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 3e8c_1_F DATA FIRST_RESID 7 DATA SEQUENCE KKGXEQESVK EFLAKAKEDF LKKWENPAQN TAHLDQFERI KTLGTGSFGR DATA SEQUENCE VMLVKHMETG NHYAMKILDK QKVVKLKQIE HTLNEKRILQ AVNFPFLVKL DATA SEQUENCE EFSFKDNSNL YMVMEYVPGG EMFSHLRRIG RFSEPHARFY AAQIVLTFEY DATA SEQUENCE LHSLDLIYRD LKPENLLIDQ QGYIQVTDFG FAKRVKGRTW XLCGTPEYLA DATA SEQUENCE PEIILSKGYN KAVDWWALGV LIYEMAAGYP PFFADQPIQI YEKIVSGKVR DATA SEQUENCE FPSHFSSDLK DLLRNLLQVD LTKRFGNLKN GVNDIKNHKW FATTDWIAIY DATA SEQUENCE QRKVEAPFIP KFKGPGDTSN FDDYEEEEIR VXINEKCGKE FSEF 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.612 176.600 0.019 0.000 0.988 7 K CA 0.000 56.300 56.287 0.021 0.000 0.838 7 K CB 0.000 32.515 32.500 0.025 0.000 1.064 8 K N 0.772 121.183 120.400 0.017 0.000 2.443 8 K HA 0.535 4.855 4.320 -0.000 0.000 0.252 8 K C -0.320 176.287 176.600 0.011 0.000 0.933 8 K CA -0.695 55.600 56.287 0.014 0.000 0.792 8 K CB 2.047 34.557 32.500 0.017 0.000 1.185 8 K HN 0.356 nan 8.250 nan 0.000 0.425 12 Q N 1.351 121.146 119.800 -0.008 0.000 2.170 12 Q HA -0.092 4.247 4.340 -0.000 0.000 0.203 12 Q C 1.678 177.676 176.000 -0.003 0.000 0.976 12 Q CA 1.495 57.289 55.803 -0.015 0.000 0.858 12 Q CB -0.312 28.414 28.738 -0.019 0.000 0.907 12 Q HN 0.229 nan 8.270 nan 0.000 0.433 13 E N 1.360 121.562 120.200 0.004 0.000 2.204 13 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 13 E C 1.861 178.474 176.600 0.021 0.000 0.989 13 E CA 1.605 58.011 56.400 0.011 0.000 0.824 13 E CB 0.208 29.914 29.700 0.011 0.000 0.756 13 E HN 0.543 nan 8.360 nan 0.000 0.477 14 S N -1.035 114.678 115.700 0.022 0.000 2.475 14 S HA 0.014 4.484 4.470 -0.000 0.000 0.224 14 S C 2.081 176.716 174.600 0.058 0.000 1.042 14 S CA 0.412 58.635 58.200 0.039 0.000 0.935 14 S CB 0.003 63.221 63.200 0.030 0.000 0.801 14 S HN 0.067 nan 8.310 nan 0.000 0.509 15 V N 2.133 122.063 119.914 0.027 0.000 2.626 15 V HA -0.058 4.062 4.120 -0.000 0.000 0.252 15 V C 2.674 178.826 176.094 0.097 0.000 1.067 15 V CA 1.925 64.243 62.300 0.030 0.000 1.081 15 V CB -0.687 31.114 31.823 -0.036 0.000 0.686 15 V HN 0.492 nan 8.190 nan 0.000 0.468 16 K N 0.028 120.464 120.400 0.060 0.000 2.062 16 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 16 K C 2.157 178.797 176.600 0.066 0.000 1.051 16 K CA 1.374 57.693 56.287 0.052 0.000 0.941 16 K CB -0.043 32.470 32.500 0.022 0.000 0.719 16 K HN 0.535 nan 8.250 nan 0.000 0.440 17 E N -0.296 119.948 120.200 0.073 0.000 2.110 17 E HA -0.210 4.139 4.350 -0.000 0.000 0.193 17 E C 1.723 178.381 176.600 0.096 0.000 0.988 17 E CA 1.142 57.583 56.400 0.069 0.000 0.804 17 E CB -0.154 29.586 29.700 0.066 0.000 0.745 17 E HN 0.285 nan 8.360 nan 0.000 0.458 18 F N 1.335 121.287 119.950 0.004 0.000 2.102 18 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 18 F C 1.853 177.678 175.800 0.041 0.000 1.105 18 F CA 1.337 59.347 58.000 0.016 0.000 1.239 18 F CB -0.091 38.897 39.000 -0.021 0.000 0.991 18 F HN -0.091 nan 8.300 nan 0.000 0.474 19 L N -0.141 121.127 121.223 0.076 0.000 2.201 19 L HA -0.137 4.202 4.340 -0.000 0.000 0.212 19 L C 2.742 179.548 176.870 -0.107 0.000 1.105 19 L CA 0.898 55.716 54.840 -0.037 0.000 0.775 19 L CB -1.084 41.009 42.059 0.057 0.000 0.913 19 L HN 0.284 nan 8.230 nan 0.000 0.440 20 A N -0.334 122.450 122.820 -0.061 0.000 1.898 20 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 20 A C 2.344 179.888 177.584 -0.068 0.000 1.181 20 A CA 1.238 53.245 52.037 -0.051 0.000 0.620 20 A CB -0.233 18.756 19.000 -0.019 0.000 0.819 20 A HN 0.127 nan 8.150 nan 0.000 0.442 21 K N -0.073 120.270 120.400 -0.096 0.000 2.097 21 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 21 K C 2.223 178.750 176.600 -0.121 0.000 1.050 21 K CA 1.248 57.477 56.287 -0.096 0.000 0.938 21 K CB -0.630 31.809 32.500 -0.101 0.000 0.718 21 K HN 0.444 nan 8.250 nan 0.000 0.442 22 A N 1.298 123.981 122.820 -0.228 0.000 1.933 22 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 22 A C 2.178 179.736 177.584 -0.043 0.000 1.175 22 A CA 1.737 53.684 52.037 -0.151 0.000 0.628 22 A CB -0.292 18.573 19.000 -0.225 0.000 0.814 22 A HN 0.275 nan 8.150 nan 0.000 0.444 23 K N -0.513 119.838 120.400 -0.081 0.000 2.062 23 K HA -0.122 4.197 4.320 -0.000 0.000 0.205 23 K C 1.974 178.619 176.600 0.076 0.000 1.051 23 K CA 1.201 57.476 56.287 -0.021 0.000 0.941 23 K CB -0.105 32.355 32.500 -0.066 0.000 0.719 23 K HN 0.427 nan 8.250 nan 0.000 0.440 24 E N 0.981 121.201 120.200 0.033 0.000 2.058 24 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 24 E C 1.738 178.377 176.600 0.065 0.000 0.997 24 E CA 1.452 57.877 56.400 0.042 0.000 0.801 24 E CB -0.204 29.506 29.700 0.017 0.000 0.746 24 E HN 0.362 nan 8.360 nan 0.000 0.450 25 D N -0.213 120.230 120.400 0.071 0.000 2.117 25 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 25 D C 1.826 178.208 176.300 0.136 0.000 0.982 25 D CA 0.522 54.575 54.000 0.088 0.000 0.828 25 D CB -0.272 40.580 40.800 0.086 0.000 0.967 25 D HN 0.085 nan 8.370 nan 0.000 0.464 26 F N 0.406 120.377 119.950 0.034 0.000 2.102 26 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 26 F C 1.911 177.771 175.800 0.100 0.000 1.105 26 F CA 0.911 58.944 58.000 0.055 0.000 1.239 26 F CB -0.283 38.697 39.000 -0.034 0.000 0.991 26 F HN -0.059 nan 8.300 nan 0.000 0.474 27 L N 0.795 122.055 121.223 0.061 0.000 2.131 27 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 27 L C 2.335 179.213 176.870 0.012 0.000 1.092 27 L CA 1.467 56.317 54.840 0.017 0.000 0.759 27 L CB -1.065 41.052 42.059 0.097 0.000 0.903 27 L HN 0.041 nan 8.230 nan 0.000 0.435 28 K N 0.017 120.424 120.400 0.011 0.000 2.026 28 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 28 K C 2.043 178.630 176.600 -0.021 0.000 1.048 28 K CA 1.400 57.690 56.287 0.005 0.000 0.929 28 K CB -0.255 32.253 32.500 0.014 0.000 0.713 28 K HN 0.358 nan 8.250 nan 0.000 0.439 29 K N -0.288 120.087 120.400 -0.042 0.000 2.155 29 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 29 K C 1.935 178.480 176.600 -0.092 0.000 1.052 29 K CA 0.659 56.912 56.287 -0.057 0.000 0.948 29 K CB -0.087 32.395 32.500 -0.030 0.000 0.728 29 K HN 0.305 nan 8.250 nan 0.000 0.448 30 W N 2.377 123.425 121.300 -0.419 0.000 2.388 30 W HA -0.176 4.484 4.660 -0.000 0.000 0.294 30 W C 1.634 178.026 176.519 -0.212 0.000 1.212 30 W CA 1.284 58.369 57.345 -0.434 0.000 1.271 30 W CB 0.249 29.268 29.460 -0.735 0.000 1.126 30 W HN 0.110 nan 8.180 nan 0.000 0.535 31 E N 0.553 120.720 120.200 -0.055 0.000 2.047 31 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 31 E C 0.108 176.636 176.600 -0.120 0.000 0.987 31 E CA 1.012 57.364 56.400 -0.080 0.000 0.799 31 E CB -0.428 29.268 29.700 -0.006 0.000 0.752 31 E HN 0.123 nan 8.360 nan 0.000 0.449 32 N N 1.791 120.434 118.700 -0.095 0.000 2.976 32 N HA 0.228 4.968 4.740 -0.000 0.000 0.255 32 N C -2.447 173.006 175.510 -0.095 0.000 1.312 32 N CA -1.049 51.951 53.050 -0.084 0.000 0.897 32 N CB 1.514 39.972 38.487 -0.048 0.000 1.184 32 N HN 0.140 nan 8.380 nan 0.000 0.497 33 P HA 0.252 nan 4.420 nan 0.000 0.276 33 P C -0.644 176.601 177.300 -0.092 0.000 1.252 33 P CA -0.466 62.555 63.100 -0.132 0.000 0.802 33 P CB 1.146 32.726 31.700 -0.199 0.000 1.035 34 A N 1.637 124.409 122.820 -0.081 0.000 2.310 34 A HA 0.472 4.791 4.320 -0.000 0.000 0.299 34 A C -0.127 177.421 177.584 -0.060 0.000 1.147 34 A CA -0.321 51.686 52.037 -0.050 0.000 0.818 34 A CB 0.332 19.311 19.000 -0.034 0.000 1.096 34 A HN 0.576 nan 8.150 nan 0.000 0.495 35 Q N 0.519 120.311 119.800 -0.014 0.000 2.421 35 Q HA 0.334 4.674 4.340 -0.000 0.000 0.280 35 Q C -0.948 175.107 176.000 0.091 0.000 1.085 35 Q CA -1.132 54.676 55.803 0.009 0.000 0.807 35 Q CB 1.641 30.386 28.738 0.011 0.000 1.405 35 Q HN 0.812 nan 8.270 nan 0.000 0.419 36 N N 0.951 119.750 118.700 0.164 0.000 2.696 36 N HA -0.189 4.551 4.740 -0.000 0.000 0.271 36 N C 0.286 175.921 175.510 0.208 0.000 0.997 36 N CA 1.278 54.473 53.050 0.242 0.000 0.801 36 N CB -0.592 38.016 38.487 0.202 0.000 0.913 36 N HN 0.720 nan 8.380 nan 0.000 0.557 37 T N -3.699 111.018 114.554 0.271 0.000 3.148 37 T HA 0.530 4.880 4.350 -0.000 0.000 0.253 37 T C 0.658 175.560 174.700 0.337 0.000 1.134 37 T CA 0.469 62.744 62.100 0.291 0.000 1.051 37 T CB 0.367 69.424 68.868 0.314 0.000 0.959 37 T HN 0.519 nan 8.240 nan 0.000 0.525 38 A N 0.027 122.985 122.820 0.230 0.000 2.493 38 A HA 0.671 4.991 4.320 -0.000 0.000 0.300 38 A C -1.577 175.662 177.584 -0.574 0.000 1.152 38 A CA -0.951 51.033 52.037 -0.088 0.000 0.643 38 A CB 0.979 19.937 19.000 -0.070 0.000 1.316 38 A HN 0.426 nan 8.150 nan 0.000 0.469 39 H N -0.408 118.140 119.070 -0.869 0.000 2.895 39 H HA 0.465 5.021 4.556 -0.000 0.000 0.373 39 H C -0.007 174.831 175.328 -0.818 0.000 1.174 39 H CA -0.408 55.026 56.048 -1.023 0.000 1.144 39 H CB 1.976 31.455 29.762 -0.471 0.000 1.793 39 H HN 0.599 nan 8.280 nan 0.000 0.551 40 L N 2.147 122.740 121.223 -1.051 0.000 2.083 40 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 40 L C 1.185 178.015 176.870 -0.067 0.000 1.083 40 L CA 1.893 56.513 54.840 -0.367 0.000 0.752 40 L CB -0.424 41.359 42.059 -0.459 0.000 0.899 40 L HN 0.606 nan 8.230 nan 0.000 0.433 41 D N -0.877 119.539 120.400 0.027 0.000 2.378 41 D HA -0.142 4.498 4.640 -0.000 0.000 0.222 41 D C 1.901 178.130 176.300 -0.118 0.000 0.980 41 D CA 0.670 54.689 54.000 0.032 0.000 0.907 41 D CB -0.049 40.805 40.800 0.089 0.000 0.899 41 D HN 0.557 nan 8.370 nan 0.000 0.527 42 Q N -0.870 118.771 119.800 -0.265 0.000 2.451 42 Q HA 0.091 4.431 4.340 -0.000 0.000 0.206 42 Q C -0.289 175.189 176.000 -0.870 0.000 0.947 42 Q CA 0.336 55.747 55.803 -0.654 0.000 0.937 42 Q CB 0.330 28.505 28.738 -0.938 0.000 1.025 42 Q HN 0.214 nan 8.270 nan 0.000 0.511 43 F N 0.300 120.138 119.950 -0.187 0.000 2.520 43 F HA 0.323 4.849 4.527 -0.000 0.000 0.322 43 F C 0.084 175.839 175.800 -0.074 0.000 1.103 43 F CA -1.076 56.861 58.000 -0.105 0.000 0.926 43 F CB 1.549 40.536 39.000 -0.021 0.000 1.154 43 F HN -0.231 nan 8.300 nan 0.000 0.453 44 E N 2.867 123.133 120.200 0.110 0.000 2.130 44 E HA 0.276 4.626 4.350 -0.000 0.000 0.284 44 E C -0.474 176.172 176.600 0.077 0.000 1.018 44 E CA -0.651 55.781 56.400 0.054 0.000 0.817 44 E CB 0.797 30.500 29.700 0.006 0.000 1.078 44 E HN 0.470 nan 8.360 nan 0.000 0.396 45 R N 4.013 124.549 120.500 0.060 0.000 2.347 45 R HA 0.205 4.545 4.340 -0.000 0.000 0.304 45 R C 0.750 177.068 176.300 0.031 0.000 1.072 45 R CA 0.148 56.275 56.100 0.045 0.000 0.980 45 R CB 0.718 31.041 30.300 0.038 0.000 0.986 45 R HN 0.611 nan 8.270 nan 0.000 0.448 46 I N 1.200 121.783 120.570 0.023 0.000 3.136 46 I HA 0.106 4.276 4.170 -0.000 0.000 0.262 46 I C 0.467 176.589 176.117 0.009 0.000 1.132 46 I CA 0.359 61.671 61.300 0.020 0.000 1.450 46 I CB 0.388 38.407 38.000 0.030 0.000 1.315 46 I HN 0.413 nan 8.210 nan 0.000 0.460 47 K N 0.086 120.480 120.400 -0.010 0.000 2.598 47 K HA 0.244 4.564 4.320 -0.000 0.000 0.271 47 K C -1.218 175.368 176.600 -0.025 0.000 0.947 47 K CA -0.437 55.848 56.287 -0.004 0.000 0.854 47 K CB 1.973 34.472 32.500 -0.001 0.000 1.401 47 K HN -0.200 nan 8.250 nan 0.000 0.415 48 T N 4.048 118.609 114.554 0.010 0.000 2.814 48 T HA 0.211 4.561 4.350 -0.000 0.000 0.297 48 T C 1.187 175.892 174.700 0.008 0.000 0.956 48 T CA -0.083 62.007 62.100 -0.017 0.000 1.123 48 T CB 0.372 69.244 68.868 0.008 0.000 0.902 48 T HN 0.431 nan 8.240 nan 0.000 0.528 49 L N 2.400 123.554 121.223 -0.116 0.000 2.408 49 L HA 0.387 4.726 4.340 -0.000 0.000 0.215 49 L C 1.355 178.162 176.870 -0.104 0.000 1.081 49 L CA 0.007 54.763 54.840 -0.139 0.000 0.840 49 L CB 0.125 41.951 42.059 -0.388 0.000 1.002 49 L HN 0.739 nan 8.230 nan 0.000 0.468 50 G N -1.576 106.991 108.800 -0.389 0.000 2.601 50 G HA2 0.459 4.419 3.960 -0.000 0.000 0.291 50 G HA3 0.459 4.419 3.960 -0.000 0.000 0.291 50 G C -1.692 172.803 174.900 -0.676 0.000 1.456 50 G CA -0.213 44.509 45.100 -0.631 0.000 0.804 50 G HN -0.299 nan 8.290 nan 0.000 0.499 51 T N -1.401 112.764 114.554 -0.649 0.000 2.906 51 T HA 0.862 5.212 4.350 -0.000 0.000 0.295 51 T C 0.106 174.650 174.700 -0.260 0.000 1.075 51 T CA 0.381 62.240 62.100 -0.401 0.000 1.005 51 T CB 1.737 70.409 68.868 -0.328 0.000 1.136 51 T HN 1.591 nan 8.240 nan 0.000 0.498 52 G N 0.355 109.010 108.800 -0.240 0.000 2.687 52 G HA2 0.468 4.427 3.960 -0.000 0.000 0.291 52 G HA3 0.468 4.427 3.960 -0.000 0.000 0.291 52 G C 0.639 175.419 174.900 -0.199 0.000 1.420 52 G CA -0.285 44.660 45.100 -0.258 0.000 0.796 52 G HN 0.616 nan 8.290 nan 0.000 0.485 53 S N -0.633 114.981 115.700 -0.143 0.000 2.402 53 S HA -0.046 4.424 4.470 -0.000 0.000 0.229 53 S C 1.126 175.795 174.600 0.116 0.000 1.021 53 S CA 1.747 59.974 58.200 0.045 0.000 0.974 53 S CB -0.327 62.997 63.200 0.207 0.000 0.800 53 S HN 0.742 nan 8.310 nan 0.000 0.484 54 F N -0.437 119.500 119.950 -0.022 0.000 2.814 54 F HA 0.773 5.300 4.527 -0.000 0.000 0.326 54 F C 0.553 176.302 175.800 -0.084 0.000 1.159 54 F CA -0.648 57.328 58.000 -0.041 0.000 1.234 54 F CB 0.088 39.076 39.000 -0.021 0.000 1.016 54 F HN 0.157 nan 8.300 nan 0.000 0.510 55 G N 1.068 109.717 108.800 -0.252 0.000 2.404 55 G HA2 0.460 4.420 3.960 -0.000 0.000 0.253 55 G HA3 0.460 4.420 3.960 -0.000 0.000 0.253 55 G C -1.779 172.970 174.900 -0.251 0.000 1.253 55 G CA -0.628 44.332 45.100 -0.235 0.000 0.917 55 G HN 0.554 nan 8.290 nan 0.000 0.480 56 R N -1.647 118.714 120.500 -0.232 0.000 2.716 56 R HA 0.730 5.070 4.340 -0.000 0.000 0.271 56 R C -1.842 174.342 176.300 -0.193 0.000 1.028 56 R CA -0.868 55.099 56.100 -0.221 0.000 0.883 56 R CB 1.539 31.732 30.300 -0.177 0.000 1.250 56 R HN 0.679 nan 8.270 nan 0.000 0.465 57 V N 2.404 122.200 119.914 -0.197 0.000 2.435 57 V HA 0.526 4.645 4.120 -0.000 0.000 0.290 57 V C 0.009 176.018 176.094 -0.141 0.000 1.030 57 V CA -0.621 61.591 62.300 -0.146 0.000 0.881 57 V CB 1.554 33.304 31.823 -0.123 0.000 0.983 57 V HN 0.647 nan 8.190 nan 0.000 0.445 58 M N 4.318 123.855 119.600 -0.104 0.000 2.530 58 M HA 0.503 4.983 4.480 -0.000 0.000 0.307 58 M C -1.102 175.127 176.300 -0.117 0.000 1.161 58 M CA -0.924 54.318 55.300 -0.098 0.000 0.903 58 M CB 2.394 34.962 32.600 -0.053 0.000 1.711 58 M HN 0.504 nan 8.290 nan 0.000 0.451 59 L N 3.998 125.122 121.223 -0.166 0.000 2.367 59 L HA 0.578 4.918 4.340 -0.000 0.000 0.275 59 L C -0.729 176.098 176.870 -0.073 0.000 1.129 59 L CA -0.043 54.659 54.840 -0.229 0.000 0.839 59 L CB 0.790 42.640 42.059 -0.349 0.000 1.133 59 L HN 0.538 nan 8.230 nan 0.000 0.453 60 V N 2.027 121.939 119.914 -0.003 0.000 3.130 60 V HA 0.664 4.783 4.120 -0.000 0.000 0.310 60 V C -0.915 175.259 176.094 0.132 0.000 1.158 60 V CA -1.067 61.289 62.300 0.095 0.000 1.029 60 V CB 1.862 33.758 31.823 0.122 0.000 1.057 60 V HN 0.829 nan 8.190 nan 0.000 0.436 61 K N 1.232 121.701 120.400 0.115 0.000 2.502 61 K HA 0.430 4.749 4.320 -0.000 0.000 0.254 61 K C -1.064 175.628 176.600 0.152 0.000 0.947 61 K CA -0.715 55.553 56.287 -0.031 0.000 0.834 61 K CB 1.024 33.391 32.500 -0.221 0.000 1.112 61 K HN 1.082 nan 8.250 nan 0.000 0.427 62 H N 4.803 123.983 119.070 0.182 0.000 3.082 62 H HA 0.017 4.573 4.556 -0.000 0.000 0.275 62 H C 1.119 176.394 175.328 -0.088 0.000 1.032 62 H CA 0.622 56.703 56.048 0.056 0.000 1.477 62 H CB 0.574 30.509 29.762 0.288 0.000 1.520 62 H HN 0.655 nan 8.280 nan 0.000 0.521 63 M N 3.221 122.568 119.600 -0.423 0.000 2.123 63 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 63 M C 2.144 178.332 176.300 -0.187 0.000 1.069 63 M CA 1.314 56.461 55.300 -0.256 0.000 1.133 63 M CB -0.047 32.392 32.600 -0.269 0.000 1.356 63 M HN 0.743 nan 8.290 nan 0.000 0.415 64 E N -1.069 118.976 120.200 -0.258 0.000 2.110 64 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 64 E C 1.769 178.391 176.600 0.036 0.000 0.988 64 E CA 1.937 58.280 56.400 -0.094 0.000 0.804 64 E CB -0.812 28.834 29.700 -0.089 0.000 0.745 64 E HN 0.361 nan 8.360 nan 0.000 0.458 65 T N -1.332 113.326 114.554 0.174 0.000 3.040 65 T HA 0.276 4.626 4.350 -0.000 0.000 0.252 65 T C 1.309 176.068 174.700 0.097 0.000 1.064 65 T CA 1.438 63.640 62.100 0.169 0.000 1.110 65 T CB -0.124 68.886 68.868 0.235 0.000 0.921 65 T HN 0.489 nan 8.240 nan 0.000 0.480 66 G N 1.555 110.397 108.800 0.070 0.000 2.176 66 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.253 66 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.253 66 G C -0.052 174.806 174.900 -0.070 0.000 0.979 66 G CA 0.033 45.125 45.100 -0.012 0.000 0.641 66 G HN 0.549 nan 8.290 nan 0.000 0.530 67 N N 1.621 120.317 118.700 -0.006 0.000 2.483 67 N HA 0.292 5.032 4.740 -0.000 0.000 0.264 67 N C 0.205 175.533 175.510 -0.302 0.000 1.197 67 N CA 0.216 53.183 53.050 -0.137 0.000 0.927 67 N CB 0.193 38.562 38.487 -0.196 0.000 1.065 67 N HN 0.401 nan 8.380 nan 0.000 0.461 68 H N 1.865 120.806 119.070 -0.215 0.000 2.582 68 H HA 0.241 4.797 4.556 -0.000 0.000 0.345 68 H C -0.471 174.661 175.328 -0.326 0.000 1.104 68 H CA 0.432 56.389 56.048 -0.152 0.000 1.390 68 H CB 0.652 30.386 29.762 -0.047 0.000 1.461 68 H HN 0.467 nan 8.280 nan 0.000 0.551 69 Y N -0.707 119.732 120.300 0.233 0.000 2.615 69 Y HA 0.439 4.988 4.550 -0.000 0.000 0.341 69 Y C -0.087 175.863 175.900 0.084 0.000 1.089 69 Y CA -1.016 57.212 58.100 0.213 0.000 1.049 69 Y CB 1.393 39.992 38.460 0.232 0.000 1.296 69 Y HN 0.691 nan 8.280 nan 0.000 0.470 70 A N 2.299 125.306 122.820 0.312 0.000 2.310 70 A HA 0.748 5.068 4.320 -0.000 0.000 0.299 70 A C -0.795 176.837 177.584 0.080 0.000 1.147 70 A CA -0.586 51.536 52.037 0.143 0.000 0.818 70 A CB 0.584 19.706 19.000 0.203 0.000 1.096 70 A HN 0.779 nan 8.150 nan 0.000 0.495 71 M N 2.839 122.437 119.600 -0.003 0.000 2.106 71 M HA 0.362 4.841 4.480 -0.000 0.000 0.288 71 M C -0.773 175.497 176.300 -0.049 0.000 0.941 71 M CA -0.354 54.916 55.300 -0.049 0.000 0.934 71 M CB 1.096 33.638 32.600 -0.096 0.000 1.551 71 M HN 0.702 nan 8.290 nan 0.000 0.437 72 K N 5.734 126.103 120.400 -0.052 0.000 2.276 72 K HA 0.501 4.821 4.320 -0.000 0.000 0.285 72 K C -1.410 175.111 176.600 -0.132 0.000 1.062 72 K CA -0.242 55.995 56.287 -0.084 0.000 0.918 72 K CB 0.630 33.097 32.500 -0.055 0.000 1.055 72 K HN 0.740 nan 8.250 nan 0.000 0.477 73 I N 6.045 126.509 120.570 -0.177 0.000 2.355 73 I HA 0.222 4.391 4.170 -0.000 0.000 0.288 73 I C -0.826 175.101 176.117 -0.316 0.000 0.999 73 I CA -0.987 60.134 61.300 -0.298 0.000 1.163 73 I CB 1.257 39.146 38.000 -0.185 0.000 1.316 73 I HN 0.310 nan 8.210 nan 0.000 0.454 74 L N 5.306 126.287 121.223 -0.403 0.000 2.305 74 L HA 0.366 4.706 4.340 -0.000 0.000 0.284 74 L C -0.046 176.634 176.870 -0.316 0.000 1.013 74 L CA -0.272 54.410 54.840 -0.262 0.000 0.819 74 L CB 1.336 43.279 42.059 -0.193 0.000 1.227 74 L HN 0.578 nan 8.230 nan 0.000 0.417 75 D N 3.297 123.598 120.400 -0.166 0.000 2.338 75 D HA 0.035 4.675 4.640 -0.000 0.000 0.255 75 D C 1.035 177.229 176.300 -0.176 0.000 1.237 75 D CA 0.043 53.947 54.000 -0.158 0.000 0.883 75 D CB 1.248 42.011 40.800 -0.063 0.000 1.087 75 D HN 0.465 nan 8.370 nan 0.000 0.485 76 K N 2.587 122.799 120.400 -0.314 0.000 2.063 76 K HA -0.200 4.119 4.320 -0.000 0.000 0.208 76 K C 1.918 178.489 176.600 -0.048 0.000 1.048 76 K CA 1.253 57.287 56.287 -0.422 0.000 0.928 76 K CB 0.153 32.346 32.500 -0.513 0.000 0.713 76 K HN 0.563 nan 8.250 nan 0.000 0.442 77 Q N 0.586 120.375 119.800 -0.019 0.000 2.124 77 Q HA -0.157 4.182 4.340 -0.000 0.000 0.202 77 Q C 1.875 177.897 176.000 0.038 0.000 0.977 77 Q CA 1.396 57.219 55.803 0.034 0.000 0.850 77 Q CB -0.011 28.737 28.738 0.016 0.000 0.901 77 Q HN 0.270 nan 8.270 nan 0.000 0.429 78 K N -0.090 120.329 120.400 0.032 0.000 2.228 78 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 78 K C 2.044 178.656 176.600 0.021 0.000 1.051 78 K CA 0.700 57.025 56.287 0.063 0.000 0.960 78 K CB 0.170 32.743 32.500 0.122 0.000 0.743 78 K HN 0.001 nan 8.250 nan 0.000 0.458 79 V N 1.011 120.917 119.914 -0.013 0.000 2.358 79 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 79 V C 2.215 178.280 176.094 -0.048 0.000 1.047 79 V CA 1.435 63.641 62.300 -0.157 0.000 1.035 79 V CB -0.244 31.576 31.823 -0.005 0.000 0.658 79 V HN 0.061 nan 8.190 nan 0.000 0.452 80 V N -0.469 119.496 119.914 0.084 0.000 2.307 80 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 80 V C 2.422 178.506 176.094 -0.016 0.000 1.045 80 V CA 2.123 64.442 62.300 0.031 0.000 1.024 80 V CB -0.647 31.215 31.823 0.066 0.000 0.651 80 V HN 0.485 nan 8.190 nan 0.000 0.449 81 K N -0.219 120.180 120.400 -0.001 0.000 2.020 81 K HA -0.141 4.179 4.320 -0.000 0.000 0.212 81 K C 1.774 178.365 176.600 -0.014 0.000 1.050 81 K CA 1.603 57.889 56.287 -0.001 0.000 0.929 81 K CB -0.246 32.265 32.500 0.018 0.000 0.714 81 K HN 0.366 nan 8.250 nan 0.000 0.443 82 L N 0.848 122.049 121.223 -0.037 0.000 2.612 82 L HA 0.059 4.399 4.340 -0.000 0.000 0.230 82 L C -0.157 176.672 176.870 -0.070 0.000 1.140 82 L CA 0.155 54.972 54.840 -0.039 0.000 0.896 82 L CB -0.116 41.921 42.059 -0.036 0.000 1.065 82 L HN 0.191 nan 8.230 nan 0.000 0.447 83 K N 0.393 120.743 120.400 -0.083 0.000 3.162 83 K HA -0.198 4.122 4.320 -0.000 0.000 0.268 83 K C 0.110 176.642 176.600 -0.112 0.000 1.062 83 K CA 0.184 56.417 56.287 -0.089 0.000 0.769 83 K CB -1.173 31.291 32.500 -0.060 0.000 1.274 83 K HN 0.345 nan 8.250 nan 0.000 0.478 84 Q N -0.521 119.184 119.800 -0.158 0.000 2.172 84 Q HA 0.248 4.588 4.340 -0.000 0.000 0.217 84 Q C 1.600 177.568 176.000 -0.053 0.000 0.832 84 Q CA -0.025 55.705 55.803 -0.121 0.000 1.010 84 Q CB 0.273 28.766 28.738 -0.408 0.000 1.133 84 Q HN 0.489 nan 8.270 nan 0.000 0.489 85 I N 0.608 121.129 120.570 -0.081 0.000 2.099 85 I HA -0.320 3.850 4.170 -0.000 0.000 0.239 85 I C 2.373 178.480 176.117 -0.016 0.000 1.066 85 I CA 1.610 62.869 61.300 -0.068 0.000 1.324 85 I CB -0.041 37.792 38.000 -0.279 0.000 1.037 85 I HN 0.180 nan 8.210 nan 0.000 0.401 86 E N 0.685 120.831 120.200 -0.090 0.000 2.085 86 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 86 E C 2.035 178.696 176.600 0.101 0.000 0.994 86 E CA 1.799 58.177 56.400 -0.038 0.000 0.801 86 E CB -0.265 29.365 29.700 -0.117 0.000 0.743 86 E HN 0.552 nan 8.360 nan 0.000 0.453 87 H N -1.257 117.893 119.070 0.133 0.000 2.352 87 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 87 H C 1.971 177.436 175.328 0.228 0.000 1.097 87 H CA 1.541 57.712 56.048 0.205 0.000 1.311 87 H CB -0.003 29.915 29.762 0.259 0.000 1.377 87 H HN 0.168 nan 8.280 nan 0.000 0.504 88 T N 0.942 115.696 114.554 0.334 0.000 2.746 88 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 88 T C 2.124 177.053 174.700 0.383 0.000 1.039 88 T CA 0.980 63.281 62.100 0.336 0.000 1.142 88 T CB -0.201 68.849 68.868 0.303 0.000 0.866 88 T HN 0.210 nan 8.240 nan 0.000 0.444 89 L N 0.896 122.318 121.223 0.332 0.000 2.056 89 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 89 L C 2.626 179.640 176.870 0.239 0.000 1.078 89 L CA 0.860 55.876 54.840 0.294 0.000 0.749 89 L CB -0.640 41.533 42.059 0.191 0.000 0.901 89 L HN 0.179 nan 8.230 nan 0.000 0.433 90 N N 0.294 119.156 118.700 0.271 0.000 2.036 90 N HA -0.260 4.479 4.740 -0.000 0.000 0.195 90 N C 1.736 177.460 175.510 0.356 0.000 1.037 90 N CA 1.585 54.831 53.050 0.327 0.000 0.855 90 N CB -0.275 38.426 38.487 0.357 0.000 1.033 90 N HN 0.385 nan 8.380 nan 0.000 0.423 91 E N 0.824 121.233 120.200 0.349 0.000 2.049 91 E HA -0.221 4.128 4.350 -0.000 0.000 0.198 91 E C 1.902 178.669 176.600 0.277 0.000 1.007 91 E CA 1.288 57.901 56.400 0.354 0.000 0.809 91 E CB 0.065 29.959 29.700 0.323 0.000 0.749 91 E HN 0.111 nan 8.360 nan 0.000 0.450 92 K N 0.734 121.267 120.400 0.222 0.000 2.025 92 K HA -0.162 4.157 4.320 -0.000 0.000 0.207 92 K C 2.342 178.960 176.600 0.031 0.000 1.049 92 K CA 1.259 57.585 56.287 0.064 0.000 0.933 92 K CB -0.244 32.176 32.500 -0.134 0.000 0.714 92 K HN 0.063 nan 8.250 nan 0.000 0.438 93 R N 0.446 120.982 120.500 0.061 0.000 2.096 93 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 93 R C 2.415 178.890 176.300 0.292 0.000 1.127 93 R CA 1.174 57.280 56.100 0.010 0.000 0.968 93 R CB -0.148 30.046 30.300 -0.177 0.000 0.861 93 R HN 0.182 nan 8.270 nan 0.000 0.440 94 I N 0.511 121.378 120.570 0.496 0.000 2.202 94 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 94 I C 2.216 178.563 176.117 0.383 0.000 1.091 94 I CA 1.035 62.714 61.300 0.632 0.000 1.368 94 I CB -0.197 38.174 38.000 0.617 0.000 1.058 94 I HN 0.210 nan 8.210 nan 0.000 0.410 95 L N 0.614 121.945 121.223 0.180 0.000 2.042 95 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 95 L C 2.674 179.558 176.870 0.023 0.000 1.076 95 L CA 1.648 56.467 54.840 -0.036 0.000 0.749 95 L CB -0.530 41.465 42.059 -0.106 0.000 0.893 95 L HN 0.412 nan 8.230 nan 0.000 0.432 96 Q N -0.521 119.308 119.800 0.048 0.000 2.369 96 Q HA -0.058 4.282 4.340 -0.000 0.000 0.206 96 Q C 1.691 177.733 176.000 0.070 0.000 0.963 96 Q CA 1.446 57.261 55.803 0.020 0.000 0.894 96 Q CB -0.255 28.464 28.738 -0.032 0.000 0.965 96 Q HN 0.348 nan 8.270 nan 0.000 0.475 97 A N 0.632 123.554 122.820 0.170 0.000 2.115 97 A HA 0.335 4.655 4.320 -0.000 0.000 0.211 97 A C 0.852 178.677 177.584 0.401 0.000 1.169 97 A CA 0.288 52.439 52.037 0.190 0.000 0.787 97 A CB 0.036 19.071 19.000 0.060 0.000 0.858 97 A HN 0.335 nan 8.150 nan 0.000 0.474 98 V N -1.012 119.157 119.914 0.426 0.000 2.785 98 V HA 0.496 4.616 4.120 -0.000 0.000 0.300 98 V C -0.296 175.977 176.094 0.298 0.000 1.062 98 V CA -0.813 61.772 62.300 0.473 0.000 1.029 98 V CB 1.354 33.444 31.823 0.446 0.000 1.024 98 V HN 0.394 nan 8.190 nan 0.000 0.477 99 N N 1.861 120.751 118.700 0.316 0.000 2.599 99 N HA 0.425 5.165 4.740 -0.000 0.000 0.283 99 N C -2.330 173.176 175.510 -0.005 0.000 1.160 99 N CA -0.239 52.891 53.050 0.134 0.000 0.869 99 N CB 1.830 40.405 38.487 0.147 0.000 1.448 99 N HN 0.753 nan 8.380 nan 0.000 0.535 100 F N 4.097 123.867 119.950 -0.300 0.000 2.650 100 F HA 0.462 4.989 4.527 -0.000 0.000 0.310 100 F C -1.961 173.637 175.800 -0.337 0.000 1.112 100 F CA -1.521 56.225 58.000 -0.423 0.000 0.986 100 F CB 1.921 40.473 39.000 -0.747 0.000 1.285 100 F HN 0.259 nan 8.300 nan 0.000 0.440 101 P HA -0.137 nan 4.420 nan 0.000 0.217 101 P C 0.515 177.458 177.300 -0.596 0.000 1.148 101 P CA 1.634 64.150 63.100 -0.974 0.000 0.828 101 P CB -0.008 30.711 31.700 -1.634 0.000 0.783 102 F N -1.619 118.271 119.950 -0.101 0.000 2.668 102 F HA 0.284 4.811 4.527 -0.000 0.000 0.297 102 F C 0.710 176.595 175.800 0.141 0.000 1.124 102 F CA -0.625 57.416 58.000 0.068 0.000 1.353 102 F CB -0.785 38.295 39.000 0.134 0.000 0.992 102 F HN -0.205 nan 8.300 nan 0.000 0.524 103 L N 0.898 122.259 121.223 0.229 0.000 2.346 103 L HA 0.545 4.885 4.340 -0.000 0.000 0.276 103 L C -0.039 176.903 176.870 0.121 0.000 1.006 103 L CA -1.527 53.442 54.840 0.215 0.000 0.817 103 L CB 1.990 44.176 42.059 0.211 0.000 1.272 103 L HN -0.138 nan 8.230 nan 0.000 0.421 104 V N 0.004 119.996 119.914 0.129 0.000 2.655 104 V HA 0.194 4.313 4.120 -0.000 0.000 0.300 104 V C 0.105 176.208 176.094 0.015 0.000 1.044 104 V CA -0.502 61.852 62.300 0.090 0.000 1.095 104 V CB 0.128 32.028 31.823 0.127 0.000 0.952 104 V HN 0.697 nan 8.190 nan 0.000 0.485 105 K N 3.538 123.954 120.400 0.027 0.000 2.201 105 K HA 0.521 4.841 4.320 -0.000 0.000 0.278 105 K C -0.645 175.943 176.600 -0.019 0.000 1.027 105 K CA -0.827 55.453 56.287 -0.011 0.000 0.909 105 K CB 1.655 34.154 32.500 -0.002 0.000 1.062 105 K HN 0.726 nan 8.250 nan 0.000 0.465 106 L N 3.929 125.115 121.223 -0.061 0.000 2.361 106 L HA 0.043 4.383 4.340 -0.000 0.000 0.278 106 L C 0.881 177.663 176.870 -0.147 0.000 1.113 106 L CA 0.751 55.547 54.840 -0.074 0.000 0.849 106 L CB 0.504 42.521 42.059 -0.071 0.000 1.155 106 L HN 0.665 nan 8.230 nan 0.000 0.452 107 E N 4.490 124.554 120.200 -0.226 0.000 2.132 107 E HA 0.156 4.505 4.350 -0.000 0.000 0.193 107 E C -0.467 175.607 176.600 -0.877 0.000 0.951 107 E CA 0.882 56.938 56.400 -0.572 0.000 0.843 107 E CB 0.229 29.515 29.700 -0.691 0.000 0.807 107 E HN 0.500 nan 8.360 nan 0.000 0.467 108 F N -0.023 119.897 119.950 -0.051 0.000 2.626 108 F HA 0.380 4.907 4.527 -0.000 0.000 0.311 108 F C -0.244 175.594 175.800 0.064 0.000 1.088 108 F CA -1.078 56.964 58.000 0.070 0.000 0.949 108 F CB 1.981 41.120 39.000 0.231 0.000 1.322 108 F HN -0.270 nan 8.300 nan 0.000 0.461 109 S N 1.183 117.084 115.700 0.335 0.000 2.536 109 S HA 0.924 5.394 4.470 -0.000 0.000 0.271 109 S C -1.308 173.524 174.600 0.386 0.000 1.134 109 S CA -0.757 57.549 58.200 0.176 0.000 0.897 109 S CB 2.158 65.316 63.200 -0.069 0.000 1.094 109 S HN 0.898 nan 8.310 nan 0.000 0.473 110 F N -1.137 119.022 119.950 0.349 0.000 2.858 110 F HA 0.836 5.362 4.527 -0.000 0.000 0.319 110 F C -1.560 174.533 175.800 0.488 0.000 1.166 110 F CA -1.174 57.035 58.000 0.348 0.000 0.899 110 F CB 1.029 40.153 39.000 0.207 0.000 1.332 110 F HN 0.867 nan 8.300 nan 0.000 0.461 111 K N -0.177 120.570 120.400 0.579 0.000 2.509 111 K HA 0.762 5.082 4.320 -0.000 0.000 0.266 111 K C -2.180 174.639 176.600 0.366 0.000 0.987 111 K CA -0.726 55.780 56.287 0.366 0.000 0.868 111 K CB 2.966 35.562 32.500 0.161 0.000 1.421 111 K HN 0.802 nan 8.250 nan 0.000 0.444 112 D N -0.145 120.421 120.400 0.276 0.000 2.846 112 D HA 0.232 4.871 4.640 -0.000 0.000 0.273 112 D C 0.256 176.616 176.300 0.099 0.000 1.145 112 D CA -0.566 53.552 54.000 0.197 0.000 1.091 112 D CB -0.045 40.885 40.800 0.217 0.000 1.364 112 D HN 0.438 nan 8.370 nan 0.000 0.613 113 N N -0.626 118.123 118.700 0.082 0.000 2.104 113 N HA -0.095 4.645 4.740 -0.000 0.000 0.190 113 N C 1.398 176.914 175.510 0.009 0.000 1.024 113 N CA 1.497 54.575 53.050 0.048 0.000 0.853 113 N CB -0.256 38.261 38.487 0.049 0.000 1.008 113 N HN 0.332 nan 8.380 nan 0.000 0.424 114 S N -0.395 115.303 115.700 -0.003 0.000 2.502 114 S HA 0.213 4.682 4.470 -0.000 0.000 0.228 114 S C 0.286 174.788 174.600 -0.163 0.000 1.061 114 S CA -0.144 58.023 58.200 -0.055 0.000 0.935 114 S CB 0.439 63.624 63.200 -0.025 0.000 0.809 114 S HN 0.291 nan 8.310 nan 0.000 0.510 115 N N 0.568 119.140 118.700 -0.213 0.000 2.312 115 N HA 0.492 5.231 4.740 -0.000 0.000 0.296 115 N C -1.377 173.739 175.510 -0.657 0.000 1.193 115 N CA -0.443 52.309 53.050 -0.496 0.000 0.773 115 N CB 1.497 39.562 38.487 -0.705 0.000 1.435 115 N HN 0.072 nan 8.380 nan 0.000 0.484 116 L N 1.054 121.763 121.223 -0.856 0.000 2.334 116 L HA 0.517 4.856 4.340 -0.000 0.000 0.275 116 L C -1.032 175.276 176.870 -0.937 0.000 1.036 116 L CA -0.716 53.587 54.840 -0.894 0.000 0.807 116 L CB 0.574 41.909 42.059 -1.207 0.000 1.231 116 L HN 0.421 nan 8.230 nan 0.000 0.438 117 Y N 1.959 122.013 120.300 -0.411 0.000 2.406 117 Y HA 0.588 5.138 4.550 -0.000 0.000 0.340 117 Y C -0.253 175.440 175.900 -0.344 0.000 0.975 117 Y CA -0.646 57.133 58.100 -0.535 0.000 1.056 117 Y CB 2.072 39.811 38.460 -1.202 0.000 1.210 117 Y HN 0.395 nan 8.280 nan 0.000 0.448 118 M N 4.150 123.707 119.600 -0.072 0.000 2.142 118 M HA 0.518 4.997 4.480 -0.000 0.000 0.299 118 M C -1.463 174.809 176.300 -0.048 0.000 0.960 118 M CA -0.828 54.467 55.300 -0.009 0.000 0.920 118 M CB 1.814 34.457 32.600 0.072 0.000 1.541 118 M HN 0.321 nan 8.290 nan 0.000 0.429 119 V N 5.450 125.343 119.914 -0.035 0.000 2.394 119 V HA 0.631 4.751 4.120 -0.000 0.000 0.282 119 V C 0.049 176.140 176.094 -0.005 0.000 1.031 119 V CA -0.504 61.768 62.300 -0.046 0.000 0.881 119 V CB 1.414 33.180 31.823 -0.094 0.000 0.982 119 V HN 0.957 nan 8.190 nan 0.000 0.451 120 M N 1.805 121.442 119.600 0.063 0.000 2.716 120 M HA 0.690 5.170 4.480 -0.000 0.000 0.278 120 M C -0.698 175.776 176.300 0.291 0.000 1.281 120 M CA -0.887 54.480 55.300 0.112 0.000 0.814 120 M CB 2.135 34.793 32.600 0.096 0.000 1.719 120 M HN 0.429 nan 8.290 nan 0.000 0.457 121 E N 1.448 121.807 120.200 0.264 0.000 2.529 121 E HA -0.017 4.332 4.350 -0.000 0.000 0.259 121 E C -1.643 175.158 176.600 0.335 0.000 0.966 121 E CA 0.407 56.996 56.400 0.314 0.000 0.937 121 E CB 0.390 30.207 29.700 0.194 0.000 0.923 121 E HN 0.446 nan 8.360 nan 0.000 0.468 122 Y N 3.278 123.703 120.300 0.209 0.000 2.313 122 Y HA 0.246 4.796 4.550 -0.000 0.000 0.332 122 Y C -0.643 175.365 175.900 0.181 0.000 1.071 122 Y CA -0.834 57.365 58.100 0.166 0.000 1.169 122 Y CB 0.798 39.340 38.460 0.136 0.000 1.192 122 Y HN 0.162 nan 8.280 nan 0.000 0.487 123 V N 9.997 129.714 119.914 -0.329 0.000 2.266 123 V HA 0.226 4.346 4.120 -0.000 0.000 0.271 123 V C -1.734 174.123 176.094 -0.396 0.000 1.032 123 V CA -1.296 60.865 62.300 -0.232 0.000 0.806 123 V CB 1.056 32.902 31.823 0.039 0.000 1.052 123 V HN 0.751 nan 8.190 nan 0.000 0.449 124 P HA -0.080 nan 4.420 nan 0.000 0.220 124 P C 1.647 179.005 177.300 0.096 0.000 1.148 124 P CA 1.217 64.182 63.100 -0.226 0.000 0.803 124 P CB 0.366 32.049 31.700 -0.029 0.000 0.782 125 G N -0.247 108.595 108.800 0.070 0.000 2.501 125 G HA2 0.100 4.059 3.960 -0.000 0.000 0.220 125 G HA3 0.100 4.059 3.960 -0.000 0.000 0.220 125 G C 0.937 175.921 174.900 0.140 0.000 1.114 125 G CA 0.685 45.859 45.100 0.123 0.000 0.757 125 G HN 0.666 nan 8.290 nan 0.000 0.559 126 G N -0.506 108.264 108.800 -0.049 0.000 2.693 126 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.226 126 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.226 126 G C -0.381 174.487 174.900 -0.053 0.000 1.354 126 G CA -0.212 44.624 45.100 -0.441 0.000 0.873 126 G HN 0.519 nan 8.290 nan 0.000 0.562 127 E N -0.196 119.946 120.200 -0.096 0.000 2.331 127 E HA 0.353 4.703 4.350 -0.000 0.000 0.272 127 E C 1.651 178.380 176.600 0.214 0.000 1.036 127 E CA -0.208 56.253 56.400 0.101 0.000 0.864 127 E CB 1.170 30.947 29.700 0.129 0.000 1.035 127 E HN 0.543 nan 8.360 nan 0.000 0.408 128 M N 3.472 123.205 119.600 0.223 0.000 2.144 128 M HA -0.209 4.270 4.480 -0.000 0.000 0.260 128 M C 1.737 178.193 176.300 0.260 0.000 1.067 128 M CA 1.624 57.072 55.300 0.247 0.000 1.095 128 M CB -0.132 32.519 32.600 0.085 0.000 1.365 128 M HN 0.732 nan 8.290 nan 0.000 0.406 129 F N 1.207 121.205 119.950 0.080 0.000 2.063 129 F HA -0.370 4.157 4.527 -0.000 0.000 0.298 129 F C 2.602 178.395 175.800 -0.011 0.000 1.105 129 F CA 2.717 60.739 58.000 0.037 0.000 1.215 129 F CB -0.738 38.279 39.000 0.029 0.000 0.972 129 F HN 0.405 nan 8.300 nan 0.000 0.483 130 S N -0.704 115.031 115.700 0.058 0.000 2.368 130 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 130 S C 1.999 176.446 174.600 -0.254 0.000 1.030 130 S CA 1.432 59.544 58.200 -0.147 0.000 0.999 130 S CB -1.152 61.948 63.200 -0.168 0.000 0.844 130 S HN 0.596 nan 8.310 nan 0.000 0.459 131 H N 0.889 119.949 119.070 -0.017 0.000 2.357 131 H HA 0.094 4.650 4.556 -0.000 0.000 0.301 131 H C 2.241 177.512 175.328 -0.095 0.000 1.082 131 H CA 1.441 57.474 56.048 -0.025 0.000 1.342 131 H CB -0.538 29.233 29.762 0.014 0.000 1.389 131 H HN 0.352 nan 8.280 nan 0.000 0.511 132 L N 1.319 122.516 121.223 -0.044 0.000 2.027 132 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 132 L C 2.386 178.995 176.870 -0.435 0.000 1.074 132 L CA 1.412 55.967 54.840 -0.476 0.000 0.745 132 L CB -0.326 41.418 42.059 -0.525 0.000 0.898 132 L HN -0.054 nan 8.230 nan 0.000 0.433 133 R N -0.332 119.901 120.500 -0.446 0.000 2.096 133 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 133 R C 2.384 178.538 176.300 -0.244 0.000 1.127 133 R CA 1.504 57.362 56.100 -0.404 0.000 0.968 133 R CB -0.754 29.222 30.300 -0.539 0.000 0.861 133 R HN 0.469 nan 8.270 nan 0.000 0.440 134 R N 0.522 120.906 120.500 -0.192 0.000 2.057 134 R HA 0.027 4.367 4.340 -0.000 0.000 0.229 134 R C 2.311 178.555 176.300 -0.094 0.000 1.136 134 R CA 1.094 57.129 56.100 -0.109 0.000 0.952 134 R CB -0.193 30.070 30.300 -0.061 0.000 0.848 134 R HN 0.092 nan 8.270 nan 0.000 0.430 135 I N -0.190 120.319 120.570 -0.103 0.000 2.493 135 I HA -0.065 4.105 4.170 -0.000 0.000 0.254 135 I C 1.744 177.779 176.117 -0.136 0.000 1.160 135 I CA 1.220 62.467 61.300 -0.089 0.000 1.445 135 I CB 0.013 37.980 38.000 -0.054 0.000 1.086 135 I HN 0.688 nan 8.210 nan 0.000 0.433 136 G N 1.294 109.970 108.800 -0.206 0.000 3.211 136 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.206 136 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.206 136 G C 0.490 175.227 174.900 -0.272 0.000 1.418 136 G CA 0.082 45.067 45.100 -0.192 0.000 0.958 136 G HN 0.470 nan 8.290 nan 0.000 0.567 137 R N -0.656 119.664 120.500 -0.300 0.000 2.734 137 R HA 0.705 5.045 4.340 -0.000 0.000 0.271 137 R C -1.423 174.674 176.300 -0.339 0.000 1.021 137 R CA -0.954 54.910 56.100 -0.393 0.000 0.893 137 R CB 0.669 30.844 30.300 -0.208 0.000 1.244 137 R HN 0.295 nan 8.270 nan 0.000 0.464 138 F N 0.970 120.819 119.950 -0.168 0.000 2.397 138 F HA 0.388 4.915 4.527 -0.000 0.000 0.331 138 F C 1.009 176.734 175.800 -0.125 0.000 1.090 138 F CA -0.851 57.003 58.000 -0.244 0.000 1.065 138 F CB 1.688 40.446 39.000 -0.404 0.000 1.184 138 F HN 0.707 nan 8.300 nan 0.000 0.499 139 S N 0.539 116.317 115.700 0.131 0.000 2.589 139 S HA 0.089 4.558 4.470 -0.000 0.000 0.265 139 S C 0.913 175.554 174.600 0.068 0.000 1.342 139 S CA -0.527 57.709 58.200 0.059 0.000 1.005 139 S CB 0.645 63.865 63.200 0.034 0.000 0.909 139 S HN 0.711 nan 8.310 nan 0.000 0.555 140 E N 1.307 121.521 120.200 0.025 0.000 2.077 140 E HA -0.089 4.260 4.350 -0.000 0.000 0.193 140 E C -0.769 175.774 176.600 -0.096 0.000 0.989 140 E CA 1.265 57.695 56.400 0.051 0.000 0.800 140 E CB -1.326 28.423 29.700 0.082 0.000 0.746 140 E HN 0.594 nan 8.360 nan 0.000 0.452 141 P HA -0.178 nan 4.420 nan 0.000 0.216 141 P C 1.052 178.239 177.300 -0.188 0.000 1.150 141 P CA 1.336 64.292 63.100 -0.240 0.000 0.837 141 P CB -0.056 31.518 31.700 -0.210 0.000 0.786 142 H N -0.638 118.287 119.070 -0.241 0.000 2.326 142 H HA -0.036 4.520 4.556 -0.000 0.000 0.301 142 H C 1.933 177.062 175.328 -0.332 0.000 1.081 142 H CA 1.227 57.061 56.048 -0.356 0.000 1.334 142 H CB -0.183 29.399 29.762 -0.301 0.000 1.385 142 H HN -0.018 nan 8.280 nan 0.000 0.504 143 A N 1.031 123.912 122.820 0.101 0.000 1.933 143 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 143 A C 2.347 180.067 177.584 0.227 0.000 1.175 143 A CA 1.579 53.761 52.037 0.241 0.000 0.628 143 A CB -0.627 18.565 19.000 0.320 0.000 0.814 143 A HN 0.482 nan 8.150 nan 0.000 0.444 144 R N -1.722 118.770 120.500 -0.013 0.000 2.092 144 R HA -0.141 4.199 4.340 -0.000 0.000 0.231 144 R C 1.933 178.181 176.300 -0.086 0.000 1.119 144 R CA 1.645 57.572 56.100 -0.288 0.000 0.970 144 R CB -0.427 29.304 30.300 -0.948 0.000 0.864 144 R HN 0.497 nan 8.270 nan 0.000 0.440 145 F N 0.517 120.286 119.950 -0.301 0.000 2.095 145 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 145 F C 1.409 177.074 175.800 -0.224 0.000 1.104 145 F CA 1.553 59.336 58.000 -0.362 0.000 1.232 145 F CB -0.365 38.292 39.000 -0.572 0.000 0.987 145 F HN 0.006 nan 8.300 nan 0.000 0.475 146 Y N 0.273 120.518 120.300 -0.091 0.000 2.220 146 Y HA 0.049 4.598 4.550 -0.000 0.000 0.291 146 Y C 2.638 178.494 175.900 -0.073 0.000 1.129 146 Y CA 0.532 58.536 58.100 -0.160 0.000 1.161 146 Y CB -1.664 36.809 38.460 0.021 0.000 0.997 146 Y HN 0.146 nan 8.280 nan 0.000 0.522 147 A N 0.369 123.357 122.820 0.279 0.000 1.908 147 A HA -0.179 4.140 4.320 -0.000 0.000 0.218 147 A C 2.514 180.296 177.584 0.331 0.000 1.181 147 A CA 2.188 54.457 52.037 0.387 0.000 0.627 147 A CB -1.245 18.155 19.000 0.667 0.000 0.818 147 A HN 0.388 nan 8.150 nan 0.000 0.445 148 A N -0.857 122.110 122.820 0.244 0.000 1.972 148 A HA -0.214 4.105 4.320 -0.000 0.000 0.219 148 A C 2.100 179.765 177.584 0.136 0.000 1.169 148 A CA 1.689 53.804 52.037 0.130 0.000 0.635 148 A CB -0.512 18.313 19.000 -0.290 0.000 0.810 148 A HN 0.694 nan 8.150 nan 0.000 0.446 149 Q N -0.756 118.957 119.800 -0.145 0.000 2.123 149 Q HA -0.063 4.277 4.340 -0.000 0.000 0.199 149 Q C 1.875 177.851 176.000 -0.041 0.000 0.966 149 Q CA 1.021 56.628 55.803 -0.327 0.000 0.845 149 Q CB -0.184 28.035 28.738 -0.865 0.000 0.907 149 Q HN 0.584 nan 8.270 nan 0.000 0.439 150 I N 0.153 120.680 120.570 -0.071 0.000 2.252 150 I HA -0.181 3.988 4.170 -0.000 0.000 0.245 150 I C 2.273 178.252 176.117 -0.230 0.000 1.102 150 I CA 0.989 62.143 61.300 -0.243 0.000 1.385 150 I CB -1.063 36.770 38.000 -0.278 0.000 1.064 150 I HN 0.042 nan 8.210 nan 0.000 0.414 151 V N 1.105 121.078 119.914 0.097 0.000 2.343 151 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 151 V C 2.607 178.847 176.094 0.243 0.000 1.051 151 V CA 1.479 63.946 62.300 0.279 0.000 1.036 151 V CB -0.561 31.395 31.823 0.222 0.000 0.654 151 V HN 0.322 nan 8.190 nan 0.000 0.451 152 L N -0.503 120.893 121.223 0.289 0.000 2.093 152 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 152 L C 2.603 179.628 176.870 0.258 0.000 1.085 152 L CA 1.742 56.802 54.840 0.366 0.000 0.755 152 L CB -0.910 41.550 42.059 0.667 0.000 0.904 152 L HN 0.352 nan 8.230 nan 0.000 0.435 153 T N -0.377 114.330 114.554 0.255 0.000 2.737 153 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 153 T C 1.674 176.372 174.700 -0.004 0.000 1.038 153 T CA 1.112 63.235 62.100 0.037 0.000 1.144 153 T CB -0.178 68.782 68.868 0.153 0.000 0.866 153 T HN 0.061 nan 8.240 nan 0.000 0.434 154 F N 1.639 121.468 119.950 -0.203 0.000 2.186 154 F HA 0.059 4.585 4.527 -0.000 0.000 0.299 154 F C 2.447 177.938 175.800 -0.515 0.000 1.090 154 F CA 0.260 57.909 58.000 -0.585 0.000 1.307 154 F CB -0.971 37.376 39.000 -1.089 0.000 1.019 154 F HN 0.291 nan 8.300 nan 0.000 0.489 155 E N -0.653 119.585 120.200 0.064 0.000 2.085 155 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 155 E C 2.276 178.884 176.600 0.013 0.000 0.994 155 E CA 1.433 57.892 56.400 0.098 0.000 0.801 155 E CB -0.452 29.314 29.700 0.111 0.000 0.743 155 E HN 0.471 nan 8.360 nan 0.000 0.453 156 Y N 0.895 121.061 120.300 -0.224 0.000 2.133 156 Y HA -0.160 4.390 4.550 -0.000 0.000 0.287 156 Y C 1.976 177.743 175.900 -0.221 0.000 1.134 156 Y CA 1.631 59.542 58.100 -0.314 0.000 1.133 156 Y CB -0.267 37.668 38.460 -0.876 0.000 0.987 156 Y HN 0.001 nan 8.280 nan 0.000 0.502 157 L N -0.490 120.666 121.223 -0.111 0.000 2.017 157 L HA -0.278 4.062 4.340 -0.000 0.000 0.208 157 L C 2.498 179.299 176.870 -0.116 0.000 1.073 157 L CA 1.860 56.631 54.840 -0.114 0.000 0.745 157 L CB -0.816 41.305 42.059 0.103 0.000 0.894 157 L HN 0.405 nan 8.230 nan 0.000 0.432 158 H N -1.044 117.912 119.070 -0.190 0.000 2.423 158 H HA -0.128 4.428 4.556 -0.000 0.000 0.297 158 H C 2.534 177.751 175.328 -0.184 0.000 1.075 158 H CA 1.146 57.093 56.048 -0.167 0.000 1.342 158 H CB 0.148 29.870 29.762 -0.067 0.000 1.395 158 H HN 0.428 nan 8.280 nan 0.000 0.530 159 S N 0.885 116.533 115.700 -0.085 0.000 2.442 159 S HA -0.094 4.375 4.470 -0.000 0.000 0.236 159 S C 1.605 176.036 174.600 -0.281 0.000 1.007 159 S CA 0.767 58.872 58.200 -0.158 0.000 0.965 159 S CB -0.186 62.919 63.200 -0.158 0.000 0.773 159 S HN 0.131 nan 8.310 nan 0.000 0.504 160 L N 1.938 122.892 121.223 -0.448 0.000 2.629 160 L HA 0.325 4.664 4.340 -0.000 0.000 0.230 160 L C 0.122 176.697 176.870 -0.491 0.000 1.151 160 L CA 0.244 54.706 54.840 -0.630 0.000 0.924 160 L CB -0.899 40.468 42.059 -1.154 0.000 1.137 160 L HN 0.189 nan 8.230 nan 0.000 0.457 161 D N -0.308 119.908 120.400 -0.306 0.000 2.870 161 D HA -0.211 4.428 4.640 -0.000 0.000 0.228 161 D C -0.035 176.127 176.300 -0.229 0.000 1.147 161 D CA 0.640 54.500 54.000 -0.233 0.000 0.757 161 D CB -1.226 39.460 40.800 -0.190 0.000 1.091 161 D HN 0.266 nan 8.370 nan 0.000 0.429 162 L N 0.705 121.791 121.223 -0.229 0.000 2.309 162 L HA 0.525 4.864 4.340 -0.000 0.000 0.282 162 L C 0.853 177.664 176.870 -0.098 0.000 1.036 162 L CA -0.731 54.028 54.840 -0.135 0.000 0.806 162 L CB 1.460 43.458 42.059 -0.103 0.000 1.220 162 L HN -0.108 nan 8.230 nan 0.000 0.429 163 I N 1.650 122.170 120.570 -0.084 0.000 2.377 163 I HA 0.140 4.310 4.170 -0.000 0.000 0.293 163 I C 0.100 176.209 176.117 -0.012 0.000 0.987 163 I CA -0.587 60.648 61.300 -0.108 0.000 1.185 163 I CB 1.662 39.594 38.000 -0.112 0.000 1.341 163 I HN 0.596 nan 8.210 nan 0.000 0.455 164 Y N 5.972 126.151 120.300 -0.202 0.000 2.201 164 Y HA 0.051 4.601 4.550 -0.000 0.000 0.292 164 Y C 1.368 177.215 175.900 -0.088 0.000 1.119 164 Y CA 0.915 58.896 58.100 -0.199 0.000 1.127 164 Y CB 0.211 38.569 38.460 -0.170 0.000 1.019 164 Y HN 0.549 nan 8.280 nan 0.000 0.514 165 R N 0.146 120.538 120.500 -0.180 0.000 3.878 165 R HA -0.231 4.109 4.340 -0.000 0.000 0.330 165 R C -0.744 175.454 176.300 -0.170 0.000 1.186 165 R CA 1.027 57.043 56.100 -0.139 0.000 0.885 165 R CB -2.241 28.027 30.300 -0.054 0.000 1.377 165 R HN 0.386 nan 8.270 nan 0.000 0.523 166 D N 0.082 120.207 120.400 -0.458 0.000 3.118 166 D HA 0.152 4.792 4.640 -0.000 0.000 0.352 166 D C -0.982 175.264 176.300 -0.090 0.000 1.498 166 D CA -0.442 53.386 54.000 -0.286 0.000 0.759 166 D CB 0.409 40.990 40.800 -0.366 0.000 1.251 166 D HN 0.073 nan 8.370 nan 0.000 0.504 167 L N 2.200 123.537 121.223 0.191 0.000 2.410 167 L HA 0.357 4.696 4.340 -0.000 0.000 0.273 167 L C -0.147 176.613 176.870 -0.183 0.000 1.144 167 L CA 0.852 55.879 54.840 0.311 0.000 0.863 167 L CB -0.116 42.246 42.059 0.504 0.000 1.140 167 L HN 0.199 nan 8.230 nan 0.000 0.463 168 K N 2.657 122.938 120.400 -0.198 0.000 2.660 168 K HA 0.357 4.677 4.320 -0.000 0.000 0.285 168 K C -2.831 173.740 176.600 -0.049 0.000 0.997 168 K CA -1.373 54.629 56.287 -0.474 0.000 0.861 168 K CB 0.445 32.574 32.500 -0.618 0.000 1.469 168 K HN 0.023 nan 8.250 nan 0.000 0.395 169 P HA -0.186 nan 4.420 nan 0.000 0.217 169 P C 0.390 177.814 177.300 0.206 0.000 1.148 169 P CA 1.452 64.672 63.100 0.199 0.000 0.828 169 P CB 0.146 32.029 31.700 0.305 0.000 0.783 170 E N -0.859 119.430 120.200 0.149 0.000 2.160 170 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 170 E C 1.198 177.844 176.600 0.077 0.000 0.991 170 E CA 1.002 57.428 56.400 0.043 0.000 0.810 170 E CB -0.683 28.938 29.700 -0.133 0.000 0.742 170 E HN 0.271 nan 8.360 nan 0.000 0.466 171 N N -0.187 118.567 118.700 0.091 0.000 2.235 171 N HA 0.115 4.855 4.740 -0.000 0.000 0.209 171 N C -0.692 174.916 175.510 0.163 0.000 1.122 171 N CA 0.182 53.319 53.050 0.146 0.000 0.845 171 N CB 0.574 39.177 38.487 0.193 0.000 1.004 171 N HN 0.112 nan 8.380 nan 0.000 0.499 172 L N 1.491 122.788 121.223 0.123 0.000 2.318 172 L HA 0.457 4.796 4.340 -0.000 0.000 0.277 172 L C -0.356 176.566 176.870 0.086 0.000 1.008 172 L CA -0.497 54.392 54.840 0.083 0.000 0.846 172 L CB 1.402 43.471 42.059 0.018 0.000 1.220 172 L HN -0.231 nan 8.230 nan 0.000 0.423 173 L N 4.067 125.356 121.223 0.110 0.000 2.357 173 L HA 0.486 4.826 4.340 -0.000 0.000 0.273 173 L C -0.247 176.677 176.870 0.091 0.000 1.080 173 L CA -0.740 54.174 54.840 0.124 0.000 0.803 173 L CB 1.449 43.605 42.059 0.162 0.000 1.174 173 L HN 0.370 nan 8.230 nan 0.000 0.443 174 I N 1.642 122.274 120.570 0.103 0.000 2.339 174 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 174 I C -0.174 176.000 176.117 0.095 0.000 0.994 174 I CA -0.766 60.589 61.300 0.091 0.000 1.191 174 I CB 0.897 38.952 38.000 0.091 0.000 1.343 174 I HN 0.568 nan 8.210 nan 0.000 0.458 175 D N 4.870 125.337 120.400 0.111 0.000 2.451 175 D HA 0.139 4.779 4.640 -0.000 0.000 0.259 175 D C 0.661 176.993 176.300 0.054 0.000 1.201 175 D CA -0.448 53.605 54.000 0.089 0.000 1.028 175 D CB 0.654 41.518 40.800 0.105 0.000 1.095 175 D HN 0.446 nan 8.370 nan 0.000 0.539 176 Q N -1.338 118.474 119.800 0.020 0.000 2.234 176 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 176 Q C 1.592 177.560 176.000 -0.054 0.000 0.980 176 Q CA 1.201 56.974 55.803 -0.050 0.000 0.869 176 Q CB -0.069 28.573 28.738 -0.160 0.000 0.912 176 Q HN 0.567 nan 8.270 nan 0.000 0.436 177 Q N -1.097 118.720 119.800 0.027 0.000 2.360 177 Q HA 0.050 4.390 4.340 -0.000 0.000 0.202 177 Q C 0.525 176.640 176.000 0.191 0.000 0.915 177 Q CA 0.425 56.285 55.803 0.095 0.000 0.943 177 Q CB 0.527 29.341 28.738 0.127 0.000 1.064 177 Q HN 0.504 nan 8.270 nan 0.000 0.511 178 G N 0.127 109.003 108.800 0.127 0.000 2.157 178 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.248 178 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.248 178 G C -0.399 174.668 174.900 0.278 0.000 0.979 178 G CA 0.157 45.322 45.100 0.110 0.000 0.650 178 G HN 0.327 nan 8.290 nan 0.000 0.529 179 Y N 0.225 120.652 120.300 0.212 0.000 2.354 179 Y HA 0.623 5.172 4.550 -0.000 0.000 0.322 179 Y C 1.283 177.247 175.900 0.108 0.000 1.253 179 Y CA -1.145 57.069 58.100 0.190 0.000 1.272 179 Y CB 0.633 39.184 38.460 0.152 0.000 1.255 179 Y HN 0.032 nan 8.280 nan 0.000 0.500 180 I N 2.665 123.313 120.570 0.130 0.000 2.575 180 I HA 0.085 4.254 4.170 -0.000 0.000 0.285 180 I C -0.311 175.916 176.117 0.183 0.000 1.085 180 I CA -0.428 60.903 61.300 0.051 0.000 1.403 180 I CB 0.724 38.670 38.000 -0.089 0.000 1.409 180 I HN 0.458 nan 8.210 nan 0.000 0.557 181 Q N 5.388 125.281 119.800 0.156 0.000 2.363 181 Q HA 0.336 4.676 4.340 -0.000 0.000 0.265 181 Q C -0.805 175.300 176.000 0.176 0.000 1.032 181 Q CA -0.660 55.256 55.803 0.188 0.000 0.746 181 Q CB 2.369 31.205 28.738 0.164 0.000 1.237 181 Q HN 0.346 nan 8.270 nan 0.000 0.475 182 V N 2.479 122.511 119.914 0.198 0.000 2.521 182 V HA 0.245 4.365 4.120 -0.000 0.000 0.286 182 V C 0.765 177.051 176.094 0.321 0.000 1.034 182 V CA 0.391 62.803 62.300 0.187 0.000 1.045 182 V CB 1.115 32.983 31.823 0.075 0.000 0.974 182 V HN 0.688 nan 8.190 nan 0.000 0.480 183 T N 2.382 117.138 114.554 0.336 0.000 2.773 183 T HA 0.428 4.778 4.350 -0.000 0.000 0.278 183 T C -0.466 174.522 174.700 0.480 0.000 1.011 183 T CA -0.220 62.110 62.100 0.384 0.000 1.014 183 T CB 1.255 70.279 68.868 0.260 0.000 1.293 183 T HN 0.916 nan 8.240 nan 0.000 0.554 184 D N 0.547 121.179 120.400 0.387 0.000 3.357 184 D HA -0.158 4.481 4.640 -0.000 0.000 0.238 184 D C -0.607 175.901 176.300 0.348 0.000 1.126 184 D CA 0.342 54.502 54.000 0.266 0.000 0.984 184 D CB -1.177 39.681 40.800 0.096 0.000 0.925 184 D HN 0.409 nan 8.370 nan 0.000 0.414 185 F N 0.692 120.741 119.950 0.165 0.000 2.701 185 F HA 0.343 4.870 4.527 -0.000 0.000 0.295 185 F C 2.182 178.022 175.800 0.066 0.000 1.165 185 F CA 0.293 58.411 58.000 0.196 0.000 1.399 185 F CB 0.239 39.394 39.000 0.258 0.000 0.996 185 F HN 0.350 nan 8.300 nan 0.000 0.513 186 G N -0.363 108.440 108.800 0.004 0.000 2.422 186 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 186 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 186 G C 1.129 175.955 174.900 -0.123 0.000 1.146 186 G CA 0.685 45.712 45.100 -0.121 0.000 0.769 186 G HN 0.276 nan 8.290 nan 0.000 0.547 187 F N 1.223 121.092 119.950 -0.135 0.000 2.639 187 F HA 0.605 5.131 4.527 -0.000 0.000 0.302 187 F C 1.358 177.070 175.800 -0.147 0.000 1.097 187 F CA -1.447 56.387 58.000 -0.276 0.000 1.294 187 F CB -0.369 38.434 39.000 -0.329 0.000 1.027 187 F HN 0.133 nan 8.300 nan 0.000 0.550 188 A N 1.417 124.296 122.820 0.097 0.000 2.477 188 A HA 0.400 4.719 4.320 -0.000 0.000 0.246 188 A C 0.359 178.076 177.584 0.223 0.000 1.078 188 A CA 0.086 52.203 52.037 0.133 0.000 0.770 188 A CB 0.176 19.318 19.000 0.237 0.000 1.011 188 A HN 0.321 nan 8.150 nan 0.000 0.494 189 K N 1.394 121.896 120.400 0.170 0.000 2.525 189 K HA 0.394 4.713 4.320 -0.000 0.000 0.254 189 K C -0.660 176.004 176.600 0.106 0.000 0.934 189 K CA -0.694 55.702 56.287 0.182 0.000 0.802 189 K CB 1.622 34.216 32.500 0.157 0.000 1.295 189 K HN 0.778 nan 8.250 nan 0.000 0.433 190 R N 3.031 123.609 120.500 0.130 0.000 2.248 190 R HA 0.326 4.666 4.340 -0.000 0.000 0.328 190 R C -1.415 174.894 176.300 0.015 0.000 1.067 190 R CA -0.231 55.875 56.100 0.011 0.000 0.924 190 R CB 0.649 30.916 30.300 -0.055 0.000 1.013 190 R HN 0.253 nan 8.270 nan 0.000 0.454 191 V N 5.971 125.854 119.914 -0.052 0.000 2.532 191 V HA 0.237 4.357 4.120 -0.000 0.000 0.294 191 V C -0.756 175.287 176.094 -0.085 0.000 1.036 191 V CA -0.897 61.369 62.300 -0.057 0.000 0.876 191 V CB 1.798 33.564 31.823 -0.094 0.000 1.012 191 V HN 0.760 nan 8.190 nan 0.000 0.432 192 K N 3.754 124.122 120.400 -0.054 0.000 2.248 192 K HA 0.694 5.014 4.320 -0.000 0.000 0.281 192 K C 0.850 177.423 176.600 -0.046 0.000 1.054 192 K CA 0.384 56.638 56.287 -0.055 0.000 0.903 192 K CB 1.614 34.095 32.500 -0.033 0.000 1.077 192 K HN 1.027 nan 8.250 nan 0.000 0.474 193 G N 3.206 111.966 108.800 -0.066 0.000 2.520 193 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.248 193 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.248 193 G C -0.645 174.177 174.900 -0.130 0.000 1.161 193 G CA -0.635 44.425 45.100 -0.067 0.000 0.946 193 G HN 0.591 nan 8.290 nan 0.000 0.565 194 R N -0.189 120.228 120.500 -0.139 0.000 2.720 194 R HA 0.749 5.088 4.340 -0.000 0.000 0.272 194 R C -0.293 175.794 176.300 -0.355 0.000 0.991 194 R CA 0.046 55.923 56.100 -0.371 0.000 1.010 194 R CB 1.840 31.792 30.300 -0.580 0.000 1.141 194 R HN 0.675 nan 8.270 nan 0.000 0.494 195 T N -0.179 113.944 114.554 -0.719 0.000 2.864 195 T HA 0.507 4.856 4.350 -0.000 0.000 0.299 195 T C -1.442 172.746 174.700 -0.853 0.000 1.166 195 T CA -0.572 61.234 62.100 -0.489 0.000 1.007 195 T CB 1.026 69.637 68.868 -0.429 0.000 1.219 195 T HN 0.427 nan 8.240 nan 0.000 0.506 199 C N 1.546 120.693 119.300 -0.256 0.000 3.311 199 C HA 1.079 5.539 4.460 -0.000 0.000 0.325 199 C C 0.429 175.173 174.990 -0.411 0.000 1.352 199 C CA -0.108 58.603 59.018 -0.512 0.000 1.308 199 C CB 1.097 28.191 27.740 -1.077 0.000 1.619 199 C HN 2.325 nan 8.230 nan 0.000 0.469 200 G N 0.927 109.548 108.800 -0.299 0.000 2.373 200 G HA2 0.411 4.371 3.960 -0.000 0.000 0.634 200 G HA3 0.411 4.371 3.960 -0.000 0.000 0.634 200 G C -0.870 174.121 174.900 0.151 0.000 1.267 200 G CA -0.210 44.926 45.100 0.060 0.000 1.008 200 G HN 1.459 nan 8.290 nan 0.000 0.497 201 T N 2.538 117.210 114.554 0.197 0.000 2.795 201 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 201 T C -1.317 173.561 174.700 0.297 0.000 0.980 201 T CA -0.689 61.553 62.100 0.238 0.000 1.012 201 T CB 2.006 71.015 68.868 0.235 0.000 0.936 201 T HN 0.310 nan 8.240 nan 0.000 0.457 202 P HA -0.172 nan 4.420 nan 0.000 0.217 202 P C 1.252 178.749 177.300 0.329 0.000 1.158 202 P CA 1.197 64.514 63.100 0.363 0.000 0.887 202 P CB 0.224 32.055 31.700 0.219 0.000 0.792 203 E N -2.409 117.979 120.200 0.313 0.000 2.209 203 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 203 E C 1.276 177.994 176.600 0.197 0.000 0.993 203 E CA 1.121 57.681 56.400 0.268 0.000 0.819 203 E CB -0.616 29.241 29.700 0.261 0.000 0.745 203 E HN 0.463 nan 8.360 nan 0.000 0.477 204 Y N -0.611 119.866 120.300 0.295 0.000 2.467 204 Y HA 0.250 4.800 4.550 -0.000 0.000 0.250 204 Y C 0.176 176.260 175.900 0.306 0.000 1.155 204 Y CA -0.343 57.955 58.100 0.330 0.000 1.249 204 Y CB 0.461 39.081 38.460 0.266 0.000 1.146 204 Y HN -0.116 nan 8.280 nan 0.000 0.524 205 L N 1.220 122.610 121.223 0.278 0.000 2.462 205 L HA 0.237 4.576 4.340 -0.000 0.000 0.272 205 L C 0.763 177.492 176.870 -0.235 0.000 1.166 205 L CA -0.561 54.285 54.840 0.010 0.000 0.880 205 L CB 0.373 42.393 42.059 -0.065 0.000 1.142 205 L HN 0.120 nan 8.230 nan 0.000 0.473 206 A N 6.165 128.666 122.820 -0.531 0.000 2.425 206 A HA 0.286 4.606 4.320 -0.000 0.000 0.242 206 A C -1.503 175.533 177.584 -0.914 0.000 1.077 206 A CA -1.068 50.242 52.037 -1.211 0.000 0.781 206 A CB -0.020 18.501 19.000 -0.800 0.000 1.020 206 A HN 0.614 nan 8.150 nan 0.000 0.494 207 P HA -0.167 nan 4.420 nan 0.000 0.216 207 P C 0.829 177.869 177.300 -0.432 0.000 1.150 207 P CA 1.680 64.407 63.100 -0.623 0.000 0.843 207 P CB 0.098 31.461 31.700 -0.560 0.000 0.787 208 E N -0.454 119.501 120.200 -0.409 0.000 2.097 208 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 208 E C 2.016 178.445 176.600 -0.285 0.000 1.000 208 E CA 1.095 57.328 56.400 -0.278 0.000 0.804 208 E CB -1.009 28.565 29.700 -0.210 0.000 0.740 208 E HN 0.275 nan 8.360 nan 0.000 0.454 209 I N 0.577 120.877 120.570 -0.451 0.000 2.179 209 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 209 I C 2.180 178.100 176.117 -0.328 0.000 1.088 209 I CA 0.991 62.008 61.300 -0.471 0.000 1.357 209 I CB -0.498 37.113 38.000 -0.649 0.000 1.051 209 I HN 0.174 nan 8.210 nan 0.000 0.409 210 I N -0.382 119.960 120.570 -0.379 0.000 2.394 210 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 210 I C 2.030 177.993 176.117 -0.256 0.000 1.136 210 I CA 1.666 62.732 61.300 -0.390 0.000 1.425 210 I CB -0.964 36.744 38.000 -0.488 0.000 1.079 210 I HN 0.086 nan 8.210 nan 0.000 0.425 211 L N 0.626 121.725 121.223 -0.207 0.000 2.610 211 L HA 0.111 4.451 4.340 -0.000 0.000 0.232 211 L C 0.756 177.580 176.870 -0.078 0.000 1.149 211 L CA 0.232 54.993 54.840 -0.131 0.000 0.872 211 L CB -0.580 41.405 42.059 -0.123 0.000 0.992 211 L HN 0.343 nan 8.230 nan 0.000 0.447 212 S N 0.264 115.921 115.700 -0.072 0.000 3.682 212 S HA -0.214 4.256 4.470 -0.000 0.000 0.354 212 S C 1.159 175.803 174.600 0.073 0.000 1.034 212 S CA 1.288 59.496 58.200 0.014 0.000 1.084 212 S CB -1.153 62.060 63.200 0.021 0.000 0.903 212 S HN 0.759 nan 8.310 nan 0.000 0.470 213 K N 0.502 120.904 120.400 0.002 0.000 2.391 213 K HA 0.494 4.813 4.320 -0.000 0.000 0.197 213 K C 0.767 177.289 176.600 -0.130 0.000 1.087 213 K CA 0.231 56.526 56.287 0.013 0.000 1.012 213 K CB 0.713 33.197 32.500 -0.028 0.000 0.925 213 K HN 1.024 nan 8.250 nan 0.000 0.547 214 G N 1.354 109.860 108.800 -0.491 0.000 3.233 214 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.686 214 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.686 214 G C -1.042 173.488 174.900 -0.617 0.000 1.153 214 G CA -0.500 43.865 45.100 -1.224 0.000 0.853 214 G HN 0.400 nan 8.290 nan 0.000 0.582 215 Y N 0.619 120.522 120.300 -0.662 0.000 2.669 215 Y HA 0.881 5.431 4.550 -0.000 0.000 0.335 215 Y C -0.118 175.585 175.900 -0.328 0.000 1.116 215 Y CA -0.961 56.903 58.100 -0.394 0.000 1.081 215 Y CB 1.247 39.518 38.460 -0.315 0.000 1.297 215 Y HN 0.959 nan 8.280 nan 0.000 0.484 216 N N -0.837 117.846 118.700 -0.027 0.000 3.379 216 N HA 0.299 5.039 4.740 -0.000 0.000 0.350 216 N C 0.157 175.623 175.510 -0.073 0.000 1.553 216 N CA -0.846 52.139 53.050 -0.108 0.000 0.712 216 N CB 0.362 38.779 38.487 -0.116 0.000 1.880 216 N HN 0.534 nan 8.380 nan 0.000 0.648 217 K N -0.219 120.055 120.400 -0.210 0.000 2.173 217 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 217 K C 1.682 178.156 176.600 -0.210 0.000 1.046 217 K CA 1.691 57.715 56.287 -0.438 0.000 0.929 217 K CB -0.993 31.129 32.500 -0.631 0.000 0.720 217 K HN 0.668 nan 8.250 nan 0.000 0.453 218 A N 1.539 124.378 122.820 0.032 0.000 2.076 218 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 218 A C 2.377 180.086 177.584 0.209 0.000 1.160 218 A CA 1.722 53.905 52.037 0.243 0.000 0.653 218 A CB -0.778 18.349 19.000 0.211 0.000 0.801 218 A HN 0.218 nan 8.150 nan 0.000 0.455 219 V N -2.299 117.649 119.914 0.057 0.000 2.626 219 V HA -0.181 3.939 4.120 -0.000 0.000 0.252 219 V C 1.627 177.774 176.094 0.088 0.000 1.067 219 V CA 2.336 64.649 62.300 0.022 0.000 1.081 219 V CB -0.757 30.955 31.823 -0.184 0.000 0.686 219 V HN 0.355 nan 8.190 nan 0.000 0.468 220 D N 0.039 120.389 120.400 -0.084 0.000 2.144 220 D HA -0.099 4.540 4.640 -0.000 0.000 0.200 220 D C 1.789 178.109 176.300 0.033 0.000 0.978 220 D CA 1.756 55.587 54.000 -0.281 0.000 0.833 220 D CB -0.337 39.867 40.800 -0.993 0.000 0.961 220 D HN 0.728 nan 8.370 nan 0.000 0.470 221 W N 0.374 121.851 121.300 0.294 0.000 2.418 221 W HA -0.064 4.596 4.660 -0.000 0.000 0.292 221 W C 2.348 179.085 176.519 0.363 0.000 1.213 221 W CA -0.265 57.297 57.345 0.362 0.000 1.283 221 W CB -0.362 29.281 29.460 0.306 0.000 1.119 221 W HN 0.057 nan 8.180 nan 0.000 0.542 222 W N 1.596 123.126 121.300 0.384 0.000 2.335 222 W HA -0.271 4.389 4.660 -0.000 0.000 0.311 222 W C 2.061 178.759 176.519 0.298 0.000 1.213 222 W CA 2.598 60.108 57.345 0.275 0.000 1.274 222 W CB -0.951 28.606 29.460 0.161 0.000 1.148 222 W HN -0.087 nan 8.180 nan 0.000 0.498 223 A N 0.980 124.153 122.820 0.587 0.000 1.940 223 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 223 A C 1.998 179.890 177.584 0.514 0.000 1.176 223 A CA 1.826 54.211 52.037 0.580 0.000 0.631 223 A CB -1.187 18.159 19.000 0.576 0.000 0.814 223 A HN 0.364 nan 8.150 nan 0.000 0.446 224 L N 0.192 121.728 121.223 0.521 0.000 2.042 224 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 224 L C 2.392 179.459 176.870 0.327 0.000 1.076 224 L CA 2.337 57.461 54.840 0.473 0.000 0.749 224 L CB -1.073 41.350 42.059 0.607 0.000 0.893 224 L HN 0.306 nan 8.230 nan 0.000 0.432 225 G N -1.167 107.761 108.800 0.213 0.000 2.440 225 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 225 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 225 G C 1.521 176.434 174.900 0.022 0.000 1.154 225 G CA 1.143 46.271 45.100 0.047 0.000 0.767 225 G HN 0.348 nan 8.290 nan 0.000 0.552 226 V N 0.676 120.564 119.914 -0.044 0.000 2.343 226 V HA -0.126 3.994 4.120 -0.000 0.000 0.247 226 V C 2.664 178.829 176.094 0.119 0.000 1.051 226 V CA 1.598 63.827 62.300 -0.118 0.000 1.036 226 V CB -0.478 31.130 31.823 -0.358 0.000 0.654 226 V HN 0.347 nan 8.190 nan 0.000 0.451 227 L N -0.048 121.413 121.223 0.397 0.000 2.017 227 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 227 L C 2.172 179.239 176.870 0.328 0.000 1.073 227 L CA 1.860 56.991 54.840 0.484 0.000 0.745 227 L CB -0.478 41.858 42.059 0.462 0.000 0.894 227 L HN 0.203 nan 8.230 nan 0.000 0.432 228 I N -1.712 119.018 120.570 0.266 0.000 2.226 228 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 228 I C 2.351 178.551 176.117 0.137 0.000 1.100 228 I CA 1.486 62.895 61.300 0.182 0.000 1.374 228 I CB -0.417 37.619 38.000 0.059 0.000 1.057 228 I HN 0.342 nan 8.210 nan 0.000 0.413 229 Y N 1.615 121.950 120.300 0.059 0.000 2.114 229 Y HA -0.316 4.234 4.550 -0.000 0.000 0.284 229 Y C 2.612 178.571 175.900 0.099 0.000 1.143 229 Y CA 2.169 60.357 58.100 0.147 0.000 1.135 229 Y CB -0.274 38.212 38.460 0.042 0.000 0.980 229 Y HN 0.163 nan 8.280 nan 0.000 0.499 230 E N -0.425 119.966 120.200 0.318 0.000 2.110 230 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 230 E C 2.195 178.822 176.600 0.045 0.000 0.988 230 E CA 1.420 57.923 56.400 0.172 0.000 0.804 230 E CB -0.195 29.637 29.700 0.219 0.000 0.745 230 E HN 0.538 nan 8.360 nan 0.000 0.458 231 M N 0.002 119.671 119.600 0.116 0.000 2.117 231 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 231 M C 2.373 178.675 176.300 0.004 0.000 1.065 231 M CA 1.652 57.008 55.300 0.093 0.000 1.114 231 M CB -0.114 32.704 32.600 0.362 0.000 1.361 231 M HN 0.219 nan 8.290 nan 0.000 0.408 232 A N -0.542 122.294 122.820 0.026 0.000 1.975 232 A HA 0.224 4.544 4.320 -0.000 0.000 0.215 232 A C 2.195 179.863 177.584 0.140 0.000 1.170 232 A CA 1.327 53.355 52.037 -0.015 0.000 0.656 232 A CB -0.459 18.327 19.000 -0.357 0.000 0.821 232 A HN 0.466 nan 8.150 nan 0.000 0.449 233 A N -2.132 120.714 122.820 0.044 0.000 1.997 233 A HA 0.423 4.742 4.320 -0.000 0.000 0.212 233 A C 1.951 179.349 177.584 -0.310 0.000 1.178 233 A CA 1.393 53.301 52.037 -0.214 0.000 0.698 233 A CB -0.518 17.909 19.000 -0.956 0.000 0.842 233 A HN 1.749 nan 8.150 nan 0.000 0.458 234 G N -2.406 106.242 108.800 -0.253 0.000 2.195 234 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.246 234 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.246 234 G C 0.090 174.967 174.900 -0.039 0.000 0.984 234 G CA 0.664 45.664 45.100 -0.166 0.000 0.633 234 G HN 1.560 nan 8.290 nan 0.000 0.525 235 Y N -1.587 118.707 120.300 -0.009 0.000 2.597 235 Y HA 0.821 5.370 4.550 -0.000 0.000 0.340 235 Y C -2.882 173.100 175.900 0.137 0.000 1.097 235 Y CA -2.875 55.202 58.100 -0.039 0.000 1.037 235 Y CB 0.851 39.213 38.460 -0.163 0.000 1.305 235 Y HN 0.077 nan 8.280 nan 0.000 0.463 236 P HA 0.224 nan 4.420 nan 0.000 0.276 236 P C -2.294 175.009 177.300 0.004 0.000 1.252 236 P CA -1.878 61.294 63.100 0.119 0.000 0.802 236 P CB 1.453 33.190 31.700 0.063 0.000 1.035 237 P HA -0.020 nan 4.420 nan 0.000 0.219 237 P C -0.234 176.458 177.300 -1.013 0.000 1.150 237 P CA 1.349 63.598 63.100 -1.417 0.000 0.814 237 P CB 0.045 30.476 31.700 -2.114 0.000 0.787 238 F N 1.148 121.030 119.950 -0.114 0.000 2.445 238 F HA 0.474 5.000 4.527 -0.000 0.000 0.348 238 F C 0.083 175.947 175.800 0.108 0.000 1.125 238 F CA -1.333 56.637 58.000 -0.050 0.000 0.983 238 F CB 1.004 39.987 39.000 -0.029 0.000 1.198 238 F HN -0.187 nan 8.300 nan 0.000 0.436 239 F N 0.955 120.952 119.950 0.078 0.000 2.645 239 F HA 1.006 5.533 4.527 -0.000 0.000 0.310 239 F C -0.925 174.882 175.800 0.012 0.000 1.102 239 F CA -1.377 56.651 58.000 0.048 0.000 0.952 239 F CB 1.457 40.486 39.000 0.047 0.000 1.326 239 F HN 0.626 nan 8.300 nan 0.000 0.456 240 A N 1.631 124.527 122.820 0.128 0.000 2.467 240 A HA 0.488 4.807 4.320 -0.000 0.000 0.301 240 A C -0.687 176.949 177.584 0.085 0.000 1.126 240 A CA -0.390 51.651 52.037 0.006 0.000 0.632 240 A CB 0.476 19.431 19.000 -0.075 0.000 1.331 240 A HN 0.729 nan 8.150 nan 0.000 0.482 241 D N 0.454 120.874 120.400 0.034 0.000 2.117 241 D HA 0.001 4.641 4.640 -0.000 0.000 0.198 241 D C 0.575 176.886 176.300 0.017 0.000 0.982 241 D CA 2.008 56.031 54.000 0.037 0.000 0.828 241 D CB 0.075 40.886 40.800 0.017 0.000 0.967 241 D HN 0.565 nan 8.370 nan 0.000 0.464 242 Q N -0.845 118.944 119.800 -0.020 0.000 2.377 242 Q HA 0.350 4.690 4.340 -0.000 0.000 0.271 242 Q C -2.354 173.567 176.000 -0.133 0.000 1.077 242 Q CA -2.043 53.731 55.803 -0.048 0.000 0.820 242 Q CB 1.986 30.701 28.738 -0.037 0.000 1.347 242 Q HN -0.204 nan 8.270 nan 0.000 0.444 243 P HA -0.244 nan 4.420 nan 0.000 0.216 243 P C 1.522 178.305 177.300 -0.862 0.000 1.154 243 P CA 1.676 64.480 63.100 -0.493 0.000 0.865 243 P CB -0.161 31.352 31.700 -0.311 0.000 0.789 244 I N -2.372 117.954 120.570 -0.406 0.000 2.264 244 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 244 I C 1.903 177.920 176.117 -0.165 0.000 1.111 244 I CA 1.765 62.952 61.300 -0.188 0.000 1.382 244 I CB -1.239 36.756 38.000 -0.008 0.000 1.060 244 I HN -0.024 nan 8.210 nan 0.000 0.418 245 Q N 1.233 120.932 119.800 -0.168 0.000 2.230 245 Q HA 0.043 4.383 4.340 -0.000 0.000 0.202 245 Q C 2.368 178.292 176.000 -0.126 0.000 0.963 245 Q CA 1.274 57.010 55.803 -0.112 0.000 0.866 245 Q CB -0.049 28.636 28.738 -0.088 0.000 0.931 245 Q HN 0.613 nan 8.270 nan 0.000 0.452 246 I N -0.339 120.102 120.570 -0.214 0.000 2.315 246 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 246 I C 1.502 177.564 176.117 -0.092 0.000 1.117 246 I CA 1.015 62.225 61.300 -0.149 0.000 1.404 246 I CB -0.204 37.689 38.000 -0.179 0.000 1.071 246 I HN 0.204 nan 8.210 nan 0.000 0.419 247 Y N 1.201 121.471 120.300 -0.051 0.000 2.242 247 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 247 Y C 2.481 178.307 175.900 -0.123 0.000 1.137 247 Y CA 0.529 58.567 58.100 -0.104 0.000 1.181 247 Y CB -1.051 37.359 38.460 -0.083 0.000 0.989 247 Y HN 0.224 nan 8.280 nan 0.000 0.527 248 E N 0.443 120.671 120.200 0.047 0.000 2.085 248 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 248 E C 2.032 178.611 176.600 -0.035 0.000 0.994 248 E CA 1.453 57.852 56.400 -0.003 0.000 0.801 248 E CB -0.157 29.536 29.700 -0.011 0.000 0.743 248 E HN 0.471 nan 8.360 nan 0.000 0.453 249 K N 0.469 120.847 120.400 -0.037 0.000 2.057 249 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 249 K C 2.199 178.693 176.600 -0.176 0.000 1.050 249 K CA 0.982 57.266 56.287 -0.006 0.000 0.935 249 K CB -0.121 32.446 32.500 0.113 0.000 0.715 249 K HN 0.113 nan 8.250 nan 0.000 0.439 250 I N 1.156 121.470 120.570 -0.427 0.000 2.163 250 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 250 I C 2.312 178.202 176.117 -0.380 0.000 1.085 250 I CA 1.282 62.107 61.300 -0.791 0.000 1.347 250 I CB -0.368 37.314 38.000 -0.529 0.000 1.044 250 I HN 0.031 nan 8.210 nan 0.000 0.408 251 V N -1.696 118.081 119.914 -0.229 0.000 2.809 251 V HA -0.127 3.993 4.120 -0.000 0.000 0.256 251 V C 2.467 178.512 176.094 -0.082 0.000 1.080 251 V CA 1.509 63.712 62.300 -0.161 0.000 1.102 251 V CB -0.949 30.798 31.823 -0.126 0.000 0.705 251 V HN 0.519 nan 8.190 nan 0.000 0.475 252 S N 1.153 116.820 115.700 -0.055 0.000 2.419 252 S HA 0.115 4.585 4.470 -0.000 0.000 0.233 252 S C 1.894 176.507 174.600 0.022 0.000 1.016 252 S CA 1.187 59.380 58.200 -0.011 0.000 0.974 252 S CB -0.791 62.409 63.200 0.001 0.000 0.786 252 S HN 1.989 nan 8.310 nan 0.000 0.492 253 G N 0.897 109.730 108.800 0.056 0.000 2.160 253 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 253 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 253 G C -0.252 174.706 174.900 0.098 0.000 1.022 253 G CA 0.268 45.430 45.100 0.104 0.000 0.741 253 G HN 0.637 nan 8.290 nan 0.000 0.508 254 K N -0.107 120.359 120.400 0.111 0.000 2.358 254 K HA 0.633 4.953 4.320 -0.000 0.000 0.260 254 K C -0.541 176.086 176.600 0.045 0.000 0.956 254 K CA -0.783 55.536 56.287 0.053 0.000 0.834 254 K CB 2.886 35.399 32.500 0.023 0.000 1.102 254 K HN 0.065 nan 8.250 nan 0.000 0.431 255 V N 3.381 123.216 119.914 -0.132 0.000 2.638 255 V HA 0.426 4.546 4.120 -0.000 0.000 0.306 255 V C -0.379 175.369 176.094 -0.577 0.000 1.052 255 V CA -0.992 61.051 62.300 -0.428 0.000 0.885 255 V CB 1.929 33.389 31.823 -0.605 0.000 0.999 255 V HN 0.683 nan 8.190 nan 0.000 0.424 256 R N 3.196 123.369 120.500 -0.544 0.000 2.393 256 R HA 0.635 4.975 4.340 -0.000 0.000 0.310 256 R C -1.524 174.498 176.300 -0.463 0.000 0.968 256 R CA -0.416 55.435 56.100 -0.415 0.000 0.867 256 R CB 1.722 31.901 30.300 -0.203 0.000 1.124 256 R HN 0.507 nan 8.270 nan 0.000 0.450 257 F N 2.520 122.392 119.950 -0.130 0.000 2.450 257 F HA 0.387 4.914 4.527 -0.000 0.000 0.332 257 F C -1.580 173.917 175.800 -0.505 0.000 1.093 257 F CA -2.795 54.970 58.000 -0.392 0.000 1.003 257 F CB 0.669 39.467 39.000 -0.336 0.000 1.151 257 F HN 0.278 nan 8.300 nan 0.000 0.474 258 P HA 0.045 nan 4.420 nan 0.000 0.267 258 P C 0.624 177.667 177.300 -0.428 0.000 1.200 258 P CA 0.037 62.785 63.100 -0.587 0.000 0.772 258 P CB 0.659 31.752 31.700 -1.013 0.000 0.855 259 S N 1.475 117.056 115.700 -0.199 0.000 2.419 259 S HA -0.237 4.233 4.470 -0.000 0.000 0.233 259 S C 1.525 176.121 174.600 -0.007 0.000 1.016 259 S CA 1.463 59.626 58.200 -0.063 0.000 0.974 259 S CB -1.323 61.881 63.200 0.006 0.000 0.786 259 S HN 0.705 nan 8.310 nan 0.000 0.492 260 H N -0.920 118.201 119.070 0.085 0.000 2.547 260 H HA 0.351 4.907 4.556 -0.000 0.000 0.272 260 H C 0.030 175.471 175.328 0.189 0.000 0.989 260 H CA -0.361 55.755 56.048 0.114 0.000 1.214 260 H CB -0.753 29.067 29.762 0.097 0.000 1.389 260 H HN 0.299 nan 8.280 nan 0.000 0.577 261 F N 3.128 122.907 119.950 -0.285 0.000 2.578 261 F HA 0.078 4.605 4.527 -0.000 0.000 0.376 261 F C 1.051 176.774 175.800 -0.128 0.000 1.085 261 F CA -0.464 57.412 58.000 -0.207 0.000 1.260 261 F CB 0.265 39.055 39.000 -0.349 0.000 1.095 261 F HN 0.311 nan 8.300 nan 0.000 0.573 262 S N 1.575 117.273 115.700 -0.003 0.000 2.589 262 S HA 0.091 4.561 4.470 -0.000 0.000 0.265 262 S C 1.277 175.846 174.600 -0.052 0.000 1.342 262 S CA -0.356 57.843 58.200 -0.001 0.000 1.005 262 S CB 1.045 64.268 63.200 0.039 0.000 0.909 262 S HN 0.573 nan 8.310 nan 0.000 0.555 263 S N 1.108 116.791 115.700 -0.029 0.000 2.370 263 S HA -0.131 4.339 4.470 -0.000 0.000 0.226 263 S C 1.456 176.021 174.600 -0.058 0.000 1.033 263 S CA 1.496 59.666 58.200 -0.050 0.000 1.011 263 S CB -0.645 62.544 63.200 -0.020 0.000 0.852 263 S HN 0.787 nan 8.310 nan 0.000 0.457 264 D N 1.024 121.427 120.400 0.005 0.000 2.117 264 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 264 D C 1.935 178.214 176.300 -0.035 0.000 0.987 264 D CA 0.697 54.749 54.000 0.087 0.000 0.829 264 D CB -0.417 40.507 40.800 0.206 0.000 0.961 264 D HN 0.229 nan 8.370 nan 0.000 0.460 265 L N 1.494 122.544 121.223 -0.288 0.000 2.046 265 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 265 L C 1.982 178.465 176.870 -0.646 0.000 1.077 265 L CA 1.753 56.085 54.840 -0.847 0.000 0.747 265 L CB -0.367 41.160 42.059 -0.888 0.000 0.896 265 L HN -0.153 nan 8.230 nan 0.000 0.432 266 K N -0.646 119.432 120.400 -0.537 0.000 2.063 266 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 266 K C 1.875 178.150 176.600 -0.542 0.000 1.048 266 K CA 1.737 57.518 56.287 -0.843 0.000 0.928 266 K CB -0.284 31.798 32.500 -0.697 0.000 0.713 266 K HN 0.410 nan 8.250 nan 0.000 0.442 267 D N 0.654 120.884 120.400 -0.283 0.000 2.097 267 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 267 D C 1.805 177.943 176.300 -0.270 0.000 0.984 267 D CA 0.636 54.550 54.000 -0.143 0.000 0.826 267 D CB 0.019 40.854 40.800 0.058 0.000 0.973 267 D HN -0.017 nan 8.370 nan 0.000 0.460 268 L N -0.103 120.868 121.223 -0.420 0.000 2.012 268 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 268 L C 1.975 178.588 176.870 -0.427 0.000 1.073 268 L CA 1.518 55.927 54.840 -0.717 0.000 0.748 268 L CB -0.591 41.045 42.059 -0.705 0.000 0.891 268 L HN 0.124 nan 8.230 nan 0.000 0.431 269 L N -0.673 120.351 121.223 -0.331 0.000 2.141 269 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 269 L C 2.675 179.537 176.870 -0.013 0.000 1.094 269 L CA 1.462 56.232 54.840 -0.117 0.000 0.763 269 L CB -0.733 41.363 42.059 0.063 0.000 0.908 269 L HN 0.211 nan 8.230 nan 0.000 0.437 270 R N -0.579 119.913 120.500 -0.013 0.000 2.096 270 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 270 R C 1.831 178.084 176.300 -0.078 0.000 1.127 270 R CA 1.521 57.645 56.100 0.040 0.000 0.968 270 R CB -0.325 30.001 30.300 0.043 0.000 0.861 270 R HN 0.420 nan 8.270 nan 0.000 0.440 271 N N 0.055 118.601 118.700 -0.256 0.000 2.300 271 N HA -0.019 4.721 4.740 -0.000 0.000 0.179 271 N C 1.585 177.001 175.510 -0.158 0.000 1.016 271 N CA 0.705 53.524 53.050 -0.385 0.000 0.876 271 N CB 0.089 37.876 38.487 -1.167 0.000 0.979 271 N HN 0.125 nan 8.380 nan 0.000 0.432 272 L N -0.209 120.949 121.223 -0.108 0.000 2.095 272 L HA 0.088 4.428 4.340 -0.000 0.000 0.204 272 L C 0.634 177.503 176.870 -0.002 0.000 1.080 272 L CA 0.642 55.510 54.840 0.046 0.000 0.759 272 L CB -0.157 41.937 42.059 0.058 0.000 0.914 272 L HN 0.108 nan 8.230 nan 0.000 0.439 273 L N 0.860 121.981 121.223 -0.170 0.000 2.955 273 L HA 0.111 4.451 4.340 -0.000 0.000 0.238 273 L C 0.118 177.000 176.870 0.021 0.000 1.359 273 L CA -0.261 54.291 54.840 -0.479 0.000 1.214 273 L CB -0.354 41.409 42.059 -0.493 0.000 1.600 273 L HN 0.146 nan 8.230 nan 0.000 0.442 274 Q N -0.145 119.807 119.800 0.254 0.000 2.349 274 Q HA 0.155 4.495 4.340 -0.000 0.000 0.254 274 Q C 0.712 176.970 176.000 0.431 0.000 0.980 274 Q CA -0.018 55.958 55.803 0.288 0.000 0.924 274 Q CB 1.625 30.477 28.738 0.191 0.000 1.209 274 Q HN 0.182 nan 8.270 nan 0.000 0.445 275 V N 2.817 122.948 119.914 0.361 0.000 2.343 275 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 275 V C 0.651 176.789 176.094 0.074 0.000 1.051 275 V CA 1.808 64.218 62.300 0.183 0.000 1.036 275 V CB -0.324 31.555 31.823 0.093 0.000 0.654 275 V HN 0.813 nan 8.190 nan 0.000 0.451 276 D N 0.094 120.549 120.400 0.092 0.000 2.339 276 D HA 0.037 4.677 4.640 -0.000 0.000 0.256 276 D C 0.706 177.058 176.300 0.086 0.000 1.214 276 D CA -0.094 53.943 54.000 0.063 0.000 0.877 276 D CB 1.437 42.272 40.800 0.059 0.000 1.111 276 D HN 0.067 nan 8.370 nan 0.000 0.478 277 L N 4.209 125.467 121.223 0.059 0.000 2.201 277 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 277 L C 2.266 179.188 176.870 0.086 0.000 1.105 277 L CA 1.902 56.788 54.840 0.076 0.000 0.775 277 L CB -0.728 41.350 42.059 0.032 0.000 0.913 277 L HN 0.622 nan 8.230 nan 0.000 0.440 278 T N -4.547 110.047 114.554 0.066 0.000 3.113 278 T HA -0.078 4.272 4.350 -0.000 0.000 0.263 278 T C 1.486 176.237 174.700 0.084 0.000 1.143 278 T CA 1.011 63.149 62.100 0.064 0.000 1.090 278 T CB -0.231 68.665 68.868 0.045 0.000 0.922 278 T HN 0.359 nan 8.240 nan 0.000 0.521 279 K N -0.069 120.395 120.400 0.107 0.000 2.402 279 K HA 0.282 4.602 4.320 -0.000 0.000 0.204 279 K C 0.635 177.344 176.600 0.183 0.000 1.056 279 K CA -0.420 55.945 56.287 0.131 0.000 1.069 279 K CB 0.785 33.348 32.500 0.106 0.000 0.888 279 K HN 0.179 nan 8.250 nan 0.000 0.546 280 R N 1.224 121.841 120.500 0.195 0.000 2.298 280 R HA 0.127 4.466 4.340 -0.000 0.000 0.310 280 R C -0.726 175.751 176.300 0.295 0.000 1.068 280 R CA -0.469 55.781 56.100 0.249 0.000 0.957 280 R CB 0.292 30.756 30.300 0.273 0.000 1.003 280 R HN -0.193 nan 8.270 nan 0.000 0.454 281 F N 3.016 122.980 119.950 0.024 0.000 2.607 281 F HA 0.130 4.657 4.527 -0.000 0.000 0.374 281 F C 1.704 177.366 175.800 -0.230 0.000 1.104 281 F CA 1.605 59.557 58.000 -0.081 0.000 1.296 281 F CB 1.011 39.960 39.000 -0.085 0.000 1.085 281 F HN 0.898 nan 8.300 nan 0.000 0.584 282 G N 2.994 111.563 108.800 -0.386 0.000 2.258 282 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.233 282 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.233 282 G C 0.897 175.661 174.900 -0.227 0.000 1.006 282 G CA 0.418 45.021 45.100 -0.828 0.000 0.620 282 G HN 0.653 nan 8.290 nan 0.000 0.511 283 N N -0.020 118.669 118.700 -0.019 0.000 2.200 283 N HA 0.419 5.159 4.740 -0.000 0.000 0.224 283 N C 0.899 176.430 175.510 0.036 0.000 1.179 283 N CA -0.108 52.994 53.050 0.087 0.000 0.877 283 N CB 0.123 38.709 38.487 0.165 0.000 1.072 283 N HN 0.510 nan 8.380 nan 0.000 0.519 284 L N 0.366 121.574 121.223 -0.024 0.000 2.569 284 L HA 0.305 4.645 4.340 -0.000 0.000 0.247 284 L C 1.896 178.735 176.870 -0.053 0.000 1.135 284 L CA -0.761 54.062 54.840 -0.029 0.000 0.812 284 L CB 0.313 42.341 42.059 -0.052 0.000 1.431 284 L HN 0.053 nan 8.230 nan 0.000 0.499 285 K N 0.189 120.562 120.400 -0.045 0.000 2.148 285 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 285 K C 1.000 177.560 176.600 -0.067 0.000 1.050 285 K CA 1.681 57.943 56.287 -0.042 0.000 0.942 285 K CB -0.482 32.001 32.500 -0.027 0.000 0.724 285 K HN 0.484 nan 8.250 nan 0.000 0.446 286 N N 1.085 119.722 118.700 -0.105 0.000 2.494 286 N HA 0.038 4.778 4.740 -0.000 0.000 0.182 286 N C 1.147 176.557 175.510 -0.167 0.000 1.076 286 N CA 1.001 53.972 53.050 -0.133 0.000 0.908 286 N CB 0.227 38.615 38.487 -0.164 0.000 0.967 286 N HN 0.563 nan 8.380 nan 0.000 0.449 287 G N 0.682 109.377 108.800 -0.175 0.000 2.561 287 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.289 287 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.289 287 G C 0.932 175.640 174.900 -0.319 0.000 1.169 287 G CA 0.344 45.338 45.100 -0.176 0.000 0.980 287 G HN 0.259 nan 8.290 nan 0.000 0.550 288 V N 1.890 121.634 119.914 -0.283 0.000 2.759 288 V HA -0.081 4.039 4.120 -0.000 0.000 0.256 288 V C 2.492 178.339 176.094 -0.411 0.000 1.080 288 V CA 2.769 64.817 62.300 -0.421 0.000 1.101 288 V CB -0.655 31.035 31.823 -0.222 0.000 0.698 288 V HN 0.623 nan 8.190 nan 0.000 0.477 289 N N 0.548 119.056 118.700 -0.319 0.000 2.381 289 N HA -0.136 4.603 4.740 -0.000 0.000 0.182 289 N C 1.372 176.714 175.510 -0.281 0.000 1.025 289 N CA 1.527 54.406 53.050 -0.285 0.000 0.888 289 N CB -0.319 38.046 38.487 -0.204 0.000 0.965 289 N HN 0.548 nan 8.380 nan 0.000 0.438 290 D N 0.908 121.064 120.400 -0.408 0.000 2.144 290 D HA -0.043 4.596 4.640 -0.000 0.000 0.199 290 D C 2.060 178.131 176.300 -0.382 0.000 0.984 290 D CA 0.524 54.154 54.000 -0.617 0.000 0.834 290 D CB -0.038 40.013 40.800 -1.249 0.000 0.955 290 D HN 0.318 nan 8.370 nan 0.000 0.465 291 I N 0.547 120.940 120.570 -0.295 0.000 2.193 291 I HA -0.191 3.979 4.170 -0.000 0.000 0.240 291 I C 2.254 178.410 176.117 0.065 0.000 1.084 291 I CA 0.875 62.176 61.300 0.002 0.000 1.365 291 I CB -0.075 37.803 38.000 -0.203 0.000 1.064 291 I HN -0.116 nan 8.210 nan 0.000 0.410 292 K N 0.707 120.967 120.400 -0.233 0.000 2.103 292 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 292 K C 1.437 178.142 176.600 0.175 0.000 1.048 292 K CA 1.279 57.397 56.287 -0.281 0.000 0.930 292 K CB -0.190 31.829 32.500 -0.802 0.000 0.716 292 K HN 0.278 nan 8.250 nan 0.000 0.444 293 N N 0.210 118.977 118.700 0.113 0.000 2.398 293 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 293 N C 0.103 175.779 175.510 0.277 0.000 1.122 293 N CA 0.268 53.422 53.050 0.173 0.000 0.866 293 N CB -0.059 38.463 38.487 0.059 0.000 0.970 293 N HN 0.267 nan 8.380 nan 0.000 0.462 294 H N 1.544 120.817 119.070 0.338 0.000 2.790 294 H HA 0.036 4.591 4.556 -0.000 0.000 0.358 294 H C 0.749 176.292 175.328 0.359 0.000 1.103 294 H CA 0.637 56.921 56.048 0.394 0.000 1.426 294 H CB 1.184 31.267 29.762 0.535 0.000 1.424 294 H HN -0.078 nan 8.280 nan 0.000 0.599 295 K N 2.998 123.230 120.400 -0.279 0.000 2.074 295 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 295 K C 1.921 178.579 176.600 0.096 0.000 1.048 295 K CA 1.881 58.110 56.287 -0.097 0.000 0.926 295 K CB -0.159 32.219 32.500 -0.203 0.000 0.713 295 K HN 0.608 nan 8.250 nan 0.000 0.444 296 W N 0.290 121.615 121.300 0.041 0.000 2.350 296 W HA -0.137 4.522 4.660 -0.000 0.000 0.289 296 W C 0.789 177.179 176.519 -0.214 0.000 1.215 296 W CA 1.276 58.576 57.345 -0.076 0.000 1.236 296 W CB -0.062 29.336 29.460 -0.104 0.000 1.130 296 W HN -0.044 nan 8.180 nan 0.000 0.541 297 F N -0.126 119.972 119.950 0.247 0.000 2.645 297 F HA 0.290 4.816 4.527 -0.000 0.000 0.300 297 F C 2.006 177.820 175.800 0.023 0.000 1.115 297 F CA 0.401 58.445 58.000 0.073 0.000 1.355 297 F CB -0.986 38.248 39.000 0.390 0.000 1.026 297 F HN -0.084 nan 8.300 nan 0.000 0.536 298 A N 0.049 122.942 122.820 0.122 0.000 1.978 298 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 298 A C 2.292 179.877 177.584 0.001 0.000 1.170 298 A CA 2.310 54.392 52.037 0.074 0.000 0.636 298 A CB -1.116 17.899 19.000 0.025 0.000 0.810 298 A HN 0.380 nan 8.150 nan 0.000 0.448 299 T N -3.525 110.977 114.554 -0.085 0.000 3.129 299 T HA 0.116 4.466 4.350 -0.000 0.000 0.251 299 T C 0.593 175.195 174.700 -0.163 0.000 1.117 299 T CA 0.694 62.720 62.100 -0.122 0.000 1.034 299 T CB -0.505 68.264 68.868 -0.165 0.000 0.968 299 T HN 0.193 nan 8.240 nan 0.000 0.526 300 T N 3.594 118.020 114.554 -0.213 0.000 2.779 300 T HA 0.163 4.512 4.350 -0.000 0.000 0.296 300 T C -0.365 174.085 174.700 -0.417 0.000 0.938 300 T CA -0.352 61.498 62.100 -0.418 0.000 1.119 300 T CB 0.752 69.168 68.868 -0.754 0.000 0.891 300 T HN 0.212 nan 8.240 nan 0.000 0.526 301 D N 2.578 122.811 120.400 -0.277 0.000 2.441 301 D HA 0.098 4.737 4.640 -0.000 0.000 0.221 301 D C 0.281 176.524 176.300 -0.094 0.000 1.156 301 D CA -0.523 53.405 54.000 -0.119 0.000 0.896 301 D CB 0.389 41.166 40.800 -0.037 0.000 1.028 301 D HN 0.620 nan 8.370 nan 0.000 0.509 302 W N 2.796 124.124 121.300 0.046 0.000 2.363 302 W HA -0.109 4.551 4.660 -0.000 0.000 0.296 302 W C 2.014 178.582 176.519 0.082 0.000 1.212 302 W CA -0.092 57.285 57.345 0.052 0.000 1.260 302 W CB -0.137 29.333 29.460 0.016 0.000 1.131 302 W HN 0.433 nan 8.180 nan 0.000 0.530 303 I N 0.388 121.116 120.570 0.262 0.000 2.353 303 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 303 I C 2.546 178.773 176.117 0.183 0.000 1.119 303 I CA 1.643 63.053 61.300 0.184 0.000 1.417 303 I CB -1.259 36.805 38.000 0.107 0.000 1.078 303 I HN -0.040 nan 8.210 nan 0.000 0.421 304 A N 0.358 123.258 122.820 0.132 0.000 1.933 304 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 304 A C 2.360 180.036 177.584 0.154 0.000 1.175 304 A CA 1.474 53.575 52.037 0.106 0.000 0.628 304 A CB -0.841 18.199 19.000 0.066 0.000 0.814 304 A HN 0.381 nan 8.150 nan 0.000 0.444 305 I N -2.082 118.597 120.570 0.182 0.000 2.202 305 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 305 I C 2.452 178.813 176.117 0.406 0.000 1.091 305 I CA 1.795 63.250 61.300 0.258 0.000 1.368 305 I CB -0.429 37.642 38.000 0.117 0.000 1.058 305 I HN 0.560 nan 8.210 nan 0.000 0.410 306 Y N 1.726 122.174 120.300 0.246 0.000 2.165 306 Y HA -0.312 4.238 4.550 -0.000 0.000 0.286 306 Y C 2.451 178.294 175.900 -0.095 0.000 1.155 306 Y CA 1.722 59.876 58.100 0.090 0.000 1.164 306 Y CB -0.188 38.247 38.460 -0.041 0.000 0.978 306 Y HN 0.197 nan 8.280 nan 0.000 0.513 307 Q N 0.244 120.002 119.800 -0.070 0.000 2.472 307 Q HA 0.000 4.340 4.340 -0.000 0.000 0.208 307 Q C 0.041 175.911 176.000 -0.217 0.000 0.958 307 Q CA 0.619 56.307 55.803 -0.191 0.000 0.932 307 Q CB 0.095 28.820 28.738 -0.022 0.000 1.007 307 Q HN 0.436 nan 8.270 nan 0.000 0.508 308 R N -0.477 119.920 120.500 -0.171 0.000 3.532 308 R HA -0.203 4.137 4.340 -0.000 0.000 0.284 308 R C 0.146 176.394 176.300 -0.086 0.000 1.140 308 R CA 0.669 56.563 56.100 -0.343 0.000 0.768 308 R CB -1.512 28.388 30.300 -0.667 0.000 1.252 308 R HN 0.197 nan 8.270 nan 0.000 0.454 309 K N 0.034 120.466 120.400 0.054 0.000 2.353 309 K HA 0.147 4.467 4.320 -0.000 0.000 0.195 309 K C 0.459 177.125 176.600 0.109 0.000 1.031 309 K CA 0.198 56.518 56.287 0.056 0.000 1.079 309 K CB 0.908 33.424 32.500 0.026 0.000 0.857 309 K HN -0.054 nan 8.250 nan 0.000 0.535 310 V N 3.581 123.628 119.914 0.223 0.000 2.530 310 V HA -0.004 4.116 4.120 -0.000 0.000 0.282 310 V C 0.069 176.258 176.094 0.157 0.000 1.048 310 V CA -0.629 61.782 62.300 0.184 0.000 0.997 310 V CB 0.873 32.845 31.823 0.248 0.000 0.987 310 V HN 0.314 nan 8.190 nan 0.000 0.477 311 E N 4.308 124.489 120.200 -0.031 0.000 2.324 311 E HA 0.475 4.825 4.350 -0.000 0.000 0.271 311 E C 0.066 176.414 176.600 -0.419 0.000 1.028 311 E CA -0.191 56.126 56.400 -0.139 0.000 0.890 311 E CB 0.819 30.430 29.700 -0.149 0.000 1.004 311 E HN 0.781 nan 8.360 nan 0.000 0.431 312 A N 5.150 127.687 122.820 -0.472 0.000 2.425 312 A HA 0.263 4.583 4.320 -0.000 0.000 0.249 312 A C -1.299 175.799 177.584 -0.811 0.000 1.084 312 A CA -1.127 50.334 52.037 -0.961 0.000 0.781 312 A CB 0.067 18.761 19.000 -0.510 0.000 1.019 312 A HN 0.807 nan 8.150 nan 0.000 0.490 313 P HA 0.051 nan 4.420 nan 0.000 0.231 313 P C -0.199 176.791 177.300 -0.518 0.000 1.168 313 P CA 0.933 63.540 63.100 -0.821 0.000 0.779 313 P CB 0.072 31.042 31.700 -1.218 0.000 0.844 314 F N 0.356 119.947 119.950 -0.599 0.000 2.607 314 F HA 0.500 5.027 4.527 -0.000 0.000 0.322 314 F C -1.661 174.025 175.800 -0.189 0.000 1.176 314 F CA -1.283 56.537 58.000 -0.299 0.000 0.977 314 F CB 1.219 40.128 39.000 -0.152 0.000 1.242 314 F HN -0.430 nan 8.300 nan 0.000 0.465 315 I N 8.208 128.314 120.570 -0.774 0.000 2.382 315 I HA 0.412 4.582 4.170 -0.000 0.000 0.286 315 I C -2.032 173.536 176.117 -0.914 0.000 1.002 315 I CA -2.255 58.647 61.300 -0.662 0.000 1.135 315 I CB 1.267 39.069 38.000 -0.330 0.000 1.288 315 I HN 0.374 nan 8.210 nan 0.000 0.448 316 P HA 0.070 nan 4.420 nan 0.000 0.269 316 P C -0.594 176.611 177.300 -0.159 0.000 1.215 316 P CA -0.651 62.149 63.100 -0.500 0.000 0.780 316 P CB 0.676 32.260 31.700 -0.193 0.000 0.898 317 K N 2.050 122.435 120.400 -0.025 0.000 2.402 317 K HA 0.104 4.424 4.320 -0.000 0.000 0.285 317 K C -0.631 176.035 176.600 0.110 0.000 1.054 317 K CA -0.178 56.136 56.287 0.044 0.000 1.001 317 K CB -0.540 31.997 32.500 0.060 0.000 0.946 317 K HN 0.328 nan 8.250 nan 0.000 0.473 318 F N 4.720 124.654 119.950 -0.025 0.000 2.421 318 F HA 0.166 4.692 4.527 -0.000 0.000 0.358 318 F C 0.217 176.024 175.800 0.012 0.000 1.115 318 F CA 0.064 58.060 58.000 -0.006 0.000 1.160 318 F CB 0.603 39.592 39.000 -0.019 0.000 1.123 318 F HN 0.533 nan 8.300 nan 0.000 0.508 319 K N 4.931 125.017 120.400 -0.523 0.000 2.646 319 K HA 0.434 4.754 4.320 -0.000 0.000 0.206 319 K C -0.073 176.176 176.600 -0.586 0.000 1.069 319 K CA -0.036 56.008 56.287 -0.405 0.000 1.067 319 K CB 0.720 33.119 32.500 -0.167 0.000 0.807 319 K HN 0.907 nan 8.250 nan 0.000 0.482 320 G N 1.921 109.949 108.800 -1.287 0.000 2.497 320 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 320 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 320 G C -2.580 171.979 174.900 -0.568 0.000 1.288 320 G CA -0.973 43.630 45.100 -0.828 0.000 0.899 320 G HN -0.080 nan 8.290 nan 0.000 0.608 321 P HA 0.112 nan 4.420 nan 0.000 0.225 321 P C 1.339 178.591 177.300 -0.079 0.000 1.156 321 P CA 1.759 64.909 63.100 0.083 0.000 0.787 321 P CB 0.218 32.018 31.700 0.167 0.000 0.802 322 G N -0.452 108.117 108.800 -0.386 0.000 3.690 322 G HA2 0.062 4.022 3.960 -0.000 0.000 0.283 322 G HA3 0.062 4.022 3.960 -0.000 0.000 0.283 322 G C -0.400 174.396 174.900 -0.174 0.000 1.057 322 G CA -0.051 44.695 45.100 -0.589 0.000 0.821 322 G HN 0.167 nan 8.290 nan 0.000 0.526 323 D N 0.319 120.704 120.400 -0.025 0.000 2.302 323 D HA 0.393 5.033 4.640 -0.000 0.000 0.248 323 D C 1.209 177.646 176.300 0.227 0.000 1.094 323 D CA 0.160 54.182 54.000 0.037 0.000 0.897 323 D CB 1.247 42.020 40.800 -0.044 0.000 1.200 323 D HN 0.017 nan 8.370 nan 0.000 0.429 324 T N -0.925 113.758 114.554 0.215 0.000 3.442 324 T HA 0.124 4.474 4.350 -0.000 0.000 0.295 324 T C 1.179 176.086 174.700 0.346 0.000 1.007 324 T CA 0.138 62.466 62.100 0.379 0.000 0.962 324 T CB -0.460 68.541 68.868 0.221 0.000 1.187 324 T HN 0.234 nan 8.240 nan 0.000 0.490 325 S N 1.374 117.208 115.700 0.223 0.000 2.453 325 S HA -0.015 4.455 4.470 -0.000 0.000 0.231 325 S C 1.565 176.231 174.600 0.110 0.000 1.005 325 S CA 0.197 58.480 58.200 0.139 0.000 0.949 325 S CB -0.512 62.739 63.200 0.084 0.000 0.774 325 S HN 0.510 nan 8.310 nan 0.000 0.510 326 N N 0.611 119.370 118.700 0.097 0.000 2.461 326 N HA 0.230 4.970 4.740 -0.000 0.000 0.188 326 N C -0.969 174.348 175.510 -0.323 0.000 1.134 326 N CA 0.343 53.319 53.050 -0.125 0.000 0.878 326 N CB 0.006 38.386 38.487 -0.178 0.000 0.972 326 N HN 0.430 nan 8.380 nan 0.000 0.456 327 F N 0.726 120.747 119.950 0.119 0.000 2.508 327 F HA 0.293 4.820 4.527 -0.000 0.000 0.325 327 F C 0.860 176.727 175.800 0.111 0.000 1.090 327 F CA -1.157 56.933 58.000 0.149 0.000 0.945 327 F CB 1.191 40.316 39.000 0.208 0.000 1.156 327 F HN -0.252 nan 8.300 nan 0.000 0.463 328 D N 1.477 122.037 120.400 0.267 0.000 2.361 328 D HA 0.054 4.694 4.640 -0.000 0.000 0.239 328 D C -0.654 175.613 176.300 -0.054 0.000 1.200 328 D CA 0.301 54.314 54.000 0.022 0.000 0.915 328 D CB 0.759 41.473 40.800 -0.144 0.000 1.170 328 D HN 0.435 nan 8.370 nan 0.000 0.444 329 D N 0.381 120.642 120.400 -0.232 0.000 2.163 329 D HA 0.305 4.945 4.640 -0.000 0.000 0.248 329 D C -0.516 175.543 176.300 -0.402 0.000 1.035 329 D CA -0.092 53.819 54.000 -0.147 0.000 0.872 329 D CB 1.003 41.773 40.800 -0.050 0.000 1.183 329 D HN 0.246 nan 8.370 nan 0.000 0.445 330 Y N -0.113 120.208 120.300 0.035 0.000 2.512 330 Y HA 0.163 4.713 4.550 -0.000 0.000 0.348 330 Y C 0.627 176.537 175.900 0.015 0.000 0.990 330 Y CA -1.214 56.900 58.100 0.022 0.000 1.033 330 Y CB 1.473 39.942 38.460 0.015 0.000 1.259 330 Y HN 0.291 nan 8.280 nan 0.000 0.461 331 E N 1.782 122.074 120.200 0.153 0.000 2.366 331 E HA 0.193 4.543 4.350 -0.000 0.000 0.266 331 E C -1.049 175.601 176.600 0.084 0.000 1.051 331 E CA -0.612 55.841 56.400 0.089 0.000 0.884 331 E CB 0.781 30.517 29.700 0.061 0.000 1.006 331 E HN 0.416 nan 8.360 nan 0.000 0.417 332 E N 3.250 123.484 120.200 0.058 0.000 2.081 332 E HA 0.202 4.552 4.350 -0.000 0.000 0.276 332 E C -1.022 175.597 176.600 0.031 0.000 0.950 332 E CA -0.480 55.947 56.400 0.045 0.000 0.776 332 E CB 1.361 31.084 29.700 0.040 0.000 1.094 332 E HN 0.489 nan 8.360 nan 0.000 0.402 333 E N 1.860 122.075 120.200 0.024 0.000 2.191 333 E HA 0.156 4.505 4.350 -0.000 0.000 0.278 333 E C -0.318 176.292 176.600 0.016 0.000 0.972 333 E CA -0.600 55.811 56.400 0.018 0.000 0.804 333 E CB 1.144 30.852 29.700 0.013 0.000 1.110 333 E HN 0.155 nan 8.360 nan 0.000 0.394 334 E N 1.969 122.180 120.200 0.017 0.000 2.392 334 E HA 0.047 4.397 4.350 -0.000 0.000 0.264 334 E C 0.079 176.691 176.600 0.021 0.000 1.024 334 E CA -0.042 56.370 56.400 0.020 0.000 0.903 334 E CB 0.597 30.309 29.700 0.020 0.000 0.963 334 E HN 0.369 nan 8.360 nan 0.000 0.432 335 I N 3.911 124.499 120.570 0.030 0.000 2.347 335 I HA 0.029 4.199 4.170 -0.000 0.000 0.294 335 I C 0.834 176.977 176.117 0.044 0.000 1.090 335 I CA -0.021 61.304 61.300 0.042 0.000 1.314 335 I CB -0.307 37.740 38.000 0.077 0.000 1.423 335 I HN 0.234 nan 8.210 nan 0.000 0.503 336 R N 6.005 126.525 120.500 0.032 0.000 2.229 336 R HA 0.679 5.019 4.340 -0.000 0.000 0.332 336 R C -0.802 175.519 176.300 0.035 0.000 0.989 336 R CA -0.597 55.522 56.100 0.031 0.000 0.842 336 R CB 1.078 31.390 30.300 0.020 0.000 1.119 336 R HN 0.211 nan 8.270 nan 0.000 0.456 340 N N 2.743 121.459 118.700 0.026 0.000 2.430 340 N HA 0.250 4.990 4.740 -0.000 0.000 0.292 340 N C -0.388 175.140 175.510 0.031 0.000 1.051 340 N CA -0.376 52.691 53.050 0.027 0.000 0.917 340 N CB 1.816 40.317 38.487 0.023 0.000 1.164 340 N HN 0.184 nan 8.380 nan 0.000 0.484 341 E N 1.505 121.727 120.200 0.036 0.000 2.366 341 E HA 0.007 4.357 4.350 -0.000 0.000 0.266 341 E C -0.841 175.783 176.600 0.040 0.000 1.015 341 E CA 0.001 56.426 56.400 0.041 0.000 0.906 341 E CB 0.470 30.200 29.700 0.050 0.000 0.979 341 E HN 0.141 nan 8.360 nan 0.000 0.443 342 K N 2.537 122.959 120.400 0.036 0.000 2.159 342 K HA 0.254 4.574 4.320 -0.000 0.000 0.266 342 K C -0.558 176.092 176.600 0.084 0.000 0.975 342 K CA -0.347 55.966 56.287 0.043 0.000 0.865 342 K CB 1.187 33.698 32.500 0.019 0.000 1.087 342 K HN 0.664 nan 8.250 nan 0.000 0.446 343 C N 2.418 121.782 119.300 0.108 0.000 4.235 343 C HA -0.135 4.324 4.460 -0.000 0.000 0.301 343 C C 1.822 176.935 174.990 0.205 0.000 1.409 343 C CA 0.569 59.695 59.018 0.180 0.000 2.024 343 C CB -2.359 25.607 27.740 0.378 0.000 1.286 343 C HN 1.097 nan 8.230 nan 0.000 0.746 344 G N 1.586 110.457 108.800 0.119 0.000 2.446 344 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 344 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 344 G C 1.553 176.506 174.900 0.088 0.000 1.168 344 G CA 1.154 46.319 45.100 0.109 0.000 0.771 344 G HN 0.799 nan 8.290 nan 0.000 0.551 345 K N 0.630 121.053 120.400 0.039 0.000 2.103 345 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 345 K C 2.030 178.591 176.600 -0.064 0.000 1.052 345 K CA 1.470 57.755 56.287 -0.004 0.000 0.945 345 K CB -0.305 32.183 32.500 -0.019 0.000 0.722 345 K HN 0.240 nan 8.250 nan 0.000 0.443 346 E N 0.575 120.689 120.200 -0.142 0.000 2.110 346 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 346 E C 0.603 176.858 176.600 -0.574 0.000 0.988 346 E CA 1.233 57.376 56.400 -0.428 0.000 0.804 346 E CB -0.162 29.139 29.700 -0.665 0.000 0.745 346 E HN 0.368 nan 8.360 nan 0.000 0.458 347 F N -0.495 119.456 119.950 0.003 0.000 2.850 347 F HA 0.300 4.827 4.527 -0.000 0.000 0.306 347 F C 1.659 177.510 175.800 0.085 0.000 1.162 347 F CA -0.303 57.715 58.000 0.031 0.000 1.327 347 F CB 0.372 39.342 39.000 -0.050 0.000 0.953 347 F HN -0.112 nan 8.300 nan 0.000 0.507 348 S N 0.961 116.748 115.700 0.144 0.000 2.383 348 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 348 S C 2.044 176.721 174.600 0.130 0.000 1.026 348 S CA 1.936 60.208 58.200 0.121 0.000 0.981 348 S CB -0.131 63.102 63.200 0.055 0.000 0.818 348 S HN 0.681 nan 8.310 nan 0.000 0.472 349 E N -0.811 119.459 120.200 0.117 0.000 2.489 349 E HA 0.085 4.434 4.350 -0.000 0.000 0.193 349 E C 0.662 177.334 176.600 0.120 0.000 1.057 349 E CA -0.349 56.098 56.400 0.079 0.000 0.866 349 E CB -0.232 29.480 29.700 0.019 0.000 0.916 349 E HN 0.539 nan 8.360 nan 0.000 0.500 350 F N 0.000 120.001 119.950 0.084 0.000 2.286 350 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 350 F CA 0.000 58.058 58.000 0.097 0.000 1.383 350 F CB 0.000 39.092 39.000 0.153 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574