 -0.146 0.000 0.984 75 D CA 1.104 55.077 54.000 -0.044 0.000 0.826 75 D CB -0.289 40.508 40.800 -0.005 0.000 0.973 75 D HN 0.329 nan 8.370 nan 0.000 0.460 76 K N 0.564 120.861 120.400 -0.172 0.000 2.097 76 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 76 K C 1.938 178.369 176.600 -0.282 0.000 1.049 76 K CA 0.436 56.490 56.287 -0.388 0.000 0.933 76 K CB -0.520 31.683 32.500 -0.494 0.000 0.717 76 K HN 0.037 nan 8.250 nan 0.000 0.442 77 L N 0.303 121.438 121.223 -0.146 0.000 2.017 77 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 77 L C 2.046 178.842 176.870 -0.123 0.000 1.073 77 L CA 2.234 57.008 54.840 -0.111 0.000 0.745 77 L CB -1.038 40.998 42.059 -0.040 0.000 0.894 77 L HN 0.203 nan 8.230 nan 0.000 0.432 78 A N -1.172 121.581 122.820 -0.111 0.000 1.902 78 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 78 A C 2.236 179.738 177.584 -0.136 0.000 1.181 78 A CA 2.010 53.995 52.037 -0.087 0.000 0.623 78 A CB -1.071 17.892 19.000 -0.061 0.000 0.818 78 A HN 0.327 nan 8.150 nan 0.000 0.443 79 V N 0.780 120.521 119.914 -0.288 0.000 2.453 79 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 79 V C 2.234 178.094 176.094 -0.391 0.000 1.048 79 V CA 1.966 63.936 62.300 -0.551 0.000 1.049 79 V CB -0.998 30.288 31.823 -0.895 0.000 0.672 79 V HN 0.522 nan 8.190 nan 0.000 0.457 80 N N 0.463 118.974 118.700 -0.316 0.000 2.120 80 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 80 N C 1.754 177.143 175.510 -0.201 0.000 1.024 80 N CA 1.533 54.431 53.050 -0.253 0.000 0.852 80 N CB -0.361 37.983 38.487 -0.238 0.000 1.003 80 N HN 0.425 nan 8.380 nan 0.000 0.424 81 I N 0.464 120.930 120.570 -0.172 0.000 2.163 81 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 81 I C 2.400 178.492 176.117 -0.042 0.000 1.085 81 I CA 1.362 62.582 61.300 -0.134 0.000 1.347 81 I CB -0.746 37.238 38.000 -0.026 0.000 1.044 81 I HN 0.162 nan 8.210 nan 0.000 0.408 82 G N 1.127 109.935 108.800 0.013 0.000 2.469 82 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 82 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 82 G C 1.716 176.691 174.900 0.124 0.000 1.150 82 G CA 0.634 45.814 45.100 0.133 0.000 0.763 82 G HN 0.283 nan 8.290 nan 0.000 0.561 83 L N 0.106 121.367 121.223 0.062 0.000 2.083 83 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 83 L C 2.929 179.793 176.870 -0.011 0.000 1.083 83 L CA 0.946 55.805 54.840 0.032 0.000 0.752 83 L CB -0.272 41.755 42.059 -0.053 0.000 0.899 83 L HN 0.150 nan 8.230 nan 0.000 0.433 84 E N 0.177 120.346 120.200 -0.052 0.000 2.106 84 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 84 E C 2.276 178.870 176.600 -0.010 0.000 0.984 84 E CA 1.102 57.468 56.400 -0.057 0.000 0.806 84 E CB -0.074 29.547 29.700 -0.132 0.000 0.750 84 E HN 0.535 nan 8.360 nan 0.000 0.458 85 I N 0.794 121.371 120.570 0.012 0.000 2.252 85 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 85 I C 2.371 178.503 176.117 0.024 0.000 1.102 85 I CA 0.690 62.011 61.300 0.035 0.000 1.385 85 I CB -0.197 37.834 38.000 0.051 0.000 1.064 85 I HN 0.038 nan 8.210 nan 0.000 0.414 86 L N 0.548 121.784 121.223 0.021 0.000 2.191 86 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 86 L C 2.343 179.216 176.870 0.004 0.000 1.103 86 L CA 1.313 56.158 54.840 0.007 0.000 0.769 86 L CB -0.507 41.558 42.059 0.009 0.000 0.908 86 L HN 0.215 nan 8.230 nan 0.000 0.438 87 K N -0.026 120.376 120.400 0.004 0.000 2.280 87 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 87 K C 1.550 178.153 176.600 0.005 0.000 1.047 87 K CA 0.934 57.222 56.287 0.001 0.000 0.942 87 K CB 0.086 32.584 32.500 -0.004 0.000 0.739 87 K HN 0.335 nan 8.250 nan 0.000 0.457 88 L N 0.138 121.368 121.223 0.012 0.000 2.858 88 L HA 0.158 4.498 4.340 -0.000 0.000 0.251 88 L C -0.130 176.752 176.870 0.020 0.000 1.149 88 L CA -0.481 54.369 54.840 0.017 0.000 0.955 88 L CB 1.207 43.281 42.059 0.025 0.000 1.289 88 L HN -0.105 nan 8.230 nan 0.000 0.542 89 V N -4.193 115.731 119.914 0.016 0.000 2.789 89 V HA 0.541 4.661 4.120 -0.000 0.000 0.311 89 V C -2.388 173.710 176.094 0.006 0.000 1.073 89 V CA -1.317 60.993 62.300 0.017 0.000 0.921 89 V CB 2.160 33.996 31.823 0.023 0.000 1.009 89 V HN -0.158 nan 8.190 nan 0.000 0.426 90 P HA 0.261 nan 4.420 nan 0.000 0.239 90 P C 0.777 178.074 177.300 -0.005 0.000 1.188 90 P CA 1.040 64.140 63.100 0.001 0.000 0.794 90 P CB 0.654 32.357 31.700 0.006 0.000 0.937 91 G N 0.339 109.138 108.800 -0.002 0.000 3.365 91 G HA2 0.263 4.222 3.960 -0.000 0.000 0.185 91 G HA3 0.263 4.222 3.960 -0.000 0.000 0.185 91 G C 0.023 174.904 174.900 -0.033 0.000 1.565 91 G CA -0.352 44.744 45.100 -0.007 0.000 0.984 91 G HN -0.087 nan 8.290 nan 0.000 0.604 92 R N -0.551 119.932 120.500 -0.029 0.000 2.500 92 R HA 0.476 4.816 4.340 -0.000 0.000 0.277 92 R C -1.125 175.139 176.300 -0.061 0.000 1.026 92 R CA -0.626 55.433 56.100 -0.069 0.000 1.058 92 R CB 1.718 31.985 30.300 -0.055 0.000 1.078 92 R HN 0.312 nan 8.270 nan 0.000 0.509 93 I N 0.207 120.710 120.570 -0.111 0.000 2.377 93 I HA 0.187 4.357 4.170 -0.000 0.000 0.293 93 I C -0.553 175.507 176.117 -0.096 0.000 0.987 93 I CA -0.108 61.142 61.300 -0.083 0.000 1.185 93 I CB 1.740 39.690 38.000 -0.083 0.000 1.341 93 I HN 0.385 nan 8.210 nan 0.000 0.455 94 S N 4.833 120.511 115.700 -0.037 0.000 2.457 94 S HA 0.596 5.066 4.470 -0.000 0.000 0.289 94 S C -0.370 174.226 174.600 -0.007 0.000 1.163 94 S CA -0.393 57.791 58.200 -0.028 0.000 1.078 94 S CB 0.663 63.862 63.200 -0.002 0.000 0.987 94 S HN 0.692 nan 8.310 nan 0.000 0.482 95 T N 2.912 117.466 114.554 -0.001 0.000 2.841 95 T HA 0.324 4.674 4.350 -0.000 0.000 0.285 95 T C -0.543 174.153 174.700 -0.007 0.000 0.991 95 T CA -0.605 61.513 62.100 0.031 0.000 0.966 95 T CB 1.424 70.383 68.868 0.152 0.000 0.962 95 T HN 0.628 nan 8.240 nan 0.000 0.438 96 E N 2.795 122.964 120.200 -0.052 0.000 2.197 96 E HA 0.493 4.842 4.350 -0.000 0.000 0.281 96 E C 0.389 176.947 176.600 -0.070 0.000 0.995 96 E CA -0.892 55.456 56.400 -0.085 0.000 0.808 96 E CB 0.956 30.544 29.700 -0.187 0.000 1.093 96 E HN 0.537 nan 8.360 nan 0.000 0.394 97 V N 1.976 121.861 119.914 -0.048 0.000 3.139 97 V HA 0.059 4.179 4.120 -0.000 0.000 0.307 97 V C 0.447 176.521 176.094 -0.033 0.000 1.095 97 V CA -0.728 61.554 62.300 -0.031 0.000 1.160 97 V CB 1.016 32.826 31.823 -0.021 0.000 1.003 97 V HN 0.814 nan 8.190 nan 0.000 0.489 98 D N 2.824 123.217 120.400 -0.012 0.000 2.570 98 D HA 0.045 4.685 4.640 -0.000 0.000 0.243 98 D C 1.123 177.439 176.300 0.025 0.000 1.171 98 D CA 0.926 54.931 54.000 0.009 0.000 0.879 98 D CB 1.140 41.952 40.800 0.020 0.000 1.143 98 D HN 0.966 nan 8.370 nan 0.000 0.511 99 A N 5.308 128.162 122.820 0.057 0.000 2.125 99 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 99 A C 2.072 179.699 177.584 0.072 0.000 1.156 99 A CA 0.879 52.969 52.037 0.088 0.000 0.671 99 A CB -0.177 18.949 19.000 0.210 0.000 0.794 99 A HN 0.702 nan 8.150 nan 0.000 0.459 100 R N -0.528 120.019 120.500 0.078 0.000 2.293 100 R HA 0.021 4.361 4.340 -0.000 0.000 0.219 100 R C 0.828 177.178 176.300 0.083 0.000 1.091 100 R CA 0.814 56.967 56.100 0.088 0.000 1.004 100 R CB -0.313 30.034 30.300 0.078 0.000 0.865 100 R HN 0.511 nan 8.270 nan 0.000 0.469 101 L N -0.283 120.968 121.223 0.047 0.000 2.628 101 L HA 0.133 4.473 4.340 -0.000 0.000 0.229 101 L C 1.352 178.220 176.870 -0.004 0.000 1.137 101 L CA 0.003 54.864 54.840 0.035 0.000 0.909 101 L CB 0.338 42.407 42.059 0.018 0.000 1.137 101 L HN 0.048 nan 8.230 nan 0.000 0.470 102 S N -0.351 115.307 115.700 -0.070 0.000 2.419 102 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 102 S C 1.035 175.417 174.600 -0.363 0.000 1.016 102 S CA 1.223 59.264 58.200 -0.266 0.000 0.974 102 S CB -0.193 62.739 63.200 -0.448 0.000 0.786 102 S HN 0.463 nan 8.310 nan 0.000 0.492 103 Y N 0.654 120.977 120.300 0.037 0.000 2.658 103 Y HA 0.411 4.961 4.550 -0.000 0.000 0.276 103 Y C 0.157 176.079 175.900 0.037 0.000 1.167 103 Y CA -0.837 57.289 58.100 0.044 0.000 1.230 103 Y CB 0.381 38.871 38.460 0.050 0.000 1.144 103 Y HN 0.029 nan 8.280 nan 0.000 0.529 104 D N -0.491 119.976 120.400 0.112 0.000 2.440 104 D HA 0.173 4.813 4.640 -0.000 0.000 0.252 104 D C 0.668 176.984 176.300 0.026 0.000 1.180 104 D CA -0.007 54.038 54.000 0.076 0.000 0.894 104 D CB 1.528 42.371 40.800 0.071 0.000 1.111 104 D HN 0.041 nan 8.370 nan 0.000 0.544 105 T N 2.228 116.793 114.554 0.017 0.000 2.737 105 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 105 T C 1.476 176.165 174.700 -0.019 0.000 1.038 105 T CA 0.904 62.990 62.100 -0.023 0.000 1.144 105 T CB 0.265 69.110 68.868 -0.038 0.000 0.866 105 T HN 0.352 nan 8.240 nan 0.000 0.434 106 E N 1.250 121.449 120.200 -0.001 0.000 2.072 106 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 106 E C 2.501 179.102 176.600 0.001 0.000 0.985 106 E CA 1.085 57.484 56.400 -0.001 0.000 0.801 106 E CB -0.599 29.105 29.700 0.007 0.000 0.750 106 E HN 0.489 nan 8.360 nan 0.000 0.452 107 A N 0.606 123.432 122.820 0.009 0.000 1.969 107 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 107 A C 2.477 180.063 177.584 0.004 0.000 1.169 107 A CA 1.652 53.696 52.037 0.012 0.000 0.635 107 A CB -0.352 18.661 19.000 0.022 0.000 0.810 107 A HN 0.159 nan 8.150 nan 0.000 0.445 108 S N -0.318 115.378 115.700 -0.006 0.000 2.357 108 S HA -0.041 4.429 4.470 -0.000 0.000 0.221 108 S C 1.811 176.398 174.600 -0.022 0.000 1.031 108 S CA 1.154 59.342 58.200 -0.019 0.000 0.982 108 S CB -0.428 62.750 63.200 -0.037 0.000 0.853 108 S HN 0.542 nan 8.310 nan 0.000 0.458 109 I N 1.846 122.401 120.570 -0.026 0.000 2.151 109 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 109 I C 2.690 178.800 176.117 -0.012 0.000 1.080 109 I CA 1.315 62.601 61.300 -0.024 0.000 1.339 109 I CB -0.493 37.491 38.000 -0.027 0.000 1.039 109 I HN 0.273 nan 8.210 nan 0.000 0.409 110 A N 0.440 123.258 122.820 -0.005 0.000 1.908 110 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 110 A C 2.265 179.853 177.584 0.008 0.000 1.181 110 A CA 2.167 54.206 52.037 0.003 0.000 0.627 110 A CB -0.468 18.537 19.000 0.007 0.000 0.818 110 A HN 0.277 nan 8.150 nan 0.000 0.445 111 K N 0.111 120.514 120.400 0.006 0.000 2.103 111 K HA 0.113 4.433 4.320 -0.000 0.000 0.204 111 K C 1.987 178.592 176.600 0.009 0.000 1.052 111 K CA 1.486 57.778 56.287 0.010 0.000 0.945 111 K CB -0.604 31.900 32.500 0.007 0.000 0.722 111 K HN 0.304 nan 8.250 nan 0.000 0.443 112 A N 1.073 123.894 122.820 0.001 0.000 1.883 112 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 112 A C 1.971 179.561 177.584 0.010 0.000 1.186 112 A CA 1.970 54.008 52.037 0.001 0.000 0.624 112 A CB -0.484 18.507 19.000 -0.015 0.000 0.822 112 A HN 0.374 nan 8.150 nan 0.000 0.444 113 K N -1.064 119.340 120.400 0.007 0.000 2.097 113 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 113 K C 2.326 178.941 176.600 0.025 0.000 1.049 113 K CA 1.461 57.756 56.287 0.012 0.000 0.933 113 K CB -0.142 32.362 32.500 0.007 0.000 0.717 113 K HN 0.329 nan 8.250 nan 0.000 0.442 114 R N 1.648 122.163 120.500 0.026 0.000 2.081 114 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 114 R C 1.916 178.235 176.300 0.032 0.000 1.131 114 R CA 1.413 57.534 56.100 0.035 0.000 0.960 114 R CB -0.638 29.684 30.300 0.037 0.000 0.856 114 R HN 0.146 nan 8.270 nan 0.000 0.436 115 L N -0.208 121.034 121.223 0.032 0.000 2.056 115 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 115 L C 2.238 179.181 176.870 0.123 0.000 1.078 115 L CA 0.728 55.592 54.840 0.040 0.000 0.749 115 L CB -0.455 41.644 42.059 0.067 0.000 0.901 115 L HN 0.176 nan 8.230 nan 0.000 0.433 116 I N 0.446 121.085 120.570 0.114 0.000 2.264 116 I HA -0.328 3.842 4.170 -0.000 0.000 0.248 116 I C 2.575 178.746 176.117 0.091 0.000 1.111 116 I CA 1.569 62.936 61.300 0.113 0.000 1.382 116 I CB -0.876 37.146 38.000 0.037 0.000 1.060 116 I HN 0.362 nan 8.210 nan 0.000 0.418 117 K N 0.575 121.008 120.400 0.055 0.000 2.057 117 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 117 K C 2.151 178.768 176.600 0.028 0.000 1.049 117 K CA 1.255 57.568 56.287 0.044 0.000 0.931 117 K CB 0.030 32.558 32.500 0.047 0.000 0.714 117 K HN 0.080 nan 8.250 nan 0.000 0.440 118 L N 0.288 121.501 121.223 -0.018 0.000 2.017 118 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 118 L C 2.152 178.920 176.870 -0.170 0.000 1.073 118 L CA 1.654 56.405 54.840 -0.148 0.000 0.745 118 L CB -0.961 40.918 42.059 -0.299 0.000 0.894 118 L HN 0.192 nan 8.230 nan 0.000 0.432 119 Y N 0.217 120.461 120.300 -0.093 0.000 2.114 119 Y HA -0.237 4.312 4.550 -0.000 0.000 0.284 119 Y C 2.543 178.404 175.900 -0.066 0.000 1.143 119 Y CA 1.559 59.606 58.100 -0.087 0.000 1.135 119 Y CB -0.635 37.778 38.460 -0.078 0.000 0.980 119 Y HN 0.286 nan 8.280 nan 0.000 0.499 120 N N 0.255 119.026 118.700 0.120 0.000 2.061 120 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 120 N C 1.305 176.835 175.510 0.032 0.000 1.030 120 N CA 1.746 54.830 53.050 0.056 0.000 0.856 120 N CB -0.657 37.853 38.487 0.039 0.000 1.023 120 N HN 0.350 nan 8.380 nan 0.000 0.424 121 D N 0.282 120.695 120.400 0.021 0.000 2.218 121 D HA -0.037 4.602 4.640 -0.000 0.000 0.204 121 D C 1.256 177.555 176.300 -0.003 0.000 0.976 121 D CA 0.750 54.761 54.000 0.018 0.000 0.853 121 D CB -0.194 40.628 40.800 0.037 0.000 0.939 121 D HN 0.297 nan 8.370 nan 0.000 0.481 122 A N -0.579 122.225 122.820 -0.026 0.000 2.251 122 A HA 0.450 4.770 4.320 -0.000 0.000 0.209 122 A C 1.686 179.268 177.584 -0.004 0.000 1.187 122 A CA 0.863 52.877 52.037 -0.038 0.000 0.823 122 A CB -0.107 18.841 19.000 -0.088 0.000 0.846 122 A HN 0.216 nan 8.150 nan 0.000 0.486 123 G N -0.963 107.844 108.800 0.012 0.000 2.141 123 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.242 123 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.242 123 G C -0.134 174.776 174.900 0.017 0.000 0.982 123 G CA 0.150 45.257 45.100 0.012 0.000 0.662 123 G HN 0.304 nan 8.290 nan 0.000 0.527 124 I N 1.338 121.932 120.570 0.040 0.000 2.359 124 I HA 0.566 4.736 4.170 -0.000 0.000 0.294 124 I C 0.759 176.875 176.117 -0.002 0.000 0.987 124 I CA -0.757 60.560 61.300 0.029 0.000 1.225 124 I CB 1.280 39.332 38.000 0.087 0.000 1.366 124 I HN 0.102 nan 8.210 nan 0.000 0.466 125 S N 3.790 119.467 115.700 -0.039 0.000 2.632 125 S HA 0.236 4.706 4.470 -0.000 0.000 0.271 125 S C 1.268 175.809 174.600 -0.099 0.000 1.260 125 S CA -0.418 57.750 58.200 -0.053 0.000 1.010 125 S CB 0.661 63.832 63.200 -0.049 0.000 0.965 125 S HN 0.570 nan 8.310 nan 0.000 0.534 126 N N 2.328 120.971 118.700 -0.096 0.000 2.272 126 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 126 N C 0.969 176.368 175.510 -0.185 0.000 1.014 126 N CA 1.396 54.364 53.050 -0.136 0.000 0.870 126 N CB -0.357 38.067 38.487 -0.106 0.000 0.975 126 N HN 0.746 nan 8.380 nan 0.000 0.433 127 D N -0.344 119.961 120.400 -0.158 0.000 2.378 127 D HA -0.076 4.564 4.640 -0.000 0.000 0.227 127 D C 0.926 177.112 176.300 -0.189 0.000 1.012 127 D CA 0.515 54.405 54.000 -0.183 0.000 0.905 127 D CB -0.131 40.597 40.800 -0.120 0.000 0.895 127 D HN 0.226 nan 8.370 nan 0.000 0.532 128 R N -0.309 120.076 120.500 -0.190 0.000 2.397 128 R HA 0.369 4.709 4.340 -0.000 0.000 0.241 128 R C 0.092 176.233 176.300 -0.265 0.000 0.914 128 R CA -0.158 55.829 56.100 -0.190 0.000 1.071 128 R CB 0.990 31.198 30.300 -0.152 0.000 1.116 128 R HN 0.220 nan 8.270 nan 0.000 0.524 129 I N 1.619 121.999 120.570 -0.316 0.000 2.465 129 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 129 I C -0.627 175.320 176.117 -0.285 0.000 1.014 129 I CA -0.773 60.298 61.300 -0.382 0.000 1.093 129 I CB 2.209 39.902 38.000 -0.513 0.000 1.267 129 I HN -0.213 nan 8.210 nan 0.000 0.431 130 L N 6.269 127.364 121.223 -0.214 0.000 2.333 130 L HA 0.519 4.859 4.340 -0.000 0.000 0.280 130 L C -0.606 176.210 176.870 -0.091 0.000 1.004 130 L CA -0.826 53.935 54.840 -0.133 0.000 0.820 130 L CB 1.710 43.737 42.059 -0.053 0.000 1.247 130 L HN 0.369 nan 8.230 nan 0.000 0.416 131 I N 3.256 123.786 120.570 -0.068 0.000 2.352 131 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 131 I C 0.261 176.363 176.117 -0.026 0.000 1.036 131 I CA -0.211 61.067 61.300 -0.037 0.000 1.336 131 I CB 1.272 39.255 38.000 -0.029 0.000 1.407 131 I HN 0.570 nan 8.210 nan 0.000 0.497 132 K N 6.236 126.622 120.400 -0.023 0.000 2.234 132 K HA 0.591 4.911 4.320 -0.000 0.000 0.277 132 K C -1.350 175.232 176.600 -0.029 0.000 1.038 132 K CA -0.466 55.809 56.287 -0.020 0.000 0.888 132 K CB 0.802 33.289 32.500 -0.022 0.000 1.091 132 K HN 0.326 nan 8.250 nan 0.000 0.467 133 L N 3.184 124.389 121.223 -0.030 0.000 2.365 133 L HA 0.502 4.842 4.340 -0.000 0.000 0.273 133 L C -0.254 176.590 176.870 -0.042 0.000 1.000 133 L CA -0.687 54.127 54.840 -0.044 0.000 0.819 133 L CB 1.737 43.758 42.059 -0.064 0.000 1.284 133 L HN 0.674 nan 8.230 nan 0.000 0.418 134 A N 1.215 124.010 122.820 -0.043 0.000 2.511 134 A HA 0.289 4.609 4.320 -0.000 0.000 0.242 134 A C 0.744 178.275 177.584 -0.089 0.000 1.069 134 A CA -0.026 51.980 52.037 -0.052 0.000 0.763 134 A CB -0.045 18.919 19.000 -0.060 0.000 1.001 134 A HN 0.731 nan 8.150 nan 0.000 0.498 135 S N 1.959 117.614 115.700 -0.075 0.000 3.227 135 S HA 0.130 4.600 4.470 -0.000 0.000 0.249 135 S C 0.994 175.577 174.600 -0.028 0.000 1.322 135 S CA 0.379 58.539 58.200 -0.066 0.000 1.253 135 S CB -1.219 61.950 63.200 -0.051 0.000 1.076 135 S HN 0.997 nan 8.310 nan 0.000 0.471 136 T N -1.614 112.899 114.554 -0.069 0.000 2.788 136 T HA 0.094 4.444 4.350 -0.000 0.000 0.287 136 T C 1.047 175.722 174.700 -0.043 0.000 1.007 136 T CA -0.800 61.297 62.100 -0.004 0.000 1.005 136 T CB 0.582 69.391 68.868 -0.099 0.000 1.012 136 T HN 0.564 nan 8.240 nan 0.000 0.530 137 W N 0.965 122.140 121.300 -0.209 0.000 2.338 137 W HA -0.222 4.438 4.660 -0.000 0.000 0.304 137 W C 1.798 178.174 176.519 -0.239 0.000 1.212 137 W CA 1.673 58.747 57.345 -0.452 0.000 1.264 137 W CB -0.283 28.955 29.460 -0.369 0.000 1.142 137 W HN 0.730 nan 8.180 nan 0.000 0.512 138 Q N -0.096 119.689 119.800 -0.025 0.000 2.084 138 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 138 Q C 2.566 178.452 176.000 -0.190 0.000 0.978 138 Q CA 2.218 57.969 55.803 -0.088 0.000 0.844 138 Q CB -1.315 27.452 28.738 0.049 0.000 0.898 138 Q HN 0.345 nan 8.270 nan 0.000 0.426 139 G N 0.342 109.035 108.800 -0.179 0.000 2.418 139 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 139 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 139 G C 1.406 176.168 174.900 -0.230 0.000 1.158 139 G CA 0.824 45.818 45.100 -0.177 0.000 0.771 139 G HN 0.321 nan 8.290 nan 0.000 0.545 140 I N 0.075 120.444 120.570 -0.335 0.000 2.252 140 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 140 I C 2.950 178.797 176.117 -0.450 0.000 1.102 140 I CA 0.651 61.710 61.300 -0.401 0.000 1.385 140 I CB -0.118 37.559 38.000 -0.539 0.000 1.064 140 I HN 0.010 nan 8.210 nan 0.000 0.414 141 R N 0.970 121.124 120.500 -0.577 0.000 2.096 141 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 141 R C 2.357 178.498 176.300 -0.264 0.000 1.127 141 R CA 1.507 57.325 56.100 -0.470 0.000 0.968 141 R CB -0.854 29.146 30.300 -0.501 0.000 0.861 141 R HN 0.368 nan 8.270 nan 0.000 0.440 142 A N 1.419 124.111 122.820 -0.215 0.000 1.902 142 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 142 A C 2.428 179.939 177.584 -0.121 0.000 1.181 142 A CA 1.833 53.788 52.037 -0.136 0.000 0.623 142 A CB -0.564 18.371 19.000 -0.107 0.000 0.818 142 A HN 0.349 nan 8.150 nan 0.000 0.443 143 A N -0.465 122.273 122.820 -0.138 0.000 1.902 143 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 143 A C 2.026 179.548 177.584 -0.102 0.000 1.181 143 A CA 1.792 53.765 52.037 -0.106 0.000 0.623 143 A CB -0.564 18.373 19.000 -0.106 0.000 0.818 143 A HN 0.676 nan 8.150 nan 0.000 0.443 144 E N -0.746 119.368 120.200 -0.142 0.000 2.058 144 E HA -0.328 4.022 4.350 -0.000 0.000 0.194 144 E C 2.206 178.754 176.600 -0.086 0.000 0.997 144 E CA 1.719 58.046 56.400 -0.122 0.000 0.801 144 E CB -0.146 29.456 29.700 -0.163 0.000 0.746 144 E HN 0.609 nan 8.360 nan 0.000 0.450 145 Q N 0.724 120.470 119.800 -0.091 0.000 2.030 145 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 145 Q C 2.221 178.191 176.000 -0.049 0.000 0.986 145 Q CA 1.728 57.492 55.803 -0.064 0.000 0.843 145 Q CB -0.436 28.263 28.738 -0.065 0.000 0.904 145 Q HN 0.410 nan 8.270 nan 0.000 0.420 146 L N 0.458 121.650 121.223 -0.052 0.000 2.043 146 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 146 L C 2.475 179.325 176.870 -0.033 0.000 1.075 146 L CA 1.638 56.454 54.840 -0.041 0.000 0.752 146 L CB -0.621 41.412 42.059 -0.044 0.000 0.891 146 L HN 0.317 nan 8.230 nan 0.000 0.432 147 E N 0.401 120.583 120.200 -0.030 0.000 2.110 147 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 147 E C 2.140 178.733 176.600 -0.013 0.000 0.988 147 E CA 1.143 57.535 56.400 -0.012 0.000 0.804 147 E CB -0.148 29.554 29.700 0.003 0.000 0.745 147 E HN 0.516 nan 8.360 nan 0.000 0.458 148 K N 0.805 121.193 120.400 -0.021 0.000 2.152 148 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 148 K C 1.654 178.245 176.600 -0.016 0.000 1.048 148 K CA 1.049 57.325 56.287 -0.017 0.000 0.933 148 K CB -0.044 32.443 32.500 -0.022 0.000 0.721 148 K HN 0.154 nan 8.250 nan 0.000 0.447 149 E N -0.330 119.858 120.200 -0.020 0.000 2.445 149 E HA 0.050 4.400 4.350 -0.000 0.000 0.189 149 E C 0.429 177.016 176.600 -0.022 0.000 1.069 149 E CA 0.141 56.530 56.400 -0.019 0.000 0.871 149 E CB 0.469 30.157 29.700 -0.020 0.000 0.991 149 E HN 0.455 nan 8.360 nan 0.000 0.481 150 G N 1.761 110.548 108.800 -0.023 0.000 2.147 150 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 150 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 150 G C 0.092 174.961 174.900 -0.052 0.000 1.005 150 G CA -0.112 44.969 45.100 -0.033 0.000 0.713 150 G HN 0.273 nan 8.290 nan 0.000 0.515 151 I N 1.171 121.711 120.570 -0.049 0.000 2.355 151 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 151 I C -0.341 175.733 176.117 -0.071 0.000 0.999 151 I CA -0.993 60.267 61.300 -0.066 0.000 1.163 151 I CB 1.132 39.104 38.000 -0.047 0.000 1.316 151 I HN -0.026 nan 8.210 nan 0.000 0.454 152 N N 5.463 124.088 118.700 -0.124 0.000 2.499 152 N HA 0.383 5.123 4.740 -0.000 0.000 0.281 152 N C -0.917 174.548 175.510 -0.076 0.000 1.098 152 N CA -0.253 52.718 53.050 -0.131 0.000 0.979 152 N CB 1.762 39.991 38.487 -0.429 0.000 1.121 152 N HN 0.479 nan 8.380 nan 0.000 0.466 153 C N 1.130 120.447 119.300 0.027 0.000 2.614 153 C HA 0.433 4.893 4.460 -0.000 0.000 0.320 153 C C 0.265 175.303 174.990 0.080 0.000 1.200 153 C CA -0.898 58.134 59.018 0.023 0.000 1.700 153 C CB 1.455 29.195 27.740 0.001 0.000 2.275 153 C HN 0.673 nan 8.230 nan 0.000 0.492 154 N N 2.220 120.947 118.700 0.045 0.000 2.479 154 N HA 0.365 5.105 4.740 -0.000 0.000 0.261 154 N C -1.399 174.124 175.510 0.023 0.000 0.979 154 N CA -0.328 52.757 53.050 0.058 0.000 0.930 154 N CB 0.603 39.120 38.487 0.050 0.000 1.172 154 N HN 0.545 nan 8.380 nan 0.000 0.499 155 L N 2.802 124.034 121.223 0.014 0.000 2.261 155 L HA 0.331 4.671 4.340 -0.000 0.000 0.289 155 L C 0.996 177.852 176.870 -0.023 0.000 1.059 155 L CA 0.008 54.836 54.840 -0.020 0.000 0.816 155 L CB 0.504 42.541 42.059 -0.038 0.000 1.191 155 L HN 0.551 nan 8.230 nan 0.000 0.431 156 T N 3.240 117.778 114.554 -0.027 0.000 2.870 156 T HA 0.552 4.902 4.350 -0.000 0.000 0.277 156 T C 0.775 175.361 174.700 -0.190 0.000 1.000 156 T CA -0.512 61.572 62.100 -0.027 0.000 0.982 156 T CB 0.733 69.656 68.868 0.092 0.000 1.249 156 T HN 0.546 nan 8.240 nan 0.000 0.589 157 L N 0.453 121.380 121.223 -0.494 0.000 3.660 157 L HA -0.134 4.206 4.340 -0.000 0.000 0.440 157 L C -0.268 176.159 176.870 -0.738 0.000 1.262 157 L CA 0.043 54.393 54.840 -0.816 0.000 0.837 157 L CB -1.324 40.613 42.059 -0.204 0.000 1.689 157 L HN 0.464 nan 8.230 nan 0.000 0.890 158 L N -0.568 120.131 121.223 -0.873 0.000 2.262 158 L HA 0.354 4.694 4.340 -0.000 0.000 0.288 158 L C 0.529 176.982 176.870 -0.695 0.000 1.035 158 L CA -0.299 54.238 54.840 -0.505 0.000 0.820 158 L CB 0.713 42.624 42.059 -0.246 0.000 1.204 158 L HN 0.074 nan 8.230 nan 0.000 0.424 159 F N 0.577 120.502 119.950 -0.041 0.000 2.577 159 F HA 0.159 4.686 4.527 -0.000 0.000 0.276 159 F C 1.439 177.218 175.800 -0.035 0.000 1.032 159 F CA -0.182 57.791 58.000 -0.045 0.000 1.297 159 F CB 0.019 38.962 39.000 -0.095 0.000 1.061 159 F HN 0.461 nan 8.300 nan 0.000 0.680 160 S N 0.007 115.811 115.700 0.173 0.000 2.616 160 S HA 0.183 4.653 4.470 -0.000 0.000 0.277 160 S C 0.675 175.331 174.600 0.094 0.000 1.234 160 S CA -0.566 57.686 58.200 0.086 0.000 1.028 160 S CB 0.879 64.107 63.200 0.047 0.000 0.988 160 S HN 0.217 nan 8.310 nan 0.000 0.522 161 F N 2.117 122.054 119.950 -0.022 0.000 2.216 161 F HA 0.018 4.545 4.527 -0.000 0.000 0.300 161 F C 2.368 178.161 175.800 -0.012 0.000 1.085 161 F CA 1.497 59.475 58.000 -0.038 0.000 1.326 161 F CB -0.891 38.060 39.000 -0.081 0.000 1.027 161 F HN 0.792 nan 8.300 nan 0.000 0.497 162 A N 0.036 122.848 122.820 -0.014 0.000 1.908 162 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 162 A C 2.169 179.827 177.584 0.122 0.000 1.181 162 A CA 1.972 53.999 52.037 -0.017 0.000 0.627 162 A CB -0.908 18.018 19.000 -0.123 0.000 0.818 162 A HN 0.584 nan 8.150 nan 0.000 0.445 163 Q N -0.794 119.104 119.800 0.162 0.000 2.061 163 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 163 Q C 2.497 178.517 176.000 0.033 0.000 0.984 163 Q CA 1.494 57.447 55.803 0.250 0.000 0.846 163 Q CB -0.409 28.439 28.738 0.185 0.000 0.902 163 Q HN 0.698 nan 8.270 nan 0.000 0.421 164 A N 1.317 124.067 122.820 -0.116 0.000 1.865 164 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 164 A C 2.036 179.511 177.584 -0.182 0.000 1.191 164 A CA 1.750 53.708 52.037 -0.131 0.000 0.623 164 A CB -0.632 18.246 19.000 -0.203 0.000 0.826 164 A HN 0.286 nan 8.150 nan 0.000 0.444 165 R N -0.364 119.798 120.500 -0.562 0.000 2.083 165 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 165 R C 2.258 178.418 176.300 -0.233 0.000 1.137 165 R CA 1.708 57.522 56.100 -0.477 0.000 0.951 165 R CB -0.464 29.498 30.300 -0.563 0.000 0.851 165 R HN 0.429 nan 8.270 nan 0.000 0.434 166 A N 0.159 122.926 122.820 -0.087 0.000 1.933 166 A HA -0.156 4.163 4.320 -0.000 0.000 0.218 166 A C 2.463 179.939 177.584 -0.181 0.000 1.175 166 A CA 1.512 53.515 52.037 -0.056 0.000 0.628 166 A CB -0.841 18.187 19.000 0.048 0.000 0.814 166 A HN 0.606 nan 8.150 nan 0.000 0.444 167 C N -1.120 118.089 119.300 -0.151 0.000 2.446 167 C HA 0.079 4.539 4.460 -0.000 0.000 0.277 167 C C 3.322 178.171 174.990 -0.235 0.000 1.275 167 C CA 0.765 59.694 59.018 -0.148 0.000 1.727 167 C CB -1.271 26.445 27.740 -0.040 0.000 2.010 167 C HN 0.706 nan 8.230 nan 0.000 0.486 168 A N 0.534 123.106 122.820 -0.412 0.000 1.933 168 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 168 A C 1.956 179.096 177.584 -0.740 0.000 1.175 168 A CA 1.594 53.088 52.037 -0.904 0.000 0.628 168 A CB -0.541 17.386 19.000 -1.788 0.000 0.814 168 A HN 0.727 nan 8.150 nan 0.000 0.444 169 E N -0.412 119.496 120.200 -0.487 0.000 2.347 169 E HA 0.057 4.407 4.350 -0.000 0.000 0.196 169 E C 1.874 178.379 176.600 -0.157 0.000 1.008 169 E CA 0.558 56.821 56.400 -0.228 0.000 0.852 169 E CB -0.143 29.489 29.700 -0.114 0.000 0.783 169 E HN 0.618 nan 8.360 nan 0.000 0.505 170 A N 0.478 123.178 122.820 -0.200 0.000 2.169 170 A HA 0.234 4.554 4.320 -0.000 0.000 0.212 170 A C 1.736 179.246 177.584 -0.122 0.000 1.153 170 A CA 0.714 52.647 52.037 -0.173 0.000 0.756 170 A CB -0.241 18.624 19.000 -0.224 0.000 0.813 170 A HN 0.292 nan 8.150 nan 0.000 0.471 171 G N -0.258 108.469 108.800 -0.121 0.000 2.176 171 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.252 171 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.252 171 G C 0.406 175.283 174.900 -0.039 0.000 1.024 171 G CA 0.531 45.592 45.100 -0.063 0.000 0.755 171 G HN 1.760 nan 8.290 nan 0.000 0.507 172 V N -2.621 117.259 119.914 -0.057 0.000 2.963 172 V HA 0.622 4.742 4.120 -0.000 0.000 0.306 172 V C 1.572 177.694 176.094 0.046 0.000 1.077 172 V CA 0.481 62.780 62.300 -0.001 0.000 1.124 172 V CB 0.935 32.745 31.823 -0.020 0.000 0.987 172 V HN 0.488 nan 8.190 nan 0.000 0.487 173 F N 3.237 123.176 119.950 -0.018 0.000 2.146 173 F HA 0.237 4.764 4.527 -0.000 0.000 0.298 173 F C 0.658 176.473 175.800 0.023 0.000 1.096 173 F CA 1.837 59.837 58.000 -0.000 0.000 1.275 173 F CB 0.287 39.280 39.000 -0.012 0.000 1.008 173 F HN 0.574 nan 8.300 nan 0.000 0.480 174 L N 0.459 121.746 121.223 0.106 0.000 2.466 174 L HA 0.453 4.793 4.340 -0.000 0.000 0.258 174 L C -1.278 175.628 176.870 0.059 0.000 0.973 174 L CA -1.086 53.784 54.840 0.049 0.000 0.826 174 L CB 2.092 44.256 42.059 0.175 0.000 1.372 174 L HN 0.085 nan 8.230 nan 0.000 0.409 175 I N -0.278 120.312 120.570 0.034 0.000 2.603 175 I HA 0.596 4.766 4.170 -0.000 0.000 0.300 175 I C -0.641 175.477 176.117 0.001 0.000 1.017 175 I CA -0.452 60.853 61.300 0.008 0.000 1.098 175 I CB 2.248 40.236 38.000 -0.021 0.000 1.279 175 I HN 0.452 nan 8.210 nan 0.000 0.437 176 S N 5.544 121.251 115.700 0.012 0.000 2.497 176 S HA 0.363 4.833 4.470 -0.000 0.000 0.176 176 S C -2.418 172.210 174.600 0.047 0.000 1.445 176 S CA -1.113 57.113 58.200 0.044 0.000 1.092 176 S CB -0.018 63.253 63.200 0.118 0.000 1.216 176 S HN 0.544 nan 8.310 nan 0.000 0.486 177 P HA 0.066 nan 4.420 nan 0.000 0.267 177 P C -0.799 176.486 177.300 -0.025 0.000 1.205 177 P CA -0.162 62.890 63.100 -0.079 0.000 0.765 177 P CB 0.372 32.013 31.700 -0.099 0.000 0.828 178 Y N 1.864 121.912 120.300 -0.419 0.000 2.307 178 Y HA 0.113 4.663 4.550 -0.000 0.000 0.324 178 Y C 1.659 177.418 175.900 -0.235 0.000 1.238 178 Y CA -0.337 57.541 58.100 -0.369 0.000 1.280 178 Y CB 0.851 39.043 38.460 -0.445 0.000 1.248 178 Y HN 0.124 nan 8.280 nan 0.000 0.508 179 V N 0.484 120.276 119.914 -0.203 0.000 3.001 179 V HA 0.107 4.227 4.120 -0.000 0.000 0.228 179 V C 1.882 177.946 176.094 -0.049 0.000 1.204 179 V CA 1.162 63.367 62.300 -0.159 0.000 1.247 179 V CB -0.581 31.040 31.823 -0.337 0.000 1.093 179 V HN 0.942 nan 8.190 nan 0.000 0.504 180 G N 0.062 108.789 108.800 -0.121 0.000 2.418 180 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 180 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 180 G C 1.310 176.258 174.900 0.080 0.000 1.158 180 G CA 0.999 46.092 45.100 -0.012 0.000 0.771 180 G HN 0.577 nan 8.290 nan 0.000 0.545 181 E N 0.064 120.362 120.200 0.163 0.000 2.153 181 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 181 E C 2.451 179.196 176.600 0.241 0.000 0.988 181 E CA 0.477 57.018 56.400 0.235 0.000 0.811 181 E CB -0.117 29.823 29.700 0.400 0.000 0.746 181 E HN 0.517 nan 8.360 nan 0.000 0.466 182 I N 0.702 121.438 120.570 0.276 0.000 2.233 182 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 182 I C 2.508 178.803 176.117 0.298 0.000 1.093 182 I CA 0.476 61.954 61.300 0.297 0.000 1.380 182 I CB -0.198 37.956 38.000 0.257 0.000 1.067 182 I HN 0.122 nan 8.210 nan 0.000 0.413 183 L N 1.213 122.505 121.223 0.115 0.000 2.042 183 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 183 L C 1.966 178.883 176.870 0.079 0.000 1.076 183 L CA 2.060 56.895 54.840 -0.009 0.000 0.749 183 L CB -0.760 41.256 42.059 -0.071 0.000 0.893 183 L HN 0.191 nan 8.230 nan 0.000 0.432 184 D N -1.137 119.331 120.400 0.114 0.000 2.092 184 D HA -0.281 4.359 4.640 -0.000 0.000 0.193 184 D C 1.770 178.133 176.300 0.105 0.000 0.994 184 D CA 1.803 55.860 54.000 0.095 0.000 0.828 184 D CB -0.677 40.174 40.800 0.085 0.000 0.963 184 D HN 0.601 nan 8.370 nan 0.000 0.450 185 W N 0.491 121.782 121.300 -0.016 0.000 2.338 185 W HA -0.260 4.400 4.660 -0.000 0.000 0.304 185 W C 2.127 178.567 176.519 -0.133 0.000 1.212 185 W CA 1.402 58.685 57.345 -0.103 0.000 1.264 185 W CB -0.490 28.863 29.460 -0.177 0.000 1.142 185 W HN -0.011 nan 8.180 nan 0.000 0.512 186 Y N 0.474 120.911 120.300 0.228 0.000 2.200 186 Y HA -0.180 4.370 4.550 -0.000 0.000 0.290 186 Y C 2.438 178.357 175.900 0.032 0.000 1.137 186 Y CA 2.143 60.324 58.100 0.136 0.000 1.163 186 Y CB -0.687 37.837 38.460 0.107 0.000 0.988 186 Y HN -0.126 nan 8.280 nan 0.000 0.518 187 K N -0.353 120.143 120.400 0.160 0.000 2.057 187 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 187 K C 2.359 178.944 176.600 -0.024 0.000 1.050 187 K CA 1.124 57.492 56.287 0.135 0.000 0.935 187 K CB -0.359 32.213 32.500 0.121 0.000 0.715 187 K HN 0.252 nan 8.250 nan 0.000 0.439 188 A N 1.533 124.272 122.820 -0.135 0.000 1.972 188 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 188 A C 1.520 178.893 177.584 -0.352 0.000 1.169 188 A CA 1.433 53.331 52.037 -0.232 0.000 0.635 188 A CB -0.118 18.716 19.000 -0.277 0.000 0.810 188 A HN 0.255 nan 8.150 nan 0.000 0.446 189 N N -1.001 117.374 118.700 -0.541 0.000 2.171 189 N HA 0.058 4.798 4.740 -0.000 0.000 0.212 189 N C 0.053 175.316 175.510 -0.411 0.000 1.184 189 N CA 0.915 53.555 53.050 -0.684 0.000 0.888 189 N CB 0.979 38.530 38.487 -1.559 0.000 1.038 189 N HN 0.634 nan 8.380 nan 0.000 0.517 190 T N -3.000 111.435 114.554 -0.198 0.000 2.887 190 T HA 0.347 4.697 4.350 -0.000 0.000 0.292 190 T C 0.311 175.010 174.700 -0.002 0.000 1.087 190 T CA -0.510 61.570 62.100 -0.034 0.000 1.009 190 T CB 2.064 71.012 68.868 0.134 0.000 1.203 190 T HN -0.362 nan 8.240 nan 0.000 0.518 191 D N 0.098 120.504 120.400 0.010 0.000 2.178 191 D HA 0.026 4.666 4.640 -0.000 0.000 0.202 191 D C 0.725 177.022 176.300 -0.005 0.000 0.974 191 D CA 1.138 55.136 54.000 -0.005 0.000 0.841 191 D CB -0.038 40.756 40.800 -0.011 0.000 0.953 191 D HN 0.575 nan 8.370 nan 0.000 0.478 192 K N 1.133 121.534 120.400 0.003 0.000 2.363 192 K HA -0.007 4.313 4.320 -0.000 0.000 0.289 192 K C 1.062 177.660 176.600 -0.003 0.000 1.063 192 K CA -0.015 56.207 56.287 -0.108 0.000 0.967 192 K CB 0.471 32.796 32.500 -0.292 0.000 0.987 192 K HN -0.064 nan 8.250 nan 0.000 0.473 193 K N 3.237 123.627 120.400 -0.018 0.000 2.352 193 K HA 0.082 4.402 4.320 -0.000 0.000 0.194 193 K C -0.485 176.187 176.600 0.119 0.000 1.038 193 K CA 0.275 56.615 56.287 0.088 0.000 1.023 193 K CB 0.482 33.006 32.500 0.040 0.000 0.840 193 K HN 0.470 nan 8.250 nan 0.000 0.519 194 E N 0.219 120.398 120.200 -0.035 0.000 2.266 194 E HA 0.289 4.639 4.350 -0.000 0.000 0.268 194 E C -1.565 174.936 176.600 -0.165 0.000 0.879 194 E CA -1.035 55.373 56.400 0.014 0.000 0.762 194 E CB 1.633 31.326 29.700 -0.013 0.000 1.199 194 E HN 0.033 nan 8.360 nan 0.000 0.422 195 Y N 0.094 120.405 120.300 0.018 0.000 2.386 195 Y HA 0.396 4.946 4.550 0.000 0.000 0.334 195 Y C 0.053 175.958 175.900 0.009 0.000 1.002 195 Y CA -0.898 57.209 58.100 0.012 0.000 1.068 195 Y CB 1.961 40.428 38.460 0.012 0.000 1.203 195 Y HN 0.655 nan 8.280 nan 0.000 0.443 196 A N 4.902 127.790 122.820 0.113 0.000 2.445 196 A HA 0.295 4.615 4.320 -0.000 0.000 0.242 196 A C -1.708 175.930 177.584 0.090 0.000 1.075 196 A CA -0.998 51.085 52.037 0.077 0.000 0.777 196 A CB 0.121 19.145 19.000 0.039 0.000 1.013 196 A HN 0.639 nan 8.150 nan 0.000 0.493 197 P HA -0.235 nan 4.420 nan 0.000 0.216 197 P C 1.590 178.914 177.300 0.039 0.000 1.157 197 P CA 2.568 65.696 63.100 0.047 0.000 0.880 197 P CB 0.100 31.815 31.700 0.025 0.000 0.791 198 A N 0.186 123.025 122.820 0.031 0.000 2.070 198 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 198 A C 2.011 179.615 177.584 0.034 0.000 1.159 198 A CA 1.696 53.747 52.037 0.023 0.000 0.656 198 A CB -1.023 17.986 19.000 0.015 0.000 0.800 198 A HN 0.432 nan 8.150 nan 0.000 0.453 199 E N -0.518 119.719 120.200 0.061 0.000 2.489 199 E HA 0.004 4.354 4.350 -0.000 0.000 0.204 199 E C -0.173 176.501 176.600 0.123 0.000 1.006 199 E CA -0.282 56.172 56.400 0.091 0.000 0.936 199 E CB -0.268 29.495 29.700 0.104 0.000 1.002 199 E HN 0.384 nan 8.360 nan 0.000 0.488 200 D N 3.434 123.881 120.400 0.078 0.000 2.581 200 D HA -0.060 4.580 4.640 -0.000 0.000 0.238 200 D C -1.164 175.060 176.300 -0.126 0.000 1.145 200 D CA -0.983 52.983 54.000 -0.056 0.000 0.866 200 D CB 1.439 42.229 40.800 -0.016 0.000 1.151 200 D HN 0.072 nan 8.370 nan 0.000 0.500 201 P HA -0.049 nan 4.420 nan 0.000 0.223 201 P C 1.278 178.490 177.300 -0.146 0.000 1.151 201 P CA 0.691 63.598 63.100 -0.322 0.000 0.787 201 P CB 0.156 31.364 31.700 -0.819 0.000 0.788 202 G N 0.599 109.348 108.800 -0.085 0.000 2.402 202 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 202 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 202 G C 1.678 176.579 174.900 0.002 0.000 1.162 202 G CA 0.557 45.652 45.100 -0.008 0.000 0.777 202 G HN 0.143 nan 8.290 nan 0.000 0.539 203 V N 0.562 120.480 119.914 0.006 0.000 2.343 203 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 203 V C 3.009 179.111 176.094 0.014 0.000 1.051 203 V CA 1.456 63.773 62.300 0.027 0.000 1.036 203 V CB -0.368 31.473 31.823 0.029 0.000 0.654 203 V HN 0.238 nan 8.190 nan 0.000 0.451 204 V N -0.418 119.493 119.914 -0.005 0.000 2.358 204 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 204 V C 2.674 178.781 176.094 0.023 0.000 1.047 204 V CA 2.257 64.558 62.300 0.002 0.000 1.035 204 V CB -0.554 31.256 31.823 -0.021 0.000 0.658 204 V HN 0.640 nan 8.190 nan 0.000 0.452 205 S N -0.088 115.624 115.700 0.019 0.000 2.351 205 S HA -0.204 4.266 4.470 -0.000 0.000 0.220 205 S C 2.013 176.648 174.600 0.058 0.000 1.035 205 S CA 2.258 60.486 58.200 0.048 0.000 1.031 205 S CB -0.317 62.913 63.200 0.050 0.000 0.928 205 S HN 0.314 nan 8.310 nan 0.000 0.433 206 V N 1.653 121.589 119.914 0.037 0.000 2.343 206 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 206 V C 2.710 178.850 176.094 0.076 0.000 1.051 206 V CA 2.198 64.520 62.300 0.036 0.000 1.036 206 V CB -1.112 30.727 31.823 0.026 0.000 0.654 206 V HN 0.533 nan 8.190 nan 0.000 0.451 207 S N -0.426 115.313 115.700 0.065 0.000 2.382 207 S HA -0.226 4.244 4.470 -0.000 0.000 0.228 207 S C 1.903 176.602 174.600 0.163 0.000 1.027 207 S CA 1.600 59.852 58.200 0.085 0.000 0.991 207 S CB -0.272 62.954 63.200 0.043 0.000 0.823 207 S HN 0.712 nan 8.310 nan 0.000 0.469 208 E N 0.623 120.907 120.200 0.140 0.000 2.107 208 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 208 E C 1.918 178.677 176.600 0.265 0.000 0.982 208 E CA 0.680 57.183 56.400 0.171 0.000 0.809 208 E CB -0.171 29.595 29.700 0.109 0.000 0.756 208 E HN 0.469 nan 8.360 nan 0.000 0.459 209 I N 0.297 121.003 120.570 0.227 0.000 2.202 209 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 209 I C 2.339 178.563 176.117 0.178 0.000 1.091 209 I CA 1.014 62.435 61.300 0.202 0.000 1.368 209 I CB -0.249 37.739 38.000 -0.020 0.000 1.058 209 I HN 0.137 nan 8.210 nan 0.000 0.410 210 Y N 1.795 122.106 120.300 0.019 0.000 2.097 210 Y HA -0.347 4.203 4.550 0.000 0.000 0.282 210 Y C 2.757 178.741 175.900 0.140 0.000 1.152 210 Y CA 1.748 59.873 58.100 0.042 0.000 1.136 210 Y CB -0.148 38.333 38.460 0.035 0.000 0.975 210 Y HN 0.140 nan 8.280 nan 0.000 0.498 211 Q N -0.721 119.268 119.800 0.314 0.000 2.061 211 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 211 Q C 2.184 178.259 176.000 0.126 0.000 0.984 211 Q CA 2.119 58.034 55.803 0.185 0.000 0.846 211 Q CB -1.175 27.710 28.738 0.244 0.000 0.902 211 Q HN 0.739 nan 8.270 nan 0.000 0.421 212 Y N 0.005 120.442 120.300 0.227 0.000 2.224 212 Y HA -0.283 4.267 4.550 -0.000 0.000 0.289 212 Y C 1.901 178.060 175.900 0.431 0.000 1.146 212 Y CA 1.373 59.701 58.100 0.380 0.000 1.182 212 Y CB -0.205 38.590 38.460 0.558 0.000 0.983 212 Y HN 0.048 nan 8.280 nan 0.000 0.524 213 Y N 0.507 120.925 120.300 0.197 0.000 2.163 213 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 213 Y C 2.309 178.146 175.900 -0.105 0.000 1.136 213 Y CA 1.539 59.717 58.100 0.130 0.000 1.147 213 Y CB -0.475 38.013 38.460 0.048 0.000 0.987 213 Y HN -0.010 nan 8.280 nan 0.000 0.509 214 K N 0.235 120.519 120.400 -0.193 0.000 2.103 214 K HA -0.174 4.146 4.320 -0.000 0.000 0.204 214 K C 1.966 178.126 176.600 -0.733 0.000 1.052 214 K CA 1.302 57.339 56.287 -0.417 0.000 0.945 214 K CB -0.607 31.601 32.500 -0.486 0.000 0.722 214 K HN 0.481 nan 8.250 nan 0.000 0.443 215 E N 0.431 120.019 120.200 -1.019 0.000 2.204 215 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 215 E C 0.508 176.634 176.600 -0.790 0.000 0.990 215 E CA 1.132 56.865 56.400 -1.112 0.000 0.821 215 E CB 0.047 29.273 29.700 -0.790 0.000 0.750 215 E HN 0.465 nan 8.360 nan 0.000 0.477 216 H N -1.869 116.899 119.070 -0.504 0.000 2.672 216 H HA 0.308 4.864 4.556 -0.000 0.000 0.277 216 H C 0.780 175.722 175.328 -0.644 0.000 1.074 216 H CA 0.427 56.139 56.048 -0.560 0.000 1.173 216 H CB 1.431 30.766 29.762 -0.712 0.000 1.558 216 H HN 0.286 nan 8.280 nan 0.000 0.539 217 G N 0.225 108.803 108.800 -0.370 0.000 2.153 217 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.252 217 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.252 217 G C -0.422 174.307 174.900 -0.284 0.000 0.994 217 G CA -0.203 44.728 45.100 -0.281 0.000 0.698 217 G HN 0.316 nan 8.290 nan 0.000 0.521 218 Y N 0.439 120.643 120.300 -0.160 0.000 2.497 218 Y HA 0.361 4.911 4.550 -0.000 0.000 0.334 218 Y C 1.628 177.448 175.900 -0.133 0.000 1.199 218 Y CA 0.410 58.391 58.100 -0.198 0.000 1.425 218 Y CB 0.602 38.819 38.460 -0.406 0.000 1.291 218 Y HN 0.307 nan 8.280 nan 0.000 0.562 219 E N 0.257 120.488 120.200 0.052 0.000 2.474 219 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 219 E C -0.084 176.476 176.600 -0.067 0.000 1.039 219 E CA 0.041 56.431 56.400 -0.016 0.000 0.881 219 E CB 0.232 29.914 29.700 -0.030 0.000 0.970 219 E HN 0.578 nan 8.360 nan 0.000 0.486 220 T N 1.896 116.436 114.554 -0.023 0.000 2.871 220 T HA 0.025 4.375 4.350 -0.000 0.000 0.296 220 T C 0.292 174.997 174.700 0.009 0.000 0.998 220 T CA -0.051 62.028 62.100 -0.036 0.000 1.162 220 T CB 0.910 69.826 68.868 0.081 0.000 0.947 220 T HN -0.152 nan 8.240 nan 0.000 0.536 221 V N 5.067 124.880 119.914 -0.168 0.000 2.572 221 V HA 0.087 4.207 4.120 -0.000 0.000 0.291 221 V C 0.523 176.613 176.094 -0.007 0.000 1.039 221 V CA -0.386 61.853 62.300 -0.102 0.000 1.055 221 V CB 0.917 32.631 31.823 -0.181 0.000 0.969 221 V HN 0.643 nan 8.190 nan 0.000 0.482 222 V N 6.958 126.887 119.914 0.025 0.000 2.364 222 V HA 0.383 4.503 4.120 -0.000 0.000 0.272 222 V C 0.048 176.169 176.094 0.046 0.000 1.036 222 V CA -0.176 62.120 62.300 -0.007 0.000 0.880 222 V CB 1.107 32.941 31.823 0.019 0.000 0.991 222 V HN 0.902 nan 8.190 nan 0.000 0.460 223 M N 5.009 124.624 119.600 0.025 0.000 2.018 223 M HA 0.572 5.051 4.480 -0.000 0.000 0.311 223 M C 0.496 176.820 176.300 0.041 0.000 0.928 223 M CA -0.384 54.947 55.300 0.051 0.000 0.911 223 M CB 0.853 33.487 32.600 0.057 0.000 1.447 223 M HN 0.760 nan 8.290 nan 0.000 0.407 224 G N 3.276 112.123 108.800 0.078 0.000 2.353 224 G HA2 0.488 4.448 3.960 -0.000 0.000 0.239 224 G HA3 0.488 4.448 3.960 -0.000 0.000 0.239 224 G C -0.697 174.210 174.900 0.011 0.000 1.295 224 G CA -0.075 45.068 45.100 0.071 0.000 0.884 224 G HN 0.868 nan 8.290 nan 0.000 0.537 225 A N 1.382 124.001 122.820 -0.335 0.000 2.498 225 A HA 0.817 5.137 4.320 -0.000 0.000 0.298 225 A C 0.371 177.323 177.584 -1.054 0.000 1.075 225 A CA 0.097 51.820 52.037 -0.525 0.000 0.714 225 A CB 1.431 20.193 19.000 -0.396 0.000 1.299 225 A HN 2.178 nan 8.150 nan 0.000 0.407 226 S N -0.503 114.673 115.700 -0.873 0.000 4.017 226 S HA -0.105 4.365 4.470 -0.000 0.000 0.565 226 S C -0.779 173.443 174.600 -0.630 0.000 0.723 226 S CA 0.205 57.972 58.200 -0.720 0.000 1.352 226 S CB -1.759 60.815 63.200 -1.044 0.000 0.795 226 S HN 0.953 nan 8.310 nan 0.000 0.742 227 F N 2.697 122.581 119.950 -0.109 0.000 2.432 227 F HA 0.636 5.163 4.527 -0.000 0.000 0.329 227 F C 1.624 177.403 175.800 -0.035 0.000 1.076 227 F CA -1.004 56.959 58.000 -0.063 0.000 1.018 227 F CB 0.768 39.730 39.000 -0.062 0.000 1.201 227 F HN 0.160 nan 8.300 nan 0.000 0.489 228 R N 0.852 121.453 120.500 0.169 0.000 2.206 228 R HA 0.178 4.518 4.340 -0.000 0.000 0.198 228 R C -0.505 175.850 176.300 0.091 0.000 0.986 228 R CA 0.307 56.468 56.100 0.101 0.000 1.029 228 R CB -0.427 29.918 30.300 0.075 0.000 0.966 228 R HN 0.882 nan 8.270 nan 0.000 0.487 229 N N -1.588 117.175 118.700 0.105 0.000 2.927 229 N HA 0.081 4.821 4.740 -0.000 0.000 0.248 229 N C 0.515 176.029 175.510 0.006 0.000 1.443 229 N CA -0.673 52.406 53.050 0.048 0.000 0.870 229 N CB 0.393 38.907 38.487 0.044 0.000 1.444 229 N HN -0.106 nan 8.380 nan 0.000 0.519 230 I N -3.576 116.975 120.570 -0.031 0.000 2.876 230 I HA 0.309 4.479 4.170 -0.000 0.000 0.264 230 I C 1.620 177.692 176.117 -0.075 0.000 1.204 230 I CA 0.768 62.017 61.300 -0.085 0.000 1.485 230 I CB -0.484 37.471 38.000 -0.076 0.000 1.103 230 I HN 0.649 nan 8.210 nan 0.000 0.446 231 G N 1.478 110.260 108.800 -0.029 0.000 2.442 231 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 231 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 231 G C 1.479 176.370 174.900 -0.015 0.000 1.141 231 G CA 0.998 46.089 45.100 -0.015 0.000 0.763 231 G HN 0.552 nan 8.290 nan 0.000 0.554 232 E N -0.059 120.147 120.200 0.010 0.000 2.077 232 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 232 E C 2.515 179.093 176.600 -0.037 0.000 0.989 232 E CA 0.694 57.133 56.400 0.065 0.000 0.800 232 E CB -0.146 29.698 29.700 0.241 0.000 0.746 232 E HN 0.502 nan 8.360 nan 0.000 0.452 233 I N 0.946 121.353 120.570 -0.272 0.000 2.179 233 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 233 I C 2.275 178.260 176.117 -0.219 0.000 1.088 233 I CA 1.064 62.074 61.300 -0.484 0.000 1.357 233 I CB -0.218 37.398 38.000 -0.640 0.000 1.051 233 I HN 0.105 nan 8.210 nan 0.000 0.409 234 L N 0.072 121.209 121.223 -0.143 0.000 2.131 234 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 234 L C 2.373 179.202 176.870 -0.069 0.000 1.092 234 L CA 0.946 55.736 54.840 -0.083 0.000 0.759 234 L CB -0.531 41.494 42.059 -0.056 0.000 0.903 234 L HN 0.187 nan 8.230 nan 0.000 0.435 235 E N 0.390 120.556 120.200 -0.057 0.000 2.338 235 E HA -0.089 4.261 4.350 -0.000 0.000 0.197 235 E C 1.655 178.219 176.600 -0.060 0.000 1.007 235 E CA 0.866 57.240 56.400 -0.044 0.000 0.849 235 E CB 0.064 29.756 29.700 -0.013 0.000 0.774 235 E HN 0.424 nan 8.360 nan 0.000 0.506 236 L N -0.320 120.864 121.223 -0.065 0.000 2.769 236 L HA 0.408 4.748 4.340 -0.000 0.000 0.240 236 L C 0.347 177.153 176.870 -0.107 0.000 1.163 236 L CA -0.446 54.346 54.840 -0.080 0.000 0.962 236 L CB 0.172 42.229 42.059 -0.004 0.000 1.258 236 L HN -0.038 nan 8.230 nan 0.000 0.513 237 A N 0.437 123.199 122.820 -0.096 0.000 2.561 237 A HA 0.363 4.683 4.320 -0.000 0.000 0.251 237 A C 1.382 178.889 177.584 -0.128 0.000 1.062 237 A CA 1.137 53.139 52.037 -0.060 0.000 0.761 237 A CB -0.269 18.708 19.000 -0.040 0.000 0.986 237 A HN 0.650 nan 8.150 nan 0.000 0.510 238 G N 0.738 109.516 108.800 -0.037 0.000 2.278 238 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.210 238 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.210 238 G C 0.733 175.573 174.900 -0.100 0.000 1.000 238 G CA 0.061 45.124 45.100 -0.062 0.000 0.635 238 G HN 1.548 nan 8.290 nan 0.000 0.495 239 C N 2.384 121.585 119.300 -0.165 0.000 2.611 239 C HA 0.373 4.833 4.460 -0.000 0.000 0.416 239 C C 2.099 177.146 174.990 0.096 0.000 1.366 239 C CA 0.738 59.702 59.018 -0.091 0.000 1.761 239 C CB -0.268 27.443 27.740 -0.048 0.000 2.619 239 C HN 0.540 nan 8.230 nan 0.000 0.606 240 D N 2.515 123.045 120.400 0.217 0.000 2.126 240 D HA -0.118 4.522 4.640 -0.000 0.000 0.190 240 D C 0.889 177.252 176.300 0.105 0.000 1.001 240 D CA 1.693 55.792 54.000 0.165 0.000 0.841 240 D CB -0.001 40.883 40.800 0.140 0.000 0.949 240 D HN 0.693 nan 8.370 nan 0.000 0.446 241 R N -0.878 119.678 120.500 0.092 0.000 2.808 241 R HA 0.708 5.048 4.340 -0.000 0.000 0.272 241 R C -0.855 175.492 176.300 0.079 0.000 0.995 241 R CA -0.742 55.403 56.100 0.076 0.000 0.917 241 R CB 2.155 32.499 30.300 0.075 0.000 1.217 241 R HN -0.068 nan 8.270 nan 0.000 0.471 242 L N 0.695 121.960 121.223 0.071 0.000 2.439 242 L HA 0.355 4.695 4.340 -0.000 0.000 0.270 242 L C -0.433 176.497 176.870 0.099 0.000 0.972 242 L CA -0.672 54.233 54.840 0.107 0.000 0.836 242 L CB 2.487 44.568 42.059 0.037 0.000 1.255 242 L HN 0.573 nan 8.230 nan 0.000 0.404 243 T N 4.615 119.258 114.554 0.149 0.000 2.799 243 T HA 0.734 5.084 4.350 -0.000 0.000 0.286 243 T C -0.542 174.257 174.700 0.166 0.000 0.973 243 T CA -0.119 62.045 62.100 0.106 0.000 1.035 243 T CB 0.165 69.070 68.868 0.061 0.000 0.932 243 T HN 0.360 nan 8.240 nan 0.000 0.469 244 I N 3.776 124.389 120.570 0.071 0.000 2.569 244 I HA 0.510 4.680 4.170 -0.000 0.000 0.290 244 I C 0.340 176.452 176.117 -0.009 0.000 1.088 244 I CA -1.366 59.960 61.300 0.044 0.000 1.047 244 I CB 1.917 39.859 38.000 -0.097 0.000 1.237 244 I HN 0.699 nan 8.210 nan 0.000 0.421 245 A N 7.066 129.895 122.820 0.015 0.000 2.445 245 A HA 0.388 4.708 4.320 -0.000 0.000 0.242 245 A C -1.757 175.784 177.584 -0.071 0.000 1.075 245 A CA -0.912 51.120 52.037 -0.008 0.000 0.777 245 A CB -0.139 18.872 19.000 0.020 0.000 1.013 245 A HN 0.581 nan 8.150 nan 0.000 0.493 246 P HA -0.170 nan 4.420 nan 0.000 0.216 246 P C 1.611 178.862 177.300 -0.081 0.000 1.154 246 P CA 2.178 65.229 63.100 -0.081 0.000 0.865 246 P CB -0.049 31.692 31.700 0.068 0.000 0.789 247 T N -0.448 114.093 114.554 -0.021 0.000 2.685 247 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 247 T C 1.636 176.311 174.700 -0.042 0.000 1.034 247 T CA 1.276 63.371 62.100 -0.009 0.000 1.149 247 T CB -0.813 68.059 68.868 0.007 0.000 0.860 247 T HN 0.111 nan 8.240 nan 0.000 0.449 248 L N -0.205 120.974 121.223 -0.074 0.000 2.307 248 L HA 0.161 4.501 4.340 -0.000 0.000 0.211 248 L C 2.364 179.135 176.870 -0.166 0.000 1.099 248 L CA 0.392 55.175 54.840 -0.094 0.000 0.816 248 L CB -0.442 41.570 42.059 -0.078 0.000 0.952 248 L HN 0.230 nan 8.230 nan 0.000 0.455 249 L N 0.265 121.318 121.223 -0.283 0.000 2.042 249 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 249 L C 2.719 179.396 176.870 -0.321 0.000 1.076 249 L CA 1.508 56.060 54.840 -0.480 0.000 0.749 249 L CB -0.491 40.936 42.059 -1.054 0.000 0.893 249 L HN 0.257 nan 8.230 nan 0.000 0.432 250 K N 0.376 120.674 120.400 -0.170 0.000 2.032 250 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 250 K C 1.966 178.590 176.600 0.039 0.000 1.048 250 K CA 1.833 58.178 56.287 0.096 0.000 0.927 250 K CB -0.026 32.550 32.500 0.126 0.000 0.712 250 K HN 0.342 nan 8.250 nan 0.000 0.441 251 E N 0.493 120.687 120.200 -0.010 0.000 2.077 251 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 251 E C 2.149 178.736 176.600 -0.021 0.000 0.989 251 E CA 1.312 57.705 56.400 -0.012 0.000 0.800 251 E CB -0.101 29.584 29.700 -0.024 0.000 0.746 251 E HN 0.306 nan 8.360 nan 0.000 0.452 252 L N 0.568 121.761 121.223 -0.050 0.000 2.017 252 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 252 L C 2.629 179.494 176.870 -0.008 0.000 1.073 252 L CA 1.089 55.901 54.840 -0.047 0.000 0.745 252 L CB -0.506 41.501 42.059 -0.087 0.000 0.894 252 L HN 0.144 nan 8.230 nan 0.000 0.432 253 A N -0.353 122.482 122.820 0.025 0.000 1.972 253 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 253 A C 2.067 179.680 177.584 0.050 0.000 1.169 253 A CA 1.560 53.640 52.037 0.071 0.000 0.635 253 A CB -0.370 18.738 19.000 0.179 0.000 0.810 253 A HN 0.487 nan 8.150 nan 0.000 0.446 254 E N -0.303 119.921 120.200 0.041 0.000 2.478 254 E HA 0.064 4.414 4.350 -0.000 0.000 0.194 254 E C 0.219 176.828 176.600 0.015 0.000 1.045 254 E CA 0.019 56.436 56.400 0.028 0.000 0.868 254 E CB 0.172 29.890 29.700 0.030 0.000 0.885 254 E HN 0.385 nan 8.360 nan 0.000 0.505 255 S N 1.283 116.988 115.700 0.009 0.000 2.480 255 S HA 0.111 4.581 4.470 -0.000 0.000 0.286 255 S C -0.279 174.323 174.600 0.004 0.000 1.180 255 S CA -0.686 57.516 58.200 0.003 0.000 1.075 255 S CB 0.739 63.936 63.200 -0.005 0.000 0.996 255 S HN -0.053 nan 8.310 nan 0.000 0.487 256 E N 2.127 122.330 120.200 0.004 0.000 2.277 256 E HA 0.640 4.990 4.350 -0.000 0.000 0.274 256 E C 0.362 176.965 176.600 0.005 0.000 1.022 256 E CA 0.056 56.459 56.400 0.005 0.000 0.853 256 E CB 1.338 31.041 29.700 0.005 0.000 1.086 256 E HN 1.039 nan 8.360 nan 0.000 0.397 257 G N 0.337 109.141 108.800 0.007 0.000 2.841 257 G HA2 0.268 4.228 3.960 -0.000 0.000 0.684 257 G HA3 0.268 4.228 3.960 -0.000 0.000 0.684 257 G C -0.637 174.272 174.900 0.016 0.000 1.273 257 G CA -0.513 44.593 45.100 0.010 0.000 0.811 257 G HN 0.591 nan 8.290 nan 0.000 0.631 258 A N 1.727 124.560 122.820 0.022 0.000 2.371 258 A HA 0.833 5.153 4.320 -0.000 0.000 0.257 258 A C 0.863 178.481 177.584 0.057 0.000 1.089 258 A CA 0.207 52.267 52.037 0.038 0.000 0.794 258 A CB 0.312 19.336 19.000 0.040 0.000 1.029 258 A HN 2.115 nan 8.150 nan 0.000 0.488 259 I N -0.849 119.781 120.570 0.101 0.000 2.750 259 I HA 0.696 4.866 4.170 -0.000 0.000 0.308 259 I C -0.028 176.180 176.117 0.151 0.000 1.016 259 I CA -0.813 60.549 61.300 0.104 0.000 1.098 259 I CB 1.906 39.965 38.000 0.098 0.000 1.279 259 I HN 0.849 nan 8.210 nan 0.000 0.454 260 E N 4.795 125.003 120.200 0.013 0.000 2.248 260 E HA 0.324 4.674 4.350 -0.000 0.000 0.272 260 E C -0.735 175.623 176.600 -0.403 0.000 1.008 260 E CA -0.933 55.392 56.400 -0.124 0.000 0.856 260 E CB 1.615 31.261 29.700 -0.090 0.000 1.120 260 E HN 0.706 nan 8.360 nan 0.000 0.397 261 R N 1.985 122.006 120.500 -0.800 0.000 2.401 261 R HA 0.039 4.379 4.340 -0.000 0.000 0.299 261 R C 0.415 176.491 176.300 -0.372 0.000 1.064 261 R CA -0.095 55.493 56.100 -0.852 0.000 1.000 261 R CB 0.534 30.302 30.300 -0.886 0.000 0.973 261 R HN 0.538 nan 8.270 nan 0.000 0.438 262 K N 3.493 123.729 120.400 -0.273 0.000 2.348 262 K HA 0.087 4.407 4.320 -0.000 0.000 0.194 262 K C -0.108 176.400 176.600 -0.154 0.000 1.052 262 K CA 0.211 56.396 56.287 -0.170 0.000 1.004 262 K CB 0.297 32.719 32.500 -0.131 0.000 0.873 262 K HN 0.323 nan 8.250 nan 0.000 0.523 263 L N 1.407 122.500 121.223 -0.217 0.000 2.316 263 L HA 0.290 4.630 4.340 -0.000 0.000 0.280 263 L C -0.993 175.765 176.870 -0.187 0.000 1.006 263 L CA -0.010 54.649 54.840 -0.301 0.000 0.836 263 L CB 1.674 43.373 42.059 -0.600 0.000 1.221 263 L HN -0.098 nan 8.230 nan 0.000 0.418 264 S N 2.927 118.673 115.700 0.077 0.000 2.579 264 S HA 0.564 5.034 4.470 -0.000 0.000 0.272 264 S C -1.861 172.993 174.600 0.423 0.000 1.141 264 S CA -0.552 57.807 58.200 0.266 0.000 0.843 264 S CB 1.832 65.093 63.200 0.101 0.000 1.122 264 S HN 0.338 nan 8.310 nan 0.000 0.468 265 Y N 2.200 122.636 120.300 0.227 0.000 2.327 265 Y HA 0.517 5.067 4.550 -0.000 0.000 0.325 265 Y C -0.622 175.309 175.900 0.052 0.000 0.999 265 Y CA -0.491 57.675 58.100 0.110 0.000 1.195 265 Y CB 1.107 39.590 38.460 0.039 0.000 1.132 265 Y HN 0.695 nan 8.280 nan 0.000 0.455 266 T N 2.557 116.820 114.554 -0.486 0.000 2.791 266 T HA 0.916 5.266 4.350 -0.000 0.000 0.288 266 T C -0.015 174.252 174.700 -0.722 0.000 0.999 266 T CA -0.164 61.671 62.100 -0.442 0.000 0.952 266 T CB 1.156 69.902 68.868 -0.203 0.000 0.938 266 T HN 1.216 nan 8.240 nan 0.000 0.444 267 G N 1.564 109.941 108.800 -0.705 0.000 2.320 267 G HA2 0.400 4.360 3.960 -0.000 0.000 0.297 267 G HA3 0.400 4.360 3.960 -0.000 0.000 0.297 267 G C -1.993 172.766 174.900 -0.236 0.000 1.344 267 G CA -0.911 43.812 45.100 -0.628 0.000 0.851 267 G HN 0.891 nan 8.290 nan 0.000 0.567 268 E N -0.371 119.824 120.200 -0.009 0.000 2.191 268 E HA 0.566 4.916 4.350 -0.000 0.000 0.274 268 E C -0.382 176.275 176.600 0.094 0.000 0.948 268 E CA -0.728 55.694 56.400 0.038 0.000 0.802 268 E CB 2.043 31.739 29.700 -0.006 0.000 1.137 268 E HN 0.327 nan 8.360 nan 0.000 0.397 269 V N 5.397 125.325 119.914 0.024 0.000 2.450 269 V HA 0.026 4.146 4.120 -0.000 0.000 0.281 269 V C 0.375 176.392 176.094 -0.129 0.000 1.019 269 V CA 0.162 62.416 62.300 -0.076 0.000 1.062 269 V CB 0.296 32.063 31.823 -0.093 0.000 0.979 269 V HN 0.570 nan 8.190 nan 0.000 0.477 270 K N 3.686 123.935 120.400 -0.252 0.000 2.090 270 K HA 0.656 4.976 4.320 -0.000 0.000 0.249 270 K C 0.220 176.731 176.600 -0.149 0.000 0.995 270 K CA -0.412 55.739 56.287 -0.228 0.000 0.914 270 K CB 1.231 33.518 32.500 -0.355 0.000 1.057 270 K HN 0.673 nan 8.250 nan 0.000 0.462 271 A N 2.159 124.953 122.820 -0.043 0.000 2.462 271 A HA 0.156 4.476 4.320 -0.000 0.000 0.243 271 A C 0.099 177.756 177.584 0.123 0.000 1.076 271 A CA -0.069 51.977 52.037 0.015 0.000 0.773 271 A CB 0.024 19.037 19.000 0.021 0.000 1.010 271 A HN 0.579 nan 8.150 nan 0.000 0.493 272 R N 1.949 122.493 120.500 0.073 0.000 2.531 272 R HA 0.423 4.763 4.340 -0.000 0.000 0.273 272 R C -1.917 174.433 176.300 0.083 0.000 1.070 272 R CA -1.235 54.909 56.100 0.074 0.000 1.112 272 R CB 0.119 30.418 30.300 -0.002 0.000 1.049 272 R HN 0.664 nan 8.270 nan 0.000 0.508 273 P HA 0.130 nan 4.420 nan 0.000 0.275 273 P C -0.814 176.542 177.300 0.094 0.000 1.266 273 P CA -0.548 62.617 63.100 0.108 0.000 0.793 273 P CB 0.401 32.186 31.700 0.142 0.000 1.074 274 A N 1.152 124.023 122.820 0.084 0.000 2.507 274 A HA 0.075 4.395 4.320 -0.000 0.000 0.235 274 A C 0.612 178.252 177.584 0.092 0.000 1.070 274 A CA -0.067 52.016 52.037 0.077 0.000 0.768 274 A CB -0.373 18.667 19.000 0.066 0.000 1.011 274 A HN 0.477 nan 8.150 nan 0.000 0.502 275 R N 0.192 120.745 120.500 0.087 0.000 2.694 275 R HA 0.234 4.574 4.340 -0.000 0.000 0.268 275 R C 0.084 176.455 176.300 0.118 0.000 1.061 275 R CA -0.150 56.008 56.100 0.098 0.000 1.133 275 R CB 0.463 30.814 30.300 0.086 0.000 1.020 275 R HN 0.718 nan 8.270 nan 0.000 0.475 276 I N 2.123 122.780 120.570 0.145 0.000 2.496 276 I HA -0.005 4.165 4.170 -0.000 0.000 0.285 276 I C 0.645 176.881 176.117 0.199 0.000 1.080 276 I CA 0.098 61.502 61.300 0.173 0.000 1.404 276 I CB 0.897 39.023 38.000 0.210 0.000 1.403 276 I HN 0.725 nan 8.210 nan 0.000 0.539 277 T N 2.060 116.683 114.554 0.115 0.000 2.828 277 T HA 0.119 4.469 4.350 -0.000 0.000 0.290 277 T C 1.001 175.590 174.700 -0.184 0.000 1.019 277 T CA -0.355 61.770 62.100 0.043 0.000 1.031 277 T CB 1.358 70.231 68.868 0.008 0.000 1.001 277 T HN 0.788 nan 8.240 nan 0.000 0.531 278 E N 0.696 120.592 120.200 -0.507 0.000 2.097 278 E HA -0.177 4.172 4.350 -0.000 0.000 0.196 278 E C 2.160 178.467 176.600 -0.488 0.000 1.000 278 E CA 1.538 57.221 56.400 -1.196 0.000 0.804 278 E CB -0.282 28.751 29.700 -1.111 0.000 0.740 278 E HN 0.721 nan 8.360 nan 0.000 0.454 279 S N 0.423 115.985 115.700 -0.230 0.000 2.356 279 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 279 S C 1.737 176.349 174.600 0.020 0.000 1.032 279 S CA 1.402 59.553 58.200 -0.081 0.000 1.005 279 S CB -0.215 62.955 63.200 -0.051 0.000 0.867 279 S HN 0.328 nan 8.310 nan 0.000 0.449 280 E N 0.158 120.377 120.200 0.032 0.000 2.077 280 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 280 E C 1.786 178.487 176.600 0.169 0.000 0.989 280 E CA 1.101 57.574 56.400 0.123 0.000 0.800 280 E CB -0.236 29.527 29.700 0.104 0.000 0.746 280 E HN 0.576 nan 8.360 nan 0.000 0.452 281 F N 1.479 121.403 119.950 -0.043 0.000 2.095 281 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 281 F C 1.869 177.675 175.800 0.010 0.000 1.104 281 F CA 1.382 59.373 58.000 -0.015 0.000 1.232 281 F CB -0.158 38.793 39.000 -0.082 0.000 0.987 281 F HN -0.088 nan 8.300 nan 0.000 0.475 282 L N -0.404 120.837 121.223 0.030 0.000 2.017 282 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 282 L C 2.577 179.417 176.870 -0.050 0.000 1.073 282 L CA 1.673 56.485 54.840 -0.046 0.000 0.745 282 L CB -1.129 40.956 42.059 0.042 0.000 0.894 282 L HN 0.528 nan 8.230 nan 0.000 0.432 283 W N 1.322 122.567 121.300 -0.092 0.000 2.317 283 W HA -0.275 4.385 4.660 -0.000 0.000 0.318 283 W C 2.290 178.754 176.519 -0.091 0.000 1.227 283 W CA 1.952 59.253 57.345 -0.074 0.000 1.269 283 W CB -0.225 29.206 29.460 -0.049 0.000 1.155 283 W HN 0.295 nan 8.180 nan 0.000 0.484 284 Q N -1.328 118.387 119.800 -0.142 0.000 2.123 284 Q HA -0.244 4.096 4.340 -0.000 0.000 0.199 284 Q C 2.108 177.930 176.000 -0.297 0.000 0.966 284 Q CA 1.779 57.461 55.803 -0.202 0.000 0.845 284 Q CB -0.597 28.153 28.738 0.019 0.000 0.907 284 Q HN 0.422 nan 8.270 nan 0.000 0.439 285 H N 1.280 120.067 119.070 -0.472 0.000 2.353 285 H HA -0.029 4.527 4.556 -0.000 0.000 0.300 285 H C 1.504 176.605 175.328 -0.379 0.000 1.090 285 H CA 1.575 57.341 56.048 -0.470 0.000 1.327 285 H CB 0.139 29.468 29.762 -0.721 0.000 1.383 285 H HN 0.143 nan 8.280 nan 0.000 0.508 286 N N 0.267 118.737 118.700 -0.384 0.000 2.521 286 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 286 N C 1.010 176.215 175.510 -0.508 0.000 1.146 286 N CA 0.280 53.088 53.050 -0.404 0.000 0.893 286 N CB 0.156 38.486 38.487 -0.263 0.000 0.975 286 N HN 0.521 nan 8.380 nan 0.000 0.451 287 Q N 0.465 119.907 119.800 -0.597 0.000 2.436 287 Q HA -0.034 4.306 4.340 -0.000 0.000 0.209 287 Q C -0.099 175.684 176.000 -0.363 0.000 0.965 287 Q CA 0.663 56.157 55.803 -0.516 0.000 0.910 287 Q CB -0.035 28.409 28.738 -0.491 0.000 0.980 287 Q HN 0.237 nan 8.270 nan 0.000 0.491 288 D N 0.528 120.683 120.400 -0.408 0.000 2.477 288 D HA 0.122 4.762 4.640 -0.000 0.000 0.239 288 D C -1.828 174.173 176.300 -0.498 0.000 1.102 288 D CA -2.154 51.607 54.000 -0.399 0.000 0.901 288 D CB 1.402 41.974 40.800 -0.380 0.000 1.026 288 D HN -0.087 nan 8.370 nan 0.000 0.515 289 P HA -0.149 nan 4.420 nan 0.000 0.220 289 P C 1.639 178.443 177.300 -0.827 0.000 1.148 289 P CA 0.445 63.274 63.100 -0.452 0.000 0.803 289 P CB 0.247 31.835 31.700 -0.185 0.000 0.782 290 M N 0.458 119.192 119.600 -1.444 0.000 2.099 290 M HA -0.083 4.397 4.480 -0.000 0.000 0.262 290 M C 1.969 177.656 176.300 -1.022 0.000 1.067 290 M CA 2.141 56.235 55.300 -2.010 0.000 1.124 290 M CB -1.212 30.356 32.600 -1.719 0.000 1.353 290 M HN -0.096 nan 8.290 nan 0.000 0.410 291 A N -0.137 122.264 122.820 -0.699 0.000 1.898 291 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 291 A C 2.225 179.530 177.584 -0.465 0.000 1.181 291 A CA 1.749 53.493 52.037 -0.489 0.000 0.620 291 A CB -1.120 17.628 19.000 -0.420 0.000 0.819 291 A HN 0.394 nan 8.150 nan 0.000 0.442 292 V N 0.852 120.449 119.914 -0.529 0.000 2.252 292 V HA -0.317 3.802 4.120 -0.000 0.000 0.249 292 V C 2.458 178.441 176.094 -0.185 0.000 1.056 292 V CA 2.693 64.820 62.300 -0.289 0.000 1.022 292 V CB -0.809 30.847 31.823 -0.278 0.000 0.641 292 V HN 0.773 nan 8.190 nan 0.000 0.445 293 D N -0.164 120.080 120.400 -0.260 0.000 2.084 293 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 293 D C 2.145 178.304 176.300 -0.235 0.000 0.990 293 D CA 1.390 55.293 54.000 -0.161 0.000 0.826 293 D CB -0.124 40.661 40.800 -0.025 0.000 0.971 293 D HN 0.166 nan 8.370 nan 0.000 0.453 294 K N -0.079 120.031 120.400 -0.484 0.000 2.155 294 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 294 K C 2.086 178.364 176.600 -0.537 0.000 1.052 294 K CA 0.235 56.107 56.287 -0.693 0.000 0.948 294 K CB -0.811 30.824 32.500 -1.440 0.000 0.728 294 K HN 0.253 nan 8.250 nan 0.000 0.448 295 L N 1.288 122.305 121.223 -0.343 0.000 1.994 295 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 295 L C 2.146 179.036 176.870 0.034 0.000 1.071 295 L CA 2.139 57.007 54.840 0.047 0.000 0.745 295 L CB -0.973 41.220 42.059 0.222 0.000 0.892 295 L HN 0.142 nan 8.230 nan 0.000 0.431 296 A N -0.815 122.030 122.820 0.040 0.000 1.902 296 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 296 A C 2.344 179.943 177.584 0.024 0.000 1.181 296 A CA 1.850 53.940 52.037 0.087 0.000 0.623 296 A CB -0.800 18.245 19.000 0.074 0.000 0.818 296 A HN 0.669 nan 8.150 nan 0.000 0.443 297 E N -0.549 119.624 120.200 -0.046 0.000 2.072 297 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 297 E C 2.044 178.579 176.600 -0.108 0.000 0.985 297 E CA 1.071 57.432 56.400 -0.066 0.000 0.801 297 E CB -0.455 29.194 29.700 -0.085 0.000 0.750 297 E HN 0.479 nan 8.360 nan 0.000 0.452 298 G N 1.172 109.884 108.800 -0.146 0.000 2.408 298 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 298 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 298 G C 1.591 176.299 174.900 -0.321 0.000 1.150 298 G CA 0.763 45.687 45.100 -0.293 0.000 0.776 298 G HN 0.246 nan 8.290 nan 0.000 0.542 299 I N 0.131 120.650 120.570 -0.086 0.000 2.163 299 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 299 I C 3.051 179.200 176.117 0.053 0.000 1.085 299 I CA 1.064 62.383 61.300 0.030 0.000 1.347 299 I CB -0.233 37.795 38.000 0.046 0.000 1.044 299 I HN 0.083 nan 8.210 nan 0.000 0.408 300 R N 0.854 121.374 120.500 0.033 0.000 2.096 300 R HA -0.214 4.126 4.340 -0.000 0.000 0.240 300 R C 2.342 178.657 176.300 0.024 0.000 1.139 300 R CA 1.645 57.769 56.100 0.040 0.000 0.952 300 R CB -0.328 29.986 30.300 0.024 0.000 0.854 300 R HN 0.364 nan 8.270 nan 0.000 0.436 301 K N -0.381 119.989 120.400 -0.050 0.000 2.057 301 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 301 K C 1.892 178.535 176.600 0.071 0.000 1.050 301 K CA 1.274 57.532 56.287 -0.048 0.000 0.935 301 K CB -0.133 32.275 32.500 -0.154 0.000 0.715 301 K HN 0.033 nan 8.250 nan 0.000 0.439 302 F N 0.824 120.806 119.950 0.052 0.000 2.293 302 F HA -0.072 4.455 4.527 -0.000 0.000 0.300 302 F C 2.317 178.142 175.800 0.041 0.000 1.086 302 F CA 0.641 58.670 58.000 0.048 0.000 1.375 302 F CB -0.903 38.124 39.000 0.044 0.000 1.045 302 F HN 0.022 nan 8.300 nan 0.000 0.516 303 A N -0.016 122.936 122.820 0.220 0.000 1.968 303 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 303 A C 2.283 179.934 177.584 0.112 0.000 1.169 303 A CA 1.028 53.150 52.037 0.143 0.000 0.638 303 A CB -0.893 18.177 19.000 0.117 0.000 0.812 303 A HN 0.331 nan 8.150 nan 0.000 0.446 304 I N 0.026 120.659 120.570 0.105 0.000 2.252 304 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 304 I C 1.729 177.901 176.117 0.092 0.000 1.102 304 I CA 1.323 62.672 61.300 0.083 0.000 1.385 304 I CB -0.380 37.659 38.000 0.065 0.000 1.064 304 I HN 0.226 nan 8.210 nan 0.000 0.414 305 D N 0.322 120.799 120.400 0.128 0.000 2.144 305 D HA -0.238 4.402 4.640 -0.000 0.000 0.199 305 D C 2.091 178.446 176.300 0.091 0.000 0.984 305 D CA 1.198 55.271 54.000 0.123 0.000 0.834 305 D CB -0.243 40.666 40.800 0.182 0.000 0.955 305 D HN 0.282 nan 8.370 nan 0.000 0.465 306 Q N 0.933 120.789 119.800 0.093 0.000 2.084 306 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 306 Q C 1.792 177.825 176.000 0.055 0.000 0.978 306 Q CA 1.470 57.312 55.803 0.064 0.000 0.844 306 Q CB -0.031 28.746 28.738 0.065 0.000 0.898 306 Q HN 0.327 nan 8.270 nan 0.000 0.426 307 E N -0.326 119.910 120.200 0.060 0.000 2.106 307 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 307 E C 1.912 178.539 176.600 0.045 0.000 0.984 307 E CA 1.076 57.505 56.400 0.049 0.000 0.806 307 E CB 0.000 29.730 29.700 0.049 0.000 0.750 307 E HN 0.271 nan 8.360 nan 0.000 0.458 308 K N 0.635 121.064 120.400 0.049 0.000 2.097 308 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 308 K C 2.210 178.835 176.600 0.042 0.000 1.049 308 K CA 0.670 56.983 56.287 0.044 0.000 0.933 308 K CB -0.089 32.440 32.500 0.048 0.000 0.717 308 K HN 0.152 nan 8.250 nan 0.000 0.442 309 L N 1.390 122.639 121.223 0.044 0.000 2.017 309 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 309 L C 2.092 178.984 176.870 0.036 0.000 1.073 309 L CA 1.674 56.538 54.840 0.039 0.000 0.745 309 L CB -0.224 41.856 42.059 0.036 0.000 0.894 309 L HN 0.290 nan 8.230 nan 0.000 0.432 310 E N -0.425 119.797 120.200 0.036 0.000 2.110 310 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 310 E C 2.009 178.628 176.600 0.032 0.000 0.988 310 E CA 1.057 57.477 56.400 0.034 0.000 0.804 310 E CB 0.060 29.781 29.700 0.034 0.000 0.745 310 E HN 0.180 nan 8.360 nan 0.000 0.458 311 K N 1.457 121.876 120.400 0.032 0.000 2.026 311 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 311 K C 1.984 178.600 176.600 0.028 0.000 1.048 311 K CA 1.422 57.726 56.287 0.028 0.000 0.929 311 K CB -0.382 32.135 32.500 0.028 0.000 0.713 311 K HN 0.090 nan 8.250 nan 0.000 0.439 312 M N -0.098 119.520 119.600 0.030 0.000 2.080 312 M HA -0.170 4.310 4.480 -0.000 0.000 0.260 312 M C 1.599 177.917 176.300 0.030 0.000 1.068 312 M CA 1.645 56.962 55.300 0.030 0.000 1.109 312 M CB -0.129 32.491 32.600 0.033 0.000 1.342 312 M HN 0.122 nan 8.290 nan 0.000 0.405 313 I N 0.525 121.114 120.570 0.032 0.000 2.226 313 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 313 I C 2.668 178.802 176.117 0.029 0.000 1.100 313 I CA 1.694 63.014 61.300 0.033 0.000 1.374 313 I CB -2.172 35.850 38.000 0.037 0.000 1.057 313 I HN 0.423 nan 8.210 nan 0.000 0.413 314 G N 0.696 109.512 108.800 0.027 0.000 2.442 314 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 314 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 314 G C 1.237 176.149 174.900 0.020 0.000 1.141 314 G CA 0.764 45.877 45.100 0.023 0.000 0.763 314 G HN 0.316 nan 8.290 nan 0.000 0.554 315 D N 0.284 120.697 120.400 0.021 0.000 2.218 315 D HA -0.038 4.602 4.640 -0.000 0.000 0.204 315 D C 2.435 178.746 176.300 0.019 0.000 0.976 315 D CA 0.473 54.485 54.000 0.019 0.000 0.853 315 D CB -0.059 40.753 40.800 0.020 0.000 0.939 315 D HN 0.352 nan 8.370 nan 0.000 0.481 316 L N -0.271 120.965 121.223 0.022 0.000 2.477 316 L HA 0.129 4.469 4.340 -0.000 0.000 0.220 316 L C 1.246 178.127 176.870 0.020 0.000 1.106 316 L CA -0.065 54.788 54.840 0.022 0.000 0.851 316 L CB 0.037 42.112 42.059 0.026 0.000 0.994 316 L HN -0.037 nan 8.230 nan 0.000 0.462 317 L N 0.000 121.234 121.223 0.019 0.000 2.949 317 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 317 L CA 0.000 54.849 54.840 0.015 0.000 0.813 317 L CB 0.000 42.067 42.059 0.013 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502