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 1i2o_1_B DATA FIRST_RESID 2 DATA SEQUENCE TDKLTSLRQY TTVVADTGDI AAMKLYQPQD ATTNPSLILN AAQIPEYRKL DATA SEQUENCE IDDAVAWAKQ QSNDRAQQIV DATDKLAVNI GLEILKLVPG RISTAVDARL DATA SEQUENCE SYDTEASIAK AKRLIKLYND AGISNDRILI KLASTWQGIR AAEQLEKEGI DATA SEQUENCE NCNLTLLFSF AQARACAEAG VFLISPFVGR ILDWYKANTD KKEYAPAEDP DATA SEQUENCE GVVSVSEIYQ YYKEHGYETV VMGASFRNIG EILELAGCDR LTIAPALLKE 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 0.000 174.699 174.700 -0.002 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 2 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 3 D N 0.272 120.672 120.400 -0.001 0.000 2.348 3 D HA 0.380 5.019 4.640 -0.000 0.000 0.249 3 D C 0.756 177.053 176.300 -0.005 0.000 1.110 3 D CA -0.664 53.336 54.000 0.000 0.000 0.967 3 D CB 1.689 42.493 40.800 0.008 0.000 1.139 3 D HN 0.464 nan 8.370 nan 0.000 0.466 4 K N 0.040 120.435 120.400 -0.008 0.000 2.063 4 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 4 K C 1.894 178.481 176.600 -0.023 0.000 1.048 4 K CA 0.702 56.981 56.287 -0.013 0.000 0.928 4 K CB -0.459 32.027 32.500 -0.024 0.000 0.713 4 K HN 0.422 nan 8.250 nan 0.000 0.442 5 L N 0.368 121.576 121.223 -0.026 0.000 1.989 5 L HA -0.270 4.069 4.340 -0.000 0.000 0.211 5 L C 1.843 178.698 176.870 -0.024 0.000 1.071 5 L CA 1.884 56.706 54.840 -0.031 0.000 0.749 5 L CB -0.582 41.468 42.059 -0.013 0.000 0.890 5 L HN 0.305 nan 8.230 nan 0.000 0.431 6 T N -1.313 113.231 114.554 -0.016 0.000 2.720 6 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 6 T C 2.050 176.714 174.700 -0.061 0.000 1.037 6 T CA 1.734 63.818 62.100 -0.028 0.000 1.144 6 T CB -0.191 68.665 68.868 -0.020 0.000 0.864 6 T HN 0.358 nan 8.240 nan 0.000 0.444 7 S N 0.583 116.250 115.700 -0.055 0.000 2.383 7 S HA -0.045 4.425 4.470 -0.000 0.000 0.227 7 S C 1.973 176.498 174.600 -0.124 0.000 1.026 7 S CA 0.715 58.864 58.200 -0.085 0.000 0.981 7 S CB -0.433 62.757 63.200 -0.018 0.000 0.818 7 S HN 0.330 nan 8.310 nan 0.000 0.472 8 L N 2.259 123.458 121.223 -0.040 0.000 2.083 8 L HA 0.041 4.381 4.340 -0.000 0.000 0.209 8 L C 2.267 179.108 176.870 -0.049 0.000 1.083 8 L CA 1.725 56.571 54.840 0.010 0.000 0.752 8 L CB -0.615 41.440 42.059 -0.007 0.000 0.899 8 L HN 0.233 nan 8.230 nan 0.000 0.433 9 R N -0.804 119.648 120.500 -0.080 0.000 2.303 9 R HA -0.167 4.173 4.340 -0.000 0.000 0.225 9 R C 2.041 178.260 176.300 -0.135 0.000 1.114 9 R CA 1.268 57.323 56.100 -0.075 0.000 1.007 9 R CB -0.313 29.955 30.300 -0.054 0.000 0.861 9 R HN 0.635 nan 8.270 nan 0.000 0.471 10 Q N -0.876 118.743 119.800 -0.301 0.000 2.172 10 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 10 Q C 0.817 176.608 176.000 -0.349 0.000 0.964 10 Q CA 1.286 56.833 55.803 -0.427 0.000 0.855 10 Q CB 0.152 28.428 28.738 -0.770 0.000 0.918 10 Q HN 0.484 nan 8.270 nan 0.000 0.444 11 Y N -0.809 119.488 120.300 -0.005 0.000 2.535 11 Y HA 0.268 4.818 4.550 -0.000 0.000 0.266 11 Y C 0.613 176.514 175.900 0.002 0.000 1.088 11 Y CA 0.070 58.169 58.100 -0.002 0.000 1.285 11 Y CB 0.775 39.224 38.460 -0.017 0.000 1.166 11 Y HN -0.212 nan 8.280 nan 0.000 0.525 12 T N 0.094 114.725 114.554 0.129 0.000 2.912 12 T HA 0.325 4.675 4.350 -0.000 0.000 0.299 12 T C -0.402 174.324 174.700 0.043 0.000 1.052 12 T CA -0.757 61.392 62.100 0.081 0.000 0.996 12 T CB 1.880 70.784 68.868 0.061 0.000 1.070 12 T HN -0.202 nan 8.240 nan 0.000 0.465 13 T N 2.707 117.290 114.554 0.048 0.000 2.779 13 T HA 0.310 4.660 4.350 -0.000 0.000 0.296 13 T C 0.401 175.120 174.700 0.032 0.000 0.938 13 T CA -0.307 61.816 62.100 0.039 0.000 1.119 13 T CB 0.273 69.173 68.868 0.053 0.000 0.891 13 T HN 0.321 nan 8.240 nan 0.000 0.526 14 V N 5.186 125.112 119.914 0.020 0.000 2.530 14 V HA 0.321 4.441 4.120 -0.000 0.000 0.282 14 V C 0.231 176.341 176.094 0.026 0.000 1.048 14 V CA -0.362 61.944 62.300 0.011 0.000 0.997 14 V CB 1.281 33.103 31.823 -0.001 0.000 0.987 14 V HN 0.637 nan 8.190 nan 0.000 0.477 15 V N 3.889 123.819 119.914 0.027 0.000 2.656 15 V HA 0.735 4.855 4.120 -0.000 0.000 0.307 15 V C 0.206 176.320 176.094 0.033 0.000 1.051 15 V CA -0.739 61.584 62.300 0.037 0.000 0.893 15 V CB 1.991 33.842 31.823 0.047 0.000 0.999 15 V HN 0.964 nan 8.190 nan 0.000 0.426 16 A N 2.180 125.025 122.820 0.043 0.000 2.289 16 A HA 0.579 4.899 4.320 -0.000 0.000 0.298 16 A C -0.281 177.331 177.584 0.046 0.000 1.208 16 A CA -0.265 51.800 52.037 0.046 0.000 0.845 16 A CB 0.376 19.426 19.000 0.083 0.000 1.125 16 A HN 0.800 nan 8.150 nan 0.000 0.517 17 D N 1.904 122.327 120.400 0.039 0.000 2.524 17 D HA 0.473 5.112 4.640 -0.000 0.000 0.222 17 D C -0.130 176.198 176.300 0.046 0.000 1.142 17 D CA 0.749 54.772 54.000 0.038 0.000 0.973 17 D CB 0.148 40.965 40.800 0.028 0.000 1.025 17 D HN 0.554 nan 8.370 nan 0.000 0.519 18 T N -0.156 114.431 114.554 0.055 0.000 2.770 18 T HA 0.491 4.841 4.350 -0.000 0.000 0.323 18 T C 0.461 175.206 174.700 0.075 0.000 1.683 18 T CA -0.296 61.841 62.100 0.062 0.000 1.024 18 T CB 0.688 69.595 68.868 0.065 0.000 1.557 18 T HN 0.045 nan 8.240 nan 0.000 0.494 19 G N 0.859 109.710 108.800 0.086 0.000 3.277 19 G HA2 0.232 4.192 3.960 -0.000 0.000 0.243 19 G HA3 0.232 4.192 3.960 -0.000 0.000 0.243 19 G C -0.044 174.971 174.900 0.193 0.000 1.107 19 G CA -0.059 45.122 45.100 0.135 0.000 0.771 19 G HN 0.649 nan 8.290 nan 0.000 0.544 20 D N 1.416 121.877 120.400 0.101 0.000 2.339 20 D HA 0.119 4.759 4.640 -0.000 0.000 0.241 20 D C 2.076 178.442 176.300 0.110 0.000 1.183 20 D CA -0.769 53.262 54.000 0.051 0.000 0.859 20 D CB 0.681 41.465 40.800 -0.027 0.000 1.067 20 D HN 0.256 nan 8.370 nan 0.000 0.484 21 I N 1.619 122.301 120.570 0.188 0.000 2.530 21 I HA -0.160 4.010 4.170 -0.000 0.000 0.257 21 I C 1.771 177.932 176.117 0.073 0.000 1.179 21 I CA 0.877 62.259 61.300 0.137 0.000 1.440 21 I CB -0.247 37.850 38.000 0.162 0.000 1.087 21 I HN 0.267 nan 8.210 nan 0.000 0.440 22 A N 1.707 124.555 122.820 0.047 0.000 1.940 22 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 22 A C 2.581 180.160 177.584 -0.009 0.000 1.176 22 A CA 1.899 53.939 52.037 0.006 0.000 0.631 22 A CB -0.864 18.130 19.000 -0.010 0.000 0.814 22 A HN 0.607 nan 8.150 nan 0.000 0.446 23 A N -1.001 121.845 122.820 0.044 0.000 1.969 23 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 23 A C 2.083 179.724 177.584 0.094 0.000 1.169 23 A CA 1.720 53.822 52.037 0.108 0.000 0.635 23 A CB -0.422 18.702 19.000 0.207 0.000 0.810 23 A HN 0.429 nan 8.150 nan 0.000 0.445 24 M N 0.144 119.785 119.600 0.069 0.000 2.117 24 M HA -0.104 4.375 4.480 -0.000 0.000 0.262 24 M C 1.778 178.083 176.300 0.008 0.000 1.065 24 M CA 1.535 56.870 55.300 0.059 0.000 1.114 24 M CB -1.279 31.353 32.600 0.053 0.000 1.361 24 M HN 0.398 nan 8.290 nan 0.000 0.408 25 K N 0.107 120.490 120.400 -0.029 0.000 2.103 25 K HA 0.007 4.326 4.320 -0.000 0.000 0.204 25 K C 2.127 178.648 176.600 -0.131 0.000 1.052 25 K CA 0.854 57.105 56.287 -0.059 0.000 0.945 25 K CB -0.149 32.321 32.500 -0.050 0.000 0.722 25 K HN 0.274 nan 8.250 nan 0.000 0.443 26 L N -0.548 120.520 121.223 -0.258 0.000 2.072 26 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 26 L C 1.536 178.063 176.870 -0.572 0.000 1.079 26 L CA 1.213 55.740 54.840 -0.522 0.000 0.752 26 L CB -0.132 41.376 42.059 -0.918 0.000 0.906 26 L HN 0.174 nan 8.230 nan 0.000 0.436 27 Y N -1.178 119.124 120.300 0.003 0.000 2.467 27 Y HA 0.176 4.726 4.550 -0.000 0.000 0.250 27 Y C 0.579 176.478 175.900 -0.000 0.000 1.155 27 Y CA -0.980 57.120 58.100 -0.000 0.000 1.249 27 Y CB -0.265 38.195 38.460 0.000 0.000 1.146 27 Y HN 0.104 nan 8.280 nan 0.000 0.524 28 Q N 1.106 120.958 119.800 0.087 0.000 2.431 28 Q HA -0.186 4.154 4.340 -0.000 0.000 0.344 28 Q C -2.387 173.656 176.000 0.071 0.000 1.384 28 Q CA -0.091 55.747 55.803 0.059 0.000 0.984 28 Q CB -1.294 27.463 28.738 0.032 0.000 1.204 28 Q HN 0.334 nan 8.270 nan 0.000 0.392 29 P HA -0.093 nan 4.420 nan 0.000 0.274 29 P C 0.155 177.482 177.300 0.045 0.000 1.246 29 P CA -0.060 63.080 63.100 0.066 0.000 0.795 29 P CB 0.889 32.633 31.700 0.074 0.000 1.006 30 Q N -0.036 119.787 119.800 0.038 0.000 2.062 30 Q HA -0.039 4.301 4.340 -0.000 0.000 0.196 30 Q C -0.067 175.951 176.000 0.029 0.000 0.967 30 Q CA 1.165 56.988 55.803 0.032 0.000 0.832 30 Q CB 0.241 29.001 28.738 0.035 0.000 0.899 30 Q HN 0.470 nan 8.270 nan 0.000 0.442 31 D N -1.306 119.114 120.400 0.034 0.000 2.497 31 D HA 0.623 5.263 4.640 -0.000 0.000 0.243 31 D C -1.398 174.921 176.300 0.031 0.000 1.039 31 D CA -0.391 53.625 54.000 0.026 0.000 1.052 31 D CB 1.810 42.630 40.800 0.033 0.000 1.344 31 D HN 0.238 nan 8.370 nan 0.000 0.553 32 A N -0.019 122.815 122.820 0.024 0.000 2.475 32 A HA 0.710 5.030 4.320 -0.000 0.000 0.301 32 A C -0.596 177.002 177.584 0.024 0.000 1.059 32 A CA -0.638 51.418 52.037 0.032 0.000 0.710 32 A CB 1.574 20.597 19.000 0.038 0.000 1.288 32 A HN 0.491 nan 8.150 nan 0.000 0.408 33 T N -0.730 113.842 114.554 0.030 0.000 2.863 33 T HA 0.837 5.187 4.350 -0.000 0.000 0.285 33 T C -0.101 174.614 174.700 0.025 0.000 1.009 33 T CA -0.029 62.084 62.100 0.023 0.000 0.989 33 T CB 1.506 70.389 68.868 0.024 0.000 1.004 33 T HN 1.563 nan 8.240 nan 0.000 0.455 34 T N -0.241 114.321 114.554 0.012 0.000 2.887 34 T HA 0.842 5.192 4.350 -0.000 0.000 0.292 34 T C -0.998 173.675 174.700 -0.045 0.000 1.087 34 T CA -0.914 61.189 62.100 0.005 0.000 1.009 34 T CB 1.789 70.666 68.868 0.016 0.000 1.203 34 T HN 1.042 nan 8.240 nan 0.000 0.518 35 N N -1.294 117.353 118.700 -0.088 0.000 2.934 35 N HA 0.510 5.250 4.740 -0.000 0.000 0.253 35 N C -2.819 172.540 175.510 -0.252 0.000 1.466 35 N CA -1.856 51.031 53.050 -0.271 0.000 0.858 35 N CB 0.571 38.823 38.487 -0.392 0.000 1.459 35 N HN 0.256 nan 8.380 nan 0.000 0.532 36 P HA -0.127 nan 4.420 nan 0.000 0.216 36 P C 0.729 178.020 177.300 -0.015 0.000 1.150 36 P CA 1.777 64.772 63.100 -0.175 0.000 0.843 36 P CB 0.131 31.722 31.700 -0.182 0.000 0.787 37 S N -0.885 114.855 115.700 0.068 0.000 2.368 37 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 37 S C 1.815 176.475 174.600 0.100 0.000 1.029 37 S CA 0.993 59.291 58.200 0.162 0.000 0.988 37 S CB -0.985 62.395 63.200 0.301 0.000 0.838 37 S HN 0.132 nan 8.310 nan 0.000 0.462 38 L N 0.946 122.214 121.223 0.074 0.000 2.217 38 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 38 L C 2.020 178.924 176.870 0.056 0.000 1.107 38 L CA 0.543 55.420 54.840 0.062 0.000 0.783 38 L CB -0.458 41.634 42.059 0.056 0.000 0.919 38 L HN 0.287 nan 8.230 nan 0.000 0.442 39 I N -0.271 120.323 120.570 0.039 0.000 2.252 39 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 39 I C 2.475 178.628 176.117 0.060 0.000 1.102 39 I CA 1.262 62.592 61.300 0.049 0.000 1.385 39 I CB -0.770 37.239 38.000 0.016 0.000 1.064 39 I HN 0.253 nan 8.210 nan 0.000 0.414 40 L N 1.628 122.882 121.223 0.052 0.000 2.017 40 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 40 L C 2.172 179.073 176.870 0.052 0.000 1.073 40 L CA 1.899 56.772 54.840 0.054 0.000 0.745 40 L CB -0.919 41.175 42.059 0.060 0.000 0.894 40 L HN 0.204 nan 8.230 nan 0.000 0.432 41 N N 0.360 119.090 118.700 0.049 0.000 2.084 41 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 41 N C 1.842 177.358 175.510 0.011 0.000 1.030 41 N CA 1.683 54.752 53.050 0.031 0.000 0.849 41 N CB -0.607 37.899 38.487 0.032 0.000 1.012 41 N HN 0.528 nan 8.380 nan 0.000 0.423 42 A N 0.982 123.821 122.820 0.031 0.000 1.972 42 A HA 0.037 4.357 4.320 -0.000 0.000 0.219 42 A C 2.245 179.880 177.584 0.085 0.000 1.169 42 A CA 1.710 53.758 52.037 0.018 0.000 0.635 42 A CB -0.628 18.477 19.000 0.175 0.000 0.810 42 A HN 0.329 nan 8.150 nan 0.000 0.446 43 A N -1.155 121.735 122.820 0.115 0.000 2.172 43 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 43 A C 1.909 179.536 177.584 0.073 0.000 1.154 43 A CA 1.218 53.331 52.037 0.126 0.000 0.701 43 A CB -0.229 18.823 19.000 0.086 0.000 0.789 43 A HN 0.512 nan 8.150 nan 0.000 0.465 44 Q N -0.346 119.469 119.800 0.025 0.000 2.398 44 Q HA 0.183 4.523 4.340 -0.000 0.000 0.204 44 Q C 0.354 176.337 176.000 -0.028 0.000 0.932 44 Q CA 0.223 56.029 55.803 0.004 0.000 0.916 44 Q CB -0.159 28.578 28.738 -0.002 0.000 1.024 44 Q HN 0.687 nan 8.270 nan 0.000 0.504 45 I N 5.128 125.641 120.570 -0.095 0.000 2.664 45 I HA -0.075 4.095 4.170 -0.000 0.000 0.284 45 I C -0.997 175.083 176.117 -0.062 0.000 1.154 45 I CA -0.936 60.260 61.300 -0.174 0.000 1.402 45 I CB 0.426 38.120 38.000 -0.510 0.000 1.395 45 I HN -0.030 nan 8.210 nan 0.000 0.545 46 P HA -0.273 nan 4.420 nan 0.000 0.218 46 P C 1.106 178.440 177.300 0.057 0.000 1.154 46 P CA 1.752 64.862 63.100 0.016 0.000 0.872 46 P CB 0.010 31.712 31.700 0.004 0.000 0.790 47 E N -1.587 118.651 120.200 0.063 0.000 2.409 47 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 47 E C 1.243 178.013 176.600 0.283 0.000 1.024 47 E CA 0.629 57.110 56.400 0.136 0.000 0.861 47 E CB -0.771 29.006 29.700 0.128 0.000 0.788 47 E HN 0.203 nan 8.360 nan 0.000 0.521 48 Y N 0.703 121.004 120.300 0.003 0.000 2.490 48 Y HA 0.191 4.741 4.550 -0.000 0.000 0.281 48 Y C 2.052 177.952 175.900 0.000 0.000 1.174 48 Y CA -0.240 57.860 58.100 0.000 0.000 1.295 48 Y CB -0.118 38.342 38.460 0.001 0.000 1.062 48 Y HN 0.049 nan 8.280 nan 0.000 0.522 49 R N 1.333 121.922 120.500 0.148 0.000 2.091 49 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 49 R C 1.792 178.121 176.300 0.048 0.000 1.136 49 R CA 1.744 57.893 56.100 0.081 0.000 0.959 49 R CB -0.217 30.120 30.300 0.060 0.000 0.856 49 R HN 0.188 nan 8.270 nan 0.000 0.437 50 K N -0.022 120.401 120.400 0.038 0.000 2.147 50 K HA -0.092 4.227 4.320 -0.000 0.000 0.205 50 K C 1.997 178.585 176.600 -0.020 0.000 1.049 50 K CA 1.513 57.805 56.287 0.009 0.000 0.936 50 K CB -0.178 32.324 32.500 0.003 0.000 0.722 50 K HN 0.233 nan 8.250 nan 0.000 0.446 51 L N 0.628 121.821 121.223 -0.050 0.000 2.109 51 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 51 L C 2.298 179.135 176.870 -0.056 0.000 1.086 51 L CA 0.954 55.733 54.840 -0.102 0.000 0.760 51 L CB -0.403 41.525 42.059 -0.217 0.000 0.910 51 L HN 0.159 nan 8.230 nan 0.000 0.437 52 I N -0.134 120.429 120.570 -0.012 0.000 2.193 52 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 52 I C 2.123 178.250 176.117 0.017 0.000 1.084 52 I CA 1.167 62.473 61.300 0.009 0.000 1.365 52 I CB -0.411 37.608 38.000 0.033 0.000 1.064 52 I HN 0.249 nan 8.210 nan 0.000 0.410 53 D N 0.753 121.164 120.400 0.020 0.000 2.149 53 D HA -0.223 4.416 4.640 -0.000 0.000 0.198 53 D C 1.766 178.085 176.300 0.032 0.000 0.990 53 D CA 1.262 55.278 54.000 0.026 0.000 0.839 53 D CB -0.405 40.408 40.800 0.023 0.000 0.948 53 D HN 0.364 nan 8.370 nan 0.000 0.460 54 D N 0.380 120.791 120.400 0.017 0.000 2.117 54 D HA -0.089 4.551 4.640 -0.000 0.000 0.197 54 D C 1.985 178.320 176.300 0.058 0.000 0.987 54 D CA 1.047 55.061 54.000 0.024 0.000 0.829 54 D CB 0.251 41.038 40.800 -0.022 0.000 0.961 54 D HN 0.080 nan 8.370 nan 0.000 0.460 55 A N 0.474 123.310 122.820 0.027 0.000 1.898 55 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 55 A C 2.562 180.238 177.584 0.154 0.000 1.181 55 A CA 1.186 53.258 52.037 0.058 0.000 0.620 55 A CB -0.738 18.260 19.000 -0.004 0.000 0.819 55 A HN 0.180 nan 8.150 nan 0.000 0.442 56 V N -0.045 119.927 119.914 0.097 0.000 2.295 56 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 56 V C 3.067 179.216 176.094 0.092 0.000 1.049 56 V CA 1.969 64.321 62.300 0.087 0.000 1.024 56 V CB -1.315 30.539 31.823 0.052 0.000 0.648 56 V HN 0.615 nan 8.190 nan 0.000 0.447 57 A N -0.833 122.043 122.820 0.093 0.000 1.883 57 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 57 A C 1.978 179.623 177.584 0.102 0.000 1.186 57 A CA 2.114 54.197 52.037 0.077 0.000 0.624 57 A CB -1.020 18.023 19.000 0.072 0.000 0.822 57 A HN 0.734 nan 8.150 nan 0.000 0.444 58 W N 0.663 121.947 121.300 -0.026 0.000 2.335 58 W HA -0.158 4.502 4.660 -0.000 0.000 0.311 58 W C 2.451 178.954 176.519 -0.027 0.000 1.213 58 W CA 2.411 59.738 57.345 -0.029 0.000 1.274 58 W CB -0.246 29.191 29.460 -0.039 0.000 1.148 58 W HN 0.372 nan 8.180 nan 0.000 0.498 59 A N 0.596 123.507 122.820 0.151 0.000 1.883 59 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 59 A C 1.947 179.423 177.584 -0.180 0.000 1.186 59 A CA 2.134 54.141 52.037 -0.051 0.000 0.624 59 A CB -0.831 18.241 19.000 0.120 0.000 0.822 59 A HN 0.395 nan 8.150 nan 0.000 0.444 60 K N -0.707 119.637 120.400 -0.094 0.000 2.280 60 K HA -0.088 4.231 4.320 -0.000 0.000 0.202 60 K C 1.832 178.344 176.600 -0.145 0.000 1.047 60 K CA 1.028 57.258 56.287 -0.094 0.000 0.942 60 K CB -0.022 32.451 32.500 -0.045 0.000 0.739 60 K HN 0.426 nan 8.250 nan 0.000 0.457 61 Q N -0.018 119.651 119.800 -0.217 0.000 2.424 61 Q HA -0.008 4.332 4.340 -0.000 0.000 0.204 61 Q C 1.560 177.364 176.000 -0.327 0.000 0.933 61 Q CA 0.731 56.392 55.803 -0.237 0.000 0.929 61 Q CB 0.624 29.228 28.738 -0.224 0.000 1.037 61 Q HN 0.314 nan 8.270 nan 0.000 0.511 62 Q N -0.210 119.316 119.800 -0.457 0.000 2.339 62 Q HA 0.085 4.424 4.340 -0.000 0.000 0.205 62 Q C 0.968 176.813 176.000 -0.258 0.000 0.925 62 Q CA 0.400 55.928 55.803 -0.459 0.000 0.898 62 Q CB 0.794 29.087 28.738 -0.741 0.000 1.013 62 Q HN 0.256 nan 8.270 nan 0.000 0.504 63 S N -0.828 114.751 115.700 -0.202 0.000 2.611 63 S HA 0.393 4.863 4.470 -0.000 0.000 0.268 63 S C -0.603 173.941 174.600 -0.093 0.000 1.156 63 S CA -0.848 57.277 58.200 -0.124 0.000 0.817 63 S CB 0.647 63.786 63.200 -0.101 0.000 1.122 63 S HN 0.029 nan 8.310 nan 0.000 0.466 64 N N 0.979 119.640 118.700 -0.065 0.000 2.234 64 N HA 0.185 4.925 4.740 -0.000 0.000 0.227 64 N C -1.180 174.309 175.510 -0.035 0.000 1.151 64 N CA -0.102 52.919 53.050 -0.048 0.000 0.865 64 N CB 0.413 38.876 38.487 -0.041 0.000 1.066 64 N HN 0.707 nan 8.380 nan 0.000 0.515 65 D N 1.161 121.539 120.400 -0.035 0.000 2.359 65 D HA 0.120 4.760 4.640 -0.000 0.000 0.230 65 D C 1.140 177.429 176.300 -0.018 0.000 1.118 65 D CA -0.337 53.649 54.000 -0.023 0.000 0.844 65 D CB 1.568 42.355 40.800 -0.021 0.000 1.059 65 D HN -0.012 nan 8.370 nan 0.000 0.493 66 R N 3.214 123.707 120.500 -0.011 0.000 2.103 66 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 66 R C 1.846 178.147 176.300 0.001 0.000 1.142 66 R CA 1.972 58.069 56.100 -0.005 0.000 0.960 66 R CB -0.011 30.288 30.300 -0.002 0.000 0.858 66 R HN 0.519 nan 8.270 nan 0.000 0.439 67 A N 0.471 123.292 122.820 0.001 0.000 1.883 67 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 67 A C 2.083 179.672 177.584 0.009 0.000 1.186 67 A CA 1.691 53.732 52.037 0.007 0.000 0.624 67 A CB -0.683 18.321 19.000 0.006 0.000 0.822 67 A HN 0.588 nan 8.150 nan 0.000 0.444 68 Q N -0.738 119.063 119.800 0.002 0.000 2.167 68 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 68 Q C 2.137 178.141 176.000 0.007 0.000 0.970 68 Q CA 1.422 57.227 55.803 0.003 0.000 0.855 68 Q CB -0.138 28.593 28.738 -0.011 0.000 0.911 68 Q HN 0.803 nan 8.270 nan 0.000 0.438 69 Q N 0.071 119.870 119.800 -0.001 0.000 2.124 69 Q HA -0.138 4.201 4.340 -0.000 0.000 0.202 69 Q C 2.093 178.113 176.000 0.033 0.000 0.977 69 Q CA 1.333 57.139 55.803 0.006 0.000 0.850 69 Q CB -0.022 28.712 28.738 -0.006 0.000 0.901 69 Q HN 0.480 nan 8.270 nan 0.000 0.429 70 I N 0.050 120.637 120.570 0.028 0.000 2.252 70 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 70 I C 2.183 178.325 176.117 0.042 0.000 1.102 70 I CA 0.803 62.123 61.300 0.033 0.000 1.385 70 I CB -0.205 37.810 38.000 0.026 0.000 1.064 70 I HN 0.039 nan 8.210 nan 0.000 0.414 71 V N 0.643 120.581 119.914 0.041 0.000 2.307 71 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 71 V C 2.063 178.199 176.094 0.070 0.000 1.045 71 V CA 1.893 64.219 62.300 0.045 0.000 1.024 71 V CB -0.600 31.245 31.823 0.038 0.000 0.651 71 V HN 0.374 nan 8.190 nan 0.000 0.449 72 D N 0.410 120.871 120.400 0.102 0.000 2.117 72 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 72 D C 2.227 178.661 176.300 0.223 0.000 0.982 72 D CA 1.619 55.746 54.000 0.211 0.000 0.828 72 D CB -0.287 40.652 40.800 0.232 0.000 0.967 72 D HN 0.423 nan 8.370 nan 0.000 0.464 73 A N 0.250 123.162 122.820 0.154 0.000 1.902 73 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 73 A C 2.370 179.986 177.584 0.052 0.000 1.181 73 A CA 2.013 54.121 52.037 0.119 0.000 0.623 73 A CB -0.841 18.209 19.000 0.084 0.000 0.818 73 A HN 0.202 nan 8.150 nan 0.000 0.443 74 T N 0.138 114.716 114.554 0.039 0.000 2.777 74 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 74 T C 1.496 176.186 174.700 -0.017 0.000 1.040 74 T CA 1.491 63.598 62.100 0.012 0.000 1.141 74 T CB -0.366 68.513 68.868 0.018 0.000 0.868 74 T HN 0.452 nan 8.240 nan 0.000 0.444 75 D N 0.805 121.196 120.400 -0.015 0.000 2.117 75 D HA -0.036 4.603 4.640 -0.000 0.000 0.198 75 D C 2.177 178.387 176.300 -0.151 0.000 0.982 75 D CA 0.991 54.954 54.000 -0.062 0.000 0.828 75 D CB -0.207 40.572 40.800 -0.035 0.000 0.967 75 D HN 0.187 nan 8.370 nan 0.000 0.464 76 K N 0.642 120.946 120.400 -0.161 0.000 2.147 76 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 76 K C 1.914 178.361 176.600 -0.255 0.000 1.049 76 K CA 0.400 56.492 56.287 -0.325 0.000 0.936 76 K CB -0.444 31.845 32.500 -0.350 0.000 0.722 76 K HN 0.039 nan 8.250 nan 0.000 0.446 77 L N 0.164 121.302 121.223 -0.141 0.000 2.056 77 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 77 L C 2.025 178.819 176.870 -0.127 0.000 1.078 77 L CA 2.100 56.872 54.840 -0.113 0.000 0.749 77 L CB -0.977 41.053 42.059 -0.048 0.000 0.901 77 L HN 0.187 nan 8.230 nan 0.000 0.433 78 A N -1.098 121.653 122.820 -0.115 0.000 1.902 78 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 78 A C 2.238 179.733 177.584 -0.148 0.000 1.181 78 A CA 2.049 54.029 52.037 -0.095 0.000 0.623 78 A CB -1.065 17.891 19.000 -0.074 0.000 0.818 78 A HN 0.318 nan 8.150 nan 0.000 0.443 79 V N 0.744 120.481 119.914 -0.293 0.000 2.379 79 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 79 V C 2.245 178.119 176.094 -0.367 0.000 1.044 79 V CA 1.972 63.948 62.300 -0.540 0.000 1.036 79 V CB -0.982 30.351 31.823 -0.816 0.000 0.664 79 V HN 0.522 nan 8.190 nan 0.000 0.453 80 N N 0.350 118.869 118.700 -0.303 0.000 2.149 80 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 80 N C 1.732 177.119 175.510 -0.205 0.000 1.019 80 N CA 1.509 54.412 53.050 -0.246 0.000 0.857 80 N CB -0.326 38.022 38.487 -0.232 0.000 0.997 80 N HN 0.435 nan 8.380 nan 0.000 0.426 81 I N 0.217 120.674 120.570 -0.188 0.000 2.252 81 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 81 I C 2.328 178.407 176.117 -0.064 0.000 1.102 81 I CA 1.115 62.310 61.300 -0.175 0.000 1.385 81 I CB -0.546 37.404 38.000 -0.084 0.000 1.064 81 I HN 0.146 nan 8.210 nan 0.000 0.414 82 G N 0.953 109.756 108.800 0.006 0.000 2.422 82 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 82 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 82 G C 1.545 176.510 174.900 0.108 0.000 1.146 82 G CA 0.381 45.553 45.100 0.121 0.000 0.769 82 G HN 0.133 nan 8.290 nan 0.000 0.547 83 L N 0.784 122.046 121.223 0.066 0.000 2.046 83 L HA -0.002 4.337 4.340 -0.000 0.000 0.208 83 L C 2.756 179.617 176.870 -0.014 0.000 1.077 83 L CA 1.285 56.144 54.840 0.032 0.000 0.747 83 L CB -0.696 41.338 42.059 -0.042 0.000 0.896 83 L HN 0.166 nan 8.230 nan 0.000 0.432 84 E N -0.491 119.674 120.200 -0.057 0.000 2.077 84 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 84 E C 2.398 178.990 176.600 -0.012 0.000 0.989 84 E CA 1.109 57.473 56.400 -0.060 0.000 0.800 84 E CB -0.172 29.449 29.700 -0.132 0.000 0.746 84 E HN 0.477 nan 8.360 nan 0.000 0.452 85 I N 0.803 121.376 120.570 0.005 0.000 2.252 85 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 85 I C 2.309 178.435 176.117 0.016 0.000 1.102 85 I CA 0.684 62.000 61.300 0.027 0.000 1.385 85 I CB -0.213 37.811 38.000 0.041 0.000 1.064 85 I HN 0.032 nan 8.210 nan 0.000 0.414 86 L N 0.547 121.776 121.223 0.009 0.000 2.353 86 L HA -0.184 4.156 4.340 -0.000 0.000 0.220 86 L C 2.165 179.033 176.870 -0.004 0.000 1.133 86 L CA 1.167 56.005 54.840 -0.004 0.000 0.798 86 L CB -0.489 41.565 42.059 -0.008 0.000 0.922 86 L HN 0.234 nan 8.230 nan 0.000 0.445 87 K N -0.139 120.260 120.400 -0.001 0.000 2.366 87 K HA 0.026 4.346 4.320 -0.000 0.000 0.198 87 K C 1.574 178.175 176.600 0.002 0.000 1.044 87 K CA 0.664 56.950 56.287 -0.002 0.000 0.973 87 K CB 0.242 32.739 32.500 -0.005 0.000 0.767 87 K HN 0.325 nan 8.250 nan 0.000 0.475 88 L N 0.368 121.595 121.223 0.007 0.000 2.731 88 L HA 0.150 4.489 4.340 -0.000 0.000 0.240 88 L C 0.160 177.038 176.870 0.013 0.000 1.120 88 L CA -0.374 54.472 54.840 0.011 0.000 0.913 88 L CB 0.962 43.033 42.059 0.019 0.000 1.213 88 L HN -0.107 nan 8.230 nan 0.000 0.515 89 V N -3.992 115.928 119.914 0.010 0.000 2.823 89 V HA 0.496 4.616 4.120 -0.000 0.000 0.312 89 V C -2.061 174.033 176.094 0.001 0.000 1.072 89 V CA -1.363 60.943 62.300 0.011 0.000 0.937 89 V CB 1.796 33.628 31.823 0.015 0.000 1.013 89 V HN -0.144 nan 8.190 nan 0.000 0.430 90 P HA 0.189 nan 4.420 nan 0.000 0.230 90 P C 0.826 178.122 177.300 -0.006 0.000 1.168 90 P CA 1.103 64.203 63.100 -0.001 0.000 0.793 90 P CB 0.498 32.201 31.700 0.005 0.000 0.851 91 G N 0.470 109.268 108.800 -0.003 0.000 3.137 91 G HA2 0.312 4.272 3.960 -0.000 0.000 0.163 91 G HA3 0.312 4.272 3.960 -0.000 0.000 0.163 91 G C 0.033 174.910 174.900 -0.038 0.000 1.602 91 G CA -0.465 44.629 45.100 -0.009 0.000 1.067 91 G HN 0.034 nan 8.290 nan 0.000 0.568 92 R N -1.215 119.260 120.500 -0.042 0.000 2.828 92 R HA 0.607 4.947 4.340 -0.000 0.000 0.264 92 R C -1.375 174.882 176.300 -0.072 0.000 1.022 92 R CA -0.706 55.342 56.100 -0.087 0.000 1.021 92 R CB 2.031 32.260 30.300 -0.118 0.000 1.163 92 R HN 0.350 nan 8.270 nan 0.000 0.494 93 I N -0.179 120.321 120.570 -0.117 0.000 2.474 93 I HA 0.266 4.436 4.170 -0.000 0.000 0.294 93 I C -0.895 175.162 176.117 -0.100 0.000 1.005 93 I CA -0.089 61.161 61.300 -0.083 0.000 1.113 93 I CB 2.214 40.166 38.000 -0.080 0.000 1.289 93 I HN 0.418 nan 8.210 nan 0.000 0.436 94 S N 4.567 120.240 115.700 -0.045 0.000 2.442 94 S HA 0.661 5.131 4.470 -0.000 0.000 0.297 94 S C -0.550 174.041 174.600 -0.015 0.000 1.131 94 S CA -0.435 57.742 58.200 -0.039 0.000 1.092 94 S CB 0.941 64.133 63.200 -0.013 0.000 0.998 94 S HN 0.695 nan 8.310 nan 0.000 0.478 95 T N 2.856 117.406 114.554 -0.007 0.000 2.841 95 T HA 0.628 4.978 4.350 -0.000 0.000 0.285 95 T C -0.112 174.581 174.700 -0.011 0.000 0.991 95 T CA -0.480 61.635 62.100 0.025 0.000 0.966 95 T CB 1.517 70.470 68.868 0.142 0.000 0.962 95 T HN 0.664 nan 8.240 nan 0.000 0.438 96 A N 2.720 125.508 122.820 -0.054 0.000 2.316 96 A HA 0.734 5.054 4.320 -0.000 0.000 0.284 96 A C 0.612 178.158 177.584 -0.063 0.000 1.115 96 A CA -0.676 51.310 52.037 -0.085 0.000 0.812 96 A CB 0.234 19.124 19.000 -0.184 0.000 1.064 96 A HN 0.922 nan 8.150 nan 0.000 0.489 97 V N 0.234 120.117 119.914 -0.053 0.000 2.834 97 V HA 0.316 4.436 4.120 -0.000 0.000 0.301 97 V C 0.393 176.464 176.094 -0.039 0.000 1.066 97 V CA -0.925 61.353 62.300 -0.035 0.000 1.052 97 V CB 0.924 32.730 31.823 -0.028 0.000 1.021 97 V HN 0.832 nan 8.190 nan 0.000 0.480 98 D N 2.445 122.833 120.400 -0.020 0.000 2.662 98 D HA 0.015 4.655 4.640 -0.000 0.000 0.237 98 D C 1.192 177.496 176.300 0.006 0.000 1.154 98 D CA 0.990 54.987 54.000 -0.004 0.000 0.861 98 D CB 1.437 42.243 40.800 0.010 0.000 1.146 98 D HN 0.944 nan 8.370 nan 0.000 0.518 99 A N 5.396 128.233 122.820 0.027 0.000 2.125 99 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 99 A C 2.073 179.688 177.584 0.053 0.000 1.156 99 A CA 0.917 52.991 52.037 0.061 0.000 0.671 99 A CB -0.104 19.000 19.000 0.174 0.000 0.794 99 A HN 0.680 nan 8.150 nan 0.000 0.459 100 R N -0.591 119.945 120.500 0.060 0.000 2.285 100 R HA 0.060 4.400 4.340 -0.000 0.000 0.213 100 R C 0.766 177.108 176.300 0.069 0.000 1.068 100 R CA 0.763 56.907 56.100 0.074 0.000 1.004 100 R CB -0.266 30.075 30.300 0.067 0.000 0.873 100 R HN 0.511 nan 8.270 nan 0.000 0.467 101 L N -0.228 121.016 121.223 0.034 0.000 2.667 101 L HA 0.157 4.497 4.340 -0.000 0.000 0.232 101 L C 1.383 178.242 176.870 -0.017 0.000 1.138 101 L CA -0.071 54.785 54.840 0.026 0.000 0.921 101 L CB 0.354 42.421 42.059 0.013 0.000 1.180 101 L HN 0.027 nan 8.230 nan 0.000 0.487 102 S N -0.116 115.529 115.700 -0.091 0.000 2.420 102 S HA -0.169 4.301 4.470 -0.000 0.000 0.237 102 S C 1.070 175.441 174.600 -0.381 0.000 1.023 102 S CA 1.540 59.570 58.200 -0.283 0.000 0.991 102 S CB -0.252 62.673 63.200 -0.458 0.000 0.792 102 S HN 0.480 nan 8.310 nan 0.000 0.488 103 Y N 0.464 120.787 120.300 0.039 0.000 2.607 103 Y HA 0.401 4.951 4.550 -0.000 0.000 0.266 103 Y C 0.189 176.111 175.900 0.038 0.000 1.178 103 Y CA -0.868 57.259 58.100 0.045 0.000 1.226 103 Y CB 0.410 38.901 38.460 0.051 0.000 1.144 103 Y HN 0.034 nan 8.280 nan 0.000 0.528 104 D N -0.474 119.993 120.400 0.112 0.000 2.440 104 D HA 0.164 4.804 4.640 -0.000 0.000 0.252 104 D C 0.717 177.035 176.300 0.029 0.000 1.180 104 D CA 0.042 54.088 54.000 0.077 0.000 0.894 104 D CB 1.448 42.290 40.800 0.070 0.000 1.111 104 D HN 0.054 nan 8.370 nan 0.000 0.544 105 T N 2.222 116.790 114.554 0.022 0.000 2.652 105 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 105 T C 1.511 176.203 174.700 -0.014 0.000 1.039 105 T CA 1.007 63.097 62.100 -0.015 0.000 1.153 105 T CB 0.226 69.079 68.868 -0.024 0.000 0.863 105 T HN 0.388 nan 8.240 nan 0.000 0.428 106 E N 1.190 121.391 120.200 0.002 0.000 2.077 106 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 106 E C 2.531 179.132 176.600 0.002 0.000 0.989 106 E CA 1.197 57.597 56.400 0.001 0.000 0.800 106 E CB -0.604 29.101 29.700 0.009 0.000 0.746 106 E HN 0.513 nan 8.360 nan 0.000 0.452 107 A N 0.818 123.644 122.820 0.009 0.000 1.930 107 A HA -0.122 4.197 4.320 -0.000 0.000 0.217 107 A C 2.494 180.079 177.584 0.001 0.000 1.175 107 A CA 1.684 53.727 52.037 0.010 0.000 0.627 107 A CB -0.422 18.590 19.000 0.020 0.000 0.815 107 A HN 0.171 nan 8.150 nan 0.000 0.443 108 S N -0.250 115.446 115.700 -0.007 0.000 2.383 108 S HA -0.067 4.403 4.470 -0.000 0.000 0.227 108 S C 1.786 176.373 174.600 -0.022 0.000 1.026 108 S CA 1.292 59.480 58.200 -0.020 0.000 0.981 108 S CB -0.432 62.746 63.200 -0.036 0.000 0.818 108 S HN 0.548 nan 8.310 nan 0.000 0.472 109 I N 1.584 122.140 120.570 -0.023 0.000 2.226 109 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 109 I C 2.674 178.784 176.117 -0.012 0.000 1.100 109 I CA 1.133 62.419 61.300 -0.023 0.000 1.374 109 I CB -0.453 37.532 38.000 -0.024 0.000 1.057 109 I HN 0.268 nan 8.210 nan 0.000 0.413 110 A N 0.534 123.351 122.820 -0.006 0.000 1.902 110 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 110 A C 2.263 179.849 177.584 0.004 0.000 1.181 110 A CA 1.884 53.922 52.037 0.001 0.000 0.623 110 A CB -0.419 18.584 19.000 0.005 0.000 0.818 110 A HN 0.222 nan 8.150 nan 0.000 0.443 111 K N 0.192 120.593 120.400 0.002 0.000 2.057 111 K HA 0.046 4.365 4.320 -0.000 0.000 0.206 111 K C 2.002 178.603 176.600 0.002 0.000 1.050 111 K CA 1.554 57.843 56.287 0.003 0.000 0.935 111 K CB -0.589 31.911 32.500 0.000 0.000 0.715 111 K HN 0.323 nan 8.250 nan 0.000 0.439 112 A N 0.864 123.682 122.820 -0.004 0.000 1.902 112 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 112 A C 1.928 179.516 177.584 0.006 0.000 1.181 112 A CA 1.816 53.851 52.037 -0.003 0.000 0.623 112 A CB -0.423 18.567 19.000 -0.016 0.000 0.818 112 A HN 0.341 nan 8.150 nan 0.000 0.443 113 K N -1.045 119.357 120.400 0.003 0.000 2.148 113 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 113 K C 2.278 178.889 176.600 0.018 0.000 1.050 113 K CA 1.295 57.587 56.287 0.008 0.000 0.942 113 K CB -0.090 32.413 32.500 0.004 0.000 0.724 113 K HN 0.327 nan 8.250 nan 0.000 0.446 114 R N 1.631 122.141 120.500 0.018 0.000 2.075 114 R HA -0.027 4.312 4.340 -0.000 0.000 0.232 114 R C 1.890 178.199 176.300 0.015 0.000 1.126 114 R CA 1.267 57.380 56.100 0.022 0.000 0.963 114 R CB -0.571 29.743 30.300 0.023 0.000 0.858 114 R HN 0.118 nan 8.270 nan 0.000 0.435 115 L N -0.107 121.126 121.223 0.016 0.000 2.056 115 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 115 L C 2.149 179.074 176.870 0.093 0.000 1.078 115 L CA 0.743 55.595 54.840 0.019 0.000 0.749 115 L CB -0.444 41.646 42.059 0.051 0.000 0.901 115 L HN 0.184 nan 8.230 nan 0.000 0.433 116 I N 0.390 121.017 120.570 0.095 0.000 2.286 116 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 116 I C 2.584 178.752 176.117 0.086 0.000 1.115 116 I CA 1.391 62.756 61.300 0.108 0.000 1.392 116 I CB -0.846 37.176 38.000 0.038 0.000 1.065 116 I HN 0.247 nan 8.210 nan 0.000 0.418 117 K N 1.589 122.017 120.400 0.045 0.000 2.057 117 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 117 K C 2.077 178.683 176.600 0.011 0.000 1.049 117 K CA 1.473 57.780 56.287 0.034 0.000 0.931 117 K CB -0.507 32.015 32.500 0.037 0.000 0.714 117 K HN 0.261 nan 8.250 nan 0.000 0.440 118 L N -0.573 120.622 121.223 -0.047 0.000 2.083 118 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 118 L C 2.157 178.902 176.870 -0.208 0.000 1.083 118 L CA 1.305 56.035 54.840 -0.184 0.000 0.752 118 L CB -0.533 41.327 42.059 -0.331 0.000 0.899 118 L HN 0.188 nan 8.230 nan 0.000 0.433 119 Y N 0.519 120.757 120.300 -0.103 0.000 2.200 119 Y HA -0.177 4.372 4.550 -0.000 0.000 0.290 119 Y C 2.586 178.441 175.900 -0.074 0.000 1.137 119 Y CA 1.226 59.268 58.100 -0.097 0.000 1.163 119 Y CB -0.400 38.009 38.460 -0.085 0.000 0.988 119 Y HN 0.245 nan 8.280 nan 0.000 0.518 120 N N 0.094 118.857 118.700 0.104 0.000 2.166 120 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 120 N C 1.226 176.752 175.510 0.026 0.000 1.019 120 N CA 1.519 54.599 53.050 0.051 0.000 0.856 120 N CB -0.493 38.016 38.487 0.037 0.000 0.993 120 N HN 0.328 nan 8.380 nan 0.000 0.426 121 D N 0.350 120.756 120.400 0.010 0.000 2.263 121 D HA -0.033 4.607 4.640 -0.000 0.000 0.208 121 D C 1.212 177.503 176.300 -0.014 0.000 0.971 121 D CA 0.611 54.616 54.000 0.009 0.000 0.867 121 D CB -0.097 40.717 40.800 0.023 0.000 0.929 121 D HN 0.267 nan 8.370 nan 0.000 0.492 122 A N -0.645 122.153 122.820 -0.037 0.000 2.275 122 A HA 0.466 4.786 4.320 -0.000 0.000 0.212 122 A C 1.712 179.293 177.584 -0.006 0.000 1.201 122 A CA 0.837 52.847 52.037 -0.045 0.000 0.843 122 A CB 0.007 18.956 19.000 -0.085 0.000 0.873 122 A HN 0.203 nan 8.150 nan 0.000 0.492 123 G N -0.815 107.990 108.800 0.009 0.000 2.157 123 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.248 123 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.248 123 G C -0.063 174.845 174.900 0.014 0.000 0.979 123 G CA 0.154 45.260 45.100 0.010 0.000 0.650 123 G HN 0.313 nan 8.290 nan 0.000 0.529 124 I N 2.400 122.991 120.570 0.035 0.000 2.342 124 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 124 I C 1.236 177.348 176.117 -0.007 0.000 1.010 124 I CA -0.579 60.733 61.300 0.020 0.000 1.308 124 I CB 0.933 38.972 38.000 0.065 0.000 1.400 124 I HN 0.381 nan 8.210 nan 0.000 0.488 125 S N 4.871 120.548 115.700 -0.039 0.000 2.632 125 S HA 0.252 4.722 4.470 -0.000 0.000 0.267 125 S C 0.902 175.447 174.600 -0.093 0.000 1.276 125 S CA -0.617 57.553 58.200 -0.049 0.000 0.998 125 S CB 0.904 64.077 63.200 -0.044 0.000 0.953 125 S HN 0.533 nan 8.310 nan 0.000 0.547 126 N N 1.870 120.517 118.700 -0.089 0.000 2.348 126 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 126 N C 1.156 176.565 175.510 -0.169 0.000 1.019 126 N CA 1.371 54.346 53.050 -0.126 0.000 0.880 126 N CB -0.498 37.932 38.487 -0.094 0.000 0.965 126 N HN 0.859 nan 8.380 nan 0.000 0.437 127 D N -0.406 119.910 120.400 -0.141 0.000 2.378 127 D HA -0.095 4.544 4.640 -0.000 0.000 0.227 127 D C 0.822 177.016 176.300 -0.178 0.000 1.012 127 D CA 0.416 54.321 54.000 -0.159 0.000 0.905 127 D CB 0.078 40.820 40.800 -0.098 0.000 0.895 127 D HN 0.145 nan 8.370 nan 0.000 0.532 128 R N -0.005 120.381 120.500 -0.190 0.000 2.472 128 R HA 0.378 4.718 4.340 -0.000 0.000 0.279 128 R C 0.164 176.300 176.300 -0.274 0.000 0.953 128 R CA -0.147 55.836 56.100 -0.194 0.000 1.088 128 R CB 1.061 31.265 30.300 -0.160 0.000 1.197 128 R HN 0.262 nan 8.270 nan 0.000 0.536 129 I N 0.820 121.199 120.570 -0.319 0.000 2.785 129 I HA 0.401 4.571 4.170 -0.000 0.000 0.302 129 I C -0.625 175.312 176.117 -0.301 0.000 1.069 129 I CA -0.906 60.170 61.300 -0.372 0.000 1.045 129 I CB 2.495 40.198 38.000 -0.495 0.000 1.236 129 I HN -0.295 nan 8.210 nan 0.000 0.429 130 L N 5.517 126.597 121.223 -0.237 0.000 2.406 130 L HA 0.488 4.828 4.340 -0.000 0.000 0.272 130 L C -0.926 175.879 176.870 -0.108 0.000 0.980 130 L CA -0.760 53.977 54.840 -0.172 0.000 0.831 130 L CB 2.002 43.992 42.059 -0.116 0.000 1.253 130 L HN 0.355 nan 8.230 nan 0.000 0.406 131 I N 3.559 124.080 120.570 -0.083 0.000 2.352 131 I HA 0.182 4.352 4.170 -0.000 0.000 0.290 131 I C 0.345 176.442 176.117 -0.034 0.000 1.036 131 I CA -0.101 61.172 61.300 -0.045 0.000 1.336 131 I CB 1.288 39.266 38.000 -0.037 0.000 1.407 131 I HN 0.584 nan 8.210 nan 0.000 0.497 132 K N 7.138 127.520 120.400 -0.030 0.000 2.211 132 K HA 0.648 4.968 4.320 -0.000 0.000 0.275 132 K C -1.522 175.058 176.600 -0.033 0.000 1.024 132 K CA -0.450 55.823 56.287 -0.024 0.000 0.887 132 K CB 0.892 33.375 32.500 -0.028 0.000 1.084 132 K HN 0.418 nan 8.250 nan 0.000 0.463 133 L N 2.797 124.004 121.223 -0.026 0.000 2.388 133 L HA 0.513 4.853 4.340 -0.000 0.000 0.264 133 L C -0.479 176.373 176.870 -0.029 0.000 0.998 133 L CA -0.826 53.992 54.840 -0.038 0.000 0.817 133 L CB 1.901 43.925 42.059 -0.057 0.000 1.338 133 L HN 0.741 nan 8.230 nan 0.000 0.414 134 A N 0.499 123.299 122.820 -0.033 0.000 2.462 134 A HA 0.395 4.714 4.320 -0.000 0.000 0.243 134 A C 0.574 178.115 177.584 -0.072 0.000 1.076 134 A CA -0.132 51.885 52.037 -0.034 0.000 0.773 134 A CB 0.103 19.073 19.000 -0.051 0.000 1.010 134 A HN 0.696 nan 8.150 nan 0.000 0.493 135 S N 1.723 117.388 115.700 -0.058 0.000 3.456 135 S HA 0.158 4.628 4.470 -0.000 0.000 0.229 135 S C 0.872 175.461 174.600 -0.018 0.000 1.416 135 S CA 0.327 58.496 58.200 -0.052 0.000 1.197 135 S CB -1.182 61.999 63.200 -0.031 0.000 1.201 135 S HN 0.962 nan 8.310 nan 0.000 0.479 136 T N -1.755 112.764 114.554 -0.057 0.000 2.847 136 T HA 0.169 4.519 4.350 -0.000 0.000 0.279 136 T C 0.995 175.681 174.700 -0.024 0.000 0.984 136 T CA -0.888 61.224 62.100 0.019 0.000 0.988 136 T CB 0.710 69.539 68.868 -0.066 0.000 1.040 136 T HN 0.549 nan 8.240 nan 0.000 0.528 137 W N 0.870 122.065 121.300 -0.176 0.000 2.338 137 W HA -0.198 4.462 4.660 0.000 0.000 0.304 137 W C 1.691 178.076 176.519 -0.223 0.000 1.212 137 W CA 1.551 58.642 57.345 -0.423 0.000 1.264 137 W CB -0.266 28.985 29.460 -0.349 0.000 1.142 137 W HN 0.708 nan 8.180 nan 0.000 0.512 138 Q N -0.098 119.696 119.800 -0.010 0.000 2.119 138 Q HA -0.058 4.282 4.340 -0.000 0.000 0.201 138 Q C 2.533 178.430 176.000 -0.172 0.000 0.972 138 Q CA 2.157 57.917 55.803 -0.072 0.000 0.847 138 Q CB -1.248 27.527 28.738 0.062 0.000 0.903 138 Q HN 0.342 nan 8.270 nan 0.000 0.433 139 G N 0.060 108.758 108.800 -0.170 0.000 2.403 139 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 139 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 139 G C 1.392 176.162 174.900 -0.217 0.000 1.154 139 G CA 0.469 45.469 45.100 -0.166 0.000 0.784 139 G HN 0.301 nan 8.290 nan 0.000 0.538 140 I N 0.120 120.498 120.570 -0.319 0.000 2.252 140 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 140 I C 2.913 178.770 176.117 -0.433 0.000 1.102 140 I CA 0.653 61.719 61.300 -0.390 0.000 1.385 140 I CB -0.106 37.565 38.000 -0.549 0.000 1.064 140 I HN 0.015 nan 8.210 nan 0.000 0.414 141 R N 0.903 121.079 120.500 -0.540 0.000 2.092 141 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 141 R C 2.329 178.481 176.300 -0.246 0.000 1.119 141 R CA 1.407 57.243 56.100 -0.439 0.000 0.970 141 R CB -0.709 29.320 30.300 -0.453 0.000 0.864 141 R HN 0.359 nan 8.270 nan 0.000 0.440 142 A N 1.339 124.038 122.820 -0.202 0.000 1.898 142 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 142 A C 2.407 179.922 177.584 -0.115 0.000 1.181 142 A CA 1.711 53.672 52.037 -0.128 0.000 0.620 142 A CB -0.544 18.394 19.000 -0.102 0.000 0.819 142 A HN 0.327 nan 8.150 nan 0.000 0.442 143 A N -0.311 122.429 122.820 -0.132 0.000 1.902 143 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 143 A C 2.009 179.536 177.584 -0.097 0.000 1.181 143 A CA 1.856 53.832 52.037 -0.102 0.000 0.623 143 A CB -0.576 18.363 19.000 -0.102 0.000 0.818 143 A HN 0.687 nan 8.150 nan 0.000 0.443 144 E N -0.786 119.333 120.200 -0.135 0.000 2.085 144 E HA -0.321 4.028 4.350 -0.000 0.000 0.194 144 E C 2.165 178.716 176.600 -0.081 0.000 0.994 144 E CA 1.683 58.013 56.400 -0.116 0.000 0.801 144 E CB -0.125 29.480 29.700 -0.159 0.000 0.743 144 E HN 0.619 nan 8.360 nan 0.000 0.453 145 Q N 0.587 120.337 119.800 -0.084 0.000 2.046 145 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 145 Q C 2.158 178.131 176.000 -0.045 0.000 0.975 145 Q CA 1.491 57.259 55.803 -0.059 0.000 0.836 145 Q CB -0.306 28.397 28.738 -0.058 0.000 0.896 145 Q HN 0.411 nan 8.270 nan 0.000 0.428 146 L N 0.479 121.674 121.223 -0.048 0.000 2.042 146 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 146 L C 2.418 179.270 176.870 -0.030 0.000 1.076 146 L CA 1.439 56.256 54.840 -0.038 0.000 0.749 146 L CB -0.557 41.477 42.059 -0.041 0.000 0.893 146 L HN 0.264 nan 8.230 nan 0.000 0.432 147 E N 0.510 120.695 120.200 -0.026 0.000 2.118 147 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 147 E C 2.120 178.716 176.600 -0.007 0.000 0.992 147 E CA 1.208 57.604 56.400 -0.007 0.000 0.804 147 E CB -0.151 29.553 29.700 0.006 0.000 0.741 147 E HN 0.507 nan 8.360 nan 0.000 0.458 148 K N 0.601 120.992 120.400 -0.016 0.000 2.283 148 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 148 K C 1.438 178.031 176.600 -0.012 0.000 1.048 148 K CA 0.765 57.044 56.287 -0.013 0.000 0.948 148 K CB 0.029 32.518 32.500 -0.018 0.000 0.742 148 K HN 0.147 nan 8.250 nan 0.000 0.458 149 E N -0.308 119.883 120.200 -0.016 0.000 2.419 149 E HA 0.070 4.420 4.350 -0.000 0.000 0.190 149 E C 0.395 176.984 176.600 -0.017 0.000 1.040 149 E CA 0.058 56.449 56.400 -0.015 0.000 0.900 149 E CB 0.664 30.354 29.700 -0.017 0.000 1.054 149 E HN 0.428 nan 8.360 nan 0.000 0.462 150 G N 1.691 110.480 108.800 -0.017 0.000 2.143 150 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.249 150 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.249 150 G C 0.139 175.013 174.900 -0.043 0.000 0.981 150 G CA -0.145 44.941 45.100 -0.024 0.000 0.665 150 G HN 0.279 nan 8.290 nan 0.000 0.528 151 I N 1.521 122.065 120.570 -0.043 0.000 2.354 151 I HA 0.268 4.438 4.170 -0.000 0.000 0.286 151 I C -0.303 175.773 176.117 -0.068 0.000 1.007 151 I CA -0.997 60.266 61.300 -0.062 0.000 1.167 151 I CB 1.061 39.033 38.000 -0.047 0.000 1.320 151 I HN -0.026 nan 8.210 nan 0.000 0.458 152 N N 5.440 124.066 118.700 -0.125 0.000 2.529 152 N HA 0.328 5.068 4.740 -0.000 0.000 0.278 152 N C -0.812 174.639 175.510 -0.097 0.000 1.146 152 N CA -0.214 52.752 53.050 -0.139 0.000 0.980 152 N CB 1.562 39.781 38.487 -0.446 0.000 1.124 152 N HN 0.480 nan 8.380 nan 0.000 0.458 153 C N 1.025 120.327 119.300 0.004 0.000 2.667 153 C HA 0.427 4.887 4.460 -0.000 0.000 0.323 153 C C 0.421 175.452 174.990 0.067 0.000 1.214 153 C CA -0.924 58.100 59.018 0.009 0.000 1.721 153 C CB 1.365 29.103 27.740 -0.004 0.000 2.275 153 C HN 0.665 nan 8.230 nan 0.000 0.491 154 N N 2.048 120.770 118.700 0.037 0.000 2.564 154 N HA 0.311 5.051 4.740 -0.000 0.000 0.248 154 N C -1.315 174.216 175.510 0.036 0.000 0.986 154 N CA -0.306 52.780 53.050 0.060 0.000 0.921 154 N CB 0.476 38.990 38.487 0.046 0.000 1.136 154 N HN 0.541 nan 8.380 nan 0.000 0.509 155 L N 2.698 123.941 121.223 0.034 0.000 2.283 155 L HA 0.280 4.620 4.340 -0.000 0.000 0.287 155 L C 1.101 177.983 176.870 0.019 0.000 1.073 155 L CA 0.161 55.004 54.840 0.005 0.000 0.822 155 L CB 0.331 42.380 42.059 -0.016 0.000 1.186 155 L HN 0.509 nan 8.230 nan 0.000 0.436 156 T N 3.384 117.953 114.554 0.025 0.000 2.889 156 T HA 0.546 4.895 4.350 -0.000 0.000 0.278 156 T C 0.875 175.511 174.700 -0.107 0.000 0.995 156 T CA -0.498 61.638 62.100 0.059 0.000 0.966 156 T CB 0.688 69.664 68.868 0.180 0.000 1.237 156 T HN 0.559 nan 8.240 nan 0.000 0.591 157 L N 0.301 121.286 121.223 -0.397 0.000 3.678 157 L HA -0.133 4.206 4.340 -0.000 0.000 0.425 157 L C -0.122 176.345 176.870 -0.672 0.000 1.240 157 L CA -0.028 54.313 54.840 -0.833 0.000 0.876 157 L CB -1.438 40.451 42.059 -0.284 0.000 1.766 157 L HN 0.488 nan 8.230 nan 0.000 0.917 158 L N -0.605 120.234 121.223 -0.640 0.000 2.260 158 L HA 0.304 4.644 4.340 -0.000 0.000 0.289 158 L C 0.679 177.201 176.870 -0.581 0.000 1.057 158 L CA -0.119 54.497 54.840 -0.372 0.000 0.811 158 L CB 0.622 42.582 42.059 -0.164 0.000 1.184 158 L HN 0.064 nan 8.230 nan 0.000 0.429 159 F N 0.878 120.820 119.950 -0.012 0.000 2.619 159 F HA 0.168 4.694 4.527 -0.000 0.000 0.281 159 F C 1.340 177.138 175.800 -0.003 0.000 1.065 159 F CA -0.140 57.849 58.000 -0.019 0.000 1.304 159 F CB 0.108 39.063 39.000 -0.075 0.000 1.059 159 F HN 0.491 nan 8.300 nan 0.000 0.648 160 S N -0.525 115.299 115.700 0.207 0.000 2.651 160 S HA 0.240 4.710 4.470 -0.000 0.000 0.291 160 S C 0.579 175.254 174.600 0.125 0.000 1.141 160 S CA -0.549 57.729 58.200 0.131 0.000 1.027 160 S CB 1.057 64.314 63.200 0.095 0.000 1.043 160 S HN 0.170 nan 8.310 nan 0.000 0.530 161 F N 1.823 121.769 119.950 -0.007 0.000 2.216 161 F HA 0.069 4.596 4.527 -0.000 0.000 0.300 161 F C 2.387 178.182 175.800 -0.008 0.000 1.085 161 F CA 1.403 59.384 58.000 -0.031 0.000 1.326 161 F CB -0.897 38.060 39.000 -0.071 0.000 1.027 161 F HN 0.790 nan 8.300 nan 0.000 0.497 162 A N -0.037 122.790 122.820 0.012 0.000 1.908 162 A HA -0.250 4.069 4.320 -0.000 0.000 0.218 162 A C 2.155 179.825 177.584 0.144 0.000 1.181 162 A CA 1.922 53.964 52.037 0.007 0.000 0.627 162 A CB -0.812 18.131 19.000 -0.095 0.000 0.818 162 A HN 0.580 nan 8.150 nan 0.000 0.445 163 Q N -0.751 119.154 119.800 0.176 0.000 2.079 163 Q HA -0.083 4.256 4.340 -0.000 0.000 0.200 163 Q C 2.482 178.515 176.000 0.055 0.000 0.974 163 Q CA 1.321 57.291 55.803 0.279 0.000 0.840 163 Q CB -0.398 28.453 28.738 0.188 0.000 0.898 163 Q HN 0.685 nan 8.270 nan 0.000 0.430 164 A N 1.451 124.220 122.820 -0.086 0.000 1.883 164 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 164 A C 2.051 179.543 177.584 -0.153 0.000 1.186 164 A CA 1.741 53.709 52.037 -0.116 0.000 0.624 164 A CB -0.582 18.284 19.000 -0.223 0.000 0.822 164 A HN 0.266 nan 8.150 nan 0.000 0.444 165 R N -0.437 119.794 120.500 -0.448 0.000 2.073 165 R HA -0.083 4.256 4.340 -0.000 0.000 0.234 165 R C 2.297 178.472 176.300 -0.208 0.000 1.134 165 R CA 1.528 57.377 56.100 -0.419 0.000 0.952 165 R CB -0.456 29.531 30.300 -0.522 0.000 0.850 165 R HN 0.417 nan 8.270 nan 0.000 0.433 166 A N 0.302 123.084 122.820 -0.063 0.000 1.933 166 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 166 A C 2.451 179.931 177.584 -0.172 0.000 1.175 166 A CA 1.587 53.594 52.037 -0.050 0.000 0.628 166 A CB -0.879 18.141 19.000 0.034 0.000 0.814 166 A HN 0.603 nan 8.150 nan 0.000 0.444 167 C N -1.253 117.962 119.300 -0.141 0.000 2.446 167 C HA 0.102 4.562 4.460 -0.000 0.000 0.277 167 C C 3.331 178.192 174.990 -0.215 0.000 1.275 167 C CA 0.721 59.656 59.018 -0.139 0.000 1.727 167 C CB -1.251 26.468 27.740 -0.034 0.000 2.010 167 C HN 0.712 nan 8.230 nan 0.000 0.486 168 A N 0.658 123.252 122.820 -0.375 0.000 1.902 168 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 168 A C 1.958 179.164 177.584 -0.629 0.000 1.181 168 A CA 1.673 53.220 52.037 -0.817 0.000 0.623 168 A CB -0.597 17.366 19.000 -1.729 0.000 0.818 168 A HN 0.720 nan 8.150 nan 0.000 0.443 169 E N -0.319 119.620 120.200 -0.436 0.000 2.268 169 E HA -0.027 4.322 4.350 -0.000 0.000 0.195 169 E C 1.888 178.408 176.600 -0.132 0.000 0.995 169 E CA 0.698 56.986 56.400 -0.186 0.000 0.836 169 E CB -0.202 29.442 29.700 -0.093 0.000 0.763 169 E HN 0.622 nan 8.360 nan 0.000 0.491 170 A N 0.465 123.178 122.820 -0.178 0.000 2.208 170 A HA 0.242 4.562 4.320 -0.000 0.000 0.209 170 A C 1.708 179.226 177.584 -0.110 0.000 1.161 170 A CA 0.669 52.611 52.037 -0.158 0.000 0.782 170 A CB -0.272 18.598 19.000 -0.216 0.000 0.816 170 A HN 0.291 nan 8.150 nan 0.000 0.477 171 G N -0.153 108.583 108.800 -0.106 0.000 2.221 171 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.265 171 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.265 171 G C 0.400 175.279 174.900 -0.034 0.000 1.041 171 G CA 0.528 45.594 45.100 -0.057 0.000 0.807 171 G HN 1.759 nan 8.290 nan 0.000 0.502 172 V N -2.777 117.109 119.914 -0.046 0.000 2.963 172 V HA 0.616 4.736 4.120 -0.000 0.000 0.306 172 V C 1.579 177.711 176.094 0.062 0.000 1.077 172 V CA 0.413 62.721 62.300 0.012 0.000 1.124 172 V CB 0.919 32.739 31.823 -0.004 0.000 0.987 172 V HN 0.440 nan 8.190 nan 0.000 0.487 173 F N 3.352 123.294 119.950 -0.014 0.000 2.134 173 F HA 0.203 4.730 4.527 -0.000 0.000 0.299 173 F C 0.672 176.489 175.800 0.027 0.000 1.097 173 F CA 1.998 60.001 58.000 0.004 0.000 1.264 173 F CB 0.262 39.258 39.000 -0.008 0.000 1.001 173 F HN 0.593 nan 8.300 nan 0.000 0.479 174 L N 0.297 121.642 121.223 0.203 0.000 2.518 174 L HA 0.443 4.783 4.340 -0.000 0.000 0.257 174 L C -1.394 175.538 176.870 0.104 0.000 0.980 174 L CA -1.062 53.855 54.840 0.129 0.000 0.837 174 L CB 2.136 44.349 42.059 0.256 0.000 1.410 174 L HN 0.059 nan 8.230 nan 0.000 0.410 175 I N -0.463 120.151 120.570 0.073 0.000 2.740 175 I HA 0.623 4.793 4.170 -0.000 0.000 0.303 175 I C -0.787 175.350 176.117 0.033 0.000 1.044 175 I CA -0.547 60.779 61.300 0.043 0.000 1.064 175 I CB 2.325 40.336 38.000 0.018 0.000 1.249 175 I HN 0.456 nan 8.210 nan 0.000 0.433 176 S N 4.931 120.657 115.700 0.045 0.000 2.150 176 S HA 0.391 4.861 4.470 -0.000 0.000 0.171 176 S C -2.493 172.166 174.600 0.098 0.000 1.620 176 S CA -1.058 57.183 58.200 0.068 0.000 1.190 176 S CB 0.276 63.555 63.200 0.133 0.000 1.102 176 S HN 0.534 nan 8.310 nan 0.000 0.464 177 P HA 0.228 nan 4.420 nan 0.000 0.276 177 P C -0.665 176.648 177.300 0.021 0.000 1.235 177 P CA -0.346 62.743 63.100 -0.019 0.000 0.772 177 P CB 0.396 32.058 31.700 -0.063 0.000 0.871 178 F N 2.140 121.850 119.950 -0.401 0.000 2.389 178 F HA 0.099 4.626 4.527 -0.000 0.000 0.337 178 F C 1.634 177.300 175.800 -0.224 0.000 1.112 178 F CA -0.253 57.535 58.000 -0.353 0.000 1.192 178 F CB 0.671 39.411 39.000 -0.434 0.000 1.185 178 F HN 0.092 nan 8.300 nan 0.000 0.552 179 V N 1.264 121.069 119.914 -0.182 0.000 2.950 179 V HA 0.113 4.233 4.120 -0.000 0.000 0.231 179 V C 2.056 178.130 176.094 -0.033 0.000 1.205 179 V CA 1.190 63.417 62.300 -0.122 0.000 1.239 179 V CB -0.630 31.049 31.823 -0.241 0.000 1.050 179 V HN 0.913 nan 8.190 nan 0.000 0.498 180 G N 0.676 109.401 108.800 -0.124 0.000 2.476 180 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 180 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 180 G C 1.618 176.587 174.900 0.114 0.000 1.164 180 G CA 0.942 46.040 45.100 -0.004 0.000 0.768 180 G HN 0.409 nan 8.290 nan 0.000 0.560 181 R N -0.195 120.441 120.500 0.228 0.000 2.193 181 R HA 0.101 4.441 4.340 -0.000 0.000 0.229 181 R C 2.488 178.964 176.300 0.295 0.000 1.110 181 R CA 0.657 56.937 56.100 0.301 0.000 0.988 181 R CB -0.288 30.301 30.300 0.482 0.000 0.871 181 R HN 0.417 nan 8.270 nan 0.000 0.458 182 I N 0.432 121.198 120.570 0.327 0.000 2.353 182 I HA -0.237 3.932 4.170 -0.000 0.000 0.248 182 I C 2.254 178.562 176.117 0.318 0.000 1.119 182 I CA 0.655 62.146 61.300 0.318 0.000 1.417 182 I CB -0.158 38.004 38.000 0.270 0.000 1.078 182 I HN 0.126 nan 8.210 nan 0.000 0.421 183 L N 0.980 122.295 121.223 0.153 0.000 2.046 183 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 183 L C 1.926 178.875 176.870 0.133 0.000 1.077 183 L CA 1.996 56.863 54.840 0.044 0.000 0.747 183 L CB -0.759 41.286 42.059 -0.024 0.000 0.896 183 L HN 0.155 nan 8.230 nan 0.000 0.432 184 D N -1.121 119.369 120.400 0.150 0.000 2.123 184 D HA -0.274 4.366 4.640 -0.000 0.000 0.196 184 D C 1.766 178.142 176.300 0.127 0.000 0.992 184 D CA 1.649 55.722 54.000 0.122 0.000 0.833 184 D CB -0.511 40.355 40.800 0.110 0.000 0.954 184 D HN 0.582 nan 8.370 nan 0.000 0.455 185 W N 0.518 121.821 121.300 0.005 0.000 2.355 185 W HA -0.248 4.411 4.660 -0.001 0.000 0.309 185 W C 2.107 178.562 176.519 -0.107 0.000 1.206 185 W CA 1.369 58.662 57.345 -0.086 0.000 1.284 185 W CB -0.578 28.784 29.460 -0.164 0.000 1.145 185 W HN -0.024 nan 8.180 nan 0.000 0.502 186 Y N 0.511 120.952 120.300 0.234 0.000 2.293 186 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 186 Y C 2.395 178.310 175.900 0.025 0.000 1.137 186 Y CA 2.005 60.181 58.100 0.127 0.000 1.202 186 Y CB -0.677 37.856 38.460 0.121 0.000 0.990 186 Y HN -0.104 nan 8.280 nan 0.000 0.537 187 K N -0.648 119.851 120.400 0.166 0.000 2.211 187 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 187 K C 2.102 178.692 176.600 -0.016 0.000 1.050 187 K CA 0.998 57.363 56.287 0.130 0.000 0.945 187 K CB -0.139 32.433 32.500 0.120 0.000 0.732 187 K HN 0.264 nan 8.250 nan 0.000 0.451 188 A N 0.814 123.550 122.820 -0.141 0.000 2.095 188 A HA 0.042 4.362 4.320 -0.000 0.000 0.212 188 A C 1.163 178.528 177.584 -0.365 0.000 1.162 188 A CA 0.548 52.449 52.037 -0.226 0.000 0.753 188 A CB 0.211 19.069 19.000 -0.237 0.000 0.840 188 A HN 0.165 nan 8.150 nan 0.000 0.468 189 N N -0.267 118.086 118.700 -0.578 0.000 2.200 189 N HA 0.121 4.860 4.740 -0.000 0.000 0.224 189 N C -0.771 174.478 175.510 -0.436 0.000 1.179 189 N CA 0.309 52.944 53.050 -0.692 0.000 0.877 189 N CB 1.162 38.775 38.487 -1.456 0.000 1.072 189 N HN 0.214 nan 8.380 nan 0.000 0.519 190 T N -0.484 113.942 114.554 -0.214 0.000 2.896 190 T HA 0.093 4.442 4.350 -0.000 0.000 0.297 190 T C 0.722 175.425 174.700 0.004 0.000 1.108 190 T CA -0.495 61.584 62.100 -0.035 0.000 1.004 190 T CB 2.905 71.868 68.868 0.159 0.000 1.159 190 T HN -0.103 nan 8.240 nan 0.000 0.499 191 D N 1.245 121.655 120.400 0.017 0.000 2.097 191 D HA -0.063 4.577 4.640 -0.000 0.000 0.195 191 D C 0.790 177.091 176.300 0.002 0.000 0.989 191 D CA 1.221 55.222 54.000 0.001 0.000 0.827 191 D CB 0.158 40.956 40.800 -0.003 0.000 0.966 191 D HN 0.350 nan 8.370 nan 0.000 0.456 192 K N 0.138 120.543 120.400 0.009 0.000 2.412 192 K HA -0.005 4.315 4.320 -0.000 0.000 0.284 192 K C 0.345 176.939 176.600 -0.010 0.000 1.046 192 K CA 0.034 56.267 56.287 -0.090 0.000 0.999 192 K CB 0.456 32.814 32.500 -0.237 0.000 0.941 192 K HN -0.068 nan 8.250 nan 0.000 0.474 193 K N 2.847 123.226 120.400 -0.036 0.000 2.360 193 K HA 0.119 4.439 4.320 -0.000 0.000 0.196 193 K C -0.295 176.369 176.600 0.106 0.000 1.049 193 K CA 0.512 56.849 56.287 0.084 0.000 1.049 193 K CB 0.801 33.326 32.500 0.042 0.000 0.881 193 K HN 0.612 nan 8.250 nan 0.000 0.542 194 E N 0.265 120.416 120.200 -0.081 0.000 2.222 194 E HA 0.383 4.733 4.350 -0.000 0.000 0.267 194 E C -1.393 175.071 176.600 -0.227 0.000 0.884 194 E CA -0.705 55.683 56.400 -0.021 0.000 0.764 194 E CB 1.653 31.335 29.700 -0.030 0.000 1.169 194 E HN -0.113 nan 8.360 nan 0.000 0.413 195 Y N 0.243 120.555 120.300 0.019 0.000 2.442 195 Y HA 0.487 5.037 4.550 -0.000 0.000 0.344 195 Y C 0.121 176.026 175.900 0.008 0.000 0.976 195 Y CA -1.050 57.056 58.100 0.010 0.000 1.040 195 Y CB 1.853 40.316 38.460 0.005 0.000 1.228 195 Y HN 0.579 nan 8.280 nan 0.000 0.451 196 A N 4.436 127.328 122.820 0.121 0.000 2.425 196 A HA 0.359 4.679 4.320 -0.000 0.000 0.249 196 A C -1.736 175.902 177.584 0.091 0.000 1.084 196 A CA -1.233 50.850 52.037 0.076 0.000 0.781 196 A CB 0.144 19.168 19.000 0.040 0.000 1.019 196 A HN 0.657 nan 8.150 nan 0.000 0.490 197 P HA -0.298 nan 4.420 nan 0.000 0.217 197 P C 1.596 178.920 177.300 0.041 0.000 1.158 197 P CA 2.813 65.942 63.100 0.048 0.000 0.887 197 P CB 0.128 31.842 31.700 0.024 0.000 0.792 198 A N 0.030 122.869 122.820 0.033 0.000 2.070 198 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 198 A C 1.940 179.545 177.584 0.036 0.000 1.159 198 A CA 1.711 53.763 52.037 0.025 0.000 0.656 198 A CB -1.032 17.977 19.000 0.016 0.000 0.800 198 A HN 0.455 nan 8.150 nan 0.000 0.453 199 E N -0.476 119.763 120.200 0.065 0.000 2.481 199 E HA 0.030 4.380 4.350 -0.000 0.000 0.198 199 E C -0.243 176.424 176.600 0.111 0.000 1.027 199 E CA -0.308 56.147 56.400 0.091 0.000 0.900 199 E CB -0.215 29.554 29.700 0.115 0.000 0.993 199 E HN 0.377 nan 8.360 nan 0.000 0.482 200 D N 2.685 123.124 120.400 0.066 0.000 2.472 200 D HA -0.014 4.626 4.640 -0.000 0.000 0.248 200 D C -1.441 174.766 176.300 -0.156 0.000 1.174 200 D CA -1.642 52.320 54.000 -0.064 0.000 0.883 200 D CB 1.493 42.283 40.800 -0.017 0.000 1.149 200 D HN -0.053 nan 8.370 nan 0.000 0.488 201 P HA -0.105 nan 4.420 nan 0.000 0.216 201 P C 1.255 178.457 177.300 -0.164 0.000 1.150 201 P CA 1.394 64.270 63.100 -0.373 0.000 0.843 201 P CB 0.137 31.326 31.700 -0.850 0.000 0.787 202 G N -0.659 108.077 108.800 -0.107 0.000 2.408 202 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 202 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 202 G C 1.604 176.506 174.900 0.003 0.000 1.150 202 G CA 0.485 45.578 45.100 -0.012 0.000 0.776 202 G HN 0.166 nan 8.290 nan 0.000 0.542 203 V N 0.512 120.427 119.914 0.001 0.000 2.358 203 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 203 V C 3.010 179.113 176.094 0.015 0.000 1.047 203 V CA 1.304 63.620 62.300 0.025 0.000 1.035 203 V CB -0.169 31.670 31.823 0.026 0.000 0.658 203 V HN 0.239 nan 8.190 nan 0.000 0.452 204 V N -0.357 119.555 119.914 -0.004 0.000 2.343 204 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 204 V C 2.666 178.776 176.094 0.026 0.000 1.051 204 V CA 2.330 64.633 62.300 0.005 0.000 1.036 204 V CB -0.676 31.136 31.823 -0.019 0.000 0.654 204 V HN 0.625 nan 8.190 nan 0.000 0.451 205 S N -0.191 115.523 115.700 0.023 0.000 2.353 205 S HA -0.179 4.291 4.470 -0.000 0.000 0.222 205 S C 1.979 176.621 174.600 0.070 0.000 1.035 205 S CA 2.072 60.304 58.200 0.054 0.000 1.025 205 S CB -0.230 63.005 63.200 0.057 0.000 0.902 205 S HN 0.336 nan 8.310 nan 0.000 0.440 206 V N 1.490 121.434 119.914 0.050 0.000 2.427 206 V HA -0.093 4.027 4.120 -0.000 0.000 0.248 206 V C 2.663 178.811 176.094 0.089 0.000 1.051 206 V CA 2.003 64.333 62.300 0.050 0.000 1.048 206 V CB -1.013 30.832 31.823 0.036 0.000 0.666 206 V HN 0.481 nan 8.190 nan 0.000 0.456 207 S N -0.168 115.579 115.700 0.078 0.000 2.368 207 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 207 S C 1.917 176.626 174.600 0.180 0.000 1.030 207 S CA 1.683 59.945 58.200 0.103 0.000 0.999 207 S CB -0.278 62.958 63.200 0.059 0.000 0.844 207 S HN 0.719 nan 8.310 nan 0.000 0.459 208 E N 0.684 120.975 120.200 0.151 0.000 2.106 208 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 208 E C 1.988 178.761 176.600 0.289 0.000 0.984 208 E CA 0.899 57.408 56.400 0.182 0.000 0.806 208 E CB -0.274 29.492 29.700 0.109 0.000 0.750 208 E HN 0.481 nan 8.360 nan 0.000 0.458 209 I N 0.399 121.117 120.570 0.246 0.000 2.252 209 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 209 I C 2.438 178.644 176.117 0.149 0.000 1.102 209 I CA 1.058 62.477 61.300 0.198 0.000 1.385 209 I CB -0.265 37.720 38.000 -0.025 0.000 1.064 209 I HN 0.111 nan 8.210 nan 0.000 0.414 210 Y N 1.797 122.109 120.300 0.019 0.000 2.128 210 Y HA -0.327 4.222 4.550 -0.000 0.000 0.284 210 Y C 2.751 178.733 175.900 0.138 0.000 1.154 210 Y CA 1.714 59.836 58.100 0.037 0.000 1.149 210 Y CB -0.187 38.296 38.460 0.039 0.000 0.976 210 Y HN 0.140 nan 8.280 nan 0.000 0.505 211 Q N -0.761 119.209 119.800 0.283 0.000 2.061 211 Q HA -0.273 4.067 4.340 -0.000 0.000 0.204 211 Q C 2.196 178.250 176.000 0.089 0.000 0.984 211 Q CA 2.144 58.042 55.803 0.159 0.000 0.846 211 Q CB -1.210 27.668 28.738 0.233 0.000 0.902 211 Q HN 0.718 nan 8.270 nan 0.000 0.421 212 Y N 0.210 120.641 120.300 0.218 0.000 2.165 212 Y HA -0.298 4.251 4.550 -0.000 0.000 0.286 212 Y C 1.980 178.156 175.900 0.460 0.000 1.155 212 Y CA 1.486 59.822 58.100 0.393 0.000 1.164 212 Y CB -0.281 38.531 38.460 0.585 0.000 0.978 212 Y HN 0.055 nan 8.280 nan 0.000 0.513 213 Y N 0.540 120.955 120.300 0.193 0.000 2.133 213 Y HA -0.203 4.347 4.550 -0.000 0.000 0.287 213 Y C 2.337 178.182 175.900 -0.092 0.000 1.134 213 Y CA 1.580 59.761 58.100 0.135 0.000 1.133 213 Y CB -0.576 37.915 38.460 0.052 0.000 0.987 213 Y HN -0.001 nan 8.280 nan 0.000 0.502 214 K N 0.248 120.547 120.400 -0.168 0.000 2.097 214 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 214 K C 1.989 178.220 176.600 -0.614 0.000 1.050 214 K CA 1.198 57.272 56.287 -0.355 0.000 0.938 214 K CB -0.521 31.717 32.500 -0.436 0.000 0.718 214 K HN 0.463 nan 8.250 nan 0.000 0.442 215 E N 0.353 120.009 120.200 -0.908 0.000 2.153 215 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 215 E C 0.586 176.707 176.600 -0.798 0.000 0.988 215 E CA 1.107 56.835 56.400 -1.120 0.000 0.811 215 E CB 0.054 29.225 29.700 -0.881 0.000 0.746 215 E HN 0.470 nan 8.360 nan 0.000 0.466 216 H N -1.899 116.880 119.070 -0.485 0.000 2.542 216 H HA 0.297 4.853 4.556 -0.000 0.000 0.283 216 H C 0.751 175.714 175.328 -0.609 0.000 1.059 216 H CA 0.423 56.144 56.048 -0.546 0.000 1.162 216 H CB 1.262 30.593 29.762 -0.717 0.000 1.539 216 H HN 0.277 nan 8.280 nan 0.000 0.543 217 G N 0.338 108.935 108.800 -0.338 0.000 2.179 217 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.257 217 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.257 217 G C -0.450 174.293 174.900 -0.262 0.000 1.010 217 G CA -0.153 44.792 45.100 -0.258 0.000 0.736 217 G HN 0.337 nan 8.290 nan 0.000 0.513 218 Y N 0.397 120.600 120.300 -0.163 0.000 2.425 218 Y HA 0.323 4.872 4.550 -0.000 0.000 0.331 218 Y C 1.668 177.483 175.900 -0.141 0.000 1.157 218 Y CA 0.193 58.167 58.100 -0.210 0.000 1.372 218 Y CB 0.649 38.848 38.460 -0.434 0.000 1.253 218 Y HN 0.314 nan 8.280 nan 0.000 0.536 219 E N 0.706 120.931 120.200 0.041 0.000 2.489 219 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 219 E C -0.026 176.534 176.600 -0.066 0.000 1.057 219 E CA 0.148 56.533 56.400 -0.025 0.000 0.866 219 E CB 0.149 29.818 29.700 -0.052 0.000 0.916 219 E HN 0.600 nan 8.360 nan 0.000 0.500 220 T N 1.915 116.458 114.554 -0.018 0.000 2.867 220 T HA 0.034 4.384 4.350 -0.000 0.000 0.297 220 T C 0.290 175.019 174.700 0.049 0.000 0.989 220 T CA -0.068 62.025 62.100 -0.012 0.000 1.159 220 T CB 1.098 70.023 68.868 0.094 0.000 0.928 220 T HN -0.166 nan 8.240 nan 0.000 0.538 221 V N 5.012 124.864 119.914 -0.103 0.000 2.572 221 V HA 0.097 4.216 4.120 -0.000 0.000 0.291 221 V C 0.483 176.600 176.094 0.038 0.000 1.039 221 V CA -0.363 61.910 62.300 -0.045 0.000 1.055 221 V CB 0.964 32.720 31.823 -0.113 0.000 0.969 221 V HN 0.646 nan 8.190 nan 0.000 0.482 222 V N 7.006 126.956 119.914 0.060 0.000 2.364 222 V HA 0.402 4.522 4.120 -0.000 0.000 0.272 222 V C 0.022 176.154 176.094 0.063 0.000 1.036 222 V CA -0.218 62.098 62.300 0.026 0.000 0.880 222 V CB 1.154 33.001 31.823 0.039 0.000 0.991 222 V HN 0.905 nan 8.190 nan 0.000 0.460 223 M N 5.088 124.713 119.600 0.042 0.000 2.018 223 M HA 0.596 5.076 4.480 -0.000 0.000 0.311 223 M C 0.446 176.768 176.300 0.037 0.000 0.928 223 M CA -0.356 54.978 55.300 0.057 0.000 0.911 223 M CB 0.860 33.498 32.600 0.063 0.000 1.447 223 M HN 0.743 nan 8.290 nan 0.000 0.407 224 G N 3.228 112.070 108.800 0.070 0.000 2.432 224 G HA2 0.529 4.489 3.960 -0.000 0.000 0.239 224 G HA3 0.529 4.489 3.960 -0.000 0.000 0.239 224 G C -0.689 174.184 174.900 -0.044 0.000 1.291 224 G CA -0.055 45.073 45.100 0.047 0.000 0.863 224 G HN 0.882 nan 8.290 nan 0.000 0.560 225 A N 1.263 123.830 122.820 -0.422 0.000 2.527 225 A HA 0.864 5.184 4.320 -0.000 0.000 0.293 225 A C 0.323 177.177 177.584 -1.216 0.000 1.117 225 A CA 0.142 51.769 52.037 -0.684 0.000 0.723 225 A CB 1.300 19.938 19.000 -0.604 0.000 1.313 225 A HN 2.446 nan 8.150 nan 0.000 0.411 226 S N -1.065 114.017 115.700 -1.030 0.000 3.393 226 S HA -0.059 4.411 4.470 -0.000 0.000 0.655 226 S C -0.973 173.089 174.600 -0.897 0.000 0.634 226 S CA 0.458 58.176 58.200 -0.803 0.000 1.428 226 S CB -1.459 61.250 63.200 -0.819 0.000 0.998 226 S HN 1.342 nan 8.310 nan 0.000 0.915 227 F N 4.664 124.555 119.950 -0.098 0.000 2.563 227 F HA 0.664 5.191 4.527 -0.000 0.000 0.316 227 F C 1.291 177.076 175.800 -0.025 0.000 1.076 227 F CA -1.066 56.901 58.000 -0.056 0.000 0.921 227 F CB 1.412 40.374 39.000 -0.064 0.000 1.209 227 F HN 0.364 nan 8.300 nan 0.000 0.462 228 R N 0.919 121.527 120.500 0.181 0.000 2.279 228 R HA 0.232 4.572 4.340 -0.000 0.000 0.195 228 R C -0.674 175.683 176.300 0.096 0.000 0.905 228 R CA 0.135 56.301 56.100 0.110 0.000 1.044 228 R CB -0.249 30.102 30.300 0.086 0.000 1.056 228 R HN 0.878 nan 8.270 nan 0.000 0.535 229 N N -1.514 117.249 118.700 0.106 0.000 2.961 229 N HA 0.076 4.816 4.740 -0.000 0.000 0.245 229 N C 0.595 176.112 175.510 0.011 0.000 1.404 229 N CA -0.689 52.392 53.050 0.052 0.000 0.880 229 N CB 0.376 38.892 38.487 0.048 0.000 1.461 229 N HN -0.112 nan 8.380 nan 0.000 0.510 230 I N -3.305 117.247 120.570 -0.030 0.000 2.756 230 I HA 0.161 4.331 4.170 -0.000 0.000 0.262 230 I C 1.611 177.681 176.117 -0.078 0.000 1.225 230 I CA 1.180 62.428 61.300 -0.087 0.000 1.472 230 I CB -0.602 37.353 38.000 -0.075 0.000 1.094 230 I HN 0.669 nan 8.210 nan 0.000 0.454 231 G N 1.514 110.297 108.800 -0.029 0.000 2.442 231 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 231 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 231 G C 1.498 176.387 174.900 -0.017 0.000 1.141 231 G CA 0.884 45.974 45.100 -0.016 0.000 0.763 231 G HN 0.569 nan 8.290 nan 0.000 0.554 232 E N 0.005 120.212 120.200 0.011 0.000 2.106 232 E HA -0.047 4.302 4.350 -0.000 0.000 0.192 232 E C 2.497 179.066 176.600 -0.052 0.000 0.984 232 E CA 0.557 56.994 56.400 0.062 0.000 0.806 232 E CB -0.126 29.719 29.700 0.242 0.000 0.750 232 E HN 0.499 nan 8.360 nan 0.000 0.458 233 I N 1.074 121.481 120.570 -0.272 0.000 2.179 233 I HA -0.279 3.890 4.170 -0.000 0.000 0.242 233 I C 2.345 178.322 176.117 -0.233 0.000 1.088 233 I CA 1.068 62.082 61.300 -0.477 0.000 1.357 233 I CB -0.267 37.383 38.000 -0.582 0.000 1.051 233 I HN 0.105 nan 8.210 nan 0.000 0.409 234 L N 0.181 121.313 121.223 -0.152 0.000 2.083 234 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 234 L C 2.409 179.229 176.870 -0.083 0.000 1.083 234 L CA 1.095 55.878 54.840 -0.096 0.000 0.752 234 L CB -0.588 41.431 42.059 -0.066 0.000 0.899 234 L HN 0.209 nan 8.230 nan 0.000 0.433 235 E N 0.465 120.624 120.200 -0.068 0.000 2.409 235 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 235 E C 1.596 178.153 176.600 -0.070 0.000 1.024 235 E CA 0.800 57.167 56.400 -0.054 0.000 0.861 235 E CB 0.034 29.721 29.700 -0.021 0.000 0.788 235 E HN 0.435 nan 8.360 nan 0.000 0.521 236 L N -0.288 120.886 121.223 -0.082 0.000 2.857 236 L HA 0.418 4.758 4.340 -0.000 0.000 0.249 236 L C 0.351 177.142 176.870 -0.131 0.000 1.172 236 L CA -0.407 54.374 54.840 -0.097 0.000 0.980 236 L CB 0.229 42.269 42.059 -0.031 0.000 1.299 236 L HN -0.023 nan 8.230 nan 0.000 0.535 237 A N 0.364 123.110 122.820 -0.124 0.000 2.548 237 A HA 0.404 4.724 4.320 -0.000 0.000 0.247 237 A C 1.336 178.821 177.584 -0.164 0.000 1.067 237 A CA 1.068 53.045 52.037 -0.100 0.000 0.757 237 A CB -0.190 18.754 19.000 -0.093 0.000 0.996 237 A HN 0.618 nan 8.150 nan 0.000 0.504 238 G N 0.672 109.425 108.800 -0.078 0.000 2.284 238 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.201 238 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.201 238 G C 0.650 175.472 174.900 -0.130 0.000 0.998 238 G CA 0.035 45.079 45.100 -0.094 0.000 0.651 238 G HN 1.445 nan 8.290 nan 0.000 0.489 239 C N 1.996 121.185 119.300 -0.185 0.000 2.679 239 C HA 0.406 4.866 4.460 -0.000 0.000 0.417 239 C C 2.108 177.141 174.990 0.071 0.000 1.302 239 C CA 0.693 59.631 59.018 -0.134 0.000 1.973 239 C CB -0.100 27.596 27.740 -0.073 0.000 2.715 239 C HN 0.524 nan 8.230 nan 0.000 0.628 240 D N 1.996 122.514 120.400 0.198 0.000 2.154 240 D HA -0.109 4.530 4.640 -0.000 0.000 0.190 240 D C 0.905 177.266 176.300 0.103 0.000 1.003 240 D CA 1.715 55.812 54.000 0.161 0.000 0.849 240 D CB 0.042 40.932 40.800 0.150 0.000 0.942 240 D HN 0.681 nan 8.370 nan 0.000 0.446 241 R N -1.280 119.275 120.500 0.091 0.000 2.764 241 R HA 0.704 5.043 4.340 -0.000 0.000 0.270 241 R C -0.960 175.384 176.300 0.074 0.000 1.014 241 R CA -0.736 55.408 56.100 0.074 0.000 0.904 241 R CB 2.001 32.347 30.300 0.078 0.000 1.236 241 R HN -0.088 nan 8.270 nan 0.000 0.466 242 L N 0.457 121.721 121.223 0.068 0.000 2.470 242 L HA 0.377 4.717 4.340 -0.000 0.000 0.268 242 L C -0.712 176.218 176.870 0.100 0.000 0.964 242 L CA -0.673 54.230 54.840 0.105 0.000 0.839 242 L CB 2.592 44.667 42.059 0.027 0.000 1.276 242 L HN 0.576 nan 8.230 nan 0.000 0.403 243 T N 4.433 119.076 114.554 0.148 0.000 2.749 243 T HA 0.733 5.082 4.350 -0.000 0.000 0.287 243 T C -0.569 174.229 174.700 0.164 0.000 0.970 243 T CA -0.152 62.007 62.100 0.098 0.000 0.980 243 T CB 0.103 68.999 68.868 0.047 0.000 0.924 243 T HN 0.340 nan 8.240 nan 0.000 0.456 244 I N 3.781 124.403 120.570 0.085 0.000 2.569 244 I HA 0.606 4.775 4.170 -0.000 0.000 0.296 244 I C 0.539 176.668 176.117 0.020 0.000 1.028 244 I CA -1.407 59.940 61.300 0.078 0.000 1.082 244 I CB 1.936 39.898 38.000 -0.064 0.000 1.264 244 I HN 0.670 nan 8.210 nan 0.000 0.429 245 A N 6.233 129.076 122.820 0.038 0.000 2.445 245 A HA 0.370 4.690 4.320 -0.000 0.000 0.242 245 A C -1.777 175.784 177.584 -0.038 0.000 1.075 245 A CA -0.960 51.087 52.037 0.016 0.000 0.777 245 A CB -0.208 18.813 19.000 0.035 0.000 1.013 245 A HN 0.600 nan 8.150 nan 0.000 0.493 246 P HA -0.235 nan 4.420 nan 0.000 0.217 246 P C 1.640 178.910 177.300 -0.051 0.000 1.151 246 P CA 2.463 65.554 63.100 -0.015 0.000 0.849 246 P CB 0.123 31.888 31.700 0.108 0.000 0.787 247 A N -0.845 121.969 122.820 -0.010 0.000 1.908 247 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 247 A C 2.171 179.729 177.584 -0.045 0.000 1.181 247 A CA 1.537 53.570 52.037 -0.005 0.000 0.627 247 A CB -1.585 17.423 19.000 0.013 0.000 0.818 247 A HN 0.145 nan 8.150 nan 0.000 0.445 248 L N -1.229 119.953 121.223 -0.067 0.000 2.240 248 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 248 L C 2.309 179.074 176.870 -0.176 0.000 1.106 248 L CA 0.133 54.917 54.840 -0.092 0.000 0.793 248 L CB -0.370 41.647 42.059 -0.069 0.000 0.927 248 L HN 0.262 nan 8.230 nan 0.000 0.446 249 L N 0.427 121.477 121.223 -0.289 0.000 2.083 249 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 249 L C 2.550 179.137 176.870 -0.473 0.000 1.083 249 L CA 1.702 56.224 54.840 -0.530 0.000 0.752 249 L CB -0.822 40.630 42.059 -1.011 0.000 0.899 249 L HN 0.205 nan 8.230 nan 0.000 0.433 250 K N -0.403 119.825 120.400 -0.286 0.000 2.026 250 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 250 K C 1.946 178.541 176.600 -0.009 0.000 1.048 250 K CA 1.542 57.827 56.287 -0.003 0.000 0.929 250 K CB -0.015 32.540 32.500 0.091 0.000 0.713 250 K HN 0.349 nan 8.250 nan 0.000 0.439 251 E N 0.567 120.741 120.200 -0.043 0.000 2.085 251 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 251 E C 2.103 178.679 176.600 -0.039 0.000 0.994 251 E CA 1.268 57.650 56.400 -0.030 0.000 0.801 251 E CB -0.052 29.626 29.700 -0.036 0.000 0.743 251 E HN 0.311 nan 8.360 nan 0.000 0.453 252 L N 0.284 121.463 121.223 -0.073 0.000 2.046 252 L HA -0.159 4.180 4.340 -0.000 0.000 0.208 252 L C 2.522 179.374 176.870 -0.031 0.000 1.077 252 L CA 0.988 55.788 54.840 -0.067 0.000 0.747 252 L CB -0.395 41.600 42.059 -0.107 0.000 0.896 252 L HN 0.140 nan 8.230 nan 0.000 0.432 253 A N -0.432 122.381 122.820 -0.013 0.000 2.067 253 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 253 A C 1.935 179.542 177.584 0.039 0.000 1.158 253 A CA 1.222 53.284 52.037 0.042 0.000 0.661 253 A CB -0.276 18.806 19.000 0.137 0.000 0.801 253 A HN 0.493 nan 8.150 nan 0.000 0.452 254 E N 0.272 120.488 120.200 0.027 0.000 2.474 254 E HA 0.056 4.406 4.350 -0.000 0.000 0.195 254 E C -0.012 176.594 176.600 0.010 0.000 1.039 254 E CA 0.280 56.694 56.400 0.023 0.000 0.881 254 E CB 0.263 29.978 29.700 0.025 0.000 0.970 254 E HN 0.592 nan 8.360 nan 0.000 0.486 255 S N 1.220 116.922 115.700 0.003 0.000 2.429 255 S HA 0.297 4.767 4.470 -0.000 0.000 0.302 255 S C -0.042 174.558 174.600 -0.000 0.000 1.115 255 S CA -0.938 57.261 58.200 -0.001 0.000 1.095 255 S CB 1.862 65.057 63.200 -0.009 0.000 0.987 255 S HN -0.108 nan 8.310 nan 0.000 0.474 256 E N 1.503 121.704 120.200 0.002 0.000 2.349 256 E HA 0.649 4.999 4.350 -0.000 0.000 0.262 256 E C 0.522 177.123 176.600 0.002 0.000 1.088 256 E CA 0.215 56.616 56.400 0.002 0.000 0.899 256 E CB 1.253 30.955 29.700 0.003 0.000 1.044 256 E HN 1.245 nan 8.360 nan 0.000 0.420 257 G N -0.106 108.696 108.800 0.003 0.000 2.841 257 G HA2 0.246 4.206 3.960 -0.000 0.000 0.684 257 G HA3 0.246 4.206 3.960 -0.000 0.000 0.684 257 G C -0.577 174.329 174.900 0.011 0.000 1.273 257 G CA -0.473 44.631 45.100 0.006 0.000 0.811 257 G HN 0.594 nan 8.290 nan 0.000 0.631 258 A N 1.631 124.462 122.820 0.018 0.000 2.304 258 A HA 0.905 5.224 4.320 -0.000 0.000 0.271 258 A C 0.868 178.482 177.584 0.050 0.000 1.091 258 A CA 0.196 52.253 52.037 0.033 0.000 0.812 258 A CB 0.382 19.403 19.000 0.035 0.000 1.056 258 A HN 2.128 nan 8.150 nan 0.000 0.489 259 I N -1.879 118.747 120.570 0.094 0.000 3.067 259 I HA 0.758 4.927 4.170 -0.000 0.000 0.312 259 I C -0.306 175.899 176.117 0.146 0.000 1.073 259 I CA -0.965 60.391 61.300 0.094 0.000 1.016 259 I CB 2.140 40.190 38.000 0.084 0.000 1.227 259 I HN 0.832 nan 8.210 nan 0.000 0.456 260 E N 2.490 122.698 120.200 0.014 0.000 2.221 260 E HA 0.428 4.778 4.350 -0.000 0.000 0.268 260 E C -0.841 175.526 176.600 -0.387 0.000 0.933 260 E CA -1.075 55.257 56.400 -0.113 0.000 0.809 260 E CB 1.954 31.604 29.700 -0.082 0.000 1.190 260 E HN 0.622 nan 8.360 nan 0.000 0.406 261 R N 1.158 121.208 120.500 -0.751 0.000 2.491 261 R HA 0.055 4.394 4.340 -0.000 0.000 0.283 261 R C 0.274 176.358 176.300 -0.361 0.000 1.072 261 R CA -0.074 55.542 56.100 -0.807 0.000 1.048 261 R CB 0.545 30.338 30.300 -0.845 0.000 0.983 261 R HN 0.540 nan 8.270 nan 0.000 0.450 262 K N 3.650 123.883 120.400 -0.277 0.000 2.367 262 K HA 0.176 4.496 4.320 -0.000 0.000 0.198 262 K C 0.240 176.748 176.600 -0.153 0.000 1.132 262 K CA 0.512 56.695 56.287 -0.173 0.000 0.941 262 K CB 0.398 32.815 32.500 -0.139 0.000 1.052 262 K HN 0.505 nan 8.250 nan 0.000 0.507 263 L N 2.278 123.369 121.223 -0.220 0.000 2.257 263 L HA 0.267 4.606 4.340 -0.000 0.000 0.290 263 L C -0.469 176.313 176.870 -0.147 0.000 1.044 263 L CA -0.204 54.467 54.840 -0.282 0.000 0.810 263 L CB 1.441 43.094 42.059 -0.676 0.000 1.193 263 L HN -0.041 nan 8.230 nan 0.000 0.425 264 S N 1.966 117.728 115.700 0.102 0.000 2.550 264 S HA 0.506 4.976 4.470 -0.000 0.000 0.270 264 S C -1.773 173.045 174.600 0.363 0.000 1.145 264 S CA -0.627 57.722 58.200 0.249 0.000 0.852 264 S CB 2.134 65.385 63.200 0.085 0.000 1.119 264 S HN 0.403 nan 8.310 nan 0.000 0.465 265 Y N 1.752 122.169 120.300 0.196 0.000 2.322 265 Y HA 0.444 4.994 4.550 -0.000 0.000 0.324 265 Y C 0.756 176.685 175.900 0.048 0.000 1.027 265 Y CA -0.626 57.533 58.100 0.098 0.000 1.179 265 Y CB 1.320 39.800 38.460 0.034 0.000 1.136 265 Y HN 0.760 nan 8.280 nan 0.000 0.449 266 T N 0.700 114.933 114.554 -0.535 0.000 3.054 266 T HA 0.386 4.736 4.350 -0.000 0.000 0.255 266 T C 0.911 175.304 174.700 -0.513 0.000 1.035 266 T CA 0.280 62.148 62.100 -0.387 0.000 0.941 266 T CB 0.079 68.828 68.868 -0.198 0.000 1.026 266 T HN 0.706 nan 8.240 nan 0.000 0.533 267 G N 0.688 108.881 108.800 -1.012 0.000 2.516 267 G HA2 0.512 4.472 3.960 -0.000 0.000 0.276 267 G HA3 0.512 4.472 3.960 -0.000 0.000 0.276 267 G C -0.589 174.159 174.900 -0.253 0.000 1.390 267 G CA -0.720 44.035 45.100 -0.573 0.000 1.050 267 G HN 0.453 nan 8.290 nan 0.000 0.519 268 E N -1.545 118.635 120.200 -0.033 0.000 2.227 268 E HA 0.390 4.740 4.350 -0.000 0.000 0.268 268 E C -0.438 176.235 176.600 0.121 0.000 0.990 268 E CA -0.707 55.718 56.400 0.042 0.000 0.856 268 E CB 2.135 31.834 29.700 -0.001 0.000 1.159 268 E HN 0.109 nan 8.360 nan 0.000 0.401 269 V N 2.726 122.669 119.914 0.049 0.000 2.655 269 V HA 0.012 4.132 4.120 -0.000 0.000 0.300 269 V C 0.230 176.262 176.094 -0.102 0.000 1.044 269 V CA 0.397 62.666 62.300 -0.052 0.000 1.095 269 V CB 0.408 32.180 31.823 -0.086 0.000 0.952 269 V HN 0.560 nan 8.190 nan 0.000 0.485 270 K N 2.770 123.041 120.400 -0.214 0.000 2.185 270 K HA 0.764 5.084 4.320 -0.000 0.000 0.240 270 K C -0.061 176.464 176.600 -0.125 0.000 0.983 270 K CA -0.615 55.564 56.287 -0.181 0.000 0.873 270 K CB 1.486 33.827 32.500 -0.266 0.000 1.118 270 K HN 0.770 nan 8.250 nan 0.000 0.441 271 A N 1.671 124.467 122.820 -0.040 0.000 2.445 271 A HA 0.138 4.458 4.320 -0.000 0.000 0.242 271 A C -0.203 177.432 177.584 0.085 0.000 1.075 271 A CA -0.043 51.993 52.037 -0.001 0.000 0.777 271 A CB 0.113 19.118 19.000 0.008 0.000 1.013 271 A HN 0.647 nan 8.150 nan 0.000 0.493 272 R N 1.836 122.350 120.500 0.022 0.000 2.459 272 R HA 0.427 4.767 4.340 -0.000 0.000 0.281 272 R C -1.881 174.444 176.300 0.041 0.000 1.050 272 R CA -1.217 54.888 56.100 0.007 0.000 1.055 272 R CB 0.234 30.484 30.300 -0.083 0.000 1.045 272 R HN 0.710 nan 8.270 nan 0.000 0.495 273 P HA 0.213 nan 4.420 nan 0.000 0.293 273 P C -0.868 176.478 177.300 0.077 0.000 1.304 273 P CA -0.574 62.574 63.100 0.080 0.000 0.767 273 P CB 0.480 32.247 31.700 0.112 0.000 1.247 274 A N 0.380 123.245 122.820 0.075 0.000 2.366 274 A HA 0.214 4.533 4.320 -0.000 0.000 0.249 274 A C 0.570 178.204 177.584 0.084 0.000 1.084 274 A CA -0.360 51.718 52.037 0.069 0.000 0.794 274 A CB -0.203 18.834 19.000 0.061 0.000 1.034 274 A HN 0.450 nan 8.150 nan 0.000 0.491 275 R N 0.214 120.762 120.500 0.080 0.000 2.590 275 R HA 0.222 4.561 4.340 -0.000 0.000 0.274 275 R C 0.012 176.380 176.300 0.113 0.000 1.061 275 R CA -0.110 56.046 56.100 0.092 0.000 1.081 275 R CB 0.523 30.872 30.300 0.081 0.000 0.984 275 R HN 0.722 nan 8.270 nan 0.000 0.448 276 I N 1.971 122.625 120.570 0.140 0.000 2.575 276 I HA 0.001 4.171 4.170 -0.000 0.000 0.285 276 I C 0.663 176.901 176.117 0.201 0.000 1.085 276 I CA 0.195 61.595 61.300 0.167 0.000 1.403 276 I CB 0.995 39.119 38.000 0.206 0.000 1.409 276 I HN 0.724 nan 8.210 nan 0.000 0.557 277 T N 1.797 116.425 114.554 0.124 0.000 2.881 277 T HA 0.209 4.558 4.350 -0.000 0.000 0.278 277 T C 0.886 175.475 174.700 -0.185 0.000 0.982 277 T CA -0.485 61.649 62.100 0.056 0.000 0.989 277 T CB 1.477 70.355 68.868 0.017 0.000 1.058 277 T HN 0.776 nan 8.240 nan 0.000 0.529 278 E N 0.458 120.361 120.200 -0.494 0.000 2.085 278 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 278 E C 2.074 178.393 176.600 -0.468 0.000 0.994 278 E CA 1.510 57.228 56.400 -1.136 0.000 0.801 278 E CB -0.312 28.767 29.700 -1.035 0.000 0.743 278 E HN 0.670 nan 8.360 nan 0.000 0.453 279 S N 0.617 116.186 115.700 -0.218 0.000 2.368 279 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 279 S C 1.702 176.319 174.600 0.027 0.000 1.030 279 S CA 1.453 59.610 58.200 -0.072 0.000 0.999 279 S CB -0.238 62.934 63.200 -0.046 0.000 0.844 279 S HN 0.362 nan 8.310 nan 0.000 0.459 280 E N 0.205 120.426 120.200 0.035 0.000 2.106 280 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 280 E C 1.795 178.491 176.600 0.161 0.000 0.984 280 E CA 0.905 57.378 56.400 0.122 0.000 0.806 280 E CB -0.239 29.524 29.700 0.105 0.000 0.750 280 E HN 0.563 nan 8.360 nan 0.000 0.458 281 F N 1.794 121.715 119.950 -0.047 0.000 2.102 281 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 281 F C 1.923 177.735 175.800 0.019 0.000 1.105 281 F CA 1.355 59.347 58.000 -0.013 0.000 1.239 281 F CB -0.162 38.772 39.000 -0.109 0.000 0.991 281 F HN -0.110 nan 8.300 nan 0.000 0.474 282 L N -0.562 120.664 121.223 0.005 0.000 2.046 282 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 282 L C 2.568 179.405 176.870 -0.055 0.000 1.077 282 L CA 1.550 56.359 54.840 -0.052 0.000 0.747 282 L CB -1.060 41.022 42.059 0.039 0.000 0.896 282 L HN 0.517 nan 8.230 nan 0.000 0.432 283 W N 1.331 122.575 121.300 -0.092 0.000 2.354 283 W HA -0.230 4.430 4.660 0.000 0.000 0.315 283 W C 2.311 178.776 176.519 -0.090 0.000 1.206 283 W CA 1.706 59.006 57.345 -0.074 0.000 1.290 283 W CB -0.213 29.217 29.460 -0.050 0.000 1.152 283 W HN 0.263 nan 8.180 nan 0.000 0.489 284 Q N -1.036 118.698 119.800 -0.110 0.000 2.079 284 Q HA -0.283 4.057 4.340 -0.000 0.000 0.200 284 Q C 2.135 177.971 176.000 -0.273 0.000 0.974 284 Q CA 2.039 57.742 55.803 -0.166 0.000 0.840 284 Q CB -0.638 28.116 28.738 0.025 0.000 0.898 284 Q HN 0.398 nan 8.270 nan 0.000 0.430 285 H N 1.097 119.903 119.070 -0.441 0.000 2.321 285 H HA -0.030 4.526 4.556 -0.000 0.000 0.300 285 H C 1.461 176.572 175.328 -0.363 0.000 1.087 285 H CA 1.545 57.322 56.048 -0.452 0.000 1.319 285 H CB 0.077 29.415 29.762 -0.707 0.000 1.379 285 H HN 0.147 nan 8.280 nan 0.000 0.501 286 N N 0.316 118.770 118.700 -0.411 0.000 2.521 286 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 286 N C 1.044 176.251 175.510 -0.506 0.000 1.146 286 N CA 0.305 53.097 53.050 -0.431 0.000 0.893 286 N CB 0.155 38.461 38.487 -0.303 0.000 0.975 286 N HN 0.543 nan 8.380 nan 0.000 0.451 287 Q N 0.283 119.749 119.800 -0.556 0.000 2.389 287 Q HA -0.008 4.332 4.340 -0.000 0.000 0.204 287 Q C -0.123 175.667 176.000 -0.350 0.000 0.944 287 Q CA 0.513 56.020 55.803 -0.494 0.000 0.908 287 Q CB 0.134 28.595 28.738 -0.461 0.000 1.002 287 Q HN 0.225 nan 8.270 nan 0.000 0.493 288 D N 0.496 120.661 120.400 -0.391 0.000 2.443 288 D HA 0.137 4.777 4.640 -0.000 0.000 0.221 288 D C -1.928 174.096 176.300 -0.461 0.000 1.097 288 D CA -2.133 51.639 54.000 -0.378 0.000 0.865 288 D CB 1.620 42.200 40.800 -0.368 0.000 1.034 288 D HN -0.111 nan 8.370 nan 0.000 0.511 289 P HA -0.172 nan 4.420 nan 0.000 0.216 289 P C 1.644 178.519 177.300 -0.708 0.000 1.153 289 P CA 0.838 63.697 63.100 -0.402 0.000 0.858 289 P CB 0.131 31.712 31.700 -0.200 0.000 0.789 290 M N -0.199 118.647 119.600 -1.258 0.000 2.077 290 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 290 M C 1.939 177.648 176.300 -0.985 0.000 1.070 290 M CA 2.328 56.524 55.300 -1.841 0.000 1.125 290 M CB -1.286 30.273 32.600 -1.735 0.000 1.339 290 M HN -0.099 nan 8.290 nan 0.000 0.409 291 A N -0.140 122.281 122.820 -0.665 0.000 1.933 291 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 291 A C 2.232 179.551 177.584 -0.442 0.000 1.175 291 A CA 1.951 53.713 52.037 -0.458 0.000 0.628 291 A CB -1.151 17.626 19.000 -0.373 0.000 0.814 291 A HN 0.415 nan 8.150 nan 0.000 0.444 292 V N 0.611 120.222 119.914 -0.505 0.000 2.255 292 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 292 V C 2.259 178.241 176.094 -0.187 0.000 1.051 292 V CA 2.443 64.567 62.300 -0.292 0.000 1.018 292 V CB -0.853 30.803 31.823 -0.277 0.000 0.641 292 V HN 0.515 nan 8.190 nan 0.000 0.445 293 D N -0.166 120.086 120.400 -0.247 0.000 2.078 293 D HA -0.123 4.516 4.640 -0.000 0.000 0.193 293 D C 2.289 178.456 176.300 -0.221 0.000 0.990 293 D CA 1.065 54.974 54.000 -0.151 0.000 0.827 293 D CB -0.328 40.467 40.800 -0.008 0.000 0.975 293 D HN 0.239 nan 8.370 nan 0.000 0.451 294 K N 0.358 120.485 120.400 -0.455 0.000 2.097 294 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 294 K C 2.114 178.396 176.600 -0.530 0.000 1.049 294 K CA 0.245 56.114 56.287 -0.696 0.000 0.933 294 K CB -0.655 30.938 32.500 -1.512 0.000 0.717 294 K HN 0.163 nan 8.250 nan 0.000 0.442 295 L N 1.064 122.107 121.223 -0.299 0.000 1.994 295 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 295 L C 2.193 179.078 176.870 0.024 0.000 1.071 295 L CA 2.101 56.971 54.840 0.051 0.000 0.745 295 L CB -0.946 41.241 42.059 0.212 0.000 0.892 295 L HN 0.128 nan 8.230 nan 0.000 0.431 296 A N -0.813 122.027 122.820 0.034 0.000 1.902 296 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 296 A C 2.347 179.940 177.584 0.015 0.000 1.181 296 A CA 1.844 53.928 52.037 0.077 0.000 0.623 296 A CB -0.798 18.243 19.000 0.068 0.000 0.818 296 A HN 0.658 nan 8.150 nan 0.000 0.443 297 E N -0.539 119.630 120.200 -0.052 0.000 2.077 297 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 297 E C 2.084 178.613 176.600 -0.119 0.000 0.989 297 E CA 1.022 57.378 56.400 -0.072 0.000 0.800 297 E CB -0.439 29.206 29.700 -0.091 0.000 0.746 297 E HN 0.503 nan 8.360 nan 0.000 0.452 298 G N 1.285 109.985 108.800 -0.166 0.000 2.418 298 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 298 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 298 G C 1.592 176.281 174.900 -0.352 0.000 1.158 298 G CA 0.872 45.778 45.100 -0.324 0.000 0.771 298 G HN 0.256 nan 8.290 nan 0.000 0.545 299 I N -0.034 120.470 120.570 -0.110 0.000 2.252 299 I HA -0.124 4.045 4.170 -0.000 0.000 0.245 299 I C 3.049 179.194 176.117 0.047 0.000 1.102 299 I CA 0.784 62.093 61.300 0.014 0.000 1.385 299 I CB -0.191 37.827 38.000 0.031 0.000 1.064 299 I HN 0.087 nan 8.210 nan 0.000 0.414 300 R N 0.959 121.472 120.500 0.023 0.000 2.083 300 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 300 R C 2.310 178.630 176.300 0.032 0.000 1.137 300 R CA 1.432 57.556 56.100 0.040 0.000 0.951 300 R CB -0.302 30.013 30.300 0.024 0.000 0.851 300 R HN 0.365 nan 8.270 nan 0.000 0.434 301 K N -0.293 120.088 120.400 -0.033 0.000 2.057 301 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 301 K C 1.941 178.607 176.600 0.111 0.000 1.049 301 K CA 1.211 57.489 56.287 -0.015 0.000 0.931 301 K CB -0.145 32.289 32.500 -0.110 0.000 0.714 301 K HN 0.043 nan 8.250 nan 0.000 0.440 302 F N 1.048 121.026 119.950 0.046 0.000 2.234 302 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 302 F C 2.443 178.265 175.800 0.036 0.000 1.087 302 F CA 0.638 58.663 58.000 0.043 0.000 1.340 302 F CB -0.993 38.029 39.000 0.036 0.000 1.031 302 F HN 0.017 nan 8.300 nan 0.000 0.500 303 A N 0.219 123.174 122.820 0.226 0.000 1.898 303 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 303 A C 2.341 179.991 177.584 0.111 0.000 1.181 303 A CA 1.298 53.419 52.037 0.140 0.000 0.620 303 A CB -0.979 18.089 19.000 0.114 0.000 0.819 303 A HN 0.324 nan 8.150 nan 0.000 0.442 304 I N -0.032 120.601 120.570 0.105 0.000 2.226 304 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 304 I C 1.706 177.875 176.117 0.087 0.000 1.100 304 I CA 1.542 62.891 61.300 0.082 0.000 1.374 304 I CB -0.430 37.611 38.000 0.068 0.000 1.057 304 I HN 0.240 nan 8.210 nan 0.000 0.413 305 D N 0.093 120.564 120.400 0.117 0.000 2.178 305 D HA -0.202 4.438 4.640 -0.000 0.000 0.202 305 D C 2.056 178.405 176.300 0.083 0.000 0.974 305 D CA 0.922 54.987 54.000 0.108 0.000 0.841 305 D CB -0.171 40.719 40.800 0.151 0.000 0.953 305 D HN 0.262 nan 8.370 nan 0.000 0.478 306 Q N 1.090 120.940 119.800 0.084 0.000 2.050 306 Q HA -0.145 4.194 4.340 -0.000 0.000 0.202 306 Q C 1.766 177.796 176.000 0.049 0.000 0.980 306 Q CA 1.525 57.361 55.803 0.055 0.000 0.840 306 Q CB -0.078 28.692 28.738 0.054 0.000 0.898 306 Q HN 0.286 nan 8.270 nan 0.000 0.424 307 E N -0.149 120.083 120.200 0.054 0.000 2.077 307 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 307 E C 1.959 178.585 176.600 0.042 0.000 0.989 307 E CA 1.274 57.702 56.400 0.046 0.000 0.800 307 E CB -0.022 29.706 29.700 0.047 0.000 0.746 307 E HN 0.295 nan 8.360 nan 0.000 0.452 308 K N 0.565 120.992 120.400 0.046 0.000 2.097 308 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 308 K C 2.242 178.865 176.600 0.039 0.000 1.049 308 K CA 0.731 57.043 56.287 0.042 0.000 0.933 308 K CB -0.122 32.406 32.500 0.046 0.000 0.717 308 K HN 0.160 nan 8.250 nan 0.000 0.442 309 L N 1.384 122.631 121.223 0.040 0.000 2.056 309 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 309 L C 2.047 178.936 176.870 0.032 0.000 1.078 309 L CA 1.514 56.375 54.840 0.036 0.000 0.749 309 L CB -0.102 41.977 42.059 0.033 0.000 0.901 309 L HN 0.235 nan 8.230 nan 0.000 0.433 310 E N -0.464 119.755 120.200 0.032 0.000 2.110 310 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 310 E C 2.073 178.689 176.600 0.028 0.000 0.988 310 E CA 0.725 57.143 56.400 0.029 0.000 0.804 310 E CB 0.030 29.748 29.700 0.029 0.000 0.745 310 E HN 0.253 nan 8.360 nan 0.000 0.458 311 K N 1.047 121.464 120.400 0.029 0.000 1.991 311 K HA -0.144 4.175 4.320 -0.000 0.000 0.212 311 K C 2.113 178.728 176.600 0.026 0.000 1.049 311 K CA 1.220 57.523 56.287 0.026 0.000 0.932 311 K CB -0.449 32.068 32.500 0.027 0.000 0.717 311 K HN 0.160 nan 8.250 nan 0.000 0.441 312 M N 0.461 120.077 119.600 0.028 0.000 2.082 312 M HA -0.216 4.264 4.480 -0.000 0.000 0.258 312 M C 1.770 178.086 176.300 0.027 0.000 1.069 312 M CA 1.577 56.894 55.300 0.028 0.000 1.102 312 M CB -0.034 32.585 32.600 0.031 0.000 1.336 312 M HN 0.011 nan 8.290 nan 0.000 0.404 313 I N 0.152 120.739 120.570 0.028 0.000 2.315 313 I HA -0.137 4.032 4.170 -0.000 0.000 0.248 313 I C 2.623 178.755 176.117 0.026 0.000 1.117 313 I CA 1.508 62.826 61.300 0.029 0.000 1.404 313 I CB -2.255 35.764 38.000 0.031 0.000 1.071 313 I HN 0.431 nan 8.210 nan 0.000 0.419 314 G N 0.886 109.700 108.800 0.024 0.000 2.422 314 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 314 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 314 G C 1.156 176.067 174.900 0.019 0.000 1.146 314 G CA 0.598 45.711 45.100 0.021 0.000 0.769 314 G HN 0.339 nan 8.290 nan 0.000 0.547 315 D N 0.137 120.549 120.400 0.019 0.000 2.378 315 D HA 0.035 4.674 4.640 -0.000 0.000 0.227 315 D C 2.055 178.366 176.300 0.017 0.000 1.012 315 D CA 0.303 54.313 54.000 0.017 0.000 0.905 315 D CB 0.230 41.040 40.800 0.018 0.000 0.895 315 D HN 0.340 nan 8.370 nan 0.000 0.532 316 L N -0.135 121.100 121.223 0.020 0.000 2.640 316 L HA 0.210 4.550 4.340 -0.000 0.000 0.230 316 L C 0.930 177.811 176.870 0.018 0.000 1.123 316 L CA -0.005 54.847 54.840 0.020 0.000 0.900 316 L CB 0.374 42.447 42.059 0.024 0.000 1.146 316 L HN -0.130 nan 8.230 nan 0.000 0.484 317 L N 0.000 121.233 121.223 0.016 0.000 2.949 317 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 317 L CA 0.000 54.848 54.840 0.013 0.000 0.813 317 L CB 0.000 42.066 42.059 0.012 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502