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 3l85_1_A DATA FIRST_RESID 14 DATA SEQUENCE KQYIISEELI SEGKWVKLEK TTYMDPTGKT RTWESVKRTT RKEQTADGVA DATA SEQUENCE VIPVLQRTLH YECIVLVKQF RPPMGGYCIE FPAGLIDDGE TPEAAALREL DATA SEQUENCE EEETGYKGDI AECSPAVCMD PGLSNCTIHI VTVTINGDDA ENARPKPKPG DATA SEQUENCE DGEFVEVISL PKNDLLQRLD ALVAEEHLTV DARVYSYALA LKHAN 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.350 176.600 -0.417 0.000 0.988 14 K CA 0.000 56.151 56.287 -0.226 0.000 0.838 14 K CB 0.000 32.442 32.500 -0.097 0.000 1.064 15 Q N 0.082 119.513 119.800 -0.615 0.000 2.306 15 Q HA 0.535 4.874 4.340 -0.001 0.000 0.265 15 Q C -1.190 174.355 176.000 -0.758 0.000 1.022 15 Q CA -0.980 54.552 55.803 -0.452 0.000 0.853 15 Q CB 1.975 30.604 28.738 -0.182 0.000 1.327 15 Q HN 0.068 nan 8.270 nan 0.000 0.449 16 Y N -0.087 120.251 120.300 0.064 0.000 2.562 16 Y HA 0.379 4.929 4.550 -0.001 0.000 0.345 16 Y C -0.267 175.687 175.900 0.090 0.000 1.045 16 Y CA -1.264 56.865 58.100 0.048 0.000 1.028 16 Y CB 1.130 39.612 38.460 0.035 0.000 1.297 16 Y HN 0.417 nan 8.280 nan 0.000 0.463 17 I N 3.048 123.746 120.570 0.214 0.000 2.634 17 I HA 0.073 4.243 4.170 -0.001 0.000 0.284 17 I C 0.807 177.020 176.117 0.161 0.000 1.124 17 I CA 0.575 61.979 61.300 0.172 0.000 1.417 17 I CB 0.742 38.803 38.000 0.102 0.000 1.396 17 I HN 0.793 nan 8.210 nan 0.000 0.571 18 I N 3.020 123.680 120.570 0.149 0.000 2.947 18 I HA -0.004 4.166 4.170 -0.001 0.000 0.263 18 I C 0.521 176.684 176.117 0.077 0.000 1.130 18 I CA 0.567 61.926 61.300 0.099 0.000 1.448 18 I CB 0.361 38.409 38.000 0.081 0.000 1.222 18 I HN 0.710 nan 8.210 nan 0.000 0.453 19 S N -0.153 115.600 115.700 0.088 0.000 2.547 19 S HA 0.394 4.863 4.470 -0.001 0.000 0.270 19 S C -0.923 173.726 174.600 0.082 0.000 1.150 19 S CA -0.856 57.386 58.200 0.071 0.000 0.850 19 S CB 2.353 65.586 63.200 0.055 0.000 1.118 19 S HN 0.026 nan 8.310 nan 0.000 0.461 20 E N 1.571 121.811 120.200 0.067 0.000 2.751 20 E HA 0.225 4.575 4.350 -0.001 0.000 0.219 20 E C -0.942 175.692 176.600 0.057 0.000 1.060 20 E CA -0.219 56.223 56.400 0.069 0.000 0.893 20 E CB 1.081 30.816 29.700 0.058 0.000 1.300 20 E HN 0.653 nan 8.360 nan 0.000 0.433 21 E N 3.134 123.370 120.200 0.059 0.000 2.194 21 E HA 0.128 4.477 4.350 -0.001 0.000 0.284 21 E C -0.222 176.406 176.600 0.046 0.000 1.035 21 E CA -0.412 56.016 56.400 0.046 0.000 0.836 21 E CB 0.940 30.665 29.700 0.042 0.000 1.070 21 E HN 0.417 nan 8.360 nan 0.000 0.401 22 L N 4.837 126.083 121.223 0.038 0.000 2.483 22 L HA 0.027 4.367 4.340 -0.001 0.000 0.275 22 L C 0.785 177.674 176.870 0.032 0.000 1.220 22 L CA 0.234 55.096 54.840 0.036 0.000 0.833 22 L CB 0.464 42.541 42.059 0.029 0.000 1.102 22 L HN 0.704 nan 8.230 nan 0.000 0.490 23 I N 1.227 121.816 120.570 0.031 0.000 3.673 23 I HA 0.160 4.330 4.170 -0.001 0.000 0.281 23 I C 0.676 176.806 176.117 0.022 0.000 1.182 23 I CA 0.266 61.581 61.300 0.025 0.000 1.391 23 I CB 0.693 38.707 38.000 0.024 0.000 1.383 23 I HN 0.662 nan 8.210 nan 0.000 0.456 24 S N -0.359 115.356 115.700 0.026 0.000 2.656 24 S HA 0.511 4.981 4.470 -0.001 0.000 0.273 24 S C -1.670 172.949 174.600 0.031 0.000 1.168 24 S CA -0.498 57.717 58.200 0.025 0.000 0.817 24 S CB 2.117 65.331 63.200 0.023 0.000 1.146 24 S HN 0.240 nan 8.310 nan 0.000 0.475 25 E N -0.411 119.808 120.200 0.032 0.000 2.390 25 E HA 0.572 4.921 4.350 -0.001 0.000 0.280 25 E C -0.713 175.915 176.600 0.047 0.000 0.992 25 E CA -0.657 55.766 56.400 0.038 0.000 0.790 25 E CB 1.464 31.181 29.700 0.029 0.000 1.248 25 E HN 0.833 nan 8.360 nan 0.000 0.447 26 G N 1.426 110.264 108.800 0.064 0.000 3.211 26 G HA2 0.205 4.164 3.960 -0.001 0.000 0.262 26 G HA3 0.205 4.164 3.960 -0.001 0.000 0.262 26 G C -0.018 174.933 174.900 0.085 0.000 1.352 26 G CA -0.274 44.879 45.100 0.088 0.000 1.004 26 G HN 0.515 nan 8.290 nan 0.000 0.559 27 K N -1.528 118.953 120.400 0.134 0.000 2.167 27 K HA 0.027 4.347 4.320 -0.001 0.000 0.203 27 K C 1.384 177.910 176.600 -0.124 0.000 1.052 27 K CA 1.179 57.472 56.287 0.010 0.000 0.956 27 K CB -0.038 32.493 32.500 0.053 0.000 0.735 27 K HN 0.566 nan 8.250 nan 0.000 0.451 28 W N -0.406 120.901 121.300 0.013 0.000 2.968 28 W HA 0.264 4.923 4.660 -0.001 0.000 0.253 28 W C -0.232 176.296 176.519 0.014 0.000 1.150 28 W CA -0.352 57.001 57.345 0.013 0.000 1.463 28 W CB 0.742 30.210 29.460 0.014 0.000 0.906 28 W HN -0.338 nan 8.180 nan 0.000 0.650 29 V N 2.088 122.143 119.914 0.236 0.000 2.709 29 V HA 0.395 4.515 4.120 -0.001 0.000 0.308 29 V C -0.240 175.911 176.094 0.096 0.000 1.062 29 V CA -1.319 61.068 62.300 0.143 0.000 0.901 29 V CB 1.983 33.880 31.823 0.123 0.000 1.003 29 V HN -0.054 nan 8.190 nan 0.000 0.425 30 K N 3.599 124.043 120.400 0.073 0.000 2.328 30 K HA 0.877 5.196 4.320 -0.001 0.000 0.246 30 K C -1.594 175.037 176.600 0.053 0.000 0.955 30 K CA -0.930 55.391 56.287 0.056 0.000 0.817 30 K CB 2.725 35.253 32.500 0.046 0.000 1.208 30 K HN 0.407 nan 8.250 nan 0.000 0.432 31 L N 1.319 122.570 121.223 0.046 0.000 2.333 31 L HA 0.434 4.774 4.340 -0.001 0.000 0.280 31 L C -1.084 175.814 176.870 0.046 0.000 1.004 31 L CA 0.065 54.931 54.840 0.044 0.000 0.820 31 L CB 1.443 43.522 42.059 0.033 0.000 1.247 31 L HN 0.814 nan 8.230 nan 0.000 0.416 32 E N 3.306 123.541 120.200 0.059 0.000 2.299 32 E HA 0.387 4.737 4.350 -0.001 0.000 0.265 32 E C -1.368 175.280 176.600 0.081 0.000 0.911 32 E CA -1.073 55.366 56.400 0.066 0.000 0.789 32 E CB 2.502 32.245 29.700 0.071 0.000 1.246 32 E HN 0.387 nan 8.360 nan 0.000 0.427 33 K N 1.463 121.912 120.400 0.081 0.000 2.316 33 K HA 0.278 4.598 4.320 -0.001 0.000 0.267 33 K C -1.270 175.408 176.600 0.130 0.000 1.025 33 K CA -0.243 56.102 56.287 0.098 0.000 0.896 33 K CB 1.023 33.564 32.500 0.068 0.000 1.124 33 K HN 0.357 nan 8.250 nan 0.000 0.451 34 T N 3.126 117.799 114.554 0.198 0.000 2.749 34 T HA 0.201 4.551 4.350 -0.001 0.000 0.287 34 T C -0.501 174.374 174.700 0.292 0.000 0.970 34 T CA -0.356 61.880 62.100 0.227 0.000 0.980 34 T CB 1.312 70.324 68.868 0.240 0.000 0.924 34 T HN 0.449 nan 8.240 nan 0.000 0.456 35 T N 4.654 119.339 114.554 0.217 0.000 2.771 35 T HA 0.602 4.952 4.350 -0.001 0.000 0.281 35 T C -0.738 174.099 174.700 0.229 0.000 0.982 35 T CA -0.569 61.635 62.100 0.172 0.000 0.978 35 T CB 0.194 69.111 68.868 0.083 0.000 0.930 35 T HN 0.649 nan 8.240 nan 0.000 0.447 36 Y N 0.489 120.830 120.300 0.067 0.000 2.677 36 Y HA 0.772 5.321 4.550 -0.000 0.000 0.334 36 Y C -0.968 174.966 175.900 0.057 0.000 1.154 36 Y CA -1.828 56.306 58.100 0.056 0.000 1.070 36 Y CB 1.723 40.198 38.460 0.026 0.000 1.294 36 Y HN 0.492 nan 8.280 nan 0.000 0.475 37 M N 3.623 123.334 119.600 0.185 0.000 2.243 37 M HA 0.311 4.791 4.480 -0.001 0.000 0.324 37 M C -1.487 174.909 176.300 0.160 0.000 1.031 37 M CA -0.756 54.596 55.300 0.087 0.000 0.949 37 M CB 1.097 33.782 32.600 0.142 0.000 1.615 37 M HN 0.973 nan 8.290 nan 0.000 0.430 38 D N 5.695 126.137 120.400 0.070 0.000 2.384 38 D HA 0.260 4.899 4.640 -0.001 0.000 0.244 38 D C -2.287 174.054 176.300 0.068 0.000 1.251 38 D CA -1.618 52.445 54.000 0.105 0.000 0.961 38 D CB -0.230 40.613 40.800 0.072 0.000 1.116 38 D HN 0.316 nan 8.370 nan 0.000 0.484 39 P HA -0.067 nan 4.420 nan 0.000 0.226 39 P C 0.927 178.251 177.300 0.039 0.000 1.146 39 P CA 1.646 64.765 63.100 0.031 0.000 0.773 39 P CB -0.116 31.591 31.700 0.013 0.000 0.772 40 T N -5.985 108.590 114.554 0.035 0.000 3.086 40 T HA 0.364 4.714 4.350 -0.001 0.000 0.250 40 T C 1.425 176.142 174.700 0.029 0.000 1.074 40 T CA 0.406 62.523 62.100 0.028 0.000 0.988 40 T CB -0.631 68.249 68.868 0.020 0.000 0.988 40 T HN 0.191 nan 8.240 nan 0.000 0.530 41 G N 0.950 109.774 108.800 0.039 0.000 2.141 41 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.242 41 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.242 41 G C -0.117 174.792 174.900 0.015 0.000 0.982 41 G CA 0.046 45.169 45.100 0.038 0.000 0.662 41 G HN 0.791 nan 8.290 nan 0.000 0.527 42 K N 1.319 121.719 120.400 0.000 0.000 2.172 42 K HA 0.634 4.954 4.320 -0.001 0.000 0.276 42 K C 0.391 176.946 176.600 -0.075 0.000 1.013 42 K CA -0.152 56.118 56.287 -0.028 0.000 0.913 42 K CB 0.683 33.167 32.500 -0.027 0.000 1.055 42 K HN -0.000 nan 8.250 nan 0.000 0.461 43 T N 5.314 119.819 114.554 -0.082 0.000 2.737 43 T HA 0.305 4.654 4.350 -0.001 0.000 0.296 43 T C -0.115 174.463 174.700 -0.204 0.000 0.922 43 T CA -0.198 61.824 62.100 -0.130 0.000 1.079 43 T CB 0.117 68.943 68.868 -0.070 0.000 0.892 43 T HN 0.440 nan 8.240 nan 0.000 0.514 44 R N 1.476 121.719 120.500 -0.430 0.000 2.902 44 R HA 0.754 5.094 4.340 -0.001 0.000 0.258 44 R C 0.005 176.071 176.300 -0.391 0.000 1.071 44 R CA -0.974 54.849 56.100 -0.462 0.000 1.024 44 R CB 1.569 31.483 30.300 -0.643 0.000 1.184 44 R HN 0.661 nan 8.270 nan 0.000 0.492 45 T N -2.663 111.854 114.554 -0.062 0.000 2.916 45 T HA 0.577 4.927 4.350 -0.001 0.000 0.292 45 T C -1.198 173.764 174.700 0.437 0.000 1.055 45 T CA -0.873 61.328 62.100 0.169 0.000 1.009 45 T CB 2.211 71.131 68.868 0.087 0.000 1.118 45 T HN 0.602 nan 8.240 nan 0.000 0.497 46 W N 0.989 122.408 121.300 0.198 0.000 3.573 46 W HA 0.335 4.994 4.660 -0.001 0.000 0.306 46 W C -1.683 174.888 176.519 0.088 0.000 1.227 46 W CA -0.561 56.879 57.345 0.158 0.000 1.212 46 W CB 1.742 31.309 29.460 0.180 0.000 1.331 46 W HN 0.912 nan 8.180 nan 0.000 0.524 47 E N 3.064 123.153 120.200 -0.186 0.000 2.130 47 E HA 0.343 4.692 4.350 -0.001 0.000 0.284 47 E C -0.391 176.269 176.600 0.101 0.000 1.018 47 E CA -0.014 56.358 56.400 -0.048 0.000 0.817 47 E CB 1.454 31.067 29.700 -0.145 0.000 1.078 47 E HN 0.119 nan 8.360 nan 0.000 0.396 48 S N 1.792 117.612 115.700 0.200 0.000 2.503 48 S HA 0.423 4.892 4.470 -0.001 0.000 0.301 48 S C -0.230 174.443 174.600 0.122 0.000 1.087 48 S CA -0.836 57.497 58.200 0.222 0.000 1.042 48 S CB 1.769 65.102 63.200 0.222 0.000 1.043 48 S HN 0.205 nan 8.310 nan 0.000 0.489 49 V N 2.989 122.967 119.914 0.106 0.000 2.532 49 V HA 0.539 4.658 4.120 -0.001 0.000 0.295 49 V C -0.169 175.967 176.094 0.069 0.000 1.041 49 V CA -0.536 61.809 62.300 0.075 0.000 0.926 49 V CB 1.411 33.272 31.823 0.063 0.000 0.992 49 V HN 0.771 nan 8.190 nan 0.000 0.457 50 K N 3.384 123.821 120.400 0.063 0.000 2.501 50 K HA 0.527 4.847 4.320 -0.001 0.000 0.252 50 K C -0.895 175.743 176.600 0.064 0.000 0.934 50 K CA -0.918 55.404 56.287 0.057 0.000 0.797 50 K CB 2.770 35.301 32.500 0.051 0.000 1.270 50 K HN 0.537 nan 8.250 nan 0.000 0.431 51 R N 1.092 121.632 120.500 0.067 0.000 2.442 51 R HA 0.023 4.363 4.340 -0.001 0.000 0.291 51 R C 1.123 177.461 176.300 0.063 0.000 1.069 51 R CA 0.173 56.324 56.100 0.084 0.000 1.022 51 R CB 0.412 30.768 30.300 0.093 0.000 0.976 51 R HN 0.762 nan 8.270 nan 0.000 0.443 52 T N -2.689 111.901 114.554 0.061 0.000 3.088 52 T HA -0.102 4.247 4.350 -0.001 0.000 0.259 52 T C 1.469 176.164 174.700 -0.008 0.000 1.122 52 T CA 0.908 63.019 62.100 0.019 0.000 1.095 52 T CB -0.036 68.832 68.868 0.000 0.000 0.930 52 T HN 0.646 nan 8.240 nan 0.000 0.508 53 T N -0.242 114.320 114.554 0.013 0.000 3.393 53 T HA 0.273 4.622 4.350 -0.001 0.000 0.248 53 T C 0.308 175.020 174.700 0.019 0.000 0.992 53 T CA -0.790 61.303 62.100 -0.012 0.000 0.929 53 T CB -0.499 68.383 68.868 0.024 0.000 1.065 53 T HN 0.398 nan 8.240 nan 0.000 0.597 54 R N 1.321 121.833 120.500 0.019 0.000 2.255 54 R HA 0.469 4.808 4.340 -0.001 0.000 0.326 54 R C -0.832 175.476 176.300 0.014 0.000 0.986 54 R CA -0.720 55.395 56.100 0.026 0.000 0.847 54 R CB 0.631 30.950 30.300 0.032 0.000 1.111 54 R HN 0.204 nan 8.270 nan 0.000 0.452 55 K N 2.611 123.021 120.400 0.017 0.000 2.174 55 K HA 0.164 4.484 4.320 -0.001 0.000 0.275 55 K C -0.305 176.305 176.600 0.017 0.000 1.015 55 K CA -0.517 55.777 56.287 0.011 0.000 0.933 55 K CB 1.169 33.675 32.500 0.010 0.000 1.025 55 K HN 0.498 nan 8.250 nan 0.000 0.463 56 E N 1.673 121.880 120.200 0.012 0.000 2.409 56 E HA -0.083 4.267 4.350 -0.001 0.000 0.257 56 E C -0.146 176.465 176.600 0.018 0.000 1.150 56 E CA 0.033 56.442 56.400 0.014 0.000 0.942 56 E CB 0.316 30.021 29.700 0.010 0.000 0.979 56 E HN 0.427 nan 8.360 nan 0.000 0.447 57 Q N -1.275 118.537 119.800 0.021 0.000 2.362 57 Q HA -0.188 4.151 4.340 -0.001 0.000 0.220 57 Q C -0.705 175.317 176.000 0.037 0.000 0.713 57 Q CA 1.763 57.580 55.803 0.024 0.000 1.345 57 Q CB -1.455 27.292 28.738 0.014 0.000 1.570 57 Q HN 0.478 nan 8.270 nan 0.000 0.701 58 T N -2.262 112.320 114.554 0.048 0.000 2.840 58 T HA 0.805 5.155 4.350 -0.001 0.000 0.317 58 T C -1.065 173.691 174.700 0.093 0.000 1.401 58 T CA -0.189 61.957 62.100 0.077 0.000 1.028 58 T CB 1.188 70.085 68.868 0.048 0.000 1.317 58 T HN 0.376 nan 8.240 nan 0.000 0.495 59 A N 2.159 125.074 122.820 0.159 0.000 2.366 59 A HA 0.396 4.716 4.320 -0.001 0.000 0.250 59 A C 0.984 178.622 177.584 0.091 0.000 1.099 59 A CA 0.334 52.437 52.037 0.110 0.000 0.794 59 A CB -0.336 18.726 19.000 0.104 0.000 1.056 59 A HN 0.977 nan 8.150 nan 0.000 0.499 60 D N -0.412 120.025 120.400 0.062 0.000 2.092 60 D HA 0.231 4.871 4.640 -0.001 0.000 0.193 60 D C 1.122 177.467 176.300 0.074 0.000 0.994 60 D CA 2.478 56.515 54.000 0.062 0.000 0.828 60 D CB 0.004 40.835 40.800 0.053 0.000 0.963 60 D HN 0.775 nan 8.370 nan 0.000 0.450 61 G N -1.748 107.100 108.800 0.080 0.000 2.753 61 G HA2 0.546 4.506 3.960 -0.001 0.000 0.303 61 G HA3 0.546 4.506 3.960 -0.001 0.000 0.303 61 G C -1.560 173.399 174.900 0.098 0.000 1.242 61 G CA -0.167 44.982 45.100 0.082 0.000 0.810 61 G HN 0.285 nan 8.290 nan 0.000 0.515 62 V N -3.177 116.783 119.914 0.077 0.000 3.007 62 V HA 0.948 5.068 4.120 -0.001 0.000 0.311 62 V C -0.269 175.856 176.094 0.052 0.000 1.120 62 V CA -0.683 61.661 62.300 0.073 0.000 0.980 62 V CB 1.290 33.147 31.823 0.057 0.000 1.033 62 V HN 1.952 nan 8.190 nan 0.000 0.429 63 A N 2.330 125.167 122.820 0.029 0.000 2.343 63 A HA 0.891 5.210 4.320 -0.001 0.000 0.316 63 A C -0.744 176.793 177.584 -0.079 0.000 1.104 63 A CA -0.721 51.327 52.037 0.019 0.000 0.768 63 A CB 1.753 20.780 19.000 0.045 0.000 1.213 63 A HN 1.389 nan 8.150 nan 0.000 0.456 64 V N 3.512 123.387 119.914 -0.064 0.000 2.398 64 V HA 0.354 4.473 4.120 -0.001 0.000 0.286 64 V C -0.195 175.733 176.094 -0.276 0.000 1.026 64 V CA -0.169 62.055 62.300 -0.127 0.000 0.868 64 V CB 1.282 33.087 31.823 -0.030 0.000 0.982 64 V HN 0.724 nan 8.190 nan 0.000 0.443 65 I N 7.247 127.567 120.570 -0.416 0.000 2.313 65 I HA 0.316 4.486 4.170 -0.001 0.000 0.286 65 I C -2.502 173.477 176.117 -0.230 0.000 1.091 65 I CA -1.700 59.283 61.300 -0.528 0.000 1.216 65 I CB 1.531 39.071 38.000 -0.766 0.000 1.434 65 I HN 0.423 nan 8.210 nan 0.000 0.487 66 P HA 0.189 nan 4.420 nan 0.000 0.295 66 P C -0.382 176.870 177.300 -0.080 0.000 1.354 66 P CA -0.328 62.722 63.100 -0.083 0.000 0.814 66 P CB 1.186 32.854 31.700 -0.053 0.000 0.935 67 V N 5.607 125.477 119.914 -0.075 0.000 2.339 67 V HA 0.103 4.223 4.120 -0.001 0.000 0.261 67 V C 0.544 176.588 176.094 -0.083 0.000 1.058 67 V CA -0.630 61.642 62.300 -0.047 0.000 0.897 67 V CB 0.582 32.398 31.823 -0.010 0.000 1.052 67 V HN 0.413 nan 8.190 nan 0.000 0.480 68 L N 6.004 127.159 121.223 -0.113 0.000 2.418 68 L HA 0.312 4.652 4.340 -0.001 0.000 0.274 68 L C 0.178 177.008 176.870 -0.066 0.000 1.135 68 L CA 0.722 55.464 54.840 -0.162 0.000 0.870 68 L CB 0.597 42.524 42.059 -0.219 0.000 1.154 68 L HN 0.682 nan 8.230 nan 0.000 0.462 69 Q N 5.439 125.207 119.800 -0.052 0.000 2.363 69 Q HA 0.541 4.881 4.340 -0.001 0.000 0.265 69 Q C -0.964 175.045 176.000 0.015 0.000 1.032 69 Q CA -0.568 55.232 55.803 -0.004 0.000 0.746 69 Q CB 1.629 30.365 28.738 -0.003 0.000 1.237 69 Q HN 0.567 nan 8.270 nan 0.000 0.475 70 R N -0.180 120.349 120.500 0.049 0.000 2.778 70 R HA 0.327 4.666 4.340 -0.001 0.000 0.277 70 R C 1.076 177.407 176.300 0.052 0.000 0.977 70 R CA -0.531 55.616 56.100 0.078 0.000 0.950 70 R CB 0.863 31.263 30.300 0.167 0.000 1.165 70 R HN 0.606 nan 8.270 nan 0.000 0.474 71 T N -1.539 113.028 114.554 0.023 0.000 2.995 71 T HA 0.011 4.361 4.350 -0.001 0.000 0.269 71 T C 1.223 175.871 174.700 -0.088 0.000 1.091 71 T CA 0.902 62.987 62.100 -0.025 0.000 1.128 71 T CB -0.065 68.788 68.868 -0.024 0.000 0.891 71 T HN 0.376 nan 8.240 nan 0.000 0.492 72 L N -0.148 121.002 121.223 -0.122 0.000 2.607 72 L HA 0.347 4.687 4.340 -0.001 0.000 0.228 72 L C 0.712 177.218 176.870 -0.607 0.000 1.123 72 L CA 0.019 54.651 54.840 -0.346 0.000 0.890 72 L CB -0.110 41.710 42.059 -0.398 0.000 1.103 72 L HN 0.360 nan 8.230 nan 0.000 0.468 73 H N -2.232 116.770 119.070 -0.114 0.000 2.894 73 H HA 0.325 4.881 4.556 -0.000 0.000 0.368 73 H C -1.029 174.214 175.328 -0.141 0.000 1.181 73 H CA -0.798 55.175 56.048 -0.126 0.000 1.146 73 H CB 1.393 31.140 29.762 -0.025 0.000 1.839 73 H HN -0.211 nan 8.280 nan 0.000 0.557 74 Y N 0.819 121.199 120.300 0.133 0.000 2.426 74 Y HA -0.022 4.528 4.550 -0.000 0.000 0.344 74 Y C 1.292 177.232 175.900 0.067 0.000 1.256 74 Y CA 0.060 58.203 58.100 0.072 0.000 1.451 74 Y CB 0.540 39.031 38.460 0.051 0.000 1.342 74 Y HN 0.413 nan 8.280 nan 0.000 0.600 75 E N 1.008 121.342 120.200 0.223 0.000 2.414 75 E HA 0.064 4.413 4.350 -0.001 0.000 0.263 75 E C -0.936 175.724 176.600 0.101 0.000 1.000 75 E CA -0.086 56.386 56.400 0.121 0.000 0.914 75 E CB 0.463 30.219 29.700 0.094 0.000 0.948 75 E HN 0.452 nan 8.360 nan 0.000 0.444 76 C N 3.295 122.626 119.300 0.053 0.000 2.562 76 C HA 0.513 4.973 4.460 -0.001 0.000 0.332 76 C C -0.213 174.791 174.990 0.023 0.000 1.201 76 C CA -0.791 58.248 59.018 0.035 0.000 1.803 76 C CB 0.642 28.384 27.740 0.004 0.000 2.328 76 C HN 0.577 nan 8.230 nan 0.000 0.500 77 I N 2.796 123.391 120.570 0.043 0.000 2.339 77 I HA 0.271 4.441 4.170 -0.001 0.000 0.290 77 I C -0.143 175.997 176.117 0.038 0.000 0.994 77 I CA -0.254 61.079 61.300 0.054 0.000 1.191 77 I CB 1.219 39.291 38.000 0.122 0.000 1.343 77 I HN 0.302 nan 8.210 nan 0.000 0.458 78 V N 7.713 127.639 119.914 0.021 0.000 2.405 78 V HA 0.298 4.417 4.120 -0.001 0.000 0.264 78 V C 0.471 176.614 176.094 0.081 0.000 1.048 78 V CA -0.211 62.112 62.300 0.039 0.000 0.966 78 V CB 0.718 32.547 31.823 0.009 0.000 1.015 78 V HN 0.453 nan 8.190 nan 0.000 0.477 79 L N 5.581 126.837 121.223 0.055 0.000 2.313 79 L HA 0.825 5.164 4.340 -0.001 0.000 0.268 79 L C -0.298 176.596 176.870 0.039 0.000 1.010 79 L CA -1.091 53.764 54.840 0.025 0.000 0.814 79 L CB 2.148 44.175 42.059 -0.053 0.000 1.304 79 L HN 0.524 nan 8.230 nan 0.000 0.441 80 V N -1.042 118.890 119.914 0.029 0.000 2.680 80 V HA 0.587 4.707 4.120 -0.001 0.000 0.309 80 V C -0.738 175.382 176.094 0.044 0.000 1.052 80 V CA -0.843 61.486 62.300 0.049 0.000 0.908 80 V CB 1.629 33.490 31.823 0.062 0.000 1.001 80 V HN 0.763 nan 8.190 nan 0.000 0.431 81 K N 3.945 124.389 120.400 0.073 0.000 2.244 81 K HA 0.723 5.043 4.320 -0.001 0.000 0.260 81 K C -0.743 175.969 176.600 0.186 0.000 0.951 81 K CA -0.421 55.935 56.287 0.114 0.000 0.826 81 K CB 1.482 34.044 32.500 0.104 0.000 1.108 81 K HN 1.066 nan 8.250 nan 0.000 0.433 82 Q N 3.256 123.172 119.800 0.194 0.000 2.426 82 Q HA 0.236 4.576 4.340 -0.001 0.000 0.278 82 Q C -1.305 174.694 176.000 -0.001 0.000 1.007 82 Q CA -0.964 54.944 55.803 0.175 0.000 0.850 82 Q CB 0.849 29.657 28.738 0.116 0.000 1.427 82 Q HN 0.510 nan 8.270 nan 0.000 0.391 83 F N 2.496 122.213 119.950 -0.387 0.000 2.571 83 F HA 0.237 4.763 4.527 -0.001 0.000 0.384 83 F C -0.424 175.208 175.800 -0.280 0.000 1.058 83 F CA 0.114 57.726 58.000 -0.647 0.000 1.200 83 F CB 0.548 39.097 39.000 -0.751 0.000 1.077 83 F HN 0.404 nan 8.300 nan 0.000 0.558 84 R N 8.199 128.242 120.500 -0.762 0.000 2.275 84 R HA 0.245 4.584 4.340 -0.001 0.000 0.326 84 R C -1.936 173.937 176.300 -0.711 0.000 0.973 84 R CA -2.407 53.383 56.100 -0.516 0.000 0.854 84 R CB 0.851 30.968 30.300 -0.305 0.000 1.156 84 R HN 0.386 nan 8.270 nan 0.000 0.487 85 P HA -0.126 nan 4.420 nan 0.000 0.216 85 P C -1.272 175.898 177.300 -0.217 0.000 1.157 85 P CA 1.375 64.323 63.100 -0.253 0.000 0.880 85 P CB -0.324 31.350 31.700 -0.044 0.000 0.791 86 P HA -0.084 nan 4.420 nan 0.000 0.218 86 P C 1.447 178.663 177.300 -0.140 0.000 1.148 86 P CA 1.418 64.442 63.100 -0.126 0.000 0.822 86 P CB -0.498 31.140 31.700 -0.104 0.000 0.784 87 M N -2.287 117.189 119.600 -0.207 0.000 2.595 87 M HA 0.212 4.692 4.480 -0.001 0.000 0.248 87 M C 1.161 177.338 176.300 -0.205 0.000 1.119 87 M CA 0.821 56.010 55.300 -0.185 0.000 1.079 87 M CB -1.482 31.003 32.600 -0.192 0.000 1.472 87 M HN 0.077 nan 8.290 nan 0.000 0.501 88 G N 1.541 110.166 108.800 -0.291 0.000 2.321 88 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.287 88 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.287 88 G C 0.434 175.219 174.900 -0.191 0.000 1.018 88 G CA 0.437 45.416 45.100 -0.201 0.000 0.855 88 G HN 0.769 nan 8.290 nan 0.000 0.507 89 G N -2.142 106.337 108.800 -0.535 0.000 2.489 89 G HA2 0.561 4.521 3.960 -0.001 0.000 0.305 89 G HA3 0.561 4.521 3.960 -0.001 0.000 0.305 89 G C -1.118 173.547 174.900 -0.392 0.000 1.311 89 G CA -0.862 44.105 45.100 -0.222 0.000 0.813 89 G HN 0.374 nan 8.290 nan 0.000 0.480 90 Y N -0.675 119.577 120.300 -0.080 0.000 2.299 90 Y HA 0.571 5.120 4.550 -0.001 0.000 0.326 90 Y C 0.763 176.609 175.900 -0.089 0.000 1.164 90 Y CA -0.196 57.872 58.100 -0.053 0.000 1.234 90 Y CB 1.525 39.984 38.460 -0.003 0.000 1.219 90 Y HN 0.515 nan 8.280 nan 0.000 0.497 91 C N 4.090 123.421 119.300 0.051 0.000 2.634 91 C HA 0.595 5.054 4.460 -0.001 0.000 0.313 91 C C -0.235 174.767 174.990 0.020 0.000 1.198 91 C CA -1.246 57.773 59.018 0.003 0.000 1.605 91 C CB 0.939 28.647 27.740 -0.054 0.000 2.196 91 C HN 0.637 nan 8.230 nan 0.000 0.486 92 I N 2.895 123.458 120.570 -0.011 0.000 2.328 92 I HA 0.400 4.570 4.170 -0.001 0.000 0.287 92 I C -0.093 175.963 176.117 -0.102 0.000 1.012 92 I CA 0.220 61.498 61.300 -0.037 0.000 1.195 92 I CB 0.694 38.670 38.000 -0.039 0.000 1.350 92 I HN 0.745 nan 8.210 nan 0.000 0.464 93 E N 4.899 125.033 120.200 -0.109 0.000 2.433 93 E HA 0.500 4.850 4.350 -0.001 0.000 0.273 93 E C -1.219 175.275 176.600 -0.177 0.000 0.950 93 E CA -0.921 55.377 56.400 -0.169 0.000 0.796 93 E CB 1.920 31.588 29.700 -0.052 0.000 1.330 93 E HN 0.214 nan 8.360 nan 0.000 0.455 94 F N 1.372 121.312 119.950 -0.017 0.000 2.518 94 F HA 0.180 4.707 4.527 -0.001 0.000 0.359 94 F C -1.761 174.032 175.800 -0.013 0.000 1.118 94 F CA -1.758 56.222 58.000 -0.034 0.000 1.287 94 F CB 0.144 39.106 39.000 -0.064 0.000 1.132 94 F HN 0.089 nan 8.300 nan 0.000 0.587 95 P HA 0.078 nan 4.420 nan 0.000 0.260 95 P C -0.906 176.457 177.300 0.105 0.000 1.172 95 P CA 0.403 63.572 63.100 0.116 0.000 0.760 95 P CB 0.487 32.246 31.700 0.098 0.000 0.773 96 A N 2.758 125.626 122.820 0.079 0.000 2.569 96 A HA 0.948 5.268 4.320 -0.001 0.000 0.290 96 A C -0.396 177.219 177.584 0.052 0.000 1.136 96 A CA -0.150 51.928 52.037 0.069 0.000 0.710 96 A CB 1.941 20.988 19.000 0.078 0.000 1.303 96 A HN 0.644 nan 8.150 nan 0.000 0.413 97 G N -0.912 107.919 108.800 0.052 0.000 2.368 97 G HA2 0.526 4.485 3.960 -0.001 0.000 0.293 97 G HA3 0.526 4.485 3.960 -0.001 0.000 0.293 97 G C -1.289 173.645 174.900 0.057 0.000 1.467 97 G CA -0.836 44.295 45.100 0.051 0.000 0.804 97 G HN 0.794 nan 8.290 nan 0.000 0.535 98 L N 0.090 121.352 121.223 0.066 0.000 2.464 98 L HA 0.437 4.777 4.340 -0.001 0.000 0.264 98 L C 0.343 177.245 176.870 0.054 0.000 1.199 98 L CA -0.485 54.397 54.840 0.069 0.000 0.818 98 L CB 0.783 42.895 42.059 0.088 0.000 1.102 98 L HN 0.329 nan 8.230 nan 0.000 0.473 99 I N 1.439 122.039 120.570 0.051 0.000 2.297 99 I HA 0.099 4.269 4.170 -0.001 0.000 0.291 99 I C -0.214 175.918 176.117 0.026 0.000 1.033 99 I CA -0.651 60.670 61.300 0.034 0.000 1.253 99 I CB 0.747 38.767 38.000 0.034 0.000 1.396 99 I HN 0.486 nan 8.210 nan 0.000 0.476 100 D N 5.414 125.826 120.400 0.019 0.000 2.419 100 D HA -0.022 4.618 4.640 -0.001 0.000 0.236 100 D C 0.038 176.341 176.300 0.006 0.000 1.165 100 D CA 0.272 54.279 54.000 0.013 0.000 0.882 100 D CB 0.611 41.417 40.800 0.010 0.000 1.201 100 D HN 0.368 nan 8.370 nan 0.000 0.443 101 D N 0.005 120.407 120.400 0.003 0.000 2.493 101 D HA 0.195 4.834 4.640 -0.001 0.000 0.240 101 D C 1.476 177.774 176.300 -0.004 0.000 1.142 101 D CA 1.040 55.039 54.000 -0.001 0.000 0.872 101 D CB 0.835 41.632 40.800 -0.004 0.000 1.173 101 D HN 0.590 nan 8.370 nan 0.000 0.467 102 G N 2.741 111.538 108.800 -0.005 0.000 2.189 102 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.267 102 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.267 102 G C 0.483 175.376 174.900 -0.013 0.000 0.975 102 G CA 0.719 45.814 45.100 -0.009 0.000 0.644 102 G HN 0.604 nan 8.290 nan 0.000 0.537 103 E N 0.351 120.543 120.200 -0.013 0.000 2.349 103 E HA 0.517 4.866 4.350 -0.001 0.000 0.265 103 E C 0.116 176.697 176.600 -0.033 0.000 1.064 103 E CA -0.010 56.380 56.400 -0.018 0.000 0.886 103 E CB 0.673 30.367 29.700 -0.011 0.000 1.036 103 E HN 0.070 nan 8.360 nan 0.000 0.413 104 T N 3.223 117.752 114.554 -0.042 0.000 2.907 104 T HA 0.234 4.583 4.350 -0.001 0.000 0.284 104 T C -1.913 172.734 174.700 -0.088 0.000 1.004 104 T CA -2.174 59.883 62.100 -0.072 0.000 1.063 104 T CB 1.121 69.950 68.868 -0.064 0.000 0.992 104 T HN 0.318 nan 8.240 nan 0.000 0.483 105 P HA -0.105 nan 4.420 nan 0.000 0.216 105 P C 0.980 178.226 177.300 -0.091 0.000 1.154 105 P CA 1.227 64.227 63.100 -0.167 0.000 0.865 105 P CB 0.223 31.677 31.700 -0.409 0.000 0.789 106 E N -0.421 119.726 120.200 -0.089 0.000 2.077 106 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 106 E C 2.162 178.741 176.600 -0.035 0.000 0.989 106 E CA 1.552 57.920 56.400 -0.053 0.000 0.800 106 E CB -1.093 28.578 29.700 -0.049 0.000 0.746 106 E HN 0.165 nan 8.360 nan 0.000 0.452 107 A N 0.990 123.789 122.820 -0.034 0.000 1.930 107 A HA -0.023 4.297 4.320 -0.001 0.000 0.217 107 A C 2.354 179.930 177.584 -0.013 0.000 1.175 107 A CA 1.646 53.671 52.037 -0.020 0.000 0.627 107 A CB -0.759 18.229 19.000 -0.020 0.000 0.815 107 A HN 0.282 nan 8.150 nan 0.000 0.443 108 A N -0.136 122.674 122.820 -0.016 0.000 1.930 108 A HA 0.200 4.520 4.320 -0.001 0.000 0.217 108 A C 2.470 180.056 177.584 0.004 0.000 1.175 108 A CA 1.924 53.960 52.037 -0.002 0.000 0.627 108 A CB -0.898 18.102 19.000 -0.000 0.000 0.815 108 A HN 0.978 nan 8.150 nan 0.000 0.443 109 A N -0.256 122.561 122.820 -0.004 0.000 1.898 109 A HA 0.009 4.329 4.320 -0.001 0.000 0.216 109 A C 2.158 179.744 177.584 0.003 0.000 1.181 109 A CA 1.413 53.449 52.037 -0.001 0.000 0.620 109 A CB -0.554 18.437 19.000 -0.015 0.000 0.819 109 A HN 0.459 nan 8.150 nan 0.000 0.442 110 L N -0.983 120.240 121.223 0.000 0.000 2.056 110 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 110 L C 2.791 179.672 176.870 0.017 0.000 1.078 110 L CA 1.677 56.522 54.840 0.008 0.000 0.749 110 L CB -0.465 41.596 42.059 0.004 0.000 0.901 110 L HN 0.509 nan 8.230 nan 0.000 0.433 111 R N 0.573 121.080 120.500 0.012 0.000 2.070 111 R HA -0.235 4.105 4.340 -0.001 0.000 0.233 111 R C 2.212 178.524 176.300 0.020 0.000 1.137 111 R CA 1.857 57.965 56.100 0.014 0.000 0.945 111 R CB -0.174 30.132 30.300 0.010 0.000 0.845 111 R HN 0.121 nan 8.270 nan 0.000 0.430 112 E N 0.570 120.783 120.200 0.022 0.000 2.160 112 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 112 E C 1.798 178.420 176.600 0.038 0.000 0.991 112 E CA 1.043 57.460 56.400 0.028 0.000 0.810 112 E CB -0.234 29.485 29.700 0.031 0.000 0.742 112 E HN 0.352 nan 8.360 nan 0.000 0.466 113 L N 0.766 122.014 121.223 0.042 0.000 2.044 113 L HA -0.059 4.281 4.340 -0.001 0.000 0.205 113 L C 2.200 179.115 176.870 0.076 0.000 1.075 113 L CA 2.089 56.968 54.840 0.064 0.000 0.747 113 L CB -0.575 41.521 42.059 0.061 0.000 0.903 113 L HN 0.206 nan 8.230 nan 0.000 0.435 114 E N -0.559 119.675 120.200 0.057 0.000 2.106 114 E HA -0.233 4.117 4.350 -0.001 0.000 0.192 114 E C 1.896 178.507 176.600 0.019 0.000 0.984 114 E CA 1.335 57.761 56.400 0.044 0.000 0.806 114 E CB -0.011 29.708 29.700 0.031 0.000 0.750 114 E HN 0.670 nan 8.360 nan 0.000 0.458 115 E N 0.326 120.536 120.200 0.016 0.000 2.047 115 E HA -0.179 4.171 4.350 -0.001 0.000 0.191 115 E C 1.972 178.573 176.600 0.002 0.000 0.987 115 E CA 1.194 57.596 56.400 0.003 0.000 0.799 115 E CB -0.012 29.690 29.700 0.003 0.000 0.752 115 E HN 0.354 nan 8.360 nan 0.000 0.449 116 E N -0.395 119.817 120.200 0.020 0.000 2.299 116 E HA -0.066 4.284 4.350 -0.001 0.000 0.193 116 E C 1.823 178.443 176.600 0.033 0.000 0.998 116 E CA 1.426 57.842 56.400 0.027 0.000 0.851 116 E CB 0.317 30.043 29.700 0.043 0.000 0.795 116 E HN 0.299 nan 8.360 nan 0.000 0.492 117 T N -4.871 109.706 114.554 0.039 0.000 2.980 117 T HA 0.313 4.663 4.350 -0.001 0.000 0.252 117 T C 1.574 176.210 174.700 -0.106 0.000 0.962 117 T CA 0.532 62.652 62.100 0.033 0.000 0.932 117 T CB 0.988 69.978 68.868 0.203 0.000 1.188 117 T HN 0.194 nan 8.240 nan 0.000 0.500 118 G N 0.611 109.367 108.800 -0.073 0.000 2.195 118 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.246 118 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.246 118 G C -0.204 174.613 174.900 -0.138 0.000 0.984 118 G CA -0.043 44.977 45.100 -0.133 0.000 0.633 118 G HN 0.596 nan 8.290 nan 0.000 0.525 119 Y N 1.435 121.738 120.300 0.005 0.000 2.359 119 Y HA 0.500 5.050 4.550 -0.001 0.000 0.330 119 Y C 1.133 177.035 175.900 0.003 0.000 1.143 119 Y CA -0.032 58.071 58.100 0.005 0.000 1.318 119 Y CB 0.827 39.291 38.460 0.007 0.000 1.234 119 Y HN -0.011 nan 8.280 nan 0.000 0.522 120 K N 2.795 123.308 120.400 0.189 0.000 2.253 120 K HA 0.498 4.818 4.320 -0.001 0.000 0.277 120 K C 0.200 176.854 176.600 0.090 0.000 1.053 120 K CA -0.364 55.986 56.287 0.105 0.000 0.892 120 K CB 0.960 33.500 32.500 0.068 0.000 1.102 120 K HN 0.898 nan 8.250 nan 0.000 0.469 121 G N 2.400 111.235 108.800 0.057 0.000 2.735 121 G HA2 0.448 4.407 3.960 -0.001 0.000 0.301 121 G HA3 0.448 4.407 3.960 -0.001 0.000 0.301 121 G C -1.242 173.664 174.900 0.010 0.000 1.279 121 G CA -0.590 44.524 45.100 0.023 0.000 1.019 121 G HN 0.513 nan 8.290 nan 0.000 0.497 122 D N -0.556 119.842 120.400 -0.002 0.000 2.619 122 D HA 0.388 5.027 4.640 -0.001 0.000 0.241 122 D C -0.016 176.276 176.300 -0.013 0.000 1.087 122 D CA -0.651 53.347 54.000 -0.005 0.000 0.851 122 D CB 2.154 42.952 40.800 -0.003 0.000 1.474 122 D HN 0.104 nan 8.370 nan 0.000 0.478 123 I N 1.883 122.444 120.570 -0.013 0.000 2.683 123 I HA 0.105 4.275 4.170 -0.001 0.000 0.286 123 I C 1.113 177.220 176.117 -0.017 0.000 1.175 123 I CA 0.410 61.699 61.300 -0.019 0.000 1.429 123 I CB 0.495 38.483 38.000 -0.019 0.000 1.371 123 I HN 0.653 nan 8.210 nan 0.000 0.569 124 A N 6.659 129.466 122.820 -0.021 0.000 1.938 124 A HA 0.182 4.502 4.320 -0.001 0.000 0.207 124 A C 0.465 178.041 177.584 -0.013 0.000 1.292 124 A CA 0.383 52.411 52.037 -0.016 0.000 0.700 124 A CB 0.306 19.296 19.000 -0.017 0.000 0.947 124 A HN 0.798 nan 8.150 nan 0.000 0.476 125 E N -2.547 117.642 120.200 -0.018 0.000 2.416 125 E HA 0.496 4.846 4.350 -0.001 0.000 0.280 125 E C -1.713 174.879 176.600 -0.014 0.000 1.055 125 E CA -0.922 55.471 56.400 -0.012 0.000 0.825 125 E CB 1.084 30.781 29.700 -0.005 0.000 1.312 125 E HN 0.232 nan 8.360 nan 0.000 0.452 126 C N 1.917 121.217 119.300 -0.001 0.000 2.446 126 C HA 0.619 5.079 4.460 -0.001 0.000 0.329 126 C C 0.072 175.093 174.990 0.052 0.000 1.166 126 C CA 0.046 59.073 59.018 0.016 0.000 1.341 126 C CB 0.496 28.233 27.740 -0.004 0.000 1.970 126 C HN 0.781 nan 8.230 nan 0.000 0.452 127 S N 7.063 122.805 115.700 0.070 0.000 2.624 127 S HA 0.699 5.169 4.470 -0.001 0.000 0.263 127 S C -2.335 172.349 174.600 0.139 0.000 1.287 127 S CA -0.569 57.671 58.200 0.066 0.000 0.990 127 S CB 0.709 63.922 63.200 0.021 0.000 0.950 127 S HN 0.767 nan 8.310 nan 0.000 0.561 128 P HA 0.298 nan 4.420 nan 0.000 0.277 128 P C -0.744 176.426 177.300 -0.217 0.000 1.276 128 P CA -0.556 62.561 63.100 0.028 0.000 0.788 128 P CB 0.075 31.777 31.700 0.003 0.000 1.114 129 A N 0.398 122.997 122.820 -0.367 0.000 2.484 129 A HA 0.407 4.727 4.320 -0.001 0.000 0.268 129 A C 0.439 177.884 177.584 -0.233 0.000 1.114 129 A CA -0.163 51.573 52.037 -0.502 0.000 0.780 129 A CB -1.040 17.760 19.000 -0.333 0.000 1.061 129 A HN 0.374 nan 8.150 nan 0.000 0.505 130 V N 1.222 121.017 119.914 -0.198 0.000 2.628 130 V HA 0.651 4.770 4.120 -0.001 0.000 0.306 130 V C 0.341 176.391 176.094 -0.074 0.000 1.045 130 V CA -1.098 61.142 62.300 -0.101 0.000 0.905 130 V CB 0.442 32.226 31.823 -0.065 0.000 0.997 130 V HN 1.236 nan 8.190 nan 0.000 0.436 131 C N 4.777 124.047 119.300 -0.049 0.000 2.539 131 C HA 0.534 4.994 4.460 -0.001 0.000 0.392 131 C C 1.514 176.497 174.990 -0.012 0.000 1.269 131 C CA -0.690 58.308 59.018 -0.033 0.000 2.250 131 C CB 0.520 28.238 27.740 -0.036 0.000 2.584 131 C HN 0.952 nan 8.230 nan 0.000 0.589 132 M N 1.143 120.743 119.600 -0.001 0.000 2.248 132 M HA 0.119 4.599 4.480 -0.001 0.000 0.265 132 M C 0.413 176.724 176.300 0.018 0.000 1.079 132 M CA 1.480 56.788 55.300 0.015 0.000 1.150 132 M CB -0.702 31.910 32.600 0.020 0.000 1.366 132 M HN 0.943 nan 8.290 nan 0.000 0.433 133 D N -0.444 119.965 120.400 0.016 0.000 3.117 133 D HA 0.154 4.793 4.640 -0.001 0.000 0.241 133 D C -2.152 174.162 176.300 0.024 0.000 1.385 133 D CA -0.922 53.093 54.000 0.024 0.000 0.855 133 D CB 0.799 41.619 40.800 0.033 0.000 1.498 133 D HN -0.042 nan 8.370 nan 0.000 0.584 134 P HA -0.074 nan 4.420 nan 0.000 0.218 134 P C 1.363 178.643 177.300 -0.033 0.000 1.146 134 P CA 0.912 63.990 63.100 -0.036 0.000 0.813 134 P CB 0.279 31.940 31.700 -0.065 0.000 0.778 135 G N -0.946 107.875 108.800 0.035 0.000 2.572 135 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.216 135 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.216 135 G C 1.334 176.433 174.900 0.332 0.000 1.133 135 G CA 0.250 45.444 45.100 0.156 0.000 0.791 135 G HN 0.268 nan 8.290 nan 0.000 0.538 136 L N 0.097 121.436 121.223 0.194 0.000 2.519 136 L HA 0.422 4.762 4.340 -0.001 0.000 0.194 136 L C 1.066 178.027 176.870 0.150 0.000 1.072 136 L CA 1.230 56.181 54.840 0.186 0.000 0.845 136 L CB 0.456 42.577 42.059 0.104 0.000 1.138 136 L HN 0.189 nan 8.230 nan 0.000 0.487 137 S N -1.184 114.571 115.700 0.091 0.000 2.667 137 S HA 0.360 4.829 4.470 -0.001 0.000 0.292 137 S C 0.002 174.622 174.600 0.033 0.000 1.126 137 S CA -0.154 58.085 58.200 0.065 0.000 0.881 137 S CB 1.052 64.284 63.200 0.053 0.000 1.132 137 S HN 0.333 nan 8.310 nan 0.000 0.492 138 N N -0.638 118.078 118.700 0.027 0.000 2.268 138 N HA 0.098 4.838 4.740 -0.001 0.000 0.204 138 N C -0.247 175.268 175.510 0.008 0.000 1.124 138 N CA -0.274 52.780 53.050 0.007 0.000 0.838 138 N CB -0.993 37.498 38.487 0.008 0.000 0.994 138 N HN 0.494 nan 8.380 nan 0.000 0.489 139 C N 1.984 121.295 119.300 0.018 0.000 2.633 139 C HA 0.367 4.826 4.460 -0.001 0.000 0.415 139 C C 1.058 176.049 174.990 0.002 0.000 1.393 139 C CA -0.173 58.856 59.018 0.019 0.000 1.700 139 C CB -1.141 26.616 27.740 0.028 0.000 2.541 139 C HN 0.586 nan 8.230 nan 0.000 0.603 140 T N 2.339 116.890 114.554 -0.004 0.000 2.906 140 T HA 0.841 5.191 4.350 -0.001 0.000 0.295 140 T C -0.683 173.999 174.700 -0.030 0.000 1.075 140 T CA -0.689 61.390 62.100 -0.034 0.000 1.005 140 T CB 1.567 70.396 68.868 -0.065 0.000 1.136 140 T HN 0.803 nan 8.240 nan 0.000 0.498 141 I N -1.979 118.549 120.570 -0.069 0.000 3.095 141 I HA 0.585 4.755 4.170 -0.001 0.000 0.310 141 I C -1.295 174.735 176.117 -0.145 0.000 1.196 141 I CA -1.348 59.930 61.300 -0.037 0.000 0.985 141 I CB 2.445 40.454 38.000 0.014 0.000 1.250 141 I HN 0.660 nan 8.210 nan 0.000 0.446 142 H N 3.755 122.822 119.070 -0.006 0.000 2.504 142 H HA 0.507 5.063 4.556 -0.001 0.000 0.322 142 H C -0.697 174.609 175.328 -0.037 0.000 1.055 142 H CA -0.439 55.598 56.048 -0.018 0.000 1.231 142 H CB 2.351 32.103 29.762 -0.016 0.000 1.417 142 H HN 0.444 nan 8.280 nan 0.000 0.472 143 I N 4.597 125.185 120.570 0.030 0.000 2.347 143 I HA 0.008 4.178 4.170 -0.001 0.000 0.294 143 I C 0.031 176.117 176.117 -0.052 0.000 1.090 143 I CA -0.314 60.956 61.300 -0.051 0.000 1.314 143 I CB 0.427 38.372 38.000 -0.092 0.000 1.423 143 I HN 0.146 nan 8.210 nan 0.000 0.503 144 V N 5.551 125.421 119.914 -0.072 0.000 2.350 144 V HA 0.218 4.337 4.120 -0.001 0.000 0.276 144 V C 0.441 176.465 176.094 -0.117 0.000 1.028 144 V CA -0.549 61.712 62.300 -0.065 0.000 0.860 144 V CB 1.264 33.063 31.823 -0.041 0.000 0.990 144 V HN 0.645 nan 8.190 nan 0.000 0.453 145 T N 5.032 119.526 114.554 -0.099 0.000 2.780 145 T HA 0.512 4.862 4.350 -0.001 0.000 0.294 145 T C -0.173 174.482 174.700 -0.074 0.000 0.949 145 T CA -0.157 61.877 62.100 -0.109 0.000 1.074 145 T CB 1.165 69.989 68.868 -0.072 0.000 0.910 145 T HN 0.394 nan 8.240 nan 0.000 0.501 146 V N 4.064 123.930 119.914 -0.080 0.000 2.638 146 V HA 0.501 4.621 4.120 -0.001 0.000 0.306 146 V C 0.444 176.506 176.094 -0.054 0.000 1.052 146 V CA -1.052 61.215 62.300 -0.055 0.000 0.885 146 V CB 2.235 34.030 31.823 -0.046 0.000 0.999 146 V HN 1.079 nan 8.190 nan 0.000 0.424 147 T N 3.054 117.584 114.554 -0.040 0.000 2.909 147 T HA 0.815 5.165 4.350 -0.001 0.000 0.286 147 T C -0.544 174.126 174.700 -0.050 0.000 1.002 147 T CA -0.489 61.586 62.100 -0.042 0.000 1.074 147 T CB 1.310 70.164 68.868 -0.024 0.000 0.984 147 T HN 0.394 nan 8.240 nan 0.000 0.495 148 I N 2.659 123.182 120.570 -0.079 0.000 2.468 148 I HA 0.278 4.447 4.170 -0.001 0.000 0.285 148 I C -0.174 175.903 176.117 -0.067 0.000 1.039 148 I CA -0.994 60.249 61.300 -0.095 0.000 1.074 148 I CB 1.738 39.585 38.000 -0.255 0.000 1.228 148 I HN 0.603 nan 8.210 nan 0.000 0.436 149 N N 4.827 123.518 118.700 -0.015 0.000 2.406 149 N HA 0.099 4.839 4.740 -0.001 0.000 0.269 149 N C 1.032 176.560 175.510 0.030 0.000 1.210 149 N CA 0.093 53.147 53.050 0.007 0.000 0.966 149 N CB 1.329 39.827 38.487 0.018 0.000 1.293 149 N HN 0.845 nan 8.380 nan 0.000 0.491 150 G N 2.054 110.866 108.800 0.020 0.000 2.848 150 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.208 150 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.208 150 G C 0.764 175.711 174.900 0.078 0.000 1.152 150 G CA 0.049 45.187 45.100 0.064 0.000 0.789 150 G HN 0.505 nan 8.290 nan 0.000 0.531 151 D N 0.099 120.533 120.400 0.057 0.000 2.301 151 D HA 0.009 4.649 4.640 -0.001 0.000 0.206 151 D C 0.616 176.943 176.300 0.046 0.000 0.979 151 D CA -0.039 53.992 54.000 0.051 0.000 0.874 151 D CB 0.105 40.928 40.800 0.038 0.000 0.968 151 D HN 0.157 nan 8.370 nan 0.000 0.510 152 D N 0.797 121.225 120.400 0.046 0.000 2.487 152 D HA 0.014 4.654 4.640 -0.001 0.000 0.243 152 D C 1.140 177.466 176.300 0.044 0.000 1.154 152 D CA 0.008 54.032 54.000 0.041 0.000 0.876 152 D CB 1.337 42.161 40.800 0.042 0.000 1.161 152 D HN -0.008 nan 8.370 nan 0.000 0.478 153 A N 4.293 127.132 122.820 0.032 0.000 2.076 153 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 153 A C 1.923 179.522 177.584 0.026 0.000 1.160 153 A CA 1.426 53.479 52.037 0.027 0.000 0.653 153 A CB -0.331 18.680 19.000 0.018 0.000 0.801 153 A HN 0.809 nan 8.150 nan 0.000 0.455 154 E N -0.145 120.073 120.200 0.029 0.000 2.265 154 E HA -0.147 4.202 4.350 -0.001 0.000 0.196 154 E C 0.506 177.126 176.600 0.033 0.000 0.996 154 E CA 0.921 57.337 56.400 0.026 0.000 0.832 154 E CB -0.016 29.701 29.700 0.030 0.000 0.756 154 E HN 0.562 nan 8.360 nan 0.000 0.491 155 N N -0.451 118.286 118.700 0.062 0.000 2.238 155 N HA 0.124 4.864 4.740 -0.001 0.000 0.222 155 N C 0.631 176.181 175.510 0.067 0.000 1.133 155 N CA 0.426 53.533 53.050 0.095 0.000 0.854 155 N CB 0.939 39.568 38.487 0.237 0.000 1.041 155 N HN 0.110 nan 8.380 nan 0.000 0.510 156 A N 1.436 124.275 122.820 0.033 0.000 1.834 156 A HA -0.067 4.252 4.320 -0.001 0.000 0.216 156 A C 1.118 178.700 177.584 -0.003 0.000 1.203 156 A CA 1.168 53.219 52.037 0.024 0.000 0.621 156 A CB -0.059 18.950 19.000 0.015 0.000 0.841 156 A HN 0.187 nan 8.150 nan 0.000 0.446 157 R N 0.381 120.861 120.500 -0.032 0.000 2.423 157 R HA 0.322 4.662 4.340 -0.001 0.000 0.293 157 R C -2.843 173.387 176.300 -0.116 0.000 1.196 157 R CA -1.816 54.248 56.100 -0.060 0.000 1.262 157 R CB 0.420 30.697 30.300 -0.039 0.000 1.116 157 R HN 0.237 nan 8.270 nan 0.000 0.566 158 P HA -0.077 nan 4.420 nan 0.000 0.259 158 P C -0.774 176.386 177.300 -0.234 0.000 1.211 158 P CA 0.289 63.166 63.100 -0.370 0.000 0.810 158 P CB 0.270 31.480 31.700 -0.817 0.000 0.815 159 K N 4.395 124.699 120.400 -0.159 0.000 2.347 159 K HA 0.488 4.808 4.320 -0.001 0.000 0.262 159 K C -2.746 173.803 176.600 -0.085 0.000 1.052 159 K CA -2.132 54.095 56.287 -0.100 0.000 0.946 159 K CB 0.671 33.131 32.500 -0.066 0.000 1.220 159 K HN 0.151 nan 8.250 nan 0.000 0.450 160 P HA 0.087 nan 4.420 nan 0.000 0.271 160 P C -0.674 176.602 177.300 -0.039 0.000 1.244 160 P CA -0.543 62.526 63.100 -0.052 0.000 0.793 160 P CB 0.438 32.115 31.700 -0.038 0.000 0.984 161 K N 0.960 121.340 120.400 -0.033 0.000 2.950 161 K HA 0.289 4.609 4.320 -0.001 0.000 0.199 161 K C -2.668 173.907 176.600 -0.041 0.000 1.144 161 K CA -1.395 54.871 56.287 -0.035 0.000 0.983 161 K CB 0.877 33.361 32.500 -0.028 0.000 1.187 161 K HN 0.369 nan 8.250 nan 0.000 0.595 162 P HA 0.188 nan 4.420 nan 0.000 0.275 162 P C 0.540 177.779 177.300 -0.101 0.000 1.228 162 P CA -0.114 62.935 63.100 -0.084 0.000 0.786 162 P CB 1.202 32.827 31.700 -0.126 0.000 0.927 163 G N 1.360 110.106 108.800 -0.091 0.000 2.735 163 G HA2 0.081 4.041 3.960 -0.001 0.000 0.192 163 G HA3 0.081 4.041 3.960 -0.001 0.000 0.192 163 G C -0.612 174.218 174.900 -0.116 0.000 1.547 163 G CA -0.383 44.671 45.100 -0.077 0.000 1.080 163 G HN 0.432 nan 8.290 nan 0.000 0.569 164 D N 0.563 120.918 120.400 -0.074 0.000 2.349 164 D HA 0.383 5.023 4.640 -0.001 0.000 0.266 164 D C 1.248 177.477 176.300 -0.118 0.000 1.293 164 D CA 1.318 55.275 54.000 -0.072 0.000 0.926 164 D CB 0.179 40.974 40.800 -0.009 0.000 1.090 164 D HN 0.837 nan 8.370 nan 0.000 0.502 165 G N 2.884 111.548 108.800 -0.227 0.000 2.179 165 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.257 165 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.257 165 G C 0.281 174.901 174.900 -0.467 0.000 1.010 165 G CA 0.098 45.026 45.100 -0.286 0.000 0.736 165 G HN 0.562 nan 8.290 nan 0.000 0.513 166 E N -0.009 119.864 120.200 -0.546 0.000 2.046 166 E HA 0.538 4.887 4.350 -0.001 0.000 0.279 166 E C -0.523 175.790 176.600 -0.478 0.000 0.989 166 E CA -0.900 55.294 56.400 -0.343 0.000 0.798 166 E CB 0.066 29.664 29.700 -0.170 0.000 1.086 166 E HN 0.190 nan 8.360 nan 0.000 0.399 167 F N 4.207 124.175 119.950 0.028 0.000 2.291 167 F HA 0.304 4.831 4.527 -0.001 0.000 0.368 167 F C -0.407 175.432 175.800 0.066 0.000 1.085 167 F CA -0.792 57.234 58.000 0.043 0.000 1.165 167 F CB 0.983 40.010 39.000 0.045 0.000 1.429 167 F HN 0.084 nan 8.300 nan 0.000 0.503 168 V N 2.470 122.479 119.914 0.159 0.000 2.448 168 V HA 0.312 4.432 4.120 -0.001 0.000 0.295 168 V C -0.203 175.959 176.094 0.113 0.000 1.025 168 V CA -0.921 61.457 62.300 0.130 0.000 0.859 168 V CB 1.859 33.727 31.823 0.075 0.000 0.988 168 V HN 0.658 nan 8.190 nan 0.000 0.431 169 E N 3.683 123.955 120.200 0.119 0.000 2.231 169 E HA 0.577 4.926 4.350 -0.001 0.000 0.277 169 E C -1.310 175.331 176.600 0.067 0.000 0.999 169 E CA -0.519 55.931 56.400 0.083 0.000 0.827 169 E CB 1.934 31.678 29.700 0.074 0.000 1.101 169 E HN 0.464 nan 8.360 nan 0.000 0.393 170 V N 5.870 125.817 119.914 0.055 0.000 2.481 170 V HA 0.370 4.490 4.120 -0.001 0.000 0.286 170 V C 0.070 176.198 176.094 0.056 0.000 1.042 170 V CA -0.419 61.920 62.300 0.065 0.000 0.928 170 V CB 1.136 33.005 31.823 0.077 0.000 0.986 170 V HN 0.613 nan 8.190 nan 0.000 0.462 171 I N 3.375 123.978 120.570 0.056 0.000 2.503 171 I HA 0.296 4.465 4.170 -0.001 0.000 0.282 171 I C -0.236 175.905 176.117 0.039 0.000 1.059 171 I CA -0.044 61.279 61.300 0.037 0.000 1.081 171 I CB 1.897 39.907 38.000 0.017 0.000 1.210 171 I HN 0.486 nan 8.210 nan 0.000 0.450 172 S N 7.142 122.866 115.700 0.041 0.000 2.438 172 S HA 0.663 5.133 4.470 -0.001 0.000 0.293 172 S C -0.297 174.312 174.600 0.016 0.000 1.141 172 S CA -0.463 57.754 58.200 0.029 0.000 1.080 172 S CB 0.814 64.032 63.200 0.029 0.000 0.978 172 S HN 0.339 nan 8.310 nan 0.000 0.479 173 L N 4.330 125.563 121.223 0.017 0.000 2.342 173 L HA 0.515 4.855 4.340 -0.001 0.000 0.271 173 L C -2.520 174.366 176.870 0.026 0.000 1.008 173 L CA -2.784 52.065 54.840 0.015 0.000 0.818 173 L CB 1.655 43.717 42.059 0.005 0.000 1.296 173 L HN 0.319 nan 8.230 nan 0.000 0.427 174 P HA -0.001 nan 4.420 nan 0.000 0.264 174 P C 0.042 177.355 177.300 0.022 0.000 1.193 174 P CA -0.030 63.094 63.100 0.040 0.000 0.763 174 P CB 0.696 32.415 31.700 0.031 0.000 0.810 175 K N 3.828 124.251 120.400 0.039 0.000 2.097 175 K HA -0.163 4.157 4.320 -0.001 0.000 0.205 175 K C 1.017 177.600 176.600 -0.029 0.000 1.050 175 K CA 1.588 57.897 56.287 0.037 0.000 0.938 175 K CB -0.177 32.361 32.500 0.065 0.000 0.718 175 K HN 0.447 nan 8.250 nan 0.000 0.442 176 N N -0.130 118.522 118.700 -0.081 0.000 2.434 176 N HA -0.069 4.671 4.740 -0.001 0.000 0.196 176 N C -0.481 174.950 175.510 -0.132 0.000 1.183 176 N CA 0.630 53.593 53.050 -0.146 0.000 0.849 176 N CB 0.560 38.878 38.487 -0.282 0.000 0.992 176 N HN 0.128 nan 8.380 nan 0.000 0.460 177 D N -1.506 118.839 120.400 -0.093 0.000 3.091 177 D HA 0.057 4.697 4.640 -0.001 0.000 0.306 177 D C 0.625 176.885 176.300 -0.067 0.000 1.660 177 D CA -0.261 53.690 54.000 -0.081 0.000 0.795 177 D CB -0.231 40.527 40.800 -0.071 0.000 1.331 177 D HN 0.030 nan 8.370 nan 0.000 0.490 178 L N 0.468 121.651 121.223 -0.068 0.000 2.046 178 L HA 0.070 4.409 4.340 -0.001 0.000 0.208 178 L C 1.760 178.565 176.870 -0.108 0.000 1.077 178 L CA 1.733 56.537 54.840 -0.060 0.000 0.747 178 L CB -0.495 41.550 42.059 -0.023 0.000 0.896 178 L HN 0.401 nan 8.230 nan 0.000 0.432 179 L N -1.363 119.762 121.223 -0.164 0.000 2.093 179 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 179 L C 2.489 179.283 176.870 -0.127 0.000 1.085 179 L CA 1.128 55.824 54.840 -0.241 0.000 0.755 179 L CB -0.201 41.675 42.059 -0.306 0.000 0.904 179 L HN 0.307 nan 8.230 nan 0.000 0.435 180 Q N -0.302 119.450 119.800 -0.080 0.000 2.050 180 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 180 Q C 2.281 178.268 176.000 -0.022 0.000 0.980 180 Q CA 1.610 57.391 55.803 -0.037 0.000 0.840 180 Q CB -0.234 28.484 28.738 -0.032 0.000 0.898 180 Q HN 0.304 nan 8.270 nan 0.000 0.424 181 R N 0.077 120.559 120.500 -0.029 0.000 2.081 181 R HA -0.080 4.260 4.340 -0.001 0.000 0.235 181 R C 2.334 178.628 176.300 -0.010 0.000 1.131 181 R CA 1.029 57.119 56.100 -0.016 0.000 0.960 181 R CB -0.969 29.320 30.300 -0.018 0.000 0.856 181 R HN 0.332 nan 8.270 nan 0.000 0.436 182 L N 0.874 122.084 121.223 -0.022 0.000 1.989 182 L HA -0.221 4.119 4.340 -0.001 0.000 0.211 182 L C 1.997 178.902 176.870 0.058 0.000 1.071 182 L CA 1.492 56.336 54.840 0.006 0.000 0.749 182 L CB -0.608 41.437 42.059 -0.023 0.000 0.890 182 L HN 0.101 nan 8.230 nan 0.000 0.431 183 D N 0.112 120.557 120.400 0.076 0.000 2.123 183 D HA -0.190 4.450 4.640 -0.001 0.000 0.196 183 D C 2.174 178.507 176.300 0.055 0.000 0.992 183 D CA 1.522 55.581 54.000 0.099 0.000 0.833 183 D CB -0.121 40.737 40.800 0.096 0.000 0.954 183 D HN 0.347 nan 8.370 nan 0.000 0.455 184 A N 0.742 123.582 122.820 0.033 0.000 1.865 184 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 184 A C 2.433 180.028 177.584 0.018 0.000 1.191 184 A CA 1.192 53.242 52.037 0.021 0.000 0.623 184 A CB -0.924 18.083 19.000 0.011 0.000 0.826 184 A HN 0.229 nan 8.150 nan 0.000 0.444 185 L N -0.368 120.863 121.223 0.013 0.000 2.012 185 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 185 L C 2.495 179.369 176.870 0.006 0.000 1.073 185 L CA 1.325 56.165 54.840 0.001 0.000 0.748 185 L CB -0.665 41.391 42.059 -0.005 0.000 0.891 185 L HN 0.266 nan 8.230 nan 0.000 0.431 186 V N -0.128 119.802 119.914 0.026 0.000 2.568 186 V HA -0.283 3.837 4.120 -0.001 0.000 0.253 186 V C 2.571 178.694 176.094 0.048 0.000 1.072 186 V CA 1.749 64.070 62.300 0.034 0.000 1.084 186 V CB -1.008 30.844 31.823 0.048 0.000 0.676 186 V HN 0.486 nan 8.190 nan 0.000 0.469 187 A N 0.014 122.861 122.820 0.044 0.000 1.850 187 A HA -0.106 4.213 4.320 -0.001 0.000 0.212 187 A C 2.153 179.772 177.584 0.058 0.000 1.208 187 A CA 1.228 53.296 52.037 0.051 0.000 0.609 187 A CB -0.439 18.584 19.000 0.038 0.000 0.860 187 A HN 0.535 nan 8.150 nan 0.000 0.448 188 E N -0.018 120.203 120.200 0.035 0.000 2.021 188 E HA -0.241 4.109 4.350 -0.001 0.000 0.200 188 E C 1.694 178.315 176.600 0.036 0.000 1.015 188 E CA 1.804 58.221 56.400 0.028 0.000 0.824 188 E CB -0.220 29.484 29.700 0.007 0.000 0.762 188 E HN 0.640 nan 8.360 nan 0.000 0.454 189 E N -0.458 119.734 120.200 -0.014 0.000 2.479 189 E HA -0.044 4.306 4.350 -0.001 0.000 0.193 189 E C 0.047 176.493 176.600 -0.257 0.000 1.049 189 E CA 0.420 56.758 56.400 -0.103 0.000 0.870 189 E CB -0.096 29.503 29.700 -0.167 0.000 0.944 189 E HN 0.404 nan 8.360 nan 0.000 0.492 190 H N -0.997 118.078 119.070 0.009 0.000 2.971 190 H HA -0.235 4.321 4.556 -0.000 0.000 0.281 190 H C 0.066 175.411 175.328 0.028 0.000 1.131 190 H CA 0.782 56.839 56.048 0.016 0.000 1.166 190 H CB -2.695 27.077 29.762 0.016 0.000 1.311 190 H HN 0.346 nan 8.280 nan 0.000 0.349 191 L N -0.565 120.550 121.223 -0.180 0.000 2.482 191 L HA 0.623 4.963 4.340 -0.001 0.000 0.242 191 L C 0.075 176.940 176.870 -0.008 0.000 1.210 191 L CA -0.081 54.703 54.840 -0.093 0.000 0.819 191 L CB 0.784 42.805 42.059 -0.063 0.000 1.203 191 L HN 0.122 nan 8.230 nan 0.000 0.495 192 T N 0.465 115.019 114.554 0.000 0.000 2.859 192 T HA 0.545 4.894 4.350 -0.001 0.000 0.281 192 T C -0.184 174.512 174.700 -0.008 0.000 1.005 192 T CA -0.451 61.646 62.100 -0.005 0.000 1.025 192 T CB 1.906 70.762 68.868 -0.020 0.000 0.977 192 T HN 0.431 nan 8.240 nan 0.000 0.458 193 V N 2.569 122.482 119.914 -0.001 0.000 2.472 193 V HA 0.265 4.385 4.120 -0.001 0.000 0.290 193 V C 0.330 176.419 176.094 -0.008 0.000 1.037 193 V CA -0.825 61.480 62.300 0.007 0.000 0.908 193 V CB 1.693 33.569 31.823 0.087 0.000 0.985 193 V HN 0.919 nan 8.190 nan 0.000 0.454 194 D N 3.298 123.673 120.400 -0.043 0.000 2.443 194 D HA 0.209 4.848 4.640 -0.001 0.000 0.239 194 D C 1.072 177.379 176.300 0.013 0.000 1.136 194 D CA 0.648 54.626 54.000 -0.037 0.000 0.879 194 D CB 1.640 42.390 40.800 -0.084 0.000 1.195 194 D HN 0.616 nan 8.370 nan 0.000 0.443 195 A N 4.115 126.953 122.820 0.029 0.000 1.972 195 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 195 A C 2.101 179.759 177.584 0.124 0.000 1.169 195 A CA 1.252 53.327 52.037 0.063 0.000 0.635 195 A CB -0.256 18.767 19.000 0.037 0.000 0.810 195 A HN 0.701 nan 8.150 nan 0.000 0.446 196 R N -0.900 119.675 120.500 0.125 0.000 2.093 196 R HA 0.008 4.347 4.340 -0.001 0.000 0.224 196 R C 1.952 178.426 176.300 0.291 0.000 1.101 196 R CA 1.130 57.363 56.100 0.221 0.000 0.979 196 R CB -0.378 30.078 30.300 0.261 0.000 0.877 196 R HN 0.364 nan 8.270 nan 0.000 0.441 197 V N 0.039 119.959 119.914 0.011 0.000 2.343 197 V HA -0.279 3.841 4.120 -0.001 0.000 0.247 197 V C 1.821 177.945 176.094 0.051 0.000 1.051 197 V CA 1.698 63.832 62.300 -0.276 0.000 1.036 197 V CB -0.524 30.948 31.823 -0.586 0.000 0.654 197 V HN 0.291 nan 8.190 nan 0.000 0.451 198 Y N 0.930 121.223 120.300 -0.011 0.000 2.200 198 Y HA -0.205 4.345 4.550 -0.000 0.000 0.290 198 Y C 2.819 178.750 175.900 0.052 0.000 1.137 198 Y CA 1.796 59.904 58.100 0.012 0.000 1.163 198 Y CB -0.065 38.390 38.460 -0.007 0.000 0.988 198 Y HN 0.198 nan 8.280 nan 0.000 0.518 199 S N -0.580 115.284 115.700 0.274 0.000 2.370 199 S HA -0.281 4.189 4.470 -0.001 0.000 0.226 199 S C 1.700 176.385 174.600 0.142 0.000 1.033 199 S CA 1.639 59.959 58.200 0.200 0.000 1.011 199 S CB -0.828 62.485 63.200 0.188 0.000 0.852 199 S HN 0.651 nan 8.310 nan 0.000 0.457 200 Y N 2.182 122.533 120.300 0.086 0.000 2.181 200 Y HA -0.146 4.404 4.550 -0.001 0.000 0.288 200 Y C 2.429 178.312 175.900 -0.028 0.000 1.146 200 Y CA 1.059 59.203 58.100 0.075 0.000 1.164 200 Y CB -0.663 37.936 38.460 0.232 0.000 0.982 200 Y HN 0.227 nan 8.280 nan 0.000 0.515 201 A N -0.046 122.786 122.820 0.019 0.000 1.933 201 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 201 A C 2.266 179.651 177.584 -0.332 0.000 1.175 201 A CA 1.687 53.611 52.037 -0.189 0.000 0.628 201 A CB -1.052 17.753 19.000 -0.326 0.000 0.814 201 A HN 0.554 nan 8.150 nan 0.000 0.444 202 L N -0.841 120.177 121.223 -0.342 0.000 2.027 202 L HA -0.184 4.156 4.340 -0.001 0.000 0.206 202 L C 3.112 179.622 176.870 -0.600 0.000 1.074 202 L CA 1.111 55.671 54.840 -0.466 0.000 0.745 202 L CB -0.458 41.462 42.059 -0.231 0.000 0.898 202 L HN 0.430 nan 8.230 nan 0.000 0.433 203 A N -0.146 122.486 122.820 -0.314 0.000 1.933 203 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 203 A C 2.239 179.681 177.584 -0.237 0.000 1.175 203 A CA 1.371 53.285 52.037 -0.205 0.000 0.628 203 A CB -0.701 18.209 19.000 -0.150 0.000 0.814 203 A HN 0.362 nan 8.150 nan 0.000 0.444 204 L N -0.578 120.451 121.223 -0.322 0.000 2.042 204 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 204 L C 2.681 179.436 176.870 -0.192 0.000 1.076 204 L CA 2.085 56.765 54.840 -0.267 0.000 0.749 204 L CB -0.425 41.467 42.059 -0.280 0.000 0.893 204 L HN 0.533 nan 8.230 nan 0.000 0.432 205 K N -0.785 119.470 120.400 -0.242 0.000 2.025 205 K HA -0.199 4.121 4.320 -0.001 0.000 0.207 205 K C 2.243 178.802 176.600 -0.067 0.000 1.049 205 K CA 1.324 57.502 56.287 -0.182 0.000 0.933 205 K CB -0.066 32.288 32.500 -0.242 0.000 0.714 205 K HN 0.299 nan 8.250 nan 0.000 0.438 206 H N 0.102 119.133 119.070 -0.065 0.000 2.387 206 H HA -0.044 4.512 4.556 -0.001 0.000 0.299 206 H C 1.956 177.254 175.328 -0.050 0.000 1.090 206 H CA 1.442 57.461 56.048 -0.047 0.000 1.332 206 H CB -0.459 29.280 29.762 -0.038 0.000 1.386 206 H HN 0.410 nan 8.280 nan 0.000 0.516 207 A N 0.976 123.825 122.820 0.048 0.000 2.066 207 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 207 A C 1.338 178.914 177.584 -0.013 0.000 1.157 207 A CA 0.374 52.413 52.037 0.003 0.000 0.670 207 A CB -0.040 18.937 19.000 -0.038 0.000 0.804 207 A HN 0.256 nan 8.150 nan 0.000 0.453 208 N N 0.000 118.686 118.700 -0.023 0.000 1.763 208 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 208 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 208 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 208 N HN 0.000 nan 8.380 nan 0.000 0.667