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 1pxi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.243 55.300 -0.094 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 E N 1.241 121.452 120.200 0.018 0.000 2.333 2 E HA 0.006 4.359 4.350 0.005 0.000 0.198 2 E C 0.882 177.461 176.600 -0.034 0.000 1.007 2 E CA 1.135 57.531 56.400 -0.006 0.000 0.845 2 E CB 0.022 29.714 29.700 -0.013 0.000 0.766 2 E HN 0.499 nan 8.360 nan 0.000 0.507 3 N N -0.271 118.404 118.700 -0.042 0.000 2.461 3 N HA 0.022 4.765 4.740 0.005 0.000 0.188 3 N C -0.647 174.541 175.510 -0.537 0.000 1.134 3 N CA 0.416 53.301 53.050 -0.276 0.000 0.878 3 N CB 0.297 38.562 38.487 -0.371 0.000 0.972 3 N HN 0.096 nan 8.380 nan 0.000 0.456 4 F N 0.289 120.185 119.950 -0.090 0.000 2.551 4 F HA 0.308 4.838 4.527 0.005 0.000 0.316 4 F C 0.511 176.248 175.800 -0.105 0.000 1.089 4 F CA -1.010 56.934 58.000 -0.094 0.000 0.915 4 F CB 1.741 40.679 39.000 -0.103 0.000 1.186 4 F HN -0.266 nan 8.300 nan 0.000 0.456 5 Q N 4.063 123.904 119.800 0.068 0.000 2.465 5 Q HA 0.225 4.568 4.340 0.005 0.000 0.237 5 Q C -0.830 175.156 176.000 -0.024 0.000 1.051 5 Q CA -0.594 55.205 55.803 -0.007 0.000 0.874 5 Q CB 0.603 29.322 28.738 -0.033 0.000 1.207 5 Q HN 0.588 nan 8.270 nan 0.000 0.508 6 K N 3.478 123.826 120.400 -0.087 0.000 2.250 6 K HA -0.018 4.305 4.320 0.005 0.000 0.277 6 K C 1.250 177.776 176.600 -0.122 0.000 1.091 6 K CA -0.054 56.132 56.287 -0.169 0.000 1.046 6 K CB 0.305 32.551 32.500 -0.423 0.000 0.982 6 K HN 0.556 nan 8.250 nan 0.000 0.429 7 V N -0.069 119.803 119.914 -0.069 0.000 2.719 7 V HA -0.003 4.120 4.120 0.005 0.000 0.252 7 V C 0.638 176.720 176.094 -0.021 0.000 1.065 7 V CA 0.851 63.121 62.300 -0.049 0.000 1.086 7 V CB -0.432 31.356 31.823 -0.059 0.000 0.700 7 V HN 0.817 nan 8.190 nan 0.000 0.467 8 E N -0.048 120.162 120.200 0.015 0.000 2.389 8 E HA 0.280 4.633 4.350 0.005 0.000 0.281 8 E C -1.355 175.390 176.600 0.243 0.000 1.072 8 E CA -0.764 55.690 56.400 0.089 0.000 0.845 8 E CB 1.583 31.327 29.700 0.073 0.000 1.239 8 E HN 0.299 nan 8.360 nan 0.000 0.434 9 K N 4.564 125.140 120.400 0.294 0.000 2.285 9 K HA 0.281 4.604 4.320 0.005 0.000 0.286 9 K C 0.612 177.313 176.600 0.167 0.000 1.072 9 K CA -0.208 56.295 56.287 0.360 0.000 0.913 9 K CB 0.494 33.180 32.500 0.310 0.000 1.067 9 K HN 0.522 nan 8.250 nan 0.000 0.479 10 I N 2.568 123.213 120.570 0.125 0.000 2.333 10 I HA 0.052 4.226 4.170 0.005 0.000 0.246 10 I C 1.253 177.399 176.117 0.048 0.000 1.106 10 I CA 0.940 62.301 61.300 0.103 0.000 1.411 10 I CB 0.040 38.115 38.000 0.124 0.000 1.082 10 I HN 0.893 nan 8.210 nan 0.000 0.420 11 G N 0.143 108.944 108.800 0.002 0.000 2.335 11 G HA2 0.199 4.162 3.960 0.005 0.000 0.291 11 G HA3 0.199 4.162 3.960 0.005 0.000 0.291 11 G C -1.681 173.209 174.900 -0.017 0.000 1.261 11 G CA -0.656 44.440 45.100 -0.006 0.000 0.871 11 G HN -0.049 nan 8.290 nan 0.000 0.491 12 E N 0.424 120.628 120.200 0.007 0.000 2.113 12 E HA 0.539 4.892 4.350 0.005 0.000 0.273 12 E C 0.409 177.046 176.600 0.061 0.000 0.924 12 E CA -0.364 56.087 56.400 0.086 0.000 0.764 12 E CB 1.556 31.259 29.700 0.005 0.000 1.104 12 E HN 0.786 nan 8.360 nan 0.000 0.406 13 G N 1.179 110.019 108.800 0.067 0.000 2.535 13 G HA2 0.191 4.154 3.960 0.005 0.000 0.303 13 G HA3 0.191 4.154 3.960 0.005 0.000 0.303 13 G C 0.840 175.710 174.900 -0.051 0.000 1.237 13 G CA -0.359 44.730 45.100 -0.019 0.000 0.986 13 G HN 0.328 nan 8.290 nan 0.000 0.494 14 T N -0.397 114.030 114.554 -0.212 0.000 2.759 14 T HA -0.137 4.216 4.350 0.005 0.000 0.269 14 T C 1.546 175.924 174.700 -0.538 0.000 1.042 14 T CA 1.796 63.633 62.100 -0.438 0.000 1.140 14 T CB -0.286 68.130 68.868 -0.752 0.000 0.864 14 T HN 0.470 nan 8.240 nan 0.000 0.455 15 Y N 0.352 120.610 120.300 -0.070 0.000 2.442 15 Y HA 0.516 5.069 4.550 0.005 0.000 0.250 15 Y C 1.413 177.077 175.900 -0.394 0.000 1.113 15 Y CA -0.292 57.696 58.100 -0.187 0.000 1.273 15 Y CB 0.592 38.911 38.460 -0.234 0.000 1.138 15 Y HN 0.320 nan 8.280 nan 0.000 0.522 16 G N -0.932 107.613 108.800 -0.425 0.000 2.327 16 G HA2 0.278 4.241 3.960 0.005 0.000 0.291 16 G HA3 0.278 4.241 3.960 0.005 0.000 0.291 16 G C -1.699 172.803 174.900 -0.663 0.000 1.290 16 G CA -0.945 43.501 45.100 -1.089 0.000 0.857 16 G HN -0.205 nan 8.290 nan 0.000 0.520 17 V N -0.194 119.366 119.914 -0.589 0.000 2.740 17 V HA 0.421 4.544 4.120 0.005 0.000 0.303 17 V C 0.456 176.322 176.094 -0.379 0.000 1.054 17 V CA -0.231 61.872 62.300 -0.329 0.000 1.106 17 V CB 1.256 32.809 31.823 -0.450 0.000 0.957 17 V HN 0.656 nan 8.190 nan 0.000 0.486 18 V N 5.073 124.781 119.914 -0.343 0.000 2.409 18 V HA 0.462 4.586 4.120 0.005 0.000 0.291 18 V C -0.888 175.068 176.094 -0.230 0.000 1.020 18 V CA -0.638 61.543 62.300 -0.199 0.000 0.848 18 V CB 1.213 33.001 31.823 -0.059 0.000 0.990 18 V HN 0.699 nan 8.190 nan 0.000 0.430 19 Y N 2.537 122.867 120.300 0.051 0.000 2.487 19 Y HA 0.527 5.081 4.550 0.006 0.000 0.337 19 Y C 0.292 176.215 175.900 0.037 0.000 1.076 19 Y CA -1.239 56.882 58.100 0.036 0.000 1.115 19 Y CB 1.665 40.126 38.460 0.002 0.000 1.235 19 Y HN 0.482 nan 8.280 nan 0.000 0.468 20 K N 1.864 122.387 120.400 0.204 0.000 2.227 20 K HA 0.812 5.135 4.320 0.005 0.000 0.280 20 K C -1.137 175.451 176.600 -0.020 0.000 1.041 20 K CA -0.252 56.039 56.287 0.006 0.000 0.905 20 K CB 0.521 32.945 32.500 -0.126 0.000 1.068 20 K HN 0.828 nan 8.250 nan 0.000 0.470 21 A N 3.978 126.773 122.820 -0.041 0.000 2.569 21 A HA 0.588 4.911 4.320 0.005 0.000 0.290 21 A C -1.467 176.147 177.584 0.049 0.000 1.136 21 A CA -0.924 51.128 52.037 0.026 0.000 0.710 21 A CB 1.560 20.619 19.000 0.100 0.000 1.303 21 A HN 0.804 nan 8.150 nan 0.000 0.413 22 R N 1.437 121.984 120.500 0.077 0.000 2.480 22 R HA 0.277 4.620 4.340 0.005 0.000 0.306 22 R C -1.129 175.165 176.300 -0.010 0.000 0.958 22 R CA -0.625 55.492 56.100 0.028 0.000 0.861 22 R CB 1.047 31.327 30.300 -0.033 0.000 1.171 22 R HN 0.842 nan 8.270 nan 0.000 0.445 23 N N 3.777 122.429 118.700 -0.081 0.000 2.442 23 N HA 0.001 4.744 4.740 0.005 0.000 0.265 23 N C 0.168 175.529 175.510 -0.248 0.000 1.138 23 N CA 0.353 53.187 53.050 -0.360 0.000 0.956 23 N CB 1.158 39.475 38.487 -0.283 0.000 1.067 23 N HN 0.642 nan 8.380 nan 0.000 0.474 24 K N 3.220 123.449 120.400 -0.285 0.000 2.057 24 K HA -0.075 4.248 4.320 0.005 0.000 0.207 24 K C 1.729 178.242 176.600 -0.145 0.000 1.049 24 K CA 1.134 57.316 56.287 -0.176 0.000 0.931 24 K CB 0.115 32.517 32.500 -0.163 0.000 0.714 24 K HN 0.510 nan 8.250 nan 0.000 0.440 25 L N 0.582 121.701 121.223 -0.173 0.000 2.005 25 L HA -0.175 4.168 4.340 0.005 0.000 0.207 25 L C 2.753 179.568 176.870 -0.093 0.000 1.072 25 L CA 1.850 56.616 54.840 -0.122 0.000 0.744 25 L CB -0.908 41.074 42.059 -0.128 0.000 0.895 25 L HN 0.359 nan 8.230 nan 0.000 0.433 26 T N -4.109 110.386 114.554 -0.099 0.000 3.035 26 T HA 0.195 4.548 4.350 0.005 0.000 0.259 26 T C 1.560 176.230 174.700 -0.050 0.000 1.078 26 T CA 0.568 62.631 62.100 -0.061 0.000 1.132 26 T CB 0.437 69.278 68.868 -0.045 0.000 0.900 26 T HN 0.499 nan 8.240 nan 0.000 0.480 27 G N 1.127 109.887 108.800 -0.067 0.000 2.179 27 G HA2 -0.262 3.702 3.960 0.005 0.000 0.260 27 G HA3 -0.262 3.702 3.960 0.005 0.000 0.260 27 G C -0.080 174.802 174.900 -0.029 0.000 0.977 27 G CA 0.287 45.357 45.100 -0.049 0.000 0.641 27 G HN 0.855 nan 8.290 nan 0.000 0.533 28 E N 0.760 120.949 120.200 -0.018 0.000 2.354 28 E HA 0.489 4.842 4.350 0.005 0.000 0.269 28 E C 0.870 177.481 176.600 0.018 0.000 1.036 28 E CA 0.071 56.478 56.400 0.012 0.000 0.876 28 E CB 1.210 30.930 29.700 0.034 0.000 1.009 28 E HN 1.091 nan 8.360 nan 0.000 0.416 29 V N 2.844 122.759 119.914 0.002 0.000 2.465 29 V HA 0.678 4.801 4.120 0.005 0.000 0.279 29 V C -0.016 176.076 176.094 -0.003 0.000 1.045 29 V CA -0.646 61.614 62.300 -0.066 0.000 0.938 29 V CB 1.120 32.815 31.823 -0.213 0.000 0.986 29 V HN 0.491 nan 8.190 nan 0.000 0.467 30 V N 3.537 123.463 119.914 0.021 0.000 3.158 30 V HA 0.960 5.083 4.120 0.005 0.000 0.311 30 V C 0.049 176.231 176.094 0.146 0.000 1.181 30 V CA -0.183 62.200 62.300 0.138 0.000 1.054 30 V CB 2.462 34.397 31.823 0.186 0.000 1.085 30 V HN 1.528 nan 8.190 nan 0.000 0.446 31 A N 3.477 126.450 122.820 0.254 0.000 2.258 31 A HA 0.722 5.045 4.320 0.005 0.000 0.316 31 A C -1.033 176.658 177.584 0.179 0.000 1.279 31 A CA -0.433 51.770 52.037 0.276 0.000 0.876 31 A CB 0.729 19.921 19.000 0.321 0.000 1.170 31 A HN 0.723 nan 8.150 nan 0.000 0.520 32 L N 2.954 124.238 121.223 0.102 0.000 2.272 32 L HA 0.486 4.830 4.340 0.005 0.000 0.289 32 L C -0.565 176.366 176.870 0.101 0.000 1.032 32 L CA 0.083 54.930 54.840 0.010 0.000 0.810 32 L CB 1.040 43.038 42.059 -0.103 0.000 1.205 32 L HN 0.700 nan 8.230 nan 0.000 0.422 33 K N 5.677 126.158 120.400 0.134 0.000 2.450 33 K HA 0.390 4.714 4.320 0.005 0.000 0.257 33 K C -0.719 175.947 176.600 0.110 0.000 0.953 33 K CA -0.702 55.660 56.287 0.124 0.000 0.844 33 K CB 2.243 34.870 32.500 0.212 0.000 1.103 33 K HN 0.442 nan 8.250 nan 0.000 0.429 34 K N 3.116 123.548 120.400 0.054 0.000 2.297 34 K HA 0.297 4.620 4.320 0.005 0.000 0.286 34 K C -0.129 176.355 176.600 -0.193 0.000 1.053 34 K CA -0.581 55.699 56.287 -0.010 0.000 0.940 34 K CB 0.762 33.278 32.500 0.026 0.000 1.019 34 K HN 0.317 nan 8.250 nan 0.000 0.475 35 I N 4.668 125.052 120.570 -0.308 0.000 2.307 35 I HA 0.228 4.401 4.170 0.005 0.000 0.289 35 I C 0.338 176.210 176.117 -0.409 0.000 1.021 35 I CA -0.280 60.762 61.300 -0.431 0.000 1.224 35 I CB 0.422 37.993 38.000 -0.715 0.000 1.376 35 I HN 0.664 nan 8.210 nan 0.000 0.470 42 E N 0.349 120.548 120.200 -0.002 0.000 2.399 42 E HA 0.443 4.797 4.350 0.005 0.000 0.205 42 E C 1.447 178.060 176.600 0.022 0.000 0.906 42 E CA 0.998 57.404 56.400 0.010 0.000 0.998 42 E CB 1.330 31.038 29.700 0.013 0.000 1.002 42 E HN 0.591 nan 8.360 nan 0.000 0.501 43 G N 0.227 109.046 108.800 0.033 0.000 4.199 43 G HA2 -0.063 3.900 3.960 0.005 0.000 0.220 43 G HA3 -0.063 3.900 3.960 0.005 0.000 0.220 43 G C -0.182 174.790 174.900 0.119 0.000 0.841 43 G CA -0.230 44.913 45.100 0.073 0.000 0.973 43 G HN 0.039 nan 8.290 nan 0.000 0.743 44 V N 0.884 120.823 119.914 0.042 0.000 3.585 44 V HA -0.124 4.000 4.120 0.005 0.000 0.489 44 V C -1.365 174.746 176.094 0.029 0.000 0.682 44 V CA -0.174 62.115 62.300 -0.018 0.000 2.013 44 V CB -0.975 30.717 31.823 -0.219 0.000 2.442 44 V HN 0.601 nan 8.190 nan 0.000 0.504 45 P HA 0.177 nan 4.420 nan 0.000 0.269 45 P C 1.112 178.428 177.300 0.027 0.000 1.209 45 P CA 0.504 63.623 63.100 0.031 0.000 0.776 45 P CB 1.165 32.882 31.700 0.028 0.000 0.876 46 S N 1.247 116.966 115.700 0.033 0.000 2.419 46 S HA -0.174 4.299 4.470 0.005 0.000 0.233 46 S C 1.735 176.341 174.600 0.009 0.000 1.016 46 S CA 1.750 59.968 58.200 0.029 0.000 0.974 46 S CB -1.757 61.461 63.200 0.030 0.000 0.786 46 S HN 0.673 nan 8.310 nan 0.000 0.492 47 T N 0.505 115.061 114.554 0.004 0.000 2.746 47 T HA 0.098 4.451 4.350 0.005 0.000 0.267 47 T C 2.034 176.711 174.700 -0.039 0.000 1.039 47 T CA 1.135 63.228 62.100 -0.012 0.000 1.142 47 T CB -0.985 67.879 68.868 -0.007 0.000 0.866 47 T HN 0.564 nan 8.240 nan 0.000 0.444 48 A N 1.897 124.696 122.820 -0.036 0.000 1.902 48 A HA 0.087 4.410 4.320 0.005 0.000 0.217 48 A C 2.447 179.982 177.584 -0.081 0.000 1.181 48 A CA 1.310 53.297 52.037 -0.083 0.000 0.623 48 A CB -0.724 18.303 19.000 0.044 0.000 0.818 48 A HN 0.480 nan 8.150 nan 0.000 0.443 49 I N -0.458 120.090 120.570 -0.036 0.000 2.163 49 I HA -0.222 3.951 4.170 0.005 0.000 0.243 49 I C 2.596 178.696 176.117 -0.029 0.000 1.085 49 I CA 1.735 63.019 61.300 -0.028 0.000 1.347 49 I CB -1.249 36.756 38.000 0.007 0.000 1.044 49 I HN 0.283 nan 8.210 nan 0.000 0.408 50 R N 0.535 121.021 120.500 -0.024 0.000 2.096 50 R HA -0.130 4.213 4.340 0.005 0.000 0.235 50 R C 2.244 178.519 176.300 -0.040 0.000 1.127 50 R CA 0.926 57.013 56.100 -0.022 0.000 0.968 50 R CB -0.126 30.166 30.300 -0.013 0.000 0.861 50 R HN 0.338 nan 8.270 nan 0.000 0.440 51 E N 0.362 120.520 120.200 -0.070 0.000 2.031 51 E HA -0.170 4.184 4.350 0.005 0.000 0.193 51 E C 2.001 178.540 176.600 -0.101 0.000 0.994 51 E CA 1.014 57.358 56.400 -0.094 0.000 0.800 51 E CB -0.173 29.435 29.700 -0.153 0.000 0.752 51 E HN 0.239 nan 8.360 nan 0.000 0.447 52 I N 1.352 121.844 120.570 -0.129 0.000 2.208 52 I HA -0.209 3.964 4.170 0.005 0.000 0.245 52 I C 2.278 178.364 176.117 -0.052 0.000 1.097 52 I CA 1.072 62.312 61.300 -0.101 0.000 1.363 52 I CB -1.284 36.669 38.000 -0.079 0.000 1.051 52 I HN -0.038 nan 8.210 nan 0.000 0.413 53 S N 1.046 116.723 115.700 -0.039 0.000 2.400 53 S HA -0.104 4.369 4.470 0.005 0.000 0.232 53 S C 2.077 176.667 174.600 -0.016 0.000 1.025 53 S CA 1.015 59.202 58.200 -0.022 0.000 0.993 53 S CB -0.332 62.861 63.200 -0.010 0.000 0.808 53 S HN 0.405 nan 8.310 nan 0.000 0.478 54 L N 0.921 122.134 121.223 -0.017 0.000 2.191 54 L HA -0.050 4.293 4.340 0.005 0.000 0.212 54 L C 2.002 178.869 176.870 -0.005 0.000 1.103 54 L CA 0.838 55.673 54.840 -0.008 0.000 0.769 54 L CB -0.649 41.406 42.059 -0.008 0.000 0.908 54 L HN 0.305 nan 8.230 nan 0.000 0.438 55 L N -0.263 120.957 121.223 -0.005 0.000 2.275 55 L HA -0.160 4.183 4.340 0.005 0.000 0.215 55 L C 2.423 179.305 176.870 0.020 0.000 1.119 55 L CA 0.982 55.833 54.840 0.018 0.000 0.790 55 L CB -0.441 41.641 42.059 0.039 0.000 0.919 55 L HN 0.242 nan 8.230 nan 0.000 0.443 56 K N 0.023 120.422 120.400 -0.001 0.000 2.280 56 K HA -0.183 4.140 4.320 0.005 0.000 0.202 56 K C 1.652 178.258 176.600 0.010 0.000 1.047 56 K CA 1.015 57.300 56.287 -0.004 0.000 0.942 56 K CB 0.050 32.541 32.500 -0.015 0.000 0.739 56 K HN 0.152 nan 8.250 nan 0.000 0.457 57 E N 0.581 120.788 120.200 0.011 0.000 2.447 57 E HA 0.052 4.405 4.350 0.005 0.000 0.195 57 E C 0.178 176.794 176.600 0.027 0.000 1.028 57 E CA 0.065 56.476 56.400 0.018 0.000 0.876 57 E CB 0.287 29.997 29.700 0.017 0.000 0.885 57 E HN 0.115 nan 8.360 nan 0.000 0.500 58 L N 2.167 123.404 121.223 0.024 0.000 2.382 58 L HA 0.186 4.529 4.340 0.005 0.000 0.259 58 L C -0.993 175.977 176.870 0.167 0.000 1.291 58 L CA 0.114 55.000 54.840 0.076 0.000 1.176 58 L CB -0.462 41.598 42.059 0.002 0.000 1.373 58 L HN -0.020 nan 8.230 nan 0.000 0.426 59 N N 2.025 120.790 118.700 0.109 0.000 2.421 59 N HA 0.467 5.210 4.740 0.005 0.000 0.285 59 N C -1.192 174.080 175.510 -0.398 0.000 1.027 59 N CA -0.639 52.367 53.050 -0.072 0.000 0.918 59 N CB 1.054 39.507 38.487 -0.057 0.000 1.152 59 N HN 0.444 nan 8.380 nan 0.000 0.485 60 H N 1.151 119.921 119.070 -0.500 0.000 3.079 60 H HA 0.256 4.815 4.556 0.005 0.000 0.356 60 H C -2.326 172.800 175.328 -0.336 0.000 1.221 60 H CA -1.484 54.168 56.048 -0.661 0.000 1.185 60 H CB 1.839 30.979 29.762 -1.037 0.000 1.882 60 H HN 0.294 nan 8.280 nan 0.000 0.543 61 P HA -0.059 nan 4.420 nan 0.000 0.219 61 P C -0.230 176.976 177.300 -0.156 0.000 1.146 61 P CA 1.377 64.246 63.100 -0.385 0.000 0.808 61 P CB 0.203 31.631 31.700 -0.452 0.000 0.779 62 N N -1.195 117.535 118.700 0.050 0.000 2.279 62 N HA 0.224 4.967 4.740 0.005 0.000 0.226 62 N C -0.269 175.274 175.510 0.054 0.000 1.126 62 N CA -0.040 53.055 53.050 0.075 0.000 0.846 62 N CB 0.140 38.682 38.487 0.090 0.000 1.050 62 N HN 0.133 nan 8.380 nan 0.000 0.502 63 I N 0.700 121.294 120.570 0.041 0.000 2.466 63 I HA 0.226 4.399 4.170 0.005 0.000 0.289 63 I C -0.321 175.825 176.117 0.047 0.000 1.026 63 I CA -1.148 60.175 61.300 0.038 0.000 1.078 63 I CB 2.293 40.295 38.000 0.004 0.000 1.249 63 I HN -0.233 nan 8.210 nan 0.000 0.429 64 V N 6.398 126.351 119.914 0.065 0.000 2.458 64 V HA -0.059 4.064 4.120 0.005 0.000 0.287 64 V C 0.748 176.956 176.094 0.191 0.000 1.009 64 V CA 0.048 62.396 62.300 0.080 0.000 1.091 64 V CB 0.124 31.949 31.823 0.004 0.000 0.960 64 V HN 0.664 nan 8.190 nan 0.000 0.476 65 K N 4.667 125.166 120.400 0.164 0.000 2.416 65 K HA 0.137 4.460 4.320 0.005 0.000 0.283 65 K C -0.379 176.370 176.600 0.247 0.000 1.037 65 K CA -0.644 55.740 56.287 0.163 0.000 0.995 65 K CB 0.461 33.010 32.500 0.083 0.000 0.938 65 K HN 0.525 nan 8.250 nan 0.000 0.475 66 L N 6.558 127.874 121.223 0.155 0.000 2.283 66 L HA 0.103 4.446 4.340 0.005 0.000 0.287 66 L C 0.146 176.947 176.870 -0.114 0.000 1.073 66 L CA 0.062 54.826 54.840 -0.127 0.000 0.822 66 L CB 0.629 42.602 42.059 -0.143 0.000 1.186 66 L HN 0.771 nan 8.230 nan 0.000 0.436 67 L N 3.481 124.626 121.223 -0.130 0.000 2.102 67 L HA 0.268 4.612 4.340 0.005 0.000 0.202 67 L C 0.555 177.393 176.870 -0.054 0.000 1.076 67 L CA 1.007 55.820 54.840 -0.045 0.000 0.761 67 L CB -0.572 41.498 42.059 0.018 0.000 0.921 67 L HN 0.644 nan 8.230 nan 0.000 0.444 68 D N -2.381 117.954 120.400 -0.108 0.000 2.623 68 D HA 0.411 5.054 4.640 0.005 0.000 0.241 68 D C -1.423 174.817 176.300 -0.100 0.000 1.241 68 D CA -0.243 53.721 54.000 -0.060 0.000 0.788 68 D CB 3.210 44.027 40.800 0.029 0.000 1.413 68 D HN -0.391 nan 8.370 nan 0.000 0.429 69 V N 2.069 121.959 119.914 -0.039 0.000 2.407 69 V HA 0.463 4.587 4.120 0.005 0.000 0.291 69 V C -0.029 176.095 176.094 0.050 0.000 1.018 69 V CA -0.565 61.722 62.300 -0.021 0.000 0.842 69 V CB 1.406 33.216 31.823 -0.021 0.000 0.996 69 V HN 0.356 nan 8.190 nan 0.000 0.426 70 I N 4.657 125.284 120.570 0.094 0.000 2.354 70 I HA 0.410 4.583 4.170 0.005 0.000 0.286 70 I C -0.213 176.044 176.117 0.235 0.000 1.007 70 I CA -0.285 61.121 61.300 0.175 0.000 1.167 70 I CB 0.901 39.030 38.000 0.215 0.000 1.320 70 I HN 0.662 nan 8.210 nan 0.000 0.458 71 H N 5.869 124.981 119.070 0.071 0.000 2.685 71 H HA 0.535 5.094 4.556 0.006 0.000 0.307 71 H C -1.183 174.174 175.328 0.049 0.000 1.017 71 H CA -0.330 55.735 56.048 0.028 0.000 1.237 71 H CB 1.005 30.770 29.762 0.005 0.000 1.409 71 H HN 0.559 nan 8.280 nan 0.000 0.488 72 T N 3.468 118.103 114.554 0.135 0.000 2.894 72 T HA 0.060 4.413 4.350 0.005 0.000 0.309 72 T C -0.173 174.544 174.700 0.029 0.000 1.208 72 T CA -0.912 61.207 62.100 0.030 0.000 1.016 72 T CB 1.729 70.662 68.868 0.109 0.000 1.192 72 T HN 0.700 nan 8.240 nan 0.000 0.491 73 E N 1.236 121.424 120.200 -0.020 0.000 2.539 73 E HA -0.217 4.136 4.350 0.005 0.000 0.253 73 E C -0.132 176.463 176.600 -0.008 0.000 1.145 73 E CA 0.817 57.215 56.400 -0.003 0.000 0.738 73 E CB -1.899 27.827 29.700 0.043 0.000 1.308 73 E HN 0.755 nan 8.360 nan 0.000 0.409 74 N N -0.954 117.710 118.700 -0.060 0.000 2.740 74 N HA -0.207 4.536 4.740 0.005 0.000 0.248 74 N C -1.120 174.457 175.510 0.113 0.000 1.062 74 N CA 1.489 54.564 53.050 0.042 0.000 0.704 74 N CB -0.162 38.341 38.487 0.026 0.000 0.968 74 N HN 0.183 nan 8.380 nan 0.000 0.547 75 K N 0.235 120.709 120.400 0.124 0.000 2.422 75 K HA 0.509 4.833 4.320 0.005 0.000 0.251 75 K C -0.525 175.959 176.600 -0.195 0.000 0.933 75 K CA -0.518 55.699 56.287 -0.117 0.000 0.798 75 K CB 2.328 34.688 32.500 -0.233 0.000 1.238 75 K HN 0.129 nan 8.250 nan 0.000 0.428 76 L N 3.100 124.049 121.223 -0.457 0.000 2.322 76 L HA 0.483 4.827 4.340 0.005 0.000 0.281 76 L C -1.410 175.128 176.870 -0.553 0.000 1.014 76 L CA -0.887 53.696 54.840 -0.428 0.000 0.815 76 L CB 0.742 42.560 42.059 -0.402 0.000 1.247 76 L HN 0.512 nan 8.230 nan 0.000 0.421 77 Y N 4.668 124.928 120.300 -0.067 0.000 2.361 77 Y HA 0.475 5.028 4.550 0.005 0.000 0.337 77 Y C -0.433 175.408 175.900 -0.099 0.000 0.965 77 Y CA -0.694 57.356 58.100 -0.082 0.000 1.091 77 Y CB 1.860 40.270 38.460 -0.084 0.000 1.182 77 Y HN 0.319 nan 8.280 nan 0.000 0.450 78 L N 4.257 125.513 121.223 0.055 0.000 2.307 78 L HA 0.643 4.987 4.340 0.005 0.000 0.284 78 L C -0.791 175.987 176.870 -0.154 0.000 1.023 78 L CA -1.179 53.605 54.840 -0.093 0.000 0.810 78 L CB 1.462 43.500 42.059 -0.034 0.000 1.231 78 L HN 0.325 nan 8.230 nan 0.000 0.423 79 V N 3.718 123.458 119.914 -0.289 0.000 2.333 79 V HA 0.405 4.528 4.120 0.005 0.000 0.274 79 V C -0.307 175.625 176.094 -0.270 0.000 1.028 79 V CA -0.262 61.913 62.300 -0.208 0.000 0.851 79 V CB 0.853 32.594 31.823 -0.138 0.000 1.000 79 V HN 0.391 nan 8.190 nan 0.000 0.456 80 F N 1.586 121.561 119.950 0.041 0.000 2.575 80 F HA 0.461 4.991 4.527 0.005 0.000 0.330 80 F C 0.662 176.514 175.800 0.088 0.000 1.056 80 F CA -0.954 57.084 58.000 0.063 0.000 0.964 80 F CB 1.301 40.337 39.000 0.061 0.000 1.258 80 F HN 0.499 nan 8.300 nan 0.000 0.484 81 E N 1.408 121.802 120.200 0.323 0.000 2.415 81 E HA 0.038 4.391 4.350 0.005 0.000 0.262 81 E C -1.489 175.248 176.600 0.229 0.000 1.038 81 E CA -0.163 56.368 56.400 0.218 0.000 0.921 81 E CB 0.585 30.375 29.700 0.150 0.000 0.950 81 E HN 0.472 nan 8.360 nan 0.000 0.438 82 F N 4.764 124.743 119.950 0.048 0.000 2.436 82 F HA 0.443 4.973 4.527 0.006 0.000 0.340 82 F C -1.510 174.256 175.800 -0.056 0.000 1.113 82 F CA -0.789 57.203 58.000 -0.014 0.000 1.022 82 F CB 0.701 39.672 39.000 -0.048 0.000 1.128 82 F HN 0.354 nan 8.300 nan 0.000 0.466 83 L N 5.808 126.472 121.223 -0.932 0.000 2.362 83 L HA 0.343 4.687 4.340 0.005 0.000 0.271 83 L C 0.351 176.539 176.870 -1.136 0.000 1.002 83 L CA -0.475 53.942 54.840 -0.705 0.000 0.818 83 L CB 1.862 43.718 42.059 -0.338 0.000 1.298 83 L HN 0.642 nan 8.230 nan 0.000 0.420 84 H N -0.217 118.519 119.070 -0.556 0.000 2.546 84 H HA 0.105 4.665 4.556 0.005 0.000 0.277 84 H C 0.069 175.294 175.328 -0.172 0.000 1.004 84 H CA 0.647 56.522 56.048 -0.288 0.000 1.231 84 H CB 0.233 29.992 29.762 -0.005 0.000 1.382 84 H HN 0.504 nan 8.280 nan 0.000 0.580 85 Q N 0.597 120.337 119.800 -0.099 0.000 2.527 85 Q HA 0.192 4.535 4.340 0.005 0.000 0.280 85 Q C -1.779 174.162 176.000 -0.097 0.000 0.977 85 Q CA -1.003 54.770 55.803 -0.051 0.000 0.837 85 Q CB 1.790 30.541 28.738 0.022 0.000 1.454 85 Q HN 0.259 nan 8.270 nan 0.000 0.387 86 D N 1.157 121.525 120.400 -0.054 0.000 2.384 86 D HA 0.200 4.844 4.640 0.005 0.000 0.250 86 D C 0.551 176.846 176.300 -0.008 0.000 1.029 86 D CA -0.743 53.214 54.000 -0.071 0.000 0.990 86 D CB 0.841 41.600 40.800 -0.069 0.000 1.175 86 D HN 0.471 nan 8.370 nan 0.000 0.532 87 L N 0.024 121.228 121.223 -0.031 0.000 2.201 87 L HA -0.040 4.304 4.340 0.005 0.000 0.212 87 L C 1.935 178.876 176.870 0.119 0.000 1.105 87 L CA 1.740 56.617 54.840 0.061 0.000 0.775 87 L CB -0.849 41.206 42.059 -0.006 0.000 0.913 87 L HN 0.562 nan 8.230 nan 0.000 0.440 88 K N 0.254 120.687 120.400 0.055 0.000 2.002 88 K HA -0.187 4.136 4.320 0.005 0.000 0.209 88 K C 2.015 178.668 176.600 0.089 0.000 1.048 88 K CA 1.901 58.226 56.287 0.064 0.000 0.930 88 K CB -0.238 32.277 32.500 0.025 0.000 0.714 88 K HN 0.297 nan 8.250 nan 0.000 0.438 89 K N -0.760 119.696 120.400 0.093 0.000 2.057 89 K HA -0.104 4.219 4.320 0.005 0.000 0.207 89 K C 2.092 178.789 176.600 0.162 0.000 1.049 89 K CA 1.450 57.802 56.287 0.108 0.000 0.931 89 K CB -0.364 32.196 32.500 0.101 0.000 0.714 89 K HN 0.119 nan 8.250 nan 0.000 0.440 90 F N 1.598 121.574 119.950 0.044 0.000 2.171 90 F HA -0.127 4.403 4.527 0.005 0.000 0.300 90 F C 2.034 177.885 175.800 0.085 0.000 1.090 90 F CA 1.414 59.456 58.000 0.069 0.000 1.293 90 F CB -0.090 38.951 39.000 0.068 0.000 1.013 90 F HN -0.055 nan 8.300 nan 0.000 0.486 91 M N -0.378 119.255 119.600 0.055 0.000 2.132 91 M HA -0.195 4.288 4.480 0.005 0.000 0.263 91 M C 1.742 178.013 176.300 -0.048 0.000 1.065 91 M CA 1.578 56.859 55.300 -0.031 0.000 1.122 91 M CB -0.517 32.124 32.600 0.068 0.000 1.365 91 M HN 0.001 nan 8.290 nan 0.000 0.411 92 D N 0.581 120.983 120.400 0.004 0.000 2.144 92 D HA -0.083 4.560 4.640 0.005 0.000 0.199 92 D C 1.761 178.049 176.300 -0.020 0.000 0.984 92 D CA 1.463 55.467 54.000 0.007 0.000 0.834 92 D CB -0.080 40.740 40.800 0.034 0.000 0.955 92 D HN 0.328 nan 8.370 nan 0.000 0.465 93 A N -0.121 122.679 122.820 -0.034 0.000 2.206 93 A HA 0.047 4.371 4.320 0.005 0.000 0.211 93 A C 1.760 179.287 177.584 -0.094 0.000 1.158 93 A CA 0.558 52.573 52.037 -0.035 0.000 0.761 93 A CB 0.215 19.231 19.000 0.027 0.000 0.801 93 A HN 0.048 nan 8.150 nan 0.000 0.473 94 S N -0.940 114.659 115.700 -0.167 0.000 2.663 94 S HA 0.413 4.887 4.470 0.005 0.000 0.243 94 S C 1.593 176.133 174.600 -0.100 0.000 1.009 94 S CA 0.233 58.334 58.200 -0.164 0.000 0.988 94 S CB 0.546 63.538 63.200 -0.347 0.000 0.896 94 S HN 0.665 nan 8.310 nan 0.000 0.502 95 A N 1.629 124.406 122.820 -0.071 0.000 1.902 95 A HA -0.055 4.268 4.320 0.005 0.000 0.217 95 A C 1.865 179.425 177.584 -0.041 0.000 1.181 95 A CA 1.345 53.355 52.037 -0.046 0.000 0.623 95 A CB -0.535 18.448 19.000 -0.029 0.000 0.818 95 A HN 0.413 nan 8.150 nan 0.000 0.443 96 L N 0.000 121.198 121.223 -0.043 0.000 2.042 96 L HA -0.141 4.202 4.340 0.005 0.000 0.210 96 L C 2.714 179.562 176.870 -0.037 0.000 1.076 96 L CA 2.525 57.342 54.840 -0.038 0.000 0.749 96 L CB -0.733 41.301 42.059 -0.042 0.000 0.893 96 L HN 0.669 nan 8.230 nan 0.000 0.432 97 T N -4.863 109.667 114.554 -0.039 0.000 2.971 97 T HA 0.523 4.876 4.350 0.005 0.000 0.252 97 T C 0.926 175.615 174.700 -0.019 0.000 1.022 97 T CA 0.198 62.282 62.100 -0.027 0.000 0.980 97 T CB 0.230 69.082 68.868 -0.026 0.000 1.044 97 T HN 0.442 nan 8.240 nan 0.000 0.501 98 G N 1.725 110.508 108.800 -0.028 0.000 2.731 98 G HA2 -0.105 3.858 3.960 0.005 0.000 0.686 98 G HA3 -0.105 3.858 3.960 0.005 0.000 0.686 98 G C -0.505 174.389 174.900 -0.009 0.000 1.395 98 G CA -0.659 44.427 45.100 -0.024 0.000 0.870 98 G HN 0.653 nan 8.290 nan 0.000 0.591 99 I N 2.797 123.361 120.570 -0.011 0.000 2.598 99 I HA 0.125 4.298 4.170 0.005 0.000 0.284 99 I C -1.424 174.716 176.117 0.039 0.000 1.140 99 I CA -1.239 60.070 61.300 0.016 0.000 1.420 99 I CB 0.668 38.715 38.000 0.078 0.000 1.387 99 I HN 0.250 nan 8.210 nan 0.000 0.553 100 P HA -0.084 nan 4.420 nan 0.000 0.264 100 P C 0.569 177.882 177.300 0.023 0.000 1.183 100 P CA -0.212 62.904 63.100 0.028 0.000 0.763 100 P CB 0.576 32.291 31.700 0.025 0.000 0.807 101 L N 7.460 128.704 121.223 0.035 0.000 2.043 101 L HA -0.135 4.208 4.340 0.005 0.000 0.212 101 L C -0.922 175.959 176.870 0.019 0.000 1.075 101 L CA 2.585 57.461 54.840 0.060 0.000 0.752 101 L CB -1.988 40.109 42.059 0.063 0.000 0.891 101 L HN 0.415 nan 8.230 nan 0.000 0.432 102 P HA -0.171 nan 4.420 nan 0.000 0.216 102 P C 1.877 179.124 177.300 -0.089 0.000 1.150 102 P CA 1.134 64.195 63.100 -0.066 0.000 0.837 102 P CB -0.061 31.603 31.700 -0.061 0.000 0.786 103 L N -1.084 120.069 121.223 -0.117 0.000 2.109 103 L HA -0.030 4.314 4.340 0.005 0.000 0.207 103 L C 2.100 178.795 176.870 -0.292 0.000 1.086 103 L CA 1.476 56.147 54.840 -0.282 0.000 0.760 103 L CB -1.021 40.851 42.059 -0.313 0.000 0.910 103 L HN -0.122 nan 8.230 nan 0.000 0.437 104 I N -0.472 120.066 120.570 -0.053 0.000 2.179 104 I HA -0.330 3.844 4.170 0.005 0.000 0.242 104 I C 2.521 178.749 176.117 0.185 0.000 1.088 104 I CA 1.530 62.906 61.300 0.125 0.000 1.357 104 I CB -0.345 37.799 38.000 0.239 0.000 1.051 104 I HN 0.294 nan 8.210 nan 0.000 0.409 105 K N 0.498 120.981 120.400 0.140 0.000 2.057 105 K HA -0.210 4.113 4.320 0.005 0.000 0.207 105 K C 2.364 179.108 176.600 0.239 0.000 1.049 105 K CA 1.754 58.136 56.287 0.158 0.000 0.931 105 K CB -0.095 32.316 32.500 -0.149 0.000 0.714 105 K HN 0.140 nan 8.250 nan 0.000 0.440 106 S N -0.451 115.310 115.700 0.102 0.000 2.356 106 S HA -0.164 4.309 4.470 0.005 0.000 0.223 106 S C 1.917 176.700 174.600 0.304 0.000 1.032 106 S CA 1.022 59.312 58.200 0.151 0.000 1.005 106 S CB -0.382 62.824 63.200 0.010 0.000 0.867 106 S HN 0.385 nan 8.310 nan 0.000 0.449 107 Y N 1.117 121.489 120.300 0.120 0.000 2.145 107 Y HA 0.015 4.568 4.550 0.005 0.000 0.286 107 Y C 2.339 178.291 175.900 0.086 0.000 1.145 107 Y CA 0.594 58.742 58.100 0.080 0.000 1.148 107 Y CB -1.311 37.191 38.460 0.071 0.000 0.981 107 Y HN 0.310 nan 8.280 nan 0.000 0.507 108 L N -0.844 120.561 121.223 0.303 0.000 2.083 108 L HA -0.205 4.138 4.340 0.005 0.000 0.209 108 L C 2.231 179.203 176.870 0.170 0.000 1.083 108 L CA 1.453 56.412 54.840 0.197 0.000 0.752 108 L CB -1.124 41.003 42.059 0.113 0.000 0.899 108 L HN 0.122 nan 8.230 nan 0.000 0.433 109 F N 0.213 120.168 119.950 0.008 0.000 2.102 109 F HA -0.237 4.293 4.527 0.004 0.000 0.298 109 F C 2.462 178.133 175.800 -0.216 0.000 1.105 109 F CA 1.984 59.749 58.000 -0.391 0.000 1.239 109 F CB -0.374 38.444 39.000 -0.303 0.000 0.991 109 F HN 0.232 nan 8.300 nan 0.000 0.474 110 Q N -0.571 119.193 119.800 -0.060 0.000 2.079 110 Q HA -0.160 4.183 4.340 0.005 0.000 0.200 110 Q C 2.134 178.059 176.000 -0.126 0.000 0.974 110 Q CA 1.223 56.949 55.803 -0.127 0.000 0.840 110 Q CB -0.316 28.433 28.738 0.018 0.000 0.898 110 Q HN 0.310 nan 8.270 nan 0.000 0.430 111 L N 0.478 121.662 121.223 -0.065 0.000 2.046 111 L HA -0.179 4.165 4.340 0.005 0.000 0.208 111 L C 2.101 178.914 176.870 -0.095 0.000 1.077 111 L CA 1.621 56.426 54.840 -0.058 0.000 0.747 111 L CB -0.841 41.207 42.059 -0.019 0.000 0.896 111 L HN 0.246 nan 8.230 nan 0.000 0.432 112 L N -1.382 119.762 121.223 -0.132 0.000 2.131 112 L HA -0.247 4.096 4.340 0.005 0.000 0.210 112 L C 2.575 179.312 176.870 -0.221 0.000 1.092 112 L CA 1.010 55.761 54.840 -0.150 0.000 0.759 112 L CB -0.369 41.591 42.059 -0.165 0.000 0.903 112 L HN 0.389 nan 8.230 nan 0.000 0.435 113 Q N -0.594 119.022 119.800 -0.307 0.000 2.119 113 Q HA -0.135 4.208 4.340 0.005 0.000 0.201 113 Q C 2.309 178.101 176.000 -0.347 0.000 0.972 113 Q CA 1.368 56.993 55.803 -0.296 0.000 0.847 113 Q CB -0.336 28.238 28.738 -0.273 0.000 0.903 113 Q HN 0.608 nan 8.270 nan 0.000 0.433 114 G N 0.629 109.254 108.800 -0.292 0.000 2.402 114 G HA2 -0.219 3.744 3.960 0.005 0.000 0.216 114 G HA3 -0.219 3.744 3.960 0.005 0.000 0.216 114 G C 1.307 175.997 174.900 -0.350 0.000 1.162 114 G CA 0.494 45.379 45.100 -0.357 0.000 0.777 114 G HN 0.116 nan 8.290 nan 0.000 0.539 115 L N 1.368 122.437 121.223 -0.257 0.000 2.017 115 L HA 0.091 4.434 4.340 0.005 0.000 0.208 115 L C 3.300 179.868 176.870 -0.504 0.000 1.073 115 L CA 1.737 56.336 54.840 -0.402 0.000 0.745 115 L CB -0.819 41.078 42.059 -0.271 0.000 0.894 115 L HN 0.270 nan 8.230 nan 0.000 0.432 116 A N -1.000 121.668 122.820 -0.254 0.000 1.908 116 A HA -0.296 4.027 4.320 0.005 0.000 0.218 116 A C 2.294 179.822 177.584 -0.093 0.000 1.181 116 A CA 1.971 53.941 52.037 -0.111 0.000 0.627 116 A CB -1.027 17.926 19.000 -0.078 0.000 0.818 116 A HN 0.411 nan 8.150 nan 0.000 0.445 117 F N 0.479 120.232 119.950 -0.328 0.000 2.075 117 F HA -0.224 4.306 4.527 0.005 0.000 0.297 117 F C 2.495 178.212 175.800 -0.139 0.000 1.113 117 F CA 1.739 59.581 58.000 -0.264 0.000 1.218 117 F CB -0.800 37.853 39.000 -0.578 0.000 0.984 117 F HN 0.299 nan 8.300 nan 0.000 0.472 118 C N 0.278 119.332 119.300 -0.410 0.000 2.429 118 C HA -0.190 4.273 4.460 0.005 0.000 0.277 118 C C 2.703 177.637 174.990 -0.093 0.000 1.262 118 C CA 1.166 59.909 59.018 -0.459 0.000 1.733 118 C CB -1.654 25.556 27.740 -0.884 0.000 2.010 118 C HN 0.534 nan 8.230 nan 0.000 0.483 119 H N 1.316 120.343 119.070 -0.072 0.000 2.421 119 H HA -0.077 4.482 4.556 0.005 0.000 0.298 119 H C 2.515 177.814 175.328 -0.049 0.000 1.087 119 H CA 1.906 57.957 56.048 0.006 0.000 1.330 119 H CB -0.744 29.045 29.762 0.045 0.000 1.388 119 H HN 0.627 nan 8.280 nan 0.000 0.526 120 S N -0.065 115.642 115.700 0.011 0.000 2.447 120 S HA -0.128 4.346 4.470 0.005 0.000 0.233 120 S C 1.219 175.670 174.600 -0.249 0.000 1.006 120 S CA 0.900 59.033 58.200 -0.111 0.000 0.957 120 S CB -0.297 62.810 63.200 -0.154 0.000 0.773 120 S HN 0.487 nan 8.310 nan 0.000 0.507 121 H N 0.985 119.919 119.070 -0.227 0.000 2.505 121 H HA 0.466 5.025 4.556 0.006 0.000 0.289 121 H C 0.159 175.431 175.328 -0.093 0.000 1.052 121 H CA -0.222 55.704 56.048 -0.203 0.000 1.156 121 H CB 0.151 29.712 29.762 -0.335 0.000 1.507 121 H HN 0.230 nan 8.280 nan 0.000 0.548 122 R N -1.327 119.196 120.500 0.038 0.000 3.758 122 R HA -0.126 4.217 4.340 0.005 0.000 0.299 122 R C -1.031 175.335 176.300 0.109 0.000 1.182 122 R CA 0.502 56.637 56.100 0.058 0.000 0.809 122 R CB -2.763 27.551 30.300 0.023 0.000 1.249 122 R HN 0.082 nan 8.270 nan 0.000 0.497 123 V N 1.447 121.460 119.914 0.164 0.000 2.435 123 V HA 0.514 4.637 4.120 0.005 0.000 0.290 123 V C 0.685 177.059 176.094 0.467 0.000 1.030 123 V CA -0.707 61.733 62.300 0.232 0.000 0.881 123 V CB 1.683 33.604 31.823 0.163 0.000 0.983 123 V HN 0.166 nan 8.190 nan 0.000 0.445 124 L N 2.794 124.255 121.223 0.397 0.000 2.313 124 L HA 0.563 4.906 4.340 0.005 0.000 0.268 124 L C 0.893 177.821 176.870 0.097 0.000 1.010 124 L CA -0.742 54.337 54.840 0.399 0.000 0.814 124 L CB 1.638 43.821 42.059 0.207 0.000 1.304 124 L HN 0.707 nan 8.230 nan 0.000 0.441 125 H N 0.471 119.308 119.070 -0.388 0.000 2.355 125 H HA 0.123 4.682 4.556 0.005 0.000 0.312 125 H C 1.576 176.735 175.328 -0.282 0.000 1.051 125 H CA 1.082 56.694 56.048 -0.728 0.000 1.389 125 H CB 0.540 29.630 29.762 -1.119 0.000 1.455 125 H HN 0.638 nan 8.280 nan 0.000 0.575 126 R N -0.525 119.997 120.500 0.037 0.000 3.749 126 R HA -0.200 4.143 4.340 0.005 0.000 0.476 126 R C -0.938 175.385 176.300 0.039 0.000 0.814 126 R CA 1.476 57.563 56.100 -0.022 0.000 1.494 126 R CB -1.608 28.610 30.300 -0.138 0.000 2.164 126 R HN 0.528 nan 8.270 nan 0.000 0.473 127 D N 0.376 120.927 120.400 0.252 0.000 2.992 127 D HA 0.281 4.925 4.640 0.005 0.000 0.372 127 D C -0.409 175.832 176.300 -0.099 0.000 1.374 127 D CA -0.270 53.809 54.000 0.132 0.000 0.769 127 D CB 0.298 41.172 40.800 0.124 0.000 1.215 127 D HN 0.214 nan 8.370 nan 0.000 0.473 128 L N 1.719 122.730 121.223 -0.352 0.000 2.416 128 L HA 0.307 4.651 4.340 0.005 0.000 0.272 128 L C 0.532 177.174 176.870 -0.379 0.000 1.161 128 L CA 0.392 54.888 54.840 -0.573 0.000 0.845 128 L CB 0.570 42.373 42.059 -0.427 0.000 1.119 128 L HN 0.200 nan 8.230 nan 0.000 0.464 129 K N 1.958 122.080 120.400 -0.462 0.000 2.597 129 K HA 0.366 4.689 4.320 0.005 0.000 0.282 129 K C -2.829 173.497 176.600 -0.456 0.000 0.975 129 K CA -1.464 54.428 56.287 -0.658 0.000 0.867 129 K CB 1.447 33.724 32.500 -0.372 0.000 1.465 129 K HN -0.056 nan 8.250 nan 0.000 0.417 130 P HA -0.206 nan 4.420 nan 0.000 0.217 130 P C 0.696 177.910 177.300 -0.143 0.000 1.148 130 P CA 1.504 64.484 63.100 -0.201 0.000 0.828 130 P CB 0.160 31.810 31.700 -0.083 0.000 0.783 131 Q N -0.494 119.220 119.800 -0.143 0.000 2.170 131 Q HA -0.147 4.197 4.340 0.005 0.000 0.203 131 Q C 1.040 176.969 176.000 -0.119 0.000 0.976 131 Q CA 1.560 57.298 55.803 -0.108 0.000 0.858 131 Q CB -0.890 27.788 28.738 -0.100 0.000 0.907 131 Q HN 0.473 nan 8.270 nan 0.000 0.433 132 N N -0.856 117.757 118.700 -0.146 0.000 2.321 132 N HA 0.141 4.884 4.740 0.005 0.000 0.242 132 N C -1.046 174.379 175.510 -0.141 0.000 1.141 132 N CA -0.050 52.923 53.050 -0.128 0.000 0.864 132 N CB 0.424 38.865 38.487 -0.076 0.000 1.100 132 N HN -0.016 nan 8.380 nan 0.000 0.510 133 L N 1.310 122.438 121.223 -0.159 0.000 2.295 133 L HA 0.483 4.826 4.340 0.005 0.000 0.281 133 L C -0.643 176.117 176.870 -0.184 0.000 1.018 133 L CA -0.621 54.117 54.840 -0.169 0.000 0.841 133 L CB 1.053 43.004 42.059 -0.179 0.000 1.218 133 L HN 0.185 nan 8.230 nan 0.000 0.424 134 L N 5.011 126.120 121.223 -0.189 0.000 2.322 134 L HA 0.680 5.023 4.340 0.005 0.000 0.279 134 L C 0.038 176.758 176.870 -0.251 0.000 1.036 134 L CA -0.738 53.977 54.840 -0.207 0.000 0.807 134 L CB 1.668 43.606 42.059 -0.201 0.000 1.226 134 L HN 0.508 nan 8.230 nan 0.000 0.433 135 I N -0.260 120.154 120.570 -0.259 0.000 2.892 135 I HA 0.664 4.837 4.170 0.005 0.000 0.306 135 I C -1.041 174.968 176.117 -0.180 0.000 1.078 135 I CA -0.735 60.393 61.300 -0.287 0.000 1.032 135 I CB 2.269 40.013 38.000 -0.426 0.000 1.229 135 I HN 0.647 nan 8.210 nan 0.000 0.435 136 N N 0.338 118.958 118.700 -0.134 0.000 2.577 136 N HA 0.349 5.093 4.740 0.005 0.000 0.285 136 N C 0.446 175.913 175.510 -0.073 0.000 1.309 136 N CA -0.198 52.813 53.050 -0.066 0.000 0.798 136 N CB 0.892 39.365 38.487 -0.023 0.000 1.463 136 N HN 0.736 nan 8.380 nan 0.000 0.518 137 T N -3.454 111.066 114.554 -0.057 0.000 3.072 137 T HA -0.011 4.342 4.350 0.005 0.000 0.266 137 T C 0.552 175.234 174.700 -0.031 0.000 1.127 137 T CA 0.976 63.045 62.100 -0.052 0.000 1.107 137 T CB -0.459 68.376 68.868 -0.055 0.000 0.910 137 T HN 0.652 nan 8.240 nan 0.000 0.513 138 E N 0.810 120.996 120.200 -0.022 0.000 2.476 138 E HA 0.357 4.710 4.350 0.005 0.000 0.191 138 E C 1.464 178.065 176.600 0.001 0.000 1.064 138 E CA 0.103 56.497 56.400 -0.010 0.000 0.866 138 E CB -0.131 29.564 29.700 -0.007 0.000 0.952 138 E HN 0.657 nan 8.360 nan 0.000 0.492 139 G N 0.792 109.597 108.800 0.008 0.000 2.157 139 G HA2 -0.284 3.679 3.960 0.005 0.000 0.239 139 G HA3 -0.284 3.679 3.960 0.005 0.000 0.239 139 G C 0.295 175.274 174.900 0.131 0.000 0.982 139 G CA -0.010 45.124 45.100 0.058 0.000 0.650 139 G HN 0.454 nan 8.290 nan 0.000 0.527 140 A N -0.501 122.349 122.820 0.050 0.000 2.279 140 A HA 0.895 5.218 4.320 0.005 0.000 0.303 140 A C -0.093 177.434 177.584 -0.094 0.000 1.108 140 A CA -0.037 52.008 52.037 0.014 0.000 0.830 140 A CB 1.202 20.186 19.000 -0.026 0.000 1.106 140 A HN 1.419 nan 8.150 nan 0.000 0.493 141 I N -0.062 120.416 120.570 -0.153 0.000 2.619 141 I HA 0.524 4.698 4.170 0.005 0.000 0.292 141 I C -1.080 174.931 176.117 -0.176 0.000 1.100 141 I CA -0.528 60.581 61.300 -0.317 0.000 1.043 141 I CB 1.870 39.490 38.000 -0.634 0.000 1.239 141 I HN 0.717 nan 8.210 nan 0.000 0.420 142 K N 6.952 127.254 120.400 -0.163 0.000 2.426 142 K HA 0.555 4.879 4.320 0.005 0.000 0.251 142 K C -1.612 174.950 176.600 -0.063 0.000 0.941 142 K CA -0.834 55.401 56.287 -0.085 0.000 0.808 142 K CB 2.595 35.056 32.500 -0.065 0.000 1.265 142 K HN 0.435 nan 8.250 nan 0.000 0.432 143 L N 2.136 123.370 121.223 0.019 0.000 2.290 143 L HA 0.413 4.756 4.340 0.005 0.000 0.284 143 L C 0.081 177.026 176.870 0.125 0.000 1.078 143 L CA -0.333 54.566 54.840 0.098 0.000 0.815 143 L CB 1.224 43.467 42.059 0.308 0.000 1.162 143 L HN 0.693 nan 8.230 nan 0.000 0.435 144 A N 1.772 124.623 122.820 0.052 0.000 2.306 144 A HA 0.562 4.886 4.320 0.005 0.000 0.330 144 A C 0.071 177.678 177.584 0.040 0.000 1.146 144 A CA -0.458 51.553 52.037 -0.043 0.000 0.827 144 A CB 0.576 19.481 19.000 -0.159 0.000 1.178 144 A HN 0.847 nan 8.150 nan 0.000 0.490 145 D N -1.125 119.165 120.400 -0.184 0.000 2.870 145 D HA -0.168 4.476 4.640 0.005 0.000 0.228 145 D C -0.481 175.706 176.300 -0.188 0.000 1.147 145 D CA 1.144 55.060 54.000 -0.140 0.000 0.757 145 D CB -1.767 38.994 40.800 -0.065 0.000 1.091 145 D HN 0.422 nan 8.370 nan 0.000 0.429 146 F N 0.716 120.598 119.950 -0.113 0.000 2.538 146 F HA 0.371 4.901 4.527 0.005 0.000 0.371 146 F C 1.926 177.654 175.800 -0.120 0.000 1.087 146 F CA 1.852 59.769 58.000 -0.137 0.000 1.250 146 F CB 0.742 39.782 39.000 0.067 0.000 1.110 146 F HN 0.206 nan 8.300 nan 0.000 0.570 147 G N 3.787 112.575 108.800 -0.021 0.000 2.205 147 G HA2 -0.339 3.624 3.960 0.005 0.000 0.261 147 G HA3 -0.339 3.624 3.960 0.005 0.000 0.261 147 G C 0.883 175.717 174.900 -0.109 0.000 0.980 147 G CA 0.447 45.562 45.100 0.025 0.000 0.632 147 G HN 0.595 nan 8.290 nan 0.000 0.533 148 L N 1.060 122.203 121.223 -0.135 0.000 2.141 148 L HA 0.331 4.674 4.340 0.005 0.000 0.209 148 L C 3.207 179.976 176.870 -0.168 0.000 1.094 148 L CA 2.612 57.345 54.840 -0.179 0.000 0.763 148 L CB -0.978 41.133 42.059 0.087 0.000 0.908 148 L HN 0.497 nan 8.230 nan 0.000 0.437 149 A N -0.380 122.415 122.820 -0.043 0.000 1.908 149 A HA -0.271 4.052 4.320 0.005 0.000 0.218 149 A C 2.554 180.136 177.584 -0.003 0.000 1.181 149 A CA 1.994 54.060 52.037 0.049 0.000 0.627 149 A CB -0.577 18.424 19.000 0.000 0.000 0.818 149 A HN 0.383 nan 8.150 nan 0.000 0.445 150 R N -0.602 119.865 120.500 -0.055 0.000 2.075 150 R HA -0.052 4.291 4.340 0.005 0.000 0.232 150 R C 2.316 178.534 176.300 -0.136 0.000 1.126 150 R CA 1.349 57.429 56.100 -0.033 0.000 0.963 150 R CB -0.367 29.926 30.300 -0.012 0.000 0.858 150 R HN 0.453 nan 8.270 nan 0.000 0.435 151 A N 0.555 123.169 122.820 -0.344 0.000 1.855 151 A HA -0.017 4.306 4.320 0.005 0.000 0.215 151 A C 0.244 177.497 177.584 -0.552 0.000 1.191 151 A CA 0.868 52.535 52.037 -0.617 0.000 0.613 151 A CB -0.142 18.157 19.000 -1.169 0.000 0.829 151 A HN 0.248 nan 8.150 nan 0.000 0.442 152 F N -0.210 119.654 119.950 -0.143 0.000 2.449 152 F HA 0.586 5.117 4.527 0.006 0.000 0.342 152 F C 0.851 176.680 175.800 0.048 0.000 1.127 152 F CA -1.485 56.433 58.000 -0.138 0.000 0.975 152 F CB 0.621 39.336 39.000 -0.475 0.000 1.146 152 F HN 0.156 nan 8.300 nan 0.000 0.444 153 G N 1.522 110.464 108.800 0.236 0.000 2.380 153 G HA2 0.279 4.242 3.960 0.005 0.000 0.242 153 G HA3 0.279 4.242 3.960 0.005 0.000 0.242 153 G C -0.363 174.694 174.900 0.262 0.000 1.298 153 G CA -0.499 44.725 45.100 0.206 0.000 0.878 153 G HN 0.688 nan 8.290 nan 0.000 0.542 154 V N 6.023 126.050 119.914 0.189 0.000 2.450 154 V HA 0.221 4.344 4.120 0.005 0.000 0.281 154 V C -0.929 175.208 176.094 0.071 0.000 1.019 154 V CA -1.435 60.935 62.300 0.116 0.000 1.062 154 V CB 0.480 32.329 31.823 0.043 0.000 0.979 154 V HN 0.758 nan 8.190 nan 0.000 0.477 155 P HA 0.140 nan 4.420 nan 0.000 0.276 155 P C 0.666 177.968 177.300 0.003 0.000 1.261 155 P CA -0.199 62.920 63.100 0.031 0.000 0.800 155 P CB 1.793 33.509 31.700 0.027 0.000 1.066 156 V N 0.117 120.037 119.914 0.009 0.000 2.535 156 V HA 0.025 4.149 4.120 0.005 0.000 0.246 156 V C 0.775 176.861 176.094 -0.013 0.000 1.045 156 V CA 1.429 63.729 62.300 -0.000 0.000 1.058 156 V CB -0.387 31.441 31.823 0.009 0.000 0.689 156 V HN 0.485 nan 8.190 nan 0.000 0.461 157 R N 0.193 120.691 120.500 -0.004 0.000 2.750 157 R HA 0.532 4.875 4.340 0.005 0.000 0.281 157 R C -0.046 176.240 176.300 -0.023 0.000 0.972 157 R CA 0.198 56.292 56.100 -0.011 0.000 0.912 157 R CB 1.749 32.065 30.300 0.027 0.000 1.187 157 R HN 0.406 nan 8.270 nan 0.000 0.464 158 T N -1.117 113.406 114.554 -0.051 0.000 2.770 158 T HA 0.060 4.413 4.350 0.005 0.000 0.281 158 T C 1.267 175.937 174.700 -0.049 0.000 0.981 158 T CA -0.201 61.888 62.100 -0.019 0.000 0.955 158 T CB 0.222 69.078 68.868 -0.020 0.000 1.060 158 T HN 0.652 nan 8.240 nan 0.000 0.531 159 Y N -0.236 119.959 120.300 -0.174 0.000 2.384 159 Y HA -0.001 4.552 4.550 0.005 0.000 0.289 159 Y C 2.145 177.815 175.900 -0.383 0.000 1.152 159 Y CA 1.160 59.126 58.100 -0.223 0.000 1.258 159 Y CB -2.045 36.324 38.460 -0.151 0.000 0.979 159 Y HN 0.720 nan 8.280 nan 0.000 0.549 160 T N -3.772 110.188 114.554 -0.991 0.000 3.144 160 T HA 0.109 4.462 4.350 0.005 0.000 0.249 160 T C 0.327 174.737 174.700 -0.483 0.000 1.089 160 T CA 0.475 62.071 62.100 -0.839 0.000 0.989 160 T CB -0.689 67.717 68.868 -0.770 0.000 0.992 160 T HN 0.674 nan 8.240 nan 0.000 0.540 161 H N -0.499 118.464 119.070 -0.178 0.000 3.642 161 H HA -0.121 4.438 4.556 0.005 0.000 0.185 161 H C -0.093 175.174 175.328 -0.102 0.000 0.992 161 H CA 1.100 57.084 56.048 -0.106 0.000 1.216 161 H CB -1.931 27.778 29.762 -0.089 0.000 1.055 161 H HN 0.631 nan 8.280 nan 0.000 0.351 162 E N 1.495 121.653 120.200 -0.069 0.000 2.413 162 E HA 0.272 4.625 4.350 0.005 0.000 0.263 162 E C 0.357 176.920 176.600 -0.062 0.000 1.015 162 E CA -0.060 56.297 56.400 -0.071 0.000 0.916 162 E CB 1.244 30.876 29.700 -0.113 0.000 0.947 162 E HN -0.014 nan 8.360 nan 0.000 0.440 163 V N 4.120 123.997 119.914 -0.061 0.000 2.470 163 V HA -0.012 4.112 4.120 0.005 0.000 0.276 163 V C 0.275 176.310 176.094 -0.099 0.000 1.040 163 V CA -0.319 61.942 62.300 -0.064 0.000 1.008 163 V CB 1.036 32.826 31.823 -0.056 0.000 0.990 163 V HN 0.409 nan 8.190 nan 0.000 0.477 164 V N 4.881 124.743 119.914 -0.086 0.000 2.521 164 V HA 0.048 4.171 4.120 0.005 0.000 0.286 164 V C 0.982 177.005 176.094 -0.119 0.000 1.034 164 V CA 0.282 62.521 62.300 -0.103 0.000 1.045 164 V CB 1.257 33.031 31.823 -0.081 0.000 0.974 164 V HN 1.019 nan 8.190 nan 0.000 0.480 165 T N 5.862 120.307 114.554 -0.181 0.000 2.940 165 T HA 0.133 4.487 4.350 0.005 0.000 0.309 165 T C 0.734 175.376 174.700 -0.098 0.000 1.056 165 T CA -0.308 61.623 62.100 -0.281 0.000 1.137 165 T CB 0.114 68.683 68.868 -0.498 0.000 0.976 165 T HN 0.445 nan 8.240 nan 0.000 0.547 166 L N 3.939 125.142 121.223 -0.033 0.000 2.693 166 L HA 0.201 4.544 4.340 0.005 0.000 0.235 166 L C 1.678 178.667 176.870 0.198 0.000 1.127 166 L CA 0.116 55.011 54.840 0.092 0.000 0.914 166 L CB -0.972 41.138 42.059 0.084 0.000 1.193 166 L HN 0.751 nan 8.230 nan 0.000 0.502 167 W N 0.415 121.617 121.300 -0.163 0.000 2.331 167 W HA -0.194 4.469 4.660 0.005 0.000 0.291 167 W C 1.749 177.974 176.519 -0.490 0.000 1.214 167 W CA 0.761 57.857 57.345 -0.414 0.000 1.228 167 W CB -1.131 27.871 29.460 -0.763 0.000 1.135 167 W HN 0.227 nan 8.180 nan 0.000 0.537 168 Y N -1.041 119.487 120.300 0.379 0.000 2.555 168 Y HA 0.288 4.841 4.550 0.005 0.000 0.259 168 Y C 1.146 177.272 175.900 0.376 0.000 1.179 168 Y CA -0.821 57.493 58.100 0.357 0.000 1.230 168 Y CB -0.560 38.029 38.460 0.215 0.000 1.146 168 Y HN -0.312 nan 8.280 nan 0.000 0.526 169 R N 1.958 122.653 120.500 0.325 0.000 2.347 169 R HA 0.521 4.864 4.340 0.005 0.000 0.304 169 R C 0.243 176.509 176.300 -0.057 0.000 1.072 169 R CA -0.199 55.991 56.100 0.150 0.000 0.980 169 R CB 0.406 30.742 30.300 0.060 0.000 0.986 169 R HN 0.260 nan 8.270 nan 0.000 0.448 170 A N 6.616 129.278 122.820 -0.263 0.000 2.483 170 A HA 0.166 4.490 4.320 0.005 0.000 0.238 170 A C -1.484 175.741 177.584 -0.598 0.000 1.070 170 A CA -1.182 50.320 52.037 -0.892 0.000 0.770 170 A CB 0.116 18.885 19.000 -0.385 0.000 1.008 170 A HN 0.751 nan 8.150 nan 0.000 0.497 171 P HA -0.231 nan 4.420 nan 0.000 0.216 171 P C 1.040 178.448 177.300 0.180 0.000 1.150 171 P CA 1.682 64.688 63.100 -0.158 0.000 0.837 171 P CB 0.003 31.733 31.700 0.050 0.000 0.786 172 E N 0.545 120.903 120.200 0.264 0.000 2.153 172 E HA -0.152 4.201 4.350 0.005 0.000 0.194 172 E C 2.192 178.931 176.600 0.232 0.000 0.988 172 E CA 1.017 57.659 56.400 0.403 0.000 0.811 172 E CB -1.193 28.752 29.700 0.408 0.000 0.746 172 E HN 0.317 nan 8.360 nan 0.000 0.466 173 I N 0.407 121.068 120.570 0.151 0.000 2.233 173 I HA -0.227 3.947 4.170 0.005 0.000 0.243 173 I C 2.256 178.437 176.117 0.106 0.000 1.093 173 I CA 0.560 61.958 61.300 0.162 0.000 1.380 173 I CB -0.189 37.844 38.000 0.056 0.000 1.067 173 I HN 0.050 nan 8.210 nan 0.000 0.413 174 L N 0.234 121.487 121.223 0.050 0.000 2.131 174 L HA -0.144 4.199 4.340 0.005 0.000 0.210 174 L C 2.085 178.997 176.870 0.069 0.000 1.092 174 L CA 1.725 56.580 54.840 0.025 0.000 0.759 174 L CB -0.778 41.257 42.059 -0.039 0.000 0.903 174 L HN 0.238 nan 8.230 nan 0.000 0.435 175 L N -0.985 120.312 121.223 0.123 0.000 2.612 175 L HA 0.206 4.549 4.340 0.005 0.000 0.230 175 L C 1.267 178.200 176.870 0.104 0.000 1.140 175 L CA 0.499 55.429 54.840 0.149 0.000 0.896 175 L CB -0.499 41.659 42.059 0.165 0.000 1.065 175 L HN 0.494 nan 8.230 nan 0.000 0.447 176 G N -0.500 108.353 108.800 0.089 0.000 2.132 176 G HA2 -0.296 3.667 3.960 0.005 0.000 0.234 176 G HA3 -0.296 3.667 3.960 0.005 0.000 0.234 176 G C 0.294 175.205 174.900 0.018 0.000 0.989 176 G CA -0.018 45.113 45.100 0.053 0.000 0.676 176 G HN 0.345 nan 8.290 nan 0.000 0.522 177 C N 1.952 121.285 119.300 0.056 0.000 2.633 177 C HA 0.484 4.947 4.460 0.005 0.000 0.415 177 C C 2.118 177.006 174.990 -0.171 0.000 1.393 177 C CA 0.402 59.419 59.018 -0.002 0.000 1.700 177 C CB 0.173 27.981 27.740 0.114 0.000 2.541 177 C HN 0.574 nan 8.230 nan 0.000 0.603 178 K N 4.043 124.216 120.400 -0.378 0.000 2.365 178 K HA -0.011 4.312 4.320 0.005 0.000 0.197 178 K C -0.589 175.422 176.600 -0.981 0.000 1.042 178 K CA 0.960 56.834 56.287 -0.687 0.000 0.987 178 K CB -0.065 31.943 32.500 -0.820 0.000 0.779 178 K HN 0.750 nan 8.250 nan 0.000 0.484 179 Y N 1.005 121.091 120.300 -0.356 0.000 2.328 179 Y HA 0.323 4.876 4.550 0.005 0.000 0.333 179 Y C -0.513 175.233 175.900 -0.258 0.000 0.958 179 Y CA -1.841 56.057 58.100 -0.337 0.000 1.167 179 Y CB 0.814 39.195 38.460 -0.132 0.000 1.151 179 Y HN -0.141 nan 8.280 nan 0.000 0.470 180 Y N 0.933 121.340 120.300 0.178 0.000 2.310 180 Y HA 0.527 5.080 4.550 0.005 0.000 0.326 180 Y C 0.703 176.662 175.900 0.099 0.000 1.151 180 Y CA -1.227 56.944 58.100 0.119 0.000 1.195 180 Y CB 1.329 39.843 38.460 0.090 0.000 1.210 180 Y HN 0.544 nan 8.280 nan 0.000 0.483 181 S N -0.973 114.867 115.700 0.232 0.000 2.704 181 S HA 0.278 4.752 4.470 0.005 0.000 0.305 181 S C 0.990 175.622 174.600 0.053 0.000 1.107 181 S CA -0.137 58.131 58.200 0.114 0.000 0.993 181 S CB 1.190 64.443 63.200 0.088 0.000 1.110 181 S HN 0.760 nan 8.310 nan 0.000 0.534 182 T N -1.378 113.122 114.554 -0.090 0.000 2.946 182 T HA -0.088 4.265 4.350 0.005 0.000 0.271 182 T C 1.889 176.502 174.700 -0.145 0.000 1.104 182 T CA 1.189 63.068 62.100 -0.369 0.000 1.114 182 T CB -1.000 67.376 68.868 -0.820 0.000 0.867 182 T HN 0.971 nan 8.240 nan 0.000 0.513 183 A N 1.851 124.671 122.820 0.001 0.000 2.019 183 A HA 0.057 4.380 4.320 0.005 0.000 0.219 183 A C 2.694 180.380 177.584 0.169 0.000 1.164 183 A CA 1.615 53.712 52.037 0.100 0.000 0.644 183 A CB -1.088 17.970 19.000 0.097 0.000 0.805 183 A HN 0.826 nan 8.150 nan 0.000 0.449 184 V N -1.969 118.033 119.914 0.147 0.000 2.490 184 V HA -0.218 3.905 4.120 0.005 0.000 0.250 184 V C 1.652 177.883 176.094 0.227 0.000 1.061 184 V CA 2.382 64.781 62.300 0.165 0.000 1.064 184 V CB -0.813 31.062 31.823 0.087 0.000 0.670 184 V HN 0.405 nan 8.190 nan 0.000 0.461 185 D N 0.480 121.015 120.400 0.225 0.000 2.183 185 D HA -0.008 4.635 4.640 0.005 0.000 0.203 185 D C 2.212 178.665 176.300 0.254 0.000 0.969 185 D CA 1.214 55.360 54.000 0.244 0.000 0.842 185 D CB -0.054 40.964 40.800 0.364 0.000 0.957 185 D HN 0.414 nan 8.370 nan 0.000 0.484 186 I N 0.482 121.220 120.570 0.280 0.000 2.252 186 I HA -0.199 3.974 4.170 0.005 0.000 0.245 186 I C 2.358 178.612 176.117 0.229 0.000 1.102 186 I CA 0.661 62.099 61.300 0.230 0.000 1.385 186 I CB -0.919 37.210 38.000 0.214 0.000 1.064 186 I HN 0.263 nan 8.210 nan 0.000 0.414 187 W N 2.284 123.653 121.300 0.114 0.000 2.333 187 W HA -0.248 4.414 4.660 0.004 0.000 0.316 187 W C 2.574 179.187 176.519 0.157 0.000 1.215 187 W CA 2.013 59.430 57.345 0.120 0.000 1.278 187 W CB -0.492 29.031 29.460 0.106 0.000 1.154 187 W HN 0.086 nan 8.180 nan 0.000 0.486 188 S N 1.374 117.330 115.700 0.428 0.000 2.365 188 S HA -0.259 4.215 4.470 0.005 0.000 0.225 188 S C 1.719 176.416 174.600 0.162 0.000 1.039 188 S CA 1.742 60.144 58.200 0.336 0.000 1.033 188 S CB -0.986 62.358 63.200 0.240 0.000 0.887 188 S HN 0.261 nan 8.310 nan 0.000 0.447 189 L N 2.019 123.308 121.223 0.109 0.000 2.131 189 L HA 0.048 4.392 4.340 0.005 0.000 0.210 189 L C 2.223 179.151 176.870 0.097 0.000 1.092 189 L CA 1.767 56.652 54.840 0.075 0.000 0.759 189 L CB -1.321 40.781 42.059 0.072 0.000 0.903 189 L HN 0.311 nan 8.230 nan 0.000 0.435 190 G N -1.482 107.345 108.800 0.044 0.000 2.418 190 G HA2 -0.254 3.709 3.960 0.005 0.000 0.217 190 G HA3 -0.254 3.709 3.960 0.005 0.000 0.217 190 G C 1.590 176.464 174.900 -0.044 0.000 1.158 190 G CA 0.944 46.052 45.100 0.012 0.000 0.771 190 G HN 0.516 nan 8.290 nan 0.000 0.545 191 C N 0.336 119.580 119.300 -0.094 0.000 2.425 191 C HA 0.088 4.551 4.460 0.005 0.000 0.277 191 C C 2.808 177.858 174.990 0.100 0.000 1.280 191 C CA 0.328 59.314 59.018 -0.052 0.000 1.744 191 C CB -0.908 26.908 27.740 0.128 0.000 1.989 191 C HN 0.464 nan 8.230 nan 0.000 0.491 192 I N 0.009 120.689 120.570 0.182 0.000 2.353 192 I HA -0.149 4.024 4.170 0.005 0.000 0.248 192 I C 2.409 178.639 176.117 0.188 0.000 1.119 192 I CA 1.205 62.602 61.300 0.161 0.000 1.417 192 I CB -0.501 37.520 38.000 0.036 0.000 1.078 192 I HN 0.247 nan 8.210 nan 0.000 0.421 193 F N 2.363 122.312 119.950 -0.003 0.000 2.102 193 F HA -0.196 4.334 4.527 0.005 0.000 0.298 193 F C 2.456 178.225 175.800 -0.052 0.000 1.105 193 F CA 1.347 59.343 58.000 -0.008 0.000 1.239 193 F CB -0.834 38.142 39.000 -0.039 0.000 0.991 193 F HN 0.016 nan 8.300 nan 0.000 0.474 194 A N -0.093 122.598 122.820 -0.217 0.000 1.933 194 A HA -0.234 4.090 4.320 0.005 0.000 0.218 194 A C 2.299 179.743 177.584 -0.232 0.000 1.175 194 A CA 1.746 53.546 52.037 -0.395 0.000 0.628 194 A CB -1.035 17.706 19.000 -0.432 0.000 0.814 194 A HN 0.577 nan 8.150 nan 0.000 0.444 195 E N -0.701 119.438 120.200 -0.101 0.000 2.072 195 E HA -0.163 4.190 4.350 0.005 0.000 0.191 195 E C 2.057 178.659 176.600 0.004 0.000 0.985 195 E CA 1.199 57.576 56.400 -0.039 0.000 0.801 195 E CB -0.182 29.563 29.700 0.076 0.000 0.750 195 E HN 0.658 nan 8.360 nan 0.000 0.452 196 M N -0.036 119.605 119.600 0.067 0.000 2.159 196 M HA -0.164 4.319 4.480 0.005 0.000 0.263 196 M C 2.264 178.594 176.300 0.050 0.000 1.063 196 M CA 1.024 56.388 55.300 0.106 0.000 1.110 196 M CB 0.017 32.747 32.600 0.216 0.000 1.374 196 M HN 0.094 nan 8.290 nan 0.000 0.411 197 V N 0.018 119.925 119.914 -0.011 0.000 2.307 197 V HA -0.212 3.911 4.120 0.005 0.000 0.245 197 V C 2.524 178.568 176.094 -0.085 0.000 1.045 197 V CA 2.323 64.586 62.300 -0.062 0.000 1.024 197 V CB -1.164 30.542 31.823 -0.195 0.000 0.651 197 V HN 0.618 nan 8.190 nan 0.000 0.449 198 T N -2.972 111.508 114.554 -0.124 0.000 3.067 198 T HA 0.017 4.371 4.350 0.005 0.000 0.257 198 T C 1.132 175.778 174.700 -0.089 0.000 1.105 198 T CA 0.409 62.435 62.100 -0.123 0.000 1.104 198 T CB -0.117 68.646 68.868 -0.175 0.000 0.925 198 T HN 0.493 nan 8.240 nan 0.000 0.498 199 R N -0.126 120.335 120.500 -0.064 0.000 3.936 199 R HA -0.113 4.230 4.340 0.005 0.000 0.366 199 R C 0.104 176.375 176.300 -0.048 0.000 1.158 199 R CA 0.843 56.919 56.100 -0.040 0.000 0.969 199 R CB -1.791 28.486 30.300 -0.039 0.000 1.504 199 R HN 0.566 nan 8.270 nan 0.000 0.538 200 R N 0.380 120.832 120.500 -0.081 0.000 2.651 200 R HA 0.614 4.957 4.340 0.005 0.000 0.278 200 R C -0.956 175.252 176.300 -0.154 0.000 1.010 200 R CA 0.041 56.075 56.100 -0.110 0.000 0.896 200 R CB 1.691 31.905 30.300 -0.143 0.000 1.211 200 R HN 0.117 nan 8.270 nan 0.000 0.456 201 A N 4.000 126.710 122.820 -0.183 0.000 2.531 201 A HA 0.082 4.405 4.320 0.005 0.000 0.236 201 A C 1.116 178.452 177.584 -0.414 0.000 1.062 201 A CA -0.193 51.687 52.037 -0.263 0.000 0.760 201 A CB 0.291 18.993 19.000 -0.497 0.000 0.995 201 A HN 0.895 nan 8.150 nan 0.000 0.501 202 L N 0.702 121.639 121.223 -0.476 0.000 2.023 202 L HA 0.027 4.370 4.340 0.005 0.000 0.205 202 L C -0.046 176.286 176.870 -0.896 0.000 1.073 202 L CA 1.333 55.702 54.840 -0.785 0.000 0.745 202 L CB -0.116 41.316 42.059 -1.046 0.000 0.900 202 L HN 0.742 nan 8.230 nan 0.000 0.435 203 F N 0.262 120.000 119.950 -0.353 0.000 2.550 203 F HA 0.313 4.843 4.527 0.005 0.000 0.348 203 F C -2.045 173.391 175.800 -0.606 0.000 1.219 203 F CA -2.835 54.955 58.000 -0.350 0.000 1.203 203 F CB 0.294 39.199 39.000 -0.159 0.000 1.436 203 F HN -0.056 nan 8.300 nan 0.000 0.541 204 P HA 0.134 nan 4.420 nan 0.000 0.220 204 P C 0.605 177.529 177.300 -0.626 0.000 1.806 204 P CA 0.212 62.363 63.100 -1.582 0.000 0.976 204 P CB 0.282 31.067 31.700 -1.525 0.000 1.952 205 G N 2.058 110.729 108.800 -0.215 0.000 2.491 205 G HA2 0.121 4.084 3.960 0.005 0.000 0.242 205 G HA3 0.121 4.084 3.960 0.005 0.000 0.242 205 G C 0.487 175.515 174.900 0.214 0.000 1.266 205 G CA -0.343 44.771 45.100 0.023 0.000 0.844 205 G HN 0.320 nan 8.290 nan 0.000 0.571 206 D N -1.524 118.942 120.400 0.110 0.000 2.479 206 D HA 0.166 4.809 4.640 0.005 0.000 0.218 206 D C 0.560 176.887 176.300 0.045 0.000 1.177 206 D CA 0.163 54.235 54.000 0.120 0.000 0.830 206 D CB 0.154 41.013 40.800 0.099 0.000 1.014 206 D HN 0.504 nan 8.370 nan 0.000 0.503 207 S N -1.688 114.018 115.700 0.011 0.000 2.595 207 S HA 0.247 4.720 4.470 0.005 0.000 0.270 207 S C 0.418 174.976 174.600 -0.069 0.000 1.145 207 S CA -0.789 57.392 58.200 -0.031 0.000 0.825 207 S CB 1.425 64.593 63.200 -0.053 0.000 1.107 207 S HN -0.136 nan 8.310 nan 0.000 0.461 208 E N 0.028 120.178 120.200 -0.082 0.000 2.085 208 E HA -0.126 4.228 4.350 0.005 0.000 0.194 208 E C 1.531 177.994 176.600 -0.227 0.000 0.994 208 E CA 1.482 57.814 56.400 -0.114 0.000 0.801 208 E CB -0.232 29.419 29.700 -0.082 0.000 0.743 208 E HN 0.574 nan 8.360 nan 0.000 0.453 209 I N 1.456 121.851 120.570 -0.291 0.000 2.439 209 I HA -0.200 3.973 4.170 0.005 0.000 0.251 209 I C 1.840 177.579 176.117 -0.630 0.000 1.139 209 I CA 1.382 62.339 61.300 -0.572 0.000 1.438 209 I CB -0.071 37.588 38.000 -0.567 0.000 1.085 209 I HN -0.027 nan 8.210 nan 0.000 0.427 210 D N -0.690 119.513 120.400 -0.329 0.000 2.144 210 D HA -0.261 4.382 4.640 0.005 0.000 0.200 210 D C 2.140 178.325 176.300 -0.191 0.000 0.978 210 D CA 1.096 54.975 54.000 -0.203 0.000 0.833 210 D CB -0.008 40.734 40.800 -0.096 0.000 0.961 210 D HN 0.297 nan 8.370 nan 0.000 0.470 211 Q N -0.240 119.451 119.800 -0.181 0.000 2.020 211 Q HA -0.090 4.253 4.340 0.005 0.000 0.202 211 Q C 2.012 177.848 176.000 -0.273 0.000 0.982 211 Q CA 1.142 56.855 55.803 -0.150 0.000 0.838 211 Q CB -0.663 28.028 28.738 -0.078 0.000 0.899 211 Q HN 0.372 nan 8.270 nan 0.000 0.423 212 L N -0.510 120.477 121.223 -0.393 0.000 2.012 212 L HA -0.118 4.225 4.340 0.005 0.000 0.210 212 L C 1.946 178.371 176.870 -0.742 0.000 1.073 212 L CA 1.710 56.171 54.840 -0.632 0.000 0.748 212 L CB -0.719 40.893 42.059 -0.744 0.000 0.891 212 L HN 0.269 nan 8.230 nan 0.000 0.431 213 F N -0.154 119.385 119.950 -0.686 0.000 2.293 213 F HA -0.085 4.445 4.527 0.005 0.000 0.300 213 F C 2.620 178.102 175.800 -0.530 0.000 1.086 213 F CA 0.837 58.504 58.000 -0.556 0.000 1.375 213 F CB -0.980 37.860 39.000 -0.268 0.000 1.045 213 F HN 0.138 nan 8.300 nan 0.000 0.516 214 R N 0.045 120.420 120.500 -0.209 0.000 2.075 214 R HA -0.093 4.250 4.340 0.005 0.000 0.232 214 R C 2.279 178.457 176.300 -0.203 0.000 1.126 214 R CA 1.211 57.208 56.100 -0.172 0.000 0.963 214 R CB -0.407 29.855 30.300 -0.064 0.000 0.858 214 R HN 0.242 nan 8.270 nan 0.000 0.435 215 I N 0.083 120.392 120.570 -0.435 0.000 2.179 215 I HA -0.279 3.894 4.170 0.005 0.000 0.242 215 I C 1.791 177.963 176.117 0.092 0.000 1.088 215 I CA 1.129 62.072 61.300 -0.596 0.000 1.357 215 I CB -0.261 37.482 38.000 -0.427 0.000 1.051 215 I HN 0.053 nan 8.210 nan 0.000 0.409 216 F N 1.392 121.336 119.950 -0.010 0.000 2.126 216 F HA -0.163 4.367 4.527 0.006 0.000 0.299 216 F C 2.671 178.466 175.800 -0.007 0.000 1.096 216 F CA 1.279 59.361 58.000 0.136 0.000 1.255 216 F CB -1.202 37.940 39.000 0.236 0.000 0.997 216 F HN 0.041 nan 8.300 nan 0.000 0.479 217 R N -0.821 119.551 120.500 -0.212 0.000 2.152 217 R HA -0.094 4.250 4.340 0.005 0.000 0.232 217 R C 1.962 178.219 176.300 -0.073 0.000 1.117 217 R CA 1.730 57.574 56.100 -0.426 0.000 0.981 217 R CB -0.636 29.251 30.300 -0.689 0.000 0.870 217 R HN 0.244 nan 8.270 nan 0.000 0.451 218 T N 0.521 115.105 114.554 0.050 0.000 2.925 218 T HA 0.047 4.400 4.350 0.005 0.000 0.245 218 T C 1.255 176.049 174.700 0.157 0.000 1.025 218 T CA 0.562 62.723 62.100 0.102 0.000 1.149 218 T CB 0.128 69.127 68.868 0.220 0.000 0.866 218 T HN -0.024 nan 8.240 nan 0.000 0.437 219 L N 0.772 122.140 121.223 0.241 0.000 2.592 219 L HA 0.436 4.779 4.340 0.005 0.000 0.227 219 L C 1.232 178.345 176.870 0.405 0.000 1.127 219 L CA 0.235 55.254 54.840 0.299 0.000 0.884 219 L CB -1.127 41.045 42.059 0.189 0.000 1.065 219 L HN 0.451 nan 8.230 nan 0.000 0.457 220 G N -0.670 108.351 108.800 0.368 0.000 2.777 220 G HA2 -0.202 3.761 3.960 0.005 0.000 0.686 220 G HA3 -0.202 3.761 3.960 0.005 0.000 0.686 220 G C -0.102 174.958 174.900 0.268 0.000 1.177 220 G CA -0.576 44.721 45.100 0.327 0.000 0.775 220 G HN -0.028 nan 8.290 nan 0.000 0.613 221 T N 5.001 119.612 114.554 0.095 0.000 2.853 221 T HA 0.442 4.795 4.350 0.005 0.000 0.298 221 T C -1.200 173.273 174.700 -0.378 0.000 0.978 221 T CA 0.360 62.235 62.100 -0.375 0.000 1.152 221 T CB 1.019 69.742 68.868 -0.242 0.000 0.914 221 T HN 0.652 nan 8.240 nan 0.000 0.539 222 P HA 0.267 nan 4.420 nan 0.000 0.271 222 P C -0.978 176.183 177.300 -0.232 0.000 1.216 222 P CA -0.387 62.395 63.100 -0.529 0.000 0.776 222 P CB 0.821 32.033 31.700 -0.814 0.000 0.881 223 D N 0.083 120.414 120.400 -0.114 0.000 2.614 223 D HA 0.183 4.826 4.640 0.005 0.000 0.264 223 D C 0.821 177.081 176.300 -0.068 0.000 1.092 223 D CA -0.659 53.286 54.000 -0.093 0.000 1.071 223 D CB 0.239 41.013 40.800 -0.044 0.000 1.443 223 D HN 0.095 nan 8.370 nan 0.000 0.528 224 E N -0.415 119.731 120.200 -0.089 0.000 2.265 224 E HA -0.061 4.292 4.350 0.005 0.000 0.196 224 E C 1.919 178.523 176.600 0.007 0.000 0.996 224 E CA 0.502 56.864 56.400 -0.063 0.000 0.832 224 E CB -0.105 29.547 29.700 -0.080 0.000 0.756 224 E HN 0.355 nan 8.360 nan 0.000 0.491 225 V N 1.022 120.947 119.914 0.017 0.000 2.283 225 V HA -0.198 3.925 4.120 0.005 0.000 0.243 225 V C 2.580 178.716 176.094 0.070 0.000 1.039 225 V CA 1.814 64.136 62.300 0.037 0.000 1.016 225 V CB -0.554 31.288 31.823 0.032 0.000 0.650 225 V HN 0.239 nan 8.190 nan 0.000 0.449 226 V N -4.469 115.506 119.914 0.101 0.000 2.951 226 V HA 0.029 4.152 4.120 0.005 0.000 0.255 226 V C 0.797 177.026 176.094 0.226 0.000 1.088 226 V CA 0.580 62.967 62.300 0.145 0.000 1.109 226 V CB -0.097 31.847 31.823 0.203 0.000 0.724 226 V HN 0.593 nan 8.190 nan 0.000 0.471 227 W N 2.209 123.503 121.300 -0.009 0.000 2.330 227 W HA 0.600 5.264 4.660 0.005 0.000 0.286 227 W C -3.360 173.132 176.519 -0.046 0.000 1.019 227 W CA -3.397 53.944 57.345 -0.008 0.000 1.485 227 W CB 0.892 30.339 29.460 -0.022 0.000 1.457 227 W HN 0.106 nan 8.180 nan 0.000 0.359 228 P HA 0.209 nan 4.420 nan 0.000 0.263 228 P C 0.861 178.178 177.300 0.029 0.000 1.195 228 P CA 2.439 65.598 63.100 0.098 0.000 0.762 228 P CB 0.748 32.508 31.700 0.099 0.000 0.799 229 G N 2.066 110.797 108.800 -0.116 0.000 2.195 229 G HA2 -0.311 3.652 3.960 0.005 0.000 0.246 229 G HA3 -0.311 3.652 3.960 0.005 0.000 0.246 229 G C 1.041 175.694 174.900 -0.412 0.000 0.984 229 G CA 0.159 45.145 45.100 -0.189 0.000 0.633 229 G HN 0.500 nan 8.290 nan 0.000 0.525 230 V N 1.900 121.413 119.914 -0.669 0.000 2.392 230 V HA -0.133 3.990 4.120 0.005 0.000 0.249 230 V C 3.067 178.633 176.094 -0.880 0.000 1.059 230 V CA 3.938 65.629 62.300 -1.014 0.000 1.051 230 V CB -0.592 30.535 31.823 -1.160 0.000 0.658 230 V HN 1.138 nan 8.190 nan 0.000 0.455 231 T N -3.203 110.818 114.554 -0.888 0.000 3.051 231 T HA -0.065 4.288 4.350 0.005 0.000 0.269 231 T C 1.506 175.913 174.700 -0.488 0.000 1.127 231 T CA 1.431 62.848 62.100 -1.139 0.000 1.107 231 T CB -0.287 68.168 68.868 -0.688 0.000 0.898 231 T HN 0.459 nan 8.240 nan 0.000 0.517 232 S N 0.653 116.150 115.700 -0.337 0.000 2.572 232 S HA 0.425 4.898 4.470 0.005 0.000 0.228 232 S C 0.476 175.004 174.600 -0.120 0.000 0.963 232 S CA -0.431 57.670 58.200 -0.166 0.000 0.939 232 S CB -0.270 62.850 63.200 -0.134 0.000 0.804 232 S HN 0.521 nan 8.310 nan 0.000 0.480 233 M N 1.819 121.330 119.600 -0.148 0.000 2.242 233 M HA 0.196 4.679 4.480 0.005 0.000 0.344 233 M C -1.585 174.721 176.300 0.010 0.000 1.140 233 M CA -2.041 53.213 55.300 -0.077 0.000 1.160 233 M CB 0.143 32.666 32.600 -0.127 0.000 1.491 233 M HN -0.127 nan 8.290 nan 0.000 0.459 234 P HA -0.230 nan 4.420 nan 0.000 0.219 234 P C 0.154 177.476 177.300 0.036 0.000 1.161 234 P CA 1.573 64.681 63.100 0.012 0.000 0.909 234 P CB 0.113 31.812 31.700 -0.001 0.000 0.793 235 D N -3.546 116.899 120.400 0.076 0.000 2.368 235 D HA 0.032 4.676 4.640 0.005 0.000 0.218 235 D C 0.234 176.629 176.300 0.159 0.000 1.112 235 D CA -0.207 53.853 54.000 0.100 0.000 0.834 235 D CB -0.368 40.499 40.800 0.112 0.000 0.953 235 D HN 0.238 nan 8.370 nan 0.000 0.505 236 Y N 2.301 122.614 120.300 0.022 0.000 2.411 236 Y HA 0.147 4.700 4.550 0.006 0.000 0.333 236 Y C -0.058 175.600 175.900 -0.404 0.000 1.186 236 Y CA -0.015 58.058 58.100 -0.045 0.000 1.381 236 Y CB 0.553 38.973 38.460 -0.066 0.000 1.273 236 Y HN -0.366 nan 8.280 nan 0.000 0.546 237 K N 7.341 126.559 120.400 -1.971 0.000 2.471 237 K HA 0.263 4.587 4.320 0.005 0.000 0.252 237 K C -2.431 173.283 176.600 -1.477 0.000 0.938 237 K CA -1.954 53.493 56.287 -1.400 0.000 0.796 237 K CB 1.678 33.523 32.500 -1.092 0.000 1.161 237 K HN 0.379 nan 8.250 nan 0.000 0.425 238 P HA -0.157 nan 4.420 nan 0.000 0.223 238 P C 0.883 178.015 177.300 -0.280 0.000 1.144 238 P CA 1.160 64.081 63.100 -0.299 0.000 0.783 238 P CB 0.281 31.921 31.700 -0.100 0.000 0.771 239 S N -2.634 112.867 115.700 -0.332 0.000 2.603 239 S HA 0.038 4.511 4.470 0.005 0.000 0.220 239 S C 0.525 175.089 174.600 -0.060 0.000 0.967 239 S CA -0.287 57.811 58.200 -0.169 0.000 0.920 239 S CB -1.064 62.066 63.200 -0.117 0.000 0.773 239 S HN -0.144 nan 8.310 nan 0.000 0.529 240 F N 3.575 123.432 119.950 -0.156 0.000 2.607 240 F HA 0.365 4.895 4.527 0.005 0.000 0.374 240 F C -1.891 173.729 175.800 -0.299 0.000 1.104 240 F CA -2.629 55.309 58.000 -0.103 0.000 1.296 240 F CB -0.758 38.251 39.000 0.015 0.000 1.085 240 F HN 0.057 nan 8.300 nan 0.000 0.584 241 P HA 0.012 nan 4.420 nan 0.000 0.269 241 P C -0.475 176.353 177.300 -0.786 0.000 1.215 241 P CA -0.319 62.299 63.100 -0.803 0.000 0.780 241 P CB 0.527 31.324 31.700 -1.506 0.000 0.898 242 K N 3.607 123.626 120.400 -0.635 0.000 2.347 242 K HA 0.171 4.494 4.320 0.005 0.000 0.262 242 K C -1.240 175.155 176.600 -0.341 0.000 1.052 242 K CA -0.280 55.792 56.287 -0.359 0.000 0.946 242 K CB 0.296 32.681 32.500 -0.193 0.000 1.220 242 K HN 0.479 nan 8.250 nan 0.000 0.450 243 W N 1.868 123.147 121.300 -0.035 0.000 2.512 243 W HA 0.459 5.122 4.660 0.005 0.000 0.335 243 W C 0.163 176.698 176.519 0.026 0.000 1.088 243 W CA -0.977 56.369 57.345 0.003 0.000 1.236 243 W CB 1.658 31.136 29.460 0.031 0.000 1.307 243 W HN 0.531 nan 8.180 nan 0.000 0.567 244 A N 2.892 125.879 122.820 0.277 0.000 2.302 244 A HA 0.508 4.831 4.320 0.005 0.000 0.285 244 A C 0.133 177.836 177.584 0.199 0.000 1.105 244 A CA -0.651 51.498 52.037 0.187 0.000 0.816 244 A CB 0.586 19.667 19.000 0.135 0.000 1.067 244 A HN 0.672 nan 8.150 nan 0.000 0.489 245 R N 0.657 121.266 120.500 0.182 0.000 2.490 245 R HA 0.245 4.588 4.340 0.005 0.000 0.280 245 R C -0.771 175.621 176.300 0.154 0.000 1.077 245 R CA -0.210 56.006 56.100 0.194 0.000 1.065 245 R CB 0.332 30.762 30.300 0.216 0.000 1.003 245 R HN 0.756 nan 8.270 nan 0.000 0.470 246 Q N 1.601 121.483 119.800 0.138 0.000 2.230 246 Q HA 0.149 4.493 4.340 0.005 0.000 0.248 246 Q C -0.807 175.276 176.000 0.138 0.000 0.915 246 Q CA -0.132 55.726 55.803 0.092 0.000 0.900 246 Q CB 1.269 30.020 28.738 0.022 0.000 1.229 246 Q HN 0.502 nan 8.270 nan 0.000 0.439 247 D N 0.908 121.377 120.400 0.115 0.000 2.350 247 D HA -0.006 4.637 4.640 0.005 0.000 0.249 247 D C 0.226 176.634 176.300 0.181 0.000 1.119 247 D CA 0.007 54.108 54.000 0.167 0.000 0.886 247 D CB 0.594 41.452 40.800 0.097 0.000 1.195 247 D HN 0.399 nan 8.370 nan 0.000 0.437 248 F N 1.446 121.367 119.950 -0.047 0.000 2.269 248 F HA -0.184 4.348 4.527 0.008 0.000 0.301 248 F C 2.728 178.472 175.800 -0.094 0.000 1.082 248 F CA 0.928 58.876 58.000 -0.087 0.000 1.360 248 F CB -0.683 38.253 39.000 -0.108 0.000 1.041 248 F HN 0.393 nan 8.300 nan 0.000 0.512 249 S N -0.561 115.200 115.700 0.103 0.000 2.442 249 S HA -0.234 4.240 4.470 0.005 0.000 0.236 249 S C 1.995 176.582 174.600 -0.022 0.000 1.007 249 S CA 1.260 59.476 58.200 0.025 0.000 0.965 249 S CB -0.484 62.731 63.200 0.025 0.000 0.773 249 S HN 0.506 nan 8.310 nan 0.000 0.504 250 K N 0.652 121.034 120.400 -0.030 0.000 2.242 250 K HA 0.164 4.488 4.320 0.005 0.000 0.200 250 K C 1.742 178.266 176.600 -0.127 0.000 1.050 250 K CA 0.664 56.913 56.287 -0.064 0.000 0.981 250 K CB 0.053 32.526 32.500 -0.043 0.000 0.795 250 K HN 0.316 nan 8.250 nan 0.000 0.477 251 V N 1.179 120.977 119.914 -0.192 0.000 2.379 251 V HA -0.114 4.009 4.120 0.005 0.000 0.245 251 V C 1.467 177.372 176.094 -0.315 0.000 1.044 251 V CA 1.422 63.533 62.300 -0.315 0.000 1.036 251 V CB 0.510 32.001 31.823 -0.555 0.000 0.664 251 V HN 0.324 nan 8.190 nan 0.000 0.453 252 V N -1.734 118.013 119.914 -0.278 0.000 2.727 252 V HA 0.459 4.582 4.120 0.005 0.000 0.336 252 V C -2.425 173.561 176.094 -0.180 0.000 1.228 252 V CA -1.820 60.322 62.300 -0.264 0.000 1.270 252 V CB 0.095 31.708 31.823 -0.349 0.000 1.486 252 V HN 0.298 nan 8.190 nan 0.000 0.638 253 P HA 0.331 nan 4.420 nan 0.000 0.272 253 P C -2.340 174.905 177.300 -0.092 0.000 1.223 253 P CA -1.043 62.003 63.100 -0.091 0.000 0.784 253 P CB 1.065 32.722 31.700 -0.072 0.000 0.923 254 P HA 0.203 nan 4.420 nan 0.000 0.231 254 P C -0.081 177.200 177.300 -0.031 0.000 1.833 254 P CA -0.542 62.534 63.100 -0.041 0.000 1.023 254 P CB 0.018 31.703 31.700 -0.025 0.000 1.643 255 L N 2.463 123.649 121.223 -0.063 0.000 2.490 255 L HA 0.076 4.419 4.340 0.005 0.000 0.274 255 L C 0.533 177.396 176.870 -0.010 0.000 1.201 255 L CA 0.389 55.198 54.840 -0.052 0.000 0.869 255 L CB -0.092 41.864 42.059 -0.171 0.000 1.123 255 L HN 0.088 nan 8.230 nan 0.000 0.484 256 D N 1.900 122.330 120.400 0.049 0.000 2.393 256 D HA 0.020 4.663 4.640 0.005 0.000 0.246 256 D C 0.796 177.122 176.300 0.044 0.000 1.275 256 D CA -0.189 53.845 54.000 0.057 0.000 0.979 256 D CB 0.362 41.218 40.800 0.094 0.000 1.101 256 D HN 0.593 nan 8.370 nan 0.000 0.505 257 E N -0.734 119.495 120.200 0.048 0.000 2.118 257 E HA -0.189 4.164 4.350 0.005 0.000 0.195 257 E C 1.173 177.811 176.600 0.063 0.000 0.992 257 E CA 1.437 57.860 56.400 0.039 0.000 0.804 257 E CB -0.180 29.542 29.700 0.037 0.000 0.741 257 E HN 0.430 nan 8.360 nan 0.000 0.458 258 D N -0.986 119.494 120.400 0.133 0.000 2.097 258 D HA -0.098 4.545 4.640 0.005 0.000 0.197 258 D C 1.864 178.190 176.300 0.043 0.000 0.984 258 D CA 1.451 55.596 54.000 0.241 0.000 0.826 258 D CB -0.638 40.387 40.800 0.374 0.000 0.973 258 D HN 0.363 nan 8.370 nan 0.000 0.460 259 G N 0.833 109.578 108.800 -0.093 0.000 2.418 259 G HA2 -0.265 3.698 3.960 0.005 0.000 0.217 259 G HA3 -0.265 3.698 3.960 0.005 0.000 0.217 259 G C 1.738 176.429 174.900 -0.348 0.000 1.158 259 G CA 0.354 45.074 45.100 -0.635 0.000 0.771 259 G HN 0.220 nan 8.290 nan 0.000 0.545 260 R N 0.235 120.631 120.500 -0.174 0.000 2.092 260 R HA -0.014 4.329 4.340 0.005 0.000 0.231 260 R C 2.891 179.089 176.300 -0.170 0.000 1.119 260 R CA 1.239 57.277 56.100 -0.105 0.000 0.970 260 R CB -0.412 29.873 30.300 -0.025 0.000 0.864 260 R HN 0.406 nan 8.270 nan 0.000 0.440 261 S N 1.060 116.684 115.700 -0.126 0.000 2.356 261 S HA -0.131 4.343 4.470 0.005 0.000 0.223 261 S C 1.900 176.408 174.600 -0.154 0.000 1.032 261 S CA 1.097 59.249 58.200 -0.080 0.000 1.005 261 S CB -0.142 63.135 63.200 0.128 0.000 0.867 261 S HN 0.238 nan 8.310 nan 0.000 0.449 262 L N 1.358 122.358 121.223 -0.371 0.000 2.056 262 L HA 0.110 4.453 4.340 0.005 0.000 0.207 262 L C 2.177 178.908 176.870 -0.232 0.000 1.078 262 L CA 1.724 56.248 54.840 -0.528 0.000 0.749 262 L CB -0.992 40.528 42.059 -0.898 0.000 0.901 262 L HN 0.450 nan 8.230 nan 0.000 0.433 263 L N -0.920 120.221 121.223 -0.137 0.000 2.042 263 L HA -0.197 4.146 4.340 0.005 0.000 0.210 263 L C 2.694 179.521 176.870 -0.072 0.000 1.076 263 L CA 2.147 56.978 54.840 -0.015 0.000 0.749 263 L CB -1.027 41.008 42.059 -0.039 0.000 0.893 263 L HN 0.463 nan 8.230 nan 0.000 0.432 264 S N -1.225 114.311 115.700 -0.274 0.000 2.383 264 S HA -0.251 4.223 4.470 0.005 0.000 0.229 264 S C 1.937 176.178 174.600 -0.599 0.000 1.030 264 S CA 1.646 59.507 58.200 -0.566 0.000 1.002 264 S CB -0.226 62.467 63.200 -0.845 0.000 0.829 264 S HN 0.692 nan 8.310 nan 0.000 0.467 265 Q N -0.362 119.153 119.800 -0.475 0.000 2.230 265 Q HA 0.076 4.419 4.340 0.005 0.000 0.202 265 Q C 2.101 177.952 176.000 -0.247 0.000 0.963 265 Q CA 1.114 56.620 55.803 -0.494 0.000 0.866 265 Q CB -0.142 28.526 28.738 -0.117 0.000 0.931 265 Q HN 0.602 nan 8.270 nan 0.000 0.452 266 M N -0.401 119.113 119.600 -0.144 0.000 2.492 266 M HA -0.054 4.429 4.480 0.005 0.000 0.262 266 M C 0.630 176.899 176.300 -0.052 0.000 1.090 266 M CA 0.638 55.918 55.300 -0.033 0.000 1.110 266 M CB 0.395 32.992 32.600 -0.003 0.000 1.407 266 M HN 0.084 nan 8.290 nan 0.000 0.470 267 L N -0.960 120.173 121.223 -0.150 0.000 2.818 267 L HA 0.218 4.561 4.340 0.005 0.000 0.243 267 L C 0.053 176.954 176.870 0.053 0.000 1.185 267 L CA 0.105 54.826 54.840 -0.198 0.000 0.988 267 L CB -1.135 40.766 42.059 -0.263 0.000 1.292 267 L HN 0.145 nan 8.230 nan 0.000 0.519 268 H N -2.051 117.066 119.070 0.079 0.000 2.928 268 H HA -0.057 4.502 4.556 0.005 0.000 0.338 268 H C 0.572 175.924 175.328 0.040 0.000 1.047 268 H CA 0.096 56.173 56.048 0.047 0.000 1.435 268 H CB 0.956 30.734 29.762 0.027 0.000 1.428 268 H HN 0.049 nan 8.280 nan 0.000 0.590 269 Y N 0.710 121.085 120.300 0.125 0.000 2.089 269 Y HA -0.205 4.347 4.550 0.005 0.000 0.282 269 Y C 1.452 176.728 175.900 -1.039 0.000 1.139 269 Y CA 1.382 59.312 58.100 -0.283 0.000 1.123 269 Y CB -0.105 38.319 38.460 -0.059 0.000 0.980 269 Y HN 0.651 nan 8.280 nan 0.000 0.493 270 D N 0.617 120.599 120.400 -0.696 0.000 2.412 270 D HA -0.007 4.636 4.640 0.005 0.000 0.257 270 D C -1.913 174.153 176.300 -0.389 0.000 1.217 270 D CA -1.503 51.970 54.000 -0.878 0.000 0.897 270 D CB 1.191 41.806 40.800 -0.309 0.000 1.132 270 D HN 0.054 nan 8.370 nan 0.000 0.493 271 P HA -0.134 nan 4.420 nan 0.000 0.216 271 P C 0.580 177.885 177.300 0.009 0.000 1.150 271 P CA 1.192 64.255 63.100 -0.062 0.000 0.843 271 P CB 0.262 31.985 31.700 0.038 0.000 0.787 272 N N -0.965 117.741 118.700 0.011 0.000 2.309 272 N HA -0.085 4.658 4.740 0.005 0.000 0.182 272 N C 1.414 176.941 175.510 0.028 0.000 1.018 272 N CA 0.955 54.026 53.050 0.034 0.000 0.876 272 N CB -0.325 38.190 38.487 0.047 0.000 0.972 272 N HN 0.211 nan 8.380 nan 0.000 0.434 273 K N 0.194 120.593 120.400 -0.002 0.000 2.262 273 K HA 0.070 4.393 4.320 0.005 0.000 0.200 273 K C 0.552 177.226 176.600 0.123 0.000 1.049 273 K CA -0.053 56.230 56.287 -0.007 0.000 0.979 273 K CB 0.243 32.647 32.500 -0.162 0.000 0.773 273 K HN 0.086 nan 8.250 nan 0.000 0.474 274 R N 2.211 122.800 120.500 0.148 0.000 2.538 274 R HA 0.025 4.369 4.340 0.005 0.000 0.282 274 R C 0.048 176.451 176.300 0.171 0.000 1.009 274 R CA -0.008 56.219 56.100 0.212 0.000 1.063 274 R CB 0.148 30.553 30.300 0.174 0.000 0.945 274 R HN 0.122 nan 8.270 nan 0.000 0.414 275 I N 3.283 123.955 120.570 0.170 0.000 2.872 275 I HA -0.093 4.080 4.170 0.005 0.000 0.291 275 I C 0.377 176.577 176.117 0.139 0.000 1.216 275 I CA 0.521 61.908 61.300 0.145 0.000 1.424 275 I CB 0.729 38.810 38.000 0.134 0.000 1.351 275 I HN 0.812 nan 8.210 nan 0.000 0.592 276 S N 5.661 121.440 115.700 0.132 0.000 2.652 276 S HA 0.453 4.926 4.470 0.005 0.000 0.270 276 S C 0.976 175.666 174.600 0.150 0.000 1.243 276 S CA -0.216 58.068 58.200 0.140 0.000 0.999 276 S CB 1.653 64.922 63.200 0.116 0.000 0.973 276 S HN 0.806 nan 8.310 nan 0.000 0.544 277 A N 1.257 124.182 122.820 0.175 0.000 1.902 277 A HA -0.085 4.238 4.320 0.005 0.000 0.217 277 A C 2.161 179.790 177.584 0.074 0.000 1.181 277 A CA 1.800 53.908 52.037 0.118 0.000 0.623 277 A CB -0.953 18.100 19.000 0.088 0.000 0.818 277 A HN 0.948 nan 8.150 nan 0.000 0.443 278 K N -0.375 120.073 120.400 0.078 0.000 2.026 278 K HA -0.074 4.249 4.320 0.005 0.000 0.208 278 K C 2.129 178.782 176.600 0.089 0.000 1.048 278 K CA 1.246 57.569 56.287 0.059 0.000 0.929 278 K CB -0.327 32.207 32.500 0.056 0.000 0.713 278 K HN 0.360 nan 8.250 nan 0.000 0.439 279 A N 0.849 123.735 122.820 0.110 0.000 1.969 279 A HA -0.058 4.265 4.320 0.005 0.000 0.218 279 A C 2.273 179.971 177.584 0.191 0.000 1.169 279 A CA 1.687 53.804 52.037 0.133 0.000 0.635 279 A CB -0.692 18.384 19.000 0.127 0.000 0.810 279 A HN 0.477 nan 8.150 nan 0.000 0.445 280 A N -0.152 122.786 122.820 0.197 0.000 1.933 280 A HA -0.033 4.290 4.320 0.005 0.000 0.218 280 A C 2.071 179.891 177.584 0.392 0.000 1.175 280 A CA 1.401 53.607 52.037 0.283 0.000 0.628 280 A CB -0.578 18.555 19.000 0.222 0.000 0.814 280 A HN 0.475 nan 8.150 nan 0.000 0.444 281 L N -1.034 120.312 121.223 0.205 0.000 2.265 281 L HA -0.152 4.192 4.340 0.005 0.000 0.215 281 L C 2.645 179.703 176.870 0.313 0.000 1.117 281 L CA 0.862 55.783 54.840 0.135 0.000 0.782 281 L CB -0.285 41.755 42.059 -0.032 0.000 0.914 281 L HN 0.440 nan 8.230 nan 0.000 0.441 282 A N -2.357 120.632 122.820 0.282 0.000 2.275 282 A HA -0.035 4.288 4.320 0.005 0.000 0.212 282 A C 0.896 178.647 177.584 0.278 0.000 1.201 282 A CA -0.158 52.024 52.037 0.242 0.000 0.843 282 A CB -0.524 18.567 19.000 0.153 0.000 0.873 282 A HN 0.289 nan 8.150 nan 0.000 0.492 283 H N 0.743 119.996 119.070 0.305 0.000 2.815 283 H HA 0.106 4.666 4.556 0.007 0.000 0.350 283 H C -1.819 173.635 175.328 0.211 0.000 1.080 283 H CA -1.234 54.957 56.048 0.239 0.000 1.433 283 H CB 1.142 31.046 29.762 0.237 0.000 1.432 283 H HN -0.006 nan 8.280 nan 0.000 0.592 284 P HA -0.183 nan 4.420 nan 0.000 0.220 284 P C 1.323 178.738 177.300 0.191 0.000 1.144 284 P CA 0.893 64.033 63.100 0.067 0.000 0.800 284 P CB -0.198 31.459 31.700 -0.071 0.000 0.772 285 F N -0.719 119.366 119.950 0.224 0.000 2.250 285 F HA -0.129 4.400 4.527 0.004 0.000 0.301 285 F C 1.321 176.912 175.800 -0.349 0.000 1.077 285 F CA 1.317 59.227 58.000 -0.149 0.000 1.348 285 F CB -0.559 38.171 39.000 -0.450 0.000 1.040 285 F HN -0.170 nan 8.300 nan 0.000 0.509 286 F N 0.058 120.016 119.950 0.013 0.000 2.732 286 F HA 0.151 4.681 4.527 0.004 0.000 0.303 286 F C 2.169 177.826 175.800 -0.239 0.000 1.110 286 F CA 0.141 58.006 58.000 -0.225 0.000 1.355 286 F CB -1.078 37.864 39.000 -0.097 0.000 1.081 286 F HN 0.055 nan 8.300 nan 0.000 0.565 287 Q N 1.190 120.971 119.800 -0.031 0.000 2.135 287 Q HA -0.207 4.137 4.340 0.005 0.000 0.204 287 Q C 0.922 176.865 176.000 -0.096 0.000 0.981 287 Q CA 2.017 57.796 55.803 -0.040 0.000 0.856 287 Q CB -0.019 28.704 28.738 -0.025 0.000 0.902 287 Q HN 0.421 nan 8.270 nan 0.000 0.425 288 D N -0.455 119.856 120.400 -0.149 0.000 2.559 288 D HA 0.039 4.682 4.640 0.005 0.000 0.234 288 D C -0.019 176.165 176.300 -0.194 0.000 1.226 288 D CA -0.302 53.609 54.000 -0.149 0.000 0.830 288 D CB -0.078 40.645 40.800 -0.129 0.000 1.028 288 D HN 0.081 nan 8.370 nan 0.000 0.492 289 V N 1.444 121.207 119.914 -0.252 0.000 2.763 289 V HA 0.367 4.491 4.120 0.005 0.000 0.306 289 V C 0.363 176.317 176.094 -0.233 0.000 1.059 289 V CA 0.795 62.915 62.300 -0.300 0.000 1.138 289 V CB 0.891 32.381 31.823 -0.554 0.000 0.940 289 V HN 0.616 nan 8.190 nan 0.000 0.489 290 T N 3.182 117.638 114.554 -0.163 0.000 2.716 290 T HA 0.487 4.840 4.350 0.005 0.000 0.286 290 T C -0.662 174.005 174.700 -0.055 0.000 1.052 290 T CA -0.872 61.169 62.100 -0.097 0.000 1.024 290 T CB 1.642 70.463 68.868 -0.078 0.000 1.349 290 T HN 0.665 nan 8.240 nan 0.000 0.525 291 K N 1.837 122.220 120.400 -0.028 0.000 2.624 291 K HA 0.455 4.778 4.320 0.005 0.000 0.200 291 K C -2.684 173.902 176.600 -0.023 0.000 1.036 291 K CA -1.654 54.630 56.287 -0.005 0.000 1.029 291 K CB 0.433 32.948 32.500 0.025 0.000 1.317 291 K HN 0.412 nan 8.250 nan 0.000 0.555 292 P HA 0.023 nan 4.420 nan 0.000 0.274 292 P C -0.806 176.465 177.300 -0.049 0.000 1.237 292 P CA -0.711 62.358 63.100 -0.052 0.000 0.793 292 P CB 0.821 32.476 31.700 -0.075 0.000 0.977 293 V N -0.403 119.494 119.914 -0.028 0.000 2.432 293 V HA 0.524 4.647 4.120 0.005 0.000 0.275 293 V C -2.008 174.069 176.094 -0.028 0.000 1.043 293 V CA -1.816 60.472 62.300 -0.020 0.000 0.925 293 V CB 0.447 32.270 31.823 0.000 0.000 0.985 293 V HN 0.481 nan 8.190 nan 0.000 0.466 294 P HA 0.340 nan 4.420 nan 0.000 0.279 294 P C -0.994 176.305 177.300 -0.002 0.000 1.252 294 P CA -0.254 62.788 63.100 -0.096 0.000 0.811 294 P CB 0.612 32.176 31.700 -0.227 0.000 1.035 295 H N 0.437 119.632 119.070 0.208 0.000 2.908 295 H HA 0.553 5.112 4.556 0.006 0.000 0.269 295 H C -0.770 174.702 175.328 0.239 0.000 1.303 295 H CA -0.803 55.348 56.048 0.173 0.000 1.341 295 H CB -0.752 29.093 29.762 0.138 0.000 1.519 295 H HN 0.044 nan 8.280 nan 0.000 0.505 296 L N 3.375 124.738 121.223 0.233 0.000 2.296 296 L HA 0.419 4.762 4.340 0.005 0.000 0.286 296 L C 0.145 177.104 176.870 0.148 0.000 1.023 296 L CA -0.573 54.386 54.840 0.198 0.000 0.812 296 L CB 1.505 43.597 42.059 0.055 0.000 1.223 296 L HN 0.547 nan 8.230 nan 0.000 0.421 297 R N 3.741 124.337 120.500 0.159 0.000 2.312 297 R HA 0.600 4.943 4.340 0.005 0.000 0.310 297 R C -1.185 175.170 176.300 0.092 0.000 1.064 297 R CA -0.233 55.930 56.100 0.104 0.000 0.983 297 R CB 0.046 30.404 30.300 0.097 0.000 1.139 297 R HN 0.570 nan 8.270 nan 0.000 0.536 298 L N 0.000 121.262 121.223 0.065 0.000 2.949 298 L HA 0.000 4.343 4.340 0.005 0.000 0.249 298 L CA 0.000 54.884 54.840 0.073 0.000 0.813 298 L CB 0.000 42.081 42.059 0.037 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502