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 2g8x_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLWSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP V 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.664 176.600 0.106 0.000 0.988 2 K CA 0.000 56.352 56.287 0.109 0.000 0.838 2 K CB 0.000 32.544 32.500 0.074 0.000 1.064 3 Q N -0.160 119.714 119.800 0.124 0.000 2.124 3 Q HA -0.170 4.090 4.340 -0.133 0.000 0.202 3 Q C 1.616 177.697 176.000 0.136 0.000 0.977 3 Q CA 2.076 57.927 55.803 0.080 0.000 0.850 3 Q CB -0.126 28.570 28.738 -0.071 0.000 0.901 3 Q HN 0.393 nan 8.270 nan 0.000 0.429 4 Y N 0.515 120.876 120.300 0.102 0.000 2.163 4 Y HA -0.235 4.235 4.550 -0.133 0.000 0.288 4 Y C 1.744 177.633 175.900 -0.018 0.000 1.136 4 Y CA 1.016 59.131 58.100 0.024 0.000 1.147 4 Y CB -0.092 38.376 38.460 0.014 0.000 0.987 4 Y HN 0.048 nan 8.280 nan 0.000 0.509 5 L N 0.732 121.949 121.223 -0.010 0.000 2.131 5 L HA -0.160 4.100 4.340 -0.133 0.000 0.210 5 L C 2.355 179.155 176.870 -0.117 0.000 1.092 5 L CA 1.839 56.626 54.840 -0.090 0.000 0.759 5 L CB -1.309 40.770 42.059 0.034 0.000 0.903 5 L HN 0.279 nan 8.230 nan 0.000 0.435 6 E N -0.522 119.643 120.200 -0.057 0.000 2.077 6 E HA -0.228 4.042 4.350 -0.133 0.000 0.193 6 E C 2.100 178.637 176.600 -0.104 0.000 0.989 6 E CA 1.002 57.379 56.400 -0.039 0.000 0.800 6 E CB -0.335 29.378 29.700 0.020 0.000 0.746 6 E HN 0.271 nan 8.360 nan 0.000 0.452 7 L N -0.077 121.027 121.223 -0.198 0.000 2.046 7 L HA -0.075 4.185 4.340 -0.133 0.000 0.208 7 L C 2.276 178.926 176.870 -0.368 0.000 1.077 7 L CA 1.857 56.442 54.840 -0.425 0.000 0.747 7 L CB -0.535 41.201 42.059 -0.538 0.000 0.896 7 L HN 0.272 nan 8.230 nan 0.000 0.432 8 M N -1.137 118.227 119.600 -0.393 0.000 2.080 8 M HA -0.291 4.109 4.480 -0.133 0.000 0.260 8 M C 2.362 178.551 176.300 -0.185 0.000 1.068 8 M CA 2.190 57.306 55.300 -0.307 0.000 1.109 8 M CB -0.192 32.207 32.600 -0.335 0.000 1.342 8 M HN 0.412 nan 8.290 nan 0.000 0.405 9 Q N 0.660 120.375 119.800 -0.142 0.000 2.096 9 Q HA -0.232 4.028 4.340 -0.133 0.000 0.204 9 Q C 1.799 177.758 176.000 -0.069 0.000 0.982 9 Q CA 2.110 57.866 55.803 -0.078 0.000 0.850 9 Q CB -0.285 28.425 28.738 -0.046 0.000 0.901 9 Q HN 0.420 nan 8.270 nan 0.000 0.422 10 K N -0.959 119.387 120.400 -0.090 0.000 2.063 10 K HA -0.132 4.108 4.320 -0.133 0.000 0.208 10 K C 1.798 178.357 176.600 -0.068 0.000 1.048 10 K CA 1.561 57.808 56.287 -0.066 0.000 0.928 10 K CB -0.088 32.366 32.500 -0.075 0.000 0.713 10 K HN 0.167 nan 8.250 nan 0.000 0.442 11 V N 1.736 121.586 119.914 -0.107 0.000 2.407 11 V HA -0.247 3.794 4.120 -0.133 0.000 0.248 11 V C 2.317 178.382 176.094 -0.049 0.000 1.055 11 V CA 1.527 63.781 62.300 -0.077 0.000 1.049 11 V CB -0.380 31.385 31.823 -0.096 0.000 0.662 11 V HN 0.329 nan 8.190 nan 0.000 0.455 12 L N -0.276 120.913 121.223 -0.057 0.000 2.017 12 L HA -0.181 4.079 4.340 -0.133 0.000 0.208 12 L C 2.445 179.313 176.870 -0.003 0.000 1.073 12 L CA 1.739 56.563 54.840 -0.027 0.000 0.745 12 L CB -0.794 41.252 42.059 -0.021 0.000 0.894 12 L HN 0.331 nan 8.230 nan 0.000 0.432 13 D N 0.159 120.555 120.400 -0.007 0.000 2.084 13 D HA -0.165 4.395 4.640 -0.133 0.000 0.194 13 D C 1.559 177.863 176.300 0.007 0.000 0.990 13 D CA 1.500 55.502 54.000 0.004 0.000 0.826 13 D CB 0.018 40.819 40.800 0.003 0.000 0.971 13 D HN 0.555 nan 8.370 nan 0.000 0.453 14 E N -0.132 120.070 120.200 0.004 0.000 2.660 14 E HA 0.312 4.582 4.350 -0.133 0.000 0.216 14 E C 0.882 177.490 176.600 0.013 0.000 0.986 14 E CA -0.312 56.095 56.400 0.012 0.000 1.037 14 E CB 0.574 30.286 29.700 0.020 0.000 1.041 14 E HN -0.021 nan 8.360 nan 0.000 0.480 15 G N 1.181 109.984 108.800 0.005 0.000 2.554 15 G HA2 0.212 4.092 3.960 -0.133 0.000 0.238 15 G HA3 0.212 4.092 3.960 -0.133 0.000 0.238 15 G C -0.261 174.642 174.900 0.005 0.000 1.259 15 G CA 0.096 45.199 45.100 0.005 0.000 0.843 15 G HN -0.017 nan 8.290 nan 0.000 0.582 16 T N 1.547 116.103 114.554 0.003 0.000 2.859 16 T HA 0.331 4.601 4.350 -0.133 0.000 0.281 16 T C 0.181 174.872 174.700 -0.016 0.000 1.005 16 T CA -0.298 61.800 62.100 -0.003 0.000 1.025 16 T CB 1.448 70.314 68.868 -0.003 0.000 0.977 16 T HN 0.519 nan 8.240 nan 0.000 0.458 17 Q N 2.288 122.079 119.800 -0.015 0.000 2.296 17 Q HA 0.360 4.621 4.340 -0.133 0.000 0.262 17 Q C -0.197 175.785 176.000 -0.030 0.000 0.981 17 Q CA 0.189 55.979 55.803 -0.021 0.000 0.905 17 Q CB 0.896 29.629 28.738 -0.008 0.000 1.186 17 Q HN 0.384 nan 8.270 nan 0.000 0.399 18 K N 1.809 122.179 120.400 -0.050 0.000 2.466 18 K HA 0.395 4.636 4.320 -0.133 0.000 0.260 18 K C -0.983 175.588 176.600 -0.048 0.000 1.011 18 K CA -0.903 55.351 56.287 -0.055 0.000 0.871 18 K CB 1.731 34.179 32.500 -0.087 0.000 1.404 18 K HN 0.442 nan 8.250 nan 0.000 0.450 19 N N 0.338 119.020 118.700 -0.031 0.000 2.477 19 N HA 0.246 4.906 4.740 -0.133 0.000 0.284 19 N C -1.644 173.862 175.510 -0.006 0.000 1.182 19 N CA -0.441 52.608 53.050 -0.003 0.000 0.949 19 N CB 1.051 39.547 38.487 0.014 0.000 1.204 19 N HN 0.445 nan 8.380 nan 0.000 0.526 20 D N -1.360 119.072 120.400 0.054 0.000 2.477 20 D HA 0.406 4.967 4.640 -0.133 0.000 0.234 20 D C 0.912 177.279 176.300 0.111 0.000 1.048 20 D CA -0.817 53.243 54.000 0.099 0.000 0.959 20 D CB 0.607 41.557 40.800 0.250 0.000 1.408 20 D HN 0.359 nan 8.370 nan 0.000 0.496 21 R N -0.127 120.444 120.500 0.118 0.000 2.117 21 R HA -0.144 4.116 4.340 -0.133 0.000 0.243 21 R C 2.039 178.389 176.300 0.084 0.000 1.143 21 R CA 2.485 58.641 56.100 0.093 0.000 0.968 21 R CB -1.920 28.439 30.300 0.100 0.000 0.863 21 R HN 0.641 nan 8.270 nan 0.000 0.444 22 T N -1.480 113.138 114.554 0.107 0.000 2.962 22 T HA 0.191 4.461 4.350 -0.133 0.000 0.270 22 T C 1.542 176.279 174.700 0.062 0.000 1.088 22 T CA 2.119 64.259 62.100 0.067 0.000 1.127 22 T CB -0.627 68.263 68.868 0.037 0.000 0.883 22 T HN 1.541 nan 8.240 nan 0.000 0.493 23 G N 0.025 108.878 108.800 0.089 0.000 2.160 23 G HA2 -0.254 3.626 3.960 -0.133 0.000 0.244 23 G HA3 -0.254 3.626 3.960 -0.133 0.000 0.244 23 G C 0.743 175.692 174.900 0.081 0.000 1.022 23 G CA 0.841 45.983 45.100 0.071 0.000 0.741 23 G HN 0.542 nan 8.290 nan 0.000 0.508 24 T N -0.331 114.305 114.554 0.136 0.000 2.983 24 T HA 0.466 4.736 4.350 -0.133 0.000 0.250 24 T C 1.597 176.402 174.700 0.175 0.000 1.037 24 T CA 1.669 63.860 62.100 0.152 0.000 1.142 24 T CB 0.034 69.009 68.868 0.178 0.000 0.876 24 T HN 2.201 nan 8.240 nan 0.000 0.455 25 G N 1.643 110.562 108.800 0.199 0.000 2.719 25 G HA2 0.083 3.963 3.960 -0.133 0.000 0.686 25 G HA3 0.083 3.963 3.960 -0.133 0.000 0.686 25 G C -0.256 174.656 174.900 0.019 0.000 1.201 25 G CA -0.562 44.586 45.100 0.080 0.000 0.768 25 G HN 0.746 nan 8.290 nan 0.000 0.629 26 T N -1.010 113.462 114.554 -0.136 0.000 2.906 26 T HA 0.772 5.042 4.350 -0.133 0.000 0.295 26 T C -0.165 174.459 174.700 -0.127 0.000 1.075 26 T CA -0.998 60.952 62.100 -0.250 0.000 1.005 26 T CB 2.193 70.713 68.868 -0.579 0.000 1.136 26 T HN 0.957 nan 8.240 nan 0.000 0.498 27 L N 1.953 123.121 121.223 -0.091 0.000 2.282 27 L HA 0.644 4.904 4.340 -0.133 0.000 0.288 27 L C -0.239 176.611 176.870 -0.033 0.000 1.033 27 L CA -0.537 54.275 54.840 -0.047 0.000 0.807 27 L CB 1.716 43.759 42.059 -0.028 0.000 1.209 27 L HN 0.809 nan 8.230 nan 0.000 0.423 28 S N 4.295 119.986 115.700 -0.015 0.000 2.536 28 S HA 0.718 5.108 4.470 -0.133 0.000 0.287 28 S C -0.555 174.076 174.600 0.052 0.000 1.101 28 S CA -0.596 57.623 58.200 0.032 0.000 0.950 28 S CB 2.304 65.513 63.200 0.016 0.000 1.056 28 S HN 0.536 nan 8.310 nan 0.000 0.481 29 I N -1.046 119.574 120.570 0.083 0.000 3.108 29 I HA 0.828 4.918 4.170 -0.133 0.000 0.312 29 I C -1.651 174.592 176.117 0.210 0.000 1.095 29 I CA -1.128 60.239 61.300 0.111 0.000 1.000 29 I CB 1.823 39.860 38.000 0.062 0.000 1.229 29 I HN 0.550 nan 8.210 nan 0.000 0.454 30 F N 2.105 122.074 119.950 0.032 0.000 2.536 30 F HA 0.760 5.207 4.527 -0.134 0.000 0.322 30 F C 0.142 175.962 175.800 0.035 0.000 1.144 30 F CA -0.098 57.921 58.000 0.032 0.000 0.924 30 F CB 1.385 40.402 39.000 0.027 0.000 1.181 30 F HN 0.989 nan 8.300 nan 0.000 0.438 31 G N 3.926 112.365 108.800 -0.602 0.000 3.402 31 G HA2 0.136 4.017 3.960 -0.133 0.000 0.686 31 G HA3 0.136 4.017 3.960 -0.133 0.000 0.686 31 G C -1.703 173.117 174.900 -0.133 0.000 0.983 31 G CA -0.247 44.547 45.100 -0.510 0.000 0.821 31 G HN 1.334 nan 8.290 nan 0.000 0.500 32 H N 0.551 119.470 119.070 -0.252 0.000 3.042 32 H HA 0.775 5.251 4.556 -0.133 0.000 0.346 32 H C -0.705 174.548 175.328 -0.124 0.000 1.294 32 H CA -0.231 55.761 56.048 -0.093 0.000 1.141 32 H CB 1.997 31.813 29.762 0.089 0.000 1.872 32 H HN 0.823 nan 8.280 nan 0.000 0.541 33 Q N 3.129 122.676 119.800 -0.422 0.000 2.340 33 Q HA 0.576 4.836 4.340 -0.133 0.000 0.276 33 Q C -1.736 174.135 176.000 -0.214 0.000 1.048 33 Q CA -0.843 54.817 55.803 -0.238 0.000 0.832 33 Q CB 1.949 30.517 28.738 -0.283 0.000 1.373 33 Q HN 0.667 nan 8.270 nan 0.000 0.409 34 M N 2.244 121.804 119.600 -0.067 0.000 2.572 34 M HA 0.580 4.980 4.480 -0.133 0.000 0.299 34 M C -1.035 175.007 176.300 -0.430 0.000 1.205 34 M CA -0.791 54.359 55.300 -0.249 0.000 0.876 34 M CB 2.878 35.358 32.600 -0.201 0.000 1.728 34 M HN 0.510 nan 8.290 nan 0.000 0.458 35 R N 1.646 121.778 120.500 -0.613 0.000 2.476 35 R HA 0.633 4.893 4.340 -0.133 0.000 0.305 35 R C -2.181 173.739 176.300 -0.633 0.000 0.965 35 R CA -0.328 55.481 56.100 -0.485 0.000 0.867 35 R CB 1.245 31.378 30.300 -0.279 0.000 1.176 35 R HN 0.588 nan 8.270 nan 0.000 0.447 36 F N 2.782 122.724 119.950 -0.014 0.000 2.402 36 F HA 0.311 4.758 4.527 -0.133 0.000 0.355 36 F C 0.408 176.231 175.800 0.038 0.000 1.123 36 F CA -0.819 57.198 58.000 0.028 0.000 1.021 36 F CB 1.592 40.636 39.000 0.072 0.000 1.160 36 F HN 0.491 nan 8.300 nan 0.000 0.451 37 N N 3.963 122.757 118.700 0.158 0.000 2.405 37 N HA 0.178 4.838 4.740 -0.133 0.000 0.260 37 N C 0.832 176.424 175.510 0.137 0.000 1.152 37 N CA -0.165 52.955 53.050 0.116 0.000 0.948 37 N CB 0.622 39.152 38.487 0.071 0.000 1.111 37 N HN 0.714 nan 8.380 nan 0.000 0.485 38 L N 2.448 123.747 121.223 0.126 0.000 2.465 38 L HA -0.076 4.184 4.340 -0.133 0.000 0.224 38 L C 1.972 178.927 176.870 0.142 0.000 1.145 38 L CA 0.554 55.469 54.840 0.126 0.000 0.834 38 L CB -0.177 41.915 42.059 0.054 0.000 0.944 38 L HN 0.669 nan 8.230 nan 0.000 0.451 39 Q N -0.158 119.706 119.800 0.106 0.000 2.432 39 Q HA -0.159 4.101 4.340 -0.133 0.000 0.205 39 Q C 1.575 177.637 176.000 0.102 0.000 0.945 39 Q CA 0.691 56.557 55.803 0.105 0.000 0.924 39 Q CB 0.137 28.921 28.738 0.076 0.000 1.016 39 Q HN 0.302 nan 8.270 nan 0.000 0.503 40 D N -0.842 119.619 120.400 0.102 0.000 2.219 40 D HA 0.051 4.611 4.640 -0.133 0.000 0.205 40 D C 0.210 176.572 176.300 0.103 0.000 0.970 40 D CA 1.235 55.291 54.000 0.094 0.000 0.851 40 D CB 0.255 41.113 40.800 0.097 0.000 0.943 40 D HN 0.282 nan 8.370 nan 0.000 0.488 41 G N -1.532 107.344 108.800 0.127 0.000 2.321 41 G HA2 0.099 3.979 3.960 -0.133 0.000 0.339 41 G HA3 0.099 3.979 3.960 -0.133 0.000 0.339 41 G C -1.462 173.528 174.900 0.149 0.000 1.518 41 G CA -0.763 44.420 45.100 0.138 0.000 0.994 41 G HN 0.096 nan 8.290 nan 0.000 0.668 42 F N 3.418 123.376 119.950 0.013 0.000 2.472 42 F HA 0.546 4.992 4.527 -0.134 0.000 0.364 42 F C -1.340 174.399 175.800 -0.101 0.000 1.090 42 F CA -2.005 55.969 58.000 -0.044 0.000 1.188 42 F CB 1.430 40.342 39.000 -0.147 0.000 1.105 42 F HN 0.191 nan 8.300 nan 0.000 0.536 43 P HA 0.070 nan 4.420 nan 0.000 0.237 43 P C -0.953 175.969 177.300 -0.630 0.000 1.788 43 P CA -0.021 62.704 63.100 -0.624 0.000 1.061 43 P CB 0.314 31.533 31.700 -0.801 0.000 1.967 44 L N 3.787 124.818 121.223 -0.320 0.000 2.287 44 L HA 0.240 4.500 4.340 -0.133 0.000 0.287 44 L C -0.027 176.758 176.870 -0.141 0.000 1.022 44 L CA -0.768 53.920 54.840 -0.253 0.000 0.814 44 L CB 1.630 43.531 42.059 -0.264 0.000 1.217 44 L HN -0.105 nan 8.230 nan 0.000 0.420 45 V N 4.558 124.335 119.914 -0.228 0.000 2.678 45 V HA -0.074 3.966 4.120 -0.133 0.000 0.304 45 V C 1.578 177.710 176.094 0.063 0.000 1.086 45 V CA 1.380 63.571 62.300 -0.182 0.000 1.246 45 V CB 0.473 32.041 31.823 -0.424 0.000 0.861 45 V HN 1.022 nan 8.190 nan 0.000 0.491 46 T N -0.410 114.199 114.554 0.091 0.000 3.014 46 T HA -0.057 4.213 4.350 -0.133 0.000 0.250 46 T C 1.409 176.186 174.700 0.128 0.000 1.060 46 T CA 0.541 62.706 62.100 0.108 0.000 1.040 46 T CB -0.097 68.829 68.868 0.098 0.000 0.971 46 T HN 0.777 nan 8.240 nan 0.000 0.497 47 T N 0.304 114.916 114.554 0.098 0.000 3.148 47 T HA 0.215 4.486 4.350 -0.133 0.000 0.253 47 T C 0.401 175.125 174.700 0.040 0.000 1.134 47 T CA -0.241 61.889 62.100 0.051 0.000 1.051 47 T CB -0.555 68.307 68.868 -0.011 0.000 0.959 47 T HN 0.796 nan 8.240 nan 0.000 0.525 48 K N 0.072 120.499 120.400 0.046 0.000 2.546 48 K HA 0.474 4.714 4.320 -0.133 0.000 0.264 48 K C -1.130 175.473 176.600 0.005 0.000 0.937 48 K CA -1.197 55.115 56.287 0.043 0.000 0.833 48 K CB 1.748 34.274 32.500 0.043 0.000 1.378 48 K HN -0.029 nan 8.250 nan 0.000 0.432 49 R N 2.044 122.535 120.500 -0.015 0.000 2.421 49 R HA 0.185 4.445 4.340 -0.133 0.000 0.305 49 R C -1.034 175.186 176.300 -0.134 0.000 1.039 49 R CA -0.067 55.989 56.100 -0.073 0.000 1.003 49 R CB 0.096 30.337 30.300 -0.098 0.000 0.959 49 R HN 0.704 nan 8.270 nan 0.000 0.427 50 C N 3.468 122.702 119.300 -0.110 0.000 2.486 50 C HA 0.549 4.929 4.460 -0.133 0.000 0.348 50 C C -0.710 173.995 174.990 -0.474 0.000 1.203 50 C CA -0.769 58.107 59.018 -0.236 0.000 1.911 50 C CB 1.436 29.074 27.740 -0.171 0.000 2.340 50 C HN 0.775 nan 8.230 nan 0.000 0.511 51 H N 1.348 120.390 119.070 -0.047 0.000 2.547 51 H HA 0.281 4.757 4.556 -0.133 0.000 0.342 51 H C 0.105 175.337 175.328 -0.161 0.000 1.048 51 H CA -0.483 55.527 56.048 -0.063 0.000 1.204 51 H CB 1.772 31.535 29.762 0.002 0.000 1.493 51 H HN 0.441 nan 8.280 nan 0.000 0.511 52 L N 2.833 123.990 121.223 -0.110 0.000 2.418 52 L HA 0.050 4.310 4.340 -0.133 0.000 0.218 52 L C 2.555 179.351 176.870 -0.123 0.000 1.125 52 L CA 1.019 55.721 54.840 -0.231 0.000 0.835 52 L CB -0.551 41.310 42.059 -0.330 0.000 0.953 52 L HN 0.516 nan 8.230 nan 0.000 0.454 53 R N -1.036 119.495 120.500 0.052 0.000 2.094 53 R HA -0.188 4.072 4.340 -0.133 0.000 0.239 53 R C 2.148 178.540 176.300 0.153 0.000 1.137 53 R CA 2.084 58.312 56.100 0.213 0.000 0.943 53 R CB -0.184 30.232 30.300 0.194 0.000 0.850 53 R HN 0.340 nan 8.270 nan 0.000 0.433 54 S N 0.528 116.296 115.700 0.112 0.000 2.383 54 S HA -0.071 4.319 4.470 -0.133 0.000 0.227 54 S C 1.916 176.594 174.600 0.131 0.000 1.026 54 S CA 1.192 59.504 58.200 0.187 0.000 0.981 54 S CB -0.175 63.201 63.200 0.293 0.000 0.818 54 S HN 0.305 nan 8.310 nan 0.000 0.472 55 I N 1.394 121.811 120.570 -0.255 0.000 2.127 55 I HA -0.216 3.874 4.170 -0.133 0.000 0.241 55 I C 2.083 178.067 176.117 -0.221 0.000 1.075 55 I CA 1.375 62.357 61.300 -0.530 0.000 1.334 55 I CB -0.522 36.972 38.000 -0.844 0.000 1.040 55 I HN 0.242 nan 8.210 nan 0.000 0.405 56 I N -0.033 120.408 120.570 -0.214 0.000 2.179 56 I HA -0.316 3.774 4.170 -0.133 0.000 0.242 56 I C 2.719 178.825 176.117 -0.019 0.000 1.088 56 I CA 1.368 62.527 61.300 -0.235 0.000 1.357 56 I CB -0.682 37.144 38.000 -0.289 0.000 1.051 56 I HN 0.291 nan 8.210 nan 0.000 0.409 57 H N 0.335 119.513 119.070 0.181 0.000 2.353 57 H HA -0.193 4.282 4.556 -0.134 0.000 0.300 57 H C 2.117 177.583 175.328 0.230 0.000 1.090 57 H CA 1.631 57.840 56.048 0.268 0.000 1.327 57 H CB -0.255 29.583 29.762 0.127 0.000 1.383 57 H HN 0.447 nan 8.280 nan 0.000 0.508 58 E N 0.413 120.733 120.200 0.200 0.000 2.077 58 E HA -0.149 4.122 4.350 -0.133 0.000 0.193 58 E C 2.234 178.681 176.600 -0.254 0.000 0.989 58 E CA 0.649 57.059 56.400 0.018 0.000 0.800 58 E CB -0.004 29.723 29.700 0.046 0.000 0.746 58 E HN 0.154 nan 8.360 nan 0.000 0.452 59 L N 0.773 121.913 121.223 -0.138 0.000 2.017 59 L HA -0.170 4.090 4.340 -0.133 0.000 0.208 59 L C 2.188 179.130 176.870 0.120 0.000 1.073 59 L CA 1.339 56.166 54.840 -0.022 0.000 0.745 59 L CB -0.611 41.432 42.059 -0.027 0.000 0.894 59 L HN 0.198 nan 8.230 nan 0.000 0.432 60 L N -1.369 119.939 121.223 0.142 0.000 2.079 60 L HA -0.234 4.027 4.340 -0.133 0.000 0.210 60 L C 2.262 179.196 176.870 0.107 0.000 1.081 60 L CA 1.809 56.757 54.840 0.179 0.000 0.752 60 L CB -1.698 40.504 42.059 0.239 0.000 0.896 60 L HN 0.624 nan 8.230 nan 0.000 0.433 61 W N -0.332 120.875 121.300 -0.154 0.000 2.379 61 W HA -0.235 4.354 4.660 -0.120 0.000 0.307 61 W C 2.383 178.869 176.519 -0.056 0.000 1.200 61 W CA 1.107 58.319 57.345 -0.221 0.000 1.297 61 W CB -0.458 28.937 29.460 -0.108 0.000 1.140 61 W HN 0.063 nan 8.180 nan 0.000 0.507 62 F N 0.748 120.620 119.950 -0.131 0.000 2.091 62 F HA -0.251 4.194 4.527 -0.136 0.000 0.299 62 F C 2.345 178.037 175.800 -0.180 0.000 1.103 62 F CA 1.613 59.330 58.000 -0.473 0.000 1.228 62 F CB -1.589 37.008 39.000 -0.672 0.000 0.984 62 F HN -0.110 nan 8.300 nan 0.000 0.477 63 L N -0.647 120.771 121.223 0.325 0.000 2.201 63 L HA -0.180 4.081 4.340 -0.133 0.000 0.212 63 L C 2.267 179.353 176.870 0.360 0.000 1.105 63 L CA 0.808 55.942 54.840 0.490 0.000 0.775 63 L CB -0.538 41.819 42.059 0.496 0.000 0.913 63 L HN 0.140 nan 8.230 nan 0.000 0.440 64 Q N -0.148 119.734 119.800 0.136 0.000 2.472 64 Q HA 0.015 4.275 4.340 -0.133 0.000 0.208 64 Q C 1.638 177.588 176.000 -0.083 0.000 0.958 64 Q CA 0.912 56.718 55.803 0.005 0.000 0.932 64 Q CB 0.181 28.887 28.738 -0.053 0.000 1.007 64 Q HN 0.581 nan 8.270 nan 0.000 0.508 65 G N 1.482 110.223 108.800 -0.098 0.000 2.143 65 G HA2 -0.232 3.648 3.960 -0.133 0.000 0.249 65 G HA3 -0.232 3.648 3.960 -0.133 0.000 0.249 65 G C -0.191 174.559 174.900 -0.249 0.000 0.981 65 G CA 0.273 45.293 45.100 -0.133 0.000 0.665 65 G HN 0.338 nan 8.290 nan 0.000 0.528 66 D N 0.600 120.769 120.400 -0.385 0.000 2.351 66 D HA 0.516 5.076 4.640 -0.133 0.000 0.251 66 D C 1.646 177.523 176.300 -0.705 0.000 1.137 66 D CA 0.828 54.578 54.000 -0.415 0.000 0.879 66 D CB 0.977 41.559 40.800 -0.363 0.000 1.181 66 D HN 0.347 nan 8.370 nan 0.000 0.448 67 T N -0.041 114.317 114.554 -0.326 0.000 3.091 67 T HA 0.181 4.451 4.350 -0.133 0.000 0.277 67 T C 0.441 175.209 174.700 0.113 0.000 0.996 67 T CA -0.650 61.294 62.100 -0.260 0.000 0.897 67 T CB -0.303 68.416 68.868 -0.249 0.000 1.109 67 T HN 0.235 nan 8.240 nan 0.000 0.534 68 N N 1.492 120.313 118.700 0.200 0.000 2.479 68 N HA 0.422 5.082 4.740 -0.133 0.000 0.285 68 N C 1.240 176.943 175.510 0.323 0.000 1.075 68 N CA -0.761 52.415 53.050 0.210 0.000 0.967 68 N CB 0.959 39.518 38.487 0.120 0.000 1.137 68 N HN 0.387 nan 8.380 nan 0.000 0.472 69 I N 1.069 121.672 120.570 0.053 0.000 3.291 69 I HA 0.140 4.230 4.170 -0.133 0.000 0.279 69 I C 1.570 177.464 176.117 -0.372 0.000 1.294 69 I CA 0.291 61.422 61.300 -0.281 0.000 1.428 69 I CB -0.286 37.459 38.000 -0.424 0.000 1.070 69 I HN 0.477 nan 8.210 nan 0.000 0.478 70 A N 2.211 124.956 122.820 -0.124 0.000 1.909 70 A HA -0.351 3.890 4.320 -0.133 0.000 0.221 70 A C 2.320 179.885 177.584 -0.031 0.000 1.223 70 A CA 2.504 54.515 52.037 -0.042 0.000 0.658 70 A CB -1.468 17.567 19.000 0.058 0.000 0.831 70 A HN 0.753 nan 8.150 nan 0.000 0.462 71 Y N 0.362 120.627 120.300 -0.058 0.000 2.224 71 Y HA -0.149 4.324 4.550 -0.128 0.000 0.289 71 Y C 1.961 177.741 175.900 -0.199 0.000 1.146 71 Y CA 1.879 59.948 58.100 -0.051 0.000 1.182 71 Y CB -0.257 38.274 38.460 0.118 0.000 0.983 71 Y HN 0.237 nan 8.280 nan 0.000 0.524 72 L N -0.778 120.194 121.223 -0.418 0.000 2.046 72 L HA -0.250 4.010 4.340 -0.133 0.000 0.208 72 L C 2.430 179.105 176.870 -0.325 0.000 1.077 72 L CA 1.321 55.859 54.840 -0.503 0.000 0.747 72 L CB -0.804 40.917 42.059 -0.564 0.000 0.896 72 L HN 0.299 nan 8.230 nan 0.000 0.432 73 H N 0.300 119.193 119.070 -0.295 0.000 2.387 73 H HA -0.144 4.334 4.556 -0.131 0.000 0.299 73 H C 2.131 177.298 175.328 -0.269 0.000 1.090 73 H CA 1.081 56.994 56.048 -0.225 0.000 1.332 73 H CB -0.227 29.455 29.762 -0.134 0.000 1.386 73 H HN 0.392 nan 8.280 nan 0.000 0.516 74 E N 0.117 120.203 120.200 -0.190 0.000 2.219 74 E HA -0.171 4.099 4.350 -0.133 0.000 0.198 74 E C 0.556 176.946 176.600 -0.350 0.000 0.998 74 E CA 1.254 57.507 56.400 -0.246 0.000 0.818 74 E CB -0.130 29.412 29.700 -0.263 0.000 0.741 74 E HN 0.561 nan 8.360 nan 0.000 0.477 75 N N 0.256 118.647 118.700 -0.516 0.000 2.282 75 N HA 0.081 4.741 4.740 -0.133 0.000 0.240 75 N C -0.753 174.505 175.510 -0.419 0.000 1.182 75 N CA -0.111 52.568 53.050 -0.618 0.000 0.874 75 N CB 0.403 38.114 38.487 -1.293 0.000 1.126 75 N HN 0.084 nan 8.380 nan 0.000 0.516 76 N N 0.540 119.079 118.700 -0.268 0.000 2.714 76 N HA -0.191 4.469 4.740 -0.133 0.000 0.252 76 N C -1.296 174.134 175.510 -0.134 0.000 1.014 76 N CA -0.072 52.874 53.050 -0.174 0.000 0.735 76 N CB -0.439 37.957 38.487 -0.153 0.000 0.924 76 N HN -0.059 nan 8.380 nan 0.000 0.540 77 V N 1.803 121.642 119.914 -0.126 0.000 2.347 77 V HA 0.245 4.286 4.120 -0.133 0.000 0.280 77 V C 1.242 177.343 176.094 0.011 0.000 1.021 77 V CA 0.241 62.502 62.300 -0.065 0.000 0.847 77 V CB 1.360 33.122 31.823 -0.100 0.000 0.990 77 V HN 0.457 nan 8.190 nan 0.000 0.444 78 T N 1.056 115.625 114.554 0.025 0.000 3.132 78 T HA 0.141 4.412 4.350 -0.133 0.000 0.274 78 T C 1.442 176.171 174.700 0.048 0.000 1.011 78 T CA 0.290 62.430 62.100 0.068 0.000 0.899 78 T CB -0.241 68.640 68.868 0.022 0.000 1.089 78 T HN 0.587 nan 8.240 nan 0.000 0.543 79 I N -3.035 117.529 120.570 -0.009 0.000 2.530 79 I HA 0.118 4.209 4.170 -0.133 0.000 0.257 79 I C 1.449 177.455 176.117 -0.185 0.000 1.179 79 I CA 0.925 62.139 61.300 -0.144 0.000 1.440 79 I CB -0.456 37.370 38.000 -0.290 0.000 1.087 79 I HN 0.216 nan 8.210 nan 0.000 0.440 80 W N 1.371 122.681 121.300 0.018 0.000 3.127 80 W HA 0.182 4.767 4.660 -0.124 0.000 0.344 80 W C 1.575 178.207 176.519 0.187 0.000 1.151 80 W CA -0.458 56.960 57.345 0.121 0.000 1.765 80 W CB 0.159 29.614 29.460 -0.009 0.000 1.085 80 W HN 0.039 nan 8.180 nan 0.000 0.596 81 D N 0.785 121.365 120.400 0.300 0.000 2.123 81 D HA -0.209 4.352 4.640 -0.133 0.000 0.196 81 D C 1.468 177.872 176.300 0.172 0.000 0.992 81 D CA 1.534 55.672 54.000 0.231 0.000 0.833 81 D CB -0.193 40.705 40.800 0.164 0.000 0.954 81 D HN 0.316 nan 8.370 nan 0.000 0.455 82 E N -1.377 118.887 120.200 0.107 0.000 2.478 82 E HA -0.103 4.167 4.350 -0.133 0.000 0.198 82 E C 1.191 177.659 176.600 -0.220 0.000 1.046 82 E CA 0.283 56.616 56.400 -0.112 0.000 0.870 82 E CB 0.012 29.549 29.700 -0.273 0.000 0.818 82 E HN 0.471 nan 8.360 nan 0.000 0.527 83 W N 0.303 121.709 121.300 0.178 0.000 2.915 83 W HA 0.324 4.904 4.660 -0.133 0.000 0.276 83 W C 0.771 177.410 176.519 0.201 0.000 1.215 83 W CA -0.315 57.167 57.345 0.229 0.000 1.514 83 W CB 0.454 30.158 29.460 0.407 0.000 1.017 83 W HN -0.163 nan 8.180 nan 0.000 0.598 84 A N 1.901 124.945 122.820 0.373 0.000 2.386 84 A HA 0.299 4.539 4.320 -0.133 0.000 0.248 84 A C 0.276 177.950 177.584 0.150 0.000 1.082 84 A CA -0.031 52.148 52.037 0.236 0.000 0.789 84 A CB -0.029 19.082 19.000 0.185 0.000 1.025 84 A HN 0.212 nan 8.150 nan 0.000 0.490 85 D N 0.063 120.532 120.400 0.115 0.000 2.478 85 D HA 0.044 4.604 4.640 -0.133 0.000 0.274 85 D C 0.902 177.241 176.300 0.065 0.000 1.234 85 D CA 0.035 54.081 54.000 0.078 0.000 1.069 85 D CB 0.092 40.930 40.800 0.064 0.000 1.113 85 D HN 0.624 nan 8.370 nan 0.000 0.571 86 E N -0.813 119.415 120.200 0.047 0.000 2.085 86 E HA -0.242 4.028 4.350 -0.133 0.000 0.194 86 E C 1.029 177.657 176.600 0.046 0.000 0.994 86 E CA 1.141 57.567 56.400 0.042 0.000 0.801 86 E CB -0.154 29.564 29.700 0.030 0.000 0.743 86 E HN 0.422 nan 8.360 nan 0.000 0.453 87 N N -0.890 117.836 118.700 0.043 0.000 2.521 87 N HA 0.043 4.703 4.740 -0.133 0.000 0.188 87 N C 0.612 176.150 175.510 0.048 0.000 1.146 87 N CA 0.810 53.885 53.050 0.041 0.000 0.893 87 N CB 0.746 39.252 38.487 0.032 0.000 0.975 87 N HN 0.325 nan 8.380 nan 0.000 0.451 88 G N -0.414 108.420 108.800 0.057 0.000 2.141 88 G HA2 -0.236 3.644 3.960 -0.133 0.000 0.242 88 G HA3 -0.236 3.644 3.960 -0.133 0.000 0.242 88 G C -0.599 174.335 174.900 0.056 0.000 0.982 88 G CA -0.217 44.912 45.100 0.048 0.000 0.662 88 G HN 0.275 nan 8.290 nan 0.000 0.527 89 D N -0.385 120.052 120.400 0.062 0.000 2.264 89 D HA 0.528 5.088 4.640 -0.133 0.000 0.249 89 D C 1.397 177.742 176.300 0.073 0.000 1.070 89 D CA -0.226 53.808 54.000 0.057 0.000 0.912 89 D CB 1.416 42.236 40.800 0.034 0.000 1.193 89 D HN 0.137 nan 8.370 nan 0.000 0.427 90 L N 0.944 122.195 121.223 0.047 0.000 2.766 90 L HA 0.247 4.507 4.340 -0.133 0.000 0.242 90 L C 1.219 178.081 176.870 -0.014 0.000 1.136 90 L CA 0.005 54.870 54.840 0.041 0.000 0.933 90 L CB 0.176 42.209 42.059 -0.043 0.000 1.241 90 L HN 0.638 nan 8.230 nan 0.000 0.522 91 G N 1.610 110.390 108.800 -0.034 0.000 2.741 91 G HA2 -0.202 3.678 3.960 -0.133 0.000 0.222 91 G HA3 -0.202 3.678 3.960 -0.133 0.000 0.222 91 G C -2.517 172.306 174.900 -0.128 0.000 1.364 91 G CA -0.484 44.575 45.100 -0.070 0.000 0.866 91 G HN 0.025 nan 8.290 nan 0.000 0.555 92 P HA 0.339 nan 4.420 nan 0.000 0.226 92 P C 0.958 178.109 177.300 -0.249 0.000 1.783 92 P CA 0.460 63.448 63.100 -0.187 0.000 0.980 92 P CB -0.314 31.276 31.700 -0.183 0.000 1.967 93 V N -1.283 118.460 119.914 -0.285 0.000 3.698 93 V HA 0.050 4.090 4.120 -0.133 0.000 0.280 93 V C 1.555 177.407 176.094 -0.404 0.000 0.995 93 V CA -0.236 61.819 62.300 -0.407 0.000 1.000 93 V CB -1.042 30.519 31.823 -0.437 0.000 1.248 93 V HN 0.104 nan 8.190 nan 0.000 0.429 94 Y N 1.482 121.562 120.300 -0.366 0.000 1.987 94 Y HA -0.339 4.129 4.550 -0.136 0.000 0.222 94 Y C 2.735 178.166 175.900 -0.783 0.000 1.222 94 Y CA 2.974 60.685 58.100 -0.648 0.000 1.007 94 Y CB -1.897 35.863 38.460 -1.168 0.000 0.811 94 Y HN 0.774 nan 8.280 nan 0.000 0.530 95 G N -1.093 107.351 108.800 -0.593 0.000 2.440 95 G HA2 -0.346 3.534 3.960 -0.133 0.000 0.218 95 G HA3 -0.346 3.534 3.960 -0.133 0.000 0.218 95 G C 1.621 176.419 174.900 -0.169 0.000 1.154 95 G CA 1.469 46.296 45.100 -0.456 0.000 0.767 95 G HN 0.337 nan 8.290 nan 0.000 0.552 96 K N 0.229 120.517 120.400 -0.187 0.000 2.057 96 K HA -0.050 4.190 4.320 -0.133 0.000 0.207 96 K C 2.599 179.235 176.600 0.060 0.000 1.049 96 K CA 1.242 57.482 56.287 -0.077 0.000 0.931 96 K CB -0.256 32.167 32.500 -0.128 0.000 0.714 96 K HN 0.210 nan 8.250 nan 0.000 0.440 97 Q N -0.835 119.018 119.800 0.089 0.000 2.123 97 Q HA -0.107 4.153 4.340 -0.133 0.000 0.199 97 Q C 1.976 178.302 176.000 0.543 0.000 0.966 97 Q CA 1.199 57.181 55.803 0.298 0.000 0.845 97 Q CB -0.465 28.440 28.738 0.278 0.000 0.907 97 Q HN 0.408 nan 8.270 nan 0.000 0.439 98 W N 1.171 122.598 121.300 0.212 0.000 2.363 98 W HA -0.096 4.477 4.660 -0.145 0.000 0.296 98 W C 1.926 178.569 176.519 0.207 0.000 1.212 98 W CA 0.786 58.275 57.345 0.239 0.000 1.260 98 W CB -0.151 29.461 29.460 0.253 0.000 1.131 98 W HN 0.129 nan 8.180 nan 0.000 0.530 99 R N -1.454 119.283 120.500 0.395 0.000 2.344 99 R HA 0.367 4.627 4.340 -0.133 0.000 0.209 99 R C 0.452 176.861 176.300 0.182 0.000 0.886 99 R CA 0.843 57.088 56.100 0.242 0.000 1.040 99 R CB 0.106 30.483 30.300 0.129 0.000 1.114 99 R HN -0.014 nan 8.270 nan 0.000 0.547 100 A N 0.191 123.146 122.820 0.224 0.000 3.368 100 A HA 0.098 4.339 4.320 -0.133 0.000 0.211 100 A C -1.079 176.719 177.584 0.356 0.000 1.004 100 A CA -0.661 51.525 52.037 0.248 0.000 1.059 100 A CB -0.232 18.817 19.000 0.082 0.000 1.298 100 A HN 0.300 nan 8.150 nan 0.000 0.613 101 W N 3.451 124.834 121.300 0.139 0.000 2.489 101 W HA 0.263 4.829 4.660 -0.155 0.000 0.327 101 W C -2.902 173.631 176.519 0.023 0.000 1.436 101 W CA -1.291 56.104 57.345 0.083 0.000 1.315 101 W CB 0.621 30.118 29.460 0.062 0.000 1.373 101 W HN 0.306 nan 8.180 nan 0.000 0.557 102 P HA 0.052 nan 4.420 nan 0.000 0.282 102 P C 0.151 177.451 177.300 -0.001 0.000 1.262 102 P CA 0.174 63.173 63.100 -0.169 0.000 0.773 102 P CB 0.999 32.583 31.700 -0.194 0.000 0.879 103 T N 1.165 115.718 114.554 -0.002 0.000 2.788 103 T HA 0.285 4.555 4.350 -0.133 0.000 0.287 103 T C -1.586 173.111 174.700 -0.004 0.000 1.007 103 T CA -1.534 60.611 62.100 0.075 0.000 1.005 103 T CB -0.301 68.585 68.868 0.030 0.000 1.012 103 T HN 0.158 nan 8.240 nan 0.000 0.530 104 P HA 0.056 nan 4.420 nan 0.000 0.226 104 P C 0.384 177.674 177.300 -0.017 0.000 1.153 104 P CA 0.695 63.794 63.100 -0.003 0.000 0.777 104 P CB -0.109 31.599 31.700 0.014 0.000 0.794 105 D N -1.865 118.524 120.400 -0.018 0.000 2.525 105 D HA 0.267 4.827 4.640 -0.133 0.000 0.229 105 D C 1.158 177.439 176.300 -0.031 0.000 1.202 105 D CA -0.386 53.603 54.000 -0.018 0.000 0.828 105 D CB -0.843 39.952 40.800 -0.008 0.000 1.008 105 D HN 0.115 nan 8.370 nan 0.000 0.493 106 G N 0.288 109.050 108.800 -0.063 0.000 2.143 106 G HA2 -0.338 3.542 3.960 -0.133 0.000 0.248 106 G HA3 -0.338 3.542 3.960 -0.133 0.000 0.248 106 G C 0.294 175.138 174.900 -0.093 0.000 0.991 106 G CA -0.072 44.987 45.100 -0.069 0.000 0.689 106 G HN 0.480 nan 8.290 nan 0.000 0.522 107 R N -0.893 119.521 120.500 -0.142 0.000 2.608 107 R HA 0.743 5.003 4.340 -0.133 0.000 0.255 107 R C -0.384 175.692 176.300 -0.374 0.000 1.086 107 R CA -0.657 55.380 56.100 -0.104 0.000 1.125 107 R CB 0.653 30.942 30.300 -0.020 0.000 1.193 107 R HN 0.457 nan 8.270 nan 0.000 0.553 108 H N -0.107 119.007 119.070 0.073 0.000 2.667 108 H HA 0.375 4.934 4.556 0.004 0.000 0.353 108 H C -0.816 174.574 175.328 0.103 0.000 1.072 108 H CA -0.602 55.507 56.048 0.101 0.000 1.214 108 H CB 1.369 31.172 29.762 0.069 0.000 1.600 108 H HN 0.149 nan 8.280 nan 0.000 0.527 109 I N 2.084 122.793 120.570 0.232 0.000 2.339 109 I HA 0.105 4.195 4.170 -0.133 0.000 0.290 109 I C 0.075 176.300 176.117 0.179 0.000 0.994 109 I CA -0.674 60.713 61.300 0.146 0.000 1.191 109 I CB 1.317 39.344 38.000 0.045 0.000 1.343 109 I HN 0.662 nan 8.210 nan 0.000 0.458 110 D N 6.135 126.617 120.400 0.137 0.000 2.441 110 D HA 0.173 4.733 4.640 -0.133 0.000 0.221 110 D C 0.952 177.335 176.300 0.138 0.000 1.156 110 D CA -0.095 53.996 54.000 0.152 0.000 0.896 110 D CB 0.870 41.743 40.800 0.122 0.000 1.028 110 D HN 0.455 nan 8.370 nan 0.000 0.509 111 Q N 2.723 122.610 119.800 0.145 0.000 2.167 111 Q HA -0.097 4.164 4.340 -0.133 0.000 0.202 111 Q C 1.659 177.707 176.000 0.079 0.000 0.970 111 Q CA 0.652 56.493 55.803 0.062 0.000 0.855 111 Q CB 0.482 29.229 28.738 0.014 0.000 0.911 111 Q HN 0.588 nan 8.270 nan 0.000 0.438 112 I N 0.590 121.272 120.570 0.186 0.000 2.142 112 I HA -0.211 3.880 4.170 -0.133 0.000 0.240 112 I C 2.154 178.382 176.117 0.185 0.000 1.078 112 I CA 1.521 62.951 61.300 0.216 0.000 1.343 112 I CB -1.441 36.816 38.000 0.428 0.000 1.046 112 I HN 0.169 nan 8.210 nan 0.000 0.405 113 T N 0.723 115.444 114.554 0.278 0.000 2.788 113 T HA -0.142 4.128 4.350 -0.133 0.000 0.268 113 T C 1.908 176.663 174.700 0.092 0.000 1.044 113 T CA 1.929 64.155 62.100 0.210 0.000 1.139 113 T CB -0.294 68.716 68.868 0.236 0.000 0.867 113 T HN 0.360 nan 8.240 nan 0.000 0.454 114 T N 1.658 116.254 114.554 0.070 0.000 2.684 114 T HA -0.083 4.187 4.350 -0.133 0.000 0.267 114 T C 2.135 176.832 174.700 -0.005 0.000 1.036 114 T CA 1.004 63.117 62.100 0.022 0.000 1.148 114 T CB -0.543 68.326 68.868 0.002 0.000 0.863 114 T HN 0.142 nan 8.240 nan 0.000 0.436 115 V N 1.148 121.053 119.914 -0.015 0.000 2.427 115 V HA -0.087 3.953 4.120 -0.133 0.000 0.248 115 V C 2.458 178.487 176.094 -0.108 0.000 1.051 115 V CA 1.311 63.578 62.300 -0.056 0.000 1.048 115 V CB -0.595 31.197 31.823 -0.052 0.000 0.666 115 V HN 0.394 nan 8.190 nan 0.000 0.456 116 L N 0.082 121.248 121.223 -0.095 0.000 2.012 116 L HA -0.249 4.012 4.340 -0.133 0.000 0.210 116 L C 2.446 179.279 176.870 -0.061 0.000 1.073 116 L CA 2.246 57.025 54.840 -0.101 0.000 0.748 116 L CB -0.774 41.238 42.059 -0.077 0.000 0.891 116 L HN 0.444 nan 8.230 nan 0.000 0.431 117 N N -0.583 118.101 118.700 -0.026 0.000 2.104 117 N HA -0.254 4.406 4.740 -0.133 0.000 0.190 117 N C 1.883 177.377 175.510 -0.027 0.000 1.024 117 N CA 1.458 54.498 53.050 -0.016 0.000 0.853 117 N CB 0.063 38.551 38.487 0.001 0.000 1.008 117 N HN 0.472 nan 8.380 nan 0.000 0.424 118 Q N 0.350 120.130 119.800 -0.032 0.000 2.084 118 Q HA -0.089 4.171 4.340 -0.133 0.000 0.202 118 Q C 2.307 178.281 176.000 -0.042 0.000 0.978 118 Q CA 1.062 56.846 55.803 -0.032 0.000 0.844 118 Q CB -0.019 28.705 28.738 -0.023 0.000 0.898 118 Q HN 0.429 nan 8.270 nan 0.000 0.426 119 L N 0.424 121.606 121.223 -0.068 0.000 2.141 119 L HA -0.195 4.065 4.340 -0.133 0.000 0.209 119 L C 2.223 179.058 176.870 -0.058 0.000 1.094 119 L CA 1.194 55.988 54.840 -0.076 0.000 0.763 119 L CB -0.189 41.790 42.059 -0.134 0.000 0.908 119 L HN 0.130 nan 8.230 nan 0.000 0.437 120 K N -0.430 119.939 120.400 -0.052 0.000 2.044 120 K HA -0.037 4.203 4.320 -0.133 0.000 0.204 120 K C 1.734 178.316 176.600 -0.030 0.000 1.049 120 K CA 1.097 57.361 56.287 -0.037 0.000 0.945 120 K CB -0.002 32.480 32.500 -0.031 0.000 0.724 120 K HN 0.274 nan 8.250 nan 0.000 0.440 121 N N 0.269 118.953 118.700 -0.027 0.000 2.388 121 N HA -0.068 4.593 4.740 -0.133 0.000 0.176 121 N C -0.137 175.358 175.510 -0.024 0.000 1.062 121 N CA 0.788 53.825 53.050 -0.022 0.000 0.895 121 N CB 0.564 39.041 38.487 -0.016 0.000 1.018 121 N HN 0.070 nan 8.380 nan 0.000 0.456 122 D N 0.228 120.611 120.400 -0.028 0.000 2.879 122 D HA 0.170 4.730 4.640 -0.133 0.000 0.351 122 D C -1.891 174.387 176.300 -0.037 0.000 1.239 122 D CA -1.655 52.328 54.000 -0.029 0.000 0.771 122 D CB 0.793 41.579 40.800 -0.023 0.000 1.176 122 D HN -0.011 nan 8.370 nan 0.000 0.496 123 P HA -0.064 nan 4.420 nan 0.000 0.222 123 P C 0.511 177.757 177.300 -0.089 0.000 1.147 123 P CA 0.703 63.767 63.100 -0.061 0.000 0.790 123 P CB 0.517 32.180 31.700 -0.063 0.000 0.780 124 D N -0.282 120.069 120.400 -0.082 0.000 2.363 124 D HA -0.027 4.533 4.640 -0.133 0.000 0.220 124 D C 0.925 177.187 176.300 -0.064 0.000 0.994 124 D CA 0.494 54.435 54.000 -0.098 0.000 0.890 124 D CB -0.280 40.477 40.800 -0.071 0.000 0.906 124 D HN 0.145 nan 8.370 nan 0.000 0.530 125 S N 0.368 116.046 115.700 -0.036 0.000 2.558 125 S HA -0.000 4.390 4.470 -0.133 0.000 0.288 125 S C 1.060 175.670 174.600 0.016 0.000 1.318 125 S CA -0.182 58.012 58.200 -0.010 0.000 1.056 125 S CB 0.659 63.856 63.200 -0.004 0.000 0.853 125 S HN 0.076 nan 8.310 nan 0.000 0.505 126 R N 1.849 122.366 120.500 0.027 0.000 2.388 126 R HA 0.156 4.416 4.340 -0.133 0.000 0.247 126 R C 0.639 176.967 176.300 0.047 0.000 0.931 126 R CA 0.090 56.226 56.100 0.059 0.000 1.082 126 R CB 0.084 30.414 30.300 0.050 0.000 1.135 126 R HN 0.661 nan 8.270 nan 0.000 0.525 127 R N -0.144 120.374 120.500 0.029 0.000 2.734 127 R HA 0.284 4.544 4.340 -0.133 0.000 0.395 127 R C -0.621 175.688 176.300 0.015 0.000 1.096 127 R CA -0.285 55.821 56.100 0.009 0.000 1.071 127 R CB -0.089 30.199 30.300 -0.021 0.000 1.348 127 R HN -0.002 nan 8.270 nan 0.000 0.600 128 I N 2.113 122.721 120.570 0.064 0.000 2.243 128 I HA 0.285 4.375 4.170 -0.133 0.000 0.297 128 I C -0.336 175.855 176.117 0.123 0.000 1.161 128 I CA -0.096 61.264 61.300 0.100 0.000 1.298 128 I CB 0.191 38.287 38.000 0.159 0.000 1.475 128 I HN 0.288 nan 8.210 nan 0.000 0.561 129 I N 5.429 126.006 120.570 0.012 0.000 2.582 129 I HA 0.437 4.527 4.170 -0.133 0.000 0.292 129 I C -0.665 175.321 176.117 -0.218 0.000 1.066 129 I CA -0.890 60.363 61.300 -0.078 0.000 1.053 129 I CB 2.798 40.762 38.000 -0.060 0.000 1.241 129 I HN 0.021 nan 8.210 nan 0.000 0.421 130 V N 4.034 123.650 119.914 -0.497 0.000 2.495 130 V HA 0.483 4.523 4.120 -0.133 0.000 0.298 130 V C -0.270 175.619 176.094 -0.342 0.000 1.031 130 V CA -0.472 61.462 62.300 -0.611 0.000 0.871 130 V CB 1.808 32.870 31.823 -1.270 0.000 0.988 130 V HN 0.739 nan 8.190 nan 0.000 0.432 131 S N 2.823 118.507 115.700 -0.027 0.000 2.502 131 S HA 0.708 5.098 4.470 -0.133 0.000 0.304 131 S C 0.606 175.548 174.600 0.569 0.000 1.097 131 S CA 0.194 58.570 58.200 0.293 0.000 1.045 131 S CB 1.851 65.157 63.200 0.176 0.000 1.019 131 S HN 0.975 nan 8.310 nan 0.000 0.481 132 A N 4.374 127.601 122.820 0.678 0.000 2.267 132 A HA 0.232 4.472 4.320 -0.133 0.000 0.213 132 A C 0.614 178.448 177.584 0.417 0.000 1.192 132 A CA -0.399 51.991 52.037 0.590 0.000 0.851 132 A CB -0.038 19.306 19.000 0.573 0.000 0.881 132 A HN 0.865 nan 8.150 nan 0.000 0.494 133 W N 2.160 123.678 121.300 0.362 0.000 1.836 133 W HA 0.207 4.789 4.660 -0.130 0.000 0.449 133 W C -0.359 176.283 176.519 0.207 0.000 0.787 133 W CA -0.484 56.995 57.345 0.223 0.000 1.729 133 W CB -0.482 29.104 29.460 0.211 0.000 1.802 133 W HN 0.396 nan 8.180 nan 0.000 0.257 134 N N 2.621 121.152 118.700 -0.283 0.000 2.521 134 N HA 0.071 4.731 4.740 -0.133 0.000 0.236 134 N C 1.044 176.252 175.510 -0.504 0.000 1.067 134 N CA -0.300 52.391 53.050 -0.598 0.000 0.939 134 N CB 0.947 38.714 38.487 -1.200 0.000 1.201 134 N HN 0.032 nan 8.380 nan 0.000 0.511 135 V N 3.151 122.901 119.914 -0.275 0.000 2.324 135 V HA -0.214 3.826 4.120 -0.133 0.000 0.250 135 V C 2.290 178.258 176.094 -0.210 0.000 1.060 135 V CA 2.247 64.413 62.300 -0.223 0.000 1.042 135 V CB -0.748 31.094 31.823 0.032 0.000 0.650 135 V HN 0.832 nan 8.190 nan 0.000 0.450 136 G N -1.120 107.567 108.800 -0.188 0.000 2.598 136 G HA2 -0.120 3.761 3.960 -0.133 0.000 0.215 136 G HA3 -0.120 3.761 3.960 -0.133 0.000 0.215 136 G C 1.216 175.987 174.900 -0.216 0.000 1.131 136 G CA 0.462 45.462 45.100 -0.166 0.000 0.785 136 G HN 0.611 nan 8.290 nan 0.000 0.539 137 E N -0.580 119.436 120.200 -0.307 0.000 2.601 137 E HA 0.149 4.419 4.350 -0.133 0.000 0.219 137 E C 1.516 177.943 176.600 -0.288 0.000 0.964 137 E CA -0.529 55.697 56.400 -0.290 0.000 1.050 137 E CB 0.352 29.847 29.700 -0.342 0.000 1.068 137 E HN 0.126 nan 8.360 nan 0.000 0.496 138 L N 2.531 123.553 121.223 -0.336 0.000 2.043 138 L HA -0.211 4.049 4.340 -0.133 0.000 0.212 138 L C 2.012 178.762 176.870 -0.200 0.000 1.075 138 L CA 2.099 56.733 54.840 -0.344 0.000 0.752 138 L CB -0.813 41.007 42.059 -0.398 0.000 0.891 138 L HN 0.267 nan 8.230 nan 0.000 0.432 139 D N -1.394 118.919 120.400 -0.144 0.000 2.371 139 D HA -0.171 4.389 4.640 -0.133 0.000 0.221 139 D C 1.559 177.817 176.300 -0.070 0.000 0.986 139 D CA 0.768 54.720 54.000 -0.080 0.000 0.899 139 D CB -0.208 40.558 40.800 -0.057 0.000 0.902 139 D HN 0.328 nan 8.370 nan 0.000 0.530 140 K N -0.748 119.591 120.400 -0.103 0.000 2.352 140 K HA 0.207 4.447 4.320 -0.133 0.000 0.194 140 K C 0.767 177.320 176.600 -0.079 0.000 1.038 140 K CA -0.022 56.214 56.287 -0.085 0.000 1.023 140 K CB 0.383 32.819 32.500 -0.106 0.000 0.840 140 K HN 0.181 nan 8.250 nan 0.000 0.519 141 M N 0.325 119.862 119.600 -0.106 0.000 2.250 141 M HA 0.175 4.575 4.480 -0.133 0.000 0.344 141 M C 1.258 177.557 176.300 -0.002 0.000 1.150 141 M CA -0.276 54.966 55.300 -0.097 0.000 1.147 141 M CB 1.359 33.850 32.600 -0.182 0.000 1.498 141 M HN 0.028 nan 8.290 nan 0.000 0.461 142 A N 3.316 126.172 122.820 0.059 0.000 1.940 142 A HA 0.007 4.247 4.320 -0.133 0.000 0.219 142 A C 0.691 178.428 177.584 0.257 0.000 1.176 142 A CA 1.458 53.629 52.037 0.225 0.000 0.631 142 A CB -0.141 19.067 19.000 0.348 0.000 0.814 142 A HN 0.779 nan 8.150 nan 0.000 0.446 143 L N -3.089 118.176 121.223 0.071 0.000 2.472 143 L HA 0.739 4.999 4.340 -0.133 0.000 0.260 143 L C -0.352 176.465 176.870 -0.087 0.000 0.963 143 L CA -0.684 54.137 54.840 -0.032 0.000 0.829 143 L CB 1.671 43.500 42.059 -0.384 0.000 1.348 143 L HN 0.189 nan 8.230 nan 0.000 0.408 144 A N 4.415 127.208 122.820 -0.045 0.000 2.462 144 A HA 0.582 4.822 4.320 -0.133 0.000 0.243 144 A C -2.413 175.177 177.584 0.010 0.000 1.076 144 A CA -1.010 50.964 52.037 -0.106 0.000 0.773 144 A CB -0.688 18.300 19.000 -0.019 0.000 1.010 144 A HN 0.597 nan 8.150 nan 0.000 0.493 145 P HA 0.120 nan 4.420 nan 0.000 0.265 145 P C 0.223 177.754 177.300 0.384 0.000 1.193 145 P CA -0.228 62.860 63.100 -0.020 0.000 0.765 145 P CB 0.486 32.198 31.700 0.019 0.000 0.823 146 C N 1.125 120.679 119.300 0.423 0.000 2.541 146 C HA -0.001 4.379 4.460 -0.133 0.000 0.284 146 C C 1.264 176.539 174.990 0.476 0.000 1.341 146 C CA 0.207 59.485 59.018 0.433 0.000 1.732 146 C CB -1.321 26.662 27.740 0.404 0.000 2.126 146 C HN 0.594 nan 8.230 nan 0.000 0.505 147 H N 0.781 120.192 119.070 0.568 0.000 3.067 147 H HA 0.519 4.994 4.556 -0.134 0.000 0.265 147 H C 0.629 176.335 175.328 0.630 0.000 1.234 147 H CA 0.321 56.648 56.048 0.466 0.000 1.452 147 H CB 0.412 30.435 29.762 0.435 0.000 1.527 147 H HN 0.318 nan 8.280 nan 0.000 0.486 148 A N 4.523 127.672 122.820 0.549 0.000 1.956 148 A HA 0.247 4.487 4.320 -0.133 0.000 0.212 148 A C 0.304 178.358 177.584 0.784 0.000 1.188 148 A CA 0.602 53.044 52.037 0.675 0.000 0.675 148 A CB 0.106 19.469 19.000 0.604 0.000 0.845 148 A HN 0.693 nan 8.150 nan 0.000 0.455 149 F N -3.127 117.093 119.950 0.451 0.000 2.770 149 F HA 0.646 5.092 4.527 -0.135 0.000 0.313 149 F C -1.425 174.574 175.800 0.330 0.000 1.154 149 F CA -2.508 55.697 58.000 0.343 0.000 0.923 149 F CB 0.577 39.662 39.000 0.142 0.000 1.301 149 F HN 0.190 nan 8.300 nan 0.000 0.449 150 F N -0.124 119.867 119.950 0.068 0.000 2.654 150 F HA 0.733 5.179 4.527 -0.134 0.000 0.308 150 F C -1.531 174.205 175.800 -0.106 0.000 1.108 150 F CA -0.994 56.896 58.000 -0.183 0.000 0.957 150 F CB 1.947 40.790 39.000 -0.261 0.000 1.309 150 F HN 0.917 nan 8.300 nan 0.000 0.446 151 Q N 2.073 121.828 119.800 -0.074 0.000 2.347 151 Q HA 0.597 4.857 4.340 -0.133 0.000 0.271 151 Q C -2.116 173.813 176.000 -0.119 0.000 1.064 151 Q CA -0.638 55.133 55.803 -0.055 0.000 0.800 151 Q CB 2.178 30.948 28.738 0.054 0.000 1.304 151 Q HN 0.717 nan 8.270 nan 0.000 0.438 152 F N 2.037 122.077 119.950 0.151 0.000 2.450 152 F HA 0.571 5.017 4.527 -0.135 0.000 0.328 152 F C -0.551 175.376 175.800 0.212 0.000 1.068 152 F CA -0.467 57.642 58.000 0.181 0.000 1.007 152 F CB 1.226 40.309 39.000 0.140 0.000 1.251 152 F HN 0.529 nan 8.300 nan 0.000 0.492 153 Y N 0.196 120.656 120.300 0.267 0.000 2.519 153 Y HA 0.671 5.141 4.550 -0.134 0.000 0.336 153 Y C -2.054 173.919 175.900 0.122 0.000 1.089 153 Y CA -1.091 57.094 58.100 0.141 0.000 1.025 153 Y CB 1.572 40.086 38.460 0.091 0.000 1.318 153 Y HN 0.339 nan 8.280 nan 0.000 0.452 154 V N 4.444 124.154 119.914 -0.340 0.000 2.577 154 V HA 0.956 4.996 4.120 -0.133 0.000 0.303 154 V C -0.821 174.994 176.094 -0.464 0.000 1.042 154 V CA -0.231 61.931 62.300 -0.231 0.000 0.872 154 V CB 1.270 33.021 31.823 -0.119 0.000 0.998 154 V HN 0.993 nan 8.190 nan 0.000 0.423 155 A N 2.643 125.339 122.820 -0.206 0.000 2.488 155 A HA 0.724 4.964 4.320 -0.133 0.000 0.298 155 A C -0.358 177.221 177.584 -0.008 0.000 1.044 155 A CA -0.468 51.496 52.037 -0.121 0.000 0.693 155 A CB 1.115 20.113 19.000 -0.004 0.000 1.272 155 A HN 0.872 nan 8.150 nan 0.000 0.402 156 D N 1.412 121.804 120.400 -0.014 0.000 2.689 156 D HA -0.202 4.358 4.640 -0.133 0.000 0.237 156 D C 1.166 177.472 176.300 0.010 0.000 1.148 156 D CA 2.608 56.612 54.000 0.006 0.000 0.656 156 D CB -1.251 39.564 40.800 0.026 0.000 1.050 156 D HN 2.163 nan 8.370 nan 0.000 0.426 157 G N -0.479 108.319 108.800 -0.003 0.000 2.168 157 G HA2 -0.374 3.506 3.960 -0.133 0.000 0.263 157 G HA3 -0.374 3.506 3.960 -0.133 0.000 0.263 157 G C 0.270 175.181 174.900 0.017 0.000 0.977 157 G CA 0.969 46.071 45.100 0.003 0.000 0.659 157 G HN 0.496 nan 8.290 nan 0.000 0.533 158 K N -0.443 119.977 120.400 0.032 0.000 2.221 158 K HA 0.643 4.883 4.320 -0.133 0.000 0.258 158 K C -0.645 176.007 176.600 0.088 0.000 0.944 158 K CA -1.045 55.276 56.287 0.058 0.000 0.823 158 K CB 2.266 34.812 32.500 0.077 0.000 1.113 158 K HN 0.106 nan 8.250 nan 0.000 0.431 159 L N 1.835 123.116 121.223 0.096 0.000 2.264 159 L HA 0.316 4.576 4.340 -0.133 0.000 0.289 159 L C -0.748 176.254 176.870 0.220 0.000 1.044 159 L CA 0.425 55.357 54.840 0.153 0.000 0.807 159 L CB 1.335 43.464 42.059 0.117 0.000 1.192 159 L HN 0.505 nan 8.230 nan 0.000 0.425 160 S N 3.442 119.329 115.700 0.313 0.000 2.664 160 S HA 0.740 5.130 4.470 -0.133 0.000 0.304 160 S C -1.256 173.538 174.600 0.324 0.000 1.099 160 S CA -0.606 57.763 58.200 0.282 0.000 1.003 160 S CB 1.676 65.003 63.200 0.211 0.000 1.092 160 S HN 0.850 nan 8.310 nan 0.000 0.525 161 C N 1.691 121.124 119.300 0.222 0.000 2.782 161 C HA 0.669 5.049 4.460 -0.133 0.000 0.328 161 C C -1.360 173.659 174.990 0.048 0.000 1.145 161 C CA -0.334 58.727 59.018 0.072 0.000 1.358 161 C CB 1.035 28.797 27.740 0.038 0.000 1.841 161 C HN 0.976 nan 8.230 nan 0.000 0.477 162 Q N 3.637 123.386 119.800 -0.086 0.000 2.340 162 Q HA 0.723 4.983 4.340 -0.133 0.000 0.268 162 Q C -1.617 174.261 176.000 -0.203 0.000 1.031 162 Q CA -0.642 55.039 55.803 -0.204 0.000 0.804 162 Q CB 1.817 30.429 28.738 -0.211 0.000 1.286 162 Q HN 0.804 nan 8.270 nan 0.000 0.448 163 L N 4.155 125.188 121.223 -0.318 0.000 2.317 163 L HA 0.458 4.718 4.340 -0.133 0.000 0.281 163 L C -1.852 174.680 176.870 -0.563 0.000 1.024 163 L CA -0.460 54.149 54.840 -0.384 0.000 0.810 163 L CB 1.320 43.150 42.059 -0.382 0.000 1.240 163 L HN 0.713 nan 8.230 nan 0.000 0.427 164 Y N 3.997 123.840 120.300 -0.762 0.000 2.353 164 Y HA 0.424 4.894 4.550 -0.134 0.000 0.340 164 Y C -0.319 175.302 175.900 -0.465 0.000 0.972 164 Y CA -0.132 57.513 58.100 -0.757 0.000 1.157 164 Y CB 0.925 38.755 38.460 -1.052 0.000 1.157 164 Y HN 0.732 nan 8.280 nan 0.000 0.495 165 Q N 6.088 125.393 119.800 -0.826 0.000 2.400 165 Q HA 0.243 4.503 4.340 -0.133 0.000 0.255 165 Q C 0.680 176.472 176.000 -0.346 0.000 1.008 165 Q CA -0.742 54.865 55.803 -0.326 0.000 0.841 165 Q CB 0.764 29.427 28.738 -0.124 0.000 1.220 165 Q HN 0.931 nan 8.270 nan 0.000 0.474 166 R N 1.232 121.749 120.500 0.028 0.000 2.189 166 R HA 0.095 4.355 4.340 -0.133 0.000 0.223 166 R C 0.240 176.637 176.300 0.162 0.000 1.092 166 R CA 0.727 56.915 56.100 0.147 0.000 0.989 166 R CB 0.317 30.751 30.300 0.225 0.000 0.876 166 R HN 0.265 nan 8.270 nan 0.000 0.457 167 S N -1.015 114.806 115.700 0.201 0.000 2.572 167 S HA 0.521 4.912 4.470 -0.133 0.000 0.274 167 S C -1.764 172.982 174.600 0.244 0.000 1.150 167 S CA -0.768 57.594 58.200 0.270 0.000 0.944 167 S CB 1.712 65.117 63.200 0.341 0.000 1.071 167 S HN 0.349 nan 8.310 nan 0.000 0.479 168 C N 4.542 123.905 119.300 0.106 0.000 2.516 168 C HA 0.614 4.994 4.460 -0.133 0.000 0.338 168 C C -1.071 173.694 174.990 -0.375 0.000 1.132 168 C CA -0.615 58.434 59.018 0.050 0.000 1.310 168 C CB 0.727 28.630 27.740 0.271 0.000 1.898 168 C HN 0.959 nan 8.230 nan 0.000 0.452 169 D N 4.428 124.775 120.400 -0.089 0.000 2.365 169 D HA 0.183 4.743 4.640 -0.133 0.000 0.237 169 D C 1.070 177.426 176.300 0.093 0.000 1.190 169 D CA 0.035 54.055 54.000 0.034 0.000 0.867 169 D CB 1.415 42.490 40.800 0.457 0.000 1.050 169 D HN 0.451 nan 8.370 nan 0.000 0.491 170 V N 4.723 124.654 119.914 0.028 0.000 2.343 170 V HA -0.196 3.844 4.120 -0.133 0.000 0.247 170 V C 2.004 178.225 176.094 0.211 0.000 1.051 170 V CA 1.469 63.795 62.300 0.043 0.000 1.036 170 V CB -0.770 31.005 31.823 -0.081 0.000 0.654 170 V HN 0.598 nan 8.190 nan 0.000 0.451 171 F N -0.453 119.601 119.950 0.173 0.000 2.098 171 F HA -0.093 4.354 4.527 -0.133 0.000 0.294 171 F C 2.010 177.890 175.800 0.134 0.000 1.107 171 F CA 1.658 59.761 58.000 0.172 0.000 1.234 171 F CB 0.019 39.090 39.000 0.119 0.000 1.002 171 F HN 0.040 nan 8.300 nan 0.000 0.472 172 L N -0.070 121.191 121.223 0.063 0.000 2.221 172 L HA 0.259 4.520 4.340 -0.133 0.000 0.202 172 L C 2.507 179.368 176.870 -0.015 0.000 1.074 172 L CA 1.772 56.566 54.840 -0.076 0.000 0.795 172 L CB -1.263 40.887 42.059 0.151 0.000 0.960 172 L HN 0.242 nan 8.230 nan 0.000 0.458 173 G N -1.135 107.719 108.800 0.090 0.000 2.411 173 G HA2 -0.167 3.713 3.960 -0.133 0.000 0.213 173 G HA3 -0.167 3.713 3.960 -0.133 0.000 0.213 173 G C 1.524 176.483 174.900 0.098 0.000 1.166 173 G CA 0.633 45.785 45.100 0.086 0.000 0.802 173 G HN 0.271 nan 8.290 nan 0.000 0.533 174 L N 1.677 122.941 121.223 0.068 0.000 2.046 174 L HA 0.115 4.375 4.340 -0.133 0.000 0.208 174 L C -0.111 176.701 176.870 -0.095 0.000 1.077 174 L CA 1.658 56.496 54.840 -0.003 0.000 0.747 174 L CB -0.877 41.145 42.059 -0.061 0.000 0.896 174 L HN 0.071 nan 8.230 nan 0.000 0.432 175 P HA -0.199 nan 4.420 nan 0.000 0.216 175 P C 1.589 178.780 177.300 -0.182 0.000 1.150 175 P CA 1.416 64.310 63.100 -0.344 0.000 0.837 175 P CB -0.184 31.264 31.700 -0.419 0.000 0.786 176 F N 0.693 120.530 119.950 -0.188 0.000 2.075 176 F HA -0.174 4.273 4.527 -0.135 0.000 0.297 176 F C 1.973 177.710 175.800 -0.104 0.000 1.113 176 F CA 1.586 59.509 58.000 -0.128 0.000 1.218 176 F CB -0.799 38.151 39.000 -0.082 0.000 0.984 176 F HN -0.149 nan 8.300 nan 0.000 0.472 177 N N 0.775 119.623 118.700 0.248 0.000 2.104 177 N HA -0.201 4.459 4.740 -0.133 0.000 0.190 177 N C 2.098 177.674 175.510 0.109 0.000 1.024 177 N CA 1.939 55.118 53.050 0.215 0.000 0.853 177 N CB -0.548 38.114 38.487 0.293 0.000 1.008 177 N HN 0.358 nan 8.380 nan 0.000 0.424 178 I N 1.218 121.772 120.570 -0.026 0.000 2.179 178 I HA -0.229 3.861 4.170 -0.133 0.000 0.242 178 I C 2.380 178.263 176.117 -0.391 0.000 1.088 178 I CA 1.118 62.328 61.300 -0.150 0.000 1.357 178 I CB -0.317 37.476 38.000 -0.344 0.000 1.051 178 I HN 0.059 nan 8.210 nan 0.000 0.409 179 A N -0.381 122.211 122.820 -0.380 0.000 1.930 179 A HA -0.213 4.027 4.320 -0.133 0.000 0.217 179 A C 2.469 179.893 177.584 -0.266 0.000 1.175 179 A CA 2.038 53.846 52.037 -0.380 0.000 0.627 179 A CB -0.723 18.127 19.000 -0.250 0.000 0.815 179 A HN 0.404 nan 8.150 nan 0.000 0.443 180 S N -1.470 114.063 115.700 -0.278 0.000 2.348 180 S HA -0.196 4.194 4.470 -0.133 0.000 0.221 180 S C 1.917 176.279 174.600 -0.395 0.000 1.033 180 S CA 1.739 59.764 58.200 -0.293 0.000 1.010 180 S CB -0.551 62.525 63.200 -0.206 0.000 0.891 180 S HN 0.608 nan 8.310 nan 0.000 0.442 181 Y N 1.656 121.682 120.300 -0.457 0.000 2.242 181 Y HA 0.048 4.518 4.550 -0.134 0.000 0.291 181 Y C 2.713 178.222 175.900 -0.652 0.000 1.137 181 Y CA 0.868 58.566 58.100 -0.670 0.000 1.181 181 Y CB -0.738 37.081 38.460 -1.069 0.000 0.989 181 Y HN 0.384 nan 8.280 nan 0.000 0.527 182 A N -0.188 122.292 122.820 -0.567 0.000 1.908 182 A HA -0.214 4.026 4.320 -0.133 0.000 0.218 182 A C 2.178 179.814 177.584 0.087 0.000 1.181 182 A CA 1.738 53.596 52.037 -0.299 0.000 0.627 182 A CB -1.094 17.554 19.000 -0.587 0.000 0.818 182 A HN 0.423 nan 8.150 nan 0.000 0.445 183 L N -0.931 120.341 121.223 0.082 0.000 2.012 183 L HA -0.150 4.110 4.340 -0.133 0.000 0.210 183 L C 2.324 179.189 176.870 -0.009 0.000 1.073 183 L CA 1.952 56.821 54.840 0.048 0.000 0.748 183 L CB -0.543 41.377 42.059 -0.231 0.000 0.891 183 L HN 0.391 nan 8.230 nan 0.000 0.431 184 L N -1.251 119.924 121.223 -0.081 0.000 2.043 184 L HA -0.203 4.057 4.340 -0.133 0.000 0.212 184 L C 2.388 179.319 176.870 0.102 0.000 1.075 184 L CA 1.844 56.675 54.840 -0.016 0.000 0.752 184 L CB -0.662 41.360 42.059 -0.062 0.000 0.891 184 L HN 0.127 nan 8.230 nan 0.000 0.432 185 V N -0.683 119.313 119.914 0.137 0.000 2.343 185 V HA -0.334 3.706 4.120 -0.133 0.000 0.247 185 V C 2.553 178.705 176.094 0.097 0.000 1.051 185 V CA 1.969 64.385 62.300 0.192 0.000 1.036 185 V CB -1.003 30.916 31.823 0.161 0.000 0.654 185 V HN 0.563 nan 8.190 nan 0.000 0.451 186 H N -0.587 118.534 119.070 0.085 0.000 2.352 186 H HA -0.139 4.337 4.556 -0.134 0.000 0.299 186 H C 2.394 177.750 175.328 0.047 0.000 1.097 186 H CA 2.211 58.310 56.048 0.086 0.000 1.311 186 H CB -0.103 29.727 29.762 0.114 0.000 1.377 186 H HN 0.386 nan 8.280 nan 0.000 0.504 187 M N -0.549 119.107 119.600 0.092 0.000 2.099 187 M HA -0.165 4.235 4.480 -0.133 0.000 0.262 187 M C 2.521 178.813 176.300 -0.013 0.000 1.067 187 M CA 1.257 56.498 55.300 -0.097 0.000 1.124 187 M CB -0.085 32.270 32.600 -0.408 0.000 1.353 187 M HN 0.132 nan 8.290 nan 0.000 0.410 188 M N 0.108 119.695 119.600 -0.022 0.000 2.117 188 M HA -0.126 4.275 4.480 -0.133 0.000 0.262 188 M C 2.533 178.806 176.300 -0.044 0.000 1.065 188 M CA 1.838 57.091 55.300 -0.078 0.000 1.114 188 M CB -1.261 31.226 32.600 -0.188 0.000 1.361 188 M HN 0.376 nan 8.290 nan 0.000 0.408 189 A N -0.226 122.596 122.820 0.003 0.000 1.877 189 A HA -0.249 3.991 4.320 -0.133 0.000 0.216 189 A C 2.111 179.715 177.584 0.034 0.000 1.186 189 A CA 2.046 54.090 52.037 0.012 0.000 0.620 189 A CB -0.936 18.069 19.000 0.008 0.000 0.822 189 A HN 0.625 nan 8.150 nan 0.000 0.443 190 Q N -1.163 118.683 119.800 0.077 0.000 2.096 190 Q HA -0.239 4.021 4.340 -0.133 0.000 0.204 190 Q C 2.041 178.086 176.000 0.075 0.000 0.982 190 Q CA 1.674 57.537 55.803 0.100 0.000 0.850 190 Q CB -0.135 28.707 28.738 0.174 0.000 0.901 190 Q HN 0.621 nan 8.270 nan 0.000 0.422 191 Q N -0.850 118.996 119.800 0.076 0.000 2.297 191 Q HA -0.065 4.196 4.340 -0.133 0.000 0.204 191 Q C 1.509 177.507 176.000 -0.003 0.000 0.962 191 Q CA 0.849 56.675 55.803 0.039 0.000 0.879 191 Q CB 0.190 28.947 28.738 0.032 0.000 0.947 191 Q HN 0.452 nan 8.270 nan 0.000 0.462 192 C N 0.896 120.188 119.300 -0.013 0.000 2.884 192 C HA 0.136 4.516 4.460 -0.133 0.000 0.287 192 C C 0.005 174.988 174.990 -0.012 0.000 1.310 192 C CA -0.736 58.266 59.018 -0.026 0.000 1.725 192 C CB -0.480 27.228 27.740 -0.053 0.000 2.060 192 C HN 0.426 nan 8.230 nan 0.000 0.618 193 D N 1.167 121.568 120.400 0.002 0.000 2.708 193 D HA -0.151 4.409 4.640 -0.133 0.000 0.236 193 D C -0.250 176.054 176.300 0.006 0.000 1.146 193 D CA 0.915 54.919 54.000 0.007 0.000 0.662 193 D CB -0.988 39.813 40.800 0.001 0.000 1.059 193 D HN 0.482 nan 8.370 nan 0.000 0.428 194 L N -0.092 121.136 121.223 0.008 0.000 2.322 194 L HA 0.343 4.603 4.340 -0.133 0.000 0.269 194 L C 1.075 177.956 176.870 0.019 0.000 1.012 194 L CA -0.957 53.889 54.840 0.010 0.000 0.815 194 L CB 1.409 43.471 42.059 0.005 0.000 1.295 194 L HN -0.235 nan 8.230 nan 0.000 0.438 195 E N 0.981 121.193 120.200 0.021 0.000 2.374 195 E HA 0.206 4.476 4.350 -0.133 0.000 0.260 195 E C -0.676 175.931 176.600 0.010 0.000 1.101 195 E CA -0.373 56.041 56.400 0.023 0.000 0.907 195 E CB 1.683 31.401 29.700 0.029 0.000 1.014 195 E HN 0.328 nan 8.360 nan 0.000 0.427 196 V N -0.062 119.837 119.914 -0.025 0.000 2.555 196 V HA 0.589 4.629 4.120 -0.133 0.000 0.286 196 V C 0.731 176.827 176.094 0.003 0.000 1.044 196 V CA 0.166 62.421 62.300 -0.075 0.000 1.026 196 V CB 0.903 32.541 31.823 -0.309 0.000 0.981 196 V HN 0.660 nan 8.190 nan 0.000 0.480 197 G N 3.336 112.167 108.800 0.051 0.000 3.387 197 G HA2 0.337 4.217 3.960 -0.133 0.000 0.195 197 G HA3 0.337 4.217 3.960 -0.133 0.000 0.195 197 G C -0.533 174.424 174.900 0.095 0.000 1.853 197 G CA -0.266 44.884 45.100 0.084 0.000 0.879 197 G HN 0.700 nan 8.290 nan 0.000 0.651 198 D N -0.262 120.206 120.400 0.113 0.000 2.185 198 D HA 0.436 4.997 4.640 -0.133 0.000 0.247 198 D C -1.405 175.016 176.300 0.201 0.000 1.027 198 D CA -0.328 53.743 54.000 0.119 0.000 0.861 198 D CB 2.273 43.094 40.800 0.034 0.000 1.202 198 D HN 0.027 nan 8.370 nan 0.000 0.453 199 F N 2.427 122.440 119.950 0.105 0.000 2.385 199 F HA 0.339 4.786 4.527 -0.133 0.000 0.360 199 F C -0.874 175.019 175.800 0.156 0.000 1.122 199 F CA -0.835 57.241 58.000 0.127 0.000 1.090 199 F CB 0.750 39.840 39.000 0.150 0.000 1.150 199 F HN -0.034 nan 8.300 nan 0.000 0.472 200 V N 7.139 126.724 119.914 -0.549 0.000 2.370 200 V HA 0.125 4.165 4.120 -0.133 0.000 0.279 200 V C -0.902 174.662 176.094 -0.883 0.000 1.029 200 V CA -0.732 61.228 62.300 -0.566 0.000 0.870 200 V CB 0.976 32.588 31.823 -0.353 0.000 0.984 200 V HN 0.833 nan 8.190 nan 0.000 0.451 201 W N 4.622 125.446 121.300 -0.794 0.000 2.376 201 W HA 0.623 5.203 4.660 -0.134 0.000 0.312 201 W C -0.140 176.164 176.519 -0.358 0.000 1.060 201 W CA -0.114 56.883 57.345 -0.582 0.000 1.221 201 W CB 1.532 30.867 29.460 -0.209 0.000 1.281 201 W HN 0.528 nan 8.180 nan 0.000 0.456 202 T N 5.071 118.954 114.554 -1.120 0.000 2.792 202 T HA 0.570 4.840 4.350 -0.133 0.000 0.280 202 T C -0.054 173.571 174.700 -1.793 0.000 0.990 202 T CA -0.475 60.955 62.100 -1.116 0.000 0.960 202 T CB 1.309 69.775 68.868 -0.670 0.000 0.939 202 T HN 0.583 nan 8.240 nan 0.000 0.439 203 G N 1.126 108.977 108.800 -1.581 0.000 2.388 203 G HA2 0.599 4.479 3.960 -0.133 0.000 0.330 203 G HA3 0.599 4.479 3.960 -0.133 0.000 0.330 203 G C 0.513 174.938 174.900 -0.792 0.000 1.142 203 G CA -0.558 43.822 45.100 -1.200 0.000 0.908 203 G HN 0.802 nan 8.290 nan 0.000 0.473 204 G N 0.074 108.494 108.800 -0.634 0.000 2.964 204 G HA2 0.167 4.047 3.960 -0.133 0.000 0.191 204 G HA3 0.167 4.047 3.960 -0.133 0.000 0.191 204 G C -0.099 174.845 174.900 0.074 0.000 1.978 204 G CA -0.042 44.871 45.100 -0.311 0.000 0.861 204 G HN 0.559 nan 8.290 nan 0.000 0.584 205 D N 1.332 121.942 120.400 0.349 0.000 2.344 205 D HA 0.309 4.869 4.640 -0.133 0.000 0.253 205 D C -0.669 175.803 176.300 0.287 0.000 1.255 205 D CA 0.325 54.556 54.000 0.386 0.000 0.894 205 D CB 0.335 41.325 40.800 0.317 0.000 1.067 205 D HN -0.013 nan 8.370 nan 0.000 0.492 206 T N 4.496 119.178 114.554 0.213 0.000 2.815 206 T HA 0.427 4.697 4.350 -0.133 0.000 0.289 206 T C -0.546 174.174 174.700 0.035 0.000 1.000 206 T CA -0.699 61.448 62.100 0.077 0.000 0.958 206 T CB 0.764 69.700 68.868 0.113 0.000 0.944 206 T HN 0.496 nan 8.240 nan 0.000 0.442 207 H N 0.760 119.812 119.070 -0.030 0.000 2.985 207 H HA 0.792 5.268 4.556 -0.133 0.000 0.360 207 H C -1.484 173.764 175.328 -0.133 0.000 1.221 207 H CA -1.355 54.610 56.048 -0.138 0.000 1.121 207 H CB 1.022 30.608 29.762 -0.293 0.000 1.854 207 H HN 0.357 nan 8.280 nan 0.000 0.551 208 L N 1.693 122.910 121.223 -0.009 0.000 2.333 208 L HA 0.312 4.572 4.340 -0.133 0.000 0.280 208 L C -0.801 176.057 176.870 -0.021 0.000 1.004 208 L CA -0.722 54.146 54.840 0.047 0.000 0.820 208 L CB 1.168 43.250 42.059 0.037 0.000 1.247 208 L HN 0.591 nan 8.230 nan 0.000 0.416 209 W N 1.596 122.950 121.300 0.090 0.000 2.181 209 W HA 0.035 4.614 4.660 -0.134 0.000 0.335 209 W C 1.742 178.193 176.519 -0.115 0.000 1.310 209 W CA 0.027 57.318 57.345 -0.090 0.000 1.226 209 W CB 0.750 29.987 29.460 -0.371 0.000 1.155 209 W HN 0.682 nan 8.180 nan 0.000 0.565 210 S N 0.619 116.417 115.700 0.164 0.000 2.419 210 S HA -0.276 4.115 4.470 -0.133 0.000 0.233 210 S C 1.367 176.007 174.600 0.066 0.000 1.016 210 S CA 1.387 59.638 58.200 0.085 0.000 0.974 210 S CB -0.436 62.811 63.200 0.078 0.000 0.786 210 S HN 0.692 nan 8.310 nan 0.000 0.492 211 N N 0.908 119.633 118.700 0.042 0.000 2.449 211 N HA -0.083 4.577 4.740 -0.133 0.000 0.191 211 N C 0.229 175.814 175.510 0.125 0.000 1.161 211 N CA 0.470 53.538 53.050 0.029 0.000 0.863 211 N CB -0.540 37.943 38.487 -0.007 0.000 0.980 211 N HN 0.467 nan 8.380 nan 0.000 0.458 212 H N -0.305 118.776 119.070 0.018 0.000 2.592 212 H HA 0.317 4.793 4.556 -0.133 0.000 0.279 212 H C 1.436 176.622 175.328 -0.237 0.000 1.089 212 H CA -0.405 55.542 56.048 -0.169 0.000 1.150 212 H CB 0.570 30.269 29.762 -0.105 0.000 1.575 212 H HN 0.083 nan 8.280 nan 0.000 0.547 213 M N 0.099 119.695 119.600 -0.006 0.000 2.132 213 M HA -0.101 4.299 4.480 -0.133 0.000 0.263 213 M C 1.865 178.128 176.300 -0.062 0.000 1.065 213 M CA 1.167 56.423 55.300 -0.074 0.000 1.122 213 M CB -0.572 32.035 32.600 0.011 0.000 1.365 213 M HN 0.176 nan 8.290 nan 0.000 0.411 214 D N 0.358 120.764 120.400 0.009 0.000 2.116 214 D HA -0.205 4.355 4.640 -0.133 0.000 0.193 214 D C 1.908 178.186 176.300 -0.036 0.000 0.998 214 D CA 1.685 55.706 54.000 0.036 0.000 0.836 214 D CB 0.068 40.876 40.800 0.014 0.000 0.951 214 D HN 0.267 nan 8.370 nan 0.000 0.449 215 Q N -0.593 119.097 119.800 -0.183 0.000 2.084 215 Q HA -0.059 4.201 4.340 -0.133 0.000 0.202 215 Q C 2.330 178.187 176.000 -0.238 0.000 0.978 215 Q CA 1.818 57.437 55.803 -0.308 0.000 0.844 215 Q CB -0.614 27.611 28.738 -0.854 0.000 0.898 215 Q HN 0.264 nan 8.270 nan 0.000 0.426 216 T N -0.031 114.349 114.554 -0.290 0.000 2.777 216 T HA -0.133 4.137 4.350 -0.133 0.000 0.266 216 T C 1.366 175.984 174.700 -0.137 0.000 1.040 216 T CA 1.298 63.288 62.100 -0.185 0.000 1.141 216 T CB -0.264 68.459 68.868 -0.242 0.000 0.868 216 T HN 0.363 nan 8.240 nan 0.000 0.444 217 H N 0.513 119.564 119.070 -0.032 0.000 2.387 217 H HA 0.022 4.499 4.556 -0.133 0.000 0.299 217 H C 2.295 177.614 175.328 -0.014 0.000 1.090 217 H CA 1.024 57.060 56.048 -0.019 0.000 1.332 217 H CB -0.641 29.110 29.762 -0.019 0.000 1.386 217 H HN 0.183 nan 8.280 nan 0.000 0.516 218 L N 1.248 122.530 121.223 0.100 0.000 1.989 218 L HA -0.204 4.056 4.340 -0.133 0.000 0.211 218 L C 2.600 179.492 176.870 0.036 0.000 1.071 218 L CA 1.900 56.773 54.840 0.055 0.000 0.749 218 L CB -0.822 41.262 42.059 0.042 0.000 0.890 218 L HN 0.173 nan 8.230 nan 0.000 0.431 219 Q N -1.385 118.448 119.800 0.056 0.000 2.124 219 Q HA -0.197 4.063 4.340 -0.133 0.000 0.202 219 Q C 2.027 178.041 176.000 0.024 0.000 0.977 219 Q CA 1.359 57.199 55.803 0.063 0.000 0.850 219 Q CB -0.102 28.747 28.738 0.186 0.000 0.901 219 Q HN 0.431 nan 8.270 nan 0.000 0.429 220 L N 0.697 121.939 121.223 0.031 0.000 2.362 220 L HA -0.086 4.174 4.340 -0.133 0.000 0.219 220 L C 2.254 179.132 176.870 0.014 0.000 1.134 220 L CA 1.787 56.640 54.840 0.021 0.000 0.807 220 L CB -0.917 41.160 42.059 0.030 0.000 0.927 220 L HN 0.334 nan 8.230 nan 0.000 0.447 221 S N -1.530 114.175 115.700 0.009 0.000 2.607 221 S HA 0.037 4.427 4.470 -0.133 0.000 0.224 221 S C 0.975 175.550 174.600 -0.043 0.000 0.969 221 S CA -0.156 58.042 58.200 -0.003 0.000 0.927 221 S CB -0.068 63.136 63.200 0.007 0.000 0.772 221 S HN 0.314 nan 8.310 nan 0.000 0.533 222 R N 1.094 121.530 120.500 -0.105 0.000 2.532 222 R HA 0.510 4.770 4.340 -0.133 0.000 0.295 222 R C -0.929 175.291 176.300 -0.134 0.000 0.968 222 R CA -0.643 55.306 56.100 -0.253 0.000 0.916 222 R CB 0.991 30.905 30.300 -0.643 0.000 1.124 222 R HN 0.161 nan 8.270 nan 0.000 0.463 223 E N 3.530 123.719 120.200 -0.019 0.000 2.229 223 E HA 0.205 4.476 4.350 -0.133 0.000 0.283 223 E C -2.347 174.349 176.600 0.160 0.000 1.030 223 E CA -2.286 54.161 56.400 0.080 0.000 0.836 223 E CB 0.873 30.634 29.700 0.101 0.000 1.068 223 E HN 0.159 nan 8.360 nan 0.000 0.401 224 P HA -0.004 nan 4.420 nan 0.000 0.265 224 P C -0.575 176.806 177.300 0.135 0.000 1.187 224 P CA 0.276 63.458 63.100 0.136 0.000 0.766 224 P CB 0.494 32.259 31.700 0.109 0.000 0.820 225 R N 3.364 123.938 120.500 0.123 0.000 2.553 225 R HA 0.456 4.716 4.340 -0.133 0.000 0.263 225 R C -2.145 174.191 176.300 0.060 0.000 1.066 225 R CA -1.745 54.389 56.100 0.056 0.000 1.135 225 R CB -0.714 29.577 30.300 -0.015 0.000 1.148 225 R HN 0.345 nan 8.270 nan 0.000 0.558 226 P HA 0.118 nan 4.420 nan 0.000 0.272 226 P C -0.243 177.104 177.300 0.078 0.000 1.223 226 P CA -0.122 63.012 63.100 0.057 0.000 0.784 226 P CB 0.442 32.167 31.700 0.042 0.000 0.923 227 L N 3.507 124.785 121.223 0.091 0.000 2.436 227 L HA 0.323 4.583 4.340 -0.133 0.000 0.265 227 L C -1.482 175.464 176.870 0.126 0.000 1.168 227 L CA -1.702 53.208 54.840 0.117 0.000 0.815 227 L CB 0.155 42.274 42.059 0.099 0.000 1.109 227 L HN 0.349 nan 8.230 nan 0.000 0.462 228 P HA 0.139 nan 4.420 nan 0.000 0.279 228 P C -1.451 175.911 177.300 0.103 0.000 1.282 228 P CA -0.655 62.524 63.100 0.131 0.000 0.788 228 P CB 0.911 32.696 31.700 0.142 0.000 1.139 229 K N 0.582 121.012 120.400 0.051 0.000 2.206 229 K HA 0.384 4.624 4.320 -0.133 0.000 0.264 229 K C -0.778 175.782 176.600 -0.068 0.000 0.967 229 K CA -0.889 55.415 56.287 0.029 0.000 0.844 229 K CB 0.713 33.227 32.500 0.025 0.000 1.099 229 K HN 0.283 nan 8.250 nan 0.000 0.441 230 L N 6.008 127.159 121.223 -0.120 0.000 2.305 230 L HA 0.399 4.659 4.340 -0.133 0.000 0.281 230 L C -1.076 175.683 176.870 -0.186 0.000 1.085 230 L CA 0.126 54.779 54.840 -0.311 0.000 0.813 230 L CB 0.627 42.335 42.059 -0.585 0.000 1.157 230 L HN 0.616 nan 8.230 nan 0.000 0.436 231 I N 6.278 126.750 120.570 -0.163 0.000 2.378 231 I HA 0.373 4.463 4.170 -0.133 0.000 0.291 231 I C -0.508 175.547 176.117 -0.103 0.000 0.992 231 I CA -0.362 60.878 61.300 -0.100 0.000 1.154 231 I CB 1.554 39.504 38.000 -0.084 0.000 1.315 231 I HN 0.496 nan 8.210 nan 0.000 0.448 232 I N 6.667 127.191 120.570 -0.077 0.000 2.321 232 I HA 0.207 4.297 4.170 -0.133 0.000 0.291 232 I C 1.098 177.136 176.117 -0.132 0.000 0.998 232 I CA -0.474 60.746 61.300 -0.134 0.000 1.227 232 I CB 1.416 39.389 38.000 -0.044 0.000 1.368 232 I HN 0.656 nan 8.210 nan 0.000 0.466 233 K N 5.648 125.934 120.400 -0.190 0.000 2.426 233 K HA 0.192 4.432 4.320 -0.133 0.000 0.193 233 K C 0.707 177.233 176.600 -0.123 0.000 1.028 233 K CA 0.127 56.332 56.287 -0.137 0.000 1.047 233 K CB 0.578 32.996 32.500 -0.136 0.000 0.821 233 K HN 0.547 nan 8.250 nan 0.000 0.513 234 R N 0.606 121.017 120.500 -0.149 0.000 2.680 234 R HA 0.203 4.463 4.340 -0.133 0.000 0.269 234 R C -1.686 174.520 176.300 -0.155 0.000 1.026 234 R CA -0.785 55.228 56.100 -0.145 0.000 0.889 234 R CB 1.623 31.816 30.300 -0.177 0.000 1.241 234 R HN -0.114 nan 8.270 nan 0.000 0.463 235 K N 4.117 124.435 120.400 -0.137 0.000 2.354 235 K HA 0.347 4.587 4.320 -0.133 0.000 0.257 235 K C -2.355 174.113 176.600 -0.221 0.000 1.062 235 K CA -1.789 54.411 56.287 -0.145 0.000 0.971 235 K CB 1.335 33.794 32.500 -0.068 0.000 1.305 235 K HN 0.417 nan 8.250 nan 0.000 0.449 236 P HA 0.017 nan 4.420 nan 0.000 0.271 236 P C 0.387 177.549 177.300 -0.230 0.000 1.233 236 P CA -0.098 62.759 63.100 -0.404 0.000 0.789 236 P CB 0.693 31.924 31.700 -0.781 0.000 0.951 237 E N -0.252 119.862 120.200 -0.143 0.000 2.358 237 E HA -0.024 4.246 4.350 -0.133 0.000 0.195 237 E C 0.157 176.732 176.600 -0.042 0.000 1.010 237 E CA 0.395 56.754 56.400 -0.068 0.000 0.856 237 E CB 0.219 29.899 29.700 -0.034 0.000 0.795 237 E HN 0.478 nan 8.360 nan 0.000 0.504 238 S N -1.399 114.269 115.700 -0.054 0.000 2.596 238 S HA 0.142 4.532 4.470 -0.133 0.000 0.270 238 S C 0.421 174.998 174.600 -0.038 0.000 1.155 238 S CA -0.825 57.357 58.200 -0.029 0.000 0.827 238 S CB 0.956 64.195 63.200 0.066 0.000 1.130 238 S HN 0.025 nan 8.310 nan 0.000 0.467 239 I N 0.895 121.370 120.570 -0.159 0.000 2.502 239 I HA 0.075 4.165 4.170 -0.133 0.000 0.258 239 I C 0.706 176.723 176.117 -0.168 0.000 1.172 239 I CA 1.160 62.358 61.300 -0.170 0.000 1.430 239 I CB -0.742 36.958 38.000 -0.501 0.000 1.086 239 I HN 0.663 nan 8.210 nan 0.000 0.440 240 F N -0.465 119.618 119.950 0.222 0.000 2.727 240 F HA 0.193 4.655 4.527 -0.108 0.000 0.302 240 F C 1.431 177.326 175.800 0.160 0.000 1.097 240 F CA -0.107 58.004 58.000 0.186 0.000 1.330 240 F CB -0.374 38.701 39.000 0.125 0.000 1.084 240 F HN 0.062 nan 8.300 nan 0.000 0.578 241 D N -1.384 119.151 120.400 0.226 0.000 2.440 241 D HA 0.030 4.590 4.640 -0.133 0.000 0.216 241 D C 0.032 176.337 176.300 0.007 0.000 1.150 241 D CA 0.052 54.109 54.000 0.095 0.000 0.832 241 D CB -0.049 40.750 40.800 -0.001 0.000 0.992 241 D HN 0.113 nan 8.370 nan 0.000 0.502 242 Y N 1.343 121.698 120.300 0.092 0.000 2.457 242 Y HA 0.192 4.661 4.550 -0.136 0.000 0.341 242 Y C 1.217 177.197 175.900 0.133 0.000 1.240 242 Y CA 0.254 58.401 58.100 0.078 0.000 1.437 242 Y CB 0.662 39.226 38.460 0.173 0.000 1.328 242 Y HN -0.390 nan 8.280 nan 0.000 0.588 243 R N 1.423 122.058 120.500 0.225 0.000 2.750 243 R HA 0.223 4.483 4.340 -0.133 0.000 0.281 243 R C 0.326 176.805 176.300 0.298 0.000 0.972 243 R CA -0.830 55.416 56.100 0.245 0.000 0.912 243 R CB 1.011 31.389 30.300 0.131 0.000 1.187 243 R HN 0.690 nan 8.270 nan 0.000 0.464 244 F N 2.698 122.787 119.950 0.232 0.000 2.115 244 F HA -0.269 4.178 4.527 -0.135 0.000 0.300 244 F C 1.796 177.692 175.800 0.160 0.000 1.092 244 F CA 2.038 60.137 58.000 0.165 0.000 1.245 244 F CB 0.320 39.336 39.000 0.026 0.000 0.995 244 F HN 0.569 nan 8.300 nan 0.000 0.481 245 E N -0.685 119.559 120.200 0.073 0.000 2.482 245 E HA -0.125 4.146 4.350 -0.133 0.000 0.196 245 E C 1.202 177.686 176.600 -0.193 0.000 1.047 245 E CA 0.795 57.154 56.400 -0.067 0.000 0.869 245 E CB -0.739 29.002 29.700 0.068 0.000 0.836 245 E HN 0.472 nan 8.360 nan 0.000 0.520 246 D N 0.383 120.604 120.400 -0.297 0.000 2.350 246 D HA -0.015 4.545 4.640 -0.133 0.000 0.216 246 D C -0.240 175.646 176.300 -0.690 0.000 0.968 246 D CA 0.580 54.264 54.000 -0.526 0.000 0.894 246 D CB -0.116 40.264 40.800 -0.701 0.000 0.909 246 D HN 0.155 nan 8.370 nan 0.000 0.520 247 F N 0.659 120.449 119.950 -0.267 0.000 2.469 247 F HA 0.430 4.876 4.527 -0.135 0.000 0.332 247 F C 0.619 176.206 175.800 -0.355 0.000 1.103 247 F CA -0.805 56.999 58.000 -0.326 0.000 0.979 247 F CB 1.712 40.462 39.000 -0.415 0.000 1.137 247 F HN -0.401 nan 8.300 nan 0.000 0.463 248 E N 2.761 122.884 120.200 -0.129 0.000 2.340 248 E HA 0.558 4.828 4.350 -0.133 0.000 0.273 248 E C -1.363 175.116 176.600 -0.201 0.000 0.891 248 E CA -0.845 55.458 56.400 -0.161 0.000 0.757 248 E CB 3.007 32.635 29.700 -0.121 0.000 1.231 248 E HN 0.316 nan 8.360 nan 0.000 0.439 249 I N 2.127 122.576 120.570 -0.202 0.000 2.474 249 I HA 0.280 4.370 4.170 -0.133 0.000 0.294 249 I C -0.391 175.668 176.117 -0.097 0.000 1.005 249 I CA -0.401 60.770 61.300 -0.215 0.000 1.113 249 I CB 1.792 39.605 38.000 -0.312 0.000 1.289 249 I HN 0.644 nan 8.210 nan 0.000 0.436 250 E N 4.033 124.198 120.200 -0.057 0.000 2.256 250 E HA 0.541 4.811 4.350 -0.133 0.000 0.268 250 E C 0.335 176.951 176.600 0.027 0.000 0.877 250 E CA -0.304 56.090 56.400 -0.011 0.000 0.757 250 E CB 1.819 31.506 29.700 -0.022 0.000 1.183 250 E HN 0.811 nan 8.360 nan 0.000 0.418 251 G N 3.090 111.917 108.800 0.045 0.000 2.141 251 G HA2 -0.317 3.563 3.960 -0.133 0.000 0.242 251 G HA3 -0.317 3.563 3.960 -0.133 0.000 0.242 251 G C -0.513 174.445 174.900 0.097 0.000 0.982 251 G CA 0.237 45.368 45.100 0.052 0.000 0.662 251 G HN 0.560 nan 8.290 nan 0.000 0.527 252 Y N 1.794 122.073 120.300 -0.035 0.000 2.605 252 Y HA 0.471 4.942 4.550 -0.132 0.000 0.336 252 Y C 0.238 176.111 175.900 -0.044 0.000 1.111 252 Y CA -0.433 57.642 58.100 -0.040 0.000 1.422 252 Y CB 0.956 39.382 38.460 -0.058 0.000 1.193 252 Y HN 0.123 nan 8.280 nan 0.000 0.526 253 D N 8.539 128.720 120.400 -0.367 0.000 2.739 253 D HA 0.279 4.839 4.640 -0.133 0.000 0.335 253 D C -2.980 173.049 176.300 -0.451 0.000 1.216 253 D CA -1.820 51.977 54.000 -0.339 0.000 0.808 253 D CB 0.545 41.244 40.800 -0.167 0.000 1.121 253 D HN 0.271 nan 8.370 nan 0.000 0.499 254 P HA 0.173 nan 4.420 nan 0.000 0.278 254 P C 0.138 177.280 177.300 -0.263 0.000 1.258 254 P CA -0.336 62.478 63.100 -0.476 0.000 0.811 254 P CB 0.959 32.284 31.700 -0.625 0.000 1.063 255 H N 0.190 119.177 119.070 -0.139 0.000 2.836 255 H HA 0.084 4.560 4.556 -0.133 0.000 0.368 255 H C -1.695 173.593 175.328 -0.067 0.000 1.164 255 H CA -0.590 55.414 56.048 -0.073 0.000 1.425 255 H CB -0.648 29.097 29.762 -0.028 0.000 1.414 255 H HN 0.300 nan 8.280 nan 0.000 0.614 256 P HA -0.065 nan 4.420 nan 0.000 0.267 256 P C 0.410 177.752 177.300 0.069 0.000 1.201 256 P CA 0.095 63.229 63.100 0.057 0.000 0.775 256 P CB 0.248 31.986 31.700 0.063 0.000 0.854 257 G N 1.608 110.446 108.800 0.064 0.000 2.630 257 G HA2 0.318 4.198 3.960 -0.133 0.000 0.236 257 G HA3 0.318 4.198 3.960 -0.133 0.000 0.236 257 G C -0.487 174.475 174.900 0.103 0.000 1.248 257 G CA -0.379 44.770 45.100 0.081 0.000 0.844 257 G HN 0.431 nan 8.290 nan 0.000 0.588 258 I N 0.990 121.642 120.570 0.137 0.000 2.448 258 I HA 0.203 4.293 4.170 -0.133 0.000 0.281 258 I C -0.368 175.892 176.117 0.238 0.000 1.027 258 I CA -0.948 60.467 61.300 0.192 0.000 1.111 258 I CB 1.966 40.134 38.000 0.281 0.000 1.236 258 I HN 0.174 nan 8.210 nan 0.000 0.452 259 K N 4.506 125.001 120.400 0.158 0.000 2.322 259 K HA 0.589 4.829 4.320 -0.133 0.000 0.283 259 K C -0.100 176.585 176.600 0.141 0.000 1.042 259 K CA 0.004 56.375 56.287 0.141 0.000 0.958 259 K CB 1.176 33.730 32.500 0.088 0.000 0.984 259 K HN 0.664 nan 8.250 nan 0.000 0.473 260 A N 4.686 127.606 122.820 0.167 0.000 2.256 260 A HA 0.703 4.943 4.320 -0.133 0.000 0.318 260 A C -2.109 175.536 177.584 0.100 0.000 1.103 260 A CA -1.158 50.936 52.037 0.095 0.000 0.860 260 A CB -0.068 18.967 19.000 0.058 0.000 1.182 260 A HN 0.664 nan 8.150 nan 0.000 0.501 261 P HA 0.631 nan 4.420 nan 0.000 0.301 261 P C -0.635 176.741 177.300 0.127 0.000 1.309 261 P CA -0.321 62.841 63.100 0.103 0.000 0.782 261 P CB 0.893 32.639 31.700 0.077 0.000 1.282 262 V N 0.000 119.941 119.914 0.045 0.000 2.409 262 V HA 0.000 4.040 4.120 -0.133 0.000 0.244 262 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 262 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 262 V HN 0.000 nan 8.190 nan 0.000 0.556