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 1ot3_1_B DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQXXXXXCK VLVLDAD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.720 174.700 0.034 0.000 1.109 12 T CA 0.000 62.109 62.100 0.015 0.000 1.349 12 T CB 0.000 68.882 68.868 0.023 0.000 0.612 13 K N 1.940 122.357 120.400 0.029 0.000 2.451 13 K HA 0.194 4.513 4.320 -0.001 0.000 0.280 13 K C 0.065 176.730 176.600 0.109 0.000 1.020 13 K CA -0.654 55.669 56.287 0.060 0.000 1.008 13 K CB 0.406 32.944 32.500 0.064 0.000 0.917 13 K HN 0.566 nan 8.250 nan 0.000 0.478 14 Y N 2.269 122.574 120.300 0.009 0.000 2.810 14 Y HA -0.075 4.475 4.550 0.001 0.000 0.332 14 Y C 0.556 176.484 175.900 0.048 0.000 1.243 14 Y CA 0.907 59.021 58.100 0.023 0.000 1.537 14 Y CB -0.082 38.391 38.460 0.021 0.000 1.265 14 Y HN 0.870 nan 8.280 nan 0.000 0.572 15 A N 4.721 127.292 122.820 -0.416 0.000 2.740 15 A HA -0.174 4.145 4.320 -0.001 0.000 0.291 15 A C 0.903 178.449 177.584 -0.064 0.000 1.432 15 A CA 0.686 52.530 52.037 -0.321 0.000 0.728 15 A CB -1.892 16.893 19.000 -0.357 0.000 1.091 15 A HN 0.804 nan 8.150 nan 0.000 0.431 16 E N 0.465 120.618 120.200 -0.079 0.000 2.546 16 E HA 0.176 4.525 4.350 -0.001 0.000 0.307 16 E C 1.649 178.179 176.600 -0.116 0.000 0.688 16 E CA 0.837 57.168 56.400 -0.115 0.000 1.855 16 E CB -0.395 29.248 29.700 -0.095 0.000 1.494 16 E HN 1.101 nan 8.360 nan 0.000 0.550 17 G N 0.891 109.635 108.800 -0.093 0.000 2.852 17 G HA2 0.177 4.136 3.960 -0.001 0.000 0.280 17 G HA3 0.177 4.136 3.960 -0.001 0.000 0.280 17 G C -0.087 174.794 174.900 -0.031 0.000 0.731 17 G CA 0.423 45.486 45.100 -0.061 0.000 2.037 17 G HN 0.281 nan 8.290 nan 0.000 0.560 18 T N -1.692 112.853 114.554 -0.016 0.000 3.622 18 T HA 0.170 4.519 4.350 -0.001 0.000 0.312 18 T C 0.039 174.747 174.700 0.014 0.000 0.888 18 T CA -0.362 61.732 62.100 -0.010 0.000 0.957 18 T CB 0.490 69.334 68.868 -0.040 0.000 1.200 18 T HN 0.285 nan 8.240 nan 0.000 0.633 19 Q N 2.829 122.657 119.800 0.048 0.000 2.341 19 Q HA 0.448 4.788 4.340 -0.001 0.000 0.268 19 Q C -2.575 173.476 176.000 0.085 0.000 1.013 19 Q CA -1.773 54.074 55.803 0.074 0.000 0.798 19 Q CB 2.815 31.628 28.738 0.125 0.000 1.253 19 Q HN 0.271 nan 8.270 nan 0.000 0.457 20 P HA 0.197 nan 4.420 nan 0.000 0.297 20 P C -0.187 177.199 177.300 0.143 0.000 1.303 20 P CA -0.647 62.523 63.100 0.116 0.000 0.753 20 P CB 0.607 32.373 31.700 0.109 0.000 1.281 21 F N 0.609 120.589 119.950 0.050 0.000 2.612 21 F HA 0.046 4.573 4.527 -0.001 0.000 0.389 21 F C 0.132 175.962 175.800 0.049 0.000 1.055 21 F CA 1.140 59.172 58.000 0.053 0.000 1.232 21 F CB -0.155 38.874 39.000 0.048 0.000 1.044 21 F HN 0.049 nan 8.300 nan 0.000 0.560 22 T N 6.287 120.621 114.554 -0.367 0.000 2.797 22 T HA 0.528 4.878 4.350 -0.001 0.000 0.279 22 T C -0.733 173.819 174.700 -0.247 0.000 0.991 22 T CA -0.632 61.355 62.100 -0.187 0.000 0.979 22 T CB 1.374 70.192 68.868 -0.083 0.000 0.943 22 T HN 0.309 nan 8.240 nan 0.000 0.444 23 V N 4.860 124.733 119.914 -0.069 0.000 2.398 23 V HA 0.457 4.577 4.120 -0.001 0.000 0.286 23 V C -0.250 175.847 176.094 0.006 0.000 1.026 23 V CA -0.854 61.440 62.300 -0.010 0.000 0.868 23 V CB 1.389 33.251 31.823 0.066 0.000 0.982 23 V HN 0.731 nan 8.190 nan 0.000 0.443 24 L N 5.758 127.007 121.223 0.043 0.000 2.276 24 L HA 0.512 4.851 4.340 -0.001 0.000 0.286 24 L C -0.570 176.358 176.870 0.096 0.000 1.024 24 L CA -0.579 54.315 54.840 0.091 0.000 0.826 24 L CB 1.406 43.569 42.059 0.173 0.000 1.211 24 L HN 0.441 nan 8.230 nan 0.000 0.422 25 I N 3.379 124.006 120.570 0.097 0.000 2.322 25 I HA 0.269 4.439 4.170 -0.001 0.000 0.292 25 I C 0.395 176.606 176.117 0.156 0.000 1.060 25 I CA -0.091 61.275 61.300 0.109 0.000 1.309 25 I CB 0.473 38.545 38.000 0.120 0.000 1.415 25 I HN 0.561 nan 8.210 nan 0.000 0.492 26 E N 4.195 124.498 120.200 0.172 0.000 2.281 26 E HA 0.875 5.224 4.350 -0.001 0.000 0.262 26 E C 0.067 176.850 176.600 0.305 0.000 0.933 26 E CA -0.739 55.825 56.400 0.274 0.000 0.809 26 E CB 2.978 32.806 29.700 0.213 0.000 1.242 26 E HN 0.796 nan 8.360 nan 0.000 0.418 27 G N 1.015 110.019 108.800 0.340 0.000 2.340 27 G HA2 0.003 3.963 3.960 -0.001 0.000 0.300 27 G HA3 0.003 3.963 3.960 -0.001 0.000 0.300 27 G C -0.792 174.102 174.900 -0.010 0.000 1.488 27 G CA -0.884 44.322 45.100 0.176 0.000 0.878 27 G HN 0.322 nan 8.290 nan 0.000 0.618 28 N N -0.871 117.747 118.700 -0.138 0.000 2.294 28 N HA 0.267 5.007 4.740 -0.001 0.000 0.248 28 N C 0.497 176.091 175.510 0.140 0.000 1.300 28 N CA -0.265 52.734 53.050 -0.084 0.000 0.925 28 N CB 0.451 38.926 38.487 -0.021 0.000 1.188 28 N HN 0.424 nan 8.380 nan 0.000 0.512 29 I N 0.495 121.197 120.570 0.220 0.000 2.517 29 I HA 0.098 4.268 4.170 -0.001 0.000 0.285 29 I C 1.323 177.537 176.117 0.161 0.000 1.106 29 I CA 0.339 61.795 61.300 0.260 0.000 1.402 29 I CB 0.455 38.658 38.000 0.339 0.000 1.399 29 I HN 0.768 nan 8.210 nan 0.000 0.535 30 G N 4.050 112.927 108.800 0.128 0.000 2.171 30 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.238 30 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.238 30 G C 0.554 175.489 174.900 0.058 0.000 1.039 30 G CA 0.340 45.487 45.100 0.077 0.000 0.759 30 G HN 0.771 nan 8.290 nan 0.000 0.501 31 S N -0.867 114.871 115.700 0.063 0.000 2.557 31 S HA 0.476 4.945 4.470 -0.001 0.000 0.223 31 S C 1.758 176.369 174.600 0.018 0.000 0.969 31 S CA 0.814 59.032 58.200 0.029 0.000 0.927 31 S CB 0.686 63.900 63.200 0.023 0.000 0.806 31 S HN 2.276 nan 8.310 nan 0.000 0.489 32 G N 1.718 110.543 108.800 0.041 0.000 2.212 32 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.255 32 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.255 32 G C 0.548 175.493 174.900 0.074 0.000 1.062 32 G CA 0.396 45.525 45.100 0.048 0.000 0.815 32 G HN 0.504 nan 8.290 nan 0.000 0.497 33 K N -0.904 119.547 120.400 0.085 0.000 2.116 33 K HA 0.007 4.327 4.320 -0.001 0.000 0.203 33 K C 2.617 179.295 176.600 0.131 0.000 1.052 33 K CA 1.490 57.848 56.287 0.118 0.000 0.952 33 K CB -0.088 32.484 32.500 0.120 0.000 0.729 33 K HN 0.373 nan 8.250 nan 0.000 0.446 34 T N 0.726 115.331 114.554 0.086 0.000 2.701 34 T HA -0.110 4.240 4.350 -0.001 0.000 0.263 34 T C 1.913 176.627 174.700 0.023 0.000 1.040 34 T CA 1.741 63.873 62.100 0.052 0.000 1.147 34 T CB -0.355 68.536 68.868 0.038 0.000 0.865 34 T HN 0.221 nan 8.240 nan 0.000 0.426 35 T N 1.126 115.691 114.554 0.019 0.000 2.720 35 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 35 T C 1.625 176.219 174.700 -0.177 0.000 1.037 35 T CA 1.313 63.391 62.100 -0.037 0.000 1.144 35 T CB -0.548 68.325 68.868 0.008 0.000 0.864 35 T HN 0.417 nan 8.240 nan 0.000 0.444 36 Y N 1.621 121.799 120.300 -0.203 0.000 2.097 36 Y HA -0.082 4.467 4.550 -0.001 0.000 0.282 36 Y C 2.049 177.810 175.900 -0.231 0.000 1.152 36 Y CA 1.175 59.112 58.100 -0.271 0.000 1.136 36 Y CB -0.580 37.857 38.460 -0.038 0.000 0.975 36 Y HN 0.101 nan 8.280 nan 0.000 0.498 37 L N 0.583 121.825 121.223 0.032 0.000 2.353 37 L HA -0.228 4.111 4.340 -0.001 0.000 0.220 37 L C 1.970 178.881 176.870 0.068 0.000 1.133 37 L CA 0.777 55.683 54.840 0.110 0.000 0.798 37 L CB -0.527 41.587 42.059 0.091 0.000 0.922 37 L HN 0.348 nan 8.230 nan 0.000 0.445 38 N N -0.745 117.884 118.700 -0.117 0.000 2.381 38 N HA -0.168 4.571 4.740 -0.001 0.000 0.182 38 N C 1.565 177.038 175.510 -0.061 0.000 1.025 38 N CA 0.831 53.835 53.050 -0.075 0.000 0.888 38 N CB -0.080 38.358 38.487 -0.082 0.000 0.965 38 N HN 0.437 nan 8.380 nan 0.000 0.438 39 H N -0.784 118.160 119.070 -0.210 0.000 2.491 39 H HA -0.026 4.529 4.556 -0.001 0.000 0.290 39 H C 1.200 176.165 175.328 -0.605 0.000 1.050 39 H CA 0.622 56.398 56.048 -0.453 0.000 1.309 39 H CB -0.347 28.979 29.762 -0.726 0.000 1.392 39 H HN 0.292 nan 8.280 nan 0.000 0.554 40 F N 0.257 120.075 119.950 -0.220 0.000 2.776 40 F HA 0.089 4.615 4.527 -0.000 0.000 0.300 40 F C 2.212 177.982 175.800 -0.051 0.000 1.116 40 F CA 0.086 57.924 58.000 -0.271 0.000 1.375 40 F CB 0.144 39.023 39.000 -0.202 0.000 1.109 40 F HN 0.023 nan 8.300 nan 0.000 0.585 41 E N 2.151 122.429 120.200 0.130 0.000 2.284 41 E HA -0.245 4.104 4.350 -0.001 0.000 0.200 41 E C 1.560 178.245 176.600 0.141 0.000 1.008 41 E CA 1.327 57.794 56.400 0.112 0.000 0.829 41 E CB -0.281 29.458 29.700 0.065 0.000 0.744 41 E HN 0.517 nan 8.360 nan 0.000 0.491 42 K N -1.586 118.935 120.400 0.202 0.000 2.498 42 K HA 0.060 4.379 4.320 -0.001 0.000 0.207 42 K C -0.131 176.719 176.600 0.417 0.000 1.033 42 K CA -0.105 56.332 56.287 0.249 0.000 1.138 42 K CB 0.226 32.852 32.500 0.209 0.000 0.860 42 K HN 0.009 nan 8.250 nan 0.000 0.490 43 Y N 1.045 121.387 120.300 0.071 0.000 2.612 43 Y HA 0.287 4.836 4.550 -0.001 0.000 0.250 43 Y C 1.105 177.049 175.900 0.074 0.000 1.175 43 Y CA -1.152 56.997 58.100 0.081 0.000 1.205 43 Y CB 0.713 39.259 38.460 0.144 0.000 1.201 43 Y HN -0.039 nan 8.280 nan 0.000 0.532 44 K N 0.555 121.072 120.400 0.194 0.000 2.089 44 K HA -0.200 4.119 4.320 -0.001 0.000 0.210 44 K C 1.016 177.661 176.600 0.076 0.000 1.048 44 K CA 1.299 57.654 56.287 0.113 0.000 0.926 44 K CB -0.427 32.120 32.500 0.077 0.000 0.714 44 K HN 0.470 nan 8.250 nan 0.000 0.448 45 N N 0.999 119.730 118.700 0.051 0.000 2.635 45 N HA -0.130 4.609 4.740 -0.001 0.000 0.191 45 N C 0.327 175.845 175.510 0.012 0.000 1.155 45 N CA 1.068 54.127 53.050 0.016 0.000 0.927 45 N CB 0.109 38.588 38.487 -0.014 0.000 0.976 45 N HN 0.312 nan 8.380 nan 0.000 0.448 46 D N -0.837 119.588 120.400 0.041 0.000 2.218 46 D HA 0.313 4.952 4.640 -0.001 0.000 0.307 46 D C 0.031 176.384 176.300 0.089 0.000 1.086 46 D CA 0.049 54.076 54.000 0.045 0.000 0.886 46 D CB 1.356 42.162 40.800 0.011 0.000 1.645 46 D HN 0.023 nan 8.370 nan 0.000 0.523 47 I N 0.468 121.118 120.570 0.134 0.000 2.693 47 I HA 0.316 4.486 4.170 -0.001 0.000 0.303 47 I C -0.375 175.789 176.117 0.079 0.000 1.025 47 I CA -1.137 60.238 61.300 0.125 0.000 1.086 47 I CB 2.412 40.523 38.000 0.186 0.000 1.268 47 I HN -0.050 nan 8.210 nan 0.000 0.440 48 C N 6.934 126.260 119.300 0.044 0.000 2.192 48 C HA 0.385 4.845 4.460 -0.001 0.000 0.337 48 C C -0.137 174.840 174.990 -0.021 0.000 1.103 48 C CA -0.502 58.524 59.018 0.013 0.000 1.581 48 C CB -1.077 26.668 27.740 0.007 0.000 2.070 48 C HN 0.558 nan 8.230 nan 0.000 0.485 49 L N 7.767 128.978 121.223 -0.020 0.000 2.257 49 L HA 0.525 4.865 4.340 -0.001 0.000 0.290 49 L C -0.675 176.158 176.870 -0.061 0.000 1.044 49 L CA 0.028 54.832 54.840 -0.059 0.000 0.810 49 L CB 1.085 43.130 42.059 -0.022 0.000 1.193 49 L HN 0.685 nan 8.230 nan 0.000 0.425 50 L N 5.270 126.440 121.223 -0.088 0.000 2.318 50 L HA 0.327 4.667 4.340 -0.001 0.000 0.277 50 L C 0.668 177.477 176.870 -0.102 0.000 1.008 50 L CA -0.479 54.303 54.840 -0.096 0.000 0.846 50 L CB 1.789 43.779 42.059 -0.115 0.000 1.220 50 L HN 0.615 nan 8.230 nan 0.000 0.423 51 T N -1.206 113.291 114.554 -0.095 0.000 2.816 51 T HA 0.222 4.571 4.350 -0.001 0.000 0.282 51 T C 0.240 174.851 174.700 -0.149 0.000 0.993 51 T CA -0.807 61.237 62.100 -0.093 0.000 0.994 51 T CB 1.182 70.005 68.868 -0.075 0.000 1.025 51 T HN 0.447 nan 8.240 nan 0.000 0.529 52 E N 1.959 122.068 120.200 -0.152 0.000 2.465 52 E HA 0.051 4.401 4.350 -0.001 0.000 0.260 52 E C -1.834 174.471 176.600 -0.493 0.000 0.980 52 E CA -1.418 54.817 56.400 -0.275 0.000 0.927 52 E CB 0.329 29.911 29.700 -0.197 0.000 0.934 52 E HN 0.432 nan 8.360 nan 0.000 0.459 53 P HA -0.070 nan 4.420 nan 0.000 0.286 53 P C 0.536 177.065 177.300 -1.285 0.000 1.577 53 P CA 0.169 62.770 63.100 -0.832 0.000 0.805 53 P CB -0.029 31.241 31.700 -0.716 0.000 1.706 54 V N -0.701 118.627 119.914 -0.977 0.000 2.380 54 V HA -0.258 3.861 4.120 -0.001 0.000 0.251 54 V C 2.333 178.297 176.094 -0.218 0.000 1.063 54 V CA 1.710 63.672 62.300 -0.563 0.000 1.055 54 V CB -0.787 30.926 31.823 -0.183 0.000 0.657 54 V HN 0.252 nan 8.190 nan 0.000 0.455 55 E N 0.486 120.561 120.200 -0.208 0.000 2.072 55 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 55 E C 2.275 178.863 176.600 -0.019 0.000 0.985 55 E CA 1.047 57.403 56.400 -0.074 0.000 0.801 55 E CB -0.233 29.423 29.700 -0.073 0.000 0.750 55 E HN 0.614 nan 8.360 nan 0.000 0.452 56 K N -0.258 120.094 120.400 -0.080 0.000 2.097 56 K HA -0.133 4.187 4.320 -0.001 0.000 0.206 56 K C 1.956 178.777 176.600 0.367 0.000 1.049 56 K CA 1.030 57.379 56.287 0.103 0.000 0.933 56 K CB -0.112 32.431 32.500 0.072 0.000 0.717 56 K HN 0.201 nan 8.250 nan 0.000 0.442 57 W N 1.221 122.656 121.300 0.224 0.000 2.425 57 W HA -0.010 4.649 4.660 -0.002 0.000 0.277 57 W C 1.646 178.265 176.519 0.166 0.000 1.231 57 W CA 0.396 57.908 57.345 0.278 0.000 1.248 57 W CB -0.505 29.128 29.460 0.289 0.000 1.117 57 W HN 0.073 nan 8.180 nan 0.000 0.568 58 R N -0.269 120.410 120.500 0.298 0.000 2.246 58 R HA -0.023 4.316 4.340 -0.001 0.000 0.199 58 R C 0.286 176.638 176.300 0.085 0.000 0.984 58 R CA 0.463 56.658 56.100 0.159 0.000 1.015 58 R CB -0.175 30.189 30.300 0.107 0.000 0.930 58 R HN -0.101 nan 8.270 nan 0.000 0.475 59 N N 0.466 119.221 118.700 0.090 0.000 2.762 59 N HA 0.066 4.806 4.740 -0.001 0.000 0.252 59 N C -1.403 174.117 175.510 0.016 0.000 1.269 59 N CA -0.192 52.879 53.050 0.036 0.000 0.799 59 N CB 1.250 39.754 38.487 0.028 0.000 1.173 59 N HN -0.241 nan 8.380 nan 0.000 0.516 60 V N 3.155 123.041 119.914 -0.047 0.000 2.174 60 V HA 0.231 4.350 4.120 -0.001 0.000 0.259 60 V C 0.584 176.610 176.094 -0.113 0.000 1.261 60 V CA -0.562 61.638 62.300 -0.166 0.000 1.137 60 V CB -0.771 30.857 31.823 -0.325 0.000 1.290 60 V HN 0.709 nan 8.190 nan 0.000 0.486 61 N N 3.056 121.720 118.700 -0.061 0.000 2.725 61 N HA -0.221 4.518 4.740 -0.001 0.000 0.249 61 N C 1.118 176.608 175.510 -0.034 0.000 1.103 61 N CA 1.714 54.740 53.050 -0.039 0.000 0.707 61 N CB -0.978 37.482 38.487 -0.044 0.000 1.043 61 N HN 1.056 nan 8.380 nan 0.000 0.553 62 G N -3.670 105.110 108.800 -0.034 0.000 2.352 62 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.204 62 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.204 62 G C -0.050 174.822 174.900 -0.046 0.000 1.004 62 G CA -0.124 44.957 45.100 -0.032 0.000 0.648 62 G HN 0.484 nan 8.290 nan 0.000 0.491 63 V N 1.910 121.785 119.914 -0.066 0.000 2.567 63 V HA 0.586 4.706 4.120 -0.001 0.000 0.289 63 V C 0.199 176.235 176.094 -0.097 0.000 1.049 63 V CA -0.614 61.625 62.300 -0.101 0.000 0.969 63 V CB 1.733 33.482 31.823 -0.123 0.000 0.995 63 V HN 0.362 nan 8.190 nan 0.000 0.471 64 N N 3.663 122.288 118.700 -0.126 0.000 2.817 64 N HA 0.300 5.039 4.740 -0.001 0.000 0.234 64 N C 0.695 176.114 175.510 -0.150 0.000 1.066 64 N CA -0.181 52.822 53.050 -0.078 0.000 0.926 64 N CB 0.760 39.208 38.487 -0.066 0.000 1.176 64 N HN 0.678 nan 8.380 nan 0.000 0.506 65 L N 1.737 122.919 121.223 -0.068 0.000 2.131 65 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 65 L C 1.992 178.771 176.870 -0.152 0.000 1.092 65 L CA 0.714 55.517 54.840 -0.063 0.000 0.759 65 L CB -0.202 41.989 42.059 0.219 0.000 0.903 65 L HN 0.417 nan 8.230 nan 0.000 0.435 66 L N 0.233 121.439 121.223 -0.029 0.000 2.017 66 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 66 L C 2.523 179.251 176.870 -0.236 0.000 1.073 66 L CA 1.856 56.546 54.840 -0.250 0.000 0.745 66 L CB -0.446 41.718 42.059 0.175 0.000 0.894 66 L HN 0.247 nan 8.230 nan 0.000 0.432 67 E N -0.747 119.388 120.200 -0.109 0.000 2.106 67 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 67 E C 2.235 178.727 176.600 -0.179 0.000 0.984 67 E CA 1.162 57.516 56.400 -0.077 0.000 0.806 67 E CB -0.123 29.532 29.700 -0.074 0.000 0.750 67 E HN 0.588 nan 8.360 nan 0.000 0.458 68 L N 0.634 121.642 121.223 -0.359 0.000 2.056 68 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 68 L C 2.838 179.507 176.870 -0.335 0.000 1.078 68 L CA 0.879 55.386 54.840 -0.555 0.000 0.749 68 L CB -0.473 40.817 42.059 -1.282 0.000 0.901 68 L HN 0.357 nan 8.230 nan 0.000 0.433 69 M N -0.518 118.865 119.600 -0.361 0.000 2.108 69 M HA -0.276 4.203 4.480 -0.001 0.000 0.261 69 M C 2.250 178.391 176.300 -0.265 0.000 1.066 69 M CA 2.088 57.202 55.300 -0.310 0.000 1.107 69 M CB -0.639 31.482 32.600 -0.798 0.000 1.356 69 M HN 0.182 nan 8.290 nan 0.000 0.406 70 Y N -0.037 120.129 120.300 -0.224 0.000 2.373 70 Y HA -0.168 4.381 4.550 -0.000 0.000 0.293 70 Y C 2.476 178.314 175.900 -0.102 0.000 1.129 70 Y CA 1.179 59.182 58.100 -0.161 0.000 1.226 70 Y CB -0.083 38.282 38.460 -0.159 0.000 1.000 70 Y HN 0.265 nan 8.280 nan 0.000 0.549 71 K N -0.241 120.191 120.400 0.055 0.000 2.400 71 K HA -0.073 4.247 4.320 -0.001 0.000 0.194 71 K C -0.538 176.100 176.600 0.062 0.000 1.033 71 K CA 0.879 57.188 56.287 0.036 0.000 1.021 71 K CB 0.435 32.932 32.500 -0.006 0.000 0.808 71 K HN 0.051 nan 8.250 nan 0.000 0.505 72 D N -1.106 119.350 120.400 0.094 0.000 2.914 72 D HA 0.106 4.745 4.640 -0.001 0.000 0.236 72 D C -2.422 173.981 176.300 0.172 0.000 1.405 72 D CA -1.117 52.972 54.000 0.148 0.000 0.900 72 D CB 0.974 41.910 40.800 0.226 0.000 1.518 72 D HN -0.190 nan 8.370 nan 0.000 0.548 73 P HA -0.176 nan 4.420 nan 0.000 0.214 73 P C 1.130 178.475 177.300 0.075 0.000 1.169 73 P CA 1.426 64.565 63.100 0.066 0.000 0.908 73 P CB 0.266 31.991 31.700 0.041 0.000 0.791 74 K N -0.568 119.864 120.400 0.053 0.000 2.366 74 K HA -0.206 4.113 4.320 -0.001 0.000 0.202 74 K C 2.058 178.644 176.600 -0.024 0.000 1.045 74 K CA 1.237 57.539 56.287 0.025 0.000 0.934 74 K CB -0.180 32.332 32.500 0.019 0.000 0.746 74 K HN 0.165 nan 8.250 nan 0.000 0.470 75 K N -1.106 119.268 120.400 -0.043 0.000 2.313 75 K HA -0.012 4.308 4.320 -0.001 0.000 0.197 75 K C 0.833 177.170 176.600 -0.438 0.000 1.061 75 K CA 0.269 56.400 56.287 -0.260 0.000 0.980 75 K CB 0.329 32.634 32.500 -0.324 0.000 0.888 75 K HN 0.118 nan 8.250 nan 0.000 0.502 76 W N -0.199 121.096 121.300 -0.009 0.000 2.975 76 W HA 0.354 5.013 4.660 -0.001 0.000 0.316 76 W C 1.673 178.213 176.519 0.035 0.000 1.131 76 W CA 0.033 57.376 57.345 -0.003 0.000 1.624 76 W CB 0.472 29.908 29.460 -0.041 0.000 1.038 76 W HN 0.047 nan 8.180 nan 0.000 0.571 77 A N 0.855 123.795 122.820 0.199 0.000 1.917 77 A HA -0.264 4.056 4.320 -0.001 0.000 0.219 77 A C 1.923 179.627 177.584 0.200 0.000 1.182 77 A CA 2.256 54.413 52.037 0.201 0.000 0.633 77 A CB -0.642 18.444 19.000 0.144 0.000 0.819 77 A HN 0.258 nan 8.150 nan 0.000 0.448 78 M N 0.874 120.544 119.600 0.116 0.000 2.091 78 M HA -0.043 4.437 4.480 -0.001 0.000 0.259 78 M C -0.761 175.569 176.300 0.050 0.000 1.076 78 M CA 2.315 57.652 55.300 0.061 0.000 1.111 78 M CB -1.275 31.333 32.600 0.014 0.000 1.291 78 M HN 0.218 nan 8.290 nan 0.000 0.417 79 P HA -0.195 nan 4.420 nan 0.000 0.215 79 P C 1.849 179.222 177.300 0.121 0.000 1.153 79 P CA 1.647 64.800 63.100 0.088 0.000 0.853 79 P CB -0.645 31.142 31.700 0.146 0.000 0.788 80 F N 1.477 121.463 119.950 0.060 0.000 2.095 80 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 80 F C 2.344 178.060 175.800 -0.140 0.000 1.104 80 F CA 1.732 59.714 58.000 -0.030 0.000 1.232 80 F CB -0.992 37.971 39.000 -0.061 0.000 0.987 80 F HN -0.207 nan 8.300 nan 0.000 0.475 81 Q N -0.058 119.588 119.800 -0.256 0.000 2.170 81 Q HA -0.173 4.167 4.340 -0.001 0.000 0.203 81 Q C 2.578 178.360 176.000 -0.362 0.000 0.976 81 Q CA 1.490 57.063 55.803 -0.383 0.000 0.858 81 Q CB -0.816 27.887 28.738 -0.057 0.000 0.907 81 Q HN 0.509 nan 8.270 nan 0.000 0.433 82 S N -0.380 115.162 115.700 -0.263 0.000 2.383 82 S HA -0.155 4.315 4.470 -0.001 0.000 0.227 82 S C 1.803 176.223 174.600 -0.301 0.000 1.026 82 S CA 0.692 58.702 58.200 -0.317 0.000 0.981 82 S CB -0.171 62.875 63.200 -0.258 0.000 0.818 82 S HN 0.445 nan 8.310 nan 0.000 0.472 83 Y N 1.884 121.959 120.300 -0.376 0.000 2.220 83 Y HA 0.048 4.597 4.550 -0.002 0.000 0.291 83 Y C 2.235 177.931 175.900 -0.339 0.000 1.129 83 Y CA 1.072 58.986 58.100 -0.311 0.000 1.161 83 Y CB -0.713 37.611 38.460 -0.227 0.000 0.997 83 Y HN 0.101 nan 8.280 nan 0.000 0.522 84 V N -0.238 119.253 119.914 -0.705 0.000 2.332 84 V HA -0.378 3.742 4.120 -0.001 0.000 0.248 84 V C 2.256 178.146 176.094 -0.340 0.000 1.055 84 V CA 2.542 64.413 62.300 -0.716 0.000 1.038 84 V CB -1.164 30.008 31.823 -1.086 0.000 0.651 84 V HN 0.481 nan 8.190 nan 0.000 0.450 85 T N 0.499 114.857 114.554 -0.328 0.000 2.684 85 T HA -0.232 4.117 4.350 -0.001 0.000 0.267 85 T C 1.878 176.449 174.700 -0.216 0.000 1.036 85 T CA 1.965 63.943 62.100 -0.204 0.000 1.148 85 T CB -0.408 68.278 68.868 -0.303 0.000 0.863 85 T HN 0.341 nan 8.240 nan 0.000 0.436 86 L N 1.896 122.930 121.223 -0.314 0.000 2.046 86 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 86 L C 2.656 179.383 176.870 -0.237 0.000 1.077 86 L CA 2.384 57.059 54.840 -0.274 0.000 0.747 86 L CB -1.402 40.488 42.059 -0.282 0.000 0.896 86 L HN 0.455 nan 8.230 nan 0.000 0.432 87 T N -4.024 110.332 114.554 -0.329 0.000 2.904 87 T HA -0.139 4.211 4.350 -0.001 0.000 0.267 87 T C 1.844 176.483 174.700 -0.101 0.000 1.059 87 T CA 1.169 63.137 62.100 -0.220 0.000 1.137 87 T CB -0.359 68.394 68.868 -0.191 0.000 0.879 87 T HN 0.216 nan 8.240 nan 0.000 0.467 88 M N 0.497 120.063 119.600 -0.057 0.000 2.254 88 M HA 0.273 4.753 4.480 -0.001 0.000 0.265 88 M C 2.269 178.597 176.300 0.047 0.000 1.066 88 M CA 0.822 56.117 55.300 -0.007 0.000 1.123 88 M CB -1.138 31.481 32.600 0.033 0.000 1.388 88 M HN 0.311 nan 8.290 nan 0.000 0.425 89 L N -0.156 121.075 121.223 0.013 0.000 2.109 89 L HA -0.224 4.116 4.340 -0.001 0.000 0.207 89 L C 2.447 179.357 176.870 0.067 0.000 1.086 89 L CA 1.111 55.980 54.840 0.048 0.000 0.760 89 L CB -0.134 41.929 42.059 0.008 0.000 0.910 89 L HN 0.363 nan 8.230 nan 0.000 0.437 90 Q N -1.158 118.653 119.800 0.017 0.000 2.124 90 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 90 Q C 2.278 178.283 176.000 0.008 0.000 0.977 90 Q CA 1.810 57.632 55.803 0.031 0.000 0.850 90 Q CB -0.036 28.697 28.738 -0.009 0.000 0.901 90 Q HN 0.426 nan 8.270 nan 0.000 0.429 91 S N -0.230 115.443 115.700 -0.044 0.000 2.345 91 S HA -0.121 4.348 4.470 -0.001 0.000 0.219 91 S C 1.696 176.244 174.600 -0.086 0.000 1.031 91 S CA 0.688 58.831 58.200 -0.096 0.000 0.984 91 S CB -0.274 62.821 63.200 -0.175 0.000 0.874 91 S HN 0.415 nan 8.310 nan 0.000 0.451 92 H N 1.213 120.246 119.070 -0.061 0.000 2.460 92 H HA -0.060 4.495 4.556 -0.001 0.000 0.297 92 H C 2.203 177.490 175.328 -0.069 0.000 1.103 92 H CA 1.783 57.785 56.048 -0.076 0.000 1.292 92 H CB -0.235 29.458 29.762 -0.114 0.000 1.376 92 H HN 0.567 nan 8.280 nan 0.000 0.531 93 T N -2.930 111.664 114.554 0.067 0.000 3.044 93 T HA 0.495 4.845 4.350 -0.001 0.000 0.260 93 T C 0.820 175.482 174.700 -0.064 0.000 1.019 93 T CA 0.112 62.200 62.100 -0.020 0.000 0.921 93 T CB 0.146 69.005 68.868 -0.015 0.000 1.053 93 T HN 0.300 nan 8.240 nan 0.000 0.533 94 A N 3.760 126.568 122.820 -0.020 0.000 2.498 94 A HA 0.529 4.848 4.320 -0.001 0.000 0.239 94 A C -2.074 175.490 177.584 -0.033 0.000 1.068 94 A CA -1.195 50.829 52.037 -0.021 0.000 0.766 94 A CB -0.115 18.874 19.000 -0.018 0.000 1.003 94 A HN 0.407 nan 8.150 nan 0.000 0.497 95 P HA 0.325 nan 4.420 nan 0.000 0.279 95 P C -0.413 176.882 177.300 -0.009 0.000 1.239 95 P CA 0.105 63.191 63.100 -0.025 0.000 0.789 95 P CB 1.428 33.115 31.700 -0.020 0.000 0.933 96 T N 1.503 116.055 114.554 -0.003 0.000 2.923 96 T HA 0.255 4.605 4.350 -0.001 0.000 0.311 96 T C 0.681 175.388 174.700 0.012 0.000 1.183 96 T CA -0.581 61.522 62.100 0.005 0.000 1.020 96 T CB 0.888 69.760 68.868 0.008 0.000 1.165 96 T HN 0.201 nan 8.240 nan 0.000 0.482 97 N N 1.359 120.068 118.700 0.014 0.000 2.405 97 N HA 0.074 4.813 4.740 -0.001 0.000 0.175 97 N C 0.332 175.857 175.510 0.024 0.000 1.051 97 N CA 0.333 53.393 53.050 0.017 0.000 0.899 97 N CB 0.258 38.754 38.487 0.014 0.000 1.000 97 N HN 0.492 nan 8.380 nan 0.000 0.451 98 K N 1.178 121.595 120.400 0.029 0.000 2.285 98 K HA 0.037 4.356 4.320 -0.001 0.000 0.255 98 K C 0.957 177.587 176.600 0.050 0.000 1.000 98 K CA 0.161 56.472 56.287 0.040 0.000 0.887 98 K CB 0.625 33.153 32.500 0.047 0.000 0.997 98 K HN -0.147 nan 8.250 nan 0.000 0.510 99 K N 0.402 120.839 120.400 0.062 0.000 2.387 99 K HA 0.178 4.497 4.320 -0.001 0.000 0.203 99 K C -0.282 176.387 176.600 0.114 0.000 1.030 99 K CA -0.299 56.034 56.287 0.077 0.000 1.099 99 K CB -0.040 32.497 32.500 0.062 0.000 0.863 99 K HN 0.321 nan 8.250 nan 0.000 0.529 100 L N 0.453 121.743 121.223 0.111 0.000 2.476 100 L HA 0.378 4.718 4.340 -0.001 0.000 0.269 100 L C -1.425 175.503 176.870 0.096 0.000 0.965 100 L CA -0.405 54.523 54.840 0.145 0.000 0.845 100 L CB 1.759 43.905 42.059 0.145 0.000 1.259 100 L HN -0.161 nan 8.230 nan 0.000 0.403 101 K N 5.868 126.319 120.400 0.086 0.000 2.323 101 K HA 0.680 5.000 4.320 -0.001 0.000 0.259 101 K C -1.578 175.010 176.600 -0.021 0.000 0.947 101 K CA -0.545 55.752 56.287 0.017 0.000 0.819 101 K CB 1.203 33.706 32.500 0.006 0.000 1.109 101 K HN 0.718 nan 8.250 nan 0.000 0.429 102 I N 5.485 126.004 120.570 -0.086 0.000 2.411 102 I HA 0.305 4.475 4.170 -0.001 0.000 0.284 102 I C -0.457 175.578 176.117 -0.137 0.000 1.012 102 I CA -0.604 60.605 61.300 -0.151 0.000 1.119 102 I CB 1.690 39.473 38.000 -0.360 0.000 1.261 102 I HN 0.521 nan 8.210 nan 0.000 0.448 103 M N 5.037 124.577 119.600 -0.100 0.000 2.404 103 M HA 0.343 4.822 4.480 -0.001 0.000 0.338 103 M C -0.176 176.096 176.300 -0.047 0.000 1.150 103 M CA -0.489 54.749 55.300 -0.104 0.000 1.016 103 M CB 2.132 34.631 32.600 -0.169 0.000 1.672 103 M HN 0.470 nan 8.290 nan 0.000 0.448 104 E N 4.182 124.358 120.200 -0.041 0.000 2.167 104 E HA 0.260 4.609 4.350 -0.001 0.000 0.284 104 E C -0.596 176.038 176.600 0.056 0.000 1.016 104 E CA -0.275 56.139 56.400 0.023 0.000 0.817 104 E CB 0.603 30.308 29.700 0.009 0.000 1.080 104 E HN 0.496 nan 8.360 nan 0.000 0.397 105 R N 0.917 121.500 120.500 0.139 0.000 3.853 105 R HA -0.171 4.168 4.340 -0.001 0.000 0.500 105 R C -0.898 175.499 176.300 0.163 0.000 0.241 105 R CA 1.025 57.251 56.100 0.210 0.000 1.562 105 R CB -1.632 28.798 30.300 0.216 0.000 1.072 105 R HN 0.909 nan 8.270 nan 0.000 0.532 106 S N -1.716 114.111 115.700 0.212 0.000 2.661 106 S HA 0.453 4.922 4.470 -0.001 0.000 0.268 106 S C 0.696 175.354 174.600 0.096 0.000 1.162 106 S CA -0.402 57.926 58.200 0.215 0.000 0.817 106 S CB 1.258 64.715 63.200 0.429 0.000 1.141 106 S HN 0.706 nan 8.310 nan 0.000 0.477 107 I N 0.143 120.703 120.570 -0.016 0.000 2.614 107 I HA 0.002 4.171 4.170 -0.001 0.000 0.258 107 I C 1.340 177.104 176.117 -0.588 0.000 1.189 107 I CA 1.179 62.295 61.300 -0.308 0.000 1.462 107 I CB -0.222 37.514 38.000 -0.439 0.000 1.092 107 I HN 0.670 nan 8.210 nan 0.000 0.442 108 F N 0.367 120.121 119.950 -0.326 0.000 2.163 108 F HA -0.190 4.336 4.527 -0.000 0.000 0.297 108 F C 2.893 178.148 175.800 -0.909 0.000 1.094 108 F CA 1.234 58.785 58.000 -0.748 0.000 1.290 108 F CB -0.688 38.088 39.000 -0.374 0.000 1.017 108 F HN 0.151 nan 8.300 nan 0.000 0.483 109 S N 0.555 116.098 115.700 -0.262 0.000 2.387 109 S HA -0.105 4.364 4.470 -0.001 0.000 0.226 109 S C 2.180 176.781 174.600 0.001 0.000 1.026 109 S CA 0.669 58.765 58.200 -0.174 0.000 0.972 109 S CB -0.884 62.539 63.200 0.371 0.000 0.814 109 S HN 0.245 nan 8.310 nan 0.000 0.477 110 A N 2.287 125.115 122.820 0.014 0.000 1.940 110 A HA -0.067 4.253 4.320 -0.001 0.000 0.219 110 A C 2.326 179.875 177.584 -0.059 0.000 1.176 110 A CA 1.557 53.633 52.037 0.065 0.000 0.631 110 A CB -0.665 18.308 19.000 -0.046 0.000 0.814 110 A HN 0.615 nan 8.150 nan 0.000 0.446 111 R N -1.694 118.540 120.500 -0.444 0.000 2.048 111 R HA -0.024 4.316 4.340 -0.001 0.000 0.224 111 R C 2.004 178.088 176.300 -0.359 0.000 1.163 111 R CA 1.246 56.941 56.100 -0.674 0.000 0.956 111 R CB -0.480 28.922 30.300 -1.496 0.000 0.849 111 R HN 0.597 nan 8.270 nan 0.000 0.435 112 Y N -0.257 119.771 120.300 -0.454 0.000 2.333 112 Y HA -0.253 4.297 4.550 -0.001 0.000 0.290 112 Y C 2.330 178.018 175.900 -0.354 0.000 1.144 112 Y CA 0.409 58.234 58.100 -0.458 0.000 1.228 112 Y CB 0.110 38.070 38.460 -0.834 0.000 0.985 112 Y HN 0.241 nan 8.280 nan 0.000 0.542 113 C N -1.815 117.356 119.300 -0.213 0.000 2.654 113 C HA 0.079 4.539 4.460 -0.001 0.000 0.288 113 C C 2.278 177.128 174.990 -0.234 0.000 1.578 113 C CA -0.326 58.517 59.018 -0.291 0.000 1.941 113 C CB -1.167 26.230 27.740 -0.571 0.000 1.856 113 C HN 0.357 nan 8.230 nan 0.000 0.706 114 F N 1.516 121.452 119.950 -0.025 0.000 2.134 114 F HA -0.127 4.400 4.527 -0.001 0.000 0.299 114 F C 2.418 178.261 175.800 0.071 0.000 1.097 114 F CA 1.527 59.554 58.000 0.044 0.000 1.264 114 F CB -0.922 38.127 39.000 0.080 0.000 1.001 114 F HN -0.016 nan 8.300 nan 0.000 0.479 115 V N -0.331 119.732 119.914 0.248 0.000 2.379 115 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 115 V C 2.340 178.560 176.094 0.209 0.000 1.044 115 V CA 1.967 64.420 62.300 0.255 0.000 1.036 115 V CB -0.437 31.573 31.823 0.312 0.000 0.664 115 V HN 0.208 nan 8.190 nan 0.000 0.453 116 E N 0.924 121.205 120.200 0.135 0.000 2.085 116 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 116 E C 2.074 178.662 176.600 -0.021 0.000 0.994 116 E CA 1.978 58.400 56.400 0.037 0.000 0.801 116 E CB -0.573 29.136 29.700 0.014 0.000 0.743 116 E HN 0.650 nan 8.360 nan 0.000 0.453 117 N N -0.549 118.143 118.700 -0.015 0.000 2.043 117 N HA -0.200 4.539 4.740 -0.001 0.000 0.193 117 N C 1.832 177.369 175.510 0.045 0.000 1.037 117 N CA 1.828 54.860 53.050 -0.029 0.000 0.851 117 N CB -0.146 38.270 38.487 -0.119 0.000 1.027 117 N HN 0.255 nan 8.380 nan 0.000 0.422 118 M N 0.296 119.965 119.600 0.116 0.000 2.358 118 M HA -0.120 4.360 4.480 -0.001 0.000 0.264 118 M C 2.318 178.667 176.300 0.082 0.000 1.064 118 M CA 0.986 56.378 55.300 0.153 0.000 1.093 118 M CB -0.124 32.597 32.600 0.202 0.000 1.401 118 M HN 0.197 nan 8.290 nan 0.000 0.440 119 R N 0.713 121.217 120.500 0.006 0.000 2.066 119 R HA -0.030 4.310 4.340 -0.001 0.000 0.224 119 R C 2.208 178.458 176.300 -0.083 0.000 1.122 119 R CA 1.057 57.095 56.100 -0.104 0.000 0.974 119 R CB 0.047 30.102 30.300 -0.408 0.000 0.871 119 R HN 0.270 nan 8.270 nan 0.000 0.435 120 R N 0.956 121.413 120.500 -0.073 0.000 2.091 120 R HA -0.123 4.217 4.340 -0.001 0.000 0.238 120 R C 1.870 178.171 176.300 0.001 0.000 1.136 120 R CA 1.817 57.891 56.100 -0.043 0.000 0.959 120 R CB -0.546 29.732 30.300 -0.036 0.000 0.856 120 R HN 0.534 nan 8.270 nan 0.000 0.437 121 N N -0.207 118.515 118.700 0.037 0.000 2.461 121 N HA -0.034 4.705 4.740 -0.001 0.000 0.188 121 N C 0.865 176.411 175.510 0.060 0.000 1.134 121 N CA 0.868 53.959 53.050 0.067 0.000 0.878 121 N CB 0.786 39.350 38.487 0.129 0.000 0.972 121 N HN 0.321 nan 8.380 nan 0.000 0.456 122 G N 0.192 109.016 108.800 0.040 0.000 2.199 122 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.254 122 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.254 122 G C 0.988 175.918 174.900 0.051 0.000 0.982 122 G CA 0.463 45.585 45.100 0.037 0.000 0.632 122 G HN 0.397 nan 8.290 nan 0.000 0.529 123 S N -0.462 115.283 115.700 0.074 0.000 2.383 123 S HA 0.083 4.553 4.470 -0.001 0.000 0.229 123 S C 1.117 175.763 174.600 0.078 0.000 1.030 123 S CA 0.916 59.165 58.200 0.082 0.000 1.002 123 S CB -0.062 63.208 63.200 0.116 0.000 0.829 123 S HN 0.488 nan 8.310 nan 0.000 0.467 124 L N 2.100 123.375 121.223 0.087 0.000 2.280 124 L HA 0.326 4.665 4.340 -0.001 0.000 0.287 124 L C 0.169 177.090 176.870 0.085 0.000 1.023 124 L CA -0.444 54.457 54.840 0.102 0.000 0.819 124 L CB 1.329 43.485 42.059 0.162 0.000 1.212 124 L HN 0.163 nan 8.230 nan 0.000 0.420 125 E N 1.463 121.706 120.200 0.073 0.000 2.391 125 E HA -0.032 4.317 4.350 -0.001 0.000 0.255 125 E C 0.230 176.889 176.600 0.099 0.000 1.187 125 E CA -0.425 56.012 56.400 0.061 0.000 0.941 125 E CB 0.947 30.670 29.700 0.039 0.000 1.010 125 E HN 0.431 nan 8.360 nan 0.000 0.458 126 Q N 1.313 121.164 119.800 0.085 0.000 2.029 126 Q HA -0.189 4.151 4.340 -0.001 0.000 0.209 126 Q C 1.951 178.030 176.000 0.133 0.000 0.999 126 Q CA 2.461 58.335 55.803 0.119 0.000 0.857 126 Q CB -0.985 27.798 28.738 0.075 0.000 0.926 126 Q HN 0.792 nan 8.270 nan 0.000 0.415 127 G N -0.439 108.407 108.800 0.076 0.000 2.440 127 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.218 127 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.218 127 G C 1.414 176.346 174.900 0.052 0.000 1.154 127 G CA 1.168 46.298 45.100 0.051 0.000 0.767 127 G HN 0.387 nan 8.290 nan 0.000 0.552 128 M N -0.955 118.685 119.600 0.067 0.000 2.086 128 M HA -0.007 4.472 4.480 -0.001 0.000 0.261 128 M C 2.365 178.722 176.300 0.095 0.000 1.067 128 M CA 1.453 56.792 55.300 0.065 0.000 1.116 128 M CB -0.428 32.211 32.600 0.064 0.000 1.348 128 M HN 0.334 nan 8.290 nan 0.000 0.407 129 Y N 1.579 121.903 120.300 0.041 0.000 2.145 129 Y HA -0.263 4.287 4.550 0.000 0.000 0.286 129 Y C 2.138 178.077 175.900 0.065 0.000 1.145 129 Y CA 1.706 59.842 58.100 0.060 0.000 1.148 129 Y CB -0.552 37.944 38.460 0.060 0.000 0.981 129 Y HN 0.256 nan 8.280 nan 0.000 0.507 130 N N -0.317 118.327 118.700 -0.093 0.000 2.061 130 N HA -0.191 4.548 4.740 -0.001 0.000 0.193 130 N C 1.797 177.213 175.510 -0.156 0.000 1.030 130 N CA 2.185 55.136 53.050 -0.165 0.000 0.856 130 N CB -0.896 37.583 38.487 -0.014 0.000 1.023 130 N HN 0.410 nan 8.380 nan 0.000 0.424 131 T N 2.397 116.908 114.554 -0.073 0.000 2.665 131 T HA -0.097 4.253 4.350 -0.001 0.000 0.268 131 T C 2.200 176.898 174.700 -0.004 0.000 1.035 131 T CA 0.942 63.027 62.100 -0.026 0.000 1.151 131 T CB -0.354 68.529 68.868 0.027 0.000 0.862 131 T HN 0.153 nan 8.240 nan 0.000 0.438 132 L N 0.618 121.794 121.223 -0.078 0.000 2.017 132 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 132 L C 2.950 179.700 176.870 -0.201 0.000 1.073 132 L CA 1.188 55.927 54.840 -0.168 0.000 0.745 132 L CB -0.502 41.480 42.059 -0.128 0.000 0.894 132 L HN 0.134 nan 8.230 nan 0.000 0.432 133 E N 0.010 120.087 120.200 -0.205 0.000 2.077 133 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 133 E C 2.171 178.770 176.600 -0.001 0.000 0.989 133 E CA 0.978 57.332 56.400 -0.076 0.000 0.800 133 E CB -0.100 29.412 29.700 -0.313 0.000 0.746 133 E HN 0.418 nan 8.360 nan 0.000 0.452 134 E N -0.317 119.842 120.200 -0.069 0.000 2.085 134 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 134 E C 2.021 178.591 176.600 -0.051 0.000 0.994 134 E CA 0.699 57.051 56.400 -0.079 0.000 0.801 134 E CB -0.484 29.117 29.700 -0.165 0.000 0.743 134 E HN 0.405 nan 8.360 nan 0.000 0.453 135 W N 0.291 121.504 121.300 -0.144 0.000 2.358 135 W HA -0.185 4.474 4.660 -0.002 0.000 0.303 135 W C 2.245 178.723 176.519 -0.069 0.000 1.208 135 W CA 1.096 58.355 57.345 -0.143 0.000 1.274 135 W CB -0.612 28.665 29.460 -0.305 0.000 1.138 135 W HN 0.182 nan 8.180 nan 0.000 0.515 136 Y N 0.077 120.487 120.300 0.183 0.000 2.145 136 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 136 Y C 2.467 178.402 175.900 0.058 0.000 1.145 136 Y CA 1.298 59.434 58.100 0.060 0.000 1.148 136 Y CB -0.499 37.940 38.460 -0.035 0.000 0.981 136 Y HN -0.189 nan 8.280 nan 0.000 0.507 137 K N -0.380 120.154 120.400 0.222 0.000 2.032 137 K HA -0.238 4.081 4.320 -0.001 0.000 0.209 137 K C 1.941 178.629 176.600 0.147 0.000 1.048 137 K CA 1.875 58.250 56.287 0.147 0.000 0.927 137 K CB -0.511 32.050 32.500 0.102 0.000 0.712 137 K HN 0.223 nan 8.250 nan 0.000 0.441 138 F N 1.969 121.919 119.950 0.001 0.000 2.102 138 F HA -0.175 4.351 4.527 -0.002 0.000 0.298 138 F C 1.923 177.743 175.800 0.034 0.000 1.105 138 F CA 1.225 59.209 58.000 -0.026 0.000 1.239 138 F CB -0.276 38.646 39.000 -0.130 0.000 0.991 138 F HN -0.082 nan 8.300 nan 0.000 0.474 139 I N 0.930 121.546 120.570 0.077 0.000 2.118 139 I HA -0.332 3.838 4.170 -0.001 0.000 0.241 139 I C 2.338 178.402 176.117 -0.089 0.000 1.070 139 I CA 2.088 63.371 61.300 -0.028 0.000 1.327 139 I CB -0.837 37.233 38.000 0.117 0.000 1.034 139 I HN 0.316 nan 8.210 nan 0.000 0.405 140 E N 1.020 121.211 120.200 -0.015 0.000 2.515 140 E HA -0.176 4.173 4.350 -0.001 0.000 0.201 140 E C 1.209 177.796 176.600 -0.023 0.000 1.071 140 E CA 0.817 57.215 56.400 -0.003 0.000 0.880 140 E CB -0.084 29.651 29.700 0.059 0.000 0.828 140 E HN 0.611 nan 8.360 nan 0.000 0.540 141 E N -0.223 119.920 120.200 -0.095 0.000 2.485 141 E HA 0.149 4.498 4.350 -0.001 0.000 0.213 141 E C 0.588 177.086 176.600 -0.170 0.000 0.923 141 E CA 0.072 56.413 56.400 -0.098 0.000 1.054 141 E CB 0.939 30.597 29.700 -0.070 0.000 1.077 141 E HN 0.077 nan 8.360 nan 0.000 0.509 142 S N 0.227 115.742 115.700 -0.307 0.000 2.780 142 S HA 0.359 4.828 4.470 -0.001 0.000 0.248 142 S C 0.016 174.518 174.600 -0.163 0.000 1.036 142 S CA -0.144 57.868 58.200 -0.313 0.000 1.061 142 S CB 0.989 63.777 63.200 -0.686 0.000 1.037 142 S HN 0.044 nan 8.310 nan 0.000 0.584 143 I N 1.258 121.770 120.570 -0.095 0.000 2.692 143 I HA 0.275 4.444 4.170 -0.001 0.000 0.293 143 I C -0.979 175.161 176.117 0.038 0.000 1.200 143 I CA -0.781 60.524 61.300 0.009 0.000 1.036 143 I CB 2.143 40.149 38.000 0.010 0.000 1.258 143 I HN 0.108 nan 8.210 nan 0.000 0.421 144 H N 5.639 124.697 119.070 -0.019 0.000 2.604 144 H HA 0.549 5.104 4.556 -0.001 0.000 0.306 144 H C -1.397 173.910 175.328 -0.036 0.000 1.075 144 H CA -0.316 55.719 56.048 -0.021 0.000 1.357 144 H CB 1.082 30.833 29.762 -0.019 0.000 1.426 144 H HN 0.218 nan 8.280 nan 0.000 0.470 145 V N 6.089 125.681 119.914 -0.536 0.000 2.293 145 V HA 0.122 4.242 4.120 -0.001 0.000 0.275 145 V C 0.064 175.849 176.094 -0.514 0.000 1.021 145 V CA -0.935 61.059 62.300 -0.510 0.000 0.815 145 V CB 0.653 32.176 31.823 -0.500 0.000 1.025 145 V HN 0.750 nan 8.190 nan 0.000 0.448 146 Q N 3.702 123.233 119.800 -0.448 0.000 2.286 146 Q HA 0.513 4.853 4.340 -0.001 0.000 0.265 146 Q C 0.047 176.037 176.000 -0.018 0.000 1.080 146 Q CA 0.349 56.032 55.803 -0.199 0.000 0.906 146 Q CB 0.870 29.596 28.738 -0.020 0.000 1.227 146 Q HN 0.929 nan 8.270 nan 0.000 0.409 147 A N 5.009 127.817 122.820 -0.021 0.000 2.984 147 A HA 0.303 4.623 4.320 -0.001 0.000 0.320 147 A C -0.312 177.207 177.584 -0.109 0.000 1.142 147 A CA -0.677 51.367 52.037 0.011 0.000 0.772 147 A CB 0.517 19.606 19.000 0.149 0.000 1.195 147 A HN 0.789 nan 8.150 nan 0.000 0.459 148 D N 0.483 120.715 120.400 -0.280 0.000 2.165 148 D HA 0.033 4.673 4.640 -0.001 0.000 0.213 148 D C 0.505 176.645 176.300 -0.265 0.000 0.983 148 D CA 1.146 54.905 54.000 -0.402 0.000 0.881 148 D CB 0.194 40.344 40.800 -1.083 0.000 1.028 148 D HN 0.483 nan 8.370 nan 0.000 0.457 149 L N 0.458 121.492 121.223 -0.316 0.000 2.331 149 L HA 0.470 4.809 4.340 -0.001 0.000 0.275 149 L C -1.060 175.800 176.870 -0.017 0.000 1.022 149 L CA -0.460 54.358 54.840 -0.037 0.000 0.812 149 L CB 1.809 43.979 42.059 0.185 0.000 1.257 149 L HN -0.100 nan 8.230 nan 0.000 0.435 150 I N 5.625 126.195 120.570 0.000 0.000 2.439 150 I HA 0.362 4.532 4.170 -0.001 0.000 0.285 150 I C -0.788 175.336 176.117 0.012 0.000 1.021 150 I CA -0.358 60.935 61.300 -0.011 0.000 1.091 150 I CB 1.741 39.680 38.000 -0.102 0.000 1.242 150 I HN 0.514 nan 8.210 nan 0.000 0.439 151 I N 7.037 127.634 120.570 0.045 0.000 2.287 151 I HA 0.127 4.296 4.170 -0.001 0.000 0.290 151 I C -0.766 175.388 176.117 0.061 0.000 1.069 151 I CA -0.612 60.716 61.300 0.046 0.000 1.237 151 I CB 0.462 38.496 38.000 0.057 0.000 1.418 151 I HN 0.440 nan 8.210 nan 0.000 0.481 152 Y N 7.860 128.093 120.300 -0.112 0.000 2.404 152 Y HA 0.333 4.883 4.550 -0.001 0.000 0.344 152 Y C -0.292 175.537 175.900 -0.119 0.000 0.995 152 Y CA -1.176 56.852 58.100 -0.120 0.000 1.201 152 Y CB 0.689 39.056 38.460 -0.156 0.000 1.151 152 Y HN 0.367 nan 8.280 nan 0.000 0.517 153 L N 8.445 129.620 121.223 -0.080 0.000 2.389 153 L HA 0.331 4.670 4.340 -0.001 0.000 0.265 153 L C 0.736 177.309 176.870 -0.496 0.000 1.167 153 L CA -0.243 54.426 54.840 -0.286 0.000 1.045 153 L CB -0.155 41.798 42.059 -0.176 0.000 1.351 153 L HN 0.523 nan 8.230 nan 0.000 0.419 154 R N 2.162 122.115 120.500 -0.912 0.000 2.522 154 R HA 0.195 4.535 4.340 -0.001 0.000 0.284 154 R C 0.021 176.134 176.300 -0.312 0.000 1.032 154 R CA 0.467 56.051 56.100 -0.861 0.000 1.049 154 R CB 0.678 30.517 30.300 -0.768 0.000 0.956 154 R HN 0.651 nan 8.270 nan 0.000 0.422 155 T N -0.531 113.943 114.554 -0.134 0.000 2.618 155 T HA 0.345 4.694 4.350 -0.001 0.000 0.286 155 T C -0.670 173.953 174.700 -0.127 0.000 1.027 155 T CA -0.830 61.215 62.100 -0.092 0.000 1.063 155 T CB 1.496 70.328 68.868 -0.060 0.000 1.440 155 T HN 0.402 nan 8.240 nan 0.000 0.505 156 S N 0.376 115.991 115.700 -0.140 0.000 2.482 156 S HA 0.555 5.024 4.470 -0.001 0.000 0.303 156 S C -2.036 172.464 174.600 -0.167 0.000 1.091 156 S CA -1.839 56.230 58.200 -0.219 0.000 1.057 156 S CB 1.123 64.249 63.200 -0.124 0.000 1.031 156 S HN 0.478 nan 8.310 nan 0.000 0.485 157 P HA -0.132 nan 4.420 nan 0.000 0.216 157 P C 0.818 178.131 177.300 0.022 0.000 1.154 157 P CA 1.314 64.371 63.100 -0.073 0.000 0.865 157 P CB 0.190 31.841 31.700 -0.082 0.000 0.789 158 E N -0.854 119.342 120.200 -0.007 0.000 2.028 158 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 158 E C 2.082 178.738 176.600 0.094 0.000 0.988 158 E CA 0.944 57.372 56.400 0.046 0.000 0.799 158 E CB -1.446 28.255 29.700 0.003 0.000 0.755 158 E HN -0.018 nan 8.360 nan 0.000 0.447 159 V N 1.258 121.193 119.914 0.034 0.000 2.287 159 V HA -0.318 3.801 4.120 -0.001 0.000 0.248 159 V C 2.254 178.376 176.094 0.047 0.000 1.053 159 V CA 2.010 64.328 62.300 0.030 0.000 1.027 159 V CB -1.044 30.776 31.823 -0.004 0.000 0.646 159 V HN 0.357 nan 8.190 nan 0.000 0.447 160 A N -0.900 121.949 122.820 0.048 0.000 1.883 160 A HA -0.299 4.020 4.320 -0.001 0.000 0.217 160 A C 2.183 179.819 177.584 0.087 0.000 1.186 160 A CA 2.222 54.296 52.037 0.061 0.000 0.624 160 A CB -0.884 18.157 19.000 0.068 0.000 0.822 160 A HN 0.656 nan 8.150 nan 0.000 0.444 161 Y N 0.928 121.239 120.300 0.019 0.000 2.207 161 Y HA -0.219 4.331 4.550 -0.001 0.000 0.287 161 Y C 2.233 178.143 175.900 0.017 0.000 1.156 161 Y CA 2.224 60.340 58.100 0.027 0.000 1.182 161 Y CB -0.175 38.299 38.460 0.023 0.000 0.979 161 Y HN 0.512 nan 8.280 nan 0.000 0.521 162 E N -0.253 119.971 120.200 0.040 0.000 2.028 162 E HA -0.214 4.136 4.350 -0.001 0.000 0.190 162 E C 2.310 178.866 176.600 -0.074 0.000 0.984 162 E CA 0.919 57.304 56.400 -0.025 0.000 0.800 162 E CB -0.306 29.422 29.700 0.046 0.000 0.758 162 E HN 0.361 nan 8.360 nan 0.000 0.448 163 R N 0.877 121.356 120.500 -0.034 0.000 2.170 163 R HA -0.164 4.176 4.340 -0.001 0.000 0.242 163 R C 2.149 178.417 176.300 -0.055 0.000 1.145 163 R CA 1.031 57.113 56.100 -0.029 0.000 0.984 163 R CB -0.137 30.162 30.300 -0.002 0.000 0.869 163 R HN 0.184 nan 8.270 nan 0.000 0.455 164 I N -0.332 120.180 120.570 -0.098 0.000 2.193 164 I HA -0.181 3.988 4.170 -0.001 0.000 0.240 164 I C 2.298 178.318 176.117 -0.162 0.000 1.084 164 I CA 0.818 62.047 61.300 -0.119 0.000 1.365 164 I CB -0.145 37.768 38.000 -0.145 0.000 1.064 164 I HN 0.037 nan 8.210 nan 0.000 0.410 165 R N 0.689 121.035 120.500 -0.257 0.000 2.127 165 R HA -0.158 4.182 4.340 -0.001 0.000 0.238 165 R C 2.257 178.487 176.300 -0.117 0.000 1.134 165 R CA 1.165 57.132 56.100 -0.223 0.000 0.975 165 R CB -0.434 29.697 30.300 -0.281 0.000 0.865 165 R HN 0.363 nan 8.270 nan 0.000 0.447 166 Q N 0.382 120.128 119.800 -0.090 0.000 1.965 166 Q HA -0.041 4.299 4.340 -0.001 0.000 0.200 166 Q C 0.564 176.540 176.000 -0.042 0.000 0.981 166 Q CA 1.183 56.955 55.803 -0.051 0.000 0.834 166 Q CB -0.393 28.324 28.738 -0.034 0.000 0.900 166 Q HN 0.288 nan 8.270 nan 0.000 0.426 167 R N 0.166 120.643 120.500 -0.039 0.000 2.924 167 R HA 0.121 4.461 4.340 -0.001 0.000 0.272 167 R C 0.433 176.713 176.300 -0.032 0.000 1.012 167 R CA 0.424 56.508 56.100 -0.027 0.000 1.171 167 R CB 0.064 30.352 30.300 -0.020 0.000 1.086 167 R HN 0.206 nan 8.270 nan 0.000 0.489 168 A N 2.630 125.437 122.820 -0.023 0.000 3.117 168 A HA 0.057 4.376 4.320 -0.001 0.000 0.255 168 A C 0.145 177.713 177.584 -0.026 0.000 1.583 168 A CA -0.274 51.749 52.037 -0.023 0.000 1.234 168 A CB -0.295 18.696 19.000 -0.015 0.000 1.076 168 A HN 0.363 nan 8.150 nan 0.000 0.653 169 R N -0.009 120.469 120.500 -0.036 0.000 2.924 169 R HA 0.209 4.548 4.340 -0.001 0.000 0.272 169 R C 0.528 176.802 176.300 -0.043 0.000 1.012 169 R CA 0.522 56.597 56.100 -0.041 0.000 1.171 169 R CB 0.331 30.593 30.300 -0.065 0.000 1.086 169 R HN 0.527 nan 8.270 nan 0.000 0.489 170 S N 0.507 116.180 115.700 -0.044 0.000 3.669 170 S HA 0.064 4.533 4.470 -0.001 0.000 0.171 170 S C 1.374 175.930 174.600 -0.073 0.000 0.855 170 S CA -0.347 57.827 58.200 -0.043 0.000 1.037 170 S CB -0.249 62.942 63.200 -0.015 0.000 1.477 170 S HN 0.509 nan 8.310 nan 0.000 0.854 171 E N 2.210 122.382 120.200 -0.046 0.000 2.038 171 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 171 E C 1.813 178.190 176.600 -0.371 0.000 1.000 171 E CA 1.594 57.955 56.400 -0.065 0.000 0.803 171 E CB -0.109 29.659 29.700 0.113 0.000 0.750 171 E HN 0.688 nan 8.360 nan 0.000 0.448 172 E N 0.593 120.571 120.200 -0.370 0.000 2.476 172 E HA -0.019 4.331 4.350 -0.001 0.000 0.191 172 E C 1.290 177.675 176.600 -0.358 0.000 1.064 172 E CA 0.665 56.696 56.400 -0.615 0.000 0.866 172 E CB 0.161 29.743 29.700 -0.197 0.000 0.952 172 E HN 0.212 nan 8.360 nan 0.000 0.492 173 S N 0.178 115.727 115.700 -0.251 0.000 2.383 173 S HA -0.148 4.321 4.470 -0.001 0.000 0.227 173 S C 1.680 176.180 174.600 -0.167 0.000 1.026 173 S CA 0.710 58.805 58.200 -0.175 0.000 0.981 173 S CB -0.545 62.579 63.200 -0.126 0.000 0.818 173 S HN 0.440 nan 8.310 nan 0.000 0.472 174 C N 4.143 123.329 119.300 -0.189 0.000 2.687 174 C HA 0.646 5.105 4.460 -0.001 0.000 0.465 174 C C 0.375 175.295 174.990 -0.117 0.000 1.304 174 C CA -0.805 58.141 59.018 -0.120 0.000 1.620 174 C CB -2.450 25.230 27.740 -0.100 0.000 2.212 174 C HN 0.476 nan 8.230 nan 0.000 0.616 175 V N 1.042 120.906 119.914 -0.083 0.000 2.398 175 V HA 0.597 4.717 4.120 -0.001 0.000 0.286 175 V C -2.406 173.790 176.094 0.170 0.000 1.026 175 V CA -2.278 60.012 62.300 -0.015 0.000 0.868 175 V CB 0.689 32.526 31.823 0.025 0.000 0.982 175 V HN 0.283 nan 8.190 nan 0.000 0.443 176 P HA 0.143 nan 4.420 nan 0.000 0.269 176 P C 0.703 178.126 177.300 0.205 0.000 1.209 176 P CA -0.383 62.816 63.100 0.164 0.000 0.776 176 P CB 0.819 32.582 31.700 0.105 0.000 0.876 177 L N 3.810 125.048 121.223 0.025 0.000 2.127 177 L HA -0.181 4.158 4.340 -0.001 0.000 0.211 177 L C 2.031 178.936 176.870 0.058 0.000 1.089 177 L CA 1.945 56.747 54.840 -0.064 0.000 0.757 177 L CB -0.905 40.923 42.059 -0.384 0.000 0.899 177 L HN 0.315 nan 8.230 nan 0.000 0.434 178 K N -1.908 118.534 120.400 0.070 0.000 2.147 178 K HA -0.278 4.041 4.320 -0.001 0.000 0.205 178 K C 2.194 178.897 176.600 0.172 0.000 1.049 178 K CA 1.655 58.000 56.287 0.097 0.000 0.936 178 K CB -0.456 32.095 32.500 0.086 0.000 0.722 178 K HN 0.436 nan 8.250 nan 0.000 0.446 179 Y N 1.280 121.633 120.300 0.088 0.000 2.181 179 Y HA -0.142 4.407 4.550 -0.001 0.000 0.288 179 Y C 1.576 177.553 175.900 0.127 0.000 1.146 179 Y CA 1.545 59.716 58.100 0.118 0.000 1.164 179 Y CB -0.035 38.519 38.460 0.157 0.000 0.982 179 Y HN 0.004 nan 8.280 nan 0.000 0.515 180 L N -0.493 120.867 121.223 0.228 0.000 2.217 180 L HA -0.196 4.144 4.340 -0.001 0.000 0.211 180 L C 2.282 179.213 176.870 0.101 0.000 1.107 180 L CA 1.097 56.024 54.840 0.145 0.000 0.783 180 L CB -0.538 41.645 42.059 0.206 0.000 0.919 180 L HN 0.269 nan 8.230 nan 0.000 0.442 181 Q N 0.119 119.975 119.800 0.093 0.000 2.049 181 Q HA -0.174 4.165 4.340 -0.001 0.000 0.198 181 Q C 2.076 178.138 176.000 0.103 0.000 0.971 181 Q CA 1.335 57.198 55.803 0.099 0.000 0.833 181 Q CB 0.002 28.778 28.738 0.064 0.000 0.896 181 Q HN 0.526 nan 8.270 nan 0.000 0.434 182 E N 0.671 120.895 120.200 0.041 0.000 2.110 182 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 182 E C 2.039 178.616 176.600 -0.037 0.000 0.988 182 E CA 0.733 57.133 56.400 -0.001 0.000 0.804 182 E CB -0.036 29.648 29.700 -0.028 0.000 0.745 182 E HN 0.285 nan 8.360 nan 0.000 0.458 183 L N 0.292 121.457 121.223 -0.097 0.000 2.056 183 L HA -0.205 4.134 4.340 -0.001 0.000 0.207 183 L C 2.658 179.610 176.870 0.137 0.000 1.078 183 L CA 1.374 56.157 54.840 -0.095 0.000 0.749 183 L CB -0.363 41.566 42.059 -0.216 0.000 0.901 183 L HN 0.234 nan 8.230 nan 0.000 0.433 184 H N 0.093 119.192 119.070 0.047 0.000 2.319 184 H HA -0.200 4.355 4.556 -0.001 0.000 0.299 184 H C 2.152 177.567 175.328 0.146 0.000 1.092 184 H CA 1.877 57.976 56.048 0.086 0.000 1.302 184 H CB 0.157 29.950 29.762 0.053 0.000 1.373 184 H HN 0.152 nan 8.280 nan 0.000 0.497 185 E N 0.431 120.629 120.200 -0.003 0.000 2.118 185 E HA -0.140 4.210 4.350 -0.001 0.000 0.195 185 E C 2.618 179.212 176.600 -0.010 0.000 0.992 185 E CA 1.051 57.436 56.400 -0.025 0.000 0.804 185 E CB -0.355 29.375 29.700 0.050 0.000 0.741 185 E HN 0.539 nan 8.360 nan 0.000 0.458 186 L N -0.104 121.125 121.223 0.010 0.000 2.046 186 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 186 L C 2.413 179.300 176.870 0.028 0.000 1.077 186 L CA 1.303 56.139 54.840 -0.006 0.000 0.747 186 L CB -0.508 41.506 42.059 -0.076 0.000 0.896 186 L HN 0.163 nan 8.230 nan 0.000 0.432 187 H N -0.488 118.562 119.070 -0.033 0.000 2.387 187 H HA -0.128 4.428 4.556 -0.001 0.000 0.299 187 H C 2.285 177.454 175.328 -0.265 0.000 1.090 187 H CA 1.219 57.227 56.048 -0.068 0.000 1.332 187 H CB 0.081 29.768 29.762 -0.126 0.000 1.386 187 H HN 0.259 nan 8.280 nan 0.000 0.516 188 E N 0.563 120.699 120.200 -0.107 0.000 2.015 188 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 188 E C 1.766 178.277 176.600 -0.148 0.000 0.991 188 E CA 1.034 57.324 56.400 -0.183 0.000 0.802 188 E CB -0.226 29.391 29.700 -0.138 0.000 0.759 188 E HN 0.566 nan 8.360 nan 0.000 0.447 189 D N -0.139 120.296 120.400 0.059 0.000 2.190 189 D HA -0.175 4.465 4.640 -0.001 0.000 0.200 189 D C 1.724 178.068 176.300 0.074 0.000 0.992 189 D CA 0.898 54.979 54.000 0.136 0.000 0.854 189 D CB -0.191 40.667 40.800 0.097 0.000 0.936 189 D HN 0.276 nan 8.370 nan 0.000 0.462 190 W N 1.118 122.307 121.300 -0.184 0.000 2.539 190 W HA 0.093 4.753 4.660 -0.000 0.000 0.299 190 W C 1.781 178.159 176.519 -0.236 0.000 1.165 190 W CA 0.483 57.690 57.345 -0.230 0.000 1.400 190 W CB -0.621 28.700 29.460 -0.233 0.000 1.123 190 W HN -0.176 nan 8.180 nan 0.000 0.533 191 L N 0.529 121.371 121.223 -0.634 0.000 2.509 191 L HA -0.032 4.308 4.340 -0.001 0.000 0.222 191 L C 1.738 178.346 176.870 -0.437 0.000 1.123 191 L CA 0.084 54.439 54.840 -0.809 0.000 0.856 191 L CB -0.237 41.129 42.059 -1.155 0.000 0.985 191 L HN 0.028 nan 8.230 nan 0.000 0.456 192 I N -1.530 118.819 120.570 -0.368 0.000 3.523 192 I HA 0.003 4.173 4.170 -0.001 0.000 0.244 192 I C 1.475 177.415 176.117 -0.295 0.000 1.110 192 I CA 0.467 61.556 61.300 -0.352 0.000 1.517 192 I CB -0.951 36.727 38.000 -0.537 0.000 1.505 192 I HN 0.160 nan 8.210 nan 0.000 0.460 193 H N 2.853 121.894 119.070 -0.049 0.000 3.109 193 H HA 0.244 4.799 4.556 -0.001 0.000 0.298 193 H C 0.360 175.663 175.328 -0.043 0.000 1.248 193 H CA 0.039 56.065 56.048 -0.036 0.000 1.204 193 H CB -0.796 28.950 29.762 -0.027 0.000 1.367 193 H HN 0.319 nan 8.280 nan 0.000 0.592 201 K N 2.137 122.520 120.400 -0.028 0.000 2.402 201 K HA 0.460 4.779 4.320 -0.001 0.000 0.285 201 K C -0.910 175.676 176.600 -0.025 0.000 1.054 201 K CA 0.443 56.727 56.287 -0.005 0.000 1.001 201 K CB 0.217 32.748 32.500 0.052 0.000 0.946 201 K HN 0.450 nan 8.250 nan 0.000 0.473 202 V N 4.831 124.719 119.914 -0.043 0.000 2.444 202 V HA 0.216 4.336 4.120 -0.001 0.000 0.294 202 V C -0.507 175.579 176.094 -0.012 0.000 1.022 202 V CA -1.071 61.194 62.300 -0.058 0.000 0.850 202 V CB 1.574 33.313 31.823 -0.139 0.000 0.992 202 V HN 0.492 nan 8.190 nan 0.000 0.426 203 L N 7.446 128.678 121.223 0.015 0.000 2.297 203 L HA 0.561 4.901 4.340 -0.001 0.000 0.277 203 L C -0.204 176.678 176.870 0.019 0.000 1.040 203 L CA 0.100 54.956 54.840 0.026 0.000 0.867 203 L CB 1.180 43.269 42.059 0.050 0.000 1.244 203 L HN 0.447 nan 8.230 nan 0.000 0.433 204 V N 6.280 126.199 119.914 0.008 0.000 2.555 204 V HA 0.279 4.399 4.120 -0.001 0.000 0.286 204 V C 0.353 176.396 176.094 -0.085 0.000 1.044 204 V CA -0.198 62.081 62.300 -0.035 0.000 1.026 204 V CB 0.942 32.746 31.823 -0.032 0.000 0.981 204 V HN 0.586 nan 8.190 nan 0.000 0.480 205 L N 3.357 124.487 121.223 -0.156 0.000 2.385 205 L HA 0.459 4.799 4.340 -0.001 0.000 0.273 205 L C -0.293 176.474 176.870 -0.172 0.000 0.990 205 L CA -0.737 54.023 54.840 -0.134 0.000 0.821 205 L CB 2.073 44.052 42.059 -0.133 0.000 1.279 205 L HN 0.508 nan 8.230 nan 0.000 0.412 206 D N 3.138 123.469 120.400 -0.115 0.000 2.441 206 D HA 0.131 4.770 4.640 -0.001 0.000 0.243 206 D C 0.576 176.821 176.300 -0.092 0.000 1.257 206 D CA 0.040 53.977 54.000 -0.107 0.000 1.027 206 D CB 1.087 41.849 40.800 -0.064 0.000 1.084 206 D HN 0.566 nan 8.370 nan 0.000 0.514 207 A N 4.012 126.757 122.820 -0.125 0.000 2.958 207 A HA 0.206 4.526 4.320 -0.001 0.000 0.247 207 A C -0.166 177.386 177.584 -0.053 0.000 1.679 207 A CA -0.255 51.727 52.037 -0.092 0.000 1.345 207 A CB -0.208 18.717 19.000 -0.124 0.000 1.013 207 A HN 0.447 nan 8.150 nan 0.000 0.641 208 D N 0.000 120.377 120.400 -0.038 0.000 6.856 208 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 208 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 208 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683