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 3mcx_1_A DATA FIRST_RESID 39 DATA SEQUENCE VTLDDAQIAL NGIYRLASGH SYYGDNYWYY GDCRAADVQA RITKGDGKRV DATA SEQUENCE SPYYEYNVLA SDNLNIVLPW NTVYKVIRQT NNLIQKIESG SIQSSDTKEL DATA SEQUENCE NRIKSEALVX RGLSLFNLTR LFGXPYTNDK GASLGVPIET SPSDPTHKPS DATA SEQUENCE RSTVAQCYEQ VVSDXSNALS GLRQETSNGY INYWAAQALL SRVYLNXGEY DATA SEQUENCE QKAYDAATDV IKNNGGRYQL YSYEEYPNVW GQDFQSESLF ELYITLSEPS DATA SEQUENCE GGTGGEGAPX VYANEATVDW NNLILSEDFL NLLNEDPKDV RHCLTKESVI DATA SEQUENCE ENNTGLPAAA XHEKVYLAKF PGKTGDDPKT NNICIIRLSE VYLNAAEAGL DATA SEQUENCE KKGTDIEEAQ GYLNDIISRR TTDTSQQVST ETFTLDRILK ERRKELVGEG DATA SEQUENCE EVFYDYLRNG LAIERKGSWH LETLKASNAQ KIEATDLRIA LPIPQSEIDA DATA SEQUENCE NPNIQQNPR 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 39 V HA 0.000 nan 4.120 nan 0.000 0.244 39 V C 0.000 176.090 176.094 -0.007 0.000 1.182 39 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 39 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 40 T N -1.081 113.469 114.554 -0.007 0.000 2.952 40 T HA 0.608 4.967 4.350 0.015 0.000 0.286 40 T C 0.786 175.480 174.700 -0.010 0.000 1.024 40 T CA 0.184 62.279 62.100 -0.008 0.000 1.029 40 T CB 2.256 71.120 68.868 -0.007 0.000 1.094 40 T HN 0.174 nan 8.240 nan 0.000 0.515 41 L N 0.785 122.001 121.223 -0.011 0.000 2.043 41 L HA -0.054 4.295 4.340 0.015 0.000 0.212 41 L C 1.930 178.790 176.870 -0.016 0.000 1.075 41 L CA 2.092 56.924 54.840 -0.014 0.000 0.752 41 L CB -1.044 41.006 42.059 -0.014 0.000 0.891 41 L HN 0.739 nan 8.230 nan 0.000 0.432 42 D N -0.243 120.148 120.400 -0.014 0.000 2.123 42 D HA -0.188 4.462 4.640 0.015 0.000 0.196 42 D C 1.819 178.112 176.300 -0.012 0.000 0.992 42 D CA 1.496 55.487 54.000 -0.015 0.000 0.833 42 D CB -0.287 40.506 40.800 -0.012 0.000 0.954 42 D HN 0.435 nan 8.370 nan 0.000 0.455 43 D N 0.460 120.855 120.400 -0.009 0.000 2.123 43 D HA -0.116 4.533 4.640 0.015 0.000 0.196 43 D C 2.008 178.303 176.300 -0.008 0.000 0.992 43 D CA 1.253 55.249 54.000 -0.006 0.000 0.833 43 D CB -0.290 40.507 40.800 -0.005 0.000 0.954 43 D HN 0.157 nan 8.370 nan 0.000 0.455 44 A N 0.727 123.540 122.820 -0.012 0.000 1.902 44 A HA -0.242 4.087 4.320 0.015 0.000 0.217 44 A C 2.181 179.755 177.584 -0.016 0.000 1.181 44 A CA 1.881 53.909 52.037 -0.015 0.000 0.623 44 A CB -0.632 18.358 19.000 -0.017 0.000 0.818 44 A HN 0.143 nan 8.150 nan 0.000 0.443 45 Q N 0.172 119.961 119.800 -0.018 0.000 2.084 45 Q HA -0.100 4.249 4.340 0.015 0.000 0.202 45 Q C 1.735 177.731 176.000 -0.006 0.000 0.978 45 Q CA 1.909 57.699 55.803 -0.021 0.000 0.844 45 Q CB -0.507 28.208 28.738 -0.038 0.000 0.898 45 Q HN 0.693 nan 8.270 nan 0.000 0.426 46 I N 0.106 120.674 120.570 -0.003 0.000 2.208 46 I HA -0.308 3.871 4.170 0.015 0.000 0.245 46 I C 2.213 178.339 176.117 0.015 0.000 1.097 46 I CA 1.018 62.323 61.300 0.009 0.000 1.363 46 I CB -0.560 37.444 38.000 0.007 0.000 1.051 46 I HN 0.310 nan 8.210 nan 0.000 0.413 47 A N 0.716 123.538 122.820 0.003 0.000 1.883 47 A HA -0.243 4.086 4.320 0.015 0.000 0.217 47 A C 2.257 179.834 177.584 -0.011 0.000 1.186 47 A CA 1.723 53.758 52.037 -0.003 0.000 0.624 47 A CB -0.855 18.137 19.000 -0.013 0.000 0.822 47 A HN 0.391 nan 8.150 nan 0.000 0.444 48 L N 0.483 121.695 121.223 -0.017 0.000 2.046 48 L HA -0.166 4.183 4.340 0.015 0.000 0.208 48 L C 1.808 178.703 176.870 0.042 0.000 1.077 48 L CA 2.294 57.107 54.840 -0.044 0.000 0.747 48 L CB -0.892 41.152 42.059 -0.025 0.000 0.896 48 L HN 0.342 nan 8.230 nan 0.000 0.432 49 N N 0.281 119.048 118.700 0.112 0.000 2.149 49 N HA -0.142 4.607 4.740 0.015 0.000 0.188 49 N C 1.813 177.418 175.510 0.159 0.000 1.019 49 N CA 1.458 54.621 53.050 0.190 0.000 0.857 49 N CB -0.909 37.639 38.487 0.102 0.000 0.997 49 N HN 0.548 nan 8.380 nan 0.000 0.426 50 G N 0.982 109.831 108.800 0.083 0.000 2.422 50 G HA2 -0.157 3.812 3.960 0.015 0.000 0.218 50 G HA3 -0.157 3.812 3.960 0.015 0.000 0.218 50 G C 1.664 176.598 174.900 0.057 0.000 1.146 50 G CA 0.346 45.486 45.100 0.066 0.000 0.769 50 G HN 0.279 nan 8.290 nan 0.000 0.547 51 I N -0.655 119.917 120.570 0.003 0.000 2.179 51 I HA -0.168 4.011 4.170 0.015 0.000 0.242 51 I C 2.432 178.546 176.117 -0.005 0.000 1.088 51 I CA 0.955 62.225 61.300 -0.050 0.000 1.357 51 I CB -0.264 37.630 38.000 -0.176 0.000 1.051 51 I HN 0.099 nan 8.210 nan 0.000 0.409 52 Y N 0.360 120.699 120.300 0.065 0.000 2.181 52 Y HA -0.263 4.295 4.550 0.014 0.000 0.288 52 Y C 3.031 178.968 175.900 0.063 0.000 1.146 52 Y CA 1.358 59.512 58.100 0.089 0.000 1.164 52 Y CB -0.985 37.553 38.460 0.130 0.000 0.982 52 Y HN -0.040 nan 8.280 nan 0.000 0.515 53 R N 0.186 120.820 120.500 0.224 0.000 2.081 53 R HA -0.134 4.215 4.340 0.015 0.000 0.235 53 R C 2.237 178.605 176.300 0.114 0.000 1.131 53 R CA 1.307 57.494 56.100 0.145 0.000 0.960 53 R CB -1.302 29.070 30.300 0.120 0.000 0.856 53 R HN 0.465 nan 8.270 nan 0.000 0.436 54 L N 0.710 121.996 121.223 0.106 0.000 2.046 54 L HA 0.131 4.481 4.340 0.015 0.000 0.208 54 L C 2.530 179.473 176.870 0.122 0.000 1.077 54 L CA 2.376 57.282 54.840 0.111 0.000 0.747 54 L CB -1.076 41.043 42.059 0.100 0.000 0.896 54 L HN 0.383 nan 8.230 nan 0.000 0.432 55 A N -1.230 121.623 122.820 0.055 0.000 1.972 55 A HA -0.188 4.141 4.320 0.015 0.000 0.219 55 A C 2.397 179.921 177.584 -0.100 0.000 1.169 55 A CA 1.742 53.663 52.037 -0.194 0.000 0.635 55 A CB -0.925 17.929 19.000 -0.243 0.000 0.810 55 A HN 0.637 nan 8.150 nan 0.000 0.446 56 S N -0.714 115.002 115.700 0.027 0.000 2.562 56 S HA 0.315 4.794 4.470 0.015 0.000 0.221 56 S C 1.106 175.770 174.600 0.107 0.000 0.975 56 S CA 0.368 58.593 58.200 0.043 0.000 0.918 56 S CB -0.570 62.646 63.200 0.028 0.000 0.772 56 S HN 0.660 nan 8.310 nan 0.000 0.531 57 G N 0.501 109.381 108.800 0.134 0.000 2.580 57 G HA2 0.382 4.351 3.960 0.015 0.000 0.278 57 G HA3 0.382 4.351 3.960 0.015 0.000 0.278 57 G C -0.534 174.506 174.900 0.233 0.000 1.212 57 G CA -0.743 44.458 45.100 0.169 0.000 0.939 57 G HN 0.522 nan 8.290 nan 0.000 0.513 58 H N -0.810 118.333 119.070 0.121 0.000 3.064 58 H HA 0.169 4.733 4.556 0.014 0.000 0.329 58 H C 1.186 176.610 175.328 0.160 0.000 1.020 58 H CA 1.203 57.327 56.048 0.126 0.000 1.402 58 H CB 0.405 30.223 29.762 0.092 0.000 1.379 58 H HN 0.539 nan 8.280 nan 0.000 0.594 59 S N 1.163 116.755 115.700 -0.181 0.000 2.596 59 S HA -0.246 4.233 4.470 0.015 0.000 0.260 59 S C 0.151 174.852 174.600 0.168 0.000 1.282 59 S CA 1.236 59.355 58.200 -0.136 0.000 1.357 59 S CB -1.830 61.224 63.200 -0.243 0.000 1.674 59 S HN 0.738 nan 8.310 nan 0.000 0.641 60 Y N 0.032 120.372 120.300 0.067 0.000 2.698 60 Y HA 0.536 5.094 4.550 0.014 0.000 0.185 60 Y C 1.399 177.339 175.900 0.068 0.000 1.078 60 Y CA -0.297 57.805 58.100 0.002 0.000 1.571 60 Y CB -0.720 37.656 38.460 -0.140 0.000 1.086 60 Y HN 0.038 nan 8.280 nan 0.000 0.487 61 Y N 0.824 121.254 120.300 0.217 0.000 2.561 61 Y HA 0.114 4.672 4.550 0.014 0.000 0.291 61 Y C 2.367 178.387 175.900 0.199 0.000 1.141 61 Y CA 0.883 59.038 58.100 0.091 0.000 1.303 61 Y CB -0.737 37.579 38.460 -0.240 0.000 1.015 61 Y HN 0.545 nan 8.280 nan 0.000 0.547 62 G N 0.279 109.287 108.800 0.348 0.000 2.469 62 G HA2 -0.253 3.716 3.960 0.015 0.000 0.220 62 G HA3 -0.253 3.716 3.960 0.015 0.000 0.220 62 G C 0.656 175.785 174.900 0.382 0.000 1.136 62 G CA 1.991 47.304 45.100 0.356 0.000 0.759 62 G HN 0.546 nan 8.290 nan 0.000 0.562 63 D N -1.843 118.714 120.400 0.261 0.000 2.573 63 D HA -0.008 4.641 4.640 0.015 0.000 0.118 63 D C 1.507 177.504 176.300 -0.506 0.000 1.480 63 D CA 0.007 53.980 54.000 -0.045 0.000 1.470 63 D CB -0.662 40.224 40.800 0.142 0.000 2.083 63 D HN 0.083 nan 8.370 nan 0.000 0.220 64 N N -0.479 118.048 118.700 -0.289 0.000 2.069 64 N HA -0.120 4.629 4.740 0.015 0.000 0.191 64 N C 1.182 176.508 175.510 -0.307 0.000 1.031 64 N CA 1.351 54.187 53.050 -0.358 0.000 0.852 64 N CB -0.401 38.020 38.487 -0.109 0.000 1.018 64 N HN 0.225 nan 8.380 nan 0.000 0.423 65 Y N -1.305 118.950 120.300 -0.075 0.000 2.546 65 Y HA -0.029 4.530 4.550 0.014 0.000 0.287 65 Y C 1.749 177.782 175.900 0.222 0.000 1.158 65 Y CA 0.049 58.148 58.100 -0.002 0.000 1.307 65 Y CB -0.047 38.323 38.460 -0.150 0.000 1.036 65 Y HN 0.263 nan 8.280 nan 0.000 0.532 66 W N 0.521 121.888 121.300 0.111 0.000 2.501 66 W HA -0.175 4.493 4.660 0.013 0.000 0.309 66 W C 1.663 178.299 176.519 0.195 0.000 1.165 66 W CA 1.644 59.086 57.345 0.163 0.000 1.381 66 W CB -0.985 28.523 29.460 0.080 0.000 1.142 66 W HN 0.290 nan 8.180 nan 0.000 0.509 67 Y N -2.001 118.547 120.300 0.413 0.000 2.482 67 Y HA 0.089 4.648 4.550 0.015 0.000 0.270 67 Y C 2.021 178.008 175.900 0.145 0.000 1.152 67 Y CA -0.033 58.202 58.100 0.224 0.000 1.292 67 Y CB -2.086 36.374 38.460 -0.001 0.000 1.070 67 Y HN 0.030 nan 8.280 nan 0.000 0.528 68 Y N 2.283 122.659 120.300 0.127 0.000 2.114 68 Y HA -0.131 4.428 4.550 0.016 0.000 0.282 68 Y C 2.468 178.294 175.900 -0.123 0.000 1.165 68 Y CA 2.019 60.027 58.100 -0.154 0.000 1.148 68 Y CB -0.661 37.528 38.460 -0.452 0.000 0.972 68 Y HN 0.207 nan 8.280 nan 0.000 0.504 69 G N -0.915 107.957 108.800 0.119 0.000 2.776 69 G HA2 -0.118 3.852 3.960 0.015 0.000 0.209 69 G HA3 -0.118 3.852 3.960 0.015 0.000 0.209 69 G C 1.117 176.058 174.900 0.068 0.000 1.145 69 G CA 0.848 45.996 45.100 0.080 0.000 0.791 69 G HN 0.447 nan 8.290 nan 0.000 0.530 70 D N -0.105 120.353 120.400 0.096 0.000 2.414 70 D HA -0.065 4.584 4.640 0.015 0.000 0.237 70 D C 2.691 178.985 176.300 -0.009 0.000 0.975 70 D CA 1.094 55.158 54.000 0.108 0.000 0.917 70 D CB -0.276 40.663 40.800 0.232 0.000 1.061 70 D HN 0.409 nan 8.370 nan 0.000 0.480 71 C N 1.305 120.574 119.300 -0.051 0.000 2.449 71 C HA 0.198 4.667 4.460 0.015 0.000 0.283 71 C C 2.109 177.029 174.990 -0.117 0.000 1.453 71 C CA -0.179 58.807 59.018 -0.053 0.000 1.779 71 C CB -0.808 26.901 27.740 -0.053 0.000 1.779 71 C HN 0.064 nan 8.230 nan 0.000 0.546 72 R N 1.313 121.518 120.500 -0.490 0.000 2.275 72 R HA 0.325 4.674 4.340 0.015 0.000 0.199 72 R C 1.405 177.442 176.300 -0.438 0.000 0.989 72 R CA 0.988 56.608 56.100 -0.800 0.000 1.016 72 R CB -0.456 28.596 30.300 -2.080 0.000 0.918 72 R HN 0.713 nan 8.270 nan 0.000 0.473 73 A N 0.084 122.771 122.820 -0.222 0.000 3.538 73 A HA 0.655 4.984 4.320 0.015 0.000 0.174 73 A C 0.886 178.444 177.584 -0.042 0.000 1.733 73 A CA 0.378 52.347 52.037 -0.113 0.000 0.888 73 A CB -0.019 19.016 19.000 0.059 0.000 1.804 73 A HN 0.137 nan 8.150 nan 0.000 0.626 74 A N -2.091 120.743 122.820 0.022 0.000 2.419 74 A HA 0.287 4.616 4.320 0.015 0.000 0.233 74 A C 0.889 178.616 177.584 0.238 0.000 1.217 74 A CA 0.725 52.827 52.037 0.107 0.000 0.944 74 A CB 0.131 19.156 19.000 0.042 0.000 1.025 74 A HN 0.528 nan 8.150 nan 0.000 0.524 75 D N -0.649 119.874 120.400 0.206 0.000 2.338 75 D HA 0.161 4.810 4.640 0.015 0.000 0.208 75 D C 0.002 176.343 176.300 0.068 0.000 0.997 75 D CA 0.883 55.002 54.000 0.199 0.000 0.880 75 D CB 0.786 41.718 40.800 0.220 0.000 0.980 75 D HN 0.135 nan 8.370 nan 0.000 0.509 76 V N 2.341 122.287 119.914 0.055 0.000 2.487 76 V HA 0.286 4.415 4.120 0.015 0.000 0.298 76 V C -0.226 175.849 176.094 -0.031 0.000 1.028 76 V CA -0.691 61.609 62.300 -0.000 0.000 0.860 76 V CB 1.791 33.640 31.823 0.044 0.000 0.991 76 V HN 0.037 nan 8.190 nan 0.000 0.427 77 Q N 3.976 123.675 119.800 -0.168 0.000 2.416 77 Q HA 0.898 5.248 4.340 0.015 0.000 0.279 77 Q C -0.311 175.286 176.000 -0.671 0.000 1.101 77 Q CA -0.948 54.565 55.803 -0.483 0.000 0.830 77 Q CB 2.247 30.771 28.738 -0.357 0.000 1.402 77 Q HN 0.751 nan 8.270 nan 0.000 0.445 78 A N 0.982 123.114 122.820 -1.147 0.000 2.483 78 A HA 0.075 4.405 4.320 0.015 0.000 0.238 78 A C 0.811 178.146 177.584 -0.415 0.000 1.070 78 A CA 0.075 51.724 52.037 -0.647 0.000 0.770 78 A CB 0.297 18.997 19.000 -0.499 0.000 1.008 78 A HN 0.939 nan 8.150 nan 0.000 0.497 79 R N 1.093 121.425 120.500 -0.279 0.000 2.093 79 R HA 0.230 4.579 4.340 0.015 0.000 0.224 79 R C 0.186 176.416 176.300 -0.116 0.000 1.101 79 R CA 1.123 57.111 56.100 -0.186 0.000 0.979 79 R CB 0.018 30.213 30.300 -0.176 0.000 0.877 79 R HN 0.752 nan 8.270 nan 0.000 0.441 80 I N -0.279 120.225 120.570 -0.110 0.000 2.827 80 I HA 0.129 4.308 4.170 0.015 0.000 0.298 80 I C -1.000 175.090 176.117 -0.045 0.000 1.235 80 I CA -0.711 60.553 61.300 -0.060 0.000 1.021 80 I CB 2.490 40.453 38.000 -0.061 0.000 1.259 80 I HN -0.101 nan 8.210 nan 0.000 0.427 81 T N 4.540 119.091 114.554 -0.004 0.000 2.884 81 T HA 0.307 4.666 4.350 0.015 0.000 0.298 81 T C 0.527 175.217 174.700 -0.017 0.000 0.998 81 T CA 0.193 62.299 62.100 0.011 0.000 1.124 81 T CB 0.541 69.431 68.868 0.037 0.000 0.931 81 T HN 0.705 nan 8.240 nan 0.000 0.531 82 K N 2.552 122.938 120.400 -0.024 0.000 2.440 82 K HA 0.371 4.700 4.320 0.015 0.000 0.207 82 K C 0.967 177.549 176.600 -0.029 0.000 1.112 82 K CA 0.036 56.302 56.287 -0.035 0.000 1.036 82 K CB 0.757 33.227 32.500 -0.050 0.000 0.935 82 K HN 0.951 nan 8.250 nan 0.000 0.564 83 G N 2.071 110.858 108.800 -0.021 0.000 2.782 83 G HA2 -0.207 3.762 3.960 0.015 0.000 0.228 83 G HA3 -0.207 3.762 3.960 0.015 0.000 0.228 83 G C -1.147 173.734 174.900 -0.031 0.000 1.372 83 G CA -0.757 44.331 45.100 -0.020 0.000 0.862 83 G HN 0.160 nan 8.290 nan 0.000 0.547 84 D N 0.914 121.298 120.400 -0.027 0.000 2.488 84 D HA 0.432 5.082 4.640 0.015 0.000 0.238 84 D C 1.499 177.779 176.300 -0.035 0.000 1.138 84 D CA 2.098 56.078 54.000 -0.034 0.000 0.873 84 D CB 0.578 41.365 40.800 -0.023 0.000 1.183 84 D HN 1.991 nan 8.370 nan 0.000 0.458 85 G N 1.123 109.895 108.800 -0.046 0.000 2.159 85 G HA2 -0.236 3.733 3.960 0.015 0.000 0.256 85 G HA3 -0.236 3.733 3.960 0.015 0.000 0.256 85 G C 0.389 175.276 174.900 -0.021 0.000 0.977 85 G CA 0.244 45.327 45.100 -0.029 0.000 0.652 85 G HN 0.416 nan 8.290 nan 0.000 0.531 86 K N -0.175 120.200 120.400 -0.041 0.000 2.352 86 K HA 0.554 4.884 4.320 0.015 0.000 0.240 86 K C 0.647 177.216 176.600 -0.051 0.000 1.017 86 K CA -0.887 55.384 56.287 -0.027 0.000 0.851 86 K CB 1.197 33.677 32.500 -0.032 0.000 1.261 86 K HN 0.546 nan 8.250 nan 0.000 0.451 87 R N -0.054 120.430 120.500 -0.027 0.000 2.438 87 R HA 0.315 4.664 4.340 0.015 0.000 0.287 87 R C 0.349 176.574 176.300 -0.126 0.000 1.077 87 R CA -0.271 55.808 56.100 -0.034 0.000 1.034 87 R CB 0.368 30.681 30.300 0.022 0.000 0.993 87 R HN 0.299 nan 8.270 nan 0.000 0.459 88 V N 0.387 120.209 119.914 -0.153 0.000 0.473 88 V HA -0.444 3.685 4.120 0.015 0.000 0.092 88 V C 2.228 178.281 176.094 -0.067 0.000 2.433 88 V CA 2.492 64.685 62.300 -0.178 0.000 3.661 88 V CB -2.163 29.435 31.823 -0.376 0.000 0.941 88 V HN 1.016 nan 8.190 nan 0.000 0.987 89 S N 1.218 116.879 115.700 -0.066 0.000 2.383 89 S HA -0.091 4.388 4.470 0.015 0.000 0.229 89 S C -0.211 174.419 174.600 0.049 0.000 1.030 89 S CA 1.888 60.116 58.200 0.046 0.000 1.002 89 S CB -1.430 61.792 63.200 0.036 0.000 0.829 89 S HN 0.607 nan 8.310 nan 0.000 0.467 90 P HA -0.016 nan 4.420 nan 0.000 0.218 90 P C 0.814 178.097 177.300 -0.028 0.000 1.149 90 P CA 0.932 63.988 63.100 -0.074 0.000 0.817 90 P CB -0.159 31.441 31.700 -0.167 0.000 0.785 91 Y N -1.752 118.523 120.300 -0.041 0.000 2.133 91 Y HA -0.181 4.378 4.550 0.015 0.000 0.287 91 Y C 2.539 178.279 175.900 -0.266 0.000 1.134 91 Y CA 0.582 58.586 58.100 -0.160 0.000 1.133 91 Y CB -1.880 36.537 38.460 -0.071 0.000 0.987 91 Y HN -0.035 nan 8.280 nan 0.000 0.502 92 Y N 1.387 121.661 120.300 -0.043 0.000 2.165 92 Y HA -0.242 4.317 4.550 0.015 0.000 0.286 92 Y C 1.716 177.653 175.900 0.063 0.000 1.155 92 Y CA 2.018 60.090 58.100 -0.047 0.000 1.164 92 Y CB -0.406 38.037 38.460 -0.028 0.000 0.978 92 Y HN 0.246 nan 8.280 nan 0.000 0.513 93 E N -1.461 118.726 120.200 -0.021 0.000 2.489 93 E HA -0.082 4.278 4.350 0.015 0.000 0.193 93 E C -0.465 176.200 176.600 0.109 0.000 1.057 93 E CA 0.378 56.745 56.400 -0.054 0.000 0.866 93 E CB -0.082 29.620 29.700 0.003 0.000 0.916 93 E HN 0.550 nan 8.360 nan 0.000 0.500 94 Y N 0.833 121.087 120.300 -0.075 0.000 3.491 94 Y HA -0.256 4.303 4.550 0.016 0.000 0.215 94 Y C 0.589 176.481 175.900 -0.013 0.000 1.219 94 Y CA 0.870 58.948 58.100 -0.037 0.000 1.485 94 Y CB -2.225 36.190 38.460 -0.076 0.000 1.450 94 Y HN 0.336 nan 8.280 nan 0.000 0.603 95 N N -2.083 116.661 118.700 0.074 0.000 2.160 95 N HA 0.192 4.941 4.740 0.015 0.000 0.226 95 N C -0.157 175.370 175.510 0.028 0.000 1.256 95 N CA 0.307 53.387 53.050 0.050 0.000 0.890 95 N CB 0.039 38.545 38.487 0.031 0.000 1.116 95 N HN 0.183 nan 8.380 nan 0.000 0.517 96 V N 1.795 121.723 119.914 0.023 0.000 2.694 96 V HA 0.116 4.245 4.120 0.015 0.000 0.306 96 V C 0.056 176.166 176.094 0.027 0.000 1.054 96 V CA -0.031 62.274 62.300 0.007 0.000 1.161 96 V CB 0.123 31.953 31.823 0.013 0.000 0.916 96 V HN 0.231 nan 8.190 nan 0.000 0.490 97 L N 6.301 127.532 121.223 0.013 0.000 2.352 97 L HA 0.535 4.884 4.340 0.015 0.000 0.269 97 L C 1.561 178.442 176.870 0.019 0.000 1.034 97 L CA -0.197 54.652 54.840 0.016 0.000 0.806 97 L CB 1.193 43.254 42.059 0.003 0.000 1.244 97 L HN 0.717 nan 8.230 nan 0.000 0.447 98 A N 0.480 123.307 122.820 0.011 0.000 2.070 98 A HA -0.142 4.187 4.320 0.015 0.000 0.220 98 A C 2.035 179.605 177.584 -0.025 0.000 1.159 98 A CA 1.780 53.813 52.037 -0.007 0.000 0.656 98 A CB -0.596 18.386 19.000 -0.030 0.000 0.800 98 A HN 0.831 nan 8.150 nan 0.000 0.453 99 S N -0.690 115.000 115.700 -0.017 0.000 2.603 99 S HA 0.010 4.489 4.470 0.015 0.000 0.220 99 S C 0.448 175.041 174.600 -0.011 0.000 0.967 99 S CA 0.154 58.343 58.200 -0.020 0.000 0.920 99 S CB -0.247 62.944 63.200 -0.016 0.000 0.773 99 S HN 0.468 nan 8.310 nan 0.000 0.529 100 D N 2.261 122.658 120.400 -0.005 0.000 2.346 100 D HA 0.151 4.801 4.640 0.015 0.000 0.260 100 D C 0.804 177.108 176.300 0.007 0.000 1.252 100 D CA 0.014 54.009 54.000 -0.007 0.000 0.895 100 D CB 0.641 41.427 40.800 -0.024 0.000 1.097 100 D HN 0.252 nan 8.370 nan 0.000 0.489 101 N N 3.426 122.133 118.700 0.012 0.000 2.080 101 N HA -0.170 4.579 4.740 0.015 0.000 0.189 101 N C 1.782 177.317 175.510 0.041 0.000 1.036 101 N CA 0.821 53.888 53.050 0.028 0.000 0.846 101 N CB -0.123 38.384 38.487 0.033 0.000 1.015 101 N HN 0.406 nan 8.380 nan 0.000 0.423 102 L N 0.457 121.703 121.223 0.038 0.000 2.042 102 L HA -0.047 4.303 4.340 0.015 0.000 0.210 102 L C 1.090 177.977 176.870 0.028 0.000 1.076 102 L CA 1.656 56.527 54.840 0.052 0.000 0.749 102 L CB -0.398 41.699 42.059 0.064 0.000 0.893 102 L HN 0.294 nan 8.230 nan 0.000 0.432 103 N N -1.788 116.902 118.700 -0.017 0.000 2.250 103 N HA 0.131 4.880 4.740 0.015 0.000 0.190 103 N C 1.182 176.762 175.510 0.117 0.000 1.116 103 N CA 0.493 53.511 53.050 -0.052 0.000 0.881 103 N CB 1.067 39.318 38.487 -0.393 0.000 1.006 103 N HN 0.290 nan 8.380 nan 0.000 0.491 104 I N -0.620 120.025 120.570 0.126 0.000 3.746 104 I HA 0.073 4.252 4.170 0.015 0.000 0.262 104 I C 1.985 178.225 176.117 0.205 0.000 1.153 104 I CA 0.434 61.872 61.300 0.230 0.000 1.395 104 I CB -0.712 37.386 38.000 0.164 0.000 1.589 104 I HN -0.271 nan 8.210 nan 0.000 0.441 105 V N 1.982 121.954 119.914 0.097 0.000 2.261 105 V HA -0.220 3.910 4.120 0.015 0.000 0.246 105 V C 2.594 178.774 176.094 0.143 0.000 1.047 105 V CA 1.758 64.102 62.300 0.073 0.000 1.015 105 V CB -0.529 31.311 31.823 0.028 0.000 0.642 105 V HN 0.271 nan 8.190 nan 0.000 0.446 106 L N -0.336 120.952 121.223 0.109 0.000 2.027 106 L HA -0.097 4.252 4.340 0.015 0.000 0.206 106 L C 0.041 176.985 176.870 0.123 0.000 1.074 106 L CA 1.754 56.644 54.840 0.085 0.000 0.745 106 L CB -1.645 40.419 42.059 0.008 0.000 0.898 106 L HN 0.362 nan 8.230 nan 0.000 0.433 107 P HA -0.221 nan 4.420 nan 0.000 0.218 107 P C 1.300 178.792 177.300 0.321 0.000 1.149 107 P CA 1.333 64.584 63.100 0.251 0.000 0.817 107 P CB -0.172 31.615 31.700 0.145 0.000 0.785 108 W N 0.885 122.261 121.300 0.126 0.000 2.378 108 W HA -0.128 4.540 4.660 0.013 0.000 0.313 108 W C 1.435 177.990 176.519 0.059 0.000 1.197 108 W CA 1.370 58.722 57.345 0.012 0.000 1.304 108 W CB -1.000 28.368 29.460 -0.154 0.000 1.148 108 W HN -0.071 nan 8.180 nan 0.000 0.494 109 N N -0.018 118.895 118.700 0.355 0.000 2.188 109 N HA -0.128 4.622 4.740 0.015 0.000 0.184 109 N C 1.675 177.233 175.510 0.080 0.000 1.018 109 N CA 2.429 55.622 53.050 0.238 0.000 0.858 109 N CB -0.889 37.716 38.487 0.196 0.000 0.989 109 N HN 0.073 nan 8.380 nan 0.000 0.426 110 T N 0.538 115.110 114.554 0.030 0.000 2.777 110 T HA -0.020 4.339 4.350 0.015 0.000 0.266 110 T C 2.138 176.737 174.700 -0.168 0.000 1.040 110 T CA 0.772 62.855 62.100 -0.029 0.000 1.141 110 T CB -0.257 68.609 68.868 -0.004 0.000 0.868 110 T HN -0.030 nan 8.240 nan 0.000 0.444 111 V N 0.195 119.867 119.914 -0.404 0.000 2.427 111 V HA -0.136 3.993 4.120 0.015 0.000 0.248 111 V C 2.103 177.900 176.094 -0.495 0.000 1.051 111 V CA 1.400 63.283 62.300 -0.696 0.000 1.048 111 V CB -0.796 30.392 31.823 -1.058 0.000 0.666 111 V HN 0.448 nan 8.190 nan 0.000 0.456 112 Y N 0.651 120.737 120.300 -0.357 0.000 2.274 112 Y HA -0.195 4.363 4.550 0.014 0.000 0.290 112 Y C 2.524 178.327 175.900 -0.162 0.000 1.145 112 Y CA 1.823 59.747 58.100 -0.294 0.000 1.203 112 Y CB -0.328 37.923 38.460 -0.349 0.000 0.984 112 Y HN 0.181 nan 8.280 nan 0.000 0.533 113 K N -0.169 120.240 120.400 0.016 0.000 2.057 113 K HA -0.153 4.176 4.320 0.015 0.000 0.207 113 K C 1.966 178.567 176.600 0.001 0.000 1.049 113 K CA 1.531 57.830 56.287 0.020 0.000 0.931 113 K CB -0.316 32.202 32.500 0.030 0.000 0.714 113 K HN 0.113 nan 8.250 nan 0.000 0.440 114 V N 1.632 121.537 119.914 -0.015 0.000 2.295 114 V HA -0.275 3.854 4.120 0.015 0.000 0.246 114 V C 2.269 178.340 176.094 -0.038 0.000 1.049 114 V CA 1.829 64.130 62.300 0.003 0.000 1.024 114 V CB -0.333 31.544 31.823 0.089 0.000 0.648 114 V HN 0.335 nan 8.190 nan 0.000 0.447 115 I N -0.495 120.025 120.570 -0.083 0.000 2.163 115 I HA -0.285 3.894 4.170 0.015 0.000 0.243 115 I C 2.757 178.855 176.117 -0.031 0.000 1.085 115 I CA 1.703 62.956 61.300 -0.080 0.000 1.347 115 I CB -0.414 37.508 38.000 -0.130 0.000 1.044 115 I HN 0.232 nan 8.210 nan 0.000 0.408 116 R N 0.314 120.812 120.500 -0.003 0.000 2.091 116 R HA -0.204 4.146 4.340 0.015 0.000 0.238 116 R C 2.323 178.616 176.300 -0.011 0.000 1.136 116 R CA 1.436 57.538 56.100 0.002 0.000 0.959 116 R CB -0.353 29.955 30.300 0.014 0.000 0.856 116 R HN 0.502 nan 8.270 nan 0.000 0.437 117 Q N -0.288 119.503 119.800 -0.015 0.000 2.084 117 Q HA -0.143 4.207 4.340 0.015 0.000 0.202 117 Q C 2.290 178.268 176.000 -0.037 0.000 0.978 117 Q CA 1.987 57.777 55.803 -0.021 0.000 0.844 117 Q CB -0.226 28.502 28.738 -0.017 0.000 0.898 117 Q HN 0.518 nan 8.270 nan 0.000 0.426 118 T N -0.370 114.154 114.554 -0.050 0.000 2.720 118 T HA -0.148 4.211 4.350 0.015 0.000 0.268 118 T C 1.596 176.267 174.700 -0.048 0.000 1.037 118 T CA 1.421 63.483 62.100 -0.064 0.000 1.144 118 T CB -0.237 68.584 68.868 -0.079 0.000 0.864 118 T HN 0.120 nan 8.240 nan 0.000 0.444 119 N N 2.149 120.827 118.700 -0.036 0.000 2.142 119 N HA -0.040 4.709 4.740 0.015 0.000 0.186 119 N C 1.835 177.330 175.510 -0.024 0.000 1.023 119 N CA 1.173 54.206 53.050 -0.027 0.000 0.852 119 N CB -0.614 37.862 38.487 -0.018 0.000 0.998 119 N HN 0.445 nan 8.380 nan 0.000 0.424 120 N N 1.099 119.785 118.700 -0.022 0.000 2.120 120 N HA -0.115 4.634 4.740 0.015 0.000 0.188 120 N C 1.763 177.260 175.510 -0.022 0.000 1.024 120 N CA 0.443 53.482 53.050 -0.019 0.000 0.852 120 N CB -0.532 37.946 38.487 -0.015 0.000 1.003 120 N HN 0.182 nan 8.380 nan 0.000 0.424 121 L N 1.136 122.342 121.223 -0.029 0.000 2.027 121 L HA 0.062 4.412 4.340 0.015 0.000 0.206 121 L C 1.935 178.787 176.870 -0.031 0.000 1.074 121 L CA 1.214 56.035 54.840 -0.032 0.000 0.745 121 L CB -0.644 41.389 42.059 -0.043 0.000 0.898 121 L HN 0.077 nan 8.230 nan 0.000 0.433 122 I N -0.610 119.939 120.570 -0.035 0.000 2.208 122 I HA -0.326 3.853 4.170 0.015 0.000 0.245 122 I C 2.549 178.651 176.117 -0.024 0.000 1.097 122 I CA 1.532 62.813 61.300 -0.032 0.000 1.363 122 I CB -0.361 37.618 38.000 -0.035 0.000 1.051 122 I HN 0.403 nan 8.210 nan 0.000 0.413 123 Q N 1.444 121.231 119.800 -0.021 0.000 2.084 123 Q HA -0.249 4.100 4.340 0.015 0.000 0.202 123 Q C 2.020 178.011 176.000 -0.015 0.000 0.978 123 Q CA 1.793 57.586 55.803 -0.016 0.000 0.844 123 Q CB -0.171 28.558 28.738 -0.014 0.000 0.898 123 Q HN 0.171 nan 8.270 nan 0.000 0.426 124 K N 0.148 120.538 120.400 -0.016 0.000 2.032 124 K HA -0.075 4.254 4.320 0.015 0.000 0.209 124 K C 1.841 178.432 176.600 -0.014 0.000 1.048 124 K CA 1.671 57.950 56.287 -0.014 0.000 0.927 124 K CB -0.514 31.978 32.500 -0.014 0.000 0.712 124 K HN 0.380 nan 8.250 nan 0.000 0.441 125 I N 0.660 121.220 120.570 -0.017 0.000 2.179 125 I HA -0.267 3.912 4.170 0.015 0.000 0.242 125 I C 2.014 178.123 176.117 -0.014 0.000 1.088 125 I CA 1.626 62.916 61.300 -0.016 0.000 1.357 125 I CB -0.289 37.699 38.000 -0.020 0.000 1.051 125 I HN 0.281 nan 8.210 nan 0.000 0.409 126 E N 0.395 120.586 120.200 -0.015 0.000 2.268 126 E HA -0.152 4.207 4.350 0.015 0.000 0.195 126 E C 2.111 178.705 176.600 -0.010 0.000 0.995 126 E CA 1.344 57.736 56.400 -0.013 0.000 0.836 126 E CB -0.065 29.627 29.700 -0.013 0.000 0.763 126 E HN 0.525 nan 8.360 nan 0.000 0.491 127 S N -0.573 115.121 115.700 -0.010 0.000 2.561 127 S HA 0.074 4.554 4.470 0.015 0.000 0.225 127 S C 1.712 176.307 174.600 -0.008 0.000 0.977 127 S CA 0.489 58.684 58.200 -0.008 0.000 0.926 127 S CB 0.185 63.380 63.200 -0.008 0.000 0.769 127 S HN 0.355 nan 8.310 nan 0.000 0.533 128 G N 1.213 110.008 108.800 -0.009 0.000 2.184 128 G HA2 -0.348 3.621 3.960 0.015 0.000 0.264 128 G HA3 -0.348 3.621 3.960 0.015 0.000 0.264 128 G C 0.947 175.842 174.900 -0.008 0.000 0.975 128 G CA 0.767 45.862 45.100 -0.008 0.000 0.642 128 G HN 1.317 nan 8.290 nan 0.000 0.536 129 S N -0.707 114.989 115.700 -0.008 0.000 2.558 129 S HA 0.386 4.865 4.470 0.015 0.000 0.217 129 S C 1.121 175.716 174.600 -0.007 0.000 0.975 129 S CA 0.062 58.258 58.200 -0.007 0.000 0.912 129 S CB 0.183 63.380 63.200 -0.007 0.000 0.776 129 S HN 0.529 nan 8.310 nan 0.000 0.526 130 I N 3.053 123.618 120.570 -0.009 0.000 2.598 130 I HA -0.006 4.174 4.170 0.015 0.000 0.284 130 I C 0.273 176.385 176.117 -0.008 0.000 1.140 130 I CA -0.110 61.185 61.300 -0.009 0.000 1.420 130 I CB 0.566 38.559 38.000 -0.011 0.000 1.387 130 I HN 0.165 nan 8.210 nan 0.000 0.553 131 Q N 4.831 124.626 119.800 -0.007 0.000 3.159 131 Q HA 0.171 4.520 4.340 0.015 0.000 0.280 131 Q C 0.022 176.018 176.000 -0.007 0.000 1.403 131 Q CA -0.317 55.482 55.803 -0.007 0.000 0.957 131 Q CB -0.091 28.643 28.738 -0.006 0.000 1.729 131 Q HN 0.670 nan 8.270 nan 0.000 0.551 132 S N -0.387 115.308 115.700 -0.008 0.000 2.546 132 S HA 0.396 4.875 4.470 0.015 0.000 0.272 132 S C 0.535 175.130 174.600 -0.008 0.000 1.140 132 S CA -0.115 58.080 58.200 -0.008 0.000 0.920 132 S CB 1.818 65.012 63.200 -0.010 0.000 1.083 132 S HN 0.497 nan 8.310 nan 0.000 0.476 133 S N 1.841 117.536 115.700 -0.008 0.000 2.577 133 S HA 0.183 4.662 4.470 0.015 0.000 0.219 133 S C 0.135 174.729 174.600 -0.009 0.000 0.962 133 S CA -0.155 58.041 58.200 -0.008 0.000 0.921 133 S CB -0.086 63.110 63.200 -0.007 0.000 0.789 133 S HN 0.660 nan 8.310 nan 0.000 0.497 134 D N 3.412 123.807 120.400 -0.009 0.000 2.517 134 D HA 0.144 4.794 4.640 0.015 0.000 0.220 134 D C 1.474 177.769 176.300 -0.010 0.000 1.158 134 D CA 0.241 54.235 54.000 -0.009 0.000 0.992 134 D CB 0.779 41.573 40.800 -0.010 0.000 1.058 134 D HN 0.426 nan 8.370 nan 0.000 0.516 135 T N 0.271 114.819 114.554 -0.010 0.000 2.821 135 T HA -0.184 4.175 4.350 0.015 0.000 0.267 135 T C 1.789 176.482 174.700 -0.011 0.000 1.046 135 T CA 0.873 62.966 62.100 -0.010 0.000 1.139 135 T CB 0.050 68.912 68.868 -0.010 0.000 0.871 135 T HN 0.275 nan 8.240 nan 0.000 0.454 136 K N 0.704 121.098 120.400 -0.010 0.000 2.057 136 K HA -0.128 4.201 4.320 0.015 0.000 0.207 136 K C 2.500 179.096 176.600 -0.007 0.000 1.049 136 K CA 1.357 57.638 56.287 -0.009 0.000 0.931 136 K CB -0.024 32.471 32.500 -0.009 0.000 0.714 136 K HN 0.287 nan 8.250 nan 0.000 0.440 137 E N 0.729 120.925 120.200 -0.007 0.000 2.072 137 E HA -0.132 4.228 4.350 0.015 0.000 0.190 137 E C 2.149 178.744 176.600 -0.009 0.000 0.982 137 E CA 0.770 57.166 56.400 -0.007 0.000 0.803 137 E CB -0.096 29.598 29.700 -0.010 0.000 0.755 137 E HN 0.335 nan 8.360 nan 0.000 0.453 138 L N 1.350 122.566 121.223 -0.011 0.000 2.042 138 L HA -0.212 4.137 4.340 0.015 0.000 0.210 138 L C 2.158 179.020 176.870 -0.014 0.000 1.076 138 L CA 0.962 55.794 54.840 -0.013 0.000 0.749 138 L CB -0.458 41.593 42.059 -0.013 0.000 0.893 138 L HN 0.068 nan 8.230 nan 0.000 0.432 139 N N -0.167 118.526 118.700 -0.013 0.000 2.188 139 N HA -0.171 4.578 4.740 0.015 0.000 0.184 139 N C 1.894 177.397 175.510 -0.012 0.000 1.018 139 N CA 0.970 54.012 53.050 -0.014 0.000 0.858 139 N CB -0.209 38.270 38.487 -0.014 0.000 0.989 139 N HN 0.287 nan 8.380 nan 0.000 0.426 140 R N 0.864 121.362 120.500 -0.004 0.000 2.066 140 R HA 0.020 4.369 4.340 0.015 0.000 0.232 140 R C 2.153 178.460 176.300 0.011 0.000 1.131 140 R CA 0.934 57.040 56.100 0.010 0.000 0.955 140 R CB -0.280 30.035 30.300 0.025 0.000 0.851 140 R HN 0.138 nan 8.270 nan 0.000 0.432 141 I N 1.201 121.772 120.570 0.001 0.000 2.208 141 I HA -0.309 3.870 4.170 0.015 0.000 0.245 141 I C 2.684 178.786 176.117 -0.026 0.000 1.097 141 I CA 1.522 62.818 61.300 -0.008 0.000 1.363 141 I CB -0.332 37.658 38.000 -0.017 0.000 1.051 141 I HN 0.272 nan 8.210 nan 0.000 0.413 142 K N 0.802 121.186 120.400 -0.027 0.000 2.063 142 K HA -0.178 4.151 4.320 0.015 0.000 0.208 142 K C 2.245 178.818 176.600 -0.044 0.000 1.048 142 K CA 1.895 58.160 56.287 -0.036 0.000 0.928 142 K CB 0.001 32.483 32.500 -0.030 0.000 0.713 142 K HN 0.172 nan 8.250 nan 0.000 0.442 143 S N 1.053 116.732 115.700 -0.035 0.000 2.368 143 S HA -0.120 4.360 4.470 0.015 0.000 0.224 143 S C 1.616 176.181 174.600 -0.058 0.000 1.029 143 S CA 1.337 59.510 58.200 -0.045 0.000 0.988 143 S CB -0.182 62.998 63.200 -0.033 0.000 0.838 143 S HN 0.404 nan 8.310 nan 0.000 0.462 144 E N 1.381 121.559 120.200 -0.037 0.000 2.077 144 E HA -0.125 4.234 4.350 0.015 0.000 0.193 144 E C 2.374 178.899 176.600 -0.125 0.000 0.989 144 E CA 1.024 57.397 56.400 -0.045 0.000 0.800 144 E CB -0.278 29.462 29.700 0.067 0.000 0.746 144 E HN 0.509 nan 8.360 nan 0.000 0.452 145 A N 1.257 124.003 122.820 -0.123 0.000 1.908 145 A HA -0.180 4.149 4.320 0.015 0.000 0.218 145 A C 2.199 179.714 177.584 -0.116 0.000 1.181 145 A CA 1.110 53.061 52.037 -0.142 0.000 0.627 145 A CB -0.651 18.285 19.000 -0.106 0.000 0.818 145 A HN 0.142 nan 8.150 nan 0.000 0.445 146 L N -0.373 120.793 121.223 -0.095 0.000 2.046 146 L HA -0.109 4.240 4.340 0.015 0.000 0.208 146 L C 1.250 178.058 176.870 -0.104 0.000 1.077 146 L CA 0.415 55.202 54.840 -0.088 0.000 0.747 146 L CB -0.572 41.441 42.059 -0.076 0.000 0.896 146 L HN 0.208 nan 8.230 nan 0.000 0.432 150 G N 1.907 110.652 108.800 -0.091 0.000 2.402 150 G HA2 -0.232 3.737 3.960 0.015 0.000 0.216 150 G HA3 -0.232 3.737 3.960 0.015 0.000 0.216 150 G C 1.145 176.000 174.900 -0.075 0.000 1.162 150 G CA 1.022 46.060 45.100 -0.104 0.000 0.777 150 G HN 0.133 nan 8.290 nan 0.000 0.539 151 L N 1.268 122.469 121.223 -0.037 0.000 2.046 151 L HA 0.001 4.350 4.340 0.015 0.000 0.208 151 L C 2.881 179.805 176.870 0.091 0.000 1.077 151 L CA 2.280 57.161 54.840 0.068 0.000 0.747 151 L CB -0.702 41.432 42.059 0.125 0.000 0.896 151 L HN 0.173 nan 8.230 nan 0.000 0.432 152 S N -0.507 115.201 115.700 0.014 0.000 2.356 152 S HA -0.158 4.321 4.470 0.015 0.000 0.223 152 S C 1.804 176.260 174.600 -0.241 0.000 1.032 152 S CA 1.481 59.616 58.200 -0.107 0.000 1.005 152 S CB -0.585 62.541 63.200 -0.125 0.000 0.867 152 S HN 0.462 nan 8.310 nan 0.000 0.449 153 L N 1.120 122.226 121.223 -0.194 0.000 2.046 153 L HA 0.010 4.359 4.340 0.015 0.000 0.208 153 L C 1.905 178.686 176.870 -0.148 0.000 1.077 153 L CA 1.601 56.313 54.840 -0.213 0.000 0.747 153 L CB -0.916 41.053 42.059 -0.149 0.000 0.896 153 L HN 0.283 nan 8.230 nan 0.000 0.432 154 F N 0.727 120.515 119.950 -0.270 0.000 2.095 154 F HA -0.267 4.269 4.527 0.015 0.000 0.298 154 F C 2.327 177.995 175.800 -0.220 0.000 1.104 154 F CA 1.982 59.788 58.000 -0.324 0.000 1.232 154 F CB -0.626 38.189 39.000 -0.309 0.000 0.987 154 F HN 0.256 nan 8.300 nan 0.000 0.475 155 N N 0.851 119.419 118.700 -0.220 0.000 2.069 155 N HA -0.194 4.556 4.740 0.015 0.000 0.191 155 N C 2.085 177.531 175.510 -0.106 0.000 1.031 155 N CA 1.834 54.744 53.050 -0.234 0.000 0.852 155 N CB -0.753 37.558 38.487 -0.292 0.000 1.018 155 N HN 0.363 nan 8.380 nan 0.000 0.423 156 L N 0.617 121.748 121.223 -0.155 0.000 2.046 156 L HA -0.137 4.212 4.340 0.015 0.000 0.208 156 L C 2.245 179.188 176.870 0.121 0.000 1.077 156 L CA 1.141 55.986 54.840 0.008 0.000 0.747 156 L CB -0.734 41.128 42.059 -0.330 0.000 0.896 156 L HN 0.149 nan 8.230 nan 0.000 0.432 157 T N -0.384 114.146 114.554 -0.040 0.000 2.788 157 T HA -0.175 4.185 4.350 0.015 0.000 0.268 157 T C 1.856 176.579 174.700 0.039 0.000 1.044 157 T CA 1.486 63.603 62.100 0.029 0.000 1.139 157 T CB -0.221 68.625 68.868 -0.036 0.000 0.867 157 T HN 0.449 nan 8.240 nan 0.000 0.454 158 R N 0.446 120.859 120.500 -0.145 0.000 2.193 158 R HA 0.141 4.490 4.340 0.015 0.000 0.213 158 R C 1.855 178.201 176.300 0.077 0.000 1.055 158 R CA 0.711 56.757 56.100 -0.090 0.000 0.995 158 R CB -0.485 29.506 30.300 -0.515 0.000 0.893 158 R HN 0.259 nan 8.270 nan 0.000 0.459 159 L N -0.061 121.120 121.223 -0.071 0.000 2.127 159 L HA 0.127 4.476 4.340 0.015 0.000 0.203 159 L C 1.317 177.955 176.870 -0.387 0.000 1.080 159 L CA 1.523 56.126 54.840 -0.396 0.000 0.768 159 L CB -0.124 41.401 42.059 -0.891 0.000 0.924 159 L HN 0.056 nan 8.230 nan 0.000 0.444 160 F N -1.310 118.701 119.950 0.102 0.000 2.695 160 F HA 0.426 4.962 4.527 0.015 0.000 0.303 160 F C 1.154 177.055 175.800 0.168 0.000 1.091 160 F CA -0.149 57.952 58.000 0.169 0.000 1.300 160 F CB -0.065 39.121 39.000 0.311 0.000 1.071 160 F HN -0.030 nan 8.300 nan 0.000 0.578 164 Y N 1.847 122.152 120.300 0.008 0.000 2.102 164 Y HA -0.288 4.271 4.550 0.015 0.000 0.280 164 Y C 2.156 178.004 175.900 -0.086 0.000 1.178 164 Y CA 2.834 60.860 58.100 -0.123 0.000 1.146 164 Y CB -0.341 37.829 38.460 -0.483 0.000 0.968 164 Y HN 0.496 nan 8.280 nan 0.000 0.504 165 T N -2.306 112.367 114.554 0.198 0.000 3.113 165 T HA -0.080 4.279 4.350 0.015 0.000 0.263 165 T C 1.483 176.213 174.700 0.050 0.000 1.143 165 T CA 0.997 63.182 62.100 0.141 0.000 1.090 165 T CB -0.442 68.513 68.868 0.144 0.000 0.922 165 T HN 0.289 nan 8.240 nan 0.000 0.521 166 N N 2.859 121.575 118.700 0.026 0.000 2.309 166 N HA -0.035 4.715 4.740 0.015 0.000 0.182 166 N C 0.670 176.163 175.510 -0.027 0.000 1.018 166 N CA 1.537 54.593 53.050 0.010 0.000 0.876 166 N CB -0.046 38.453 38.487 0.019 0.000 0.972 166 N HN 0.832 nan 8.380 nan 0.000 0.434 167 D N -2.126 118.220 120.400 -0.090 0.000 2.936 167 D HA 0.029 4.678 4.640 0.015 0.000 0.297 167 D C -0.702 175.461 176.300 -0.229 0.000 1.677 167 D CA -0.197 53.733 54.000 -0.115 0.000 0.821 167 D CB -0.324 40.428 40.800 -0.080 0.000 1.358 167 D HN -0.256 nan 8.370 nan 0.000 0.448 168 K N 1.074 121.267 120.400 -0.346 0.000 3.071 168 K HA -0.135 4.194 4.320 0.015 0.000 0.262 168 K C 1.092 177.119 176.600 -0.955 0.000 0.977 168 K CA 0.972 56.882 56.287 -0.628 0.000 0.721 168 K CB -2.322 30.026 32.500 -0.254 0.000 1.293 168 K HN 0.984 nan 8.250 nan 0.000 0.475 169 G N -1.151 107.039 108.800 -1.016 0.000 2.203 169 G HA2 -0.337 3.633 3.960 0.015 0.000 0.263 169 G HA3 -0.337 3.633 3.960 0.015 0.000 0.263 169 G C 1.109 175.872 174.900 -0.228 0.000 1.012 169 G CA 1.061 45.801 45.100 -0.600 0.000 0.749 169 G HN 0.783 nan 8.290 nan 0.000 0.512 170 A N -0.283 122.427 122.820 -0.184 0.000 1.969 170 A HA 0.377 4.706 4.320 0.015 0.000 0.218 170 A C 2.148 179.717 177.584 -0.025 0.000 1.169 170 A CA 2.032 54.020 52.037 -0.082 0.000 0.635 170 A CB -0.426 18.532 19.000 -0.069 0.000 0.810 170 A HN 1.995 nan 8.150 nan 0.000 0.445 171 S N -0.871 114.822 115.700 -0.013 0.000 2.634 171 S HA 0.526 5.005 4.470 0.015 0.000 0.261 171 S C 0.057 174.694 174.600 0.062 0.000 1.271 171 S CA -0.737 57.480 58.200 0.029 0.000 0.985 171 S CB 0.140 63.364 63.200 0.039 0.000 0.968 171 S HN 0.300 nan 8.310 nan 0.000 0.568 172 L N 1.820 123.092 121.223 0.081 0.000 2.416 172 L HA 0.394 4.743 4.340 0.015 0.000 0.272 172 L C 1.355 178.313 176.870 0.147 0.000 1.161 172 L CA -0.100 54.804 54.840 0.106 0.000 0.845 172 L CB 0.056 42.176 42.059 0.103 0.000 1.119 172 L HN 1.036 nan 8.230 nan 0.000 0.464 173 G N 2.818 111.714 108.800 0.159 0.000 3.434 173 G HA2 0.558 4.527 3.960 0.015 0.000 0.192 173 G HA3 0.558 4.527 3.960 0.015 0.000 0.192 173 G C -0.172 174.857 174.900 0.215 0.000 1.704 173 G CA 0.319 45.534 45.100 0.192 0.000 0.936 173 G HN 0.518 nan 8.290 nan 0.000 0.623 174 V N -3.343 116.680 119.914 0.182 0.000 3.158 174 V HA 0.741 4.870 4.120 0.015 0.000 0.311 174 V C -2.988 173.198 176.094 0.153 0.000 1.181 174 V CA -2.578 59.842 62.300 0.200 0.000 1.054 174 V CB 1.651 33.533 31.823 0.100 0.000 1.085 174 V HN 0.362 nan 8.190 nan 0.000 0.446 175 P HA 0.423 nan 4.420 nan 0.000 0.271 175 P C -0.721 176.650 177.300 0.118 0.000 1.216 175 P CA 0.226 63.390 63.100 0.107 0.000 0.776 175 P CB 0.305 32.024 31.700 0.031 0.000 0.881 176 I N 3.036 123.651 120.570 0.076 0.000 2.321 176 I HA 0.239 4.418 4.170 0.015 0.000 0.291 176 I C 0.529 176.676 176.117 0.050 0.000 0.998 176 I CA -0.249 61.086 61.300 0.058 0.000 1.227 176 I CB 0.917 38.941 38.000 0.041 0.000 1.368 176 I HN 0.194 nan 8.210 nan 0.000 0.466 177 E N 4.359 124.593 120.200 0.057 0.000 2.165 177 E HA 0.287 4.646 4.350 0.015 0.000 0.266 177 E C -0.012 176.596 176.600 0.013 0.000 0.889 177 E CA -0.283 56.138 56.400 0.036 0.000 0.756 177 E CB 1.756 31.488 29.700 0.052 0.000 1.131 177 E HN 0.678 nan 8.360 nan 0.000 0.411 178 T N -1.458 113.100 114.554 0.006 0.000 3.170 178 T HA 0.184 4.543 4.350 0.015 0.000 0.288 178 T C 0.166 174.863 174.700 -0.006 0.000 0.992 178 T CA -0.410 61.686 62.100 -0.005 0.000 0.909 178 T CB 0.105 68.969 68.868 -0.006 0.000 1.133 178 T HN 0.288 nan 8.240 nan 0.000 0.530 179 S N 0.024 115.723 115.700 -0.001 0.000 2.607 179 S HA 0.765 5.245 4.470 0.015 0.000 0.273 179 S C -3.400 171.198 174.600 -0.004 0.000 1.148 179 S CA -1.562 56.636 58.200 -0.003 0.000 0.833 179 S CB 1.172 64.373 63.200 0.003 0.000 1.130 179 S HN -0.042 nan 8.310 nan 0.000 0.470 180 P HA 0.188 nan 4.420 nan 0.000 0.265 180 P C -0.473 176.820 177.300 -0.011 0.000 1.187 180 P CA 0.123 63.217 63.100 -0.009 0.000 0.766 180 P CB 0.246 31.939 31.700 -0.011 0.000 0.820 181 S N 2.043 117.734 115.700 -0.015 0.000 2.575 181 S HA -0.046 4.433 4.470 0.015 0.000 0.295 181 S C 0.414 174.994 174.600 -0.034 0.000 1.267 181 S CA 0.238 58.424 58.200 -0.022 0.000 1.074 181 S CB -0.357 62.827 63.200 -0.028 0.000 0.829 181 S HN 0.425 nan 8.310 nan 0.000 0.497 182 D N 4.208 124.587 120.400 -0.034 0.000 2.453 182 D HA 0.191 4.840 4.640 0.015 0.000 0.223 182 D C -1.486 174.744 176.300 -0.116 0.000 1.183 182 D CA -2.161 51.794 54.000 -0.075 0.000 0.933 182 D CB 0.955 41.748 40.800 -0.011 0.000 1.038 182 D HN 0.207 nan 8.370 nan 0.000 0.513 183 P HA 0.013 nan 4.420 nan 0.000 0.245 183 P C 1.020 178.244 177.300 -0.127 0.000 1.206 183 P CA 0.306 63.347 63.100 -0.098 0.000 0.781 183 P CB 0.327 31.983 31.700 -0.072 0.000 0.994 184 T N -1.518 112.887 114.554 -0.248 0.000 2.951 184 T HA -0.073 4.286 4.350 0.015 0.000 0.268 184 T C 0.442 175.054 174.700 -0.146 0.000 1.073 184 T CA 1.130 63.056 62.100 -0.291 0.000 1.134 184 T CB -0.723 67.783 68.868 -0.604 0.000 0.884 184 T HN 0.420 nan 8.240 nan 0.000 0.479 185 H N 0.886 119.948 119.070 -0.014 0.000 2.595 185 H HA 0.527 5.093 4.556 0.016 0.000 0.313 185 H C 0.243 175.561 175.328 -0.017 0.000 1.023 185 H CA -0.864 55.176 56.048 -0.013 0.000 1.218 185 H CB 0.530 30.286 29.762 -0.010 0.000 1.403 185 H HN 0.067 nan 8.280 nan 0.000 0.477 186 K N 4.648 125.113 120.400 0.109 0.000 2.237 186 K HA 0.199 4.529 4.320 0.015 0.000 0.283 186 K C -2.823 173.798 176.600 0.035 0.000 1.080 186 K CA -1.477 54.837 56.287 0.045 0.000 0.965 186 K CB -0.913 31.606 32.500 0.031 0.000 1.098 186 K HN 0.379 nan 8.250 nan 0.000 0.434 187 P HA 0.331 nan 4.420 nan 0.000 0.279 187 P C -0.356 176.959 177.300 0.025 0.000 1.282 187 P CA -0.548 62.566 63.100 0.024 0.000 0.788 187 P CB 1.060 32.769 31.700 0.016 0.000 1.139 188 S N -0.840 114.879 115.700 0.032 0.000 2.648 188 S HA 0.463 4.943 4.470 0.015 0.000 0.305 188 S C -0.309 174.327 174.600 0.061 0.000 1.094 188 S CA -0.834 57.390 58.200 0.040 0.000 0.983 188 S CB 0.920 64.140 63.200 0.033 0.000 1.101 188 S HN 0.219 nan 8.310 nan 0.000 0.514 189 R N 1.148 121.695 120.500 0.079 0.000 2.489 189 R HA 0.301 4.650 4.340 0.015 0.000 0.287 189 R C 0.046 176.399 176.300 0.088 0.000 1.053 189 R CA 0.035 56.200 56.100 0.107 0.000 1.036 189 R CB 0.321 30.697 30.300 0.126 0.000 0.966 189 R HN 0.440 nan 8.270 nan 0.000 0.432 190 S N 0.948 116.703 115.700 0.093 0.000 2.645 190 S HA 0.127 4.606 4.470 0.015 0.000 0.266 190 S C 0.456 175.114 174.600 0.098 0.000 1.258 190 S CA -0.743 57.507 58.200 0.084 0.000 0.990 190 S CB 1.159 64.407 63.200 0.080 0.000 0.967 190 S HN 0.685 nan 8.310 nan 0.000 0.556 191 T N -1.082 113.526 114.554 0.090 0.000 2.813 191 T HA 0.210 4.569 4.350 0.015 0.000 0.297 191 T C 1.431 176.215 174.700 0.140 0.000 1.036 191 T CA -0.746 61.411 62.100 0.095 0.000 1.044 191 T CB 0.320 69.226 68.868 0.064 0.000 0.993 191 T HN 0.183 nan 8.240 nan 0.000 0.535 192 V N 2.052 122.059 119.914 0.155 0.000 2.324 192 V HA -0.193 3.937 4.120 0.015 0.000 0.250 192 V C 3.080 179.395 176.094 0.369 0.000 1.060 192 V CA 2.466 64.925 62.300 0.264 0.000 1.042 192 V CB -1.673 30.289 31.823 0.232 0.000 0.650 192 V HN 1.089 nan 8.190 nan 0.000 0.450 193 A N -1.108 121.841 122.820 0.215 0.000 1.898 193 A HA -0.275 4.054 4.320 0.015 0.000 0.216 193 A C 2.170 179.919 177.584 0.274 0.000 1.181 193 A CA 1.845 54.060 52.037 0.297 0.000 0.620 193 A CB -0.467 18.595 19.000 0.103 0.000 0.819 193 A HN 0.623 nan 8.150 nan 0.000 0.442 194 Q N -1.017 118.891 119.800 0.179 0.000 2.124 194 Q HA -0.186 4.164 4.340 0.015 0.000 0.202 194 Q C 2.301 178.389 176.000 0.146 0.000 0.977 194 Q CA 1.642 57.528 55.803 0.138 0.000 0.850 194 Q CB -0.456 28.341 28.738 0.098 0.000 0.901 194 Q HN 0.774 nan 8.270 nan 0.000 0.429 195 C N -0.522 118.884 119.300 0.176 0.000 2.453 195 C HA -0.142 4.327 4.460 0.015 0.000 0.277 195 C C 2.344 177.413 174.990 0.131 0.000 1.262 195 C CA 0.453 59.549 59.018 0.130 0.000 1.718 195 C CB -0.995 26.820 27.740 0.124 0.000 2.031 195 C HN 0.512 nan 8.230 nan 0.000 0.480 196 Y N 1.312 121.685 120.300 0.122 0.000 2.207 196 Y HA -0.187 4.373 4.550 0.016 0.000 0.287 196 Y C 2.453 178.358 175.900 0.008 0.000 1.156 196 Y CA 1.820 59.961 58.100 0.069 0.000 1.182 196 Y CB -0.568 37.930 38.460 0.063 0.000 0.979 196 Y HN 0.460 nan 8.280 nan 0.000 0.521 197 E N -0.572 119.747 120.200 0.199 0.000 2.085 197 E HA -0.322 4.037 4.350 0.015 0.000 0.194 197 E C 2.107 178.733 176.600 0.043 0.000 0.994 197 E CA 1.484 57.949 56.400 0.108 0.000 0.801 197 E CB -0.153 29.610 29.700 0.105 0.000 0.743 197 E HN 0.353 nan 8.360 nan 0.000 0.453 198 Q N 0.572 120.393 119.800 0.035 0.000 2.123 198 Q HA -0.105 4.244 4.340 0.015 0.000 0.199 198 Q C 2.046 178.016 176.000 -0.051 0.000 0.966 198 Q CA 1.020 56.820 55.803 -0.005 0.000 0.845 198 Q CB -0.029 28.708 28.738 -0.001 0.000 0.907 198 Q HN 0.100 nan 8.270 nan 0.000 0.439 199 V N -0.584 119.284 119.914 -0.077 0.000 2.255 199 V HA -0.258 3.871 4.120 0.015 0.000 0.247 199 V C 2.232 178.214 176.094 -0.187 0.000 1.051 199 V CA 1.744 63.954 62.300 -0.150 0.000 1.018 199 V CB -0.698 30.989 31.823 -0.226 0.000 0.641 199 V HN 0.245 nan 8.190 nan 0.000 0.445 200 V N -0.234 119.573 119.914 -0.179 0.000 2.343 200 V HA -0.255 3.874 4.120 0.015 0.000 0.247 200 V C 2.582 178.602 176.094 -0.122 0.000 1.051 200 V CA 2.354 64.526 62.300 -0.214 0.000 1.036 200 V CB -0.691 31.033 31.823 -0.164 0.000 0.654 200 V HN 0.546 nan 8.190 nan 0.000 0.451 201 S N -0.777 114.883 115.700 -0.067 0.000 2.356 201 S HA -0.123 4.357 4.470 0.015 0.000 0.223 201 S C 0.907 175.468 174.600 -0.065 0.000 1.032 201 S CA 0.934 59.107 58.200 -0.045 0.000 1.005 201 S CB -0.347 62.840 63.200 -0.022 0.000 0.867 201 S HN 0.614 nan 8.310 nan 0.000 0.449 205 N N 2.768 121.437 118.700 -0.052 0.000 2.309 205 N HA 0.109 4.858 4.740 0.015 0.000 0.182 205 N C 1.599 177.082 175.510 -0.044 0.000 1.018 205 N CA 1.278 54.305 53.050 -0.039 0.000 0.876 205 N CB -0.353 38.113 38.487 -0.036 0.000 0.972 205 N HN 0.562 nan 8.380 nan 0.000 0.434 206 A N 0.972 123.754 122.820 -0.064 0.000 1.968 206 A HA 0.011 4.340 4.320 0.015 0.000 0.217 206 A C 2.308 179.861 177.584 -0.052 0.000 1.169 206 A CA 0.520 52.518 52.037 -0.066 0.000 0.638 206 A CB -0.504 18.440 19.000 -0.094 0.000 0.812 206 A HN 0.181 nan 8.150 nan 0.000 0.446 207 L N 0.521 121.714 121.223 -0.050 0.000 2.013 207 L HA -0.235 4.114 4.340 0.015 0.000 0.212 207 L C 2.977 179.891 176.870 0.072 0.000 1.073 207 L CA 1.819 56.659 54.840 -0.000 0.000 0.753 207 L CB -0.640 41.422 42.059 0.006 0.000 0.890 207 L HN 0.606 nan 8.230 nan 0.000 0.432 208 S N -0.542 115.173 115.700 0.025 0.000 2.447 208 S HA -0.071 4.408 4.470 0.015 0.000 0.233 208 S C 1.849 176.435 174.600 -0.023 0.000 1.006 208 S CA 0.810 59.006 58.200 -0.007 0.000 0.957 208 S CB -0.538 62.653 63.200 -0.015 0.000 0.773 208 S HN 0.448 nan 8.310 nan 0.000 0.507 209 G N 0.728 109.518 108.800 -0.017 0.000 2.838 209 G HA2 0.352 4.321 3.960 0.015 0.000 0.210 209 G HA3 0.352 4.321 3.960 0.015 0.000 0.210 209 G C 0.413 175.305 174.900 -0.013 0.000 1.153 209 G CA -0.364 44.725 45.100 -0.019 0.000 0.778 209 G HN 0.441 nan 8.290 nan 0.000 0.539 210 L N 0.523 121.739 121.223 -0.011 0.000 2.453 210 L HA 0.372 4.721 4.340 0.015 0.000 0.261 210 L C 0.771 177.631 176.870 -0.016 0.000 1.179 210 L CA -0.893 53.942 54.840 -0.009 0.000 0.813 210 L CB 0.810 42.853 42.059 -0.027 0.000 1.110 210 L HN 0.019 nan 8.230 nan 0.000 0.466 211 R N 0.933 121.435 120.500 0.003 0.000 2.679 211 R HA -0.017 4.332 4.340 0.015 0.000 0.268 211 R C 0.747 177.033 176.300 -0.024 0.000 1.044 211 R CA -0.216 55.886 56.100 0.004 0.000 1.105 211 R CB 0.521 30.841 30.300 0.034 0.000 0.989 211 R HN 0.543 nan 8.270 nan 0.000 0.447 212 Q N 1.167 120.960 119.800 -0.012 0.000 2.354 212 Q HA 0.017 4.367 4.340 0.015 0.000 0.203 212 Q C -0.062 176.109 176.000 0.285 0.000 0.933 212 Q CA 0.898 56.734 55.803 0.054 0.000 0.901 212 Q CB 0.441 29.188 28.738 0.016 0.000 1.007 212 Q HN 0.510 nan 8.270 nan 0.000 0.495 213 E N 0.998 121.282 120.200 0.140 0.000 2.345 213 E HA 0.076 4.435 4.350 0.015 0.000 0.259 213 E C -0.082 176.570 176.600 0.086 0.000 1.117 213 E CA -0.076 56.385 56.400 0.101 0.000 0.913 213 E CB 0.531 30.247 29.700 0.028 0.000 1.057 213 E HN -0.075 nan 8.360 nan 0.000 0.432 214 T N 0.315 114.869 114.554 0.000 0.000 2.946 214 T HA 0.048 4.407 4.350 0.015 0.000 0.311 214 T C -0.239 174.374 174.700 -0.144 0.000 1.063 214 T CA 0.264 62.335 62.100 -0.048 0.000 1.139 214 T CB 0.059 68.825 68.868 -0.171 0.000 0.994 214 T HN 0.252 nan 8.240 nan 0.000 0.547 215 S N 4.866 120.409 115.700 -0.263 0.000 2.216 215 S HA 0.251 4.730 4.470 0.015 0.000 0.156 215 S C -0.632 173.560 174.600 -0.679 0.000 1.665 215 S CA -0.912 56.861 58.200 -0.711 0.000 1.262 215 S CB 0.165 62.668 63.200 -1.160 0.000 1.207 215 S HN 0.757 nan 8.310 nan 0.000 0.427 216 N N 2.024 120.415 118.700 -0.515 0.000 2.429 216 N HA 0.321 5.070 4.740 0.015 0.000 0.271 216 N C 1.224 176.450 175.510 -0.475 0.000 1.272 216 N CA 1.202 53.758 53.050 -0.823 0.000 0.921 216 N CB 0.724 38.309 38.487 -1.504 0.000 1.128 216 N HN 0.885 nan 8.380 nan 0.000 0.481 217 G N 1.155 109.909 108.800 -0.077 0.000 2.201 217 G HA2 -0.215 3.755 3.960 0.015 0.000 0.212 217 G HA3 -0.215 3.755 3.960 0.015 0.000 0.212 217 G C -0.334 174.623 174.900 0.096 0.000 0.994 217 G CA 0.410 45.615 45.100 0.175 0.000 0.644 217 G HN 0.701 nan 8.290 nan 0.000 0.508 218 Y N -1.388 118.827 120.300 -0.142 0.000 2.689 218 Y HA 0.790 5.350 4.550 0.016 0.000 0.333 218 Y C -0.184 175.570 175.900 -0.243 0.000 1.190 218 Y CA -2.127 55.733 58.100 -0.399 0.000 1.063 218 Y CB 0.937 39.118 38.460 -0.464 0.000 1.294 218 Y HN 0.061 nan 8.280 nan 0.000 0.466 219 I N 3.618 124.025 120.570 -0.272 0.000 2.352 219 I HA 0.199 4.378 4.170 0.015 0.000 0.290 219 I C -0.526 175.456 176.117 -0.226 0.000 1.036 219 I CA -0.276 60.752 61.300 -0.454 0.000 1.336 219 I CB 0.622 38.330 38.000 -0.487 0.000 1.407 219 I HN 0.729 nan 8.210 nan 0.000 0.497 220 N N 5.323 123.895 118.700 -0.215 0.000 2.741 220 N HA 0.090 4.839 4.740 0.015 0.000 0.310 220 N C 0.658 176.078 175.510 -0.150 0.000 1.295 220 N CA -0.624 52.351 53.050 -0.125 0.000 0.893 220 N CB 0.213 38.669 38.487 -0.052 0.000 1.247 220 N HN 0.516 nan 8.380 nan 0.000 0.596 221 Y N -0.236 119.852 120.300 -0.353 0.000 2.165 221 Y HA -0.125 4.435 4.550 0.015 0.000 0.286 221 Y C 1.474 177.052 175.900 -0.537 0.000 1.155 221 Y CA 1.677 59.454 58.100 -0.537 0.000 1.164 221 Y CB -0.231 37.748 38.460 -0.801 0.000 0.978 221 Y HN 0.587 nan 8.280 nan 0.000 0.513 222 W N -0.063 121.267 121.300 0.050 0.000 2.358 222 W HA -0.123 4.546 4.660 0.015 0.000 0.303 222 W C 2.723 179.115 176.519 -0.211 0.000 1.208 222 W CA 1.297 58.604 57.345 -0.063 0.000 1.274 222 W CB -0.898 28.587 29.460 0.042 0.000 1.138 222 W HN 0.108 nan 8.180 nan 0.000 0.515 223 A N 0.895 123.694 122.820 -0.036 0.000 1.877 223 A HA -0.105 4.225 4.320 0.015 0.000 0.216 223 A C 2.109 179.590 177.584 -0.172 0.000 1.186 223 A CA 2.541 54.519 52.037 -0.099 0.000 0.620 223 A CB -1.324 17.604 19.000 -0.120 0.000 0.822 223 A HN 0.220 nan 8.150 nan 0.000 0.443 224 A N -1.377 121.286 122.820 -0.262 0.000 1.902 224 A HA -0.173 4.156 4.320 0.015 0.000 0.217 224 A C 2.146 179.539 177.584 -0.318 0.000 1.181 224 A CA 1.609 53.468 52.037 -0.297 0.000 0.623 224 A CB -0.458 18.346 19.000 -0.327 0.000 0.818 224 A HN 0.507 nan 8.150 nan 0.000 0.443 225 Q N -0.593 118.961 119.800 -0.409 0.000 2.119 225 Q HA -0.097 4.252 4.340 0.015 0.000 0.201 225 Q C 2.462 178.360 176.000 -0.171 0.000 0.972 225 Q CA 1.456 57.066 55.803 -0.322 0.000 0.847 225 Q CB -0.592 27.908 28.738 -0.397 0.000 0.903 225 Q HN 0.657 nan 8.270 nan 0.000 0.433 226 A N 0.949 123.689 122.820 -0.135 0.000 1.883 226 A HA -0.160 4.169 4.320 0.015 0.000 0.217 226 A C 2.240 179.770 177.584 -0.090 0.000 1.186 226 A CA 1.188 53.174 52.037 -0.086 0.000 0.624 226 A CB -0.770 18.187 19.000 -0.071 0.000 0.822 226 A HN 0.315 nan 8.150 nan 0.000 0.444 227 L N -0.832 120.319 121.223 -0.121 0.000 2.083 227 L HA -0.156 4.193 4.340 0.015 0.000 0.209 227 L C 2.549 179.268 176.870 -0.252 0.000 1.083 227 L CA 0.909 55.659 54.840 -0.151 0.000 0.752 227 L CB -0.494 41.476 42.059 -0.148 0.000 0.899 227 L HN 0.362 nan 8.230 nan 0.000 0.433 228 L N -0.358 120.708 121.223 -0.261 0.000 2.079 228 L HA -0.227 4.122 4.340 0.015 0.000 0.210 228 L C 2.902 179.672 176.870 -0.167 0.000 1.081 228 L CA 1.547 56.188 54.840 -0.332 0.000 0.752 228 L CB -0.499 41.401 42.059 -0.265 0.000 0.896 228 L HN 0.429 nan 8.230 nan 0.000 0.433 229 S N -0.243 115.432 115.700 -0.042 0.000 2.382 229 S HA -0.282 4.197 4.470 0.015 0.000 0.228 229 S C 2.110 176.735 174.600 0.042 0.000 1.027 229 S CA 1.225 59.458 58.200 0.056 0.000 0.991 229 S CB -0.432 62.782 63.200 0.023 0.000 0.823 229 S HN 0.415 nan 8.310 nan 0.000 0.469 230 R N 0.815 121.299 120.500 -0.027 0.000 2.066 230 R HA -0.039 4.310 4.340 0.015 0.000 0.232 230 R C 2.165 178.428 176.300 -0.062 0.000 1.131 230 R CA 1.698 57.800 56.100 0.005 0.000 0.955 230 R CB -0.677 29.631 30.300 0.012 0.000 0.851 230 R HN 0.403 nan 8.270 nan 0.000 0.432 231 V N 0.497 120.199 119.914 -0.353 0.000 2.255 231 V HA -0.273 3.856 4.120 0.015 0.000 0.247 231 V C 2.147 178.173 176.094 -0.115 0.000 1.051 231 V CA 1.837 63.840 62.300 -0.496 0.000 1.018 231 V CB -0.785 30.523 31.823 -0.859 0.000 0.641 231 V HN 0.323 nan 8.190 nan 0.000 0.445 232 Y N -0.553 119.681 120.300 -0.111 0.000 2.165 232 Y HA -0.204 4.356 4.550 0.016 0.000 0.286 232 Y C 2.205 178.039 175.900 -0.109 0.000 1.155 232 Y CA 1.307 59.339 58.100 -0.114 0.000 1.164 232 Y CB -0.836 37.570 38.460 -0.089 0.000 0.978 232 Y HN 0.169 nan 8.280 nan 0.000 0.513 233 L N 0.146 121.457 121.223 0.147 0.000 2.042 233 L HA -0.169 4.180 4.340 0.015 0.000 0.210 233 L C 1.090 178.020 176.870 0.102 0.000 1.076 233 L CA 1.493 56.423 54.840 0.149 0.000 0.749 233 L CB -0.797 41.383 42.059 0.203 0.000 0.893 233 L HN 0.112 nan 8.230 nan 0.000 0.432 237 E N 1.577 121.452 120.200 -0.542 0.000 1.979 237 E HA 0.237 4.596 4.350 0.015 0.000 0.285 237 E C 0.378 176.819 176.600 -0.265 0.000 1.188 237 E CA -0.522 55.675 56.400 -0.338 0.000 1.214 237 E CB 0.169 29.761 29.700 -0.180 0.000 1.210 237 E HN 0.513 nan 8.360 nan 0.000 0.477 238 Y N 0.519 120.814 120.300 -0.007 0.000 2.200 238 Y HA -0.236 4.324 4.550 0.015 0.000 0.290 238 Y C 2.578 178.490 175.900 0.019 0.000 1.137 238 Y CA 1.100 59.214 58.100 0.023 0.000 1.163 238 Y CB -0.337 38.135 38.460 0.021 0.000 0.988 238 Y HN 0.313 nan 8.280 nan 0.000 0.518 239 Q N 1.077 120.938 119.800 0.101 0.000 2.050 239 Q HA -0.171 4.178 4.340 0.015 0.000 0.202 239 Q C 1.875 177.867 176.000 -0.013 0.000 0.980 239 Q CA 1.943 57.776 55.803 0.051 0.000 0.840 239 Q CB -0.172 28.566 28.738 -0.001 0.000 0.898 239 Q HN 0.389 nan 8.270 nan 0.000 0.424 240 K N -0.499 119.770 120.400 -0.218 0.000 2.097 240 K HA -0.063 4.267 4.320 0.015 0.000 0.206 240 K C 2.058 178.469 176.600 -0.315 0.000 1.049 240 K CA 1.008 56.987 56.287 -0.512 0.000 0.933 240 K CB -0.257 31.476 32.500 -1.280 0.000 0.717 240 K HN 0.279 nan 8.250 nan 0.000 0.442 241 A N 0.848 123.616 122.820 -0.087 0.000 1.877 241 A HA -0.217 4.113 4.320 0.015 0.000 0.216 241 A C 2.064 179.730 177.584 0.137 0.000 1.186 241 A CA 1.330 53.452 52.037 0.142 0.000 0.620 241 A CB -0.793 18.331 19.000 0.206 0.000 0.822 241 A HN 0.372 nan 8.150 nan 0.000 0.443 242 Y N 1.057 121.384 120.300 0.046 0.000 2.181 242 Y HA -0.224 4.335 4.550 0.016 0.000 0.288 242 Y C 2.013 177.928 175.900 0.026 0.000 1.146 242 Y CA 2.069 60.202 58.100 0.055 0.000 1.164 242 Y CB -0.130 38.377 38.460 0.077 0.000 0.982 242 Y HN 0.366 nan 8.280 nan 0.000 0.515 243 D N -0.189 120.284 120.400 0.122 0.000 2.117 243 D HA -0.196 4.454 4.640 0.015 0.000 0.197 243 D C 2.266 178.560 176.300 -0.010 0.000 0.987 243 D CA 1.510 55.538 54.000 0.046 0.000 0.829 243 D CB -0.641 40.181 40.800 0.036 0.000 0.961 243 D HN 0.459 nan 8.370 nan 0.000 0.460 244 A N 1.066 123.889 122.820 0.005 0.000 1.877 244 A HA -0.023 4.306 4.320 0.015 0.000 0.216 244 A C 2.325 179.877 177.584 -0.054 0.000 1.186 244 A CA 2.301 54.340 52.037 0.003 0.000 0.620 244 A CB -0.773 18.272 19.000 0.074 0.000 0.822 244 A HN 0.237 nan 8.150 nan 0.000 0.443 245 A N -0.239 122.521 122.820 -0.100 0.000 1.877 245 A HA -0.106 4.223 4.320 0.015 0.000 0.216 245 A C 2.437 179.838 177.584 -0.305 0.000 1.186 245 A CA 2.584 54.504 52.037 -0.194 0.000 0.620 245 A CB -1.432 17.439 19.000 -0.216 0.000 0.822 245 A HN 0.775 nan 8.150 nan 0.000 0.443 246 T N -2.451 111.883 114.554 -0.367 0.000 2.951 246 T HA -0.139 4.220 4.350 0.015 0.000 0.268 246 T C 1.540 176.156 174.700 -0.141 0.000 1.073 246 T CA 1.508 63.392 62.100 -0.360 0.000 1.134 246 T CB -0.378 68.268 68.868 -0.370 0.000 0.884 246 T HN 0.384 nan 8.240 nan 0.000 0.479 247 D N 1.547 121.927 120.400 -0.033 0.000 2.104 247 D HA -0.110 4.539 4.640 0.015 0.000 0.194 247 D C 2.127 178.558 176.300 0.219 0.000 0.994 247 D CA 1.120 55.195 54.000 0.125 0.000 0.830 247 D CB -0.512 40.386 40.800 0.163 0.000 0.959 247 D HN 0.324 nan 8.370 nan 0.000 0.452 248 V N 0.706 120.710 119.914 0.149 0.000 2.295 248 V HA -0.222 3.907 4.120 0.015 0.000 0.246 248 V C 2.712 178.762 176.094 -0.072 0.000 1.049 248 V CA 1.505 63.901 62.300 0.160 0.000 1.024 248 V CB -0.450 31.412 31.823 0.065 0.000 0.648 248 V HN 0.263 nan 8.190 nan 0.000 0.447 249 I N -0.409 120.029 120.570 -0.220 0.000 2.179 249 I HA -0.255 3.924 4.170 0.015 0.000 0.242 249 I C 2.517 178.532 176.117 -0.170 0.000 1.088 249 I CA 1.788 62.882 61.300 -0.343 0.000 1.357 249 I CB -0.347 37.176 38.000 -0.795 0.000 1.051 249 I HN 0.265 nan 8.210 nan 0.000 0.409 250 K N 0.068 120.402 120.400 -0.111 0.000 2.186 250 K HA 0.033 4.362 4.320 0.015 0.000 0.202 250 K C 1.078 177.664 176.600 -0.023 0.000 1.052 250 K CA 0.755 57.023 56.287 -0.031 0.000 0.965 250 K CB 0.082 32.588 32.500 0.010 0.000 0.746 250 K HN 0.264 nan 8.250 nan 0.000 0.457 251 N N 0.934 119.626 118.700 -0.014 0.000 2.184 251 N HA -0.036 4.714 4.740 0.015 0.000 0.206 251 N C 0.737 176.085 175.510 -0.268 0.000 1.151 251 N CA 0.246 53.305 53.050 0.015 0.000 0.878 251 N CB 0.305 38.940 38.487 0.247 0.000 1.014 251 N HN 0.291 nan 8.380 nan 0.000 0.512 252 N N 0.857 119.190 118.700 -0.612 0.000 2.453 252 N HA -0.056 4.693 4.740 0.015 0.000 0.183 252 N C 1.087 176.193 175.510 -0.674 0.000 1.041 252 N CA 1.223 53.512 53.050 -1.268 0.000 0.900 252 N CB -0.211 37.730 38.487 -0.909 0.000 0.961 252 N HN 0.055 nan 8.380 nan 0.000 0.443 253 G N -1.183 107.417 108.800 -0.333 0.000 2.182 253 G HA2 -0.002 3.967 3.960 0.015 0.000 0.248 253 G HA3 -0.002 3.967 3.960 0.015 0.000 0.248 253 G C 0.770 175.557 174.900 -0.187 0.000 1.042 253 G CA 0.235 45.219 45.100 -0.193 0.000 0.775 253 G HN 1.347 nan 8.290 nan 0.000 0.501 254 G N -1.139 107.550 108.800 -0.186 0.000 2.153 254 G HA2 -0.345 3.624 3.960 0.015 0.000 0.252 254 G HA3 -0.345 3.624 3.960 0.015 0.000 0.252 254 G C 1.139 175.896 174.900 -0.239 0.000 0.994 254 G CA 1.306 46.310 45.100 -0.159 0.000 0.698 254 G HN 0.975 nan 8.290 nan 0.000 0.521 255 R N -1.507 118.764 120.500 -0.382 0.000 2.193 255 R HA 0.198 4.548 4.340 0.015 0.000 0.213 255 R C 0.138 175.896 176.300 -0.903 0.000 1.055 255 R CA 0.966 56.679 56.100 -0.644 0.000 0.995 255 R CB 0.131 29.935 30.300 -0.827 0.000 0.893 255 R HN 0.526 nan 8.270 nan 0.000 0.459 256 Y N -0.490 119.705 120.300 -0.176 0.000 2.524 256 Y HA 0.396 4.955 4.550 0.015 0.000 0.347 256 Y C -0.267 175.559 175.900 -0.122 0.000 1.005 256 Y CA -1.195 56.823 58.100 -0.137 0.000 1.025 256 Y CB 1.835 40.210 38.460 -0.141 0.000 1.275 256 Y HN -0.241 nan 8.280 nan 0.000 0.460 257 Q N 2.206 122.014 119.800 0.012 0.000 2.340 257 Q HA 0.425 4.774 4.340 0.015 0.000 0.276 257 Q C -1.177 174.721 176.000 -0.170 0.000 1.048 257 Q CA -0.868 54.905 55.803 -0.051 0.000 0.832 257 Q CB 3.303 32.020 28.738 -0.036 0.000 1.373 257 Q HN 0.719 nan 8.270 nan 0.000 0.409 258 L N 2.028 123.133 121.223 -0.198 0.000 2.485 258 L HA 0.092 4.441 4.340 0.015 0.000 0.275 258 L C -0.218 176.550 176.870 -0.170 0.000 1.207 258 L CA -0.162 54.501 54.840 -0.295 0.000 0.855 258 L CB -0.069 41.804 42.059 -0.309 0.000 1.114 258 L HN 0.477 nan 8.230 nan 0.000 0.485 259 Y N 1.054 121.372 120.300 0.029 0.000 2.511 259 Y HA 0.039 4.598 4.550 0.015 0.000 0.332 259 Y C 1.070 177.037 175.900 0.111 0.000 1.177 259 Y CA -0.678 57.467 58.100 0.074 0.000 1.422 259 Y CB 0.261 38.798 38.460 0.129 0.000 1.271 259 Y HN 0.609 nan 8.280 nan 0.000 0.550 260 S N 2.164 118.026 115.700 0.271 0.000 2.624 260 S HA 0.021 4.500 4.470 0.015 0.000 0.263 260 S C 0.935 175.697 174.600 0.270 0.000 1.287 260 S CA -0.608 57.721 58.200 0.215 0.000 0.990 260 S CB 0.330 63.629 63.200 0.166 0.000 0.950 260 S HN 0.704 nan 8.310 nan 0.000 0.561 261 Y N 1.366 121.730 120.300 0.108 0.000 2.207 261 Y HA -0.121 4.438 4.550 0.016 0.000 0.287 261 Y C 2.142 178.116 175.900 0.123 0.000 1.156 261 Y CA 2.314 60.469 58.100 0.092 0.000 1.182 261 Y CB -0.453 38.033 38.460 0.045 0.000 0.979 261 Y HN 0.819 nan 8.280 nan 0.000 0.521 262 E N 0.082 120.469 120.200 0.312 0.000 2.106 262 E HA -0.202 4.158 4.350 0.015 0.000 0.192 262 E C 1.976 178.652 176.600 0.126 0.000 0.984 262 E CA 1.644 58.172 56.400 0.213 0.000 0.806 262 E CB -0.243 29.556 29.700 0.167 0.000 0.750 262 E HN 0.809 nan 8.360 nan 0.000 0.458 263 E N -0.665 119.607 120.200 0.120 0.000 2.442 263 E HA -0.123 4.236 4.350 0.015 0.000 0.195 263 E C 1.522 178.119 176.600 -0.006 0.000 1.030 263 E CA 0.022 56.447 56.400 0.041 0.000 0.869 263 E CB -0.305 29.409 29.700 0.023 0.000 0.857 263 E HN 0.310 nan 8.360 nan 0.000 0.505 264 Y N 2.742 123.013 120.300 -0.049 0.000 2.151 264 Y HA -0.120 4.440 4.550 0.016 0.000 0.284 264 Y C -0.689 175.245 175.900 0.055 0.000 1.166 264 Y CA 2.133 60.214 58.100 -0.031 0.000 1.163 264 Y CB -0.704 37.781 38.460 0.042 0.000 0.974 264 Y HN 0.162 nan 8.280 nan 0.000 0.511 265 P HA -0.086 nan 4.420 nan 0.000 0.223 265 P C 0.222 177.583 177.300 0.102 0.000 1.151 265 P CA 2.057 65.259 63.100 0.169 0.000 0.787 265 P CB -0.018 31.741 31.700 0.097 0.000 0.788 266 N N -1.183 117.497 118.700 -0.034 0.000 2.356 266 N HA -0.027 4.722 4.740 0.015 0.000 0.178 266 N C 1.435 176.816 175.510 -0.216 0.000 1.075 266 N CA 0.206 53.206 53.050 -0.082 0.000 0.889 266 N CB -0.138 38.306 38.487 -0.071 0.000 0.999 266 N HN 0.034 nan 8.380 nan 0.000 0.464 267 V N -1.922 117.700 119.914 -0.486 0.000 2.871 267 V HA 0.038 4.167 4.120 0.015 0.000 0.256 267 V C 0.293 175.978 176.094 -0.682 0.000 1.082 267 V CA 0.264 62.120 62.300 -0.740 0.000 1.105 267 V CB -0.890 30.115 31.823 -1.363 0.000 0.713 267 V HN 0.157 nan 8.190 nan 0.000 0.473 268 W N 1.335 122.456 121.300 -0.299 0.000 2.308 268 W HA 0.564 5.233 4.660 0.014 0.000 0.324 268 W C 1.504 177.952 176.519 -0.119 0.000 1.387 268 W CA 1.141 58.355 57.345 -0.219 0.000 1.250 268 W CB 0.083 29.381 29.460 -0.269 0.000 1.257 268 W HN 0.430 nan 8.180 nan 0.000 0.554 269 G N 1.366 110.244 108.800 0.129 0.000 2.241 269 G HA2 -0.265 3.705 3.960 0.015 0.000 0.244 269 G HA3 -0.265 3.705 3.960 0.015 0.000 0.244 269 G C 0.341 175.241 174.900 -0.000 0.000 0.998 269 G CA -0.418 44.736 45.100 0.091 0.000 0.621 269 G HN 0.418 nan 8.290 nan 0.000 0.519 270 Q N 1.635 121.392 119.800 -0.071 0.000 2.288 270 Q HA 0.412 4.761 4.340 0.015 0.000 0.254 270 Q C -0.420 175.505 176.000 -0.126 0.000 0.932 270 Q CA -0.297 55.453 55.803 -0.088 0.000 0.902 270 Q CB 1.022 29.694 28.738 -0.109 0.000 1.203 270 Q HN 0.399 nan 8.270 nan 0.000 0.415 271 D N 1.642 121.970 120.400 -0.120 0.000 2.424 271 D HA 0.074 4.723 4.640 0.015 0.000 0.244 271 D C -0.110 176.092 176.300 -0.163 0.000 1.134 271 D CA 0.047 53.868 54.000 -0.298 0.000 0.881 271 D CB 0.136 40.813 40.800 -0.205 0.000 1.191 271 D HN 0.332 nan 8.370 nan 0.000 0.445 272 F N 0.131 120.093 119.950 0.021 0.000 2.969 272 F HA -0.252 4.283 4.527 0.014 0.000 0.273 272 F C 0.936 176.751 175.800 0.025 0.000 0.986 272 F CA 0.399 58.412 58.000 0.022 0.000 0.926 272 F CB -1.759 37.249 39.000 0.013 0.000 0.887 272 F HN 0.256 nan 8.300 nan 0.000 0.816 273 Q N 0.124 119.995 119.800 0.119 0.000 2.407 273 Q HA 0.328 4.677 4.340 0.015 0.000 0.214 273 Q C 1.671 177.805 176.000 0.223 0.000 1.043 273 Q CA 0.533 56.413 55.803 0.128 0.000 0.983 273 Q CB 0.699 29.431 28.738 -0.011 0.000 1.211 273 Q HN 0.385 nan 8.270 nan 0.000 0.564 274 S N -0.749 115.112 115.700 0.268 0.000 2.474 274 S HA -0.120 4.359 4.470 0.015 0.000 0.235 274 S C 1.031 175.651 174.600 0.033 0.000 0.997 274 S CA 1.222 59.500 58.200 0.131 0.000 0.949 274 S CB 0.028 63.281 63.200 0.089 0.000 0.766 274 S HN 0.555 nan 8.310 nan 0.000 0.517 275 E N 1.093 121.183 120.200 -0.184 0.000 2.385 275 E HA 0.163 4.523 4.350 0.015 0.000 0.194 275 E C -0.093 176.472 176.600 -0.058 0.000 1.013 275 E CA -0.056 56.178 56.400 -0.277 0.000 0.866 275 E CB 0.202 29.489 29.700 -0.687 0.000 0.832 275 E HN 0.384 nan 8.360 nan 0.000 0.500 276 S N 1.071 116.814 115.700 0.071 0.000 2.488 276 S HA 0.113 4.592 4.470 0.015 0.000 0.278 276 S C 1.054 175.686 174.600 0.053 0.000 1.259 276 S CA -0.124 58.118 58.200 0.070 0.000 1.061 276 S CB 0.645 63.919 63.200 0.123 0.000 0.910 276 S HN 0.165 nan 8.310 nan 0.000 0.491 277 L N 2.397 123.576 121.223 -0.073 0.000 2.316 277 L HA 0.409 4.758 4.340 0.015 0.000 0.207 277 L C 0.020 176.936 176.870 0.077 0.000 1.070 277 L CA 0.461 55.190 54.840 -0.185 0.000 0.820 277 L CB 0.210 42.099 42.059 -0.284 0.000 0.992 277 L HN 0.548 nan 8.230 nan 0.000 0.466 278 F N 0.910 120.809 119.950 -0.084 0.000 2.585 278 F HA 0.510 5.046 4.527 0.015 0.000 0.319 278 F C -0.919 174.839 175.800 -0.071 0.000 1.165 278 F CA -1.272 56.684 58.000 -0.073 0.000 0.949 278 F CB 1.294 40.234 39.000 -0.100 0.000 1.218 278 F HN -0.114 nan 8.300 nan 0.000 0.453 279 E N 6.890 127.014 120.200 -0.128 0.000 2.304 279 E HA 0.467 4.826 4.350 0.015 0.000 0.277 279 E C -1.897 174.610 176.600 -0.156 0.000 0.898 279 E CA -0.690 55.555 56.400 -0.259 0.000 0.764 279 E CB 1.765 31.444 29.700 -0.035 0.000 1.216 279 E HN 0.756 nan 8.360 nan 0.000 0.419 280 L N 4.186 125.199 121.223 -0.350 0.000 2.305 280 L HA 0.308 4.657 4.340 0.015 0.000 0.281 280 L C -0.298 176.580 176.870 0.013 0.000 1.085 280 L CA -0.843 53.910 54.840 -0.144 0.000 0.813 280 L CB 0.397 42.316 42.059 -0.234 0.000 1.157 280 L HN 0.559 nan 8.230 nan 0.000 0.436 281 Y N 4.884 125.207 120.300 0.039 0.000 2.359 281 Y HA 0.391 4.951 4.550 0.016 0.000 0.334 281 Y C -0.323 175.589 175.900 0.019 0.000 1.058 281 Y CA -0.469 57.672 58.100 0.068 0.000 1.244 281 Y CB 0.454 39.045 38.460 0.218 0.000 1.187 281 Y HN 0.257 nan 8.280 nan 0.000 0.510 282 I N 6.254 126.540 120.570 -0.473 0.000 2.545 282 I HA 0.361 4.540 4.170 0.015 0.000 0.292 282 I C -0.036 175.733 176.117 -0.580 0.000 1.040 282 I CA -0.412 60.646 61.300 -0.403 0.000 1.068 282 I CB 1.610 39.502 38.000 -0.181 0.000 1.251 282 I HN 0.748 nan 8.210 nan 0.000 0.424 283 T N 2.402 116.706 114.554 -0.417 0.000 2.804 283 T HA 0.557 4.917 4.350 0.015 0.000 0.290 283 T C 0.838 175.459 174.700 -0.132 0.000 1.099 283 T CA -0.760 61.184 62.100 -0.261 0.000 1.011 283 T CB 1.428 70.161 68.868 -0.225 0.000 1.291 283 T HN 0.355 nan 8.240 nan 0.000 0.523 284 L N 1.131 122.306 121.223 -0.081 0.000 2.456 284 L HA 0.044 4.393 4.340 0.015 0.000 0.224 284 L C 2.716 179.566 176.870 -0.034 0.000 1.148 284 L CA 1.235 56.045 54.840 -0.051 0.000 0.825 284 L CB -0.351 41.688 42.059 -0.034 0.000 0.937 284 L HN 0.898 nan 8.230 nan 0.000 0.450 285 S N -1.206 114.475 115.700 -0.032 0.000 2.456 285 S HA -0.058 4.422 4.470 0.015 0.000 0.224 285 S C 0.671 175.268 174.600 -0.005 0.000 1.035 285 S CA 0.307 58.502 58.200 -0.008 0.000 0.940 285 S CB 0.362 63.568 63.200 0.009 0.000 0.799 285 S HN 0.259 nan 8.310 nan 0.000 0.508 286 E N 1.583 121.768 120.200 -0.024 0.000 2.281 286 E HA 0.528 4.888 4.350 0.015 0.000 0.266 286 E C -3.284 173.294 176.600 -0.036 0.000 0.893 286 E CA -2.244 54.152 56.400 -0.007 0.000 0.798 286 E CB 1.628 31.346 29.700 0.031 0.000 1.245 286 E HN 0.414 nan 8.360 nan 0.000 0.410 287 P HA 0.080 nan 4.420 nan 0.000 0.269 287 P C -0.166 177.131 177.300 -0.004 0.000 1.211 287 P CA 0.011 63.118 63.100 0.011 0.000 0.781 287 P CB 0.594 32.310 31.700 0.026 0.000 0.877 288 S N 1.274 116.978 115.700 0.006 0.000 2.546 288 S HA 0.308 4.787 4.470 0.015 0.000 0.290 288 S C 1.385 175.976 174.600 -0.015 0.000 1.262 288 S CA 0.957 59.157 58.200 -0.001 0.000 1.083 288 S CB -1.595 61.610 63.200 0.009 0.000 0.859 288 S HN 0.883 nan 8.310 nan 0.000 0.495 289 G N 3.426 112.211 108.800 -0.027 0.000 2.143 289 G HA2 -0.030 3.939 3.960 0.015 0.000 0.249 289 G HA3 -0.030 3.939 3.960 0.015 0.000 0.249 289 G C 1.311 176.174 174.900 -0.062 0.000 0.981 289 G CA 0.429 45.502 45.100 -0.046 0.000 0.665 289 G HN 2.029 nan 8.290 nan 0.000 0.528 290 G N -0.865 107.903 108.800 -0.053 0.000 2.566 290 G HA2 -0.008 3.962 3.960 0.015 0.000 0.280 290 G HA3 -0.008 3.962 3.960 0.015 0.000 0.280 290 G C 1.303 176.178 174.900 -0.042 0.000 1.225 290 G CA 2.169 47.234 45.100 -0.058 0.000 0.966 290 G HN 2.018 nan 8.290 nan 0.000 0.560 291 T N -0.139 114.394 114.554 -0.035 0.000 3.148 291 T HA 0.484 4.843 4.350 0.015 0.000 0.253 291 T C 2.072 176.719 174.700 -0.089 0.000 1.134 291 T CA 1.347 63.442 62.100 -0.009 0.000 1.051 291 T CB -0.402 68.499 68.868 0.054 0.000 0.959 291 T HN 2.729 nan 8.240 nan 0.000 0.525 292 G N 0.177 108.881 108.800 -0.160 0.000 2.796 292 G HA2 0.033 4.002 3.960 0.015 0.000 0.226 292 G HA3 0.033 4.002 3.960 0.015 0.000 0.226 292 G C 0.804 175.396 174.900 -0.514 0.000 1.381 292 G CA -0.400 44.527 45.100 -0.289 0.000 0.867 292 G HN 0.732 nan 8.290 nan 0.000 0.552 293 G N -1.055 107.188 108.800 -0.929 0.000 2.422 293 G HA2 0.049 4.018 3.960 0.015 0.000 0.218 293 G HA3 0.049 4.018 3.960 0.015 0.000 0.218 293 G C 1.285 175.592 174.900 -0.988 0.000 1.140 293 G CA 1.626 45.573 45.100 -1.921 0.000 0.775 293 G HN 0.688 nan 8.290 nan 0.000 0.545 294 E N 0.910 120.820 120.200 -0.484 0.000 2.427 294 E HA 0.032 4.391 4.350 0.015 0.000 0.196 294 E C 1.732 178.347 176.600 0.025 0.000 1.028 294 E CA 0.148 56.508 56.400 -0.066 0.000 0.864 294 E CB -0.183 29.489 29.700 -0.046 0.000 0.813 294 E HN 0.278 nan 8.360 nan 0.000 0.514 295 G N 0.721 109.473 108.800 -0.080 0.000 2.484 295 G HA2 0.142 4.111 3.960 0.015 0.000 0.235 295 G HA3 0.142 4.111 3.960 0.015 0.000 0.235 295 G C 1.179 176.048 174.900 -0.051 0.000 1.282 295 G CA 0.273 45.368 45.100 -0.009 0.000 0.857 295 G HN 0.142 nan 8.290 nan 0.000 0.571 296 A N 3.785 126.515 122.820 -0.150 0.000 1.917 296 A HA 0.007 4.337 4.320 0.015 0.000 0.219 296 A C -0.412 177.023 177.584 -0.248 0.000 1.182 296 A CA 1.331 53.181 52.037 -0.312 0.000 0.633 296 A CB -1.247 17.147 19.000 -1.010 0.000 0.819 296 A HN 0.576 nan 8.150 nan 0.000 0.448 300 Y N 1.853 122.135 120.300 -0.031 0.000 2.511 300 Y HA 0.664 5.223 4.550 0.015 0.000 0.279 300 Y C 1.636 177.588 175.900 0.087 0.000 1.157 300 Y CA 0.254 58.356 58.100 0.002 0.000 1.300 300 Y CB 0.071 38.547 38.460 0.027 0.000 1.052 300 Y HN 0.315 nan 8.280 nan 0.000 0.529 301 A N 0.722 123.672 122.820 0.216 0.000 2.425 301 A HA 0.103 4.432 4.320 0.015 0.000 0.242 301 A C 0.226 177.930 177.584 0.199 0.000 1.077 301 A CA -0.212 51.932 52.037 0.178 0.000 0.781 301 A CB -0.008 19.064 19.000 0.119 0.000 1.020 301 A HN 0.303 nan 8.150 nan 0.000 0.494 302 N N 1.424 120.164 118.700 0.066 0.000 2.817 302 N HA 0.217 4.966 4.740 0.015 0.000 0.234 302 N C -0.799 174.618 175.510 -0.155 0.000 1.066 302 N CA -0.094 52.827 53.050 -0.215 0.000 0.926 302 N CB 0.172 38.435 38.487 -0.372 0.000 1.176 302 N HN 0.656 nan 8.380 nan 0.000 0.506 303 E N 0.612 120.759 120.200 -0.088 0.000 2.248 303 E HA 0.433 4.792 4.350 0.015 0.000 0.272 303 E C 0.509 177.074 176.600 -0.058 0.000 1.008 303 E CA -0.666 55.718 56.400 -0.028 0.000 0.856 303 E CB 1.222 30.945 29.700 0.039 0.000 1.120 303 E HN 0.502 nan 8.360 nan 0.000 0.397 304 A N 2.230 125.028 122.820 -0.036 0.000 2.015 304 A HA -0.029 4.300 4.320 0.015 0.000 0.219 304 A C 0.762 178.327 177.584 -0.032 0.000 1.163 304 A CA 0.974 52.988 52.037 -0.039 0.000 0.646 304 A CB 0.132 19.118 19.000 -0.025 0.000 0.806 304 A HN 0.474 nan 8.150 nan 0.000 0.448 305 T N -0.148 114.395 114.554 -0.018 0.000 2.879 305 T HA 0.436 4.796 4.350 0.015 0.000 0.290 305 T C -0.514 174.176 174.700 -0.018 0.000 0.993 305 T CA -0.513 61.574 62.100 -0.022 0.000 0.975 305 T CB 1.777 70.633 68.868 -0.020 0.000 0.981 305 T HN -0.025 nan 8.240 nan 0.000 0.439 306 V N 3.811 123.709 119.914 -0.026 0.000 2.557 306 V HA 0.117 4.246 4.120 0.015 0.000 0.301 306 V C 0.676 176.737 176.094 -0.055 0.000 1.026 306 V CA 0.835 63.123 62.300 -0.021 0.000 1.137 306 V CB 0.690 32.497 31.823 -0.026 0.000 0.917 306 V HN 0.976 nan 8.190 nan 0.000 0.484 307 D N 2.541 122.909 120.400 -0.053 0.000 2.714 307 D HA 0.049 4.698 4.640 0.015 0.000 0.136 307 D C 1.165 177.312 176.300 -0.255 0.000 1.483 307 D CA 0.250 54.132 54.000 -0.197 0.000 1.530 307 D CB -0.127 40.562 40.800 -0.184 0.000 1.795 307 D HN 0.425 nan 8.370 nan 0.000 0.226 308 W N 2.130 123.413 121.300 -0.027 0.000 2.737 308 W HA 0.287 4.954 4.660 0.013 0.000 0.262 308 W C 0.972 177.456 176.519 -0.057 0.000 1.282 308 W CA -0.273 57.050 57.345 -0.038 0.000 1.386 308 W CB -0.199 29.244 29.460 -0.028 0.000 1.099 308 W HN 0.049 nan 8.180 nan 0.000 0.621 309 N N 1.969 120.759 118.700 0.151 0.000 2.412 309 N HA -0.118 4.631 4.740 0.015 0.000 0.254 309 N C -0.082 175.401 175.510 -0.045 0.000 1.232 309 N CA 0.917 54.002 53.050 0.060 0.000 0.880 309 N CB 0.509 39.055 38.487 0.099 0.000 1.076 309 N HN -0.006 nan 8.380 nan 0.000 0.458 310 N N 3.137 121.748 118.700 -0.148 0.000 2.381 310 N HA 0.285 5.034 4.740 0.015 0.000 0.257 310 N C -1.711 173.586 175.510 -0.355 0.000 1.409 310 N CA -0.141 52.773 53.050 -0.226 0.000 0.836 310 N CB 0.016 38.377 38.487 -0.209 0.000 1.384 310 N HN 0.491 nan 8.380 nan 0.000 0.490 311 L N 1.691 122.682 121.223 -0.387 0.000 2.409 311 L HA 0.652 5.001 4.340 0.015 0.000 0.272 311 L C -0.500 176.197 176.870 -0.289 0.000 0.980 311 L CA -0.846 53.713 54.840 -0.468 0.000 0.826 311 L CB 1.849 43.349 42.059 -0.933 0.000 1.268 311 L HN 0.044 nan 8.230 nan 0.000 0.407 312 I N 0.025 120.445 120.570 -0.250 0.000 3.074 312 I HA 0.556 4.735 4.170 0.015 0.000 0.310 312 I C -0.984 175.079 176.117 -0.089 0.000 1.153 312 I CA -1.114 60.048 61.300 -0.229 0.000 0.993 312 I CB 2.078 39.862 38.000 -0.360 0.000 1.237 312 I HN 0.345 nan 8.210 nan 0.000 0.443 313 L N 2.790 124.001 121.223 -0.021 0.000 2.397 313 L HA 0.353 4.702 4.340 0.015 0.000 0.271 313 L C 0.851 177.870 176.870 0.248 0.000 1.148 313 L CA -0.236 54.654 54.840 0.083 0.000 0.825 313 L CB 1.246 43.392 42.059 0.144 0.000 1.117 313 L HN 0.883 nan 8.230 nan 0.000 0.456 314 S N 0.581 116.351 115.700 0.116 0.000 2.645 314 S HA 0.109 4.588 4.470 0.015 0.000 0.266 314 S C 0.790 175.266 174.600 -0.207 0.000 1.258 314 S CA -0.614 57.478 58.200 -0.179 0.000 0.990 314 S CB 1.448 64.467 63.200 -0.301 0.000 0.967 314 S HN 0.755 nan 8.310 nan 0.000 0.556 315 E N 0.539 120.153 120.200 -0.976 0.000 2.150 315 E HA -0.197 4.162 4.350 0.015 0.000 0.193 315 E C 0.830 177.277 176.600 -0.256 0.000 0.985 315 E CA 1.573 57.490 56.400 -0.804 0.000 0.814 315 E CB -0.357 28.600 29.700 -1.238 0.000 0.752 315 E HN 0.807 nan 8.360 nan 0.000 0.466 316 D N 0.043 120.351 120.400 -0.155 0.000 2.104 316 D HA -0.198 4.451 4.640 0.015 0.000 0.194 316 D C 1.527 177.869 176.300 0.070 0.000 0.994 316 D CA 1.199 55.206 54.000 0.011 0.000 0.830 316 D CB -0.347 40.519 40.800 0.111 0.000 0.959 316 D HN 0.199 nan 8.370 nan 0.000 0.452 317 F N 0.975 120.928 119.950 0.006 0.000 2.113 317 F HA -0.037 4.500 4.527 0.016 0.000 0.297 317 F C 1.884 177.711 175.800 0.045 0.000 1.103 317 F CA 1.113 59.137 58.000 0.040 0.000 1.248 317 F CB -0.256 38.776 39.000 0.053 0.000 0.999 317 F HN -0.094 nan 8.300 nan 0.000 0.475 318 L N 0.064 121.305 121.223 0.031 0.000 2.046 318 L HA -0.265 4.084 4.340 0.015 0.000 0.208 318 L C 2.223 179.054 176.870 -0.065 0.000 1.077 318 L CA 1.314 56.152 54.840 -0.004 0.000 0.747 318 L CB -0.938 41.253 42.059 0.220 0.000 0.896 318 L HN 0.171 nan 8.230 nan 0.000 0.432 319 N N 0.221 118.894 118.700 -0.045 0.000 2.120 319 N HA -0.190 4.559 4.740 0.015 0.000 0.188 319 N C 1.740 177.205 175.510 -0.075 0.000 1.024 319 N CA 1.118 54.146 53.050 -0.036 0.000 0.852 319 N CB -0.409 38.061 38.487 -0.029 0.000 1.003 319 N HN 0.154 nan 8.380 nan 0.000 0.424 320 L N 0.545 121.686 121.223 -0.136 0.000 2.017 320 L HA -0.046 4.303 4.340 0.015 0.000 0.208 320 L C 1.980 178.721 176.870 -0.215 0.000 1.073 320 L CA 1.356 56.104 54.840 -0.154 0.000 0.745 320 L CB -0.845 41.118 42.059 -0.160 0.000 0.894 320 L HN 0.086 nan 8.230 nan 0.000 0.432 321 L N 0.062 121.040 121.223 -0.408 0.000 2.131 321 L HA -0.152 4.197 4.340 0.015 0.000 0.210 321 L C 2.022 178.850 176.870 -0.071 0.000 1.092 321 L CA 1.482 56.085 54.840 -0.394 0.000 0.759 321 L CB -0.921 40.736 42.059 -0.669 0.000 0.903 321 L HN 0.389 nan 8.230 nan 0.000 0.435 322 N N -0.163 118.564 118.700 0.045 0.000 2.550 322 N HA -0.123 4.626 4.740 0.015 0.000 0.186 322 N C 1.412 176.964 175.510 0.070 0.000 1.110 322 N CA 0.512 53.645 53.050 0.140 0.000 0.912 322 N CB -0.026 38.514 38.487 0.087 0.000 0.968 322 N HN 0.541 nan 8.380 nan 0.000 0.448 323 E N -0.031 120.185 120.200 0.026 0.000 2.265 323 E HA -0.116 4.244 4.350 0.015 0.000 0.196 323 E C -0.180 176.446 176.600 0.042 0.000 0.996 323 E CA 0.705 57.118 56.400 0.022 0.000 0.832 323 E CB 0.125 29.826 29.700 0.002 0.000 0.756 323 E HN 0.192 nan 8.360 nan 0.000 0.491 324 D N -0.764 119.682 120.400 0.077 0.000 2.421 324 D HA 0.109 4.759 4.640 0.015 0.000 0.254 324 D C -2.196 174.220 176.300 0.193 0.000 1.238 324 D CA -2.503 51.556 54.000 0.099 0.000 0.919 324 D CB 1.355 42.199 40.800 0.074 0.000 1.152 324 D HN -0.260 nan 8.370 nan 0.000 0.552 325 P HA -0.052 nan 4.420 nan 0.000 0.230 325 P C 0.761 178.099 177.300 0.063 0.000 1.158 325 P CA 0.595 63.704 63.100 0.015 0.000 0.769 325 P CB 0.356 32.033 31.700 -0.038 0.000 0.807 326 K N -0.596 119.880 120.400 0.127 0.000 2.404 326 K HA 0.058 4.387 4.320 0.015 0.000 0.194 326 K C 0.406 177.169 176.600 0.271 0.000 1.023 326 K CA 0.046 56.431 56.287 0.163 0.000 1.094 326 K CB -0.455 32.105 32.500 0.101 0.000 0.841 326 K HN 0.198 nan 8.250 nan 0.000 0.523 327 D N 1.580 122.145 120.400 0.276 0.000 2.401 327 D HA -0.058 4.591 4.640 0.015 0.000 0.254 327 D C 1.070 177.446 176.300 0.126 0.000 1.192 327 D CA 0.061 54.165 54.000 0.174 0.000 0.885 327 D CB 1.498 42.306 40.800 0.014 0.000 1.147 327 D HN -0.219 nan 8.370 nan 0.000 0.478 328 V N 5.626 125.485 119.914 -0.091 0.000 2.594 328 V HA -0.208 3.921 4.120 0.015 0.000 0.253 328 V C 2.156 178.155 176.094 -0.159 0.000 1.069 328 V CA 1.670 63.761 62.300 -0.347 0.000 1.082 328 V CB -0.266 31.009 31.823 -0.913 0.000 0.680 328 V HN 0.521 nan 8.190 nan 0.000 0.469 329 R N -1.053 119.335 120.500 -0.187 0.000 2.285 329 R HA -0.064 4.285 4.340 0.015 0.000 0.213 329 R C 1.998 178.243 176.300 -0.091 0.000 1.068 329 R CA 0.809 56.849 56.100 -0.100 0.000 1.004 329 R CB -0.365 29.869 30.300 -0.109 0.000 0.873 329 R HN 0.647 nan 8.270 nan 0.000 0.467 330 H N -0.568 118.503 119.070 0.002 0.000 2.489 330 H HA -0.119 4.447 4.556 0.015 0.000 0.295 330 H C 1.793 177.133 175.328 0.019 0.000 1.082 330 H CA 1.089 57.148 56.048 0.019 0.000 1.295 330 H CB -0.017 29.754 29.762 0.015 0.000 1.380 330 H HN 0.291 nan 8.280 nan 0.000 0.548 331 C N 0.463 119.827 119.300 0.108 0.000 2.449 331 C HA -0.011 4.459 4.460 0.015 0.000 0.283 331 C C 2.554 177.550 174.990 0.009 0.000 1.453 331 C CA 0.216 59.273 59.018 0.066 0.000 1.779 331 C CB -1.090 26.688 27.740 0.063 0.000 1.779 331 C HN 0.408 nan 8.230 nan 0.000 0.546 332 L N 0.786 121.988 121.223 -0.034 0.000 2.592 332 L HA 0.077 4.426 4.340 0.015 0.000 0.227 332 L C 1.109 177.933 176.870 -0.078 0.000 1.127 332 L CA 0.408 55.158 54.840 -0.151 0.000 0.884 332 L CB -0.387 41.487 42.059 -0.308 0.000 1.065 332 L HN 0.407 nan 8.230 nan 0.000 0.457 333 T N -1.944 112.629 114.554 0.031 0.000 2.758 333 T HA 0.502 4.862 4.350 0.015 0.000 0.285 333 T C -0.270 174.486 174.700 0.094 0.000 0.981 333 T CA -0.779 61.377 62.100 0.092 0.000 0.965 333 T CB 1.982 70.956 68.868 0.177 0.000 0.927 333 T HN -0.125 nan 8.240 nan 0.000 0.448 334 K N 2.502 122.969 120.400 0.111 0.000 2.426 334 K HA 0.411 4.740 4.320 0.015 0.000 0.251 334 K C -0.359 176.335 176.600 0.156 0.000 0.941 334 K CA -0.742 55.603 56.287 0.097 0.000 0.808 334 K CB 3.100 35.627 32.500 0.045 0.000 1.265 334 K HN 0.846 nan 8.250 nan 0.000 0.432 335 E N 0.922 121.177 120.200 0.091 0.000 2.374 335 E HA 0.053 4.413 4.350 0.015 0.000 0.260 335 E C -0.417 176.164 176.600 -0.032 0.000 1.101 335 E CA -0.098 56.356 56.400 0.090 0.000 0.907 335 E CB 0.996 30.728 29.700 0.053 0.000 1.014 335 E HN 0.470 nan 8.360 nan 0.000 0.427 336 S N 1.661 117.325 115.700 -0.061 0.000 2.563 336 S HA -0.074 4.405 4.470 0.015 0.000 0.294 336 S C 1.266 175.712 174.600 -0.256 0.000 1.279 336 S CA 0.052 58.022 58.200 -0.383 0.000 1.069 336 S CB 0.505 63.619 63.200 -0.144 0.000 0.828 336 S HN 0.479 nan 8.310 nan 0.000 0.497 337 V N 4.738 124.464 119.914 -0.313 0.000 2.809 337 V HA 0.173 4.302 4.120 0.015 0.000 0.256 337 V C 0.846 176.868 176.094 -0.121 0.000 1.080 337 V CA 0.922 63.118 62.300 -0.174 0.000 1.102 337 V CB -0.841 30.888 31.823 -0.157 0.000 0.705 337 V HN 0.758 nan 8.190 nan 0.000 0.475 338 I N 2.239 122.727 120.570 -0.138 0.000 2.347 338 I HA 0.243 4.423 4.170 0.015 0.000 0.294 338 I C 0.461 176.531 176.117 -0.077 0.000 1.090 338 I CA -0.054 61.193 61.300 -0.089 0.000 1.314 338 I CB 0.275 38.225 38.000 -0.083 0.000 1.423 338 I HN 0.188 nan 8.210 nan 0.000 0.503 339 E N 6.495 126.673 120.200 -0.036 0.000 2.392 339 E HA 0.034 4.393 4.350 0.015 0.000 0.264 339 E C 0.144 176.737 176.600 -0.012 0.000 1.024 339 E CA 0.167 56.571 56.400 0.008 0.000 0.903 339 E CB 0.435 30.174 29.700 0.065 0.000 0.963 339 E HN 0.486 nan 8.360 nan 0.000 0.432 340 N N 1.690 120.363 118.700 -0.044 0.000 2.758 340 N HA -0.209 4.540 4.740 0.015 0.000 0.248 340 N C -0.506 174.945 175.510 -0.098 0.000 1.076 340 N CA 0.399 53.417 53.050 -0.052 0.000 0.696 340 N CB -1.551 36.968 38.487 0.053 0.000 0.979 340 N HN 0.430 nan 8.380 nan 0.000 0.550 341 N N 1.166 119.771 118.700 -0.159 0.000 2.416 341 N HA 0.080 4.829 4.740 0.015 0.000 0.265 341 N C 1.211 176.662 175.510 -0.098 0.000 1.195 341 N CA 0.604 53.590 53.050 -0.107 0.000 0.943 341 N CB 0.567 38.996 38.487 -0.098 0.000 1.115 341 N HN 0.330 nan 8.380 nan 0.000 0.481 342 T N -0.387 114.128 114.554 -0.066 0.000 3.148 342 T HA 0.096 4.455 4.350 0.015 0.000 0.253 342 T C 1.526 176.195 174.700 -0.052 0.000 1.134 342 T CA 0.361 62.428 62.100 -0.056 0.000 1.051 342 T CB -0.086 68.758 68.868 -0.039 0.000 0.959 342 T HN 0.375 nan 8.240 nan 0.000 0.525 343 G N 0.859 109.629 108.800 -0.051 0.000 2.920 343 G HA2 0.361 4.330 3.960 0.015 0.000 0.208 343 G HA3 0.361 4.330 3.960 0.015 0.000 0.208 343 G C 0.311 175.177 174.900 -0.055 0.000 1.159 343 G CA -0.241 44.832 45.100 -0.045 0.000 0.784 343 G HN 0.487 nan 8.290 nan 0.000 0.535 344 L N 0.429 121.606 121.223 -0.077 0.000 2.344 344 L HA 0.387 4.736 4.340 0.015 0.000 0.272 344 L C -2.061 174.745 176.870 -0.108 0.000 1.035 344 L CA -2.220 52.549 54.840 -0.118 0.000 0.807 344 L CB 1.783 43.739 42.059 -0.171 0.000 1.237 344 L HN -0.153 nan 8.230 nan 0.000 0.442 345 P HA -0.031 nan 4.420 nan 0.000 0.265 345 P C 0.120 177.370 177.300 -0.085 0.000 1.187 345 P CA 0.084 63.154 63.100 -0.049 0.000 0.766 345 P CB 0.770 32.485 31.700 0.025 0.000 0.820 346 A N 4.077 126.876 122.820 -0.035 0.000 1.917 346 A HA -0.234 4.095 4.320 0.015 0.000 0.219 346 A C 2.100 179.656 177.584 -0.047 0.000 1.182 346 A CA 2.260 54.275 52.037 -0.037 0.000 0.633 346 A CB -1.575 17.427 19.000 0.002 0.000 0.819 346 A HN 0.574 nan 8.150 nan 0.000 0.448 347 A N -0.946 121.878 122.820 0.006 0.000 2.121 347 A HA 0.442 4.771 4.320 0.015 0.000 0.218 347 A C 1.465 178.924 177.584 -0.208 0.000 1.154 347 A CA 1.327 53.392 52.037 0.047 0.000 0.679 347 A CB -0.740 18.421 19.000 0.267 0.000 0.795 347 A HN 1.037 nan 8.150 nan 0.000 0.458 351 E N 1.658 121.785 120.200 -0.122 0.000 2.349 351 E HA 0.210 4.569 4.350 0.015 0.000 0.262 351 E C 0.373 176.955 176.600 -0.030 0.000 1.088 351 E CA -0.457 55.876 56.400 -0.113 0.000 0.899 351 E CB 1.587 31.064 29.700 -0.371 0.000 1.044 351 E HN 0.179 nan 8.360 nan 0.000 0.420 352 K N 1.406 121.843 120.400 0.062 0.000 2.480 352 K HA 0.074 4.404 4.320 0.015 0.000 0.241 352 K C 0.901 177.580 176.600 0.131 0.000 1.261 352 K CA -0.023 56.334 56.287 0.116 0.000 1.193 352 K CB -0.305 32.274 32.500 0.133 0.000 1.598 352 K HN 0.224 nan 8.250 nan 0.000 0.278 353 V N -2.039 117.908 119.914 0.055 0.000 3.596 353 V HA 0.148 4.277 4.120 0.015 0.000 0.289 353 V C -0.077 175.902 176.094 -0.193 0.000 1.336 353 V CA -0.245 62.025 62.300 -0.049 0.000 1.137 353 V CB -0.915 30.767 31.823 -0.235 0.000 0.966 353 V HN 0.216 nan 8.190 nan 0.000 0.428 354 Y N 0.933 121.237 120.300 0.006 0.000 2.326 354 Y HA 0.660 5.219 4.550 0.015 0.000 0.337 354 Y C -0.039 175.842 175.900 -0.032 0.000 1.023 354 Y CA -1.178 56.923 58.100 0.002 0.000 1.143 354 Y CB 1.636 40.088 38.460 -0.013 0.000 1.183 354 Y HN 0.166 nan 8.280 nan 0.000 0.485 355 L N 3.566 124.806 121.223 0.029 0.000 2.290 355 L HA 0.548 4.897 4.340 0.015 0.000 0.284 355 L C 0.561 177.291 176.870 -0.234 0.000 1.078 355 L CA 0.158 54.889 54.840 -0.182 0.000 0.815 355 L CB 0.939 42.762 42.059 -0.394 0.000 1.162 355 L HN 0.766 nan 8.230 nan 0.000 0.435 356 A N 4.764 127.411 122.820 -0.288 0.000 2.610 356 A HA 0.214 4.544 4.320 0.015 0.000 0.286 356 A C 1.509 178.824 177.584 -0.448 0.000 1.306 356 A CA -0.224 51.658 52.037 -0.258 0.000 0.942 356 A CB -0.508 18.404 19.000 -0.145 0.000 1.112 356 A HN 0.872 nan 8.150 nan 0.000 0.527 357 K N -0.560 119.343 120.400 -0.828 0.000 2.211 357 K HA -0.018 4.311 4.320 0.015 0.000 0.203 357 K C -0.732 175.395 176.600 -0.789 0.000 1.050 357 K CA 1.005 56.573 56.287 -1.199 0.000 0.945 357 K CB -0.063 31.281 32.500 -1.926 0.000 0.732 357 K HN 0.551 nan 8.250 nan 0.000 0.451 358 F N 0.482 120.427 119.950 -0.009 0.000 2.542 358 F HA 0.238 4.775 4.527 0.017 0.000 0.323 358 F C -1.960 173.870 175.800 0.050 0.000 1.411 358 F CA -2.533 55.521 58.000 0.090 0.000 1.124 358 F CB 1.104 40.159 39.000 0.092 0.000 1.331 358 F HN -0.107 nan 8.300 nan 0.000 0.560 359 P HA 0.214 nan 4.420 nan 0.000 0.249 359 P C 0.628 177.978 177.300 0.083 0.000 1.229 359 P CA 0.677 63.827 63.100 0.084 0.000 0.788 359 P CB 0.927 32.654 31.700 0.046 0.000 1.072 360 G N 1.308 110.174 108.800 0.110 0.000 2.707 360 G HA2 -0.203 3.766 3.960 0.015 0.000 0.686 360 G HA3 -0.203 3.766 3.960 0.015 0.000 0.686 360 G C 0.500 175.428 174.900 0.046 0.000 1.315 360 G CA -0.329 44.812 45.100 0.068 0.000 0.832 360 G HN 0.070 nan 8.290 nan 0.000 0.573 361 K N -0.583 119.832 120.400 0.023 0.000 2.211 361 K HA -0.049 4.280 4.320 0.015 0.000 0.203 361 K C 2.427 179.035 176.600 0.014 0.000 1.050 361 K CA 1.885 58.180 56.287 0.014 0.000 0.945 361 K CB -0.105 32.401 32.500 0.010 0.000 0.732 361 K HN 0.835 nan 8.250 nan 0.000 0.451 362 T N -3.482 111.081 114.554 0.015 0.000 3.054 362 T HA 0.273 4.633 4.350 0.015 0.000 0.255 362 T C 1.251 175.959 174.700 0.013 0.000 1.035 362 T CA 0.313 62.421 62.100 0.013 0.000 0.941 362 T CB 0.756 69.630 68.868 0.011 0.000 1.026 362 T HN 0.319 nan 8.240 nan 0.000 0.533 363 G N 2.657 111.468 108.800 0.019 0.000 2.176 363 G HA2 -0.251 3.718 3.960 0.015 0.000 0.253 363 G HA3 -0.251 3.718 3.960 0.015 0.000 0.253 363 G C 0.319 175.229 174.900 0.016 0.000 0.979 363 G CA 0.469 45.581 45.100 0.020 0.000 0.641 363 G HN 0.792 nan 8.290 nan 0.000 0.530 364 D N -0.651 119.758 120.400 0.015 0.000 2.562 364 D HA 0.354 5.003 4.640 0.015 0.000 0.246 364 D C -0.176 176.131 176.300 0.012 0.000 1.347 364 D CA 0.281 54.287 54.000 0.011 0.000 0.800 364 D CB 0.412 41.215 40.800 0.005 0.000 1.111 364 D HN 0.124 nan 8.370 nan 0.000 0.508 365 D N 0.563 120.972 120.400 0.015 0.000 2.330 365 D HA 0.276 4.926 4.640 0.015 0.000 0.249 365 D C -2.064 174.245 176.300 0.015 0.000 1.306 365 D CA -1.833 52.172 54.000 0.008 0.000 0.956 365 D CB 2.126 42.925 40.800 -0.003 0.000 1.261 365 D HN -0.246 nan 8.370 nan 0.000 0.544 366 P HA -0.124 nan 4.420 nan 0.000 0.218 366 P C 0.967 178.280 177.300 0.022 0.000 1.146 366 P CA 1.015 64.144 63.100 0.047 0.000 0.813 366 P CB 0.315 32.046 31.700 0.052 0.000 0.778 367 K N -0.961 119.424 120.400 -0.024 0.000 2.360 367 K HA -0.074 4.255 4.320 0.015 0.000 0.201 367 K C 1.679 178.259 176.600 -0.033 0.000 1.046 367 K CA 1.710 57.968 56.287 -0.049 0.000 0.945 367 K CB -0.627 31.820 32.500 -0.089 0.000 0.750 367 K HN 0.337 nan 8.250 nan 0.000 0.464 368 T N -2.479 112.062 114.554 -0.021 0.000 3.081 368 T HA 0.004 4.363 4.350 0.015 0.000 0.250 368 T C 0.509 175.193 174.700 -0.027 0.000 1.100 368 T CA -0.313 61.764 62.100 -0.040 0.000 1.038 368 T CB -0.247 68.601 68.868 -0.034 0.000 0.962 368 T HN 0.006 nan 8.240 nan 0.000 0.516 369 N N 2.293 121.014 118.700 0.036 0.000 2.454 369 N HA 0.131 4.881 4.740 0.015 0.000 0.260 369 N C -0.179 175.353 175.510 0.036 0.000 1.218 369 N CA -0.206 52.895 53.050 0.086 0.000 0.904 369 N CB 0.318 38.941 38.487 0.227 0.000 1.065 369 N HN 0.201 nan 8.380 nan 0.000 0.462 370 N N 1.616 120.292 118.700 -0.039 0.000 2.326 370 N HA 0.173 4.922 4.740 0.015 0.000 0.239 370 N C -0.527 174.903 175.510 -0.133 0.000 1.301 370 N CA 0.268 53.239 53.050 -0.131 0.000 0.909 370 N CB 0.432 38.752 38.487 -0.278 0.000 1.156 370 N HN 0.409 nan 8.380 nan 0.000 0.462 371 I N 0.620 121.015 120.570 -0.291 0.000 2.388 371 I HA 0.166 4.345 4.170 0.015 0.000 0.281 371 I C -0.117 175.639 176.117 -0.602 0.000 1.046 371 I CA -0.681 60.257 61.300 -0.603 0.000 1.187 371 I CB 0.931 38.542 38.000 -0.649 0.000 1.351 371 I HN 0.294 nan 8.210 nan 0.000 0.472 372 C N 7.274 126.282 119.300 -0.487 0.000 2.555 372 C HA 0.263 4.732 4.460 0.015 0.000 0.385 372 C C 1.804 176.508 174.990 -0.476 0.000 1.296 372 C CA -0.354 58.450 59.018 -0.357 0.000 1.757 372 C CB -0.496 27.177 27.740 -0.113 0.000 2.445 372 C HN 0.699 nan 8.230 nan 0.000 0.571 373 I N 5.012 125.251 120.570 -0.552 0.000 2.494 373 I HA 0.260 4.440 4.170 0.015 0.000 0.250 373 I C 0.833 176.826 176.117 -0.208 0.000 1.112 373 I CA 1.134 62.100 61.300 -0.556 0.000 1.438 373 I CB -0.670 36.828 38.000 -0.837 0.000 1.111 373 I HN 0.675 nan 8.210 nan 0.000 0.431 374 I N 0.608 121.115 120.570 -0.105 0.000 2.775 374 I HA 0.315 4.494 4.170 0.015 0.000 0.295 374 I C -0.889 175.220 176.117 -0.014 0.000 1.287 374 I CA -0.634 60.660 61.300 -0.009 0.000 1.029 374 I CB 2.024 40.039 38.000 0.026 0.000 1.282 374 I HN 0.123 nan 8.210 nan 0.000 0.426 375 R N 4.993 125.498 120.500 0.010 0.000 2.888 375 R HA 0.461 4.810 4.340 0.015 0.000 0.264 375 R C -0.338 175.951 176.300 -0.018 0.000 1.045 375 R CA -0.866 55.223 56.100 -0.018 0.000 0.962 375 R CB 1.168 31.477 30.300 0.017 0.000 1.210 375 R HN 0.534 nan 8.270 nan 0.000 0.479 376 L N 1.173 122.355 121.223 -0.068 0.000 2.079 376 L HA -0.088 4.261 4.340 0.015 0.000 0.210 376 L C 1.899 178.818 176.870 0.081 0.000 1.081 376 L CA 2.060 56.891 54.840 -0.014 0.000 0.752 376 L CB -0.524 41.505 42.059 -0.050 0.000 0.896 376 L HN 0.863 nan 8.230 nan 0.000 0.433 377 S N -0.737 114.978 115.700 0.026 0.000 2.383 377 S HA -0.266 4.213 4.470 0.015 0.000 0.229 377 S C 1.888 176.583 174.600 0.157 0.000 1.030 377 S CA 1.518 59.766 58.200 0.080 0.000 1.002 377 S CB -0.313 62.963 63.200 0.126 0.000 0.829 377 S HN 0.610 nan 8.310 nan 0.000 0.467 378 E N 0.702 120.987 120.200 0.142 0.000 2.110 378 E HA -0.128 4.231 4.350 0.015 0.000 0.193 378 E C 1.889 178.564 176.600 0.125 0.000 0.988 378 E CA 1.137 57.625 56.400 0.147 0.000 0.804 378 E CB -0.010 29.773 29.700 0.138 0.000 0.745 378 E HN 0.317 nan 8.360 nan 0.000 0.458 379 V N 0.480 120.451 119.914 0.094 0.000 2.343 379 V HA -0.253 3.876 4.120 0.015 0.000 0.247 379 V C 1.978 178.059 176.094 -0.023 0.000 1.051 379 V CA 1.823 64.133 62.300 0.016 0.000 1.036 379 V CB -0.755 31.043 31.823 -0.040 0.000 0.654 379 V HN 0.342 nan 8.190 nan 0.000 0.451 380 Y N 0.018 120.261 120.300 -0.095 0.000 2.181 380 Y HA -0.176 4.383 4.550 0.015 0.000 0.288 380 Y C 2.271 178.193 175.900 0.037 0.000 1.146 380 Y CA 1.536 59.572 58.100 -0.106 0.000 1.164 380 Y CB -0.524 37.912 38.460 -0.040 0.000 0.982 380 Y HN 0.144 nan 8.280 nan 0.000 0.515 381 L N -0.492 120.873 121.223 0.237 0.000 2.093 381 L HA -0.238 4.111 4.340 0.015 0.000 0.208 381 L C 2.032 179.018 176.870 0.194 0.000 1.085 381 L CA 1.074 56.046 54.840 0.219 0.000 0.755 381 L CB -0.538 41.640 42.059 0.199 0.000 0.904 381 L HN 0.206 nan 8.230 nan 0.000 0.435 382 N N 0.398 119.188 118.700 0.151 0.000 2.084 382 N HA -0.166 4.583 4.740 0.015 0.000 0.190 382 N C 1.895 177.502 175.510 0.162 0.000 1.030 382 N CA 1.609 54.746 53.050 0.146 0.000 0.849 382 N CB -0.414 38.134 38.487 0.102 0.000 1.012 382 N HN 0.321 nan 8.380 nan 0.000 0.423 383 A N 0.879 123.748 122.820 0.081 0.000 1.902 383 A HA 0.002 4.331 4.320 0.015 0.000 0.217 383 A C 2.358 180.194 177.584 0.420 0.000 1.181 383 A CA 2.053 54.161 52.037 0.118 0.000 0.623 383 A CB -0.967 17.865 19.000 -0.279 0.000 0.818 383 A HN 0.322 nan 8.150 nan 0.000 0.443 384 A N -0.442 122.614 122.820 0.394 0.000 1.877 384 A HA -0.211 4.119 4.320 0.015 0.000 0.216 384 A C 2.071 179.890 177.584 0.392 0.000 1.186 384 A CA 1.913 54.244 52.037 0.491 0.000 0.620 384 A CB -0.569 18.712 19.000 0.467 0.000 0.822 384 A HN 0.684 nan 8.150 nan 0.000 0.443 385 E N -0.316 120.037 120.200 0.254 0.000 2.047 385 E HA -0.083 4.276 4.350 0.015 0.000 0.191 385 E C 2.160 178.807 176.600 0.078 0.000 0.987 385 E CA 0.948 57.419 56.400 0.118 0.000 0.799 385 E CB -0.255 29.518 29.700 0.122 0.000 0.752 385 E HN 0.519 nan 8.360 nan 0.000 0.449 386 A N 0.753 123.702 122.820 0.214 0.000 1.933 386 A HA -0.095 4.234 4.320 0.015 0.000 0.218 386 A C 2.371 180.026 177.584 0.118 0.000 1.175 386 A CA 1.735 53.921 52.037 0.248 0.000 0.628 386 A CB -1.138 18.105 19.000 0.405 0.000 0.814 386 A HN 0.455 nan 8.150 nan 0.000 0.444 387 G N -0.236 108.685 108.800 0.201 0.000 2.404 387 G HA2 -0.127 3.842 3.960 0.015 0.000 0.215 387 G HA3 -0.127 3.842 3.960 0.015 0.000 0.215 387 G C 1.490 176.369 174.900 -0.035 0.000 1.174 387 G CA 1.148 46.232 45.100 -0.026 0.000 0.780 387 G HN 0.460 nan 8.290 nan 0.000 0.537 388 L N 0.525 121.748 121.223 0.000 0.000 2.046 388 L HA 0.028 4.377 4.340 0.015 0.000 0.208 388 L C 2.615 179.340 176.870 -0.241 0.000 1.077 388 L CA 1.811 56.546 54.840 -0.176 0.000 0.747 388 L CB -0.297 41.475 42.059 -0.478 0.000 0.896 388 L HN -0.023 nan 8.230 nan 0.000 0.432 389 K N 0.436 120.628 120.400 -0.346 0.000 2.097 389 K HA -0.169 4.160 4.320 0.015 0.000 0.205 389 K C 1.964 178.317 176.600 -0.411 0.000 1.050 389 K CA 1.715 57.662 56.287 -0.567 0.000 0.938 389 K CB -0.337 31.383 32.500 -1.300 0.000 0.718 389 K HN 0.600 nan 8.250 nan 0.000 0.442 390 K N -0.594 119.651 120.400 -0.258 0.000 2.365 390 K HA -0.002 4.327 4.320 0.015 0.000 0.197 390 K C 1.068 177.620 176.600 -0.080 0.000 1.042 390 K CA 1.163 57.402 56.287 -0.079 0.000 0.987 390 K CB 0.089 32.582 32.500 -0.011 0.000 0.779 390 K HN 0.104 nan 8.250 nan 0.000 0.484 391 G N 1.360 110.098 108.800 -0.104 0.000 2.159 391 G HA2 -0.284 3.686 3.960 0.015 0.000 0.256 391 G HA3 -0.284 3.686 3.960 0.015 0.000 0.256 391 G C 0.168 175.031 174.900 -0.062 0.000 0.977 391 G CA 0.733 45.789 45.100 -0.072 0.000 0.652 391 G HN 0.710 nan 8.290 nan 0.000 0.531 392 T N -3.403 111.095 114.554 -0.093 0.000 2.865 392 T HA 0.583 4.942 4.350 0.015 0.000 0.294 392 T C -0.062 174.539 174.700 -0.165 0.000 1.119 392 T CA 0.346 62.387 62.100 -0.098 0.000 1.007 392 T CB 2.102 70.918 68.868 -0.087 0.000 1.225 392 T HN 0.478 nan 8.240 nan 0.000 0.515 393 D N 0.036 120.358 120.400 -0.130 0.000 2.837 393 D HA -0.133 4.516 4.640 0.015 0.000 0.230 393 D C 1.061 177.318 176.300 -0.071 0.000 1.152 393 D CA 0.300 54.224 54.000 -0.127 0.000 0.736 393 D CB -0.734 39.910 40.800 -0.260 0.000 1.084 393 D HN 0.482 nan 8.370 nan 0.000 0.429 394 I N 0.513 121.070 120.570 -0.022 0.000 2.179 394 I HA -0.207 3.972 4.170 0.015 0.000 0.242 394 I C 2.616 178.733 176.117 0.000 0.000 1.088 394 I CA 1.366 62.708 61.300 0.070 0.000 1.357 394 I CB -0.639 37.418 38.000 0.094 0.000 1.051 394 I HN 0.206 nan 8.210 nan 0.000 0.409 395 E N 0.833 121.002 120.200 -0.052 0.000 2.077 395 E HA -0.278 4.082 4.350 0.015 0.000 0.193 395 E C 2.160 178.643 176.600 -0.195 0.000 0.989 395 E CA 1.472 57.800 56.400 -0.120 0.000 0.800 395 E CB 0.011 29.661 29.700 -0.083 0.000 0.746 395 E HN 0.472 nan 8.360 nan 0.000 0.452 396 E N -0.161 119.942 120.200 -0.162 0.000 2.051 396 E HA -0.222 4.137 4.350 0.015 0.000 0.192 396 E C 1.950 178.277 176.600 -0.455 0.000 0.991 396 E CA 1.065 57.293 56.400 -0.287 0.000 0.799 396 E CB -0.159 29.474 29.700 -0.112 0.000 0.748 396 E HN 0.324 nan 8.360 nan 0.000 0.449 397 A N 1.326 124.081 122.820 -0.108 0.000 1.908 397 A HA -0.297 4.033 4.320 0.015 0.000 0.218 397 A C 2.189 179.652 177.584 -0.203 0.000 1.181 397 A CA 1.943 54.047 52.037 0.112 0.000 0.627 397 A CB -0.824 18.401 19.000 0.375 0.000 0.818 397 A HN 0.518 nan 8.150 nan 0.000 0.445 398 Q N -0.392 118.980 119.800 -0.713 0.000 2.124 398 Q HA -0.105 4.244 4.340 0.015 0.000 0.202 398 Q C 1.979 177.666 176.000 -0.522 0.000 0.977 398 Q CA 1.879 56.924 55.803 -1.263 0.000 0.850 398 Q CB -0.671 27.358 28.738 -1.182 0.000 0.901 398 Q HN 0.505 nan 8.270 nan 0.000 0.429 399 G N -0.156 108.414 108.800 -0.382 0.000 2.442 399 G HA2 -0.260 3.709 3.960 0.015 0.000 0.219 399 G HA3 -0.260 3.709 3.960 0.015 0.000 0.219 399 G C 0.797 175.662 174.900 -0.059 0.000 1.141 399 G CA 0.912 45.868 45.100 -0.240 0.000 0.763 399 G HN 0.393 nan 8.290 nan 0.000 0.554 400 Y N -0.101 120.227 120.300 0.045 0.000 2.242 400 Y HA 0.058 4.617 4.550 0.016 0.000 0.291 400 Y C 2.546 178.566 175.900 0.200 0.000 1.137 400 Y CA 0.239 58.459 58.100 0.199 0.000 1.181 400 Y CB -0.972 37.572 38.460 0.140 0.000 0.989 400 Y HN 0.173 nan 8.280 nan 0.000 0.527 401 L N 0.665 122.037 121.223 0.249 0.000 2.012 401 L HA -0.218 4.131 4.340 0.015 0.000 0.210 401 L C 1.790 178.734 176.870 0.124 0.000 1.073 401 L CA 1.840 56.800 54.840 0.200 0.000 0.748 401 L CB -0.861 41.324 42.059 0.210 0.000 0.891 401 L HN 0.102 nan 8.230 nan 0.000 0.431 402 N N -0.146 118.586 118.700 0.053 0.000 2.309 402 N HA -0.160 4.590 4.740 0.015 0.000 0.182 402 N C 1.444 176.986 175.510 0.053 0.000 1.018 402 N CA 1.204 54.273 53.050 0.032 0.000 0.876 402 N CB -0.383 38.093 38.487 -0.019 0.000 0.972 402 N HN 0.444 nan 8.380 nan 0.000 0.434 403 D N 0.581 121.041 120.400 0.099 0.000 2.178 403 D HA -0.091 4.558 4.640 0.015 0.000 0.201 403 D C 1.806 178.093 176.300 -0.022 0.000 0.980 403 D CA 0.557 54.590 54.000 0.055 0.000 0.842 403 D CB 0.184 41.058 40.800 0.124 0.000 0.948 403 D HN 0.200 nan 8.370 nan 0.000 0.472 404 I N 0.762 121.345 120.570 0.021 0.000 2.270 404 I HA -0.116 4.063 4.170 0.015 0.000 0.239 404 I C 2.642 178.778 176.117 0.032 0.000 1.080 404 I CA 0.490 61.798 61.300 0.014 0.000 1.383 404 I CB -1.086 36.954 38.000 0.066 0.000 1.097 404 I HN -0.025 nan 8.210 nan 0.000 0.420 405 I N 1.489 122.090 120.570 0.052 0.000 2.151 405 I HA -0.357 3.822 4.170 0.015 0.000 0.243 405 I C 2.710 178.853 176.117 0.044 0.000 1.080 405 I CA 2.087 63.415 61.300 0.048 0.000 1.339 405 I CB -0.460 37.572 38.000 0.053 0.000 1.039 405 I HN 0.287 nan 8.210 nan 0.000 0.409 406 S N 0.702 116.423 115.700 0.036 0.000 2.442 406 S HA -0.123 4.356 4.470 0.015 0.000 0.236 406 S C 1.865 176.495 174.600 0.050 0.000 1.007 406 S CA 0.727 58.945 58.200 0.030 0.000 0.965 406 S CB -0.376 62.835 63.200 0.018 0.000 0.773 406 S HN 0.452 nan 8.310 nan 0.000 0.504 407 R N 0.061 120.598 120.500 0.062 0.000 2.359 407 R HA 0.335 4.684 4.340 0.015 0.000 0.231 407 R C 1.209 177.594 176.300 0.141 0.000 0.913 407 R CA -0.109 56.054 56.100 0.105 0.000 1.075 407 R CB 0.238 30.577 30.300 0.065 0.000 1.087 407 R HN 0.216 nan 8.270 nan 0.000 0.515 408 R N -1.048 119.525 120.500 0.122 0.000 2.469 408 R HA 0.173 4.522 4.340 0.015 0.000 0.250 408 R C 0.288 176.726 176.300 0.230 0.000 0.909 408 R CA 0.294 56.419 56.100 0.042 0.000 1.050 408 R CB 1.283 31.526 30.300 -0.094 0.000 1.256 408 R HN -0.053 nan 8.270 nan 0.000 0.550 409 T N -0.395 114.318 114.554 0.265 0.000 2.868 409 T HA 0.214 4.574 4.350 0.015 0.000 0.306 409 T C 0.523 175.227 174.700 0.006 0.000 1.224 409 T CA -0.281 61.953 62.100 0.223 0.000 1.012 409 T CB 1.860 70.797 68.868 0.115 0.000 1.221 409 T HN 0.154 nan 8.240 nan 0.000 0.499 410 T N -0.449 114.045 114.554 -0.100 0.000 3.107 410 T HA 0.202 4.561 4.350 0.015 0.000 0.249 410 T C 0.389 175.048 174.700 -0.069 0.000 1.096 410 T CA -0.060 61.937 62.100 -0.173 0.000 1.012 410 T CB -0.094 68.629 68.868 -0.241 0.000 0.977 410 T HN 0.483 nan 8.240 nan 0.000 0.527 411 D N 3.003 123.392 120.400 -0.018 0.000 2.365 411 D HA 0.145 4.795 4.640 0.015 0.000 0.237 411 D C 1.581 177.879 176.300 -0.002 0.000 1.190 411 D CA 0.050 54.047 54.000 -0.004 0.000 0.867 411 D CB 1.414 42.224 40.800 0.017 0.000 1.050 411 D HN 0.293 nan 8.370 nan 0.000 0.491 412 T N 0.040 114.588 114.554 -0.010 0.000 2.915 412 T HA -0.193 4.166 4.350 0.015 0.000 0.269 412 T C 1.794 176.495 174.700 0.002 0.000 1.071 412 T CA 1.255 63.351 62.100 -0.007 0.000 1.132 412 T CB -0.340 68.521 68.868 -0.012 0.000 0.878 412 T HN 0.290 nan 8.240 nan 0.000 0.479 413 S N 1.054 116.757 115.700 0.005 0.000 2.507 413 S HA -0.082 4.397 4.470 0.015 0.000 0.235 413 S C 1.989 176.600 174.600 0.018 0.000 0.988 413 S CA 0.202 58.408 58.200 0.010 0.000 0.944 413 S CB -0.510 62.695 63.200 0.010 0.000 0.762 413 S HN 0.440 nan 8.310 nan 0.000 0.526 414 Q N 1.094 120.906 119.800 0.021 0.000 2.297 414 Q HA 0.114 4.464 4.340 0.015 0.000 0.204 414 Q C 0.618 176.638 176.000 0.034 0.000 0.962 414 Q CA 0.654 56.475 55.803 0.030 0.000 0.879 414 Q CB -0.308 28.450 28.738 0.034 0.000 0.947 414 Q HN 0.763 nan 8.270 nan 0.000 0.462 415 Q N 0.884 120.699 119.800 0.025 0.000 2.392 415 Q HA 0.169 4.518 4.340 0.015 0.000 0.262 415 Q C -0.019 175.995 176.000 0.023 0.000 1.003 415 Q CA -0.209 55.607 55.803 0.021 0.000 0.888 415 Q CB 1.063 29.805 28.738 0.006 0.000 1.260 415 Q HN 0.062 nan 8.270 nan 0.000 0.435 416 V N -0.615 119.313 119.914 0.024 0.000 2.644 416 V HA 0.612 4.742 4.120 0.015 0.000 0.295 416 V C 0.120 176.213 176.094 -0.001 0.000 1.053 416 V CA -0.674 61.651 62.300 0.041 0.000 0.987 416 V CB 1.494 33.385 31.823 0.113 0.000 1.006 416 V HN 0.859 nan 8.190 nan 0.000 0.472 417 S N 2.171 117.886 115.700 0.026 0.000 2.758 417 S HA 0.366 4.845 4.470 0.015 0.000 0.292 417 S C 1.028 175.661 174.600 0.054 0.000 1.131 417 S CA 0.145 58.353 58.200 0.012 0.000 0.997 417 S CB 1.037 64.248 63.200 0.018 0.000 1.111 417 S HN 0.832 nan 8.310 nan 0.000 0.552 418 T N 0.776 115.357 114.554 0.045 0.000 2.759 418 T HA -0.126 4.233 4.350 0.015 0.000 0.269 418 T C 1.867 176.640 174.700 0.122 0.000 1.042 418 T CA 1.748 63.910 62.100 0.103 0.000 1.140 418 T CB -0.538 68.367 68.868 0.062 0.000 0.864 418 T HN 0.677 nan 8.240 nan 0.000 0.455 419 E N 1.326 121.571 120.200 0.075 0.000 2.110 419 E HA -0.133 4.226 4.350 0.015 0.000 0.193 419 E C 2.365 179.007 176.600 0.070 0.000 0.988 419 E CA 1.621 58.057 56.400 0.059 0.000 0.804 419 E CB -0.656 29.067 29.700 0.037 0.000 0.745 419 E HN 0.894 nan 8.360 nan 0.000 0.458 420 T N -2.708 111.902 114.554 0.093 0.000 3.069 420 T HA 0.215 4.574 4.350 0.015 0.000 0.252 420 T C 0.382 175.181 174.700 0.166 0.000 1.053 420 T CA -0.376 61.781 62.100 0.096 0.000 0.964 420 T CB -0.330 68.582 68.868 0.074 0.000 1.005 420 T HN 0.203 nan 8.240 nan 0.000 0.532 421 F N 4.934 124.887 119.950 0.004 0.000 2.566 421 F HA 0.431 4.967 4.527 0.015 0.000 0.349 421 F C 0.470 176.270 175.800 0.001 0.000 1.245 421 F CA -1.243 56.761 58.000 0.007 0.000 1.169 421 F CB -0.665 38.338 39.000 0.005 0.000 1.470 421 F HN 0.221 nan 8.300 nan 0.000 0.634 422 T N 2.122 116.609 114.554 -0.112 0.000 2.950 422 T HA 0.327 4.686 4.350 0.015 0.000 0.288 422 T C 0.902 175.456 174.700 -0.244 0.000 1.035 422 T CA -0.860 61.124 62.100 -0.193 0.000 1.028 422 T CB 1.645 70.468 68.868 -0.075 0.000 1.109 422 T HN 0.420 nan 8.240 nan 0.000 0.514 423 L N 1.015 122.104 121.223 -0.222 0.000 2.012 423 L HA 0.006 4.356 4.340 0.015 0.000 0.210 423 L C 2.145 178.957 176.870 -0.096 0.000 1.073 423 L CA 2.331 57.068 54.840 -0.171 0.000 0.748 423 L CB -1.077 40.896 42.059 -0.143 0.000 0.891 423 L HN 0.975 nan 8.230 nan 0.000 0.431 424 D N -1.034 119.323 120.400 -0.071 0.000 2.123 424 D HA -0.260 4.389 4.640 0.015 0.000 0.196 424 D C 2.293 178.583 176.300 -0.017 0.000 0.992 424 D CA 1.055 55.030 54.000 -0.042 0.000 0.833 424 D CB -0.043 40.741 40.800 -0.027 0.000 0.954 424 D HN 0.149 nan 8.370 nan 0.000 0.455 425 R N 0.139 120.636 120.500 -0.004 0.000 2.096 425 R HA 0.020 4.369 4.340 0.015 0.000 0.235 425 R C 2.219 178.558 176.300 0.066 0.000 1.127 425 R CA 1.092 57.216 56.100 0.040 0.000 0.968 425 R CB -0.582 29.763 30.300 0.074 0.000 0.861 425 R HN 0.329 nan 8.270 nan 0.000 0.440 426 I N -0.058 120.544 120.570 0.054 0.000 2.202 426 I HA -0.277 3.902 4.170 0.015 0.000 0.242 426 I C 1.971 178.128 176.117 0.066 0.000 1.091 426 I CA 1.172 62.527 61.300 0.091 0.000 1.368 426 I CB -0.264 37.777 38.000 0.068 0.000 1.058 426 I HN 0.142 nan 8.210 nan 0.000 0.410 427 L N 0.409 121.641 121.223 0.015 0.000 2.093 427 L HA -0.199 4.151 4.340 0.015 0.000 0.208 427 L C 2.574 179.452 176.870 0.013 0.000 1.085 427 L CA 1.401 56.234 54.840 -0.012 0.000 0.755 427 L CB -0.634 41.368 42.059 -0.094 0.000 0.904 427 L HN 0.204 nan 8.230 nan 0.000 0.435 428 K N 0.027 120.440 120.400 0.021 0.000 2.032 428 K HA -0.254 4.076 4.320 0.015 0.000 0.209 428 K C 2.080 178.723 176.600 0.070 0.000 1.048 428 K CA 1.684 57.997 56.287 0.043 0.000 0.927 428 K CB -0.099 32.420 32.500 0.031 0.000 0.712 428 K HN 0.090 nan 8.250 nan 0.000 0.441 429 E N 1.055 121.303 120.200 0.080 0.000 2.077 429 E HA -0.141 4.218 4.350 0.015 0.000 0.193 429 E C 1.850 178.525 176.600 0.126 0.000 0.989 429 E CA 1.349 57.807 56.400 0.098 0.000 0.800 429 E CB 0.095 29.861 29.700 0.112 0.000 0.746 429 E HN 0.161 nan 8.360 nan 0.000 0.452 430 R N -0.321 120.257 120.500 0.131 0.000 2.081 430 R HA -0.051 4.298 4.340 0.015 0.000 0.235 430 R C 2.533 178.943 176.300 0.182 0.000 1.131 430 R CA 1.534 57.728 56.100 0.157 0.000 0.960 430 R CB -0.242 30.144 30.300 0.144 0.000 0.856 430 R HN 0.095 nan 8.270 nan 0.000 0.436 431 R N 0.758 121.364 120.500 0.178 0.000 2.081 431 R HA -0.115 4.234 4.340 0.015 0.000 0.235 431 R C 2.184 178.688 176.300 0.339 0.000 1.131 431 R CA 1.510 57.760 56.100 0.251 0.000 0.960 431 R CB -0.086 30.364 30.300 0.251 0.000 0.856 431 R HN 0.177 nan 8.270 nan 0.000 0.436 432 K N -0.051 120.504 120.400 0.259 0.000 2.057 432 K HA -0.170 4.159 4.320 0.015 0.000 0.206 432 K C 2.050 178.793 176.600 0.239 0.000 1.050 432 K CA 1.335 57.775 56.287 0.256 0.000 0.935 432 K CB 0.005 32.551 32.500 0.077 0.000 0.715 432 K HN -0.007 nan 8.250 nan 0.000 0.439 433 E N 0.924 121.246 120.200 0.203 0.000 2.112 433 E HA -0.032 4.327 4.350 0.015 0.000 0.190 433 E C 1.225 177.979 176.600 0.256 0.000 0.979 433 E CA 0.973 57.511 56.400 0.230 0.000 0.814 433 E CB 0.210 30.038 29.700 0.213 0.000 0.762 433 E HN 0.176 nan 8.360 nan 0.000 0.460 434 L N 0.284 121.646 121.223 0.230 0.000 2.769 434 L HA 0.296 4.646 4.340 0.015 0.000 0.240 434 L C 0.326 177.316 176.870 0.200 0.000 1.163 434 L CA -0.531 54.452 54.840 0.238 0.000 0.962 434 L CB 1.074 43.281 42.059 0.246 0.000 1.258 434 L HN -0.066 nan 8.230 nan 0.000 0.513 435 V N 1.766 121.749 119.914 0.116 0.000 2.644 435 V HA 0.121 4.250 4.120 0.015 0.000 0.305 435 V C 1.414 177.507 176.094 -0.000 0.000 1.053 435 V CA 1.647 63.931 62.300 -0.026 0.000 1.186 435 V CB 0.447 32.051 31.823 -0.365 0.000 0.895 435 V HN 0.728 nan 8.190 nan 0.000 0.490 436 G N 4.502 113.376 108.800 0.123 0.000 2.176 436 G HA2 -0.234 3.735 3.960 0.015 0.000 0.253 436 G HA3 -0.234 3.735 3.960 0.015 0.000 0.253 436 G C 0.356 175.635 174.900 0.631 0.000 0.979 436 G CA 0.492 45.764 45.100 0.286 0.000 0.641 436 G HN 0.825 nan 8.290 nan 0.000 0.530 437 E N -0.266 120.237 120.200 0.506 0.000 2.548 437 E HA 0.426 4.785 4.350 0.015 0.000 0.206 437 E C 1.627 178.482 176.600 0.426 0.000 1.005 437 E CA 0.235 56.938 56.400 0.506 0.000 0.951 437 E CB 0.375 30.317 29.700 0.403 0.000 1.035 437 E HN 1.332 nan 8.360 nan 0.000 0.470 438 G N 1.608 110.692 108.800 0.474 0.000 2.143 438 G HA2 -0.267 3.702 3.960 0.015 0.000 0.249 438 G HA3 -0.267 3.702 3.960 0.015 0.000 0.249 438 G C 0.781 175.976 174.900 0.491 0.000 0.981 438 G CA 0.360 45.747 45.100 0.478 0.000 0.665 438 G HN 0.231 nan 8.290 nan 0.000 0.528 439 E N -0.802 119.665 120.200 0.444 0.000 2.453 439 E HA 0.212 4.571 4.350 0.015 0.000 0.211 439 E C 2.497 179.372 176.600 0.459 0.000 0.897 439 E CA 0.578 57.290 56.400 0.520 0.000 1.063 439 E CB -0.001 29.941 29.700 0.403 0.000 1.080 439 E HN 0.323 nan 8.360 nan 0.000 0.512 440 V N 2.025 122.151 119.914 0.352 0.000 2.392 440 V HA -0.254 3.875 4.120 0.015 0.000 0.249 440 V C 2.171 178.500 176.094 0.393 0.000 1.059 440 V CA 1.685 64.185 62.300 0.334 0.000 1.051 440 V CB -0.670 31.340 31.823 0.313 0.000 0.658 440 V HN 0.172 nan 8.190 nan 0.000 0.455 441 F N 0.883 120.862 119.950 0.048 0.000 2.087 441 F HA -0.262 4.274 4.527 0.015 0.000 0.299 441 F C 2.184 177.934 175.800 -0.085 0.000 1.100 441 F CA 1.751 59.668 58.000 -0.139 0.000 1.226 441 F CB -0.810 37.850 39.000 -0.566 0.000 0.983 441 F HN 0.288 nan 8.300 nan 0.000 0.479 442 Y N 0.587 120.998 120.300 0.186 0.000 2.352 442 Y HA -0.156 4.403 4.550 0.015 0.000 0.292 442 Y C 2.315 178.278 175.900 0.106 0.000 1.136 442 Y CA 1.148 59.271 58.100 0.038 0.000 1.227 442 Y CB -1.203 37.335 38.460 0.130 0.000 0.991 442 Y HN 0.079 nan 8.280 nan 0.000 0.545 443 D N -0.848 119.708 120.400 0.260 0.000 2.123 443 D HA -0.215 4.434 4.640 0.015 0.000 0.196 443 D C 1.851 178.181 176.300 0.049 0.000 0.992 443 D CA 1.655 55.736 54.000 0.135 0.000 0.833 443 D CB -0.669 40.162 40.800 0.053 0.000 0.954 443 D HN 0.368 nan 8.370 nan 0.000 0.455 444 Y N 0.647 120.984 120.300 0.061 0.000 2.184 444 Y HA -0.018 4.541 4.550 0.015 0.000 0.290 444 Y C 2.480 178.380 175.900 0.000 0.000 1.129 444 Y CA 0.579 58.700 58.100 0.035 0.000 1.144 444 Y CB -0.462 38.025 38.460 0.043 0.000 0.995 444 Y HN -0.073 nan 8.280 nan 0.000 0.513 445 L N 0.220 121.499 121.223 0.093 0.000 1.989 445 L HA -0.246 4.104 4.340 0.015 0.000 0.211 445 L C 2.506 179.427 176.870 0.086 0.000 1.071 445 L CA 2.017 56.865 54.840 0.013 0.000 0.749 445 L CB -0.665 41.314 42.059 -0.132 0.000 0.890 445 L HN 0.265 nan 8.230 nan 0.000 0.431 446 R N -0.339 120.237 120.500 0.127 0.000 2.237 446 R HA -0.060 4.289 4.340 0.015 0.000 0.219 446 R C 1.150 177.533 176.300 0.139 0.000 1.080 446 R CA 1.109 57.298 56.100 0.148 0.000 0.995 446 R CB -0.421 29.991 30.300 0.185 0.000 0.875 446 R HN 0.376 nan 8.270 nan 0.000 0.462 447 N N 0.555 119.320 118.700 0.108 0.000 2.230 447 N HA 0.064 4.813 4.740 0.015 0.000 0.202 447 N C 0.356 175.909 175.510 0.071 0.000 1.119 447 N CA 0.815 53.913 53.050 0.080 0.000 0.851 447 N CB 1.267 39.776 38.487 0.037 0.000 0.990 447 N HN 0.524 nan 8.380 nan 0.000 0.497 448 G N 1.304 110.152 108.800 0.081 0.000 2.198 448 G HA2 -0.271 3.699 3.960 0.015 0.000 0.260 448 G HA3 -0.271 3.699 3.960 0.015 0.000 0.260 448 G C -0.120 174.825 174.900 0.075 0.000 1.025 448 G CA 0.125 45.267 45.100 0.069 0.000 0.769 448 G HN 0.268 nan 8.290 nan 0.000 0.507 449 L N 0.217 121.508 121.223 0.113 0.000 2.307 449 L HA 0.701 5.050 4.340 0.015 0.000 0.282 449 L C 1.048 178.029 176.870 0.184 0.000 1.051 449 L CA -0.566 54.365 54.840 0.152 0.000 0.804 449 L CB 1.606 43.780 42.059 0.191 0.000 1.197 449 L HN 0.292 nan 8.230 nan 0.000 0.431 450 A N 4.490 127.382 122.820 0.119 0.000 2.462 450 A HA 0.470 4.799 4.320 0.015 0.000 0.243 450 A C -0.239 177.368 177.584 0.039 0.000 1.076 450 A CA -0.147 51.919 52.037 0.049 0.000 0.773 450 A CB -0.014 18.989 19.000 0.006 0.000 1.010 450 A HN 0.651 nan 8.150 nan 0.000 0.493 451 I N 2.017 122.506 120.570 -0.135 0.000 2.312 451 I HA 0.229 4.408 4.170 0.015 0.000 0.290 451 I C -0.214 175.760 176.117 -0.238 0.000 1.008 451 I CA 0.144 61.233 61.300 -0.351 0.000 1.226 451 I CB 1.152 38.886 38.000 -0.443 0.000 1.371 451 I HN 0.694 nan 8.210 nan 0.000 0.468 452 E N 6.273 126.369 120.200 -0.174 0.000 2.165 452 E HA 0.460 4.819 4.350 0.015 0.000 0.266 452 E C -0.903 175.584 176.600 -0.189 0.000 0.889 452 E CA -1.000 55.306 56.400 -0.156 0.000 0.756 452 E CB 1.569 31.222 29.700 -0.079 0.000 1.131 452 E HN 0.313 nan 8.360 nan 0.000 0.411 453 R N 2.366 122.678 120.500 -0.313 0.000 2.408 453 R HA 0.176 4.525 4.340 0.015 0.000 0.308 453 R C 0.520 176.606 176.300 -0.356 0.000 1.210 453 R CA -0.056 55.704 56.100 -0.566 0.000 1.115 453 R CB 0.195 29.889 30.300 -1.009 0.000 1.127 453 R HN 0.409 nan 8.270 nan 0.000 0.523 454 K N 0.673 121.005 120.400 -0.112 0.000 2.354 454 K HA 0.143 4.472 4.320 0.015 0.000 0.194 454 K C 0.984 177.594 176.600 0.017 0.000 1.045 454 K CA 0.233 56.498 56.287 -0.038 0.000 1.026 454 K CB 0.761 33.244 32.500 -0.029 0.000 0.866 454 K HN 0.614 nan 8.250 nan 0.000 0.530 455 G N 1.362 110.220 108.800 0.097 0.000 2.491 455 G HA2 -0.056 3.913 3.960 0.015 0.000 0.238 455 G HA3 -0.056 3.913 3.960 0.015 0.000 0.238 455 G C 0.828 175.632 174.900 -0.159 0.000 1.277 455 G CA -0.061 44.950 45.100 -0.148 0.000 0.851 455 G HN 0.206 nan 8.290 nan 0.000 0.573 456 S N 0.159 115.707 115.700 -0.253 0.000 2.481 456 S HA -0.097 4.382 4.470 0.015 0.000 0.231 456 S C 1.404 176.066 174.600 0.105 0.000 0.996 456 S CA 1.217 59.401 58.200 -0.028 0.000 0.942 456 S CB -0.304 62.935 63.200 0.066 0.000 0.768 456 S HN 0.951 nan 8.310 nan 0.000 0.520 457 W N 0.358 121.658 121.300 0.000 0.000 3.123 457 W HA 0.526 5.195 4.660 0.015 0.000 0.383 457 W C 0.152 176.646 176.519 -0.042 0.000 1.102 457 W CA -1.224 56.103 57.345 -0.030 0.000 1.865 457 W CB -0.748 28.674 29.460 -0.064 0.000 1.111 457 W HN 0.032 nan 8.180 nan 0.000 0.621 458 H N 2.194 121.286 119.070 0.036 0.000 2.929 458 H HA 0.059 4.624 4.556 0.015 0.000 0.358 458 H C 0.850 176.275 175.328 0.163 0.000 1.111 458 H CA 0.525 56.649 56.048 0.127 0.000 1.409 458 H CB 1.012 30.815 29.762 0.067 0.000 1.373 458 H HN 0.004 nan 8.280 nan 0.000 0.610 459 L N 2.354 123.808 121.223 0.386 0.000 2.439 459 L HA -0.033 4.316 4.340 0.015 0.000 0.269 459 L C 1.721 178.689 176.870 0.163 0.000 1.179 459 L CA -0.296 54.696 54.840 0.252 0.000 0.828 459 L CB 0.546 42.785 42.059 0.300 0.000 1.106 459 L HN 0.577 nan 8.230 nan 0.000 0.467 460 E N 0.789 121.054 120.200 0.107 0.000 2.268 460 E HA -0.136 4.223 4.350 0.015 0.000 0.195 460 E C 1.981 178.605 176.600 0.040 0.000 0.995 460 E CA 1.489 57.926 56.400 0.062 0.000 0.836 460 E CB -0.199 29.529 29.700 0.048 0.000 0.763 460 E HN 0.867 nan 8.360 nan 0.000 0.491 461 T N -0.540 114.046 114.554 0.053 0.000 2.897 461 T HA -0.094 4.265 4.350 0.015 0.000 0.271 461 T C 2.051 176.740 174.700 -0.017 0.000 1.084 461 T CA 0.616 62.732 62.100 0.027 0.000 1.123 461 T CB -0.367 68.531 68.868 0.051 0.000 0.865 461 T HN 0.116 nan 8.240 nan 0.000 0.496 462 L N 0.134 121.329 121.223 -0.047 0.000 2.191 462 L HA -0.047 4.303 4.340 0.015 0.000 0.212 462 L C 2.859 179.673 176.870 -0.093 0.000 1.103 462 L CA 1.335 56.097 54.840 -0.130 0.000 0.769 462 L CB -0.535 41.404 42.059 -0.200 0.000 0.908 462 L HN 0.309 nan 8.230 nan 0.000 0.438 463 K N 0.466 120.834 120.400 -0.053 0.000 2.001 463 K HA -0.103 4.226 4.320 0.015 0.000 0.208 463 K C 2.297 178.874 176.600 -0.037 0.000 1.048 463 K CA 1.404 57.665 56.287 -0.044 0.000 0.932 463 K CB -0.281 32.205 32.500 -0.023 0.000 0.715 463 K HN 0.233 nan 8.250 nan 0.000 0.437 464 A N 1.416 124.222 122.820 -0.024 0.000 1.972 464 A HA -0.141 4.188 4.320 0.015 0.000 0.219 464 A C 2.062 179.632 177.584 -0.023 0.000 1.169 464 A CA 2.020 54.047 52.037 -0.018 0.000 0.635 464 A CB -0.477 18.518 19.000 -0.008 0.000 0.810 464 A HN 0.391 nan 8.150 nan 0.000 0.446 465 S N -1.095 114.587 115.700 -0.031 0.000 2.575 465 S HA 0.060 4.539 4.470 0.015 0.000 0.215 465 S C 0.668 175.240 174.600 -0.047 0.000 0.966 465 S CA 0.606 58.789 58.200 -0.029 0.000 0.911 465 S CB -0.534 62.653 63.200 -0.023 0.000 0.780 465 S HN 0.680 nan 8.310 nan 0.000 0.514 466 N N 0.927 119.588 118.700 -0.065 0.000 2.725 466 N HA -0.216 4.533 4.740 0.015 0.000 0.251 466 N C 0.024 175.450 175.510 -0.140 0.000 1.031 466 N CA 0.789 53.786 53.050 -0.087 0.000 0.720 466 N CB -1.479 36.969 38.487 -0.065 0.000 0.930 466 N HN 0.719 nan 8.380 nan 0.000 0.543 467 A N -0.023 122.691 122.820 -0.176 0.000 2.616 467 A HA 0.250 4.579 4.320 0.015 0.000 0.294 467 A C 1.308 178.705 177.584 -0.312 0.000 1.091 467 A CA -0.155 51.716 52.037 -0.276 0.000 0.971 467 A CB 0.270 19.139 19.000 -0.219 0.000 1.222 467 A HN 0.493 nan 8.150 nan 0.000 0.521 468 Q N 0.178 119.831 119.800 -0.245 0.000 2.187 468 Q HA 0.024 4.373 4.340 0.015 0.000 0.199 468 Q C 0.718 176.567 176.000 -0.251 0.000 0.957 468 Q CA 0.925 56.579 55.803 -0.248 0.000 0.857 468 Q CB 0.223 28.858 28.738 -0.171 0.000 0.929 468 Q HN 0.518 nan 8.270 nan 0.000 0.453 469 K N 0.604 120.864 120.400 -0.233 0.000 2.443 469 K HA 0.429 4.758 4.320 0.015 0.000 0.252 469 K C -1.763 174.681 176.600 -0.260 0.000 0.933 469 K CA -0.519 55.641 56.287 -0.212 0.000 0.792 469 K CB 1.262 33.678 32.500 -0.140 0.000 1.185 469 K HN -0.125 nan 8.250 nan 0.000 0.425 470 I N 3.714 124.114 120.570 -0.285 0.000 2.439 470 I HA 0.202 4.381 4.170 0.015 0.000 0.283 470 I C -0.064 175.960 176.117 -0.156 0.000 1.023 470 I CA -0.630 60.485 61.300 -0.308 0.000 1.100 470 I CB 1.722 39.389 38.000 -0.556 0.000 1.238 470 I HN 0.455 nan 8.210 nan 0.000 0.445 471 E N 3.632 123.772 120.200 -0.099 0.000 2.404 471 E HA 0.185 4.545 4.350 0.015 0.000 0.261 471 E C 0.895 177.492 176.600 -0.006 0.000 1.074 471 E CA -0.024 56.354 56.400 -0.037 0.000 0.917 471 E CB 1.126 30.811 29.700 -0.025 0.000 0.965 471 E HN 0.704 nan 8.360 nan 0.000 0.433 472 A N 1.825 124.658 122.820 0.021 0.000 2.216 472 A HA -0.105 4.224 4.320 0.015 0.000 0.214 472 A C 1.624 179.231 177.584 0.038 0.000 1.160 472 A CA 1.557 53.614 52.037 0.034 0.000 0.725 472 A CB -0.415 18.613 19.000 0.047 0.000 0.784 472 A HN 0.578 nan 8.150 nan 0.000 0.472 473 T N -3.015 111.557 114.554 0.031 0.000 3.105 473 T HA 0.111 4.471 4.350 0.015 0.000 0.253 473 T C 0.294 175.015 174.700 0.036 0.000 1.047 473 T CA -0.091 62.029 62.100 0.033 0.000 0.944 473 T CB -0.173 68.709 68.868 0.023 0.000 1.016 473 T HN 0.311 nan 8.240 nan 0.000 0.544 474 D N 1.581 122.002 120.400 0.034 0.000 2.425 474 D HA 0.077 4.726 4.640 0.015 0.000 0.247 474 D C 1.329 177.674 176.300 0.075 0.000 1.147 474 D CA -0.133 53.886 54.000 0.033 0.000 0.879 474 D CB 0.890 41.687 40.800 -0.005 0.000 1.179 474 D HN 0.209 nan 8.370 nan 0.000 0.456 475 L N 3.899 125.162 121.223 0.066 0.000 2.187 475 L HA -0.177 4.172 4.340 0.015 0.000 0.213 475 L C 2.358 179.301 176.870 0.121 0.000 1.100 475 L CA 1.050 55.940 54.840 0.084 0.000 0.765 475 L CB -0.274 41.824 42.059 0.064 0.000 0.904 475 L HN 0.336 nan 8.230 nan 0.000 0.437 476 R N -0.297 120.289 120.500 0.144 0.000 2.316 476 R HA -0.030 4.319 4.340 0.015 0.000 0.202 476 R C 2.055 178.536 176.300 0.301 0.000 1.029 476 R CA 0.385 56.615 56.100 0.215 0.000 1.018 476 R CB -0.090 30.367 30.300 0.262 0.000 0.888 476 R HN 0.281 nan 8.270 nan 0.000 0.471 477 I N 1.333 122.086 120.570 0.304 0.000 2.208 477 I HA -0.165 4.015 4.170 0.015 0.000 0.245 477 I C 1.210 177.492 176.117 0.275 0.000 1.097 477 I CA 0.825 62.345 61.300 0.368 0.000 1.363 477 I CB -1.072 37.092 38.000 0.273 0.000 1.051 477 I HN 0.035 nan 8.210 nan 0.000 0.413 478 A N 2.385 125.322 122.820 0.195 0.000 2.347 478 A HA 0.378 4.707 4.320 0.015 0.000 0.287 478 A C 0.350 178.006 177.584 0.120 0.000 1.199 478 A CA -0.309 51.822 52.037 0.157 0.000 0.851 478 A CB -0.264 18.833 19.000 0.163 0.000 1.118 478 A HN 0.267 nan 8.150 nan 0.000 0.525 479 L N 4.311 125.541 121.223 0.012 0.000 2.483 479 L HA 0.178 4.527 4.340 0.015 0.000 0.275 479 L C -1.628 175.343 176.870 0.169 0.000 1.220 479 L CA -1.331 53.496 54.840 -0.022 0.000 0.833 479 L CB 0.332 42.148 42.059 -0.405 0.000 1.102 479 L HN 0.507 nan 8.230 nan 0.000 0.490 480 P HA 0.048 nan 4.420 nan 0.000 0.271 480 P C -0.482 176.960 177.300 0.236 0.000 1.216 480 P CA -0.322 62.878 63.100 0.167 0.000 0.771 480 P CB 0.490 32.243 31.700 0.088 0.000 0.864 481 I N 4.547 125.159 120.570 0.069 0.000 2.710 481 I HA 0.042 4.221 4.170 0.015 0.000 0.286 481 I C -1.846 174.056 176.117 -0.358 0.000 1.181 481 I CA -2.269 58.851 61.300 -0.299 0.000 1.430 481 I CB -0.883 36.920 38.000 -0.328 0.000 1.367 481 I HN 0.183 nan 8.210 nan 0.000 0.577 482 P HA -0.015 nan 4.420 nan 0.000 0.265 482 P C 0.493 177.608 177.300 -0.308 0.000 1.193 482 P CA 0.044 62.901 63.100 -0.406 0.000 0.765 482 P CB 0.505 31.870 31.700 -0.559 0.000 0.823 483 Q N 3.140 122.836 119.800 -0.173 0.000 2.226 483 Q HA -0.181 4.169 4.340 0.015 0.000 0.204 483 Q C 1.798 177.719 176.000 -0.132 0.000 0.975 483 Q CA 2.273 58.000 55.803 -0.128 0.000 0.866 483 Q CB -0.858 27.835 28.738 -0.075 0.000 0.915 483 Q HN 0.540 nan 8.270 nan 0.000 0.440 484 S N -0.158 115.455 115.700 -0.144 0.000 2.370 484 S HA -0.203 4.276 4.470 0.015 0.000 0.226 484 S C 1.654 176.169 174.600 -0.141 0.000 1.033 484 S CA 1.264 59.393 58.200 -0.119 0.000 1.011 484 S CB -0.461 62.677 63.200 -0.104 0.000 0.852 484 S HN 0.378 nan 8.310 nan 0.000 0.457 485 E N 1.292 121.353 120.200 -0.232 0.000 2.072 485 E HA -0.020 4.339 4.350 0.015 0.000 0.191 485 E C 2.262 178.770 176.600 -0.154 0.000 0.985 485 E CA 0.817 57.087 56.400 -0.218 0.000 0.801 485 E CB -0.379 29.090 29.700 -0.385 0.000 0.750 485 E HN 0.474 nan 8.360 nan 0.000 0.452 486 I N 2.006 122.480 120.570 -0.161 0.000 2.226 486 I HA -0.231 3.948 4.170 0.015 0.000 0.245 486 I C 1.804 177.878 176.117 -0.072 0.000 1.100 486 I CA 1.306 62.543 61.300 -0.104 0.000 1.374 486 I CB -1.178 36.764 38.000 -0.096 0.000 1.057 486 I HN 0.006 nan 8.210 nan 0.000 0.413 487 D N 0.934 121.291 120.400 -0.071 0.000 2.144 487 D HA -0.086 4.563 4.640 0.015 0.000 0.199 487 D C 2.205 178.480 176.300 -0.042 0.000 0.984 487 D CA 1.581 55.551 54.000 -0.050 0.000 0.834 487 D CB 0.084 40.856 40.800 -0.047 0.000 0.955 487 D HN 0.339 nan 8.370 nan 0.000 0.465 488 A N -0.221 122.569 122.820 -0.050 0.000 1.984 488 A HA -0.018 4.311 4.320 0.015 0.000 0.214 488 A C 1.036 178.602 177.584 -0.031 0.000 1.173 488 A CA 0.403 52.417 52.037 -0.038 0.000 0.673 488 A CB 0.153 19.128 19.000 -0.042 0.000 0.830 488 A HN 0.084 nan 8.150 nan 0.000 0.453 489 N N -0.429 118.249 118.700 -0.036 0.000 2.617 489 N HA 0.264 5.013 4.740 0.015 0.000 0.263 489 N C -2.537 172.960 175.510 -0.023 0.000 1.074 489 N CA -2.004 51.031 53.050 -0.024 0.000 0.841 489 N CB 1.738 40.210 38.487 -0.025 0.000 1.221 489 N HN -0.081 nan 8.380 nan 0.000 0.529 490 P HA -0.025 nan 4.420 nan 0.000 0.228 490 P C 0.233 177.529 177.300 -0.007 0.000 1.151 490 P CA 0.734 63.827 63.100 -0.012 0.000 0.770 490 P CB 0.493 32.188 31.700 -0.008 0.000 0.786 491 N N -0.258 118.441 118.700 -0.003 0.000 2.467 491 N HA 0.025 4.774 4.740 0.015 0.000 0.184 491 N C 0.604 176.119 175.510 0.009 0.000 1.106 491 N CA 0.478 53.531 53.050 0.005 0.000 0.892 491 N CB 0.135 38.627 38.487 0.009 0.000 0.969 491 N HN 0.214 nan 8.380 nan 0.000 0.454 492 I N 2.072 122.641 120.570 -0.001 0.000 2.304 492 I HA 0.157 4.336 4.170 0.015 0.000 0.291 492 I C 0.432 176.545 176.117 -0.008 0.000 1.018 492 I CA -0.250 61.050 61.300 0.000 0.000 1.260 492 I CB 0.613 38.598 38.000 -0.025 0.000 1.390 492 I HN -0.143 nan 8.210 nan 0.000 0.475 493 Q N 3.937 123.744 119.800 0.011 0.000 2.259 493 Q HA 0.234 4.583 4.340 0.015 0.000 0.249 493 Q C -0.152 175.853 176.000 0.008 0.000 0.914 493 Q CA -0.639 55.171 55.803 0.011 0.000 0.904 493 Q CB 1.572 30.326 28.738 0.027 0.000 1.213 493 Q HN 0.385 nan 8.270 nan 0.000 0.428 494 Q N 1.826 121.627 119.800 0.001 0.000 2.306 494 Q HA 0.088 4.437 4.340 0.015 0.000 0.241 494 Q C -0.724 175.299 176.000 0.038 0.000 0.948 494 Q CA -0.107 55.699 55.803 0.006 0.000 0.886 494 Q CB 0.710 29.446 28.738 -0.005 0.000 1.227 494 Q HN 0.403 nan 8.270 nan 0.000 0.457 495 N N 4.082 122.819 118.700 0.062 0.000 2.458 495 N HA 0.153 4.902 4.740 0.015 0.000 0.258 495 N C -2.254 173.293 175.510 0.062 0.000 1.219 495 N CA -0.706 52.392 53.050 0.081 0.000 0.902 495 N CB 0.103 38.660 38.487 0.117 0.000 1.076 495 N HN 0.521 nan 8.380 nan 0.000 0.455 496 P HA 0.224 nan 4.420 nan 0.000 0.272 496 P C -0.022 177.308 177.300 0.050 0.000 1.230 496 P CA -0.108 63.020 63.100 0.046 0.000 0.788 496 P CB 1.202 32.926 31.700 0.041 0.000 0.949 497 R N 0.000 120.524 120.500 0.040 0.000 2.786 497 R HA 0.000 4.349 4.340 0.015 0.000 0.208 497 R CA 0.000 56.124 56.100 0.040 0.000 0.921 497 R CB 0.000 30.323 30.300 0.038 0.000 0.687 497 R HN 0.000 nan 8.270 nan 0.000 0.535