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 1kzj_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIGD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 0.000 176.661 176.600 0.102 0.000 0.988 2 K CA 0.000 56.353 56.287 0.110 0.000 0.838 2 K CB 0.000 32.546 32.500 0.077 0.000 1.064 3 Q N 0.329 120.195 119.800 0.110 0.000 2.077 3 Q HA -0.181 4.160 4.340 0.001 0.000 0.206 3 Q C 1.753 177.824 176.000 0.118 0.000 0.989 3 Q CA 2.460 58.299 55.803 0.060 0.000 0.853 3 Q CB -0.482 28.191 28.738 -0.109 0.000 0.907 3 Q HN 0.454 nan 8.270 nan 0.000 0.418 4 Y N 0.655 121.010 120.300 0.092 0.000 2.181 4 Y HA -0.178 4.373 4.550 0.001 0.000 0.288 4 Y C 1.578 177.466 175.900 -0.019 0.000 1.146 4 Y CA 1.344 59.458 58.100 0.023 0.000 1.164 4 Y CB -0.108 38.364 38.460 0.021 0.000 0.982 4 Y HN 0.049 nan 8.280 nan 0.000 0.515 5 L N -0.255 120.929 121.223 -0.065 0.000 2.217 5 L HA -0.143 4.198 4.340 0.001 0.000 0.211 5 L C 2.282 179.067 176.870 -0.141 0.000 1.107 5 L CA 1.409 56.163 54.840 -0.143 0.000 0.783 5 L CB -0.437 41.624 42.059 0.003 0.000 0.919 5 L HN 0.188 nan 8.230 nan 0.000 0.442 6 E N -0.087 120.066 120.200 -0.078 0.000 2.107 6 E HA -0.220 4.130 4.350 0.001 0.000 0.191 6 E C 2.022 178.554 176.600 -0.114 0.000 0.982 6 E CA 0.838 57.204 56.400 -0.057 0.000 0.809 6 E CB -0.039 29.661 29.700 -0.000 0.000 0.756 6 E HN 0.223 nan 8.360 nan 0.000 0.459 7 L N 0.779 121.888 121.223 -0.190 0.000 2.027 7 L HA -0.128 4.212 4.340 0.001 0.000 0.206 7 L C 2.212 178.881 176.870 -0.334 0.000 1.074 7 L CA 1.750 56.376 54.840 -0.356 0.000 0.745 7 L CB -0.517 41.271 42.059 -0.451 0.000 0.898 7 L HN 0.175 nan 8.230 nan 0.000 0.433 8 M N -1.091 118.266 119.600 -0.404 0.000 2.149 8 M HA -0.280 4.200 4.480 0.001 0.000 0.261 8 M C 2.231 178.413 176.300 -0.197 0.000 1.064 8 M CA 2.155 57.246 55.300 -0.348 0.000 1.102 8 M CB -0.113 32.202 32.600 -0.474 0.000 1.369 8 M HN 0.468 nan 8.290 nan 0.000 0.408 9 Q N 0.619 120.324 119.800 -0.159 0.000 2.172 9 Q HA -0.155 4.186 4.340 0.001 0.000 0.200 9 Q C 1.857 177.816 176.000 -0.069 0.000 0.964 9 Q CA 1.826 57.578 55.803 -0.085 0.000 0.855 9 Q CB -0.245 28.460 28.738 -0.055 0.000 0.918 9 Q HN 0.525 nan 8.270 nan 0.000 0.444 10 K N -0.720 119.626 120.400 -0.090 0.000 2.025 10 K HA -0.089 4.232 4.320 0.001 0.000 0.207 10 K C 1.792 178.357 176.600 -0.059 0.000 1.049 10 K CA 1.433 57.682 56.287 -0.063 0.000 0.933 10 K CB -0.060 32.396 32.500 -0.074 0.000 0.714 10 K HN 0.158 nan 8.250 nan 0.000 0.438 11 V N 2.169 122.027 119.914 -0.093 0.000 2.453 11 V HA -0.278 3.842 4.120 0.001 0.000 0.252 11 V C 2.331 178.404 176.094 -0.035 0.000 1.068 11 V CA 1.580 63.842 62.300 -0.063 0.000 1.070 11 V CB -0.432 31.342 31.823 -0.082 0.000 0.664 11 V HN 0.324 nan 8.190 nan 0.000 0.461 12 L N -0.522 120.676 121.223 -0.042 0.000 2.005 12 L HA -0.138 4.203 4.340 0.001 0.000 0.207 12 L C 2.453 179.327 176.870 0.006 0.000 1.072 12 L CA 1.740 56.570 54.840 -0.017 0.000 0.744 12 L CB -0.763 41.288 42.059 -0.014 0.000 0.895 12 L HN 0.334 nan 8.230 nan 0.000 0.433 13 D N 0.050 120.452 120.400 0.003 0.000 2.084 13 D HA -0.163 4.478 4.640 0.001 0.000 0.196 13 D C 1.991 178.298 176.300 0.012 0.000 0.985 13 D CA 1.417 55.424 54.000 0.012 0.000 0.826 13 D CB 0.042 40.848 40.800 0.009 0.000 0.978 13 D HN 0.334 nan 8.370 nan 0.000 0.456 14 E N 0.329 120.535 120.200 0.009 0.000 2.447 14 E HA 0.173 4.523 4.350 0.001 0.000 0.195 14 E C 1.034 177.647 176.600 0.021 0.000 1.028 14 E CA -0.164 56.246 56.400 0.017 0.000 0.876 14 E CB 0.369 30.081 29.700 0.021 0.000 0.885 14 E HN 0.089 nan 8.360 nan 0.000 0.500 15 G N 0.349 109.158 108.800 0.014 0.000 2.647 15 G HA2 0.053 4.014 3.960 0.001 0.000 0.234 15 G HA3 0.053 4.014 3.960 0.001 0.000 0.234 15 G C -0.166 174.748 174.900 0.023 0.000 1.252 15 G CA -0.006 45.105 45.100 0.020 0.000 0.846 15 G HN -0.016 nan 8.290 nan 0.000 0.589 16 T N 1.167 115.737 114.554 0.027 0.000 2.863 16 T HA 0.324 4.674 4.350 0.001 0.000 0.285 16 T C -0.006 174.703 174.700 0.015 0.000 1.009 16 T CA -0.397 61.715 62.100 0.021 0.000 0.989 16 T CB 1.502 70.383 68.868 0.022 0.000 1.004 16 T HN 0.532 nan 8.240 nan 0.000 0.455 17 Q N 3.054 122.861 119.800 0.012 0.000 2.271 17 Q HA 0.243 4.584 4.340 0.001 0.000 0.273 17 Q C 0.036 176.037 176.000 0.002 0.000 1.051 17 Q CA 0.151 55.959 55.803 0.008 0.000 0.901 17 Q CB 0.620 29.364 28.738 0.011 0.000 1.174 17 Q HN 0.237 nan 8.270 nan 0.000 0.385 18 K N 2.049 122.445 120.400 -0.006 0.000 2.261 18 K HA 0.467 4.787 4.320 0.001 0.000 0.242 18 K C -0.869 175.724 176.600 -0.013 0.000 1.083 18 K CA -0.900 55.378 56.287 -0.015 0.000 0.880 18 K CB 1.546 34.027 32.500 -0.031 0.000 1.353 18 K HN 0.524 nan 8.250 nan 0.000 0.486 19 N N 0.949 119.639 118.700 -0.015 0.000 2.249 19 N HA 0.188 4.929 4.740 0.001 0.000 0.296 19 N C -1.645 173.861 175.510 -0.007 0.000 1.051 19 N CA -0.440 52.610 53.050 -0.001 0.000 0.815 19 N CB 1.685 40.176 38.487 0.006 0.000 1.487 19 N HN 0.511 nan 8.380 nan 0.000 0.475 20 D N 0.724 121.133 120.400 0.015 0.000 2.525 20 D HA 0.131 4.771 4.640 0.001 0.000 0.249 20 D C 0.658 176.988 176.300 0.050 0.000 1.072 20 D CA -0.568 53.443 54.000 0.019 0.000 1.067 20 D CB 1.160 41.977 40.800 0.029 0.000 1.282 20 D HN 0.572 nan 8.370 nan 0.000 0.587 21 R N -0.607 119.929 120.500 0.060 0.000 2.341 21 R HA -0.041 4.300 4.340 0.001 0.000 0.213 21 R C -0.429 175.921 176.300 0.083 0.000 1.082 21 R CA 0.704 56.845 56.100 0.070 0.000 1.017 21 R CB -0.452 29.894 30.300 0.078 0.000 0.860 21 R HN 0.290 nan 8.270 nan 0.000 0.473 22 T N 0.662 115.275 114.554 0.097 0.000 2.772 22 T HA 0.293 4.644 4.350 0.001 0.000 0.288 22 T C 0.463 175.206 174.700 0.073 0.000 0.994 22 T CA -0.298 61.854 62.100 0.087 0.000 0.951 22 T CB 1.680 70.599 68.868 0.086 0.000 0.933 22 T HN 0.308 nan 8.240 nan 0.000 0.447 23 G N 2.346 111.176 108.800 0.049 0.000 3.254 23 G HA2 -0.075 3.886 3.960 0.001 0.000 0.203 23 G HA3 -0.075 3.886 3.960 0.001 0.000 0.203 23 G C 1.044 175.969 174.900 0.041 0.000 1.228 23 G CA 0.279 45.403 45.100 0.040 0.000 1.202 23 G HN 0.702 nan 8.290 nan 0.000 0.504 24 T N 0.138 114.730 114.554 0.062 0.000 2.978 24 T HA 0.377 4.728 4.350 0.001 0.000 0.262 24 T C 1.394 176.154 174.700 0.099 0.000 1.063 24 T CA 0.948 63.089 62.100 0.067 0.000 1.140 24 T CB -0.099 68.802 68.868 0.055 0.000 0.886 24 T HN 1.246 nan 8.240 nan 0.000 0.470 25 G N 1.518 110.384 108.800 0.110 0.000 2.721 25 G HA2 0.110 4.071 3.960 0.001 0.000 0.686 25 G HA3 0.110 4.071 3.960 0.001 0.000 0.686 25 G C -0.232 174.711 174.900 0.073 0.000 1.236 25 G CA -0.527 44.614 45.100 0.069 0.000 0.786 25 G HN 0.858 nan 8.290 nan 0.000 0.616 26 T N -1.522 113.033 114.554 0.002 0.000 2.821 26 T HA 0.718 5.069 4.350 0.001 0.000 0.306 26 T C -0.699 173.988 174.700 -0.021 0.000 1.313 26 T CA -0.941 61.129 62.100 -0.051 0.000 1.012 26 T CB 2.025 70.767 68.868 -0.211 0.000 1.298 26 T HN 1.212 nan 8.240 nan 0.000 0.502 27 L N 2.716 123.934 121.223 -0.008 0.000 2.316 27 L HA 0.669 5.009 4.340 0.001 0.000 0.280 27 L C -0.016 176.870 176.870 0.026 0.000 1.006 27 L CA -0.510 54.336 54.840 0.010 0.000 0.836 27 L CB 1.413 43.478 42.059 0.010 0.000 1.221 27 L HN 1.096 nan 8.230 nan 0.000 0.418 28 S N 4.618 120.343 115.700 0.042 0.000 2.667 28 S HA 0.813 5.284 4.470 0.001 0.000 0.292 28 S C -0.594 174.054 174.600 0.081 0.000 1.126 28 S CA -0.805 57.441 58.200 0.077 0.000 0.881 28 S CB 2.543 65.822 63.200 0.131 0.000 1.132 28 S HN 0.520 nan 8.310 nan 0.000 0.492 29 I N -1.824 118.809 120.570 0.106 0.000 3.002 29 I HA 0.816 4.986 4.170 0.001 0.000 0.310 29 I C -1.664 174.590 176.117 0.228 0.000 1.087 29 I CA -1.253 60.124 61.300 0.129 0.000 1.017 29 I CB 1.976 40.024 38.000 0.080 0.000 1.226 29 I HN 0.643 nan 8.210 nan 0.000 0.443 30 F N 2.751 122.726 119.950 0.042 0.000 2.460 30 F HA 0.767 5.294 4.527 0.001 0.000 0.341 30 F C 0.244 176.070 175.800 0.042 0.000 1.130 30 F CA -0.234 57.791 58.000 0.042 0.000 0.962 30 F CB 1.042 40.061 39.000 0.031 0.000 1.171 30 F HN 0.960 nan 8.300 nan 0.000 0.436 31 G N 5.356 113.868 108.800 -0.480 0.000 3.402 31 G HA2 0.085 4.046 3.960 0.001 0.000 0.686 31 G HA3 0.085 4.046 3.960 0.001 0.000 0.686 31 G C -1.613 173.224 174.900 -0.104 0.000 0.983 31 G CA -0.308 44.516 45.100 -0.461 0.000 0.821 31 G HN 1.228 nan 8.290 nan 0.000 0.500 32 H N 1.519 120.466 119.070 -0.205 0.000 3.042 32 H HA 0.722 5.279 4.556 0.001 0.000 0.346 32 H C -1.298 173.982 175.328 -0.081 0.000 1.294 32 H CA -0.385 55.625 56.048 -0.064 0.000 1.141 32 H CB 2.414 32.228 29.762 0.087 0.000 1.872 32 H HN 0.814 nan 8.280 nan 0.000 0.541 33 Q N 3.400 122.829 119.800 -0.619 0.000 2.309 33 Q HA 0.464 4.805 4.340 0.001 0.000 0.273 33 Q C -1.657 174.146 176.000 -0.327 0.000 1.040 33 Q CA -0.643 54.967 55.803 -0.321 0.000 0.834 33 Q CB 2.379 30.935 28.738 -0.305 0.000 1.345 33 Q HN 0.623 nan 8.270 nan 0.000 0.414 34 M N 2.018 121.579 119.600 -0.064 0.000 2.644 34 M HA 0.608 5.089 4.480 0.001 0.000 0.304 34 M C -0.951 175.157 176.300 -0.321 0.000 1.215 34 M CA -0.833 54.358 55.300 -0.182 0.000 0.871 34 M CB 2.893 35.428 32.600 -0.108 0.000 1.740 34 M HN 0.502 nan 8.290 nan 0.000 0.464 35 R N 0.979 121.177 120.500 -0.503 0.000 2.575 35 R HA 0.644 4.985 4.340 0.001 0.000 0.293 35 R C -2.145 173.824 176.300 -0.553 0.000 0.983 35 R CA -0.330 55.529 56.100 -0.403 0.000 0.887 35 R CB 1.373 31.529 30.300 -0.240 0.000 1.184 35 R HN 0.564 nan 8.270 nan 0.000 0.445 36 F N 3.233 123.206 119.950 0.038 0.000 2.513 36 F HA 0.267 4.795 4.527 0.001 0.000 0.358 36 F C 0.128 175.970 175.800 0.071 0.000 1.118 36 F CA -1.034 57.012 58.000 0.078 0.000 1.037 36 F CB 1.405 40.498 39.000 0.154 0.000 1.276 36 F HN 0.411 nan 8.300 nan 0.000 0.446 37 N N 3.807 122.613 118.700 0.177 0.000 2.399 37 N HA 0.046 4.786 4.740 0.001 0.000 0.259 37 N C 0.760 176.355 175.510 0.140 0.000 1.160 37 N CA -0.111 53.015 53.050 0.127 0.000 0.946 37 N CB 0.624 39.157 38.487 0.076 0.000 1.156 37 N HN 0.464 nan 8.380 nan 0.000 0.489 38 L N 2.531 123.834 121.223 0.132 0.000 2.349 38 L HA -0.089 4.252 4.340 0.001 0.000 0.220 38 L C 1.961 178.905 176.870 0.124 0.000 1.130 38 L CA 1.131 56.042 54.840 0.119 0.000 0.791 38 L CB -1.373 40.730 42.059 0.072 0.000 0.918 38 L HN 0.637 nan 8.230 nan 0.000 0.444 39 Q N -0.062 119.795 119.800 0.094 0.000 2.224 39 Q HA -0.150 4.190 4.340 0.001 0.000 0.203 39 Q C 1.485 177.541 176.000 0.093 0.000 0.970 39 Q CA 1.222 57.077 55.803 0.087 0.000 0.865 39 Q CB -0.027 28.750 28.738 0.065 0.000 0.922 39 Q HN 0.415 nan 8.270 nan 0.000 0.445 40 D N -0.835 119.623 120.400 0.096 0.000 2.355 40 D HA 0.212 4.853 4.640 0.001 0.000 0.218 40 D C 0.241 176.601 176.300 0.101 0.000 1.004 40 D CA 1.097 55.152 54.000 0.091 0.000 0.880 40 D CB 0.448 41.302 40.800 0.090 0.000 0.911 40 D HN 0.278 nan 8.370 nan 0.000 0.528 41 G N 0.173 109.043 108.800 0.117 0.000 2.317 41 G HA2 -0.030 3.931 3.960 0.001 0.000 0.445 41 G HA3 -0.030 3.931 3.960 0.001 0.000 0.445 41 G C -1.338 173.629 174.900 0.111 0.000 1.486 41 G CA -1.184 43.991 45.100 0.125 0.000 0.991 41 G HN 0.019 nan 8.290 nan 0.000 0.660 42 F N 3.612 123.554 119.950 -0.013 0.000 2.541 42 F HA 0.456 4.984 4.527 0.001 0.000 0.378 42 F C -0.967 174.755 175.800 -0.130 0.000 1.068 42 F CA -1.470 56.473 58.000 -0.095 0.000 1.199 42 F CB 1.105 39.980 39.000 -0.208 0.000 1.091 42 F HN 0.211 nan 8.300 nan 0.000 0.555 43 P HA -0.008 nan 4.420 nan 0.000 0.238 43 P C -0.837 176.187 177.300 -0.460 0.000 1.729 43 P CA 0.073 62.846 63.100 -0.544 0.000 1.055 43 P CB 0.059 31.233 31.700 -0.877 0.000 1.980 44 L N 3.583 124.720 121.223 -0.142 0.000 2.276 44 L HA 0.234 4.575 4.340 0.001 0.000 0.286 44 L C -0.039 176.812 176.870 -0.032 0.000 1.024 44 L CA -0.804 53.962 54.840 -0.123 0.000 0.826 44 L CB 1.441 43.391 42.059 -0.182 0.000 1.211 44 L HN -0.138 nan 8.230 nan 0.000 0.422 45 V N 4.599 124.440 119.914 -0.121 0.000 2.780 45 V HA -0.097 4.023 4.120 0.001 0.000 0.301 45 V C 1.583 177.783 176.094 0.177 0.000 1.168 45 V CA 1.553 63.822 62.300 -0.051 0.000 1.305 45 V CB 0.504 32.188 31.823 -0.233 0.000 0.858 45 V HN 1.031 nan 8.190 nan 0.000 0.502 46 T N -0.740 113.909 114.554 0.159 0.000 3.000 46 T HA -0.035 4.316 4.350 0.001 0.000 0.248 46 T C 1.236 176.029 174.700 0.156 0.000 1.034 46 T CA 0.520 62.696 62.100 0.127 0.000 1.060 46 T CB -0.086 68.834 68.868 0.087 0.000 0.983 46 T HN 0.764 nan 8.240 nan 0.000 0.482 47 T N 0.145 114.821 114.554 0.204 0.000 3.509 47 T HA 0.328 4.679 4.350 0.001 0.000 0.250 47 T C 0.069 174.856 174.700 0.145 0.000 1.076 47 T CA -0.354 61.889 62.100 0.238 0.000 0.966 47 T CB -0.672 68.264 68.868 0.114 0.000 1.046 47 T HN 0.574 nan 8.240 nan 0.000 0.591 48 K N 0.509 120.992 120.400 0.139 0.000 2.594 48 K HA 0.206 4.527 4.320 0.001 0.000 0.262 48 K C -1.148 175.517 176.600 0.108 0.000 0.954 48 K CA -0.651 55.700 56.287 0.105 0.000 0.917 48 K CB 1.580 34.108 32.500 0.047 0.000 1.343 48 K HN 0.112 nan 8.250 nan 0.000 0.428 49 R N 3.286 123.849 120.500 0.105 0.000 2.449 49 R HA 0.226 4.567 4.340 0.001 0.000 0.296 49 R C -0.990 175.437 176.300 0.212 0.000 1.047 49 R CA 0.267 56.448 56.100 0.134 0.000 1.018 49 R CB 0.237 30.594 30.300 0.095 0.000 0.962 49 R HN 0.647 nan 8.270 nan 0.000 0.428 50 C N 2.101 121.606 119.300 0.342 0.000 3.259 50 C HA 0.647 5.108 4.460 0.001 0.000 0.328 50 C C -1.145 173.986 174.990 0.236 0.000 1.425 50 C CA -0.650 58.497 59.018 0.214 0.000 1.465 50 C CB 1.920 29.680 27.740 0.033 0.000 1.890 50 C HN 1.098 nan 8.230 nan 0.000 0.450 51 H N -1.274 117.768 119.070 -0.046 0.000 3.037 51 H HA 0.619 5.176 4.556 0.001 0.000 0.355 51 H C -0.658 174.559 175.328 -0.186 0.000 1.263 51 H CA -0.809 55.182 56.048 -0.096 0.000 1.129 51 H CB 0.350 30.112 29.762 0.000 0.000 1.861 51 H HN 0.190 nan 8.280 nan 0.000 0.546 52 L N 0.862 121.952 121.223 -0.221 0.000 2.375 52 L HA 0.274 4.614 4.340 0.001 0.000 0.215 52 L C 2.689 179.444 176.870 -0.193 0.000 1.108 52 L CA 0.835 55.462 54.840 -0.355 0.000 0.830 52 L CB -0.853 40.935 42.059 -0.452 0.000 0.959 52 L HN 0.807 nan 8.230 nan 0.000 0.457 53 R N -0.444 120.143 120.500 0.144 0.000 2.168 53 R HA -0.266 4.074 4.340 0.001 0.000 0.242 53 R C 2.344 178.777 176.300 0.222 0.000 1.123 53 R CA 2.496 58.837 56.100 0.401 0.000 0.928 53 R CB -0.374 30.198 30.300 0.453 0.000 0.873 53 R HN 0.272 nan 8.270 nan 0.000 0.434 54 S N 0.084 115.902 115.700 0.197 0.000 2.353 54 S HA -0.130 4.340 4.470 0.001 0.000 0.222 54 S C 1.954 176.627 174.600 0.123 0.000 1.035 54 S CA 1.578 59.925 58.200 0.246 0.000 1.025 54 S CB -0.289 63.127 63.200 0.359 0.000 0.902 54 S HN 0.314 nan 8.310 nan 0.000 0.440 55 I N 1.343 121.723 120.570 -0.317 0.000 2.194 55 I HA -0.230 3.941 4.170 0.001 0.000 0.246 55 I C 2.047 177.963 176.117 -0.335 0.000 1.093 55 I CA 1.242 62.146 61.300 -0.659 0.000 1.355 55 I CB -0.429 36.955 38.000 -1.026 0.000 1.046 55 I HN 0.279 nan 8.210 nan 0.000 0.413 56 I N -0.044 120.345 120.570 -0.301 0.000 2.142 56 I HA -0.330 3.840 4.170 0.001 0.000 0.240 56 I C 2.494 178.582 176.117 -0.049 0.000 1.078 56 I CA 1.768 62.888 61.300 -0.301 0.000 1.343 56 I CB -0.705 37.090 38.000 -0.343 0.000 1.046 56 I HN 0.264 nan 8.210 nan 0.000 0.405 57 H N 0.029 119.214 119.070 0.192 0.000 2.352 57 H HA -0.215 4.342 4.556 0.001 0.000 0.299 57 H C 2.277 177.730 175.328 0.209 0.000 1.097 57 H CA 1.753 57.980 56.048 0.299 0.000 1.311 57 H CB 0.015 29.869 29.762 0.152 0.000 1.377 57 H HN 0.341 nan 8.280 nan 0.000 0.504 58 E N 0.497 120.777 120.200 0.134 0.000 2.038 58 E HA -0.201 4.149 4.350 0.001 0.000 0.195 58 E C 2.088 178.496 176.600 -0.319 0.000 1.000 58 E CA 1.013 57.343 56.400 -0.117 0.000 0.803 58 E CB -0.064 29.557 29.700 -0.132 0.000 0.750 58 E HN 0.251 nan 8.360 nan 0.000 0.448 59 L N 1.090 122.223 121.223 -0.150 0.000 2.012 59 L HA -0.180 4.160 4.340 0.001 0.000 0.210 59 L C 2.247 179.201 176.870 0.139 0.000 1.073 59 L CA 1.571 56.421 54.840 0.016 0.000 0.748 59 L CB -0.475 41.562 42.059 -0.037 0.000 0.891 59 L HN 0.236 nan 8.230 nan 0.000 0.431 60 L N -2.312 119.002 121.223 0.152 0.000 2.191 60 L HA -0.232 4.109 4.340 0.001 0.000 0.212 60 L C 2.334 179.299 176.870 0.158 0.000 1.103 60 L CA 1.254 56.221 54.840 0.212 0.000 0.769 60 L CB -0.719 41.504 42.059 0.274 0.000 0.908 60 L HN 0.509 nan 8.230 nan 0.000 0.438 61 W N 0.687 121.920 121.300 -0.113 0.000 2.379 61 W HA -0.179 4.482 4.660 0.002 0.000 0.307 61 W C 2.272 178.787 176.519 -0.008 0.000 1.200 61 W CA 1.118 58.350 57.345 -0.187 0.000 1.297 61 W CB -0.395 28.972 29.460 -0.156 0.000 1.140 61 W HN -0.026 nan 8.180 nan 0.000 0.507 62 F N 0.607 120.549 119.950 -0.013 0.000 2.069 62 F HA -0.197 4.331 4.527 0.002 0.000 0.298 62 F C 2.359 178.124 175.800 -0.059 0.000 1.113 62 F CA 1.406 59.222 58.000 -0.307 0.000 1.214 62 F CB -1.601 37.069 39.000 -0.550 0.000 0.978 62 F HN -0.189 nan 8.300 nan 0.000 0.474 63 L N -0.437 121.023 121.223 0.394 0.000 2.349 63 L HA -0.213 4.128 4.340 0.001 0.000 0.220 63 L C 2.015 179.097 176.870 0.354 0.000 1.130 63 L CA 0.975 56.123 54.840 0.513 0.000 0.791 63 L CB -0.509 41.866 42.059 0.527 0.000 0.918 63 L HN 0.237 nan 8.230 nan 0.000 0.444 64 Q N -0.512 119.374 119.800 0.144 0.000 2.319 64 Q HA 0.114 4.454 4.340 0.001 0.000 0.202 64 Q C 1.522 177.480 176.000 -0.070 0.000 0.896 64 Q CA 0.769 56.580 55.803 0.014 0.000 0.942 64 Q CB 0.844 29.568 28.738 -0.023 0.000 1.083 64 Q HN 0.537 nan 8.270 nan 0.000 0.510 65 G N 1.944 110.701 108.800 -0.072 0.000 2.153 65 G HA2 -0.237 3.723 3.960 0.001 0.000 0.252 65 G HA3 -0.237 3.723 3.960 0.001 0.000 0.252 65 G C -0.090 174.673 174.900 -0.228 0.000 0.994 65 G CA 0.424 45.453 45.100 -0.117 0.000 0.698 65 G HN 0.335 nan 8.290 nan 0.000 0.521 66 D N 0.364 120.543 120.400 -0.368 0.000 2.345 66 D HA 0.502 5.143 4.640 0.001 0.000 0.247 66 D C 1.558 177.408 176.300 -0.749 0.000 1.108 66 D CA 0.931 54.680 54.000 -0.418 0.000 0.894 66 D CB 0.892 41.503 40.800 -0.315 0.000 1.203 66 D HN 0.376 nan 8.370 nan 0.000 0.430 67 T N -0.202 114.192 114.554 -0.266 0.000 3.262 67 T HA 0.148 4.499 4.350 0.001 0.000 0.300 67 T C 0.297 175.194 174.700 0.328 0.000 0.959 67 T CA -0.722 61.293 62.100 -0.143 0.000 0.936 67 T CB -0.046 68.752 68.868 -0.116 0.000 1.169 67 T HN 0.250 nan 8.240 nan 0.000 0.532 68 N N 2.130 121.116 118.700 0.477 0.000 2.372 68 N HA 0.297 5.038 4.740 0.001 0.000 0.291 68 N C 0.984 176.801 175.510 0.512 0.000 1.024 68 N CA -0.660 52.638 53.050 0.414 0.000 0.873 68 N CB 1.802 40.434 38.487 0.242 0.000 1.206 68 N HN 0.465 nan 8.380 nan 0.000 0.486 69 I N 1.122 121.859 120.570 0.278 0.000 3.492 69 I HA 0.041 4.211 4.170 0.001 0.000 0.305 69 I C 1.366 177.497 176.117 0.023 0.000 1.256 69 I CA 0.212 61.537 61.300 0.042 0.000 1.244 69 I CB -0.283 37.731 38.000 0.024 0.000 1.001 69 I HN 0.340 nan 8.210 nan 0.000 0.536 70 A N 1.608 124.492 122.820 0.107 0.000 1.855 70 A HA -0.235 4.086 4.320 0.001 0.000 0.215 70 A C 2.235 179.868 177.584 0.080 0.000 1.191 70 A CA 1.647 53.730 52.037 0.078 0.000 0.613 70 A CB -1.057 18.006 19.000 0.105 0.000 0.829 70 A HN 0.646 nan 8.150 nan 0.000 0.442 71 Y N 0.756 121.054 120.300 -0.004 0.000 2.128 71 Y HA -0.210 4.341 4.550 0.001 0.000 0.284 71 Y C 2.014 177.778 175.900 -0.227 0.000 1.154 71 Y CA 1.961 60.025 58.100 -0.060 0.000 1.149 71 Y CB -0.320 38.177 38.460 0.062 0.000 0.976 71 Y HN 0.230 nan 8.280 nan 0.000 0.505 72 L N -0.927 120.102 121.223 -0.324 0.000 1.976 72 L HA -0.280 4.061 4.340 0.001 0.000 0.209 72 L C 2.556 179.237 176.870 -0.314 0.000 1.071 72 L CA 2.069 56.651 54.840 -0.430 0.000 0.746 72 L CB -1.161 40.578 42.059 -0.534 0.000 0.890 72 L HN 0.318 nan 8.230 nan 0.000 0.432 73 H N 0.048 118.958 119.070 -0.266 0.000 2.353 73 H HA -0.256 4.301 4.556 0.001 0.000 0.298 73 H C 2.249 177.443 175.328 -0.224 0.000 1.103 73 H CA 2.183 58.114 56.048 -0.195 0.000 1.293 73 H CB 0.052 29.739 29.762 -0.126 0.000 1.372 73 H HN 0.347 nan 8.280 nan 0.000 0.501 74 E N 0.258 120.413 120.200 -0.075 0.000 2.035 74 E HA -0.282 4.069 4.350 0.001 0.000 0.204 74 E C 1.026 177.426 176.600 -0.334 0.000 1.025 74 E CA 1.905 58.208 56.400 -0.161 0.000 0.835 74 E CB -0.180 29.391 29.700 -0.214 0.000 0.764 74 E HN 0.642 nan 8.360 nan 0.000 0.457 75 N N 0.909 119.287 118.700 -0.537 0.000 2.421 75 N HA 0.020 4.761 4.740 0.001 0.000 0.201 75 N C -0.678 174.570 175.510 -0.437 0.000 1.198 75 N CA 0.481 53.175 53.050 -0.594 0.000 0.838 75 N CB -0.065 37.746 38.487 -1.126 0.000 1.011 75 N HN 0.312 nan 8.380 nan 0.000 0.463 76 N N -0.264 118.204 118.700 -0.386 0.000 2.726 76 N HA -0.182 4.558 4.740 0.001 0.000 0.253 76 N C -1.489 173.887 175.510 -0.224 0.000 1.059 76 N CA -0.204 52.655 53.050 -0.319 0.000 0.701 76 N CB -0.673 37.666 38.487 -0.246 0.000 0.899 76 N HN -0.102 nan 8.380 nan 0.000 0.548 77 V N 2.052 121.828 119.914 -0.231 0.000 2.350 77 V HA 0.224 4.345 4.120 0.001 0.000 0.285 77 V C 1.415 177.434 176.094 -0.124 0.000 1.014 77 V CA 0.159 62.380 62.300 -0.132 0.000 0.831 77 V CB 1.284 33.024 31.823 -0.137 0.000 1.000 77 V HN 0.508 nan 8.190 nan 0.000 0.433 78 T N 1.549 116.061 114.554 -0.070 0.000 3.065 78 T HA -0.003 4.348 4.350 0.001 0.000 0.252 78 T C 1.792 176.501 174.700 0.015 0.000 1.099 78 T CA 0.839 62.915 62.100 -0.040 0.000 1.063 78 T CB -0.339 68.509 68.868 -0.033 0.000 0.948 78 T HN 0.644 nan 8.240 nan 0.000 0.506 79 I N 0.019 120.588 120.570 -0.002 0.000 2.358 79 I HA -0.081 4.090 4.170 0.001 0.000 0.257 79 I C 1.874 178.132 176.117 0.236 0.000 1.123 79 I CA 1.835 63.159 61.300 0.040 0.000 1.393 79 I CB -0.839 37.085 38.000 -0.128 0.000 1.073 79 I HN 0.346 nan 8.210 nan 0.000 0.437 80 G N -0.025 108.885 108.800 0.182 0.000 3.863 80 G HA2 0.155 4.116 3.960 0.001 0.000 0.290 80 G HA3 0.155 4.116 3.960 0.001 0.000 0.290 80 G C 0.458 175.532 174.900 0.291 0.000 1.018 80 G CA -0.030 45.278 45.100 0.346 0.000 0.824 80 G HN 0.275 nan 8.290 nan 0.000 0.507 81 D N 0.883 121.364 120.400 0.136 0.000 2.162 81 D HA -0.055 4.586 4.640 0.001 0.000 0.203 81 D C 1.826 178.039 176.300 -0.145 0.000 0.967 81 D CA 0.511 54.519 54.000 0.013 0.000 0.840 81 D CB 0.219 41.008 40.800 -0.019 0.000 0.972 81 D HN 0.223 nan 8.370 nan 0.000 0.482 82 E N -0.404 119.517 120.200 -0.465 0.000 2.510 82 E HA -0.114 4.236 4.350 0.001 0.000 0.202 82 E C 1.027 176.914 176.600 -1.187 0.000 1.072 82 E CA 0.458 56.218 56.400 -1.067 0.000 0.883 82 E CB 0.018 28.543 29.700 -1.959 0.000 0.818 82 E HN 0.593 nan 8.360 nan 0.000 0.548 83 W N -0.695 120.632 121.300 0.045 0.000 2.199 83 W HA 0.387 5.047 4.660 0.001 0.000 0.264 83 W C 0.704 177.254 176.519 0.052 0.000 0.923 83 W CA -0.536 56.840 57.345 0.052 0.000 1.221 83 W CB 0.093 29.596 29.460 0.071 0.000 0.974 83 W HN -0.136 nan 8.180 nan 0.000 0.562 84 A N 1.985 124.925 122.820 0.200 0.000 2.296 84 A HA 0.338 4.659 4.320 0.001 0.000 0.264 84 A C 0.183 177.814 177.584 0.078 0.000 1.097 84 A CA 0.261 52.389 52.037 0.150 0.000 0.811 84 A CB 0.129 19.211 19.000 0.137 0.000 1.072 84 A HN 0.159 nan 8.150 nan 0.000 0.495 85 D N -1.079 119.361 120.400 0.066 0.000 2.506 85 D HA 0.176 4.816 4.640 0.001 0.000 0.272 85 D C 0.698 177.008 176.300 0.016 0.000 1.214 85 D CA -0.235 53.786 54.000 0.035 0.000 1.067 85 D CB 0.210 41.031 40.800 0.034 0.000 1.117 85 D HN 0.600 nan 8.370 nan 0.000 0.578 86 E N -1.329 118.874 120.200 0.005 0.000 2.333 86 E HA -0.218 4.133 4.350 0.001 0.000 0.200 86 E C 0.445 177.040 176.600 -0.009 0.000 1.010 86 E CA 0.897 57.293 56.400 -0.007 0.000 0.841 86 E CB -0.091 29.604 29.700 -0.009 0.000 0.757 86 E HN 0.364 nan 8.360 nan 0.000 0.508 87 N N -1.488 117.214 118.700 0.004 0.000 2.236 87 N HA 0.126 4.867 4.740 0.001 0.000 0.196 87 N C 0.382 175.902 175.510 0.017 0.000 1.114 87 N CA 0.645 53.699 53.050 0.006 0.000 0.859 87 N CB 1.508 40.003 38.487 0.014 0.000 0.982 87 N HN 0.195 nan 8.380 nan 0.000 0.493 88 G N -0.044 108.772 108.800 0.026 0.000 2.141 88 G HA2 -0.220 3.741 3.960 0.001 0.000 0.242 88 G HA3 -0.220 3.741 3.960 0.001 0.000 0.242 88 G C -0.743 174.222 174.900 0.108 0.000 0.982 88 G CA -0.290 44.841 45.100 0.051 0.000 0.662 88 G HN 0.241 nan 8.290 nan 0.000 0.527 89 D N -0.284 120.174 120.400 0.095 0.000 2.210 89 D HA 0.543 5.183 4.640 0.001 0.000 0.249 89 D C 1.377 177.756 176.300 0.132 0.000 1.078 89 D CA -0.255 53.813 54.000 0.113 0.000 0.875 89 D CB 1.502 42.344 40.800 0.070 0.000 1.175 89 D HN 0.142 nan 8.370 nan 0.000 0.440 90 L N 1.220 122.539 121.223 0.159 0.000 2.731 90 L HA 0.265 4.605 4.340 0.001 0.000 0.240 90 L C 1.268 178.181 176.870 0.071 0.000 1.120 90 L CA 0.052 54.988 54.840 0.160 0.000 0.913 90 L CB 0.202 42.416 42.059 0.257 0.000 1.213 90 L HN 0.653 nan 8.230 nan 0.000 0.515 91 G N 1.307 110.132 108.800 0.042 0.000 2.660 91 G HA2 -0.182 3.779 3.960 0.001 0.000 0.215 91 G HA3 -0.182 3.779 3.960 0.001 0.000 0.215 91 G C -2.596 172.269 174.900 -0.058 0.000 1.345 91 G CA -0.466 44.624 45.100 -0.016 0.000 0.877 91 G HN -0.025 nan 8.290 nan 0.000 0.549 92 P HA 0.382 nan 4.420 nan 0.000 0.230 92 P C 0.691 177.869 177.300 -0.204 0.000 1.791 92 P CA 0.485 63.501 63.100 -0.140 0.000 1.020 92 P CB -0.102 31.511 31.700 -0.145 0.000 1.977 93 V N -0.421 119.364 119.914 -0.215 0.000 3.513 93 V HA 0.216 4.337 4.120 0.001 0.000 0.297 93 V C 1.490 177.364 176.094 -0.367 0.000 1.058 93 V CA -0.488 61.597 62.300 -0.358 0.000 1.003 93 V CB -0.656 30.977 31.823 -0.317 0.000 1.236 93 V HN 0.147 nan 8.190 nan 0.000 0.436 94 Y N 1.605 121.705 120.300 -0.332 0.000 2.120 94 Y HA -0.380 4.171 4.550 0.001 0.000 0.200 94 Y C 2.669 178.082 175.900 -0.811 0.000 1.255 94 Y CA 2.967 60.645 58.100 -0.704 0.000 0.923 94 Y CB -2.023 35.612 38.460 -1.375 0.000 0.722 94 Y HN 0.796 nan 8.280 nan 0.000 0.561 95 G N -0.890 107.587 108.800 -0.539 0.000 2.469 95 G HA2 -0.310 3.651 3.960 0.001 0.000 0.220 95 G HA3 -0.310 3.651 3.960 0.001 0.000 0.220 95 G C 1.755 176.599 174.900 -0.095 0.000 1.136 95 G CA 1.321 46.226 45.100 -0.325 0.000 0.759 95 G HN 0.252 nan 8.290 nan 0.000 0.562 96 K N 0.041 120.368 120.400 -0.123 0.000 2.002 96 K HA -0.089 4.231 4.320 0.001 0.000 0.209 96 K C 2.665 179.311 176.600 0.077 0.000 1.048 96 K CA 1.297 57.553 56.287 -0.050 0.000 0.930 96 K CB -0.299 32.142 32.500 -0.099 0.000 0.714 96 K HN 0.215 nan 8.250 nan 0.000 0.438 97 Q N -0.871 118.996 119.800 0.110 0.000 2.167 97 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 97 Q C 2.064 178.386 176.000 0.536 0.000 0.970 97 Q CA 1.069 57.058 55.803 0.309 0.000 0.855 97 Q CB -0.438 28.471 28.738 0.286 0.000 0.911 97 Q HN 0.363 nan 8.270 nan 0.000 0.438 98 W N 1.093 122.509 121.300 0.194 0.000 2.381 98 W HA -0.068 4.592 4.660 0.001 0.000 0.301 98 W C 2.068 178.696 176.519 0.183 0.000 1.205 98 W CA 0.746 58.221 57.345 0.216 0.000 1.285 98 W CB -0.166 29.430 29.460 0.227 0.000 1.133 98 W HN 0.112 nan 8.180 nan 0.000 0.521 99 R N -1.150 119.568 120.500 0.363 0.000 2.225 99 R HA 0.335 4.676 4.340 0.001 0.000 0.194 99 R C 0.311 176.696 176.300 0.143 0.000 0.957 99 R CA 0.873 57.090 56.100 0.195 0.000 1.042 99 R CB -0.304 30.037 30.300 0.068 0.000 1.004 99 R HN -0.013 nan 8.270 nan 0.000 0.509 100 A N 0.606 123.531 122.820 0.175 0.000 3.409 100 A HA 0.155 4.475 4.320 0.001 0.000 0.282 100 A C -1.309 176.471 177.584 0.327 0.000 1.064 100 A CA -0.676 51.474 52.037 0.187 0.000 0.889 100 A CB -0.061 18.929 19.000 -0.017 0.000 1.251 100 A HN 0.288 nan 8.150 nan 0.000 0.538 101 W N 4.407 125.800 121.300 0.156 0.000 2.446 101 W HA 0.358 5.018 4.660 -0.000 0.000 0.316 101 W C -2.903 173.696 176.519 0.133 0.000 1.376 101 W CA -2.197 55.227 57.345 0.131 0.000 1.300 101 W CB 0.839 30.357 29.460 0.097 0.000 1.351 101 W HN 0.356 nan 8.180 nan 0.000 0.530 102 P HA 0.023 nan 4.420 nan 0.000 0.281 102 P C 0.380 177.782 177.300 0.170 0.000 1.286 102 P CA 0.257 63.429 63.100 0.120 0.000 0.772 102 P CB 0.795 32.526 31.700 0.052 0.000 0.862 103 T N 1.883 116.492 114.554 0.093 0.000 2.726 103 T HA 0.222 4.573 4.350 0.001 0.000 0.294 103 T C -1.608 173.116 174.700 0.040 0.000 1.013 103 T CA -1.246 60.921 62.100 0.112 0.000 0.996 103 T CB -0.498 68.390 68.868 0.032 0.000 1.016 103 T HN 0.162 nan 8.240 nan 0.000 0.529 104 P HA 0.120 nan 4.420 nan 0.000 0.236 104 P C 0.366 177.666 177.300 -0.001 0.000 1.177 104 P CA 0.477 63.592 63.100 0.024 0.000 0.773 104 P CB 0.059 31.781 31.700 0.037 0.000 0.878 105 D N -0.913 119.481 120.400 -0.010 0.000 3.035 105 D HA 0.192 4.832 4.640 0.001 0.000 0.290 105 D C 0.698 176.974 176.300 -0.039 0.000 1.360 105 D CA -0.659 53.330 54.000 -0.018 0.000 0.862 105 D CB -0.693 40.102 40.800 -0.008 0.000 1.078 105 D HN 0.071 nan 8.370 nan 0.000 0.487 106 G N 1.596 110.356 108.800 -0.066 0.000 2.273 106 G HA2 -0.301 3.659 3.960 0.001 0.000 0.280 106 G HA3 -0.301 3.659 3.960 0.001 0.000 0.280 106 G C -0.036 174.780 174.900 -0.140 0.000 1.047 106 G CA 0.008 45.055 45.100 -0.089 0.000 0.869 106 G HN 0.529 nan 8.290 nan 0.000 0.502 107 R N -0.867 119.493 120.500 -0.233 0.000 2.836 107 R HA 0.650 4.991 4.340 0.001 0.000 0.269 107 R C -1.040 175.013 176.300 -0.411 0.000 1.010 107 R CA -1.007 54.966 56.100 -0.212 0.000 0.930 107 R CB 1.536 31.798 30.300 -0.064 0.000 1.218 107 R HN 0.338 nan 8.270 nan 0.000 0.473 108 H N 1.465 120.579 119.070 0.073 0.000 2.609 108 H HA 0.370 4.927 4.556 0.002 0.000 0.344 108 H C -0.407 174.977 175.328 0.093 0.000 1.040 108 H CA -0.710 55.400 56.048 0.103 0.000 1.216 108 H CB 2.014 31.822 29.762 0.077 0.000 1.529 108 H HN 0.234 nan 8.280 nan 0.000 0.519 109 I N 2.515 123.218 120.570 0.222 0.000 2.331 109 I HA 0.002 4.172 4.170 0.001 0.000 0.292 109 I C 0.710 176.917 176.117 0.150 0.000 0.998 109 I CA -0.458 60.914 61.300 0.119 0.000 1.267 109 I CB 0.999 38.993 38.000 -0.010 0.000 1.386 109 I HN 0.530 nan 8.210 nan 0.000 0.476 110 D N 6.204 126.669 120.400 0.108 0.000 2.524 110 D HA 0.149 4.790 4.640 0.001 0.000 0.222 110 D C 1.114 177.477 176.300 0.105 0.000 1.142 110 D CA -0.166 53.908 54.000 0.123 0.000 0.973 110 D CB 0.594 41.452 40.800 0.098 0.000 1.025 110 D HN 0.436 nan 8.370 nan 0.000 0.519 111 Q N 1.925 121.780 119.800 0.092 0.000 2.197 111 Q HA -0.175 4.165 4.340 0.001 0.000 0.207 111 Q C 1.634 177.646 176.000 0.020 0.000 0.984 111 Q CA 0.986 56.792 55.803 0.004 0.000 0.869 111 Q CB 0.309 29.017 28.738 -0.050 0.000 0.906 111 Q HN 0.575 nan 8.270 nan 0.000 0.426 112 I N 0.464 121.112 120.570 0.130 0.000 2.113 112 I HA -0.224 3.947 4.170 0.001 0.000 0.238 112 I C 2.251 178.449 176.117 0.135 0.000 1.070 112 I CA 1.577 62.974 61.300 0.161 0.000 1.332 112 I CB -1.673 36.572 38.000 0.409 0.000 1.044 112 I HN 0.173 nan 8.210 nan 0.000 0.402 113 T N 0.965 115.667 114.554 0.247 0.000 2.737 113 T HA -0.173 4.177 4.350 0.001 0.000 0.269 113 T C 1.889 176.626 174.700 0.062 0.000 1.040 113 T CA 2.082 64.291 62.100 0.182 0.000 1.142 113 T CB -0.382 68.616 68.868 0.218 0.000 0.861 113 T HN 0.392 nan 8.240 nan 0.000 0.456 114 T N 1.722 116.298 114.554 0.037 0.000 2.652 114 T HA -0.099 4.252 4.350 0.001 0.000 0.267 114 T C 2.163 176.839 174.700 -0.041 0.000 1.039 114 T CA 1.202 63.296 62.100 -0.010 0.000 1.153 114 T CB -0.624 68.224 68.868 -0.035 0.000 0.863 114 T HN 0.174 nan 8.240 nan 0.000 0.428 115 V N 1.785 121.662 119.914 -0.061 0.000 2.343 115 V HA -0.116 4.005 4.120 0.001 0.000 0.247 115 V C 2.567 178.575 176.094 -0.143 0.000 1.051 115 V CA 1.116 63.352 62.300 -0.106 0.000 1.036 115 V CB -0.682 31.059 31.823 -0.138 0.000 0.654 115 V HN 0.373 nan 8.190 nan 0.000 0.451 116 L N 0.388 121.537 121.223 -0.124 0.000 2.013 116 L HA -0.238 4.103 4.340 0.001 0.000 0.212 116 L C 2.178 178.997 176.870 -0.086 0.000 1.073 116 L CA 2.297 57.063 54.840 -0.124 0.000 0.753 116 L CB -1.565 40.443 42.059 -0.085 0.000 0.890 116 L HN 0.511 nan 8.230 nan 0.000 0.432 117 N N -1.277 117.391 118.700 -0.053 0.000 2.216 117 N HA -0.175 4.566 4.740 0.001 0.000 0.183 117 N C 1.669 177.151 175.510 -0.048 0.000 1.017 117 N CA 0.594 53.620 53.050 -0.040 0.000 0.861 117 N CB 0.063 38.538 38.487 -0.020 0.000 0.986 117 N HN 0.481 nan 8.380 nan 0.000 0.428 118 Q N 0.689 120.455 119.800 -0.056 0.000 2.124 118 Q HA -0.072 4.269 4.340 0.001 0.000 0.202 118 Q C 1.989 177.953 176.000 -0.060 0.000 0.977 118 Q CA 0.910 56.682 55.803 -0.053 0.000 0.850 118 Q CB -0.022 28.686 28.738 -0.049 0.000 0.901 118 Q HN 0.438 nan 8.270 nan 0.000 0.429 119 L N 0.338 121.511 121.223 -0.084 0.000 2.156 119 L HA -0.139 4.202 4.340 0.001 0.000 0.208 119 L C 2.079 178.907 176.870 -0.070 0.000 1.095 119 L CA 1.085 55.872 54.840 -0.087 0.000 0.770 119 L CB -0.242 41.736 42.059 -0.135 0.000 0.914 119 L HN 0.146 nan 8.230 nan 0.000 0.439 120 K N 0.109 120.471 120.400 -0.064 0.000 2.186 120 K HA -0.016 4.304 4.320 0.001 0.000 0.202 120 K C 1.270 177.846 176.600 -0.040 0.000 1.052 120 K CA 1.211 57.468 56.287 -0.049 0.000 0.965 120 K CB 0.055 32.529 32.500 -0.043 0.000 0.746 120 K HN 0.354 nan 8.250 nan 0.000 0.457 121 N N -0.222 118.455 118.700 -0.039 0.000 2.332 121 N HA -0.039 4.702 4.740 0.001 0.000 0.190 121 N C -0.258 175.232 175.510 -0.034 0.000 1.117 121 N CA 0.265 53.295 53.050 -0.032 0.000 0.883 121 N CB 0.785 39.256 38.487 -0.027 0.000 1.089 121 N HN -0.062 nan 8.380 nan 0.000 0.480 122 D N 0.005 120.381 120.400 -0.040 0.000 2.997 122 D HA 0.152 4.793 4.640 0.001 0.000 0.362 122 D C -1.935 174.335 176.300 -0.050 0.000 1.298 122 D CA -1.926 52.049 54.000 -0.041 0.000 0.756 122 D CB 0.670 41.450 40.800 -0.034 0.000 1.216 122 D HN -0.021 nan 8.370 nan 0.000 0.496 123 P HA -0.115 nan 4.420 nan 0.000 0.220 123 P C 0.424 177.656 177.300 -0.113 0.000 1.144 123 P CA 0.900 63.952 63.100 -0.080 0.000 0.800 123 P CB 0.493 32.145 31.700 -0.080 0.000 0.772 124 D N -0.464 119.879 120.400 -0.096 0.000 2.355 124 D HA -0.007 4.634 4.640 0.001 0.000 0.218 124 D C 0.906 177.161 176.300 -0.075 0.000 1.004 124 D CA 0.374 54.309 54.000 -0.109 0.000 0.880 124 D CB -0.142 40.612 40.800 -0.077 0.000 0.911 124 D HN 0.157 nan 8.370 nan 0.000 0.528 125 S N 0.553 116.221 115.700 -0.052 0.000 2.552 125 S HA 0.028 4.498 4.470 0.001 0.000 0.289 125 S C 0.975 175.575 174.600 -0.000 0.000 1.304 125 S CA -0.180 58.006 58.200 -0.025 0.000 1.063 125 S CB 0.611 63.797 63.200 -0.022 0.000 0.848 125 S HN 0.082 nan 8.310 nan 0.000 0.499 126 R N 2.812 123.322 120.500 0.017 0.000 2.515 126 R HA 0.247 4.588 4.340 0.001 0.000 0.294 126 R C 0.609 176.933 176.300 0.039 0.000 1.021 126 R CA -0.017 56.113 56.100 0.051 0.000 1.081 126 R CB 0.241 30.572 30.300 0.052 0.000 1.263 126 R HN 0.524 nan 8.270 nan 0.000 0.557 127 R N 0.225 120.736 120.500 0.017 0.000 2.596 127 R HA 0.281 4.621 4.340 0.001 0.000 0.369 127 R C -0.248 176.038 176.300 -0.023 0.000 1.042 127 R CA -0.131 55.967 56.100 -0.004 0.000 1.120 127 R CB 0.721 31.009 30.300 -0.019 0.000 1.353 127 R HN 0.057 nan 8.270 nan 0.000 0.564 128 I N 2.198 122.774 120.570 0.010 0.000 2.357 128 I HA 0.149 4.320 4.170 0.001 0.000 0.300 128 I C -0.185 175.929 176.117 -0.006 0.000 1.159 128 I CA 0.565 61.880 61.300 0.025 0.000 1.339 128 I CB -0.056 38.004 38.000 0.101 0.000 1.458 128 I HN 0.012 nan 8.210 nan 0.000 0.577 129 I N 5.440 125.924 120.570 -0.144 0.000 2.969 129 I HA 0.559 4.730 4.170 0.001 0.000 0.307 129 I C -0.783 175.015 176.117 -0.531 0.000 1.149 129 I CA -1.015 60.057 61.300 -0.380 0.000 1.008 129 I CB 2.852 40.593 38.000 -0.432 0.000 1.232 129 I HN -0.022 nan 8.210 nan 0.000 0.435 130 V N 2.390 121.757 119.914 -0.912 0.000 2.623 130 V HA 0.522 4.643 4.120 0.001 0.000 0.304 130 V C -0.672 174.932 176.094 -0.816 0.000 1.054 130 V CA -0.449 61.304 62.300 -0.913 0.000 0.882 130 V CB 1.927 32.899 31.823 -1.418 0.000 1.002 130 V HN 0.750 nan 8.190 nan 0.000 0.424 131 S N 2.719 118.250 115.700 -0.281 0.000 2.536 131 S HA 0.793 5.264 4.470 0.001 0.000 0.287 131 S C 0.409 175.354 174.600 0.576 0.000 1.101 131 S CA 0.312 58.599 58.200 0.146 0.000 0.950 131 S CB 2.078 65.437 63.200 0.265 0.000 1.056 131 S HN 1.089 nan 8.310 nan 0.000 0.481 132 A N 3.509 126.717 122.820 0.647 0.000 2.431 132 A HA 0.284 4.605 4.320 0.001 0.000 0.239 132 A C 0.374 178.175 177.584 0.361 0.000 1.230 132 A CA -0.435 51.924 52.037 0.536 0.000 0.928 132 A CB 0.026 19.352 19.000 0.543 0.000 1.006 132 A HN 0.838 nan 8.150 nan 0.000 0.520 133 W N 2.147 123.643 121.300 0.328 0.000 1.518 133 W HA 0.225 4.885 4.660 -0.000 0.000 0.426 133 W C -0.267 176.323 176.519 0.118 0.000 0.675 133 W CA -0.575 56.888 57.345 0.196 0.000 1.936 133 W CB -0.437 29.172 29.460 0.248 0.000 1.749 133 W HN 0.438 nan 8.180 nan 0.000 0.247 134 N N 1.952 120.434 118.700 -0.364 0.000 2.508 134 N HA 0.044 4.784 4.740 0.001 0.000 0.253 134 N C 1.180 176.414 175.510 -0.460 0.000 1.145 134 N CA -0.255 52.359 53.050 -0.726 0.000 0.973 134 N CB 0.766 38.419 38.487 -1.390 0.000 1.305 134 N HN -0.002 nan 8.380 nan 0.000 0.506 135 V N 3.075 122.871 119.914 -0.196 0.000 2.363 135 V HA -0.282 3.839 4.120 0.001 0.000 0.254 135 V C 2.277 178.268 176.094 -0.173 0.000 1.074 135 V CA 2.259 64.469 62.300 -0.150 0.000 1.069 135 V CB -0.822 31.044 31.823 0.071 0.000 0.659 135 V HN 0.825 nan 8.190 nan 0.000 0.455 136 G N -1.065 107.639 108.800 -0.160 0.000 2.776 136 G HA2 -0.088 3.872 3.960 0.001 0.000 0.209 136 G HA3 -0.088 3.872 3.960 0.001 0.000 0.209 136 G C 1.160 175.946 174.900 -0.191 0.000 1.145 136 G CA 0.519 45.535 45.100 -0.140 0.000 0.791 136 G HN 0.637 nan 8.290 nan 0.000 0.530 137 E N -0.472 119.559 120.200 -0.281 0.000 2.641 137 E HA 0.159 4.510 4.350 0.001 0.000 0.224 137 E C 1.892 178.316 176.600 -0.293 0.000 0.951 137 E CA -0.300 55.937 56.400 -0.273 0.000 1.102 137 E CB 0.262 29.770 29.700 -0.320 0.000 1.091 137 E HN 0.346 nan 8.360 nan 0.000 0.507 138 L N 1.097 122.104 121.223 -0.359 0.000 2.351 138 L HA -0.177 4.164 4.340 0.001 0.000 0.220 138 L C 1.066 177.789 176.870 -0.244 0.000 1.127 138 L CA 1.181 55.781 54.840 -0.401 0.000 0.786 138 L CB -0.238 41.515 42.059 -0.509 0.000 0.914 138 L HN -0.040 nan 8.230 nan 0.000 0.443 139 D N -0.831 119.464 120.400 -0.175 0.000 2.349 139 D HA 0.002 4.643 4.640 0.001 0.000 0.214 139 D C 1.450 177.695 176.300 -0.091 0.000 1.063 139 D CA 0.436 54.370 54.000 -0.110 0.000 0.847 139 D CB 0.323 41.075 40.800 -0.080 0.000 0.933 139 D HN 0.209 nan 8.370 nan 0.000 0.513 140 K N -0.622 119.709 120.400 -0.115 0.000 2.373 140 K HA 0.288 4.609 4.320 0.001 0.000 0.200 140 K C 0.327 176.874 176.600 -0.089 0.000 1.054 140 K CA -0.017 56.217 56.287 -0.089 0.000 1.065 140 K CB 0.885 33.327 32.500 -0.097 0.000 0.886 140 K HN 0.063 nan 8.250 nan 0.000 0.546 141 M N 0.563 120.090 119.600 -0.122 0.000 2.188 141 M HA 0.214 4.695 4.480 0.001 0.000 0.357 141 M C 1.039 177.301 176.300 -0.063 0.000 1.204 141 M CA -0.288 54.939 55.300 -0.121 0.000 1.095 141 M CB 1.586 34.060 32.600 -0.210 0.000 1.604 141 M HN 0.081 nan 8.290 nan 0.000 0.464 142 A N 4.092 126.906 122.820 -0.011 0.000 1.972 142 A HA 0.077 4.398 4.320 0.001 0.000 0.219 142 A C 0.417 178.026 177.584 0.042 0.000 1.169 142 A CA 1.210 53.283 52.037 0.060 0.000 0.635 142 A CB -0.387 18.697 19.000 0.141 0.000 0.810 142 A HN 0.688 nan 8.150 nan 0.000 0.446 143 L N -4.863 116.338 121.223 -0.037 0.000 2.455 143 L HA 0.803 5.144 4.340 0.001 0.000 0.264 143 L C -0.235 176.556 176.870 -0.132 0.000 0.968 143 L CA -1.013 53.776 54.840 -0.086 0.000 0.827 143 L CB 1.220 43.181 42.059 -0.165 0.000 1.317 143 L HN 0.059 nan 8.230 nan 0.000 0.407 144 A N 2.241 125.016 122.820 -0.074 0.000 2.454 144 A HA 0.683 5.004 4.320 0.001 0.000 0.260 144 A C -2.168 175.454 177.584 0.063 0.000 1.106 144 A CA -1.116 50.889 52.037 -0.054 0.000 0.780 144 A CB -0.707 18.348 19.000 0.091 0.000 1.044 144 A HN 0.666 nan 8.150 nan 0.000 0.498 145 P HA 0.013 nan 4.420 nan 0.000 0.258 145 P C 0.346 177.914 177.300 0.446 0.000 1.172 145 P CA -0.053 63.136 63.100 0.147 0.000 0.762 145 P CB 0.308 32.129 31.700 0.201 0.000 0.764 146 C N 1.932 121.511 119.300 0.465 0.000 2.576 146 C HA -0.033 4.427 4.460 0.001 0.000 0.281 146 C C 1.275 176.539 174.990 0.456 0.000 1.292 146 C CA 0.437 59.715 59.018 0.432 0.000 1.697 146 C CB -1.764 26.243 27.740 0.444 0.000 2.109 146 C HN 0.679 nan 8.230 nan 0.000 0.497 147 H N -0.079 119.265 119.070 0.457 0.000 2.982 147 H HA 0.587 5.144 4.556 0.001 0.000 0.261 147 H C 0.650 176.340 175.328 0.603 0.000 1.603 147 H CA 0.232 56.518 56.048 0.397 0.000 1.398 147 H CB 0.157 30.128 29.762 0.350 0.000 1.693 147 H HN 0.297 nan 8.280 nan 0.000 0.535 148 A N 3.155 126.315 122.820 0.566 0.000 2.132 148 A HA 0.157 4.477 4.320 0.001 0.000 0.213 148 A C -0.005 178.014 177.584 0.725 0.000 1.154 148 A CA 0.207 52.634 52.037 0.650 0.000 0.753 148 A CB 0.054 19.420 19.000 0.611 0.000 0.826 148 A HN 0.611 nan 8.150 nan 0.000 0.469 149 F N 0.154 120.385 119.950 0.468 0.000 2.623 149 F HA 0.516 5.044 4.527 0.001 0.000 0.323 149 F C -1.758 174.257 175.800 0.359 0.000 1.158 149 F CA -2.119 56.091 58.000 0.350 0.000 1.030 149 F CB 1.095 40.193 39.000 0.165 0.000 1.280 149 F HN 0.147 nan 8.300 nan 0.000 0.474 150 F N 3.346 123.233 119.950 -0.104 0.000 2.599 150 F HA 0.772 5.300 4.527 0.002 0.000 0.311 150 F C -1.363 174.227 175.800 -0.349 0.000 1.076 150 F CA -1.030 56.889 58.000 -0.135 0.000 0.937 150 F CB 1.643 40.579 39.000 -0.106 0.000 1.282 150 F HN 0.635 nan 8.300 nan 0.000 0.460 151 Q N 1.456 121.141 119.800 -0.193 0.000 2.413 151 Q HA 0.650 4.990 4.340 0.001 0.000 0.276 151 Q C -2.129 173.673 176.000 -0.330 0.000 1.099 151 Q CA -0.618 55.037 55.803 -0.246 0.000 0.814 151 Q CB 2.397 31.116 28.738 -0.031 0.000 1.379 151 Q HN 0.699 nan 8.270 nan 0.000 0.436 152 F N 1.144 121.137 119.950 0.072 0.000 2.572 152 F HA 0.680 5.207 4.527 0.001 0.000 0.342 152 F C -0.847 175.074 175.800 0.201 0.000 1.064 152 F CA -0.445 57.634 58.000 0.132 0.000 1.008 152 F CB 1.583 40.629 39.000 0.076 0.000 1.303 152 F HN 0.571 nan 8.300 nan 0.000 0.492 153 Y N -0.207 120.246 120.300 0.255 0.000 2.522 153 Y HA 0.579 5.129 4.550 0.001 0.000 0.326 153 Y C -2.141 173.824 175.900 0.109 0.000 1.198 153 Y CA -1.141 57.037 58.100 0.129 0.000 1.112 153 Y CB 0.975 39.482 38.460 0.079 0.000 1.342 153 Y HN 0.362 nan 8.280 nan 0.000 0.460 154 V N 3.862 123.571 119.914 -0.341 0.000 2.823 154 V HA 1.018 5.138 4.120 0.001 0.000 0.312 154 V C -0.786 175.068 176.094 -0.400 0.000 1.072 154 V CA -0.219 61.951 62.300 -0.216 0.000 0.937 154 V CB 1.551 33.291 31.823 -0.139 0.000 1.013 154 V HN 1.140 nan 8.190 nan 0.000 0.430 155 A N 2.057 124.809 122.820 -0.113 0.000 2.530 155 A HA 0.606 4.927 4.320 0.001 0.000 0.297 155 A C -0.494 177.100 177.584 0.017 0.000 1.059 155 A CA -0.457 51.551 52.037 -0.048 0.000 0.782 155 A CB 0.944 20.012 19.000 0.113 0.000 1.301 155 A HN 0.899 nan 8.150 nan 0.000 0.394 156 D N 1.600 122.001 120.400 0.001 0.000 2.701 156 D HA -0.208 4.432 4.640 0.001 0.000 0.235 156 D C 1.127 177.435 176.300 0.012 0.000 1.155 156 D CA 2.620 56.626 54.000 0.011 0.000 0.649 156 D CB -1.226 39.590 40.800 0.027 0.000 1.050 156 D HN 2.318 nan 8.370 nan 0.000 0.425 157 G N -0.118 108.681 108.800 -0.000 0.000 2.179 157 G HA2 -0.351 3.609 3.960 0.001 0.000 0.257 157 G HA3 -0.351 3.609 3.960 0.001 0.000 0.257 157 G C 0.111 175.020 174.900 0.015 0.000 1.010 157 G CA 0.767 45.869 45.100 0.002 0.000 0.736 157 G HN 0.472 nan 8.290 nan 0.000 0.513 158 K N -0.389 120.030 120.400 0.030 0.000 2.413 158 K HA 0.531 4.852 4.320 0.001 0.000 0.257 158 K C -0.565 176.086 176.600 0.085 0.000 0.946 158 K CA -1.070 55.248 56.287 0.052 0.000 0.823 158 K CB 2.334 34.873 32.500 0.065 0.000 1.109 158 K HN 0.102 nan 8.250 nan 0.000 0.427 159 L N 2.092 123.362 121.223 0.079 0.000 2.319 159 L HA 0.247 4.587 4.340 0.001 0.000 0.280 159 L C -0.599 176.389 176.870 0.198 0.000 1.099 159 L CA 0.702 55.624 54.840 0.136 0.000 0.828 159 L CB 1.085 43.203 42.059 0.097 0.000 1.150 159 L HN 0.501 nan 8.230 nan 0.000 0.442 160 S N 3.542 119.416 115.700 0.291 0.000 2.599 160 S HA 0.748 5.218 4.470 0.001 0.000 0.294 160 S C -1.389 173.390 174.600 0.299 0.000 1.094 160 S CA -0.598 57.761 58.200 0.265 0.000 0.931 160 S CB 1.660 64.987 63.200 0.211 0.000 1.093 160 S HN 0.882 nan 8.310 nan 0.000 0.488 161 C N 2.144 121.569 119.300 0.208 0.000 2.985 161 C HA 0.746 5.206 4.460 0.001 0.000 0.314 161 C C -1.570 173.435 174.990 0.024 0.000 1.215 161 C CA -0.264 58.791 59.018 0.063 0.000 1.414 161 C CB 1.312 29.072 27.740 0.034 0.000 1.842 161 C HN 0.968 nan 8.230 nan 0.000 0.477 162 Q N 3.133 122.888 119.800 -0.075 0.000 2.337 162 Q HA 0.710 5.050 4.340 0.001 0.000 0.270 162 Q C -1.856 174.098 176.000 -0.078 0.000 1.043 162 Q CA -0.653 55.053 55.803 -0.161 0.000 0.794 162 Q CB 1.959 30.602 28.738 -0.158 0.000 1.281 162 Q HN 0.810 nan 8.270 nan 0.000 0.446 163 L N 4.105 125.208 121.223 -0.200 0.000 2.322 163 L HA 0.458 4.799 4.340 0.001 0.000 0.281 163 L C -1.991 174.723 176.870 -0.260 0.000 1.014 163 L CA -0.436 54.300 54.840 -0.173 0.000 0.815 163 L CB 1.376 43.214 42.059 -0.369 0.000 1.247 163 L HN 0.690 nan 8.230 nan 0.000 0.421 164 Y N 4.248 124.482 120.300 -0.109 0.000 2.385 164 Y HA 0.437 4.988 4.550 0.002 0.000 0.341 164 Y C -0.283 175.553 175.900 -0.107 0.000 0.965 164 Y CA -0.043 57.944 58.100 -0.188 0.000 1.180 164 Y CB 0.823 39.225 38.460 -0.097 0.000 1.139 164 Y HN 0.734 nan 8.280 nan 0.000 0.502 165 Q N 6.325 125.727 119.800 -0.663 0.000 2.431 165 Q HA 0.231 4.572 4.340 0.001 0.000 0.249 165 Q C 0.744 176.552 176.000 -0.321 0.000 1.025 165 Q CA -0.681 54.989 55.803 -0.220 0.000 0.835 165 Q CB 0.765 29.507 28.738 0.007 0.000 1.207 165 Q HN 0.953 nan 8.270 nan 0.000 0.490 166 R N 0.969 121.455 120.500 -0.025 0.000 2.148 166 R HA 0.084 4.425 4.340 0.001 0.000 0.227 166 R C 0.418 176.813 176.300 0.158 0.000 1.103 166 R CA 0.600 56.756 56.100 0.094 0.000 0.983 166 R CB 0.253 30.661 30.300 0.180 0.000 0.874 166 R HN 0.209 nan 8.270 nan 0.000 0.451 167 S N -0.694 115.135 115.700 0.215 0.000 2.571 167 S HA 0.535 5.005 4.470 0.001 0.000 0.284 167 S C -1.745 173.047 174.600 0.319 0.000 1.128 167 S CA -0.758 57.629 58.200 0.311 0.000 0.970 167 S CB 1.699 65.091 63.200 0.320 0.000 1.039 167 S HN 0.387 nan 8.310 nan 0.000 0.485 168 C N 4.603 124.057 119.300 0.258 0.000 2.599 168 C HA 0.583 5.044 4.460 0.001 0.000 0.354 168 C C -1.024 173.745 174.990 -0.370 0.000 1.092 168 C CA -0.704 58.382 59.018 0.113 0.000 1.280 168 C CB 0.352 28.275 27.740 0.305 0.000 1.829 168 C HN 0.961 nan 8.230 nan 0.000 0.454 169 D N 4.350 124.701 120.400 -0.082 0.000 2.374 169 D HA 0.240 4.881 4.640 0.001 0.000 0.240 169 D C 1.171 177.509 176.300 0.064 0.000 1.229 169 D CA -0.091 53.901 54.000 -0.014 0.000 0.895 169 D CB 1.166 42.261 40.800 0.492 0.000 1.046 169 D HN 0.441 nan 8.370 nan 0.000 0.498 170 V N 4.159 124.050 119.914 -0.039 0.000 2.324 170 V HA -0.254 3.867 4.120 0.001 0.000 0.250 170 V C 1.966 178.187 176.094 0.212 0.000 1.060 170 V CA 1.742 64.072 62.300 0.050 0.000 1.042 170 V CB -0.837 30.957 31.823 -0.049 0.000 0.650 170 V HN 0.620 nan 8.190 nan 0.000 0.450 171 F N -0.805 119.251 119.950 0.178 0.000 2.187 171 F HA -0.004 4.524 4.527 0.001 0.000 0.295 171 F C 1.930 177.804 175.800 0.123 0.000 1.091 171 F CA 1.546 59.649 58.000 0.172 0.000 1.308 171 F CB 0.081 39.131 39.000 0.084 0.000 1.030 171 F HN 0.008 nan 8.300 nan 0.000 0.487 172 L N -1.013 120.364 121.223 0.256 0.000 2.185 172 L HA 0.218 4.559 4.340 0.001 0.000 0.198 172 L C 2.556 179.468 176.870 0.071 0.000 1.079 172 L CA 1.184 56.111 54.840 0.146 0.000 0.780 172 L CB -1.007 41.245 42.059 0.322 0.000 0.955 172 L HN 0.180 nan 8.230 nan 0.000 0.462 173 G N -0.383 108.501 108.800 0.140 0.000 2.394 173 G HA2 -0.221 3.739 3.960 0.001 0.000 0.215 173 G HA3 -0.221 3.739 3.960 0.001 0.000 0.215 173 G C 1.456 176.411 174.900 0.092 0.000 1.165 173 G CA 0.537 45.712 45.100 0.124 0.000 0.784 173 G HN 0.187 nan 8.290 nan 0.000 0.535 174 L N 1.927 123.170 121.223 0.034 0.000 1.991 174 L HA -0.059 4.282 4.340 0.001 0.000 0.221 174 L C 0.102 176.850 176.870 -0.204 0.000 1.079 174 L CA 2.193 56.980 54.840 -0.088 0.000 0.778 174 L CB -1.326 40.691 42.059 -0.070 0.000 0.893 174 L HN 0.113 nan 8.230 nan 0.000 0.437 175 P HA -0.198 nan 4.420 nan 0.000 0.218 175 P C 1.678 178.847 177.300 -0.218 0.000 1.148 175 P CA 1.465 64.328 63.100 -0.394 0.000 0.822 175 P CB -0.145 31.289 31.700 -0.442 0.000 0.784 176 F N 0.227 120.042 119.950 -0.225 0.000 2.098 176 F HA -0.126 4.401 4.527 0.001 0.000 0.294 176 F C 1.932 177.637 175.800 -0.157 0.000 1.107 176 F CA 1.610 59.505 58.000 -0.175 0.000 1.234 176 F CB -0.733 38.205 39.000 -0.104 0.000 1.002 176 F HN -0.152 nan 8.300 nan 0.000 0.472 177 N N 0.492 119.268 118.700 0.126 0.000 2.069 177 N HA -0.223 4.517 4.740 0.001 0.000 0.191 177 N C 1.923 177.422 175.510 -0.018 0.000 1.031 177 N CA 1.871 54.979 53.050 0.096 0.000 0.852 177 N CB -0.264 38.344 38.487 0.202 0.000 1.018 177 N HN 0.243 nan 8.380 nan 0.000 0.423 178 I N 1.032 121.509 120.570 -0.155 0.000 2.091 178 I HA -0.312 3.858 4.170 0.001 0.000 0.239 178 I C 2.423 178.203 176.117 -0.561 0.000 1.061 178 I CA 1.276 62.369 61.300 -0.346 0.000 1.317 178 I CB -0.458 37.258 38.000 -0.474 0.000 1.031 178 I HN 0.208 nan 8.210 nan 0.000 0.401 179 A N -0.586 121.948 122.820 -0.477 0.000 2.015 179 A HA -0.203 4.117 4.320 0.001 0.000 0.219 179 A C 2.447 179.837 177.584 -0.324 0.000 1.163 179 A CA 1.991 53.773 52.037 -0.425 0.000 0.646 179 A CB -0.642 18.219 19.000 -0.232 0.000 0.806 179 A HN 0.418 nan 8.150 nan 0.000 0.448 180 S N -1.575 113.909 115.700 -0.359 0.000 2.348 180 S HA -0.176 4.295 4.470 0.001 0.000 0.221 180 S C 1.899 176.266 174.600 -0.389 0.000 1.033 180 S CA 1.681 59.671 58.200 -0.351 0.000 1.010 180 S CB -0.493 62.538 63.200 -0.282 0.000 0.891 180 S HN 0.621 nan 8.310 nan 0.000 0.442 181 Y N 1.703 121.740 120.300 -0.438 0.000 2.200 181 Y HA 0.049 4.600 4.550 0.001 0.000 0.290 181 Y C 2.693 178.313 175.900 -0.467 0.000 1.137 181 Y CA 0.798 58.616 58.100 -0.469 0.000 1.163 181 Y CB -0.929 37.155 38.460 -0.628 0.000 0.988 181 Y HN 0.352 nan 8.280 nan 0.000 0.518 182 A N 0.286 122.765 122.820 -0.569 0.000 1.903 182 A HA -0.227 4.093 4.320 0.001 0.000 0.219 182 A C 2.305 179.865 177.584 -0.039 0.000 1.191 182 A CA 1.796 53.571 52.037 -0.437 0.000 0.638 182 A CB -1.098 17.365 19.000 -0.895 0.000 0.823 182 A HN 0.460 nan 8.150 nan 0.000 0.451 183 L N -1.043 120.171 121.223 -0.014 0.000 2.017 183 L HA -0.160 4.181 4.340 0.001 0.000 0.208 183 L C 2.524 179.381 176.870 -0.022 0.000 1.073 183 L CA 2.276 57.136 54.840 0.033 0.000 0.745 183 L CB -0.772 41.161 42.059 -0.210 0.000 0.894 183 L HN 0.487 nan 8.230 nan 0.000 0.432 184 L N -0.573 120.600 121.223 -0.083 0.000 2.079 184 L HA -0.176 4.165 4.340 0.001 0.000 0.210 184 L C 2.424 179.351 176.870 0.095 0.000 1.081 184 L CA 1.488 56.315 54.840 -0.022 0.000 0.752 184 L CB -0.612 41.409 42.059 -0.064 0.000 0.896 184 L HN -0.010 nan 8.230 nan 0.000 0.433 185 V N -0.537 119.464 119.914 0.145 0.000 2.261 185 V HA -0.343 3.777 4.120 0.001 0.000 0.246 185 V C 2.558 178.712 176.094 0.100 0.000 1.047 185 V CA 2.065 64.482 62.300 0.195 0.000 1.015 185 V CB -0.890 31.036 31.823 0.172 0.000 0.642 185 V HN 0.565 nan 8.190 nan 0.000 0.446 186 H N -0.944 118.167 119.070 0.068 0.000 2.387 186 H HA -0.167 4.390 4.556 0.001 0.000 0.299 186 H C 2.355 177.708 175.328 0.042 0.000 1.099 186 H CA 2.119 58.209 56.048 0.070 0.000 1.315 186 H CB -0.056 29.764 29.762 0.098 0.000 1.380 186 H HN 0.387 nan 8.280 nan 0.000 0.513 187 M N -0.621 119.039 119.600 0.101 0.000 2.098 187 M HA -0.155 4.325 4.480 0.001 0.000 0.262 187 M C 2.495 178.814 176.300 0.032 0.000 1.072 187 M CA 1.146 56.433 55.300 -0.022 0.000 1.133 187 M CB -0.070 32.380 32.600 -0.249 0.000 1.344 187 M HN 0.126 nan 8.290 nan 0.000 0.414 188 M N 0.244 119.839 119.600 -0.007 0.000 2.108 188 M HA -0.158 4.323 4.480 0.001 0.000 0.261 188 M C 2.503 178.771 176.300 -0.053 0.000 1.066 188 M CA 1.936 57.187 55.300 -0.082 0.000 1.107 188 M CB -1.360 31.114 32.600 -0.211 0.000 1.356 188 M HN 0.375 nan 8.290 nan 0.000 0.406 189 A N -0.240 122.573 122.820 -0.012 0.000 1.865 189 A HA -0.268 4.052 4.320 0.001 0.000 0.217 189 A C 2.119 179.713 177.584 0.016 0.000 1.191 189 A CA 2.202 54.235 52.037 -0.007 0.000 0.623 189 A CB -1.022 17.967 19.000 -0.017 0.000 0.826 189 A HN 0.627 nan 8.150 nan 0.000 0.444 190 Q N -1.387 118.449 119.800 0.060 0.000 2.061 190 Q HA -0.261 4.080 4.340 0.001 0.000 0.204 190 Q C 2.086 178.118 176.000 0.054 0.000 0.984 190 Q CA 1.755 57.605 55.803 0.079 0.000 0.846 190 Q CB -0.186 28.641 28.738 0.148 0.000 0.902 190 Q HN 0.586 nan 8.270 nan 0.000 0.421 191 Q N -0.715 119.120 119.800 0.060 0.000 2.368 191 Q HA -0.112 4.229 4.340 0.001 0.000 0.210 191 Q C 1.375 177.363 176.000 -0.021 0.000 0.982 191 Q CA 0.932 56.744 55.803 0.016 0.000 0.884 191 Q CB -0.044 28.696 28.738 0.003 0.000 0.933 191 Q HN 0.464 nan 8.270 nan 0.000 0.460 192 C N 0.302 119.586 119.300 -0.026 0.000 3.125 192 C HA 0.156 4.617 4.460 0.001 0.000 0.284 192 C C 0.035 175.011 174.990 -0.023 0.000 1.386 192 C CA -0.735 58.261 59.018 -0.038 0.000 1.763 192 C CB -0.191 27.512 27.740 -0.063 0.000 2.377 192 C HN 0.428 nan 8.230 nan 0.000 0.620 193 D N 1.014 121.409 120.400 -0.009 0.000 2.837 193 D HA -0.148 4.493 4.640 0.001 0.000 0.230 193 D C -0.084 176.214 176.300 -0.004 0.000 1.152 193 D CA 0.914 54.912 54.000 -0.004 0.000 0.736 193 D CB -1.043 39.752 40.800 -0.008 0.000 1.084 193 D HN 0.476 nan 8.370 nan 0.000 0.429 194 L N -0.206 121.013 121.223 -0.005 0.000 2.331 194 L HA 0.465 4.805 4.340 0.001 0.000 0.268 194 L C 1.017 177.888 176.870 0.002 0.000 1.015 194 L CA -0.799 54.039 54.840 -0.004 0.000 0.807 194 L CB 1.374 43.427 42.059 -0.009 0.000 1.293 194 L HN -0.188 nan 8.230 nan 0.000 0.451 195 E N -0.373 119.830 120.200 0.004 0.000 2.232 195 E HA 0.385 4.735 4.350 0.001 0.000 0.265 195 E C -1.094 175.496 176.600 -0.017 0.000 1.001 195 E CA -0.798 55.601 56.400 -0.000 0.000 0.870 195 E CB 2.374 32.082 29.700 0.013 0.000 1.175 195 E HN 0.367 nan 8.360 nan 0.000 0.407 196 V N -0.110 119.765 119.914 -0.065 0.000 2.649 196 V HA 0.625 4.745 4.120 0.001 0.000 0.292 196 V C 0.376 176.462 176.094 -0.014 0.000 1.055 196 V CA 0.134 62.370 62.300 -0.107 0.000 1.023 196 V CB 1.006 32.606 31.823 -0.372 0.000 0.992 196 V HN 0.763 nan 8.190 nan 0.000 0.480 197 G N 3.153 111.976 108.800 0.038 0.000 3.345 197 G HA2 0.392 4.353 3.960 0.001 0.000 0.202 197 G HA3 0.392 4.353 3.960 0.001 0.000 0.202 197 G C -0.659 174.297 174.900 0.094 0.000 1.740 197 G CA -0.257 44.888 45.100 0.076 0.000 0.806 197 G HN 0.700 nan 8.290 nan 0.000 0.718 198 D N -0.309 120.159 120.400 0.113 0.000 2.198 198 D HA 0.486 5.127 4.640 0.001 0.000 0.247 198 D C -1.473 174.946 176.300 0.199 0.000 1.010 198 D CA -0.293 53.782 54.000 0.125 0.000 0.880 198 D CB 2.353 43.179 40.800 0.043 0.000 1.209 198 D HN 0.066 nan 8.370 nan 0.000 0.451 199 F N 2.076 122.096 119.950 0.115 0.000 2.375 199 F HA 0.377 4.904 4.527 0.001 0.000 0.361 199 F C -1.174 174.730 175.800 0.174 0.000 1.117 199 F CA -0.851 57.234 58.000 0.141 0.000 1.037 199 F CB 0.800 39.897 39.000 0.161 0.000 1.192 199 F HN -0.020 nan 8.300 nan 0.000 0.452 200 V N 6.866 126.450 119.914 -0.549 0.000 2.383 200 V HA 0.115 4.236 4.120 0.001 0.000 0.275 200 V C -0.886 174.728 176.094 -0.801 0.000 1.036 200 V CA -0.583 61.405 62.300 -0.520 0.000 0.889 200 V CB 0.896 32.530 31.823 -0.314 0.000 0.985 200 V HN 0.831 nan 8.190 nan 0.000 0.459 201 W N 4.761 125.624 121.300 -0.729 0.000 2.429 201 W HA 0.638 5.299 4.660 0.002 0.000 0.314 201 W C -0.115 176.237 176.519 -0.277 0.000 1.062 201 W CA -0.066 56.976 57.345 -0.504 0.000 1.211 201 W CB 1.589 30.966 29.460 -0.138 0.000 1.305 201 W HN 0.535 nan 8.180 nan 0.000 0.476 202 T N 4.559 118.433 114.554 -1.134 0.000 2.861 202 T HA 0.712 5.063 4.350 0.001 0.000 0.287 202 T C -0.321 173.346 174.700 -1.721 0.000 1.003 202 T CA -0.568 60.903 62.100 -1.049 0.000 0.977 202 T CB 1.519 70.035 68.868 -0.587 0.000 0.996 202 T HN 0.581 nan 8.240 nan 0.000 0.448 203 G N 0.318 108.325 108.800 -1.321 0.000 2.563 203 G HA2 0.627 4.587 3.960 0.001 0.000 0.302 203 G HA3 0.627 4.587 3.960 0.001 0.000 0.302 203 G C 0.371 174.894 174.900 -0.629 0.000 1.301 203 G CA -0.438 44.034 45.100 -1.046 0.000 0.965 203 G HN 0.829 nan 8.290 nan 0.000 0.480 204 G N -0.439 108.088 108.800 -0.455 0.000 2.568 204 G HA2 0.168 4.129 3.960 0.001 0.000 0.212 204 G HA3 0.168 4.129 3.960 0.001 0.000 0.212 204 G C -0.035 174.983 174.900 0.197 0.000 1.821 204 G CA 0.116 45.131 45.100 -0.141 0.000 0.904 204 G HN 0.558 nan 8.290 nan 0.000 0.566 205 D N 1.565 122.192 120.400 0.377 0.000 2.383 205 D HA 0.226 4.867 4.640 0.001 0.000 0.245 205 D C -0.472 176.022 176.300 0.324 0.000 1.263 205 D CA 0.182 54.419 54.000 0.394 0.000 0.936 205 D CB 0.052 41.038 40.800 0.311 0.000 1.053 205 D HN -0.058 nan 8.370 nan 0.000 0.507 206 T N 5.593 120.282 114.554 0.226 0.000 2.811 206 T HA 0.165 4.515 4.350 0.001 0.000 0.309 206 T C 0.132 174.854 174.700 0.038 0.000 1.005 206 T CA -0.631 61.527 62.100 0.097 0.000 0.955 206 T CB 0.170 69.107 68.868 0.115 0.000 0.970 206 T HN 0.388 nan 8.240 nan 0.000 0.496 207 H N 1.953 121.025 119.070 0.004 0.000 2.710 207 H HA 0.733 5.290 4.556 0.001 0.000 0.361 207 H C -1.393 173.869 175.328 -0.109 0.000 1.175 207 H CA -1.566 54.429 56.048 -0.089 0.000 1.206 207 H CB 1.471 31.114 29.762 -0.197 0.000 1.750 207 H HN 0.267 nan 8.280 nan 0.000 0.553 208 L N 2.426 123.638 121.223 -0.018 0.000 2.372 208 L HA 0.252 4.592 4.340 0.001 0.000 0.273 208 L C -1.321 175.549 176.870 -0.000 0.000 0.989 208 L CA -0.725 54.125 54.840 0.017 0.000 0.841 208 L CB 0.447 42.517 42.059 0.018 0.000 1.225 208 L HN 0.515 nan 8.230 nan 0.000 0.414 209 Y N 2.598 122.978 120.300 0.132 0.000 2.712 209 Y HA -0.041 4.510 4.550 0.001 0.000 0.333 209 Y C 1.927 177.779 175.900 -0.081 0.000 1.225 209 Y CA 0.773 58.842 58.100 -0.052 0.000 1.499 209 Y CB 0.682 38.920 38.460 -0.370 0.000 1.288 209 Y HN 0.699 nan 8.280 nan 0.000 0.575 210 S N 1.373 117.134 115.700 0.102 0.000 2.440 210 S HA -0.170 4.301 4.470 0.001 0.000 0.238 210 S C 1.236 175.857 174.600 0.036 0.000 1.010 210 S CA 1.277 59.510 58.200 0.056 0.000 0.972 210 S CB -0.338 62.892 63.200 0.051 0.000 0.774 210 S HN 0.765 nan 8.310 nan 0.000 0.501 211 N N 0.177 118.874 118.700 -0.005 0.000 2.376 211 N HA 0.048 4.788 4.740 0.001 0.000 0.249 211 N C 0.001 175.562 175.510 0.085 0.000 1.140 211 N CA -0.004 53.045 53.050 -0.002 0.000 0.870 211 N CB -0.468 37.998 38.487 -0.036 0.000 1.124 211 N HN 0.510 nan 8.380 nan 0.000 0.505 212 H N -1.144 117.911 119.070 -0.025 0.000 3.398 212 H HA 0.266 4.822 4.556 0.001 0.000 0.260 212 H C 1.109 176.330 175.328 -0.178 0.000 1.189 212 H CA -0.516 55.432 56.048 -0.166 0.000 1.145 212 H CB 0.694 30.391 29.762 -0.107 0.000 1.599 212 H HN -0.017 nan 8.280 nan 0.000 0.615 213 M N 0.916 120.530 119.600 0.023 0.000 2.080 213 M HA -0.167 4.313 4.480 0.001 0.000 0.260 213 M C 1.287 177.552 176.300 -0.058 0.000 1.068 213 M CA 1.459 56.727 55.300 -0.054 0.000 1.109 213 M CB -0.541 32.070 32.600 0.017 0.000 1.342 213 M HN 0.312 nan 8.290 nan 0.000 0.405 214 D N 0.322 120.737 120.400 0.025 0.000 2.084 214 D HA -0.167 4.474 4.640 0.001 0.000 0.194 214 D C 2.109 178.413 176.300 0.007 0.000 0.990 214 D CA 1.277 55.319 54.000 0.070 0.000 0.826 214 D CB -0.404 40.421 40.800 0.041 0.000 0.971 214 D HN 0.503 nan 8.370 nan 0.000 0.453 215 Q N 0.370 120.098 119.800 -0.120 0.000 2.364 215 Q HA -0.053 4.288 4.340 0.001 0.000 0.207 215 Q C 1.790 177.766 176.000 -0.039 0.000 0.970 215 Q CA 0.907 56.621 55.803 -0.149 0.000 0.888 215 Q CB -0.920 27.570 28.738 -0.413 0.000 0.951 215 Q HN 0.160 nan 8.270 nan 0.000 0.469 216 T N 1.237 115.736 114.554 -0.093 0.000 2.770 216 T HA -0.090 4.261 4.350 0.001 0.000 0.263 216 T C 1.546 176.224 174.700 -0.037 0.000 1.039 216 T CA 1.303 63.394 62.100 -0.015 0.000 1.142 216 T CB -0.247 68.545 68.868 -0.126 0.000 0.868 216 T HN 0.444 nan 8.240 nan 0.000 0.435 217 H N 0.614 119.703 119.070 0.032 0.000 2.421 217 H HA 0.025 4.582 4.556 0.001 0.000 0.298 217 H C 2.252 177.591 175.328 0.018 0.000 1.087 217 H CA 0.942 57.001 56.048 0.018 0.000 1.330 217 H CB -0.498 29.269 29.762 0.009 0.000 1.388 217 H HN 0.198 nan 8.280 nan 0.000 0.526 218 L N 1.170 122.476 121.223 0.138 0.000 2.005 218 L HA -0.157 4.183 4.340 0.001 0.000 0.207 218 L C 2.550 179.456 176.870 0.059 0.000 1.072 218 L CA 1.823 56.713 54.840 0.084 0.000 0.744 218 L CB -0.798 41.303 42.059 0.071 0.000 0.895 218 L HN 0.122 nan 8.230 nan 0.000 0.433 219 Q N -0.776 119.082 119.800 0.096 0.000 2.170 219 Q HA -0.185 4.156 4.340 0.001 0.000 0.203 219 Q C 2.187 178.209 176.000 0.037 0.000 0.976 219 Q CA 1.732 57.584 55.803 0.083 0.000 0.858 219 Q CB -0.212 28.638 28.738 0.187 0.000 0.907 219 Q HN 0.641 nan 8.270 nan 0.000 0.433 220 L N 0.415 121.666 121.223 0.047 0.000 2.362 220 L HA -0.096 4.245 4.340 0.001 0.000 0.219 220 L C 2.323 179.204 176.870 0.018 0.000 1.134 220 L CA 1.074 55.932 54.840 0.029 0.000 0.807 220 L CB -0.239 41.847 42.059 0.044 0.000 0.927 220 L HN 0.318 nan 8.230 nan 0.000 0.447 221 S N -1.091 114.615 115.700 0.010 0.000 2.562 221 S HA 0.052 4.523 4.470 0.001 0.000 0.221 221 S C 0.970 175.537 174.600 -0.055 0.000 0.975 221 S CA -0.320 57.875 58.200 -0.008 0.000 0.918 221 S CB 0.011 63.211 63.200 -0.000 0.000 0.772 221 S HN 0.290 nan 8.310 nan 0.000 0.531 222 R N 0.967 121.398 120.500 -0.116 0.000 2.500 222 R HA 0.516 4.857 4.340 0.001 0.000 0.277 222 R C -0.816 175.436 176.300 -0.079 0.000 1.026 222 R CA -0.573 55.372 56.100 -0.258 0.000 1.058 222 R CB 0.567 30.463 30.300 -0.673 0.000 1.078 222 R HN 0.148 nan 8.270 nan 0.000 0.509 223 E N 3.509 123.734 120.200 0.042 0.000 2.146 223 E HA 0.202 4.553 4.350 0.001 0.000 0.282 223 E C -2.210 174.525 176.600 0.225 0.000 0.989 223 E CA -2.274 54.206 56.400 0.133 0.000 0.799 223 E CB 0.864 30.642 29.700 0.129 0.000 1.088 223 E HN 0.214 nan 8.360 nan 0.000 0.397 224 P HA -0.011 nan 4.420 nan 0.000 0.266 224 P C -0.566 176.805 177.300 0.118 0.000 1.193 224 P CA 0.255 63.446 63.100 0.152 0.000 0.770 224 P CB 0.734 32.509 31.700 0.124 0.000 0.836 225 R N 1.943 122.495 120.500 0.087 0.000 2.902 225 R HA 0.518 4.859 4.340 0.001 0.000 0.258 225 R C -2.262 174.067 176.300 0.048 0.000 1.071 225 R CA -2.140 53.979 56.100 0.032 0.000 1.024 225 R CB -0.004 30.263 30.300 -0.056 0.000 1.184 225 R HN 0.326 nan 8.270 nan 0.000 0.492 226 P HA -0.067 nan 4.420 nan 0.000 0.263 226 P C -0.434 176.916 177.300 0.083 0.000 1.168 226 P CA 0.489 63.622 63.100 0.055 0.000 0.759 226 P CB 0.360 32.083 31.700 0.038 0.000 0.782 227 L N 5.507 126.790 121.223 0.099 0.000 2.439 227 L HA 0.249 4.589 4.340 0.001 0.000 0.269 227 L C -1.372 175.576 176.870 0.131 0.000 1.179 227 L CA -1.583 53.333 54.840 0.126 0.000 0.828 227 L CB -0.078 42.046 42.059 0.108 0.000 1.106 227 L HN 0.344 nan 8.230 nan 0.000 0.467 228 P HA 0.200 nan 4.420 nan 0.000 0.279 228 P C -1.534 175.821 177.300 0.092 0.000 1.276 228 P CA -0.721 62.454 63.100 0.125 0.000 0.801 228 P CB 1.133 32.910 31.700 0.128 0.000 1.127 229 K N 0.429 120.851 120.400 0.037 0.000 2.292 229 K HA 0.473 4.793 4.320 0.001 0.000 0.257 229 K C -1.000 175.554 176.600 -0.077 0.000 0.940 229 K CA -0.872 55.429 56.287 0.024 0.000 0.811 229 K CB 0.919 33.437 32.500 0.030 0.000 1.120 229 K HN 0.264 nan 8.250 nan 0.000 0.428 230 L N 4.982 126.132 121.223 -0.122 0.000 2.326 230 L HA 0.485 4.826 4.340 0.001 0.000 0.278 230 L C -1.354 175.423 176.870 -0.155 0.000 1.092 230 L CA -0.123 54.545 54.840 -0.287 0.000 0.810 230 L CB 0.801 42.550 42.059 -0.516 0.000 1.153 230 L HN 0.707 nan 8.230 nan 0.000 0.439 231 I N 5.857 126.343 120.570 -0.140 0.000 2.447 231 I HA 0.383 4.553 4.170 0.001 0.000 0.287 231 I C -0.604 175.468 176.117 -0.075 0.000 1.023 231 I CA -0.034 61.221 61.300 -0.075 0.000 1.083 231 I CB 1.663 39.622 38.000 -0.067 0.000 1.245 231 I HN 0.415 nan 8.210 nan 0.000 0.434 232 I N 6.733 127.275 120.570 -0.046 0.000 2.312 232 I HA 0.267 4.438 4.170 0.001 0.000 0.290 232 I C 0.900 176.957 176.117 -0.100 0.000 1.008 232 I CA -0.510 60.731 61.300 -0.098 0.000 1.226 232 I CB 1.030 39.038 38.000 0.013 0.000 1.371 232 I HN 0.559 nan 8.210 nan 0.000 0.468 233 K N 4.454 124.762 120.400 -0.153 0.000 2.432 233 K HA 0.078 4.399 4.320 0.001 0.000 0.196 233 K C 0.665 177.208 176.600 -0.096 0.000 1.038 233 K CA 0.617 56.840 56.287 -0.108 0.000 0.986 233 K CB 0.195 32.629 32.500 -0.110 0.000 0.782 233 K HN 0.452 nan 8.250 nan 0.000 0.485 234 R N 0.544 120.974 120.500 -0.118 0.000 2.808 234 R HA 0.252 4.593 4.340 0.001 0.000 0.272 234 R C -1.454 174.779 176.300 -0.112 0.000 0.995 234 R CA -0.755 55.278 56.100 -0.113 0.000 0.917 234 R CB 1.304 31.521 30.300 -0.139 0.000 1.217 234 R HN -0.224 nan 8.270 nan 0.000 0.471 235 K N 3.948 124.276 120.400 -0.120 0.000 2.484 235 K HA 0.350 4.670 4.320 0.001 0.000 0.226 235 K C -2.354 174.113 176.600 -0.222 0.000 1.031 235 K CA -1.795 54.413 56.287 -0.132 0.000 1.026 235 K CB 1.152 33.616 32.500 -0.062 0.000 1.412 235 K HN 0.375 nan 8.250 nan 0.000 0.492 236 P HA -0.115 nan 4.420 nan 0.000 0.270 236 P C 0.025 177.175 177.300 -0.249 0.000 1.221 236 P CA 0.150 63.001 63.100 -0.415 0.000 0.788 236 P CB 0.504 31.728 31.700 -0.794 0.000 0.904 237 E N -0.539 119.566 120.200 -0.159 0.000 2.476 237 E HA 0.107 4.457 4.350 0.001 0.000 0.191 237 E C -0.077 176.480 176.600 -0.070 0.000 1.064 237 E CA -0.200 56.146 56.400 -0.091 0.000 0.866 237 E CB 0.176 29.845 29.700 -0.051 0.000 0.952 237 E HN 0.218 nan 8.360 nan 0.000 0.492 238 S N -0.167 115.469 115.700 -0.106 0.000 2.537 238 S HA 0.188 4.658 4.470 0.001 0.000 0.271 238 S C 0.031 174.550 174.600 -0.134 0.000 1.148 238 S CA -0.878 57.279 58.200 -0.070 0.000 0.868 238 S CB 1.358 64.598 63.200 0.068 0.000 1.115 238 S HN 0.293 nan 8.310 nan 0.000 0.461 239 I N 2.624 123.050 120.570 -0.240 0.000 3.083 239 I HA 0.055 4.226 4.170 0.001 0.000 0.273 239 I C 0.006 176.061 176.117 -0.103 0.000 1.297 239 I CA 1.121 62.345 61.300 -0.125 0.000 1.452 239 I CB -0.134 37.653 38.000 -0.355 0.000 1.078 239 I HN 0.679 nan 8.210 nan 0.000 0.484 240 F N -0.245 119.822 119.950 0.195 0.000 2.695 240 F HA 0.162 4.690 4.527 0.001 0.000 0.303 240 F C 0.972 176.853 175.800 0.135 0.000 1.091 240 F CA -0.220 57.887 58.000 0.178 0.000 1.300 240 F CB -0.111 38.962 39.000 0.122 0.000 1.071 240 F HN 0.040 nan 8.300 nan 0.000 0.578 241 D N -0.903 119.599 120.400 0.170 0.000 2.525 241 D HA 0.049 4.690 4.640 0.001 0.000 0.229 241 D C -0.290 175.992 176.300 -0.029 0.000 1.202 241 D CA 0.066 54.101 54.000 0.059 0.000 0.828 241 D CB -0.149 40.637 40.800 -0.023 0.000 1.008 241 D HN 0.147 nan 8.370 nan 0.000 0.493 242 Y N 0.862 121.219 120.300 0.096 0.000 2.304 242 Y HA 0.300 4.851 4.550 0.001 0.000 0.327 242 Y C 1.179 177.143 175.900 0.106 0.000 1.209 242 Y CA -0.056 58.081 58.100 0.062 0.000 1.299 242 Y CB 1.082 39.622 38.460 0.134 0.000 1.249 242 Y HN -0.413 nan 8.280 nan 0.000 0.519 243 R N 2.052 122.669 120.500 0.196 0.000 2.670 243 R HA 0.183 4.524 4.340 0.001 0.000 0.289 243 R C 0.492 176.921 176.300 0.214 0.000 0.965 243 R CA -0.793 55.434 56.100 0.212 0.000 0.899 243 R CB 1.061 31.438 30.300 0.128 0.000 1.173 243 R HN 0.785 nan 8.270 nan 0.000 0.456 244 F N 2.264 122.332 119.950 0.198 0.000 2.141 244 F HA -0.259 4.268 4.527 0.001 0.000 0.300 244 F C 1.150 177.011 175.800 0.101 0.000 1.079 244 F CA 1.982 60.085 58.000 0.173 0.000 1.264 244 F CB 0.352 39.407 39.000 0.092 0.000 1.011 244 F HN 0.611 nan 8.300 nan 0.000 0.487 245 E N -0.145 120.127 120.200 0.120 0.000 2.526 245 E HA -0.095 4.256 4.350 0.001 0.000 0.198 245 E C 1.174 177.661 176.600 -0.188 0.000 1.091 245 E CA 0.735 57.129 56.400 -0.010 0.000 0.880 245 E CB -0.514 29.243 29.700 0.095 0.000 0.873 245 E HN 0.461 nan 8.360 nan 0.000 0.527 246 D N -0.365 119.810 120.400 -0.376 0.000 2.348 246 D HA 0.018 4.659 4.640 0.001 0.000 0.211 246 D C -0.343 175.508 176.300 -0.748 0.000 0.998 246 D CA 0.350 54.013 54.000 -0.562 0.000 0.873 246 D CB 0.191 40.595 40.800 -0.661 0.000 0.925 246 D HN 0.139 nan 8.370 nan 0.000 0.524 247 F N 1.141 120.921 119.950 -0.284 0.000 2.450 247 F HA 0.409 4.937 4.527 0.001 0.000 0.332 247 F C 0.865 176.456 175.800 -0.348 0.000 1.093 247 F CA -0.610 57.179 58.000 -0.352 0.000 1.003 247 F CB 1.402 40.113 39.000 -0.481 0.000 1.151 247 F HN -0.401 nan 8.300 nan 0.000 0.474 248 E N 2.458 122.584 120.200 -0.124 0.000 2.367 248 E HA 0.530 4.880 4.350 0.001 0.000 0.273 248 E C -1.365 175.110 176.600 -0.209 0.000 0.903 248 E CA -0.594 55.715 56.400 -0.153 0.000 0.764 248 E CB 3.263 32.896 29.700 -0.111 0.000 1.252 248 E HN 0.289 nan 8.360 nan 0.000 0.446 249 I N 1.782 122.237 120.570 -0.192 0.000 2.512 249 I HA 0.206 4.376 4.170 0.001 0.000 0.287 249 I C -0.465 175.596 176.117 -0.093 0.000 1.069 249 I CA -0.443 60.727 61.300 -0.217 0.000 1.056 249 I CB 1.790 39.588 38.000 -0.337 0.000 1.229 249 I HN 0.524 nan 8.210 nan 0.000 0.429 250 E N 4.861 125.025 120.200 -0.060 0.000 2.176 250 E HA 0.562 4.913 4.350 0.001 0.000 0.267 250 E C 0.543 177.160 176.600 0.029 0.000 0.893 250 E CA -0.173 56.221 56.400 -0.009 0.000 0.761 250 E CB 1.471 31.160 29.700 -0.018 0.000 1.133 250 E HN 0.832 nan 8.360 nan 0.000 0.409 251 G N 3.639 112.468 108.800 0.048 0.000 2.141 251 G HA2 -0.306 3.655 3.960 0.001 0.000 0.231 251 G HA3 -0.306 3.655 3.960 0.001 0.000 0.231 251 G C -0.618 174.343 174.900 0.102 0.000 0.984 251 G CA 0.205 45.340 45.100 0.057 0.000 0.660 251 G HN 0.557 nan 8.290 nan 0.000 0.525 252 Y N 1.809 122.091 120.300 -0.030 0.000 2.539 252 Y HA 0.519 5.069 4.550 0.001 0.000 0.352 252 Y C 0.098 175.979 175.900 -0.031 0.000 1.004 252 Y CA -1.052 57.030 58.100 -0.030 0.000 1.278 252 Y CB 1.009 39.445 38.460 -0.041 0.000 1.136 252 Y HN 0.132 nan 8.280 nan 0.000 0.528 253 D N 8.861 129.068 120.400 -0.321 0.000 2.607 253 D HA 0.281 4.922 4.640 0.001 0.000 0.318 253 D C -2.892 173.143 176.300 -0.442 0.000 1.212 253 D CA -2.011 51.794 54.000 -0.325 0.000 0.861 253 D CB 0.599 41.295 40.800 -0.173 0.000 1.064 253 D HN 0.264 nan 8.370 nan 0.000 0.500 254 P HA 0.114 nan 4.420 nan 0.000 0.274 254 P C 0.039 177.164 177.300 -0.291 0.000 1.256 254 P CA -0.273 62.528 63.100 -0.498 0.000 0.795 254 P CB 1.103 32.405 31.700 -0.664 0.000 1.038 255 H N -0.276 118.726 119.070 -0.113 0.000 2.581 255 H HA 0.228 4.785 4.556 0.001 0.000 0.369 255 H C -1.756 173.552 175.328 -0.033 0.000 1.351 255 H CA -1.050 54.968 56.048 -0.050 0.000 1.434 255 H CB -0.633 29.124 29.762 -0.009 0.000 1.558 255 H HN 0.301 nan 8.280 nan 0.000 0.608 256 P HA -0.010 nan 4.420 nan 0.000 0.269 256 P C 0.169 177.527 177.300 0.098 0.000 1.217 256 P CA 0.032 63.182 63.100 0.084 0.000 0.783 256 P CB 0.306 32.052 31.700 0.076 0.000 0.898 257 G N 1.258 110.109 108.800 0.087 0.000 2.569 257 G HA2 0.465 4.426 3.960 0.001 0.000 0.249 257 G HA3 0.465 4.426 3.960 0.001 0.000 0.249 257 G C -0.686 174.286 174.900 0.120 0.000 1.216 257 G CA -0.469 44.695 45.100 0.106 0.000 0.845 257 G HN 0.407 nan 8.290 nan 0.000 0.568 258 I N 1.157 121.826 120.570 0.164 0.000 2.447 258 I HA 0.268 4.439 4.170 0.001 0.000 0.287 258 I C -0.382 175.878 176.117 0.239 0.000 1.023 258 I CA -1.007 60.420 61.300 0.211 0.000 1.083 258 I CB 2.153 40.352 38.000 0.331 0.000 1.245 258 I HN 0.131 nan 8.210 nan 0.000 0.434 259 K N 4.936 125.419 120.400 0.138 0.000 2.172 259 K HA 0.819 5.140 4.320 0.001 0.000 0.276 259 K C -0.554 176.068 176.600 0.036 0.000 1.013 259 K CA -0.364 55.987 56.287 0.107 0.000 0.913 259 K CB 2.104 34.643 32.500 0.066 0.000 1.055 259 K HN 0.751 nan 8.250 nan 0.000 0.461 260 A N 3.691 126.538 122.820 0.045 0.000 2.572 260 A HA 0.654 4.975 4.320 0.001 0.000 0.295 260 A C -2.631 174.991 177.584 0.063 0.000 1.072 260 A CA -1.231 50.754 52.037 -0.086 0.000 0.691 260 A CB 1.286 19.974 19.000 -0.521 0.000 1.291 260 A HN 0.518 nan 8.150 nan 0.000 0.404 261 P HA 0.457 nan 4.420 nan 0.000 0.281 261 P C -0.849 176.594 177.300 0.238 0.000 1.249 261 P CA -0.241 62.954 63.100 0.158 0.000 0.810 261 P CB 1.353 33.113 31.700 0.099 0.000 1.008 262 V N 2.340 122.335 119.914 0.136 0.000 2.364 262 V HA 0.313 4.433 4.120 0.001 0.000 0.272 262 V C 0.843 176.955 176.094 0.029 0.000 1.036 262 V CA -0.721 61.658 62.300 0.133 0.000 0.880 262 V CB 0.566 32.509 31.823 0.200 0.000 0.991 262 V HN 0.783 nan 8.190 nan 0.000 0.460 263 A N 7.445 130.158 122.820 -0.178 0.000 2.537 263 A HA 0.383 4.704 4.320 0.001 0.000 0.260 263 A C 0.143 177.764 177.584 0.062 0.000 1.082 263 A CA 0.238 52.122 52.037 -0.256 0.000 0.765 263 A CB -0.361 18.151 19.000 -0.814 0.000 1.019 263 A HN 0.764 nan 8.150 nan 0.000 0.507 264 I N 0.000 120.637 120.570 0.112 0.000 2.984 264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 264 I CA 0.000 61.458 61.300 0.263 0.000 1.566 264 I CB 0.000 38.029 38.000 0.048 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494