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 1ymx_1_A DATA FIRST_RESID 26 DATA SEQUENCE TSAVQQKLAA LEKSSGGRLG VALIDTADNT QVXLYRGDER FPMCSTSKVM DATA SEQUENCE AAAAVLKQSE TQKQLLNQPV EIKPADLVNY NPIAEKHVNG TMTLAELSAA DATA SEQUENCE ALQYSDNTAM NKLIAQLGGP GGVTAFARAI GDETFRLDRT EPTLNTAIPG DATA SEQUENCE DPRDTTTPRA MAQTLRQLTL GHALGETQRA QLVTWLKGNT TGAASIRAGL DATA SEQUENCE PTSWTAGDKT GSGXDYGTTN DIAVIWPXQG RAPLVLVTYF TQPQQNAESR DATA SEQUENCE RDVLASAARI IAEGL 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.723 174.700 0.038 0.000 1.109 26 T CA 0.000 62.123 62.100 0.038 0.000 1.349 26 T CB 0.000 68.887 68.868 0.032 0.000 0.612 27 S N 0.730 116.456 115.700 0.045 0.000 2.632 27 S HA 0.646 5.116 4.470 0.000 0.000 0.267 27 S C 1.853 176.476 174.600 0.037 0.000 1.276 27 S CA 0.504 58.726 58.200 0.037 0.000 0.998 27 S CB 1.073 64.296 63.200 0.038 0.000 0.953 27 S HN 1.051 nan 8.310 nan 0.000 0.547 28 A N 2.356 125.191 122.820 0.026 0.000 1.902 28 A HA -0.029 4.291 4.320 0.000 0.000 0.217 28 A C 2.113 179.707 177.584 0.017 0.000 1.181 28 A CA 1.673 53.721 52.037 0.020 0.000 0.623 28 A CB -1.033 17.975 19.000 0.013 0.000 0.818 28 A HN 0.649 nan 8.150 nan 0.000 0.443 29 V N 0.092 120.016 119.914 0.017 0.000 2.343 29 V HA -0.334 3.786 4.120 0.000 0.000 0.247 29 V C 2.643 178.746 176.094 0.015 0.000 1.051 29 V CA 2.337 64.642 62.300 0.008 0.000 1.036 29 V CB -0.907 30.923 31.823 0.012 0.000 0.654 29 V HN 0.660 nan 8.190 nan 0.000 0.451 30 Q N -0.678 119.157 119.800 0.058 0.000 2.170 30 Q HA -0.249 4.091 4.340 0.000 0.000 0.203 30 Q C 2.319 178.388 176.000 0.115 0.000 0.976 30 Q CA 1.520 57.402 55.803 0.130 0.000 0.858 30 Q CB -0.174 28.664 28.738 0.166 0.000 0.907 30 Q HN 0.710 nan 8.270 nan 0.000 0.433 31 Q N 0.538 120.379 119.800 0.068 0.000 2.119 31 Q HA -0.113 4.227 4.340 0.000 0.000 0.201 31 Q C 1.824 177.828 176.000 0.006 0.000 0.972 31 Q CA 0.944 56.779 55.803 0.054 0.000 0.847 31 Q CB 0.041 28.802 28.738 0.039 0.000 0.903 31 Q HN 0.253 nan 8.270 nan 0.000 0.433 32 K N 0.574 120.961 120.400 -0.022 0.000 2.097 32 K HA -0.072 4.248 4.320 0.000 0.000 0.205 32 K C 2.032 178.561 176.600 -0.117 0.000 1.050 32 K CA 0.842 57.097 56.287 -0.054 0.000 0.938 32 K CB -0.026 32.444 32.500 -0.050 0.000 0.718 32 K HN 0.156 nan 8.250 nan 0.000 0.442 33 L N 0.465 121.576 121.223 -0.187 0.000 2.141 33 L HA -0.156 4.184 4.340 0.000 0.000 0.209 33 L C 2.546 179.094 176.870 -0.535 0.000 1.094 33 L CA 0.924 55.518 54.840 -0.410 0.000 0.763 33 L CB -0.541 41.172 42.059 -0.578 0.000 0.908 33 L HN 0.196 nan 8.230 nan 0.000 0.437 34 A N 0.123 122.763 122.820 -0.300 0.000 1.902 34 A HA -0.144 4.176 4.320 0.000 0.000 0.217 34 A C 2.542 180.122 177.584 -0.008 0.000 1.181 34 A CA 1.657 53.683 52.037 -0.017 0.000 0.623 34 A CB -0.621 18.500 19.000 0.202 0.000 0.818 34 A HN 0.385 nan 8.150 nan 0.000 0.443 35 A N -0.433 122.368 122.820 -0.031 0.000 1.930 35 A HA 0.007 4.327 4.320 0.000 0.000 0.217 35 A C 2.135 179.699 177.584 -0.033 0.000 1.175 35 A CA 1.677 53.704 52.037 -0.016 0.000 0.627 35 A CB -0.594 18.394 19.000 -0.020 0.000 0.815 35 A HN 0.771 nan 8.150 nan 0.000 0.443 36 L N 0.188 121.362 121.223 -0.081 0.000 2.017 36 L HA -0.138 4.202 4.340 0.000 0.000 0.208 36 L C 2.254 179.094 176.870 -0.049 0.000 1.073 36 L CA 2.786 57.573 54.840 -0.087 0.000 0.745 36 L CB -0.691 41.284 42.059 -0.140 0.000 0.894 36 L HN 0.592 nan 8.230 nan 0.000 0.432 37 E N -0.228 119.946 120.200 -0.042 0.000 2.085 37 E HA -0.327 4.023 4.350 0.000 0.000 0.194 37 E C 2.269 178.943 176.600 0.123 0.000 0.994 37 E CA 1.526 57.980 56.400 0.090 0.000 0.801 37 E CB -0.198 29.593 29.700 0.151 0.000 0.743 37 E HN 0.583 nan 8.360 nan 0.000 0.453 38 K N 0.405 120.855 120.400 0.083 0.000 2.063 38 K HA -0.136 4.184 4.320 0.000 0.000 0.208 38 K C 1.865 178.505 176.600 0.067 0.000 1.048 38 K CA 1.799 58.133 56.287 0.079 0.000 0.928 38 K CB -0.146 32.389 32.500 0.059 0.000 0.713 38 K HN 0.161 nan 8.250 nan 0.000 0.442 39 S N -0.471 115.256 115.700 0.046 0.000 2.597 39 S HA 0.019 4.489 4.470 0.000 0.000 0.224 39 S C 1.443 176.072 174.600 0.049 0.000 0.955 39 S CA 0.255 58.478 58.200 0.037 0.000 0.933 39 S CB 0.510 63.717 63.200 0.012 0.000 0.788 39 S HN 0.376 nan 8.310 nan 0.000 0.488 40 S N 0.809 116.561 115.700 0.087 0.000 2.486 40 S HA 0.391 4.861 4.470 0.000 0.000 0.220 40 S C 1.693 176.447 174.600 0.257 0.000 1.011 40 S CA 0.543 58.822 58.200 0.131 0.000 0.921 40 S CB -0.758 62.530 63.200 0.147 0.000 0.785 40 S HN 1.478 nan 8.310 nan 0.000 0.517 41 G N 0.181 109.105 108.800 0.206 0.000 2.160 41 G HA2 0.107 4.067 3.960 0.000 0.000 0.251 41 G HA3 0.107 4.067 3.960 0.000 0.000 0.251 41 G C 0.378 175.386 174.900 0.181 0.000 1.008 41 G CA 0.106 45.309 45.100 0.172 0.000 0.724 41 G HN 1.338 nan 8.290 nan 0.000 0.514 42 G N -1.426 107.512 108.800 0.231 0.000 2.731 42 G HA2 0.728 4.688 3.960 0.000 0.000 0.309 42 G HA3 0.728 4.688 3.960 0.000 0.000 0.309 42 G C -0.913 174.010 174.900 0.039 0.000 1.273 42 G CA -0.187 44.882 45.100 -0.052 0.000 0.798 42 G HN 0.681 nan 8.290 nan 0.000 0.509 43 R N -0.401 120.024 120.500 -0.125 0.000 2.437 43 R HA 0.654 4.994 4.340 0.000 0.000 0.310 43 R C -1.567 174.980 176.300 0.412 0.000 0.955 43 R CA -0.613 55.579 56.100 0.153 0.000 0.851 43 R CB 1.441 31.770 30.300 0.047 0.000 1.161 43 R HN 0.447 nan 8.270 nan 0.000 0.446 44 L N 3.329 124.898 121.223 0.578 0.000 2.329 44 L HA 0.741 5.081 4.340 0.000 0.000 0.279 44 L C -0.750 176.432 176.870 0.519 0.000 1.014 44 L CA -0.058 55.122 54.840 0.567 0.000 0.814 44 L CB 2.095 44.389 42.059 0.392 0.000 1.257 44 L HN 0.739 nan 8.230 nan 0.000 0.424 45 G N 4.362 113.182 108.800 0.033 0.000 2.609 45 G HA2 0.640 4.600 3.960 0.000 0.000 0.308 45 G HA3 0.640 4.600 3.960 0.000 0.000 0.308 45 G C -1.847 172.967 174.900 -0.143 0.000 1.369 45 G CA -0.423 44.581 45.100 -0.161 0.000 0.958 45 G HN 0.549 nan 8.290 nan 0.000 0.499 46 V N 0.643 120.576 119.914 0.031 0.000 2.789 46 V HA 0.883 5.003 4.120 0.000 0.000 0.311 46 V C -0.105 175.980 176.094 -0.016 0.000 1.073 46 V CA -0.795 61.486 62.300 -0.032 0.000 0.921 46 V CB 1.808 33.639 31.823 0.013 0.000 1.009 46 V HN 1.282 nan 8.190 nan 0.000 0.426 47 A N 4.200 126.975 122.820 -0.074 0.000 2.429 47 A HA 0.861 5.181 4.320 0.000 0.000 0.289 47 A C -1.565 175.984 177.584 -0.059 0.000 1.043 47 A CA -0.401 51.608 52.037 -0.047 0.000 0.722 47 A CB 1.493 20.461 19.000 -0.053 0.000 1.243 47 A HN 1.043 nan 8.150 nan 0.000 0.415 48 L N 3.151 124.354 121.223 -0.034 0.000 2.365 48 L HA 0.844 5.184 4.340 0.000 0.000 0.273 48 L C -1.322 175.526 176.870 -0.038 0.000 1.000 48 L CA -0.373 54.443 54.840 -0.039 0.000 0.819 48 L CB 1.290 43.335 42.059 -0.023 0.000 1.284 48 L HN 0.592 nan 8.230 nan 0.000 0.418 49 I N 4.182 124.719 120.570 -0.054 0.000 2.418 49 I HA 0.322 4.492 4.170 0.000 0.000 0.287 49 I C -1.091 174.984 176.117 -0.071 0.000 1.008 49 I CA -0.540 60.727 61.300 -0.054 0.000 1.104 49 I CB 1.771 39.736 38.000 -0.057 0.000 1.264 49 I HN 0.573 nan 8.210 nan 0.000 0.438 50 D N 4.760 125.124 120.400 -0.059 0.000 2.412 50 D HA 0.096 4.736 4.640 0.000 0.000 0.224 50 D C 1.196 177.452 176.300 -0.073 0.000 1.093 50 D CA -0.305 53.652 54.000 -0.073 0.000 0.850 50 D CB 1.412 42.181 40.800 -0.051 0.000 1.046 50 D HN 0.650 nan 8.370 nan 0.000 0.507 51 T N 0.889 115.385 114.554 -0.097 0.000 3.163 51 T HA 0.046 4.396 4.350 0.000 0.000 0.260 51 T C 1.660 176.323 174.700 -0.062 0.000 1.156 51 T CA 0.601 62.654 62.100 -0.078 0.000 1.072 51 T CB 0.047 68.858 68.868 -0.094 0.000 0.937 51 T HN 0.275 nan 8.240 nan 0.000 0.528 52 A N 2.704 125.484 122.820 -0.067 0.000 1.930 52 A HA 0.002 4.322 4.320 0.000 0.000 0.217 52 A C 1.881 179.444 177.584 -0.035 0.000 1.175 52 A CA 1.523 53.529 52.037 -0.052 0.000 0.627 52 A CB -0.286 18.680 19.000 -0.056 0.000 0.815 52 A HN 0.754 nan 8.150 nan 0.000 0.443 53 D N -4.380 116.000 120.400 -0.032 0.000 2.530 53 D HA 0.063 4.703 4.640 0.000 0.000 0.253 53 D C 0.059 176.347 176.300 -0.020 0.000 1.338 53 D CA 0.138 54.124 54.000 -0.022 0.000 0.806 53 D CB -0.647 40.142 40.800 -0.017 0.000 1.160 53 D HN 0.189 nan 8.370 nan 0.000 0.514 54 N N 0.372 119.057 118.700 -0.026 0.000 2.800 54 N HA -0.154 4.586 4.740 0.000 0.000 0.250 54 N C -0.190 175.308 175.510 -0.019 0.000 1.078 54 N CA 1.511 54.546 53.050 -0.024 0.000 0.804 54 N CB -2.290 36.187 38.487 -0.016 0.000 1.135 54 N HN 0.680 nan 8.380 nan 0.000 0.565 55 T N -1.981 112.562 114.554 -0.019 0.000 2.849 55 T HA 0.511 4.861 4.350 0.000 0.000 0.284 55 T C 0.254 174.946 174.700 -0.014 0.000 1.004 55 T CA -0.334 61.758 62.100 -0.012 0.000 1.021 55 T CB 2.075 70.938 68.868 -0.009 0.000 1.013 55 T HN 0.144 nan 8.240 nan 0.000 0.527 56 Q N 0.342 120.139 119.800 -0.006 0.000 2.397 56 Q HA 0.712 5.052 4.340 0.000 0.000 0.275 56 Q C -1.125 174.878 176.000 0.005 0.000 1.090 56 Q CA -1.032 54.768 55.803 -0.005 0.000 0.809 56 Q CB 2.734 31.471 28.738 -0.003 0.000 1.362 56 Q HN 0.576 nan 8.270 nan 0.000 0.431 60 Y N 2.270 122.585 120.300 0.025 0.000 2.331 60 Y HA 0.502 5.052 4.550 0.000 0.000 0.326 60 Y C 0.331 176.285 175.900 0.091 0.000 1.020 60 Y CA -0.634 57.495 58.100 0.049 0.000 1.136 60 Y CB 1.360 39.844 38.460 0.040 0.000 1.157 60 Y HN 0.594 nan 8.280 nan 0.000 0.444 61 R N 2.985 123.322 120.500 -0.270 0.000 3.516 61 R HA -0.226 4.114 4.340 0.000 0.000 0.271 61 R C 1.138 177.522 176.300 0.139 0.000 1.098 61 R CA 0.770 56.847 56.100 -0.039 0.000 0.732 61 R CB -1.629 28.752 30.300 0.135 0.000 1.152 61 R HN 1.009 nan 8.270 nan 0.000 0.455 62 G N 0.225 109.068 108.800 0.072 0.000 2.470 62 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 62 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 62 G C 0.792 175.758 174.900 0.110 0.000 1.121 62 G CA 0.846 46.001 45.100 0.091 0.000 0.766 62 G HN 0.370 nan 8.290 nan 0.000 0.553 63 D N 0.043 120.498 120.400 0.091 0.000 2.440 63 D HA 0.123 4.763 4.640 0.000 0.000 0.216 63 D C 0.362 176.712 176.300 0.084 0.000 1.150 63 D CA -0.008 54.041 54.000 0.080 0.000 0.832 63 D CB 0.679 41.502 40.800 0.039 0.000 0.992 63 D HN 0.408 nan 8.370 nan 0.000 0.502 64 E N 0.939 121.220 120.200 0.135 0.000 2.277 64 E HA 0.336 4.686 4.350 0.000 0.000 0.274 64 E C 0.220 176.884 176.600 0.107 0.000 1.022 64 E CA -0.504 55.928 56.400 0.053 0.000 0.853 64 E CB 1.900 31.589 29.700 -0.017 0.000 1.086 64 E HN -0.137 nan 8.360 nan 0.000 0.397 65 R N 1.559 122.018 120.500 -0.069 0.000 2.410 65 R HA 0.413 4.753 4.340 0.000 0.000 0.288 65 R C -0.800 175.353 176.300 -0.245 0.000 1.051 65 R CA -0.114 55.967 56.100 -0.032 0.000 1.021 65 R CB 0.567 30.819 30.300 -0.080 0.000 1.032 65 R HN 0.326 nan 8.270 nan 0.000 0.481 66 F N 1.750 121.648 119.950 -0.087 0.000 2.588 66 F HA 0.369 4.896 4.527 0.000 0.000 0.310 66 F C -2.072 173.547 175.800 -0.301 0.000 1.082 66 F CA -2.850 55.041 58.000 -0.183 0.000 0.929 66 F CB 1.922 40.799 39.000 -0.205 0.000 1.254 66 F HN 0.311 nan 8.300 nan 0.000 0.455 67 P HA 0.246 nan 4.420 nan 0.000 0.276 67 P C 0.338 177.484 177.300 -0.256 0.000 1.243 67 P CA -0.017 62.989 63.100 -0.156 0.000 0.768 67 P CB 0.608 32.245 31.700 -0.105 0.000 0.856 68 M N 1.124 120.574 119.600 -0.251 0.000 2.254 68 M HA -0.100 4.380 4.480 0.000 0.000 0.265 68 M C 0.978 177.227 176.300 -0.085 0.000 1.066 68 M CA 0.874 56.029 55.300 -0.242 0.000 1.123 68 M CB -0.682 31.866 32.600 -0.086 0.000 1.388 68 M HN 0.411 nan 8.290 nan 0.000 0.425 69 C N -0.948 118.321 119.300 -0.051 0.000 0.168 69 C HA -0.280 4.180 4.460 0.000 0.000 0.017 69 C C 2.203 177.221 174.990 0.046 0.000 0.171 69 C CA 0.705 59.725 59.018 0.005 0.000 0.499 69 C CB -1.805 25.945 27.740 0.016 0.000 3.212 69 C HN 0.562 nan 8.230 nan 0.000 1.118 70 S N 0.937 116.675 115.700 0.064 0.000 2.500 70 S HA -0.124 4.346 4.470 0.000 0.000 0.239 70 S C 1.640 176.307 174.600 0.113 0.000 0.989 70 S CA 1.779 60.030 58.200 0.084 0.000 0.951 70 S CB -0.496 62.750 63.200 0.076 0.000 0.759 70 S HN 0.983 nan 8.310 nan 0.000 0.523 71 T N 0.342 114.980 114.554 0.140 0.000 3.007 71 T HA -0.063 4.287 4.350 0.000 0.000 0.270 71 T C 1.859 176.686 174.700 0.212 0.000 1.107 71 T CA 1.135 63.348 62.100 0.188 0.000 1.118 71 T CB -0.520 68.518 68.868 0.285 0.000 0.889 71 T HN 0.471 nan 8.240 nan 0.000 0.506 72 S N 1.654 117.476 115.700 0.204 0.000 2.474 72 S HA -0.034 4.436 4.470 0.000 0.000 0.235 72 S C 1.872 176.612 174.600 0.233 0.000 0.997 72 S CA 0.402 58.775 58.200 0.289 0.000 0.949 72 S CB -0.499 62.828 63.200 0.213 0.000 0.766 72 S HN 0.604 nan 8.310 nan 0.000 0.517 73 K N 0.847 121.339 120.400 0.153 0.000 2.209 73 K HA 0.023 4.343 4.320 0.000 0.000 0.204 73 K C 1.893 178.548 176.600 0.091 0.000 1.048 73 K CA 1.132 57.481 56.287 0.104 0.000 0.940 73 K CB -0.449 32.095 32.500 0.072 0.000 0.729 73 K HN 0.297 nan 8.250 nan 0.000 0.451 74 V N 1.262 121.247 119.914 0.119 0.000 2.343 74 V HA -0.257 3.863 4.120 0.000 0.000 0.247 74 V C 2.265 178.416 176.094 0.096 0.000 1.051 74 V CA 1.611 63.977 62.300 0.110 0.000 1.036 74 V CB -0.309 31.590 31.823 0.126 0.000 0.654 74 V HN 0.315 nan 8.190 nan 0.000 0.451 75 M N 0.476 120.133 119.600 0.095 0.000 2.175 75 M HA -0.032 4.448 4.480 0.000 0.000 0.264 75 M C 2.027 178.337 176.300 0.016 0.000 1.063 75 M CA 2.029 57.346 55.300 0.029 0.000 1.119 75 M CB -0.598 31.853 32.600 -0.248 0.000 1.377 75 M HN 0.269 nan 8.290 nan 0.000 0.415 76 A N -0.400 122.447 122.820 0.044 0.000 1.873 76 A HA 0.066 4.386 4.320 0.000 0.000 0.215 76 A C 2.343 179.887 177.584 -0.066 0.000 1.186 76 A CA 1.852 53.889 52.037 0.000 0.000 0.616 76 A CB -1.405 17.621 19.000 0.042 0.000 0.823 76 A HN 0.587 nan 8.150 nan 0.000 0.442 77 A N -0.096 122.704 122.820 -0.033 0.000 1.902 77 A HA 0.141 4.461 4.320 0.000 0.000 0.217 77 A C 2.487 180.053 177.584 -0.029 0.000 1.181 77 A CA 2.135 54.152 52.037 -0.034 0.000 0.623 77 A CB -0.990 17.998 19.000 -0.020 0.000 0.818 77 A HN 1.067 nan 8.150 nan 0.000 0.443 78 A N -0.244 122.544 122.820 -0.053 0.000 1.933 78 A HA 0.189 4.509 4.320 0.000 0.000 0.218 78 A C 2.466 179.699 177.584 -0.584 0.000 1.175 78 A CA 1.936 53.901 52.037 -0.121 0.000 0.628 78 A CB -0.900 18.143 19.000 0.073 0.000 0.814 78 A HN 1.036 nan 8.150 nan 0.000 0.444 79 A N -0.606 121.676 122.820 -0.897 0.000 1.933 79 A HA 0.017 4.337 4.320 0.000 0.000 0.218 79 A C 2.196 179.458 177.584 -0.536 0.000 1.175 79 A CA 1.745 53.014 52.037 -1.279 0.000 0.628 79 A CB -0.780 17.791 19.000 -0.716 0.000 0.814 79 A HN 0.369 nan 8.150 nan 0.000 0.444 80 V N -0.029 119.716 119.914 -0.281 0.000 2.453 80 V HA -0.201 3.919 4.120 0.000 0.000 0.247 80 V C 2.514 178.559 176.094 -0.082 0.000 1.048 80 V CA 1.660 63.883 62.300 -0.128 0.000 1.049 80 V CB -0.670 31.116 31.823 -0.062 0.000 0.672 80 V HN 0.559 nan 8.190 nan 0.000 0.457 81 L N 0.057 121.241 121.223 -0.065 0.000 2.083 81 L HA -0.206 4.134 4.340 0.000 0.000 0.209 81 L C 2.619 179.462 176.870 -0.044 0.000 1.083 81 L CA 1.682 56.519 54.840 -0.005 0.000 0.752 81 L CB -0.531 41.553 42.059 0.041 0.000 0.899 81 L HN 0.308 nan 8.230 nan 0.000 0.433 82 K N 0.449 120.774 120.400 -0.125 0.000 2.057 82 K HA -0.201 4.119 4.320 0.000 0.000 0.207 82 K C 2.033 178.620 176.600 -0.022 0.000 1.049 82 K CA 1.587 57.846 56.287 -0.047 0.000 0.931 82 K CB -0.194 32.280 32.500 -0.044 0.000 0.714 82 K HN 0.303 nan 8.250 nan 0.000 0.440 83 Q N -0.064 119.702 119.800 -0.057 0.000 2.124 83 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 83 Q C 1.953 177.950 176.000 -0.005 0.000 0.977 83 Q CA 1.762 57.552 55.803 -0.021 0.000 0.850 83 Q CB -0.206 28.513 28.738 -0.031 0.000 0.901 83 Q HN 0.556 nan 8.270 nan 0.000 0.429 84 S N 0.375 116.071 115.700 -0.006 0.000 2.507 84 S HA -0.140 4.331 4.470 0.000 0.000 0.235 84 S C 1.436 176.040 174.600 0.007 0.000 0.988 84 S CA 0.830 59.033 58.200 0.006 0.000 0.944 84 S CB -0.092 63.117 63.200 0.015 0.000 0.762 84 S HN 0.325 nan 8.310 nan 0.000 0.526 85 E N 1.118 121.323 120.200 0.010 0.000 2.204 85 E HA -0.080 4.270 4.350 0.000 0.000 0.194 85 E C 1.552 178.161 176.600 0.014 0.000 0.989 85 E CA 1.511 57.920 56.400 0.015 0.000 0.824 85 E CB -0.150 29.566 29.700 0.026 0.000 0.756 85 E HN 0.917 nan 8.360 nan 0.000 0.477 86 T N -2.593 111.969 114.554 0.015 0.000 3.085 86 T HA 0.183 4.533 4.350 0.000 0.000 0.264 86 T C 0.479 175.185 174.700 0.010 0.000 1.019 86 T CA -0.338 61.770 62.100 0.014 0.000 0.910 86 T CB 0.409 69.287 68.868 0.017 0.000 1.059 86 T HN -0.113 nan 8.240 nan 0.000 0.542 87 Q N 0.912 120.718 119.800 0.009 0.000 3.021 87 Q HA 0.350 4.690 4.340 0.000 0.000 0.234 87 Q C 0.561 176.566 176.000 0.007 0.000 0.930 87 Q CA -0.341 55.467 55.803 0.008 0.000 0.714 87 Q CB 1.775 30.517 28.738 0.007 0.000 1.325 87 Q HN 0.232 nan 8.270 nan 0.000 0.473 88 K N 0.851 121.255 120.400 0.006 0.000 2.218 88 K HA -0.174 4.146 4.320 0.000 0.000 0.205 88 K C 1.165 177.769 176.600 0.006 0.000 1.046 88 K CA 1.524 57.813 56.287 0.004 0.000 0.933 88 K CB 0.487 32.988 32.500 0.002 0.000 0.728 88 K HN 0.355 nan 8.250 nan 0.000 0.454 89 Q N 0.079 119.883 119.800 0.007 0.000 2.319 89 Q HA 0.018 4.358 4.340 0.000 0.000 0.202 89 Q C 1.541 177.548 176.000 0.011 0.000 0.896 89 Q CA 0.023 55.831 55.803 0.008 0.000 0.942 89 Q CB 0.388 29.129 28.738 0.006 0.000 1.083 89 Q HN 0.243 nan 8.270 nan 0.000 0.510 90 L N 0.609 121.839 121.223 0.012 0.000 2.013 90 L HA -0.175 4.165 4.340 0.000 0.000 0.212 90 L C 1.791 178.673 176.870 0.020 0.000 1.073 90 L CA 1.782 56.629 54.840 0.013 0.000 0.753 90 L CB -0.572 41.494 42.059 0.011 0.000 0.890 90 L HN 0.207 nan 8.230 nan 0.000 0.432 91 L N -0.240 121.003 121.223 0.034 0.000 2.450 91 L HA -0.141 4.199 4.340 0.000 0.000 0.224 91 L C 1.410 178.305 176.870 0.042 0.000 1.149 91 L CA 0.523 55.397 54.840 0.056 0.000 0.816 91 L CB -0.627 41.487 42.059 0.093 0.000 0.932 91 L HN 0.408 nan 8.230 nan 0.000 0.449 92 N N -0.586 118.129 118.700 0.025 0.000 2.280 92 N HA -0.020 4.720 4.740 0.000 0.000 0.192 92 N C 0.531 176.044 175.510 0.005 0.000 1.109 92 N CA 0.125 53.184 53.050 0.015 0.000 0.855 92 N CB 0.234 38.729 38.487 0.013 0.000 0.974 92 N HN 0.377 nan 8.380 nan 0.000 0.482 93 Q N 2.726 122.528 119.800 0.004 0.000 2.271 93 Q HA 0.094 4.434 4.340 0.000 0.000 0.273 93 Q C -2.305 173.689 176.000 -0.011 0.000 1.051 93 Q CA -1.330 54.472 55.803 -0.002 0.000 0.901 93 Q CB 0.884 29.621 28.738 -0.001 0.000 1.174 93 Q HN 0.097 nan 8.270 nan 0.000 0.385 94 P HA 0.090 nan 4.420 nan 0.000 0.277 94 P C -1.130 176.157 177.300 -0.021 0.000 1.240 94 P CA -0.226 62.861 63.100 -0.022 0.000 0.798 94 P CB 1.182 32.872 31.700 -0.017 0.000 0.979 95 V N 2.437 122.333 119.914 -0.030 0.000 2.577 95 V HA 0.209 4.329 4.120 0.000 0.000 0.303 95 V C 0.306 176.386 176.094 -0.023 0.000 1.042 95 V CA -0.705 61.580 62.300 -0.025 0.000 0.872 95 V CB 1.651 33.456 31.823 -0.030 0.000 0.998 95 V HN 0.508 nan 8.190 nan 0.000 0.423 96 E N 4.491 124.683 120.200 -0.013 0.000 2.376 96 E HA 0.270 4.620 4.350 0.000 0.000 0.266 96 E C -0.847 175.750 176.600 -0.004 0.000 1.009 96 E CA -0.162 56.235 56.400 -0.006 0.000 0.902 96 E CB 0.861 30.560 29.700 -0.002 0.000 0.972 96 E HN 0.349 nan 8.360 nan 0.000 0.439 97 I N 4.074 124.647 120.570 0.004 0.000 2.355 97 I HA 0.253 4.423 4.170 0.000 0.000 0.288 97 I C 0.051 176.174 176.117 0.010 0.000 0.999 97 I CA -0.792 60.514 61.300 0.009 0.000 1.163 97 I CB 0.813 38.829 38.000 0.027 0.000 1.316 97 I HN 0.264 nan 8.210 nan 0.000 0.454 98 K N 7.232 127.635 120.400 0.005 0.000 2.166 98 K HA 0.487 4.807 4.320 0.000 0.000 0.245 98 K C -1.754 174.846 176.600 0.000 0.000 0.967 98 K CA -2.093 54.196 56.287 0.003 0.000 0.863 98 K CB 1.289 33.790 32.500 0.002 0.000 1.107 98 K HN 0.052 nan 8.250 nan 0.000 0.436 99 P HA -0.185 nan 4.420 nan 0.000 0.216 99 P C 0.839 178.138 177.300 -0.002 0.000 1.153 99 P CA 1.613 64.711 63.100 -0.004 0.000 0.858 99 P CB 0.219 31.916 31.700 -0.005 0.000 0.789 100 A N -0.531 122.288 122.820 -0.000 0.000 2.121 100 A HA -0.174 4.146 4.320 0.000 0.000 0.218 100 A C 1.775 179.361 177.584 0.002 0.000 1.154 100 A CA 1.591 53.629 52.037 0.001 0.000 0.679 100 A CB -1.090 17.912 19.000 0.002 0.000 0.795 100 A HN 0.111 nan 8.150 nan 0.000 0.458 101 D N -0.089 120.312 120.400 0.001 0.000 2.277 101 D HA 0.036 4.676 4.640 0.000 0.000 0.208 101 D C 0.598 176.899 176.300 0.002 0.000 0.962 101 D CA 0.276 54.277 54.000 0.002 0.000 0.865 101 D CB -0.191 40.609 40.800 0.001 0.000 0.939 101 D HN 0.406 nan 8.370 nan 0.000 0.510 102 L N 1.696 122.918 121.223 -0.002 0.000 2.499 102 L HA 0.048 4.388 4.340 0.000 0.000 0.273 102 L C 1.120 177.993 176.870 0.006 0.000 1.195 102 L CA -0.354 54.484 54.840 -0.004 0.000 0.882 102 L CB 0.657 42.709 42.059 -0.011 0.000 1.133 102 L HN -0.146 nan 8.230 nan 0.000 0.483 103 V N 0.625 120.547 119.914 0.012 0.000 6.154 103 V HA 0.326 4.446 4.120 0.000 0.000 0.274 103 V C 1.179 177.298 176.094 0.042 0.000 1.592 103 V CA 0.030 62.346 62.300 0.027 0.000 0.638 103 V CB 0.434 32.278 31.823 0.035 0.000 1.458 103 V HN 0.823 nan 8.190 nan 0.000 0.391 104 N N -0.592 118.149 118.700 0.069 0.000 2.376 104 N HA -0.027 4.713 4.740 0.000 0.000 0.177 104 N C 0.087 175.703 175.510 0.176 0.000 1.024 104 N CA 1.099 54.207 53.050 0.098 0.000 0.893 104 N CB 0.100 38.642 38.487 0.092 0.000 0.980 104 N HN 0.847 nan 8.380 nan 0.000 0.439 105 Y N 0.735 121.046 120.300 0.018 0.000 2.301 105 Y HA 0.367 4.917 4.550 -0.000 0.000 0.325 105 Y C -1.450 174.464 175.900 0.022 0.000 1.103 105 Y CA -1.001 57.113 58.100 0.022 0.000 1.182 105 Y CB 0.872 39.350 38.460 0.030 0.000 1.139 105 Y HN -0.005 nan 8.280 nan 0.000 0.443 106 N N 8.009 126.478 118.700 -0.386 0.000 2.687 106 N HA 0.124 4.864 4.740 0.000 0.000 0.275 106 N C -2.637 172.659 175.510 -0.356 0.000 1.789 106 N CA -1.137 51.732 53.050 -0.302 0.000 0.806 106 N CB 1.209 39.619 38.487 -0.129 0.000 1.256 106 N HN 0.493 nan 8.380 nan 0.000 0.500 107 P HA -0.110 nan 4.420 nan 0.000 0.217 107 P C 1.202 178.343 177.300 -0.266 0.000 1.148 107 P CA 0.938 63.809 63.100 -0.383 0.000 0.828 107 P CB 0.600 32.064 31.700 -0.392 0.000 0.783 108 I N -0.330 120.094 120.570 -0.243 0.000 2.729 108 I HA 0.052 4.222 4.170 0.000 0.000 0.256 108 I C 2.654 178.761 176.117 -0.017 0.000 1.115 108 I CA 0.895 62.095 61.300 -0.166 0.000 1.446 108 I CB -2.015 35.872 38.000 -0.188 0.000 1.176 108 I HN -0.107 nan 8.210 nan 0.000 0.446 109 A N 1.748 124.552 122.820 -0.027 0.000 1.978 109 A HA -0.220 4.100 4.320 0.000 0.000 0.220 109 A C 2.150 179.737 177.584 0.004 0.000 1.170 109 A CA 1.830 53.889 52.037 0.036 0.000 0.636 109 A CB -0.848 18.145 19.000 -0.012 0.000 0.810 109 A HN 0.668 nan 8.150 nan 0.000 0.448 110 E N 0.308 120.467 120.200 -0.069 0.000 2.204 110 E HA -0.220 4.130 4.350 0.000 0.000 0.195 110 E C 1.537 178.066 176.600 -0.119 0.000 0.990 110 E CA 1.392 57.743 56.400 -0.081 0.000 0.821 110 E CB -0.314 29.330 29.700 -0.094 0.000 0.750 110 E HN 0.615 nan 8.360 nan 0.000 0.477 111 K N -0.117 120.162 120.400 -0.202 0.000 2.432 111 K HA -0.011 4.309 4.320 0.000 0.000 0.196 111 K C 0.943 177.232 176.600 -0.518 0.000 1.038 111 K CA 0.683 56.752 56.287 -0.364 0.000 0.986 111 K CB 0.102 32.315 32.500 -0.478 0.000 0.782 111 K HN 0.368 nan 8.250 nan 0.000 0.485 112 H N -0.250 118.785 119.070 -0.059 0.000 2.592 112 H HA 0.146 4.702 4.556 0.000 0.000 0.279 112 H C -0.051 175.255 175.328 -0.038 0.000 1.089 112 H CA -0.277 55.744 56.048 -0.046 0.000 1.150 112 H CB 0.315 30.047 29.762 -0.049 0.000 1.575 112 H HN -0.153 nan 8.280 nan 0.000 0.547 113 V N 2.763 122.688 119.914 0.018 0.000 2.788 113 V HA -0.127 3.993 4.120 0.000 0.000 0.307 113 V C 1.002 177.102 176.094 0.009 0.000 1.069 113 V CA 0.360 62.666 62.300 0.010 0.000 1.173 113 V CB 0.274 32.090 31.823 -0.013 0.000 0.925 113 V HN 0.655 nan 8.190 nan 0.000 0.492 114 N N 2.147 120.854 118.700 0.012 0.000 2.800 114 N HA -0.154 4.586 4.740 0.000 0.000 0.250 114 N C 0.224 175.745 175.510 0.017 0.000 1.078 114 N CA 1.296 54.352 53.050 0.009 0.000 0.804 114 N CB -1.045 37.442 38.487 0.001 0.000 1.135 114 N HN 0.968 nan 8.380 nan 0.000 0.565 115 G N -1.288 107.532 108.800 0.034 0.000 3.247 115 G HA2 0.767 4.727 3.960 0.000 0.000 0.226 115 G HA3 0.767 4.727 3.960 0.000 0.000 0.226 115 G C -0.456 174.466 174.900 0.037 0.000 1.220 115 G CA 0.457 45.585 45.100 0.046 0.000 0.875 115 G HN 0.344 nan 8.290 nan 0.000 0.606 116 T N -2.773 111.797 114.554 0.027 0.000 2.883 116 T HA 0.765 5.115 4.350 0.000 0.000 0.296 116 T C -0.649 173.990 174.700 -0.102 0.000 1.117 116 T CA -0.702 61.385 62.100 -0.022 0.000 1.006 116 T CB 2.011 70.866 68.868 -0.022 0.000 1.191 116 T HN 0.456 nan 8.240 nan 0.000 0.508 117 M N 1.941 121.462 119.600 -0.132 0.000 2.446 117 M HA 0.445 4.925 4.480 0.000 0.000 0.294 117 M C -0.011 176.218 176.300 -0.118 0.000 1.158 117 M CA -0.810 54.361 55.300 -0.214 0.000 0.899 117 M CB 2.933 35.377 32.600 -0.259 0.000 1.687 117 M HN 1.033 nan 8.290 nan 0.000 0.455 118 T N -0.989 113.504 114.554 -0.102 0.000 2.849 118 T HA 0.427 4.777 4.350 0.000 0.000 0.284 118 T C 1.061 175.733 174.700 -0.046 0.000 1.004 118 T CA -0.802 61.267 62.100 -0.051 0.000 1.021 118 T CB 0.844 69.698 68.868 -0.023 0.000 1.013 118 T HN 0.659 nan 8.240 nan 0.000 0.527 119 L N 0.880 122.091 121.223 -0.020 0.000 2.131 119 L HA -0.034 4.306 4.340 0.000 0.000 0.210 119 L C 3.068 179.935 176.870 -0.005 0.000 1.092 119 L CA 1.451 56.280 54.840 -0.019 0.000 0.759 119 L CB -0.877 41.181 42.059 -0.000 0.000 0.903 119 L HN 0.962 nan 8.230 nan 0.000 0.435 120 A N -0.208 122.645 122.820 0.055 0.000 1.898 120 A HA -0.191 4.129 4.320 0.000 0.000 0.216 120 A C 2.161 179.759 177.584 0.024 0.000 1.181 120 A CA 1.386 53.518 52.037 0.158 0.000 0.620 120 A CB -0.309 18.829 19.000 0.231 0.000 0.819 120 A HN 0.423 nan 8.150 nan 0.000 0.442 121 E N -0.159 120.027 120.200 -0.022 0.000 2.072 121 E HA -0.131 4.219 4.350 0.000 0.000 0.191 121 E C 1.912 178.427 176.600 -0.142 0.000 0.985 121 E CA 1.111 57.463 56.400 -0.080 0.000 0.801 121 E CB -0.277 29.348 29.700 -0.124 0.000 0.750 121 E HN 0.617 nan 8.360 nan 0.000 0.452 122 L N 0.658 121.798 121.223 -0.139 0.000 2.093 122 L HA -0.166 4.174 4.340 0.000 0.000 0.208 122 L C 2.505 179.248 176.870 -0.211 0.000 1.085 122 L CA 0.803 55.557 54.840 -0.142 0.000 0.755 122 L CB -0.229 41.768 42.059 -0.104 0.000 0.904 122 L HN 0.039 nan 8.230 nan 0.000 0.435 123 S N -0.073 115.437 115.700 -0.316 0.000 2.368 123 S HA -0.141 4.329 4.470 0.000 0.000 0.224 123 S C 2.211 176.321 174.600 -0.815 0.000 1.029 123 S CA 1.184 59.043 58.200 -0.568 0.000 0.988 123 S CB -0.295 62.422 63.200 -0.804 0.000 0.838 123 S HN 0.493 nan 8.310 nan 0.000 0.462 124 A N 1.566 123.875 122.820 -0.852 0.000 1.898 124 A HA 0.174 4.494 4.320 0.000 0.000 0.216 124 A C 2.343 179.796 177.584 -0.219 0.000 1.181 124 A CA 1.604 53.212 52.037 -0.714 0.000 0.620 124 A CB -1.041 17.768 19.000 -0.318 0.000 0.819 124 A HN 0.499 nan 8.150 nan 0.000 0.442 125 A N -0.048 122.699 122.820 -0.122 0.000 1.902 125 A HA 0.162 4.482 4.320 0.000 0.000 0.217 125 A C 2.511 180.124 177.584 0.049 0.000 1.181 125 A CA 2.104 54.160 52.037 0.032 0.000 0.623 125 A CB -1.025 17.942 19.000 -0.056 0.000 0.818 125 A HN 1.015 nan 8.150 nan 0.000 0.443 126 A N -0.341 122.444 122.820 -0.060 0.000 1.877 126 A HA -0.024 4.296 4.320 0.000 0.000 0.216 126 A C 2.199 179.774 177.584 -0.015 0.000 1.186 126 A CA 1.561 53.582 52.037 -0.027 0.000 0.620 126 A CB -0.579 18.381 19.000 -0.067 0.000 0.822 126 A HN 0.464 nan 8.150 nan 0.000 0.443 127 L N -1.177 119.987 121.223 -0.099 0.000 2.095 127 L HA -0.159 4.181 4.340 0.000 0.000 0.204 127 L C 2.764 179.614 176.870 -0.034 0.000 1.080 127 L CA 1.304 56.110 54.840 -0.057 0.000 0.759 127 L CB -0.475 41.527 42.059 -0.094 0.000 0.914 127 L HN 0.467 nan 8.230 nan 0.000 0.439 128 Q N -1.537 118.224 119.800 -0.065 0.000 2.354 128 Q HA -0.047 4.293 4.340 0.000 0.000 0.203 128 Q C 0.945 176.688 176.000 -0.428 0.000 0.933 128 Q CA 0.952 56.635 55.803 -0.201 0.000 0.901 128 Q CB 0.375 28.980 28.738 -0.222 0.000 1.007 128 Q HN 0.523 nan 8.270 nan 0.000 0.495 129 Y N -1.493 118.829 120.300 0.036 0.000 2.471 129 Y HA 0.247 4.797 4.550 -0.000 0.000 0.249 129 Y C 0.713 176.717 175.900 0.172 0.000 1.116 129 Y CA -0.256 57.900 58.100 0.092 0.000 1.240 129 Y CB 1.209 39.699 38.460 0.050 0.000 1.251 129 Y HN -0.186 nan 8.280 nan 0.000 0.527 130 S N 1.554 117.387 115.700 0.222 0.000 3.698 130 S HA -0.209 4.261 4.470 0.000 0.000 0.338 130 S C -0.204 174.562 174.600 0.277 0.000 1.089 130 S CA 0.592 58.919 58.200 0.211 0.000 0.991 130 S CB -1.267 62.046 63.200 0.188 0.000 0.909 130 S HN 0.576 nan 8.310 nan 0.000 0.485 131 D N 0.786 121.294 120.400 0.181 0.000 2.401 131 D HA 0.113 4.753 4.640 0.000 0.000 0.254 131 D C 1.217 177.560 176.300 0.073 0.000 1.192 131 D CA -0.097 53.944 54.000 0.069 0.000 0.885 131 D CB 0.399 41.190 40.800 -0.015 0.000 1.147 131 D HN 0.363 nan 8.370 nan 0.000 0.478 132 N N 2.167 120.919 118.700 0.088 0.000 2.300 132 N HA -0.086 4.654 4.740 0.000 0.000 0.179 132 N C 1.496 177.028 175.510 0.036 0.000 1.016 132 N CA 0.691 53.788 53.050 0.078 0.000 0.876 132 N CB 0.011 38.563 38.487 0.109 0.000 0.979 132 N HN 0.425 nan 8.380 nan 0.000 0.432 133 T N 0.928 115.488 114.554 0.010 0.000 2.777 133 T HA -0.009 4.341 4.350 0.000 0.000 0.266 133 T C 1.983 176.679 174.700 -0.008 0.000 1.040 133 T CA 1.204 63.303 62.100 -0.001 0.000 1.141 133 T CB -0.211 68.648 68.868 -0.014 0.000 0.868 133 T HN 0.290 nan 8.240 nan 0.000 0.444 134 A N 1.663 124.473 122.820 -0.017 0.000 1.877 134 A HA -0.119 4.201 4.320 0.000 0.000 0.216 134 A C 2.259 179.829 177.584 -0.023 0.000 1.186 134 A CA 2.056 54.073 52.037 -0.032 0.000 0.620 134 A CB -0.730 18.242 19.000 -0.047 0.000 0.822 134 A HN 0.444 nan 8.150 nan 0.000 0.443 135 M N 0.574 120.173 119.600 -0.001 0.000 2.108 135 M HA -0.157 4.323 4.480 0.000 0.000 0.261 135 M C 1.375 177.682 176.300 0.013 0.000 1.066 135 M CA 2.114 57.420 55.300 0.010 0.000 1.107 135 M CB -0.841 31.782 32.600 0.037 0.000 1.356 135 M HN 0.379 nan 8.290 nan 0.000 0.406 136 N N 0.247 118.956 118.700 0.015 0.000 2.205 136 N HA -0.137 4.603 4.740 0.000 0.000 0.186 136 N C 1.491 177.004 175.510 0.006 0.000 1.015 136 N CA 1.076 54.135 53.050 0.015 0.000 0.862 136 N CB -0.296 38.200 38.487 0.016 0.000 0.986 136 N HN 0.376 nan 8.380 nan 0.000 0.429 137 K N 0.766 121.163 120.400 -0.005 0.000 2.103 137 K HA 0.068 4.388 4.320 0.000 0.000 0.204 137 K C 2.120 178.712 176.600 -0.014 0.000 1.052 137 K CA 0.358 56.638 56.287 -0.012 0.000 0.945 137 K CB -0.474 32.012 32.500 -0.024 0.000 0.722 137 K HN 0.262 nan 8.250 nan 0.000 0.443 138 L N 0.493 121.705 121.223 -0.019 0.000 2.046 138 L HA -0.128 4.212 4.340 0.000 0.000 0.208 138 L C 2.433 179.300 176.870 -0.005 0.000 1.077 138 L CA 1.075 55.901 54.840 -0.023 0.000 0.747 138 L CB -0.505 41.535 42.059 -0.032 0.000 0.896 138 L HN 0.054 nan 8.230 nan 0.000 0.432 139 I N 0.109 120.686 120.570 0.012 0.000 2.226 139 I HA -0.284 3.886 4.170 0.000 0.000 0.245 139 I C 2.828 178.958 176.117 0.022 0.000 1.100 139 I CA 1.211 62.528 61.300 0.028 0.000 1.374 139 I CB -0.465 37.559 38.000 0.040 0.000 1.057 139 I HN 0.202 nan 8.210 nan 0.000 0.413 140 A N 0.272 123.101 122.820 0.013 0.000 1.933 140 A HA -0.285 4.035 4.320 0.000 0.000 0.218 140 A C 2.238 179.827 177.584 0.008 0.000 1.175 140 A CA 1.924 53.967 52.037 0.011 0.000 0.628 140 A CB -0.617 18.387 19.000 0.007 0.000 0.814 140 A HN 0.448 nan 8.150 nan 0.000 0.444 141 Q N 0.057 119.857 119.800 0.000 0.000 2.226 141 Q HA -0.018 4.323 4.340 0.000 0.000 0.204 141 Q C 1.357 177.356 176.000 -0.001 0.000 0.975 141 Q CA 1.509 57.309 55.803 -0.004 0.000 0.866 141 Q CB -0.537 28.193 28.738 -0.013 0.000 0.915 141 Q HN 0.639 nan 8.270 nan 0.000 0.440 142 L N -1.307 119.918 121.223 0.004 0.000 2.592 142 L HA 0.351 4.691 4.340 0.000 0.000 0.227 142 L C 1.083 177.970 176.870 0.028 0.000 1.127 142 L CA 0.290 55.138 54.840 0.012 0.000 0.884 142 L CB -0.019 42.049 42.059 0.015 0.000 1.065 142 L HN 0.421 nan 8.230 nan 0.000 0.457 143 G N -0.083 108.731 108.800 0.024 0.000 2.136 143 G HA2 -0.027 3.933 3.960 0.000 0.000 0.242 143 G HA3 -0.027 3.933 3.960 0.000 0.000 0.242 143 G C 0.515 175.435 174.900 0.033 0.000 0.989 143 G CA -0.005 45.111 45.100 0.027 0.000 0.682 143 G HN 0.871 nan 8.290 nan 0.000 0.522 144 G N -2.032 106.790 108.800 0.036 0.000 2.423 144 G HA2 0.335 4.295 3.960 0.000 0.000 0.684 144 G HA3 0.335 4.295 3.960 0.000 0.000 0.684 144 G C -1.213 173.722 174.900 0.059 0.000 1.309 144 G CA 0.125 45.250 45.100 0.041 0.000 0.950 144 G HN 0.384 nan 8.290 nan 0.000 0.587 145 P HA -0.065 nan 4.420 nan 0.000 0.216 145 P C 2.081 179.447 177.300 0.110 0.000 1.150 145 P CA 2.371 65.521 63.100 0.083 0.000 0.843 145 P CB -0.058 31.676 31.700 0.057 0.000 0.787 146 G N -0.687 108.164 108.800 0.085 0.000 2.470 146 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 146 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 146 G C 1.709 176.675 174.900 0.110 0.000 1.121 146 G CA 0.847 46.003 45.100 0.093 0.000 0.766 146 G HN 0.378 nan 8.290 nan 0.000 0.553 147 G N 0.280 109.140 108.800 0.100 0.000 2.421 147 G HA2 -0.056 3.904 3.960 0.000 0.000 0.217 147 G HA3 -0.056 3.904 3.960 0.000 0.000 0.217 147 G C 1.680 176.666 174.900 0.144 0.000 1.143 147 G CA 1.079 46.241 45.100 0.103 0.000 0.784 147 G HN 0.324 nan 8.290 nan 0.000 0.541 148 V N 0.939 120.955 119.914 0.170 0.000 2.379 148 V HA -0.134 3.986 4.120 0.000 0.000 0.245 148 V C 3.084 179.340 176.094 0.271 0.000 1.044 148 V CA 2.210 64.641 62.300 0.219 0.000 1.036 148 V CB -0.963 31.022 31.823 0.271 0.000 0.664 148 V HN 0.337 nan 8.190 nan 0.000 0.453 149 T N 0.808 115.562 114.554 0.333 0.000 2.746 149 T HA -0.174 4.176 4.350 0.000 0.000 0.267 149 T C 2.113 176.923 174.700 0.184 0.000 1.039 149 T CA 1.683 63.991 62.100 0.347 0.000 1.142 149 T CB -0.470 68.553 68.868 0.260 0.000 0.866 149 T HN 0.560 nan 8.240 nan 0.000 0.444 150 A N 1.235 124.146 122.820 0.152 0.000 1.908 150 A HA -0.077 4.243 4.320 0.000 0.000 0.218 150 A C 2.019 179.664 177.584 0.101 0.000 1.181 150 A CA 1.569 53.672 52.037 0.109 0.000 0.627 150 A CB -0.986 18.077 19.000 0.105 0.000 0.818 150 A HN 0.505 nan 8.150 nan 0.000 0.445 151 F N 1.093 121.043 119.950 -0.000 0.000 2.134 151 F HA -0.027 4.500 4.527 0.000 0.000 0.299 151 F C 2.455 178.216 175.800 -0.066 0.000 1.097 151 F CA 1.032 59.013 58.000 -0.031 0.000 1.264 151 F CB -0.604 38.368 39.000 -0.046 0.000 1.001 151 F HN 0.247 nan 8.300 nan 0.000 0.479 152 A N 1.220 123.877 122.820 -0.271 0.000 1.883 152 A HA -0.199 4.121 4.320 0.000 0.000 0.217 152 A C 2.351 179.778 177.584 -0.262 0.000 1.186 152 A CA 1.675 53.475 52.037 -0.396 0.000 0.624 152 A CB -0.668 18.148 19.000 -0.307 0.000 0.822 152 A HN 0.367 nan 8.150 nan 0.000 0.444 153 R N -0.433 119.999 120.500 -0.115 0.000 2.096 153 R HA -0.067 4.273 4.340 0.000 0.000 0.235 153 R C 2.377 178.609 176.300 -0.114 0.000 1.127 153 R CA 1.353 57.411 56.100 -0.070 0.000 0.968 153 R CB -1.163 29.133 30.300 -0.006 0.000 0.861 153 R HN 0.542 nan 8.270 nan 0.000 0.440 154 A N 1.865 124.592 122.820 -0.154 0.000 1.972 154 A HA -0.106 4.214 4.320 0.000 0.000 0.219 154 A C 2.030 179.495 177.584 -0.198 0.000 1.169 154 A CA 1.331 53.285 52.037 -0.138 0.000 0.635 154 A CB -0.533 18.415 19.000 -0.087 0.000 0.810 154 A HN 0.461 nan 8.150 nan 0.000 0.446 155 I N -4.920 115.440 120.570 -0.350 0.000 3.861 155 I HA 0.509 4.679 4.170 0.000 0.000 0.329 155 I C 1.044 177.056 176.117 -0.176 0.000 1.321 155 I CA 0.541 61.666 61.300 -0.291 0.000 1.126 155 I CB -0.191 37.540 38.000 -0.449 0.000 1.018 155 I HN 0.314 nan 8.210 nan 0.000 0.407 156 G N 1.345 110.065 108.800 -0.134 0.000 2.157 156 G HA2 -0.266 3.694 3.960 0.000 0.000 0.239 156 G HA3 -0.266 3.694 3.960 0.000 0.000 0.239 156 G C -0.158 174.708 174.900 -0.056 0.000 0.982 156 G CA 0.221 45.276 45.100 -0.076 0.000 0.650 156 G HN 0.569 nan 8.290 nan 0.000 0.527 157 D N 0.824 121.178 120.400 -0.076 0.000 2.380 157 D HA 0.408 5.048 4.640 0.000 0.000 0.230 157 D C 1.015 177.328 176.300 0.021 0.000 1.154 157 D CA -0.371 53.616 54.000 -0.021 0.000 0.859 157 D CB 0.647 41.423 40.800 -0.039 0.000 1.045 157 D HN 0.212 nan 8.370 nan 0.000 0.495 158 E N 2.029 122.250 120.200 0.036 0.000 2.479 158 E HA 0.038 4.388 4.350 0.000 0.000 0.193 158 E C 0.864 177.506 176.600 0.071 0.000 1.049 158 E CA 0.247 56.674 56.400 0.046 0.000 0.870 158 E CB 0.750 30.466 29.700 0.027 0.000 0.944 158 E HN 0.455 nan 8.360 nan 0.000 0.492 159 T N 0.160 114.775 114.554 0.103 0.000 3.046 159 T HA 0.062 4.412 4.350 0.000 0.000 0.242 159 T C 0.534 175.321 174.700 0.145 0.000 1.018 159 T CA -0.379 61.786 62.100 0.109 0.000 1.131 159 T CB -0.071 68.862 68.868 0.109 0.000 0.904 159 T HN 0.111 nan 8.240 nan 0.000 0.459 160 F N 5.105 125.079 119.950 0.040 0.000 2.629 160 F HA 0.224 4.751 4.527 -0.000 0.000 0.377 160 F C 0.550 176.374 175.800 0.039 0.000 1.101 160 F CA -0.498 57.532 58.000 0.050 0.000 1.301 160 F CB 0.374 39.408 39.000 0.057 0.000 1.062 160 F HN 0.063 nan 8.300 nan 0.000 0.583 161 R N 6.155 126.321 120.500 -0.557 0.000 2.522 161 R HA 0.630 4.970 4.340 0.000 0.000 0.283 161 R C -2.468 173.503 176.300 -0.548 0.000 1.074 161 R CA -1.151 54.754 56.100 -0.324 0.000 0.925 161 R CB 1.201 31.424 30.300 -0.128 0.000 1.205 161 R HN 0.667 nan 8.270 nan 0.000 0.436 162 L N 2.790 123.864 121.223 -0.248 0.000 2.313 162 L HA 0.429 4.769 4.340 0.000 0.000 0.283 162 L C -0.273 176.580 176.870 -0.027 0.000 1.013 162 L CA 0.111 54.871 54.840 -0.133 0.000 0.816 162 L CB 1.698 43.820 42.059 0.105 0.000 1.236 162 L HN 0.822 nan 8.230 nan 0.000 0.419 163 D N 3.492 123.865 120.400 -0.045 0.000 2.454 163 D HA 0.183 4.823 4.640 0.000 0.000 0.219 163 D C 0.275 176.572 176.300 -0.004 0.000 1.081 163 D CA 0.235 54.223 54.000 -0.020 0.000 0.867 163 D CB 1.089 41.866 40.800 -0.039 0.000 1.054 163 D HN 0.443 nan 8.370 nan 0.000 0.500 164 R N 0.229 120.726 120.500 -0.004 0.000 2.869 164 R HA 0.403 4.743 4.340 0.000 0.000 0.263 164 R C -0.079 176.232 176.300 0.018 0.000 1.066 164 R CA -0.557 55.547 56.100 0.006 0.000 0.960 164 R CB 1.804 32.103 30.300 -0.001 0.000 1.221 164 R HN -0.071 nan 8.270 nan 0.000 0.474 165 T N -1.679 112.888 114.554 0.021 0.000 2.884 165 T HA 0.331 4.681 4.350 0.000 0.000 0.277 165 T C 0.018 174.734 174.700 0.028 0.000 0.976 165 T CA -0.996 61.121 62.100 0.028 0.000 0.956 165 T CB 0.795 69.678 68.868 0.025 0.000 1.113 165 T HN 0.222 nan 8.240 nan 0.000 0.554 166 E N 2.152 122.372 120.200 0.034 0.000 2.354 166 E HA 0.214 4.564 4.350 0.000 0.000 0.269 166 E C -1.588 175.032 176.600 0.034 0.000 1.036 166 E CA -2.166 54.257 56.400 0.039 0.000 0.876 166 E CB 1.104 30.833 29.700 0.048 0.000 1.009 166 E HN 0.517 nan 8.360 nan 0.000 0.416 167 P HA 0.008 nan 4.420 nan 0.000 0.267 167 P C 0.921 178.239 177.300 0.029 0.000 1.289 167 P CA 0.438 63.561 63.100 0.038 0.000 0.866 167 P CB 0.245 31.971 31.700 0.043 0.000 1.309 168 T N -1.101 113.467 114.554 0.023 0.000 3.007 168 T HA -0.113 4.237 4.350 0.000 0.000 0.270 168 T C 1.724 176.430 174.700 0.011 0.000 1.107 168 T CA 0.756 62.866 62.100 0.017 0.000 1.118 168 T CB -1.258 67.618 68.868 0.013 0.000 0.889 168 T HN 0.084 nan 8.240 nan 0.000 0.506 169 L N -0.231 120.998 121.223 0.010 0.000 2.549 169 L HA 0.273 4.613 4.340 0.000 0.000 0.229 169 L C 1.306 178.172 176.870 -0.007 0.000 1.158 169 L CA 1.162 55.999 54.840 -0.004 0.000 0.842 169 L CB -0.913 41.147 42.059 0.001 0.000 0.952 169 L HN 0.106 nan 8.230 nan 0.000 0.452 170 N N -0.097 118.609 118.700 0.010 0.000 2.235 170 N HA 0.015 4.755 4.740 0.000 0.000 0.209 170 N C 1.302 176.830 175.510 0.031 0.000 1.122 170 N CA 0.869 53.928 53.050 0.015 0.000 0.845 170 N CB 0.147 38.649 38.487 0.025 0.000 1.004 170 N HN 0.625 nan 8.380 nan 0.000 0.499 171 T N -1.321 113.252 114.554 0.031 0.000 2.881 171 T HA -0.058 4.292 4.350 0.000 0.000 0.270 171 T C 1.336 176.104 174.700 0.113 0.000 1.068 171 T CA 0.912 63.053 62.100 0.068 0.000 1.131 171 T CB -0.230 68.670 68.868 0.053 0.000 0.871 171 T HN 0.238 nan 8.240 nan 0.000 0.479 172 A N 0.828 123.664 122.820 0.027 0.000 2.783 172 A HA -0.142 4.178 4.320 0.000 0.000 0.292 172 A C 0.393 177.856 177.584 -0.201 0.000 1.495 172 A CA 0.667 52.687 52.037 -0.029 0.000 0.787 172 A CB -2.713 16.319 19.000 0.053 0.000 1.017 172 A HN 0.763 nan 8.150 nan 0.000 0.516 173 I N 0.383 120.811 120.570 -0.236 0.000 2.618 173 I HA 0.165 4.336 4.170 0.000 0.000 0.284 173 I C -1.684 174.126 176.117 -0.512 0.000 1.146 173 I CA -1.680 59.322 61.300 -0.497 0.000 1.425 173 I CB 0.437 38.318 38.000 -0.198 0.000 1.383 173 I HN 0.128 nan 8.210 nan 0.000 0.562 174 P HA 0.050 nan 4.420 nan 0.000 0.265 174 P C 0.816 177.950 177.300 -0.276 0.000 1.193 174 P CA 0.561 63.408 63.100 -0.423 0.000 0.765 174 P CB 0.684 32.153 31.700 -0.385 0.000 0.823 175 G N 1.737 110.399 108.800 -0.231 0.000 2.234 175 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 175 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 175 G C 0.189 175.001 174.900 -0.148 0.000 0.987 175 G CA 0.072 45.069 45.100 -0.171 0.000 0.625 175 G HN 0.643 nan 8.290 nan 0.000 0.532 176 D N 1.310 121.613 120.400 -0.162 0.000 2.317 176 D HA 0.420 5.060 4.640 0.000 0.000 0.252 176 D C -0.143 176.084 176.300 -0.123 0.000 1.174 176 D CA -1.612 52.312 54.000 -0.127 0.000 0.866 176 D CB 1.450 42.174 40.800 -0.126 0.000 1.127 176 D HN 0.202 nan 8.370 nan 0.000 0.467 177 P HA -0.001 nan 4.420 nan 0.000 0.236 177 P C 0.083 177.323 177.300 -0.099 0.000 1.177 177 P CA 0.080 63.123 63.100 -0.096 0.000 0.773 177 P CB 0.462 32.117 31.700 -0.075 0.000 0.878 178 R N 1.757 122.202 120.500 -0.092 0.000 2.623 178 R HA 0.030 4.370 4.340 0.000 0.000 0.271 178 R C 0.261 176.489 176.300 -0.120 0.000 1.043 178 R CA 0.129 56.173 56.100 -0.093 0.000 1.083 178 R CB -0.361 29.897 30.300 -0.069 0.000 0.974 178 R HN 0.122 nan 8.270 nan 0.000 0.436 179 D N 0.511 120.819 120.400 -0.153 0.000 2.689 179 D HA -0.161 4.479 4.640 0.000 0.000 0.237 179 D C -0.158 176.010 176.300 -0.220 0.000 1.148 179 D CA 1.715 55.595 54.000 -0.200 0.000 0.656 179 D CB -0.991 39.734 40.800 -0.125 0.000 1.050 179 D HN 0.752 nan 8.370 nan 0.000 0.426 180 T N -3.906 110.509 114.554 -0.232 0.000 2.907 180 T HA 0.777 5.127 4.350 0.000 0.000 0.290 180 T C 0.011 174.611 174.700 -0.166 0.000 1.066 180 T CA -0.420 61.572 62.100 -0.180 0.000 1.012 180 T CB 3.632 72.426 68.868 -0.124 0.000 1.184 180 T HN 0.071 nan 8.240 nan 0.000 0.522 181 T N -0.155 114.380 114.554 -0.031 0.000 2.693 181 T HA 0.666 5.016 4.350 0.000 0.000 0.304 181 T C -1.196 173.634 174.700 0.217 0.000 1.471 181 T CA -0.148 62.009 62.100 0.094 0.000 0.993 181 T CB 1.228 70.212 68.868 0.193 0.000 1.554 181 T HN 1.284 nan 8.240 nan 0.000 0.496 182 T N 0.189 114.892 114.554 0.249 0.000 2.940 182 T HA 0.611 4.961 4.350 0.000 0.000 0.288 182 T C -2.207 172.666 174.700 0.287 0.000 1.033 182 T CA -1.770 60.511 62.100 0.301 0.000 1.033 182 T CB 1.429 70.412 68.868 0.193 0.000 1.079 182 T HN 0.270 nan 8.240 nan 0.000 0.496 183 P HA -0.052 nan 4.420 nan 0.000 0.215 183 P C 1.711 179.023 177.300 0.021 0.000 1.153 183 P CA 0.750 63.861 63.100 0.018 0.000 0.853 183 P CB 0.090 31.755 31.700 -0.058 0.000 0.788 184 R N -0.086 120.449 120.500 0.058 0.000 2.091 184 R HA -0.144 4.196 4.340 0.000 0.000 0.238 184 R C 2.024 178.352 176.300 0.047 0.000 1.136 184 R CA 1.869 57.992 56.100 0.040 0.000 0.959 184 R CB -0.861 29.466 30.300 0.045 0.000 0.856 184 R HN 0.073 nan 8.270 nan 0.000 0.437 185 A N 0.640 123.509 122.820 0.082 0.000 1.898 185 A HA -0.181 4.139 4.320 0.000 0.000 0.216 185 A C 2.050 179.690 177.584 0.093 0.000 1.181 185 A CA 1.443 53.533 52.037 0.089 0.000 0.620 185 A CB -0.425 18.650 19.000 0.124 0.000 0.819 185 A HN 0.391 nan 8.150 nan 0.000 0.442 186 M N 0.111 119.783 119.600 0.120 0.000 2.229 186 M HA 0.075 4.555 4.480 0.000 0.000 0.264 186 M C 2.081 178.401 176.300 0.033 0.000 1.063 186 M CA 1.357 56.726 55.300 0.116 0.000 1.114 186 M CB -0.667 32.032 32.600 0.166 0.000 1.387 186 M HN 0.374 nan 8.290 nan 0.000 0.420 187 A N -0.517 122.299 122.820 -0.007 0.000 1.898 187 A HA -0.157 4.163 4.320 0.000 0.000 0.216 187 A C 2.065 179.636 177.584 -0.021 0.000 1.181 187 A CA 1.396 53.411 52.037 -0.035 0.000 0.620 187 A CB -0.642 18.328 19.000 -0.051 0.000 0.819 187 A HN 0.558 nan 8.150 nan 0.000 0.442 188 Q N -0.406 119.391 119.800 -0.006 0.000 2.050 188 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 188 Q C 2.227 178.221 176.000 -0.009 0.000 0.980 188 Q CA 2.127 57.925 55.803 -0.008 0.000 0.840 188 Q CB -1.057 27.682 28.738 0.001 0.000 0.898 188 Q HN 0.658 nan 8.270 nan 0.000 0.424 189 T N 1.944 116.498 114.554 -0.000 0.000 2.746 189 T HA -0.123 4.227 4.350 0.000 0.000 0.267 189 T C 1.884 176.584 174.700 -0.000 0.000 1.039 189 T CA 0.897 62.990 62.100 -0.013 0.000 1.142 189 T CB -0.289 68.570 68.868 -0.015 0.000 0.866 189 T HN 0.085 nan 8.240 nan 0.000 0.444 190 L N 1.382 122.610 121.223 0.008 0.000 2.083 190 L HA 0.044 4.384 4.340 0.000 0.000 0.209 190 L C 2.487 179.350 176.870 -0.011 0.000 1.083 190 L CA 1.638 56.485 54.840 0.010 0.000 0.752 190 L CB -0.527 41.533 42.059 0.002 0.000 0.899 190 L HN 0.083 nan 8.230 nan 0.000 0.433 191 R N -1.280 119.203 120.500 -0.029 0.000 2.073 191 R HA -0.158 4.182 4.340 0.000 0.000 0.234 191 R C 2.178 178.462 176.300 -0.027 0.000 1.134 191 R CA 1.430 57.503 56.100 -0.044 0.000 0.952 191 R CB -0.173 30.098 30.300 -0.049 0.000 0.850 191 R HN 0.438 nan 8.270 nan 0.000 0.433 192 Q N 0.549 120.340 119.800 -0.015 0.000 2.124 192 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 192 Q C 2.269 178.272 176.000 0.006 0.000 0.977 192 Q CA 1.320 57.120 55.803 -0.005 0.000 0.850 192 Q CB -0.140 28.592 28.738 -0.010 0.000 0.901 192 Q HN 0.438 nan 8.270 nan 0.000 0.429 193 L N 0.163 121.400 121.223 0.023 0.000 2.109 193 L HA -0.122 4.218 4.340 0.000 0.000 0.207 193 L C 2.432 179.328 176.870 0.044 0.000 1.086 193 L CA 1.695 56.569 54.840 0.058 0.000 0.760 193 L CB -0.479 41.635 42.059 0.092 0.000 0.910 193 L HN 0.313 nan 8.230 nan 0.000 0.437 194 T N -4.129 110.443 114.554 0.031 0.000 3.023 194 T HA 0.160 4.510 4.350 0.000 0.000 0.249 194 T C 1.477 176.197 174.700 0.033 0.000 1.050 194 T CA 0.148 62.277 62.100 0.049 0.000 1.088 194 T CB 0.173 69.083 68.868 0.071 0.000 0.946 194 T HN 0.185 nan 8.240 nan 0.000 0.480 195 L N -0.028 121.185 121.223 -0.018 0.000 2.878 195 L HA 0.518 4.858 4.340 0.000 0.000 0.253 195 L C 1.606 178.410 176.870 -0.110 0.000 1.135 195 L CA -0.172 54.645 54.840 -0.038 0.000 0.943 195 L CB 0.385 42.414 42.059 -0.050 0.000 1.307 195 L HN 0.399 nan 8.230 nan 0.000 0.545 196 G N -1.362 107.370 108.800 -0.112 0.000 2.940 196 G HA2 0.227 4.187 3.960 0.000 0.000 0.164 196 G HA3 0.227 4.187 3.960 0.000 0.000 0.164 196 G C -0.515 174.206 174.900 -0.298 0.000 1.326 196 G CA -0.220 44.791 45.100 -0.150 0.000 1.020 196 G HN 0.246 nan 8.290 nan 0.000 0.586 197 H N -0.644 118.436 119.070 0.016 0.000 2.510 197 H HA 0.459 5.015 4.556 0.000 0.000 0.266 197 H C 1.675 177.018 175.328 0.025 0.000 1.146 197 H CA 0.213 56.272 56.048 0.019 0.000 0.993 197 H CB 0.972 30.741 29.762 0.012 0.000 1.727 197 H HN 0.427 nan 8.280 nan 0.000 0.590 198 A N 0.359 123.235 122.820 0.092 0.000 1.969 198 A HA 0.038 4.358 4.320 0.000 0.000 0.218 198 A C 0.714 178.374 177.584 0.126 0.000 1.169 198 A CA 0.922 53.008 52.037 0.082 0.000 0.635 198 A CB 0.016 19.047 19.000 0.050 0.000 0.810 198 A HN 0.289 nan 8.150 nan 0.000 0.445 199 L N -1.800 119.489 121.223 0.111 0.000 2.319 199 L HA 0.587 4.927 4.340 0.000 0.000 0.267 199 L C 0.945 177.859 176.870 0.073 0.000 1.011 199 L CA -0.960 53.943 54.840 0.104 0.000 0.818 199 L CB 1.546 43.658 42.059 0.088 0.000 1.316 199 L HN 0.246 nan 8.230 nan 0.000 0.432 200 G N -0.322 108.514 108.800 0.059 0.000 2.664 200 G HA2 0.011 3.971 3.960 0.000 0.000 0.242 200 G HA3 0.011 3.971 3.960 0.000 0.000 0.242 200 G C 0.590 175.503 174.900 0.023 0.000 1.225 200 G CA -0.130 44.998 45.100 0.047 0.000 0.849 200 G HN 0.890 nan 8.290 nan 0.000 0.581 201 E N -0.256 119.957 120.200 0.022 0.000 2.070 201 E HA -0.179 4.171 4.350 0.000 0.000 0.197 201 E C 2.381 178.964 176.600 -0.028 0.000 1.004 201 E CA 1.831 58.230 56.400 -0.002 0.000 0.805 201 E CB -0.111 29.595 29.700 0.009 0.000 0.744 201 E HN 0.508 nan 8.360 nan 0.000 0.451 202 T N 0.479 115.015 114.554 -0.031 0.000 2.821 202 T HA -0.149 4.201 4.350 0.000 0.000 0.267 202 T C 1.736 176.385 174.700 -0.086 0.000 1.046 202 T CA 1.452 63.517 62.100 -0.058 0.000 1.139 202 T CB -0.130 68.708 68.868 -0.049 0.000 0.871 202 T HN 0.165 nan 8.240 nan 0.000 0.454 203 Q N 0.651 120.416 119.800 -0.059 0.000 2.079 203 Q HA 0.084 4.424 4.340 0.000 0.000 0.200 203 Q C 2.323 178.284 176.000 -0.065 0.000 0.974 203 Q CA 1.051 56.815 55.803 -0.066 0.000 0.840 203 Q CB -0.266 28.462 28.738 -0.016 0.000 0.898 203 Q HN 0.369 nan 8.270 nan 0.000 0.430 204 R N 0.151 120.630 120.500 -0.035 0.000 2.081 204 R HA -0.124 4.216 4.340 0.000 0.000 0.235 204 R C 1.972 178.244 176.300 -0.047 0.000 1.131 204 R CA 1.430 57.518 56.100 -0.020 0.000 0.960 204 R CB -0.307 29.977 30.300 -0.025 0.000 0.856 204 R HN 0.292 nan 8.270 nan 0.000 0.436 205 A N 0.589 123.362 122.820 -0.079 0.000 1.933 205 A HA -0.231 4.089 4.320 0.000 0.000 0.218 205 A C 2.058 179.530 177.584 -0.186 0.000 1.175 205 A CA 1.584 53.556 52.037 -0.108 0.000 0.628 205 A CB -0.527 18.407 19.000 -0.110 0.000 0.814 205 A HN 0.465 nan 8.150 nan 0.000 0.444 206 Q N -0.605 119.030 119.800 -0.275 0.000 2.079 206 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 206 Q C 1.836 177.492 176.000 -0.574 0.000 0.974 206 Q CA 1.705 57.172 55.803 -0.561 0.000 0.840 206 Q CB -0.485 27.838 28.738 -0.692 0.000 0.898 206 Q HN 0.512 nan 8.270 nan 0.000 0.430 207 L N -0.652 120.442 121.223 -0.214 0.000 2.017 207 L HA -0.092 4.248 4.340 0.000 0.000 0.208 207 L C 2.084 179.022 176.870 0.112 0.000 1.073 207 L CA 1.553 56.442 54.840 0.083 0.000 0.745 207 L CB -0.760 41.375 42.059 0.127 0.000 0.894 207 L HN 0.157 nan 8.230 nan 0.000 0.432 208 V N -0.652 119.291 119.914 0.048 0.000 2.343 208 V HA -0.294 3.826 4.120 0.000 0.000 0.247 208 V C 2.487 178.611 176.094 0.050 0.000 1.051 208 V CA 2.179 64.539 62.300 0.100 0.000 1.036 208 V CB -0.959 30.922 31.823 0.097 0.000 0.654 208 V HN 0.554 nan 8.190 nan 0.000 0.451 209 T N -1.213 113.304 114.554 -0.062 0.000 2.720 209 T HA -0.215 4.135 4.350 0.000 0.000 0.268 209 T C 1.589 176.329 174.700 0.067 0.000 1.037 209 T CA 1.670 63.724 62.100 -0.076 0.000 1.144 209 T CB -0.307 68.437 68.868 -0.206 0.000 0.864 209 T HN 0.508 nan 8.240 nan 0.000 0.444 210 W N 1.354 122.668 121.300 0.023 0.000 2.355 210 W HA 0.090 4.750 4.660 -0.000 0.000 0.309 210 W C 2.148 178.685 176.519 0.030 0.000 1.206 210 W CA 0.268 57.630 57.345 0.027 0.000 1.284 210 W CB -1.362 28.117 29.460 0.033 0.000 1.145 210 W HN 0.286 nan 8.180 nan 0.000 0.502 211 L N 0.276 121.671 121.223 0.287 0.000 2.042 211 L HA -0.229 4.111 4.340 0.000 0.000 0.210 211 L C 2.320 179.283 176.870 0.154 0.000 1.076 211 L CA 1.494 56.451 54.840 0.195 0.000 0.749 211 L CB -0.850 41.326 42.059 0.194 0.000 0.893 211 L HN -0.078 nan 8.230 nan 0.000 0.432 212 K N -0.182 120.305 120.400 0.145 0.000 2.283 212 K HA -0.052 4.268 4.320 0.000 0.000 0.202 212 K C 1.692 178.337 176.600 0.075 0.000 1.048 212 K CA 0.956 57.306 56.287 0.104 0.000 0.948 212 K CB -0.192 32.332 32.500 0.040 0.000 0.742 212 K HN 0.365 nan 8.250 nan 0.000 0.458 213 G N 1.035 109.890 108.800 0.090 0.000 3.284 213 G HA2 -0.084 3.876 3.960 0.000 0.000 0.236 213 G HA3 -0.084 3.876 3.960 0.000 0.000 0.236 213 G C 0.041 174.947 174.900 0.009 0.000 1.158 213 G CA -0.439 44.699 45.100 0.064 0.000 0.774 213 G HN 0.143 nan 8.290 nan 0.000 0.545 214 N N 0.853 119.561 118.700 0.012 0.000 2.407 214 N HA 0.055 4.795 4.740 0.000 0.000 0.250 214 N C 1.654 177.103 175.510 -0.101 0.000 1.236 214 N CA 1.033 54.051 53.050 -0.053 0.000 0.879 214 N CB 1.091 39.578 38.487 -0.001 0.000 1.088 214 N HN 0.042 nan 8.380 nan 0.000 0.450 215 T N -2.307 112.123 114.554 -0.206 0.000 3.040 215 T HA 0.021 4.371 4.350 0.000 0.000 0.250 215 T C 1.180 175.828 174.700 -0.086 0.000 1.058 215 T CA 0.661 62.657 62.100 -0.174 0.000 0.988 215 T CB -0.453 68.226 68.868 -0.315 0.000 0.993 215 T HN 0.561 nan 8.240 nan 0.000 0.519 216 T N -2.122 112.392 114.554 -0.066 0.000 3.092 216 T HA 0.409 4.759 4.350 0.000 0.000 0.258 216 T C 1.698 176.394 174.700 -0.005 0.000 1.031 216 T CA 0.267 62.354 62.100 -0.021 0.000 0.925 216 T CB 0.115 68.979 68.868 -0.007 0.000 1.036 216 T HN 0.348 nan 8.240 nan 0.000 0.544 217 G N 0.274 109.073 108.800 -0.002 0.000 3.159 217 G HA2 0.480 4.440 3.960 0.000 0.000 0.232 217 G HA3 0.480 4.440 3.960 0.000 0.000 0.232 217 G C 1.442 176.346 174.900 0.007 0.000 1.116 217 G CA 0.235 45.341 45.100 0.009 0.000 0.767 217 G HN 0.560 nan 8.290 nan 0.000 0.547 218 A N 0.822 123.645 122.820 0.004 0.000 2.076 218 A HA 0.269 4.589 4.320 0.000 0.000 0.220 218 A C 2.424 180.003 177.584 -0.007 0.000 1.160 218 A CA 1.998 54.036 52.037 0.002 0.000 0.653 218 A CB -0.183 18.818 19.000 0.002 0.000 0.801 218 A HN 0.695 nan 8.150 nan 0.000 0.455 219 A N -1.488 121.327 122.820 -0.009 0.000 2.308 219 A HA 0.451 4.771 4.320 0.000 0.000 0.217 219 A C 1.693 179.263 177.584 -0.023 0.000 1.216 219 A CA 0.880 52.907 52.037 -0.017 0.000 0.864 219 A CB -0.052 18.940 19.000 -0.014 0.000 0.902 219 A HN 0.396 nan 8.150 nan 0.000 0.499 220 S N -0.622 115.068 115.700 -0.016 0.000 4.041 220 S HA 0.315 4.786 4.470 0.000 0.000 0.194 220 S C 1.505 176.088 174.600 -0.028 0.000 0.942 220 S CA -0.010 58.178 58.200 -0.019 0.000 1.642 220 S CB -0.455 62.745 63.200 -0.001 0.000 0.665 220 S HN 0.306 nan 8.310 nan 0.000 0.698 221 I N 1.685 122.242 120.570 -0.021 0.000 2.194 221 I HA -0.236 3.934 4.170 0.000 0.000 0.246 221 I C 2.525 178.629 176.117 -0.021 0.000 1.093 221 I CA 1.454 62.738 61.300 -0.026 0.000 1.355 221 I CB -0.304 37.687 38.000 -0.015 0.000 1.046 221 I HN 0.323 nan 8.210 nan 0.000 0.413 222 R N 0.455 120.953 120.500 -0.003 0.000 2.193 222 R HA -0.085 4.255 4.340 0.000 0.000 0.229 222 R C 2.256 178.537 176.300 -0.031 0.000 1.110 222 R CA 1.091 57.192 56.100 0.002 0.000 0.988 222 R CB -0.354 29.963 30.300 0.029 0.000 0.871 222 R HN 0.375 nan 8.270 nan 0.000 0.458 223 A N 0.358 123.154 122.820 -0.040 0.000 2.066 223 A HA 0.001 4.321 4.320 0.000 0.000 0.218 223 A C 2.046 179.581 177.584 -0.083 0.000 1.157 223 A CA 1.355 53.359 52.037 -0.055 0.000 0.670 223 A CB -0.315 18.656 19.000 -0.048 0.000 0.804 223 A HN 0.421 nan 8.150 nan 0.000 0.453 224 G N -0.994 107.751 108.800 -0.091 0.000 3.042 224 G HA2 0.414 4.374 3.960 0.000 0.000 0.212 224 G HA3 0.414 4.374 3.960 0.000 0.000 0.212 224 G C 0.364 175.154 174.900 -0.183 0.000 1.166 224 G CA -0.186 44.841 45.100 -0.121 0.000 0.767 224 G HN 0.357 nan 8.290 nan 0.000 0.546 225 L N 0.271 121.373 121.223 -0.201 0.000 2.334 225 L HA 0.431 4.771 4.340 0.000 0.000 0.272 225 L C -2.313 174.287 176.870 -0.450 0.000 1.020 225 L CA -2.279 52.334 54.840 -0.378 0.000 0.812 225 L CB 1.705 43.641 42.059 -0.206 0.000 1.264 225 L HN -0.202 nan 8.230 nan 0.000 0.439 226 P HA 0.050 nan 4.420 nan 0.000 0.266 226 P C 0.480 177.601 177.300 -0.298 0.000 1.195 226 P CA -0.010 62.737 63.100 -0.589 0.000 0.768 226 P CB 0.608 31.771 31.700 -0.894 0.000 0.838 227 T N 0.318 114.795 114.554 -0.128 0.000 2.803 227 T HA -0.173 4.177 4.350 0.000 0.000 0.269 227 T C 1.776 176.517 174.700 0.068 0.000 1.052 227 T CA 2.023 64.110 62.100 -0.021 0.000 1.136 227 T CB -0.627 68.233 68.868 -0.012 0.000 0.864 227 T HN 0.600 nan 8.240 nan 0.000 0.467 228 S N -0.395 115.372 115.700 0.112 0.000 2.419 228 S HA -0.088 4.382 4.470 0.000 0.000 0.233 228 S C 0.391 175.197 174.600 0.343 0.000 1.016 228 S CA 0.142 58.467 58.200 0.208 0.000 0.974 228 S CB -0.658 62.681 63.200 0.232 0.000 0.786 228 S HN 0.459 nan 8.310 nan 0.000 0.492 229 W N 3.918 125.244 121.300 0.043 0.000 2.251 229 W HA 0.438 5.098 4.660 0.000 0.000 0.327 229 W C 0.809 177.382 176.519 0.090 0.000 1.361 229 W CA -0.877 56.510 57.345 0.070 0.000 1.234 229 W CB -0.459 29.032 29.460 0.052 0.000 1.212 229 W HN 0.205 nan 8.180 nan 0.000 0.557 230 T N 0.359 115.107 114.554 0.324 0.000 2.929 230 T HA 0.932 5.282 4.350 0.000 0.000 0.284 230 T C -0.292 174.638 174.700 0.384 0.000 1.014 230 T CA -0.680 61.578 62.100 0.263 0.000 1.051 230 T CB 2.248 71.206 68.868 0.149 0.000 1.028 230 T HN 0.667 nan 8.240 nan 0.000 0.485 231 A N 0.483 123.499 122.820 0.327 0.000 2.599 231 A HA 0.914 5.234 4.320 0.000 0.000 0.290 231 A C -0.375 177.389 177.584 0.300 0.000 1.101 231 A CA -0.633 51.629 52.037 0.375 0.000 0.674 231 A CB 1.210 20.349 19.000 0.230 0.000 1.277 231 A HN 1.434 nan 8.150 nan 0.000 0.419 232 G N 0.095 109.080 108.800 0.308 0.000 2.524 232 G HA2 0.702 4.662 3.960 0.000 0.000 0.310 232 G HA3 0.702 4.662 3.960 0.000 0.000 0.310 232 G C -1.500 173.485 174.900 0.142 0.000 1.279 232 G CA 0.144 45.376 45.100 0.220 0.000 0.974 232 G HN 1.132 nan 8.290 nan 0.000 0.484 233 D N -0.367 120.097 120.400 0.106 0.000 2.639 233 D HA 0.541 5.181 4.640 0.000 0.000 0.271 233 D C -1.443 174.900 176.300 0.071 0.000 1.254 233 D CA -0.835 53.211 54.000 0.076 0.000 0.810 233 D CB 2.482 43.315 40.800 0.056 0.000 1.351 233 D HN 0.347 nan 8.370 nan 0.000 0.427 234 K N 0.556 120.998 120.400 0.069 0.000 2.541 234 K HA 0.431 4.751 4.320 0.000 0.000 0.250 234 K C -0.751 175.896 176.600 0.078 0.000 0.950 234 K CA -0.296 56.035 56.287 0.073 0.000 0.805 234 K CB 1.453 34.008 32.500 0.092 0.000 1.166 234 K HN 0.600 nan 8.250 nan 0.000 0.430 235 T N -0.129 114.465 114.554 0.067 0.000 2.862 235 T HA 0.870 5.220 4.350 0.000 0.000 0.276 235 T C 0.312 175.064 174.700 0.086 0.000 0.974 235 T CA -0.648 61.495 62.100 0.072 0.000 0.966 235 T CB 1.569 70.464 68.868 0.045 0.000 1.072 235 T HN 0.593 nan 8.240 nan 0.000 0.538 236 G N -0.286 108.569 108.800 0.091 0.000 2.742 236 G HA2 0.573 4.534 3.960 0.000 0.000 0.296 236 G HA3 0.573 4.534 3.960 0.000 0.000 0.296 236 G C -1.135 173.807 174.900 0.070 0.000 1.436 236 G CA -0.655 44.495 45.100 0.082 0.000 0.928 236 G HN 1.260 nan 8.290 nan 0.000 0.520 237 S N -0.518 115.209 115.700 0.044 0.000 2.541 237 S HA 0.941 5.411 4.470 0.000 0.000 0.271 237 S C -0.159 174.460 174.600 0.031 0.000 1.133 237 S CA -0.151 58.073 58.200 0.041 0.000 0.876 237 S CB 2.006 65.215 63.200 0.014 0.000 1.105 237 S HN 2.048 nan 8.310 nan 0.000 0.470 241 Y N 0.505 120.789 120.300 -0.025 0.000 4.177 241 Y HA -0.119 4.431 4.550 0.000 0.000 0.227 241 Y C 1.255 177.132 175.900 -0.039 0.000 1.154 241 Y CA 1.425 59.501 58.100 -0.040 0.000 1.887 241 Y CB -1.686 36.739 38.460 -0.059 0.000 1.594 241 Y HN 0.817 nan 8.280 nan 0.000 0.668 242 G N 0.067 108.895 108.800 0.046 0.000 2.321 242 G HA2 -0.335 3.625 3.960 0.000 0.000 0.287 242 G HA3 -0.335 3.625 3.960 0.000 0.000 0.287 242 G C 0.239 175.201 174.900 0.104 0.000 1.018 242 G CA 0.574 45.716 45.100 0.070 0.000 0.855 242 G HN 0.565 nan 8.290 nan 0.000 0.507 243 T N 1.244 115.857 114.554 0.098 0.000 2.853 243 T HA 0.469 4.819 4.350 0.000 0.000 0.298 243 T C 0.468 175.255 174.700 0.145 0.000 0.978 243 T CA 1.013 63.176 62.100 0.105 0.000 1.152 243 T CB 0.925 69.840 68.868 0.079 0.000 0.914 243 T HN 0.320 nan 8.240 nan 0.000 0.539 244 T N 5.500 120.190 114.554 0.226 0.000 2.965 244 T HA 0.443 4.793 4.350 0.000 0.000 0.306 244 T C -0.456 174.388 174.700 0.239 0.000 0.991 244 T CA -0.985 61.246 62.100 0.218 0.000 1.001 244 T CB 0.766 69.789 68.868 0.257 0.000 0.984 244 T HN 0.434 nan 8.240 nan 0.000 0.446 245 N N 1.978 120.797 118.700 0.199 0.000 2.380 245 N HA 0.772 5.512 4.740 0.000 0.000 0.290 245 N C -1.464 174.149 175.510 0.171 0.000 1.236 245 N CA -0.688 52.522 53.050 0.268 0.000 0.780 245 N CB 2.235 40.953 38.487 0.384 0.000 1.438 245 N HN 0.604 nan 8.380 nan 0.000 0.491 246 D N 0.119 120.599 120.400 0.132 0.000 2.787 246 D HA 0.404 5.044 4.640 0.000 0.000 0.215 246 D C -1.368 174.920 176.300 -0.019 0.000 1.246 246 D CA -0.476 53.558 54.000 0.057 0.000 0.798 246 D CB 1.226 42.041 40.800 0.025 0.000 1.649 246 D HN 0.489 nan 8.370 nan 0.000 0.507 247 I N -0.105 120.469 120.570 0.006 0.000 2.498 247 I HA 0.987 5.157 4.170 0.000 0.000 0.290 247 I C -1.107 175.006 176.117 -0.006 0.000 1.032 247 I CA -0.826 60.452 61.300 -0.037 0.000 1.073 247 I CB 1.927 39.922 38.000 -0.008 0.000 1.251 247 I HN 0.421 nan 8.210 nan 0.000 0.426 248 A N 4.866 127.668 122.820 -0.032 0.000 2.539 248 A HA 0.784 5.104 4.320 0.000 0.000 0.296 248 A C -1.556 175.986 177.584 -0.071 0.000 1.073 248 A CA -0.751 51.275 52.037 -0.017 0.000 0.700 248 A CB 2.200 21.200 19.000 0.000 0.000 1.296 248 A HN 0.792 nan 8.150 nan 0.000 0.405 249 V N 2.693 122.552 119.914 -0.092 0.000 2.417 249 V HA 0.712 4.833 4.120 0.000 0.000 0.291 249 V C -1.015 174.840 176.094 -0.399 0.000 1.024 249 V CA -0.486 61.630 62.300 -0.306 0.000 0.861 249 V CB 0.815 32.426 31.823 -0.353 0.000 0.985 249 V HN 0.665 nan 8.190 nan 0.000 0.436 250 I N 6.407 126.675 120.570 -0.504 0.000 2.569 250 I HA 0.470 4.640 4.170 0.000 0.000 0.296 250 I C -0.827 174.995 176.117 -0.493 0.000 1.028 250 I CA -0.442 60.700 61.300 -0.265 0.000 1.082 250 I CB 2.223 40.201 38.000 -0.037 0.000 1.264 250 I HN 0.536 nan 8.210 nan 0.000 0.429 251 W N 6.405 127.665 121.300 -0.066 0.000 2.406 251 W HA 0.340 5.000 4.660 -0.000 0.000 0.308 251 W C -2.561 173.780 176.519 -0.296 0.000 0.965 251 W CA -1.557 55.697 57.345 -0.150 0.000 1.589 251 W CB 1.116 30.524 29.460 -0.087 0.000 1.417 251 W HN 0.177 nan 8.180 nan 0.000 0.415 255 G N 2.902 111.653 108.800 -0.082 0.000 2.162 255 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 255 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 255 G C -0.241 174.609 174.900 -0.082 0.000 0.976 255 G CA 0.780 45.845 45.100 -0.059 0.000 0.655 255 G HN 0.788 nan 8.290 nan 0.000 0.533 256 R N -1.290 119.129 120.500 -0.136 0.000 2.817 256 R HA 0.845 5.185 4.340 0.000 0.000 0.268 256 R C 0.294 176.516 176.300 -0.131 0.000 1.027 256 R CA -0.471 55.550 56.100 -0.132 0.000 0.928 256 R CB 0.656 30.857 30.300 -0.166 0.000 1.228 256 R HN 1.065 nan 8.270 nan 0.000 0.469 257 A N 1.892 124.647 122.820 -0.108 0.000 2.507 257 A HA 0.335 4.655 4.320 0.000 0.000 0.235 257 A C -1.915 175.558 177.584 -0.184 0.000 1.070 257 A CA -0.997 50.981 52.037 -0.100 0.000 0.768 257 A CB -0.509 18.443 19.000 -0.081 0.000 1.011 257 A HN 0.627 nan 8.150 nan 0.000 0.502 258 P HA 0.318 nan 4.420 nan 0.000 0.271 258 P C -0.870 176.213 177.300 -0.362 0.000 1.233 258 P CA 0.180 62.999 63.100 -0.469 0.000 0.789 258 P CB 0.465 31.678 31.700 -0.812 0.000 0.951 259 L N 0.164 121.152 121.223 -0.391 0.000 2.341 259 L HA 0.597 4.937 4.340 0.000 0.000 0.267 259 L C -0.268 176.445 176.870 -0.262 0.000 1.009 259 L CA -1.298 53.392 54.840 -0.251 0.000 0.819 259 L CB 2.158 44.118 42.059 -0.164 0.000 1.323 259 L HN 0.044 nan 8.230 nan 0.000 0.425 260 V N 2.951 122.758 119.914 -0.178 0.000 2.487 260 V HA 0.528 4.648 4.120 0.000 0.000 0.298 260 V C -0.751 175.279 176.094 -0.108 0.000 1.028 260 V CA -0.481 61.727 62.300 -0.154 0.000 0.860 260 V CB 2.095 33.841 31.823 -0.127 0.000 0.991 260 V HN 0.455 nan 8.190 nan 0.000 0.427 261 L N 6.156 127.319 121.223 -0.099 0.000 2.410 261 L HA 0.809 5.149 4.340 0.000 0.000 0.270 261 L C -0.954 175.842 176.870 -0.123 0.000 0.983 261 L CA -0.182 54.603 54.840 -0.091 0.000 0.822 261 L CB 2.203 44.225 42.059 -0.061 0.000 1.285 261 L HN 0.417 nan 8.230 nan 0.000 0.409 262 V N 2.955 122.765 119.914 -0.173 0.000 2.540 262 V HA 0.735 4.855 4.120 0.000 0.000 0.302 262 V C -0.397 175.490 176.094 -0.345 0.000 1.035 262 V CA -0.246 61.868 62.300 -0.309 0.000 0.873 262 V CB 2.118 33.696 31.823 -0.408 0.000 0.992 262 V HN 0.869 nan 8.190 nan 0.000 0.428 263 T N 1.559 115.896 114.554 -0.361 0.000 2.890 263 T HA 0.692 5.042 4.350 0.000 0.000 0.295 263 T C -1.272 173.316 174.700 -0.186 0.000 0.993 263 T CA -0.590 61.363 62.100 -0.246 0.000 0.979 263 T CB 0.808 69.608 68.868 -0.114 0.000 0.967 263 T HN 0.275 nan 8.240 nan 0.000 0.441 264 Y N 2.405 122.570 120.300 -0.225 0.000 2.409 264 Y HA 0.800 5.350 4.550 -0.000 0.000 0.339 264 Y C -0.681 175.170 175.900 -0.081 0.000 1.033 264 Y CA -2.285 55.651 58.100 -0.273 0.000 1.094 264 Y CB 1.912 39.948 38.460 -0.707 0.000 1.210 264 Y HN 0.818 nan 8.280 nan 0.000 0.456 265 F N 1.412 121.451 119.950 0.147 0.000 2.588 265 F HA 0.597 5.124 4.527 0.000 0.000 0.314 265 F C -0.905 175.034 175.800 0.232 0.000 1.134 265 F CA -0.438 57.678 58.000 0.194 0.000 0.961 265 F CB 1.990 41.057 39.000 0.111 0.000 1.239 265 F HN 0.403 nan 8.300 nan 0.000 0.448 266 T N 4.735 119.036 114.554 -0.422 0.000 2.900 266 T HA 0.556 4.906 4.350 0.000 0.000 0.303 266 T C -1.445 172.960 174.700 -0.492 0.000 1.142 266 T CA -0.361 61.556 62.100 -0.305 0.000 1.007 266 T CB 1.736 70.570 68.868 -0.058 0.000 1.156 266 T HN 0.743 nan 8.240 nan 0.000 0.490 267 Q N 2.321 121.977 119.800 -0.240 0.000 2.416 267 Q HA 0.401 4.741 4.340 0.000 0.000 0.279 267 Q C -1.835 174.189 176.000 0.039 0.000 1.101 267 Q CA -2.236 53.479 55.803 -0.145 0.000 0.830 267 Q CB 1.918 30.606 28.738 -0.083 0.000 1.402 267 Q HN 0.333 nan 8.270 nan 0.000 0.445 268 P HA -0.139 nan 4.420 nan 0.000 0.218 268 P C -0.388 177.032 177.300 0.199 0.000 1.149 268 P CA 1.231 64.390 63.100 0.098 0.000 0.817 268 P CB 0.394 32.119 31.700 0.041 0.000 0.785 269 Q N -0.412 119.449 119.800 0.101 0.000 2.256 269 Q HA 0.121 4.461 4.340 0.000 0.000 0.257 269 Q C 0.993 176.807 176.000 -0.310 0.000 0.936 269 Q CA -0.236 55.550 55.803 -0.028 0.000 0.903 269 Q CB 1.584 30.298 28.738 -0.041 0.000 1.263 269 Q HN 0.170 nan 8.270 nan 0.000 0.440 270 Q N 2.511 121.901 119.800 -0.683 0.000 2.135 270 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 270 Q C 0.935 176.621 176.000 -0.523 0.000 0.981 270 Q CA 1.879 56.982 55.803 -1.166 0.000 0.856 270 Q CB 0.264 28.502 28.738 -0.834 0.000 0.902 270 Q HN 0.625 nan 8.270 nan 0.000 0.425 271 N N -0.281 118.250 118.700 -0.282 0.000 2.276 271 N HA 0.106 4.846 4.740 0.000 0.000 0.212 271 N C -0.511 174.943 175.510 -0.094 0.000 1.127 271 N CA 0.437 53.394 53.050 -0.155 0.000 0.834 271 N CB 0.047 38.470 38.487 -0.107 0.000 1.014 271 N HN 0.176 nan 8.380 nan 0.000 0.491 272 A N 0.758 123.524 122.820 -0.091 0.000 2.507 272 A HA 0.115 4.435 4.320 0.000 0.000 0.235 272 A C 0.521 178.108 177.584 0.005 0.000 1.070 272 A CA -0.089 51.935 52.037 -0.021 0.000 0.768 272 A CB 0.306 19.309 19.000 0.006 0.000 1.011 272 A HN 0.346 nan 8.150 nan 0.000 0.502 273 E N 1.237 121.455 120.200 0.031 0.000 2.374 273 E HA 0.248 4.598 4.350 0.000 0.000 0.260 273 E C 0.140 176.785 176.600 0.076 0.000 1.101 273 E CA -0.131 56.292 56.400 0.039 0.000 0.907 273 E CB 0.656 30.377 29.700 0.035 0.000 1.014 273 E HN 0.545 nan 8.360 nan 0.000 0.427 274 S N 1.481 117.219 115.700 0.064 0.000 2.579 274 S HA 0.181 4.651 4.470 0.000 0.000 0.275 274 S C 0.425 175.081 174.600 0.094 0.000 1.345 274 S CA -0.302 57.951 58.200 0.089 0.000 1.031 274 S CB 0.462 63.693 63.200 0.052 0.000 0.892 274 S HN 0.233 nan 8.310 nan 0.000 0.529 275 R N 1.922 122.493 120.500 0.118 0.000 2.653 275 R HA 0.228 4.568 4.340 0.000 0.000 0.269 275 R C 0.532 176.804 176.300 -0.047 0.000 1.603 275 R CA -0.207 55.908 56.100 0.025 0.000 1.671 275 R CB 0.167 30.466 30.300 -0.001 0.000 1.300 275 R HN 0.598 nan 8.270 nan 0.000 0.668 276 R N 0.602 121.090 120.500 -0.020 0.000 2.152 276 R HA -0.120 4.220 4.340 0.000 0.000 0.232 276 R C 1.339 177.593 176.300 -0.077 0.000 1.117 276 R CA 1.696 57.776 56.100 -0.034 0.000 0.981 276 R CB 0.177 30.469 30.300 -0.014 0.000 0.870 276 R HN 0.443 nan 8.270 nan 0.000 0.451 277 D N 0.331 120.677 120.400 -0.089 0.000 2.218 277 D HA -0.116 4.524 4.640 0.000 0.000 0.204 277 D C 1.670 177.876 176.300 -0.157 0.000 0.976 277 D CA 0.882 54.821 54.000 -0.103 0.000 0.853 277 D CB -0.185 40.564 40.800 -0.085 0.000 0.939 277 D HN 0.067 nan 8.370 nan 0.000 0.481 278 V N 1.190 120.957 119.914 -0.246 0.000 2.427 278 V HA -0.187 3.933 4.120 0.000 0.000 0.248 278 V C 2.780 178.711 176.094 -0.272 0.000 1.051 278 V CA 0.961 63.044 62.300 -0.361 0.000 1.048 278 V CB -0.436 30.912 31.823 -0.790 0.000 0.666 278 V HN 0.216 nan 8.190 nan 0.000 0.456 279 L N 0.108 121.209 121.223 -0.204 0.000 2.056 279 L HA -0.106 4.234 4.340 0.000 0.000 0.207 279 L C 2.750 179.556 176.870 -0.107 0.000 1.078 279 L CA 1.520 56.285 54.840 -0.125 0.000 0.749 279 L CB -0.908 41.113 42.059 -0.063 0.000 0.901 279 L HN 0.353 nan 8.230 nan 0.000 0.433 280 A N -0.404 122.356 122.820 -0.101 0.000 1.933 280 A HA -0.174 4.146 4.320 0.000 0.000 0.218 280 A C 2.531 180.053 177.584 -0.103 0.000 1.175 280 A CA 1.988 53.971 52.037 -0.090 0.000 0.628 280 A CB -0.544 18.408 19.000 -0.081 0.000 0.814 280 A HN 0.352 nan 8.150 nan 0.000 0.444 281 S N -0.232 115.396 115.700 -0.119 0.000 2.368 281 S HA -0.039 4.431 4.470 0.000 0.000 0.225 281 S C 2.294 176.823 174.600 -0.118 0.000 1.030 281 S CA 1.164 59.294 58.200 -0.118 0.000 0.999 281 S CB -0.413 62.708 63.200 -0.131 0.000 0.844 281 S HN 0.790 nan 8.310 nan 0.000 0.459 282 A N 1.491 124.234 122.820 -0.129 0.000 1.898 282 A HA 0.136 4.456 4.320 0.000 0.000 0.216 282 A C 2.344 179.872 177.584 -0.094 0.000 1.181 282 A CA 1.646 53.611 52.037 -0.121 0.000 0.620 282 A CB -1.046 17.879 19.000 -0.126 0.000 0.819 282 A HN 0.511 nan 8.150 nan 0.000 0.442 283 A N -0.349 122.419 122.820 -0.087 0.000 1.972 283 A HA -0.153 4.167 4.320 0.000 0.000 0.219 283 A C 2.239 179.776 177.584 -0.079 0.000 1.169 283 A CA 1.690 53.686 52.037 -0.068 0.000 0.635 283 A CB -0.468 18.494 19.000 -0.063 0.000 0.810 283 A HN 0.570 nan 8.150 nan 0.000 0.446 284 R N -0.328 120.114 120.500 -0.098 0.000 2.092 284 R HA -0.022 4.318 4.340 0.000 0.000 0.231 284 R C 1.851 178.099 176.300 -0.087 0.000 1.119 284 R CA 1.497 57.531 56.100 -0.111 0.000 0.970 284 R CB -0.352 29.883 30.300 -0.109 0.000 0.864 284 R HN 0.521 nan 8.270 nan 0.000 0.440 285 I N 0.812 121.336 120.570 -0.077 0.000 2.226 285 I HA -0.284 3.886 4.170 0.000 0.000 0.245 285 I C 2.078 178.171 176.117 -0.039 0.000 1.100 285 I CA 0.824 62.087 61.300 -0.061 0.000 1.374 285 I CB -0.140 37.816 38.000 -0.075 0.000 1.057 285 I HN 0.213 nan 8.210 nan 0.000 0.413 286 I N 0.925 121.475 120.570 -0.034 0.000 2.179 286 I HA -0.264 3.906 4.170 0.000 0.000 0.242 286 I C 2.841 178.979 176.117 0.034 0.000 1.088 286 I CA 1.720 63.020 61.300 -0.001 0.000 1.357 286 I CB -1.465 36.535 38.000 0.001 0.000 1.051 286 I HN 0.186 nan 8.210 nan 0.000 0.409 287 A N 0.572 123.404 122.820 0.019 0.000 1.902 287 A HA -0.201 4.119 4.320 0.000 0.000 0.217 287 A C 2.188 179.797 177.584 0.043 0.000 1.181 287 A CA 1.506 53.572 52.037 0.049 0.000 0.623 287 A CB -0.630 18.255 19.000 -0.192 0.000 0.818 287 A HN 0.496 nan 8.150 nan 0.000 0.443 288 E N -0.810 119.380 120.200 -0.017 0.000 2.268 288 E HA -0.065 4.285 4.350 0.000 0.000 0.195 288 E C 1.849 178.460 176.600 0.017 0.000 0.995 288 E CA 0.555 56.950 56.400 -0.009 0.000 0.836 288 E CB -0.229 29.450 29.700 -0.034 0.000 0.763 288 E HN 0.621 nan 8.360 nan 0.000 0.491 289 G N 0.758 109.571 108.800 0.021 0.000 2.712 289 G HA2 0.035 3.995 3.960 0.000 0.000 0.212 289 G HA3 0.035 3.995 3.960 0.000 0.000 0.212 289 G C 0.823 175.746 174.900 0.039 0.000 1.142 289 G CA -0.144 44.970 45.100 0.024 0.000 0.789 289 G HN -0.020 nan 8.290 nan 0.000 0.535 290 L N 0.000 121.263 121.223 0.067 0.000 2.949 290 L HA 0.000 4.340 4.340 0.000 0.000 0.249 290 L CA 0.000 54.882 54.840 0.070 0.000 0.813 290 L CB 0.000 42.132 42.059 0.122 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502