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 2whu_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVIAKQMTYK VYMSGTVNGH YFEVEGDGKG KPYEGEQTVK LTVTKGGPLP DATA SEQUENCE FAWDILSPQL XXXSIPFTKY PEDIPDYFKQ SFPEGYTWER SMNFEDGAVC DATA SEQUENCE TVSNDSSIQG NCFIYNVKIS GENFPPNGPV MQKKTQGWEP STERLFARDG DATA SEQUENCE MLIGNDYMAL KLEGGGHYLC EFKSTYKAKK PVRMPGRHEI DRKLDVTSHN DATA SEQUENCE RDYTSVEQCE IAIARHSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.619 174.600 0.032 0.000 1.055 2 S CA 0.000 58.218 58.200 0.030 0.000 1.107 2 S CB 0.000 63.218 63.200 0.031 0.000 0.593 3 V N 4.188 124.128 119.914 0.043 0.000 2.392 3 V HA 0.038 4.159 4.120 0.001 0.000 0.249 3 V C 0.903 176.990 176.094 -0.011 0.000 1.059 3 V CA 1.536 63.856 62.300 0.033 0.000 1.051 3 V CB -0.546 31.326 31.823 0.081 0.000 0.658 3 V HN 0.768 nan 8.190 nan 0.000 0.455 4 I N 0.495 121.080 120.570 0.026 0.000 2.382 4 I HA 0.590 4.761 4.170 0.001 0.000 0.285 4 I C 0.398 176.572 176.117 0.095 0.000 1.007 4 I CA -0.237 61.052 61.300 -0.018 0.000 1.142 4 I CB 1.315 39.283 38.000 -0.052 0.000 1.289 4 I HN 0.126 nan 8.210 nan 0.000 0.453 5 A N 6.197 129.038 122.820 0.035 0.000 2.251 5 A HA 0.378 4.699 4.320 0.001 0.000 0.278 5 A C 1.147 178.857 177.584 0.211 0.000 1.206 5 A CA -0.124 51.977 52.037 0.106 0.000 0.822 5 A CB 0.464 19.486 19.000 0.036 0.000 1.187 5 A HN 0.744 nan 8.150 nan 0.000 0.504 6 K N -1.280 119.236 120.400 0.194 0.000 2.243 6 K HA -0.009 4.312 4.320 0.001 0.000 0.201 6 K C 0.203 176.917 176.600 0.191 0.000 1.051 6 K CA 0.925 57.363 56.287 0.251 0.000 0.970 6 K CB 0.170 32.758 32.500 0.147 0.000 0.755 6 K HN 0.647 nan 8.250 nan 0.000 0.465 7 Q N 0.573 120.456 119.800 0.138 0.000 2.305 7 Q HA 0.417 4.758 4.340 0.001 0.000 0.271 7 Q C -1.310 174.767 176.000 0.128 0.000 1.046 7 Q CA -0.293 55.598 55.803 0.146 0.000 0.798 7 Q CB 1.510 30.316 28.738 0.113 0.000 1.286 7 Q HN -0.065 nan 8.270 nan 0.000 0.435 8 M N 1.357 121.084 119.600 0.212 0.000 2.664 8 M HA 0.617 5.098 4.480 0.001 0.000 0.279 8 M C -0.677 175.815 176.300 0.320 0.000 1.275 8 M CA -0.848 54.572 55.300 0.199 0.000 0.829 8 M CB 2.781 35.467 32.600 0.144 0.000 1.727 8 M HN 0.857 nan 8.290 nan 0.000 0.459 9 T N -1.508 113.182 114.554 0.227 0.000 2.883 9 T HA 0.893 5.244 4.350 0.001 0.000 0.284 9 T C -1.182 173.728 174.700 0.351 0.000 1.041 9 T CA -0.556 61.657 62.100 0.188 0.000 1.007 9 T CB 1.923 70.807 68.868 0.027 0.000 1.220 9 T HN 0.781 nan 8.240 nan 0.000 0.552 10 Y N -1.933 118.447 120.300 0.132 0.000 2.713 10 Y HA 0.834 5.384 4.550 0.001 0.000 0.335 10 Y C -1.569 174.319 175.900 -0.021 0.000 1.222 10 Y CA -1.434 56.707 58.100 0.067 0.000 1.061 10 Y CB 1.094 39.639 38.460 0.141 0.000 1.314 10 Y HN 0.883 nan 8.280 nan 0.000 0.453 11 K N 1.395 121.873 120.400 0.131 0.000 2.427 11 K HA 0.749 5.070 4.320 0.001 0.000 0.252 11 K C -2.247 174.383 176.600 0.049 0.000 0.931 11 K CA -0.834 55.429 56.287 -0.039 0.000 0.793 11 K CB 2.331 34.747 32.500 -0.140 0.000 1.211 11 K HN 0.946 nan 8.250 nan 0.000 0.426 12 V N 5.221 125.131 119.914 -0.006 0.000 2.709 12 V HA 0.630 4.751 4.120 0.001 0.000 0.308 12 V C -1.974 174.104 176.094 -0.027 0.000 1.062 12 V CA -0.422 61.988 62.300 0.183 0.000 0.901 12 V CB 1.270 33.350 31.823 0.430 0.000 1.003 12 V HN 0.786 nan 8.190 nan 0.000 0.425 13 Y N 6.649 127.070 120.300 0.202 0.000 2.329 13 Y HA 0.685 5.235 4.550 0.000 0.000 0.328 13 Y C 0.002 175.969 175.900 0.112 0.000 0.992 13 Y CA -0.554 57.629 58.100 0.138 0.000 1.151 13 Y CB 2.126 40.647 38.460 0.101 0.000 1.150 13 Y HN 0.770 nan 8.280 nan 0.000 0.450 14 M N 3.857 123.605 119.600 0.247 0.000 2.518 14 M HA 0.822 5.302 4.480 0.001 0.000 0.300 14 M C -1.363 174.951 176.300 0.022 0.000 1.175 14 M CA -0.211 55.181 55.300 0.154 0.000 0.890 14 M CB 1.883 34.615 32.600 0.220 0.000 1.710 14 M HN 0.628 nan 8.290 nan 0.000 0.453 15 S N 2.202 117.823 115.700 -0.131 0.000 2.552 15 S HA 1.005 5.476 4.470 0.001 0.000 0.272 15 S C -0.722 173.582 174.600 -0.494 0.000 1.150 15 S CA -0.176 57.742 58.200 -0.470 0.000 0.849 15 S CB 1.547 64.617 63.200 -0.217 0.000 1.113 15 S HN 1.388 nan 8.310 nan 0.000 0.458 16 G N 0.275 108.547 108.800 -0.880 0.000 2.335 16 G HA2 0.593 4.554 3.960 0.001 0.000 0.291 16 G HA3 0.593 4.554 3.960 0.001 0.000 0.291 16 G C -1.579 173.115 174.900 -0.344 0.000 1.261 16 G CA -0.111 44.752 45.100 -0.394 0.000 0.871 16 G HN 1.219 nan 8.290 nan 0.000 0.491 17 T N -0.799 113.788 114.554 0.055 0.000 2.956 17 T HA 0.650 5.001 4.350 0.001 0.000 0.312 17 T C -1.462 173.336 174.700 0.162 0.000 1.151 17 T CA -0.436 61.780 62.100 0.194 0.000 1.024 17 T CB 2.124 71.100 68.868 0.179 0.000 1.140 17 T HN 1.120 nan 8.240 nan 0.000 0.473 18 V N 3.030 123.006 119.914 0.104 0.000 2.653 18 V HA 0.372 4.492 4.120 0.001 0.000 0.298 18 V C -0.386 175.689 176.094 -0.032 0.000 1.097 18 V CA -1.031 61.209 62.300 -0.100 0.000 0.908 18 V CB 1.620 32.984 31.823 -0.765 0.000 1.024 18 V HN 0.997 nan 8.190 nan 0.000 0.435 19 N N 3.936 122.674 118.700 0.063 0.000 2.710 19 N HA -0.221 4.520 4.740 0.001 0.000 0.249 19 N C 1.163 176.734 175.510 0.102 0.000 1.059 19 N CA 2.222 55.324 53.050 0.087 0.000 0.720 19 N CB -0.847 37.692 38.487 0.087 0.000 0.983 19 N HN 1.553 nan 8.380 nan 0.000 0.544 20 G N -1.799 107.067 108.800 0.110 0.000 2.284 20 G HA2 -0.364 3.596 3.960 0.001 0.000 0.230 20 G HA3 -0.364 3.596 3.960 0.001 0.000 0.230 20 G C -0.031 174.970 174.900 0.169 0.000 1.021 20 G CA 0.398 45.569 45.100 0.119 0.000 0.619 20 G HN 0.808 nan 8.290 nan 0.000 0.510 21 H N 0.059 119.211 119.070 0.135 0.000 2.690 21 H HA 0.575 5.132 4.556 0.001 0.000 0.314 21 H C -0.337 175.175 175.328 0.307 0.000 1.069 21 H CA -0.393 55.782 56.048 0.213 0.000 1.436 21 H CB 0.344 30.244 29.762 0.230 0.000 1.462 21 H HN 0.295 nan 8.280 nan 0.000 0.511 22 Y N 6.925 127.152 120.300 -0.120 0.000 2.334 22 Y HA 0.382 4.932 4.550 0.001 0.000 0.328 22 Y C -1.349 174.665 175.900 0.191 0.000 1.130 22 Y CA -0.994 57.114 58.100 0.013 0.000 1.163 22 Y CB 0.367 38.780 38.460 -0.077 0.000 1.207 22 Y HN 0.621 nan 8.280 nan 0.000 0.471 23 F N 1.304 120.779 119.950 -0.792 0.000 2.741 23 F HA 0.793 5.321 4.527 0.001 0.000 0.313 23 F C -1.912 173.596 175.800 -0.487 0.000 1.153 23 F CA -1.231 56.544 58.000 -0.374 0.000 0.931 23 F CB 1.494 40.526 39.000 0.053 0.000 1.335 23 F HN 0.447 nan 8.300 nan 0.000 0.460 24 E N 0.466 120.633 120.200 -0.055 0.000 2.412 24 E HA 0.727 5.078 4.350 0.001 0.000 0.279 24 E C -1.963 174.783 176.600 0.244 0.000 0.984 24 E CA -1.276 55.121 56.400 -0.004 0.000 0.788 24 E CB 3.242 32.924 29.700 -0.029 0.000 1.277 24 E HN 0.539 nan 8.360 nan 0.000 0.455 25 V N 1.578 121.642 119.914 0.251 0.000 2.752 25 V HA 0.254 4.375 4.120 0.001 0.000 0.302 25 V C -1.274 174.962 176.094 0.235 0.000 1.133 25 V CA -0.655 61.819 62.300 0.291 0.000 0.919 25 V CB 2.064 34.114 31.823 0.378 0.000 1.026 25 V HN 0.613 nan 8.190 nan 0.000 0.429 26 E N 2.706 123.016 120.200 0.182 0.000 2.238 26 E HA 0.772 5.123 4.350 0.001 0.000 0.267 26 E C -0.248 176.386 176.600 0.058 0.000 0.887 26 E CA -0.786 55.663 56.400 0.083 0.000 0.769 26 E CB 3.003 32.733 29.700 0.050 0.000 1.187 26 E HN 0.816 nan 8.360 nan 0.000 0.416 27 G N 1.795 110.597 108.800 0.003 0.000 2.667 27 G HA2 0.378 4.339 3.960 0.001 0.000 0.298 27 G HA3 0.378 4.339 3.960 0.001 0.000 0.298 27 G C -1.247 173.603 174.900 -0.083 0.000 1.377 27 G CA -0.557 44.551 45.100 0.014 0.000 0.964 27 G HN 0.357 nan 8.290 nan 0.000 0.493 28 D N 0.079 120.400 120.400 -0.131 0.000 2.192 28 D HA 0.625 5.266 4.640 0.001 0.000 0.246 28 D C 0.170 176.243 176.300 -0.379 0.000 1.042 28 D CA 0.063 53.927 54.000 -0.226 0.000 0.847 28 D CB 2.304 43.013 40.800 -0.151 0.000 1.186 28 D HN 0.638 nan 8.370 nan 0.000 0.461 29 G N 0.628 109.000 108.800 -0.712 0.000 2.694 29 G HA2 0.738 4.698 3.960 0.001 0.000 0.290 29 G HA3 0.738 4.698 3.960 0.001 0.000 0.290 29 G C -1.429 173.024 174.900 -0.745 0.000 1.386 29 G CA -0.938 43.515 45.100 -1.077 0.000 0.872 29 G HN 0.475 nan 8.290 nan 0.000 0.475 30 K N -1.055 119.068 120.400 -0.460 0.000 2.610 30 K HA 0.721 5.042 4.320 0.001 0.000 0.267 30 K C -0.502 176.031 176.600 -0.111 0.000 0.943 30 K CA -0.547 55.664 56.287 -0.126 0.000 0.862 30 K CB 1.479 33.940 32.500 -0.065 0.000 1.376 30 K HN 1.686 nan 8.250 nan 0.000 0.412 31 G N 1.431 110.323 108.800 0.154 0.000 2.427 31 G HA2 0.414 4.375 3.960 0.001 0.000 0.306 31 G HA3 0.414 4.375 3.960 0.001 0.000 0.306 31 G C -1.866 173.364 174.900 0.551 0.000 1.280 31 G CA -1.188 44.056 45.100 0.239 0.000 0.837 31 G HN 0.418 nan 8.290 nan 0.000 0.482 32 K N 1.103 121.777 120.400 0.457 0.000 2.521 32 K HA 0.350 4.671 4.320 0.001 0.000 0.248 32 K C -2.257 174.492 176.600 0.249 0.000 0.978 32 K CA -1.632 54.842 56.287 0.312 0.000 0.947 32 K CB 3.079 35.709 32.500 0.215 0.000 1.165 32 K HN 0.031 nan 8.250 nan 0.000 0.445 33 P HA -0.144 nan 4.420 nan 0.000 0.221 33 P C 0.238 177.360 177.300 -0.297 0.000 1.145 33 P CA 1.105 63.983 63.100 -0.371 0.000 0.795 33 P CB 0.059 31.294 31.700 -0.775 0.000 0.775 34 Y N -0.937 119.391 120.300 0.046 0.000 2.523 34 Y HA 0.031 4.581 4.550 -0.000 0.000 0.279 34 Y C 2.069 178.012 175.900 0.071 0.000 1.139 34 Y CA 0.557 58.691 58.100 0.056 0.000 1.296 34 Y CB -0.314 38.171 38.460 0.041 0.000 1.045 34 Y HN -0.087 nan 8.280 nan 0.000 0.538 35 E N -0.677 119.638 120.200 0.191 0.000 2.340 35 E HA 0.157 4.508 4.350 0.001 0.000 0.194 35 E C 1.849 178.517 176.600 0.114 0.000 0.996 35 E CA 0.731 57.218 56.400 0.145 0.000 0.869 35 E CB -0.198 29.583 29.700 0.135 0.000 0.835 35 E HN 0.317 nan 8.360 nan 0.000 0.493 36 G N 1.505 110.379 108.800 0.125 0.000 2.132 36 G HA2 -0.268 3.693 3.960 0.001 0.000 0.228 36 G HA3 -0.268 3.693 3.960 0.001 0.000 0.228 36 G C -0.229 174.739 174.900 0.114 0.000 1.000 36 G CA 0.247 45.408 45.100 0.102 0.000 0.693 36 G HN 0.276 nan 8.290 nan 0.000 0.515 37 E N -0.005 120.292 120.200 0.163 0.000 2.222 37 E HA 0.634 4.984 4.350 0.001 0.000 0.267 37 E C 0.093 176.741 176.600 0.081 0.000 0.884 37 E CA -0.718 55.746 56.400 0.107 0.000 0.764 37 E CB 1.385 31.142 29.700 0.094 0.000 1.169 37 E HN 0.625 nan 8.360 nan 0.000 0.413 38 Q N 0.159 119.940 119.800 -0.031 0.000 2.472 38 Q HA 0.564 4.905 4.340 0.001 0.000 0.281 38 Q C -1.103 174.848 176.000 -0.081 0.000 0.997 38 Q CA -1.050 54.655 55.803 -0.162 0.000 0.828 38 Q CB 1.711 30.168 28.738 -0.469 0.000 1.443 38 Q HN 0.534 nan 8.270 nan 0.000 0.390 39 T N -1.751 112.750 114.554 -0.088 0.000 2.910 39 T HA 0.856 5.207 4.350 0.001 0.000 0.287 39 T C -0.727 173.927 174.700 -0.076 0.000 1.050 39 T CA -0.855 61.214 62.100 -0.052 0.000 1.011 39 T CB 1.944 70.780 68.868 -0.055 0.000 1.195 39 T HN 0.748 nan 8.240 nan 0.000 0.540 40 V N 0.018 119.906 119.914 -0.043 0.000 3.077 40 V HA 0.581 4.702 4.120 0.001 0.000 0.299 40 V C -2.014 174.054 176.094 -0.042 0.000 1.276 40 V CA -0.954 61.301 62.300 -0.075 0.000 0.993 40 V CB 2.288 34.158 31.823 0.077 0.000 1.076 40 V HN 1.027 nan 8.190 nan 0.000 0.434 41 K N 6.342 126.701 120.400 -0.068 0.000 2.323 41 K HA 0.674 4.995 4.320 0.001 0.000 0.259 41 K C -1.677 174.915 176.600 -0.013 0.000 0.947 41 K CA -0.805 55.452 56.287 -0.049 0.000 0.819 41 K CB 2.051 34.511 32.500 -0.066 0.000 1.109 41 K HN 0.324 nan 8.250 nan 0.000 0.429 42 L N 2.392 123.614 121.223 -0.001 0.000 2.329 42 L HA 0.440 4.781 4.340 0.001 0.000 0.279 42 L C 0.078 176.975 176.870 0.044 0.000 1.014 42 L CA -0.408 54.475 54.840 0.071 0.000 0.814 42 L CB 1.442 43.619 42.059 0.196 0.000 1.257 42 L HN 0.647 nan 8.230 nan 0.000 0.424 43 T N 1.763 116.368 114.554 0.085 0.000 2.823 43 T HA 0.459 4.809 4.350 0.001 0.000 0.279 43 T C 0.219 175.018 174.700 0.165 0.000 0.998 43 T CA -0.490 61.664 62.100 0.089 0.000 0.994 43 T CB 2.089 70.993 68.868 0.061 0.000 0.960 43 T HN 0.216 nan 8.240 nan 0.000 0.448 44 V N 4.155 124.170 119.914 0.169 0.000 2.287 44 V HA 0.066 4.187 4.120 0.001 0.000 0.246 44 V C 2.077 178.266 176.094 0.158 0.000 1.165 44 V CA 0.003 62.425 62.300 0.203 0.000 1.088 44 V CB -0.855 31.084 31.823 0.194 0.000 1.242 44 V HN 1.214 nan 8.190 nan 0.000 0.497 45 T N 0.296 114.944 114.554 0.157 0.000 2.918 45 T HA -0.143 4.207 4.350 0.001 0.000 0.271 45 T C 0.671 175.450 174.700 0.132 0.000 1.104 45 T CA 1.108 63.288 62.100 0.134 0.000 1.114 45 T CB 0.122 69.073 68.868 0.138 0.000 0.855 45 T HN 0.511 nan 8.240 nan 0.000 0.518 46 K N -0.684 119.808 120.400 0.153 0.000 2.579 46 K HA 0.428 4.748 4.320 0.001 0.000 0.257 46 K C 0.214 176.924 176.600 0.183 0.000 0.950 46 K CA 0.131 56.504 56.287 0.144 0.000 0.862 46 K CB 1.241 33.813 32.500 0.120 0.000 1.317 46 K HN 0.234 nan 8.250 nan 0.000 0.436 47 G N 1.771 110.689 108.800 0.197 0.000 2.157 47 G HA2 -0.220 3.741 3.960 0.001 0.000 0.248 47 G HA3 -0.220 3.741 3.960 0.001 0.000 0.248 47 G C 0.348 175.467 174.900 0.365 0.000 0.979 47 G CA -0.032 45.246 45.100 0.297 0.000 0.650 47 G HN 0.813 nan 8.290 nan 0.000 0.529 48 G N 0.767 109.695 108.800 0.215 0.000 2.483 48 G HA2 0.584 4.545 3.960 0.001 0.000 0.248 48 G HA3 0.584 4.545 3.960 0.001 0.000 0.248 48 G C -1.163 173.808 174.900 0.118 0.000 1.248 48 G CA -0.169 45.013 45.100 0.136 0.000 0.838 48 G HN 0.344 nan 8.290 nan 0.000 0.566 49 P HA 0.204 nan 4.420 nan 0.000 0.280 49 P C 0.123 177.377 177.300 -0.077 0.000 1.244 49 P CA -0.412 62.696 63.100 0.012 0.000 0.784 49 P CB 1.202 32.906 31.700 0.006 0.000 0.913 50 L N 5.549 126.647 121.223 -0.208 0.000 2.499 50 L HA 0.032 4.372 4.340 0.001 0.000 0.273 50 L C -0.694 175.905 176.870 -0.451 0.000 1.195 50 L CA -1.115 53.422 54.840 -0.505 0.000 0.882 50 L CB 0.173 41.676 42.059 -0.926 0.000 1.133 50 L HN 0.328 nan 8.230 nan 0.000 0.483 51 P HA -0.060 nan 4.420 nan 0.000 0.241 51 P C -0.221 177.013 177.300 -0.109 0.000 1.191 51 P CA 0.703 63.686 63.100 -0.195 0.000 0.771 51 P CB 0.034 31.653 31.700 -0.135 0.000 0.929 52 F N -1.405 118.334 119.950 -0.351 0.000 2.598 52 F HA 0.821 5.348 4.527 0.001 0.000 0.327 52 F C -0.033 175.531 175.800 -0.394 0.000 1.057 52 F CA -2.153 55.625 58.000 -0.370 0.000 0.957 52 F CB 0.392 39.133 39.000 -0.432 0.000 1.278 52 F HN -0.204 nan 8.300 nan 0.000 0.484 53 A N 2.922 125.556 122.820 -0.309 0.000 2.584 53 A HA -0.111 4.209 4.320 0.001 0.000 0.239 53 A C 0.863 178.186 177.584 -0.436 0.000 1.043 53 A CA 0.017 51.827 52.037 -0.379 0.000 0.756 53 A CB -0.402 18.434 19.000 -0.275 0.000 0.963 53 A HN 1.104 nan 8.150 nan 0.000 0.511 54 W N 2.419 123.337 121.300 -0.637 0.000 2.364 54 W HA -0.165 4.496 4.660 0.001 0.000 0.281 54 W C 0.360 176.788 176.519 -0.151 0.000 1.219 54 W CA 2.031 59.093 57.345 -0.472 0.000 1.220 54 W CB -0.066 29.092 29.460 -0.502 0.000 1.127 54 W HN 0.836 nan 8.180 nan 0.000 0.556 55 D N 0.952 121.294 120.400 -0.097 0.000 2.178 55 D HA -0.182 4.458 4.640 0.001 0.000 0.202 55 D C 2.146 178.634 176.300 0.314 0.000 0.974 55 D CA 1.858 55.939 54.000 0.134 0.000 0.841 55 D CB -0.551 40.208 40.800 -0.068 0.000 0.953 55 D HN 0.447 nan 8.370 nan 0.000 0.478 56 I N -1.526 119.143 120.570 0.165 0.000 2.454 56 I HA -0.173 3.998 4.170 0.001 0.000 0.254 56 I C 1.941 178.189 176.117 0.218 0.000 1.156 56 I CA 0.967 62.478 61.300 0.352 0.000 1.433 56 I CB -0.467 37.671 38.000 0.230 0.000 1.082 56 I HN -0.085 nan 8.210 nan 0.000 0.432 57 L N 0.679 121.858 121.223 -0.073 0.000 2.179 57 L HA -0.042 4.299 4.340 0.001 0.000 0.208 57 L C 2.760 179.603 176.870 -0.044 0.000 1.096 57 L CA 0.683 55.421 54.840 -0.171 0.000 0.779 57 L CB -0.820 40.861 42.059 -0.630 0.000 0.922 57 L HN 0.176 nan 8.230 nan 0.000 0.443 58 S N 0.915 116.630 115.700 0.024 0.000 2.401 58 S HA -0.156 4.315 4.470 0.001 0.000 0.236 58 S C -0.602 174.125 174.600 0.213 0.000 1.058 58 S CA 2.205 60.580 58.200 0.292 0.000 1.151 58 S CB -1.429 62.050 63.200 0.465 0.000 1.049 58 S HN 0.372 nan 8.310 nan 0.000 0.432 59 P HA 0.039 nan 4.420 nan 0.000 0.245 59 P C -0.019 177.361 177.300 0.133 0.000 1.212 59 P CA 0.625 63.766 63.100 0.069 0.000 0.774 59 P CB -0.081 31.603 31.700 -0.026 0.000 0.999 60 Q N -0.570 119.336 119.800 0.178 0.000 2.201 60 Q HA 0.311 4.651 4.340 0.001 0.000 0.217 60 Q C 0.551 176.682 176.000 0.219 0.000 0.860 60 Q CA -0.133 55.824 55.803 0.257 0.000 0.984 60 Q CB 0.402 29.301 28.738 0.269 0.000 1.095 60 Q HN 0.352 nan 8.270 nan 0.000 0.477 66 I N 0.859 121.191 120.570 -0.397 0.000 2.454 66 I HA 0.050 4.220 4.170 0.001 0.000 0.254 66 I C -1.012 174.836 176.117 -0.448 0.000 1.156 66 I CA 0.021 60.936 61.300 -0.641 0.000 1.433 66 I CB -2.848 34.179 38.000 -1.621 0.000 1.082 66 I HN 0.386 nan 8.210 nan 0.000 0.432 67 P HA -0.134 nan 4.420 nan 0.000 0.222 67 P C 0.684 177.736 177.300 -0.413 0.000 1.147 67 P CA 1.052 63.919 63.100 -0.388 0.000 0.790 67 P CB -0.236 30.968 31.700 -0.826 0.000 0.780 68 F N -0.033 119.780 119.950 -0.228 0.000 2.660 68 F HA 0.232 4.761 4.527 0.002 0.000 0.342 68 F C 0.399 176.139 175.800 -0.100 0.000 1.195 68 F CA 0.109 58.036 58.000 -0.121 0.000 1.300 68 F CB -0.742 38.230 39.000 -0.046 0.000 1.616 68 F HN -0.316 nan 8.300 nan 0.000 0.592 69 T N 0.735 115.307 114.554 0.030 0.000 2.881 69 T HA 0.163 4.514 4.350 0.001 0.000 0.291 69 T C -0.355 174.400 174.700 0.092 0.000 0.990 69 T CA -0.995 61.124 62.100 0.033 0.000 0.976 69 T CB 1.442 70.329 68.868 0.032 0.000 0.970 69 T HN 0.245 nan 8.240 nan 0.000 0.438 70 K N 3.889 124.314 120.400 0.043 0.000 2.363 70 K HA 0.192 4.513 4.320 0.001 0.000 0.289 70 K C -1.185 175.436 176.600 0.034 0.000 1.063 70 K CA -0.104 56.232 56.287 0.081 0.000 0.967 70 K CB 0.206 32.743 32.500 0.063 0.000 0.987 70 K HN 0.521 nan 8.250 nan 0.000 0.473 71 Y N 4.706 125.030 120.300 0.040 0.000 2.361 71 Y HA 0.304 4.856 4.550 0.002 0.000 0.332 71 Y C -1.760 174.150 175.900 0.017 0.000 1.101 71 Y CA -2.210 55.897 58.100 0.012 0.000 1.137 71 Y CB 1.228 39.688 38.460 -0.000 0.000 1.207 71 Y HN 0.650 nan 8.280 nan 0.000 0.463 72 P HA 0.145 nan 4.420 nan 0.000 0.278 72 P C 0.082 177.446 177.300 0.106 0.000 1.238 72 P CA -0.245 62.907 63.100 0.087 0.000 0.794 72 P CB 0.905 32.626 31.700 0.036 0.000 0.955 73 E N 0.971 121.221 120.200 0.084 0.000 2.253 73 E HA -0.238 4.113 4.350 0.001 0.000 0.202 73 E C 0.902 177.537 176.600 0.058 0.000 1.014 73 E CA 1.508 57.947 56.400 0.065 0.000 0.823 73 E CB -0.086 29.643 29.700 0.047 0.000 0.736 73 E HN 0.630 nan 8.360 nan 0.000 0.478 74 D N 0.154 120.596 120.400 0.071 0.000 2.328 74 D HA -0.018 4.623 4.640 0.001 0.000 0.221 74 D C 0.422 176.757 176.300 0.058 0.000 1.072 74 D CA 0.116 54.166 54.000 0.083 0.000 0.850 74 D CB 0.080 40.962 40.800 0.137 0.000 0.922 74 D HN 0.171 nan 8.370 nan 0.000 0.516 75 I N -0.280 120.302 120.570 0.020 0.000 2.436 75 I HA 0.331 4.501 4.170 0.001 0.000 0.289 75 I C -2.801 173.285 176.117 -0.052 0.000 1.010 75 I CA -2.728 58.554 61.300 -0.030 0.000 1.098 75 I CB 1.823 39.753 38.000 -0.116 0.000 1.266 75 I HN -0.433 nan 8.210 nan 0.000 0.434 76 P HA -0.031 nan 4.420 nan 0.000 0.259 76 P C -0.254 176.820 177.300 -0.377 0.000 1.211 76 P CA 0.125 63.124 63.100 -0.168 0.000 0.810 76 P CB 0.178 31.815 31.700 -0.105 0.000 0.815 77 D N 3.135 123.243 120.400 -0.487 0.000 2.745 77 D HA -0.090 4.551 4.640 0.001 0.000 0.229 77 D C 1.130 177.155 176.300 -0.457 0.000 1.088 77 D CA -0.210 53.294 54.000 -0.825 0.000 1.054 77 D CB -0.627 39.834 40.800 -0.564 0.000 1.132 77 D HN 0.315 nan 8.370 nan 0.000 0.464 78 Y N 1.435 121.388 120.300 -0.577 0.000 2.218 78 Y HA -0.419 4.133 4.550 0.003 0.000 0.272 78 Y C 1.142 176.684 175.900 -0.596 0.000 1.280 78 Y CA 2.025 59.782 58.100 -0.572 0.000 1.117 78 Y CB -0.490 37.513 38.460 -0.762 0.000 0.924 78 Y HN 0.241 nan 8.280 nan 0.000 0.522 79 F N -0.047 119.768 119.950 -0.225 0.000 2.060 79 F HA -0.157 4.370 4.527 0.001 0.000 0.295 79 F C 2.368 178.142 175.800 -0.044 0.000 1.120 79 F CA 1.930 59.764 58.000 -0.278 0.000 1.205 79 F CB -0.820 38.014 39.000 -0.278 0.000 0.986 79 F HN -0.115 nan 8.300 nan 0.000 0.470 80 K N 0.093 120.544 120.400 0.085 0.000 2.057 80 K HA -0.219 4.102 4.320 0.001 0.000 0.207 80 K C 2.033 178.716 176.600 0.137 0.000 1.049 80 K CA 1.499 57.850 56.287 0.108 0.000 0.931 80 K CB -0.533 31.955 32.500 -0.020 0.000 0.714 80 K HN 0.398 nan 8.250 nan 0.000 0.440 81 Q N 0.622 120.406 119.800 -0.027 0.000 2.152 81 Q HA -0.163 4.177 4.340 0.001 0.000 0.206 81 Q C 2.168 178.144 176.000 -0.040 0.000 0.985 81 Q CA 2.053 57.822 55.803 -0.056 0.000 0.863 81 Q CB -0.159 28.489 28.738 -0.150 0.000 0.904 81 Q HN 0.383 nan 8.270 nan 0.000 0.422 82 S N -0.652 114.987 115.700 -0.101 0.000 2.507 82 S HA -0.062 4.408 4.470 0.001 0.000 0.235 82 S C 0.405 174.918 174.600 -0.145 0.000 0.988 82 S CA 0.053 58.137 58.200 -0.193 0.000 0.944 82 S CB -0.172 62.836 63.200 -0.319 0.000 0.762 82 S HN 0.099 nan 8.310 nan 0.000 0.526 83 F N 2.465 122.453 119.950 0.062 0.000 2.380 83 F HA 0.417 4.943 4.527 -0.000 0.000 0.325 83 F C -1.298 174.532 175.800 0.049 0.000 1.136 83 F CA -2.202 55.859 58.000 0.103 0.000 1.171 83 F CB 0.712 39.818 39.000 0.177 0.000 1.230 83 F HN -0.081 nan 8.300 nan 0.000 0.554 84 P HA 0.008 nan 4.420 nan 0.000 0.245 84 P C 0.415 177.771 177.300 0.094 0.000 1.206 84 P CA 0.758 64.020 63.100 0.269 0.000 0.781 84 P CB 0.191 31.986 31.700 0.159 0.000 0.994 85 E N 0.217 120.391 120.200 -0.043 0.000 2.204 85 E HA 0.114 4.464 4.350 0.001 0.000 0.194 85 E C 1.540 177.980 176.600 -0.267 0.000 0.989 85 E CA 1.016 57.353 56.400 -0.106 0.000 0.824 85 E CB -0.872 28.773 29.700 -0.091 0.000 0.756 85 E HN 0.245 nan 8.360 nan 0.000 0.477 86 G N 0.071 108.490 108.800 -0.635 0.000 2.552 86 G HA2 -0.271 3.690 3.960 0.001 0.000 0.265 86 G HA3 -0.271 3.690 3.960 0.001 0.000 0.265 86 G C -0.258 174.436 174.900 -0.342 0.000 1.234 86 G CA 0.387 44.816 45.100 -1.119 0.000 0.944 86 G HN 0.450 nan 8.290 nan 0.000 0.568 87 Y N -2.958 117.169 120.300 -0.290 0.000 2.818 87 Y HA 0.755 5.305 4.550 -0.000 0.000 0.341 87 Y C -0.079 175.868 175.900 0.078 0.000 1.283 87 Y CA 0.144 58.209 58.100 -0.058 0.000 1.075 87 Y CB 0.789 39.258 38.460 0.016 0.000 1.370 87 Y HN 1.747 nan 8.280 nan 0.000 0.448 88 T N -1.290 113.419 114.554 0.259 0.000 2.841 88 T HA 0.796 5.147 4.350 0.001 0.000 0.296 88 T C -1.556 173.427 174.700 0.471 0.000 1.166 88 T CA -0.414 61.753 62.100 0.112 0.000 1.007 88 T CB 2.427 71.314 68.868 0.030 0.000 1.253 88 T HN 1.538 nan 8.240 nan 0.000 0.511 89 W N -0.649 120.788 121.300 0.229 0.000 2.937 89 W HA 0.742 5.402 4.660 0.000 0.000 0.360 89 W C -1.736 174.824 176.519 0.068 0.000 1.215 89 W CA -0.911 56.559 57.345 0.209 0.000 1.183 89 W CB 0.726 30.443 29.460 0.428 0.000 1.458 89 W HN 0.734 nan 8.180 nan 0.000 0.574 90 E N 1.405 121.882 120.200 0.462 0.000 2.367 90 E HA 0.608 4.958 4.350 0.001 0.000 0.273 90 E C -1.366 175.408 176.600 0.290 0.000 0.903 90 E CA -1.105 55.449 56.400 0.257 0.000 0.764 90 E CB 3.688 33.437 29.700 0.082 0.000 1.252 90 E HN 0.498 nan 8.360 nan 0.000 0.446 91 R N 0.292 120.911 120.500 0.197 0.000 2.629 91 R HA 0.448 4.789 4.340 0.001 0.000 0.266 91 R C -1.520 174.749 176.300 -0.052 0.000 1.051 91 R CA -0.341 55.781 56.100 0.036 0.000 0.895 91 R CB 1.614 31.947 30.300 0.055 0.000 1.246 91 R HN 0.665 nan 8.270 nan 0.000 0.459 92 S N 3.928 119.536 115.700 -0.154 0.000 2.568 92 S HA 0.643 5.113 4.470 0.001 0.000 0.293 92 S C -0.496 173.910 174.600 -0.323 0.000 1.089 92 S CA -1.003 57.092 58.200 -0.176 0.000 0.945 92 S CB 1.795 64.933 63.200 -0.104 0.000 1.077 92 S HN 0.557 nan 8.310 nan 0.000 0.485 93 M N 3.308 122.713 119.600 -0.326 0.000 2.134 93 M HA 0.413 4.893 4.480 0.001 0.000 0.310 93 M C -1.177 174.914 176.300 -0.349 0.000 0.966 93 M CA -0.542 54.472 55.300 -0.476 0.000 0.922 93 M CB 1.550 33.846 32.600 -0.507 0.000 1.537 93 M HN 0.625 nan 8.290 nan 0.000 0.424 94 N N 3.761 122.262 118.700 -0.332 0.000 2.479 94 N HA 0.484 5.225 4.740 0.001 0.000 0.261 94 N C -1.448 173.929 175.510 -0.221 0.000 0.979 94 N CA -0.221 52.718 53.050 -0.185 0.000 0.930 94 N CB 1.520 39.963 38.487 -0.074 0.000 1.172 94 N HN 0.389 nan 8.380 nan 0.000 0.499 95 F N 1.068 120.993 119.950 -0.041 0.000 2.379 95 F HA 0.142 4.669 4.527 0.001 0.000 0.332 95 F C 2.146 177.902 175.800 -0.073 0.000 1.096 95 F CA -0.845 57.089 58.000 -0.110 0.000 1.105 95 F CB 1.136 40.062 39.000 -0.124 0.000 1.189 95 F HN 0.484 nan 8.300 nan 0.000 0.515 96 E N 0.140 120.419 120.200 0.132 0.000 2.333 96 E HA -0.253 4.097 4.350 0.001 0.000 0.200 96 E C 0.186 176.892 176.600 0.177 0.000 1.010 96 E CA 1.709 58.191 56.400 0.136 0.000 0.841 96 E CB -0.449 29.337 29.700 0.144 0.000 0.757 96 E HN 0.685 nan 8.360 nan 0.000 0.508 97 D N -0.925 119.619 120.400 0.240 0.000 2.501 97 D HA 0.164 4.805 4.640 0.001 0.000 0.226 97 D C 1.157 177.509 176.300 0.088 0.000 1.198 97 D CA 0.076 54.181 54.000 0.175 0.000 0.830 97 D CB 0.389 41.323 40.800 0.223 0.000 1.014 97 D HN 0.294 nan 8.370 nan 0.000 0.496 98 G N -0.077 108.770 108.800 0.078 0.000 2.179 98 G HA2 -0.205 3.756 3.960 0.001 0.000 0.260 98 G HA3 -0.205 3.756 3.960 0.001 0.000 0.260 98 G C 0.573 175.447 174.900 -0.043 0.000 0.977 98 G CA 0.080 45.193 45.100 0.022 0.000 0.641 98 G HN 0.849 nan 8.290 nan 0.000 0.533 99 A N -0.508 122.249 122.820 -0.104 0.000 2.425 99 A HA 0.716 5.037 4.320 0.001 0.000 0.249 99 A C 0.335 177.834 177.584 -0.141 0.000 1.084 99 A CA 0.715 52.496 52.037 -0.427 0.000 0.781 99 A CB 1.127 19.514 19.000 -1.021 0.000 1.019 99 A HN 1.240 nan 8.150 nan 0.000 0.490 100 V N 0.871 120.676 119.914 -0.183 0.000 3.078 100 V HA 0.559 4.680 4.120 0.001 0.000 0.311 100 V C -0.340 175.801 176.094 0.078 0.000 1.138 100 V CA -0.471 61.839 62.300 0.017 0.000 1.007 100 V CB 2.124 33.934 31.823 -0.021 0.000 1.045 100 V HN 1.157 nan 8.190 nan 0.000 0.432 101 C N 1.190 120.553 119.300 0.106 0.000 3.171 101 C HA 0.936 5.396 4.460 0.001 0.000 0.308 101 C C -0.027 174.982 174.990 0.033 0.000 1.334 101 C CA -0.515 58.579 59.018 0.127 0.000 1.473 101 C CB 2.128 30.004 27.740 0.227 0.000 1.866 101 C HN 1.065 nan 8.230 nan 0.000 0.465 102 T N -1.074 113.504 114.554 0.039 0.000 2.900 102 T HA 0.847 5.198 4.350 0.001 0.000 0.303 102 T C -1.487 173.231 174.700 0.031 0.000 1.142 102 T CA -0.499 61.608 62.100 0.012 0.000 1.007 102 T CB 1.389 70.260 68.868 0.003 0.000 1.156 102 T HN 0.629 nan 8.240 nan 0.000 0.490 103 V N 2.088 122.023 119.914 0.036 0.000 2.932 103 V HA 0.824 4.945 4.120 0.001 0.000 0.307 103 V C -0.373 175.712 176.094 -0.015 0.000 1.147 103 V CA -0.613 61.712 62.300 0.041 0.000 0.951 103 V CB 2.257 34.177 31.823 0.162 0.000 1.031 103 V HN 1.407 nan 8.190 nan 0.000 0.426 104 S N 3.191 118.795 115.700 -0.159 0.000 2.632 104 S HA 0.866 5.336 4.470 0.001 0.000 0.289 104 S C -0.955 173.287 174.600 -0.597 0.000 1.115 104 S CA -0.794 57.216 58.200 -0.317 0.000 0.889 104 S CB 2.385 65.484 63.200 -0.169 0.000 1.116 104 S HN 1.021 nan 8.310 nan 0.000 0.486 105 N N -0.440 117.754 118.700 -0.844 0.000 2.405 105 N HA 0.481 5.222 4.740 0.001 0.000 0.274 105 N C -2.516 172.671 175.510 -0.538 0.000 1.170 105 N CA -0.501 52.053 53.050 -0.826 0.000 0.848 105 N CB 2.299 39.871 38.487 -1.524 0.000 1.629 105 N HN 0.818 nan 8.380 nan 0.000 0.481 106 D N 0.701 120.927 120.400 -0.291 0.000 2.391 106 D HA 0.474 5.115 4.640 0.001 0.000 0.245 106 D C -1.470 174.768 176.300 -0.104 0.000 1.069 106 D CA -0.377 53.510 54.000 -0.188 0.000 0.831 106 D CB 1.495 42.238 40.800 -0.095 0.000 1.204 106 D HN 0.358 nan 8.370 nan 0.000 0.503 107 S N 1.896 117.470 115.700 -0.209 0.000 2.640 107 S HA 0.567 5.037 4.470 0.001 0.000 0.320 107 S C -0.544 174.039 174.600 -0.029 0.000 1.097 107 S CA -0.732 57.462 58.200 -0.010 0.000 1.092 107 S CB 1.126 64.140 63.200 -0.309 0.000 0.988 107 S HN 0.572 nan 8.310 nan 0.000 0.470 108 S N 3.291 119.094 115.700 0.173 0.000 2.998 108 S HA 0.873 5.343 4.470 0.001 0.000 0.307 108 S C -0.554 174.332 174.600 0.478 0.000 1.063 108 S CA -0.750 57.599 58.200 0.250 0.000 0.895 108 S CB 0.768 64.023 63.200 0.092 0.000 1.362 108 S HN 0.631 nan 8.310 nan 0.000 0.657 109 I N -0.146 120.621 120.570 0.328 0.000 3.066 109 I HA 0.560 4.730 4.170 0.001 0.000 0.307 109 I C -2.502 173.651 176.117 0.060 0.000 1.366 109 I CA -0.437 60.972 61.300 0.183 0.000 0.972 109 I CB 2.240 40.373 38.000 0.223 0.000 1.307 109 I HN 0.891 nan 8.210 nan 0.000 0.470 110 Q N 4.463 124.239 119.800 -0.040 0.000 3.025 110 Q HA 0.529 4.870 4.340 0.001 0.000 0.216 110 Q C -0.184 175.768 176.000 -0.079 0.000 0.828 110 Q CA 0.314 56.099 55.803 -0.030 0.000 0.806 110 Q CB 1.144 29.880 28.738 -0.003 0.000 1.423 110 Q HN 1.209 nan 8.270 nan 0.000 0.455 111 G N 3.499 112.253 108.800 -0.077 0.000 2.646 111 G HA2 -0.427 3.533 3.960 0.001 0.000 0.324 111 G HA3 -0.427 3.533 3.960 0.001 0.000 0.324 111 G C 0.496 175.295 174.900 -0.168 0.000 1.195 111 G CA 0.544 45.589 45.100 -0.092 0.000 0.976 111 G HN 0.595 nan 8.290 nan 0.000 0.546 112 N N 0.485 119.097 118.700 -0.148 0.000 2.295 112 N HA 0.350 5.091 4.740 0.001 0.000 0.221 112 N C -0.569 174.799 175.510 -0.237 0.000 1.129 112 N CA 0.629 53.565 53.050 -0.189 0.000 0.836 112 N CB 0.064 38.497 38.487 -0.090 0.000 1.040 112 N HN 0.660 nan 8.380 nan 0.000 0.494 113 C N 0.530 119.661 119.300 -0.281 0.000 2.481 113 C HA 0.540 5.000 4.460 0.001 0.000 0.324 113 C C -0.705 174.125 174.990 -0.266 0.000 1.170 113 C CA -1.050 57.862 59.018 -0.176 0.000 1.361 113 C CB -0.736 26.968 27.740 -0.059 0.000 1.977 113 C HN 0.145 nan 8.230 nan 0.000 0.459 114 F N 4.675 124.611 119.950 -0.024 0.000 2.371 114 F HA 0.675 5.203 4.527 0.001 0.000 0.329 114 F C 0.538 176.189 175.800 -0.248 0.000 1.107 114 F CA -0.452 57.447 58.000 -0.168 0.000 1.137 114 F CB 0.809 39.602 39.000 -0.346 0.000 1.214 114 F HN 0.310 nan 8.300 nan 0.000 0.536 115 I N 2.281 122.835 120.570 -0.028 0.000 2.466 115 I HA 0.299 4.469 4.170 0.001 0.000 0.289 115 I C -1.410 174.714 176.117 0.012 0.000 1.026 115 I CA -0.663 60.636 61.300 -0.003 0.000 1.078 115 I CB 1.361 39.441 38.000 0.133 0.000 1.249 115 I HN 0.343 nan 8.210 nan 0.000 0.429 116 Y N 4.742 125.180 120.300 0.230 0.000 2.376 116 Y HA 0.436 4.987 4.550 0.001 0.000 0.340 116 Y C -0.036 175.971 175.900 0.179 0.000 0.965 116 Y CA -1.380 56.805 58.100 0.141 0.000 1.078 116 Y CB 1.497 40.023 38.460 0.109 0.000 1.193 116 Y HN 0.422 nan 8.280 nan 0.000 0.452 117 N N 2.551 121.404 118.700 0.255 0.000 2.442 117 N HA 0.500 5.240 4.740 0.001 0.000 0.274 117 N C -1.895 173.634 175.510 0.032 0.000 1.002 117 N CA -0.162 52.990 53.050 0.169 0.000 0.910 117 N CB 1.917 40.457 38.487 0.089 0.000 1.244 117 N HN 0.584 nan 8.380 nan 0.000 0.492 118 V N 3.333 123.272 119.914 0.041 0.000 2.823 118 V HA 0.688 4.808 4.120 0.001 0.000 0.312 118 V C -1.401 174.672 176.094 -0.034 0.000 1.072 118 V CA -0.561 61.702 62.300 -0.063 0.000 0.937 118 V CB 1.865 33.663 31.823 -0.041 0.000 1.013 118 V HN 0.552 nan 8.190 nan 0.000 0.430 119 K N 5.702 126.058 120.400 -0.073 0.000 2.469 119 K HA 0.671 4.991 4.320 0.001 0.000 0.254 119 K C -1.406 175.187 176.600 -0.012 0.000 0.939 119 K CA -0.654 55.609 56.287 -0.040 0.000 0.812 119 K CB 2.973 35.447 32.500 -0.043 0.000 1.301 119 K HN 0.752 nan 8.250 nan 0.000 0.433 120 I N -0.461 120.117 120.570 0.013 0.000 2.619 120 I HA 0.367 4.537 4.170 0.001 0.000 0.292 120 I C -1.441 174.724 176.117 0.080 0.000 1.100 120 I CA -0.015 61.329 61.300 0.074 0.000 1.043 120 I CB 2.263 40.369 38.000 0.176 0.000 1.239 120 I HN 0.649 nan 8.210 nan 0.000 0.420 121 S N 4.283 120.033 115.700 0.084 0.000 2.538 121 S HA 0.962 5.432 4.470 0.001 0.000 0.288 121 S C -0.730 173.935 174.600 0.107 0.000 1.108 121 S CA -0.124 58.126 58.200 0.083 0.000 0.971 121 S CB 1.496 64.726 63.200 0.050 0.000 1.041 121 S HN 1.107 nan 8.310 nan 0.000 0.483 122 G N 2.586 111.458 108.800 0.119 0.000 2.759 122 G HA2 0.634 4.595 3.960 0.001 0.000 0.297 122 G HA3 0.634 4.595 3.960 0.001 0.000 0.297 122 G C -1.604 173.387 174.900 0.153 0.000 1.434 122 G CA -0.647 44.561 45.100 0.180 0.000 0.980 122 G HN 0.784 nan 8.290 nan 0.000 0.531 123 E N 0.149 120.385 120.200 0.060 0.000 2.439 123 E HA 0.456 4.807 4.350 0.001 0.000 0.279 123 E C -0.210 176.239 176.600 -0.252 0.000 1.077 123 E CA -0.818 55.580 56.400 -0.004 0.000 0.849 123 E CB 1.285 30.991 29.700 0.011 0.000 1.408 123 E HN 0.842 nan 8.360 nan 0.000 0.457 124 N N -0.821 117.794 118.700 -0.142 0.000 2.926 124 N HA -0.146 4.594 4.740 0.001 0.000 0.249 124 N C -1.796 173.559 175.510 -0.258 0.000 1.100 124 N CA 0.541 53.499 53.050 -0.155 0.000 0.777 124 N CB -1.838 36.570 38.487 -0.132 0.000 1.112 124 N HN 0.424 nan 8.380 nan 0.000 0.552 125 F N 1.205 121.137 119.950 -0.030 0.000 2.444 125 F HA 0.364 4.891 4.527 0.001 0.000 0.360 125 F C -1.424 174.343 175.800 -0.055 0.000 1.106 125 F CA -1.748 56.211 58.000 -0.067 0.000 1.170 125 F CB 0.477 39.407 39.000 -0.116 0.000 1.113 125 F HN -0.021 nan 8.300 nan 0.000 0.521 126 P HA 0.089 nan 4.420 nan 0.000 0.267 126 P C -2.132 175.188 177.300 0.033 0.000 1.205 126 P CA -1.124 62.001 63.100 0.041 0.000 0.765 126 P CB 0.516 32.225 31.700 0.015 0.000 0.828 127 P HA -0.083 nan 4.420 nan 0.000 0.222 127 P C 0.276 177.570 177.300 -0.010 0.000 1.147 127 P CA 1.410 64.518 63.100 0.014 0.000 0.790 127 P CB 0.069 31.778 31.700 0.016 0.000 0.780 128 N N -0.971 117.717 118.700 -0.019 0.000 2.401 128 N HA 0.149 4.890 4.740 0.001 0.000 0.264 128 N C 0.732 176.208 175.510 -0.058 0.000 1.238 128 N CA 0.039 53.068 53.050 -0.036 0.000 0.889 128 N CB 0.979 39.449 38.487 -0.028 0.000 1.196 128 N HN 0.061 nan 8.380 nan 0.000 0.511 129 G N 1.566 110.325 108.800 -0.068 0.000 2.557 129 G HA2 0.246 4.207 3.960 0.001 0.000 0.292 129 G HA3 0.246 4.207 3.960 0.001 0.000 0.292 129 G C -1.399 173.384 174.900 -0.194 0.000 1.237 129 G CA -0.862 44.160 45.100 -0.129 0.000 0.978 129 G HN -0.101 nan 8.290 nan 0.000 0.498 130 P HA -0.007 nan 4.420 nan 0.000 0.231 130 P C 1.731 178.846 177.300 -0.308 0.000 1.168 130 P CA 0.269 63.177 63.100 -0.320 0.000 0.779 130 P CB 0.300 31.747 31.700 -0.423 0.000 0.844 131 V N 0.142 119.856 119.914 -0.334 0.000 2.323 131 V HA -0.156 3.964 4.120 0.001 0.000 0.244 131 V C 2.566 178.503 176.094 -0.262 0.000 1.041 131 V CA 1.606 63.697 62.300 -0.348 0.000 1.025 131 V CB -0.987 30.468 31.823 -0.613 0.000 0.656 131 V HN 0.020 nan 8.190 nan 0.000 0.451 132 M N -0.624 118.870 119.600 -0.177 0.000 2.394 132 M HA -0.017 4.464 4.480 0.001 0.000 0.264 132 M C 1.895 178.134 176.300 -0.102 0.000 1.073 132 M CA 1.161 56.398 55.300 -0.105 0.000 1.111 132 M CB -0.919 31.658 32.600 -0.039 0.000 1.401 132 M HN 0.335 nan 8.290 nan 0.000 0.448 133 Q N 0.647 120.374 119.800 -0.122 0.000 2.403 133 Q HA 0.080 4.421 4.340 0.001 0.000 0.203 133 Q C 0.024 175.951 176.000 -0.122 0.000 0.932 133 Q CA 0.084 55.823 55.803 -0.107 0.000 0.945 133 Q CB 0.121 28.800 28.738 -0.098 0.000 1.045 133 Q HN 0.441 nan 8.270 nan 0.000 0.511 134 K N 0.816 121.120 120.400 -0.160 0.000 3.244 134 K HA -0.141 4.180 4.320 0.001 0.000 0.270 134 K C 0.041 176.554 176.600 -0.146 0.000 1.016 134 K CA 0.295 56.474 56.287 -0.179 0.000 0.754 134 K CB -0.423 31.974 32.500 -0.172 0.000 1.326 134 K HN -0.027 nan 8.250 nan 0.000 0.465 135 K N -0.186 120.123 120.400 -0.153 0.000 2.478 135 K HA 0.056 4.377 4.320 0.001 0.000 0.205 135 K C 0.526 177.049 176.600 -0.128 0.000 1.033 135 K CA 0.375 56.588 56.287 -0.123 0.000 1.091 135 K CB 0.852 33.279 32.500 -0.121 0.000 0.844 135 K HN 0.517 nan 8.250 nan 0.000 0.507 136 T N -1.716 112.747 114.554 -0.151 0.000 2.881 136 T HA 0.362 4.713 4.350 0.001 0.000 0.278 136 T C 0.538 175.176 174.700 -0.102 0.000 0.982 136 T CA -0.519 61.498 62.100 -0.139 0.000 0.989 136 T CB 1.593 70.354 68.868 -0.180 0.000 1.058 136 T HN 0.059 nan 8.240 nan 0.000 0.529 137 Q N -0.157 119.590 119.800 -0.089 0.000 2.063 137 Q HA 0.436 4.776 4.340 0.001 0.000 0.258 137 Q C 0.281 176.274 176.000 -0.011 0.000 0.855 137 Q CA -0.324 55.460 55.803 -0.031 0.000 1.057 137 Q CB 0.906 29.631 28.738 -0.022 0.000 1.267 137 Q HN 1.323 nan 8.270 nan 0.000 0.419 138 G N 0.478 109.238 108.800 -0.066 0.000 2.603 138 G HA2 -0.179 3.781 3.960 0.001 0.000 0.686 138 G HA3 -0.179 3.781 3.960 0.001 0.000 0.686 138 G C -1.485 173.377 174.900 -0.064 0.000 1.286 138 G CA -1.073 44.016 45.100 -0.018 0.000 0.871 138 G HN 0.166 nan 8.290 nan 0.000 0.568 139 W N 0.493 121.860 121.300 0.112 0.000 2.449 139 W HA 0.605 5.266 4.660 0.002 0.000 0.331 139 W C 0.601 177.158 176.519 0.063 0.000 1.119 139 W CA -0.626 56.771 57.345 0.087 0.000 1.240 139 W CB 1.222 30.712 29.460 0.050 0.000 1.251 139 W HN 0.435 nan 8.180 nan 0.000 0.576 140 E N 3.721 124.108 120.200 0.311 0.000 2.338 140 E HA 0.142 4.492 4.350 0.001 0.000 0.272 140 E C -1.893 174.777 176.600 0.115 0.000 1.029 140 E CA -1.635 54.870 56.400 0.175 0.000 0.872 140 E CB 0.035 29.795 29.700 0.100 0.000 1.015 140 E HN 0.033 nan 8.360 nan 0.000 0.417 141 P HA -0.140 nan 4.420 nan 0.000 0.265 141 P C -0.223 177.063 177.300 -0.024 0.000 1.167 141 P CA 0.562 63.671 63.100 0.015 0.000 0.760 141 P CB 0.517 32.226 31.700 0.015 0.000 0.783 142 S N 0.952 116.607 115.700 -0.075 0.000 2.903 142 S HA 0.775 5.246 4.470 0.001 0.000 0.314 142 S C -0.961 173.569 174.600 -0.117 0.000 1.177 142 S CA -0.581 57.553 58.200 -0.111 0.000 0.859 142 S CB 1.572 64.652 63.200 -0.201 0.000 1.265 142 S HN 0.366 nan 8.310 nan 0.000 0.584 143 T N 1.014 115.489 114.554 -0.133 0.000 3.143 143 T HA 0.444 4.794 4.350 0.001 0.000 0.312 143 T C -1.497 173.113 174.700 -0.151 0.000 0.986 143 T CA -0.481 61.549 62.100 -0.117 0.000 1.024 143 T CB 1.399 70.227 68.868 -0.066 0.000 1.030 143 T HN 0.691 nan 8.240 nan 0.000 0.448 144 E N 2.637 122.738 120.200 -0.166 0.000 2.200 144 E HA 0.314 4.665 4.350 0.001 0.000 0.283 144 E C -0.460 176.053 176.600 -0.144 0.000 1.015 144 E CA -0.760 55.536 56.400 -0.172 0.000 0.819 144 E CB 0.766 30.367 29.700 -0.166 0.000 1.081 144 E HN 0.364 nan 8.360 nan 0.000 0.397 145 R N 4.154 124.582 120.500 -0.119 0.000 2.205 145 R HA 0.299 4.640 4.340 0.001 0.000 0.342 145 R C -0.830 175.437 176.300 -0.054 0.000 1.058 145 R CA -0.311 55.745 56.100 -0.074 0.000 0.904 145 R CB 0.399 30.692 30.300 -0.013 0.000 1.089 145 R HN 0.342 nan 8.270 nan 0.000 0.471 146 L N 4.741 125.868 121.223 -0.159 0.000 2.334 146 L HA 0.635 4.975 4.340 0.001 0.000 0.276 146 L C -0.564 176.309 176.870 0.006 0.000 1.014 146 L CA -0.689 54.052 54.840 -0.165 0.000 0.815 146 L CB 1.113 42.946 42.059 -0.376 0.000 1.268 146 L HN 0.467 nan 8.230 nan 0.000 0.428 147 F N 0.453 120.343 119.950 -0.099 0.000 2.619 147 F HA 0.920 5.448 4.527 0.001 0.000 0.308 147 F C -0.359 175.408 175.800 -0.054 0.000 1.097 147 F CA -1.332 56.643 58.000 -0.042 0.000 0.953 147 F CB 1.052 40.033 39.000 -0.032 0.000 1.287 147 F HN 0.542 nan 8.300 nan 0.000 0.446 148 A N 3.228 126.063 122.820 0.025 0.000 2.407 148 A HA 0.705 5.026 4.320 0.001 0.000 0.248 148 A C -0.175 177.379 177.584 -0.050 0.000 1.082 148 A CA -0.519 51.459 52.037 -0.098 0.000 0.785 148 A CB 0.495 19.483 19.000 -0.020 0.000 1.020 148 A HN 0.942 nan 8.150 nan 0.000 0.489 149 R N 2.064 122.487 120.500 -0.128 0.000 2.658 149 R HA 0.188 4.529 4.340 0.001 0.000 0.287 149 R C -1.421 174.855 176.300 -0.040 0.000 1.209 149 R CA -0.319 55.757 56.100 -0.040 0.000 1.046 149 R CB 0.568 30.840 30.300 -0.048 0.000 1.247 149 R HN 0.900 nan 8.270 nan 0.000 0.405 150 D N 3.266 123.666 120.400 -0.001 0.000 2.751 150 D HA -0.203 4.437 4.640 0.001 0.000 0.233 150 D C 0.806 177.110 176.300 0.008 0.000 1.149 150 D CA 1.904 55.907 54.000 0.006 0.000 0.682 150 D CB -1.011 39.793 40.800 0.007 0.000 1.068 150 D HN 1.099 nan 8.370 nan 0.000 0.429 151 G N -1.223 107.580 108.800 0.005 0.000 2.212 151 G HA2 -0.390 3.570 3.960 0.001 0.000 0.266 151 G HA3 -0.390 3.570 3.960 0.001 0.000 0.266 151 G C 0.521 175.451 174.900 0.050 0.000 0.978 151 G CA 0.893 46.018 45.100 0.042 0.000 0.632 151 G HN 0.467 nan 8.290 nan 0.000 0.537 152 M N -0.408 119.173 119.600 -0.031 0.000 2.197 152 M HA 0.672 5.152 4.480 0.001 0.000 0.305 152 M C 0.037 176.143 176.300 -0.323 0.000 1.162 152 M CA -0.648 54.603 55.300 -0.081 0.000 1.099 152 M CB 0.898 33.461 32.600 -0.063 0.000 1.430 152 M HN 0.054 nan 8.290 nan 0.000 0.481 153 L N 1.796 122.765 121.223 -0.423 0.000 2.322 153 L HA 0.518 4.859 4.340 0.001 0.000 0.281 153 L C -0.878 175.749 176.870 -0.404 0.000 1.014 153 L CA -0.430 54.125 54.840 -0.475 0.000 0.815 153 L CB 1.311 43.045 42.059 -0.541 0.000 1.247 153 L HN 0.413 nan 8.230 nan 0.000 0.421 154 I N 3.005 123.182 120.570 -0.656 0.000 2.437 154 I HA 0.657 4.828 4.170 0.001 0.000 0.298 154 I C 0.638 176.513 176.117 -0.404 0.000 0.984 154 I CA -0.671 60.225 61.300 -0.673 0.000 1.214 154 I CB 1.218 38.571 38.000 -1.078 0.000 1.365 154 I HN 0.638 nan 8.210 nan 0.000 0.469 155 G N 4.935 113.566 108.800 -0.282 0.000 2.617 155 G HA2 0.562 4.522 3.960 0.001 0.000 0.306 155 G HA3 0.562 4.522 3.960 0.001 0.000 0.306 155 G C -0.972 173.846 174.900 -0.138 0.000 1.360 155 G CA -0.488 44.515 45.100 -0.161 0.000 0.983 155 G HN 0.580 nan 8.290 nan 0.000 0.496 156 N N 1.000 119.621 118.700 -0.131 0.000 2.369 156 N HA 0.400 5.141 4.740 0.001 0.000 0.287 156 N C -2.290 172.985 175.510 -0.391 0.000 1.067 156 N CA -0.494 52.411 53.050 -0.241 0.000 0.888 156 N CB 3.125 41.505 38.487 -0.178 0.000 1.616 156 N HN 0.513 nan 8.380 nan 0.000 0.482 157 D N 1.720 121.770 120.400 -0.582 0.000 2.966 157 D HA 0.215 4.856 4.640 0.001 0.000 0.222 157 D C -1.357 174.475 176.300 -0.780 0.000 1.292 157 D CA -0.266 53.367 54.000 -0.611 0.000 0.907 157 D CB 0.821 41.338 40.800 -0.472 0.000 1.621 157 D HN 0.268 nan 8.370 nan 0.000 0.557 158 Y N 3.249 123.482 120.300 -0.111 0.000 2.535 158 Y HA 0.370 4.921 4.550 0.001 0.000 0.349 158 Y C 0.761 176.592 175.900 -0.115 0.000 0.992 158 Y CA -0.556 57.493 58.100 -0.085 0.000 1.248 158 Y CB 0.556 38.985 38.460 -0.051 0.000 1.124 158 Y HN 0.103 nan 8.280 nan 0.000 0.520 159 M N 2.852 122.424 119.600 -0.046 0.000 2.367 159 M HA 0.737 5.218 4.480 0.001 0.000 0.339 159 M C -0.203 176.232 176.300 0.225 0.000 1.177 159 M CA -0.684 54.601 55.300 -0.024 0.000 1.068 159 M CB 1.784 34.172 32.600 -0.352 0.000 1.602 159 M HN 0.651 nan 8.290 nan 0.000 0.457 160 A N 3.124 126.115 122.820 0.284 0.000 2.393 160 A HA 0.812 5.133 4.320 0.001 0.000 0.306 160 A C -1.331 176.425 177.584 0.286 0.000 1.050 160 A CA -0.672 51.498 52.037 0.222 0.000 0.724 160 A CB 1.414 20.391 19.000 -0.039 0.000 1.248 160 A HN 0.863 nan 8.150 nan 0.000 0.424 161 L N 2.605 123.914 121.223 0.144 0.000 2.287 161 L HA 0.364 4.705 4.340 0.001 0.000 0.287 161 L C 0.140 177.092 176.870 0.138 0.000 1.022 161 L CA -0.517 54.248 54.840 -0.125 0.000 0.814 161 L CB 1.635 43.497 42.059 -0.329 0.000 1.217 161 L HN 0.730 nan 8.230 nan 0.000 0.420 162 K N 4.413 124.874 120.400 0.102 0.000 2.382 162 K HA 0.339 4.660 4.320 0.001 0.000 0.275 162 K C -0.765 175.800 176.600 -0.058 0.000 1.009 162 K CA -0.049 56.258 56.287 0.032 0.000 0.970 162 K CB 0.714 33.229 32.500 0.025 0.000 0.934 162 K HN 0.437 nan 8.250 nan 0.000 0.479 163 L N 1.430 122.582 121.223 -0.118 0.000 2.322 163 L HA 0.292 4.632 4.340 0.001 0.000 0.269 163 L C 0.327 177.140 176.870 -0.095 0.000 1.012 163 L CA -0.955 53.826 54.840 -0.098 0.000 0.815 163 L CB 1.463 43.470 42.059 -0.087 0.000 1.295 163 L HN 0.641 nan 8.230 nan 0.000 0.438 164 E N 0.704 120.857 120.200 -0.078 0.000 2.480 164 E HA 0.198 4.548 4.350 0.001 0.000 0.258 164 E C 0.901 177.464 176.600 -0.061 0.000 0.984 164 E CA 1.031 57.395 56.400 -0.061 0.000 0.930 164 E CB 0.278 29.944 29.700 -0.056 0.000 0.936 164 E HN 0.751 nan 8.360 nan 0.000 0.466 165 G N 2.916 111.684 108.800 -0.053 0.000 2.175 165 G HA2 -0.269 3.691 3.960 0.001 0.000 0.244 165 G HA3 -0.269 3.691 3.960 0.001 0.000 0.244 165 G C 0.870 175.734 174.900 -0.061 0.000 0.982 165 G CA 0.205 45.276 45.100 -0.048 0.000 0.641 165 G HN 1.632 nan 8.290 nan 0.000 0.527 166 G N -1.216 107.529 108.800 -0.091 0.000 2.213 166 G HA2 0.193 4.154 3.960 0.001 0.000 0.226 166 G HA3 0.193 4.154 3.960 0.001 0.000 0.226 166 G C 1.832 176.616 174.900 -0.192 0.000 0.992 166 G CA 0.956 45.983 45.100 -0.122 0.000 0.632 166 G HN 2.121 nan 8.290 nan 0.000 0.511 167 G N -0.678 108.030 108.800 -0.153 0.000 2.504 167 G HA2 0.447 4.408 3.960 0.001 0.000 0.291 167 G HA3 0.447 4.408 3.960 0.001 0.000 0.291 167 G C -0.193 174.493 174.900 -0.356 0.000 1.345 167 G CA 0.638 45.647 45.100 -0.151 0.000 1.090 167 G HN 0.870 nan 8.290 nan 0.000 0.591 168 H N -3.120 115.997 119.070 0.079 0.000 3.046 168 H HA 0.356 4.913 4.556 0.001 0.000 0.363 168 H C -1.863 173.585 175.328 0.200 0.000 1.203 168 H CA -0.586 55.530 56.048 0.113 0.000 1.169 168 H CB 2.274 32.093 29.762 0.095 0.000 1.851 168 H HN 0.491 nan 8.280 nan 0.000 0.546 169 Y N 3.831 124.255 120.300 0.207 0.000 2.426 169 Y HA 0.376 4.926 4.550 0.001 0.000 0.325 169 Y C -1.566 174.491 175.900 0.262 0.000 0.989 169 Y CA -0.857 57.349 58.100 0.177 0.000 1.284 169 Y CB 0.247 38.766 38.460 0.100 0.000 1.104 169 Y HN 0.471 nan 8.280 nan 0.000 0.481 170 L N 4.689 125.956 121.223 0.075 0.000 2.466 170 L HA 0.519 4.860 4.340 0.001 0.000 0.257 170 L C -0.269 176.601 176.870 0.000 0.000 1.189 170 L CA -0.741 54.139 54.840 0.067 0.000 0.813 170 L CB 1.222 43.331 42.059 0.082 0.000 1.118 170 L HN 0.771 nan 8.230 nan 0.000 0.471 171 C N 1.621 120.953 119.300 0.053 0.000 3.050 171 C HA 0.163 4.624 4.460 0.001 0.000 0.416 171 C C -0.367 174.656 174.990 0.054 0.000 0.994 171 C CA -0.745 58.233 59.018 -0.067 0.000 1.222 171 C CB 1.102 28.709 27.740 -0.223 0.000 1.612 171 C HN 0.942 nan 8.230 nan 0.000 0.550 172 E N 3.631 123.843 120.200 0.020 0.000 2.259 172 E HA 0.536 4.887 4.350 0.001 0.000 0.281 172 E C -1.317 175.313 176.600 0.051 0.000 1.027 172 E CA -0.248 56.202 56.400 0.084 0.000 0.838 172 E CB 0.635 30.418 29.700 0.137 0.000 1.066 172 E HN 0.502 nan 8.360 nan 0.000 0.401 173 F N 3.644 123.417 119.950 -0.296 0.000 2.411 173 F HA 0.381 4.908 4.527 0.001 0.000 0.352 173 F C -0.159 175.477 175.800 -0.273 0.000 1.123 173 F CA -0.710 57.115 58.000 -0.292 0.000 1.044 173 F CB 1.484 40.283 39.000 -0.336 0.000 1.135 173 F HN 0.272 nan 8.300 nan 0.000 0.461 174 K N 2.588 122.907 120.400 -0.135 0.000 2.426 174 K HA 0.752 5.073 4.320 0.001 0.000 0.254 174 K C -1.009 175.474 176.600 -0.194 0.000 0.936 174 K CA -0.774 55.429 56.287 -0.139 0.000 0.801 174 K CB 2.303 34.745 32.500 -0.096 0.000 1.139 174 K HN 0.449 nan 8.250 nan 0.000 0.424 175 S N 0.859 116.396 115.700 -0.271 0.000 2.546 175 S HA 0.520 4.991 4.470 0.001 0.000 0.274 175 S C -1.099 173.161 174.600 -0.568 0.000 1.121 175 S CA -0.751 57.184 58.200 -0.442 0.000 0.887 175 S CB 2.102 64.909 63.200 -0.655 0.000 1.094 175 S HN 0.511 nan 8.310 nan 0.000 0.474 176 T N 2.902 117.151 114.554 -0.509 0.000 2.881 176 T HA 0.524 4.874 4.350 0.001 0.000 0.291 176 T C -1.581 172.942 174.700 -0.295 0.000 0.990 176 T CA -0.377 61.498 62.100 -0.374 0.000 0.976 176 T CB 0.371 69.155 68.868 -0.140 0.000 0.970 176 T HN 0.410 nan 8.240 nan 0.000 0.438 177 Y N 1.855 122.215 120.300 0.100 0.000 2.360 177 Y HA 0.629 5.179 4.550 0.001 0.000 0.337 177 Y C 0.495 176.555 175.900 0.267 0.000 1.039 177 Y CA -1.221 57.052 58.100 0.288 0.000 1.109 177 Y CB 1.368 39.986 38.460 0.263 0.000 1.201 177 Y HN 0.342 nan 8.280 nan 0.000 0.458 178 K N 2.284 123.016 120.400 0.553 0.000 2.578 178 K HA 0.748 5.069 4.320 0.001 0.000 0.250 178 K C -1.018 175.786 176.600 0.341 0.000 0.955 178 K CA -0.603 55.910 56.287 0.376 0.000 0.825 178 K CB 1.331 33.968 32.500 0.228 0.000 1.151 178 K HN 0.854 nan 8.250 nan 0.000 0.432 179 A N 3.484 126.427 122.820 0.205 0.000 2.445 179 A HA 0.163 4.483 4.320 0.001 0.000 0.242 179 A C 0.654 178.237 177.584 -0.003 0.000 1.075 179 A CA 0.103 52.099 52.037 -0.069 0.000 0.777 179 A CB 0.436 19.196 19.000 -0.400 0.000 1.013 179 A HN 0.914 nan 8.150 nan 0.000 0.493 180 K N 0.172 120.546 120.400 -0.043 0.000 2.243 180 K HA -0.014 4.307 4.320 0.001 0.000 0.201 180 K C 0.443 177.014 176.600 -0.049 0.000 1.051 180 K CA 1.237 57.499 56.287 -0.041 0.000 0.970 180 K CB 0.027 32.486 32.500 -0.067 0.000 0.755 180 K HN 0.791 nan 8.250 nan 0.000 0.465 181 K N 1.014 121.368 120.400 -0.077 0.000 2.267 181 K HA 0.408 4.728 4.320 0.001 0.000 0.246 181 K C -2.994 173.561 176.600 -0.076 0.000 0.954 181 K CA -2.281 53.969 56.287 -0.063 0.000 0.824 181 K CB 1.495 33.959 32.500 -0.061 0.000 1.167 181 K HN -0.330 nan 8.250 nan 0.000 0.431 182 P HA 0.111 nan 4.420 nan 0.000 0.274 182 P C -0.971 176.297 177.300 -0.052 0.000 1.231 182 P CA -0.632 62.449 63.100 -0.033 0.000 0.790 182 P CB 1.006 32.701 31.700 -0.008 0.000 0.951 183 V N -0.912 118.976 119.914 -0.044 0.000 3.232 183 V HA 0.541 4.662 4.120 0.001 0.000 0.303 183 V C -0.583 175.508 176.094 -0.004 0.000 1.311 183 V CA -1.446 60.817 62.300 -0.061 0.000 1.061 183 V CB 1.960 33.679 31.823 -0.174 0.000 1.085 183 V HN 0.248 nan 8.190 nan 0.000 0.447 184 R N 2.216 122.707 120.500 -0.014 0.000 2.288 184 R HA 0.443 4.783 4.340 0.001 0.000 0.330 184 R C -0.180 176.132 176.300 0.021 0.000 1.069 184 R CA -0.482 55.619 56.100 0.002 0.000 0.941 184 R CB 0.389 30.681 30.300 -0.013 0.000 0.998 184 R HN 0.588 nan 8.270 nan 0.000 0.452 185 M N 4.967 124.588 119.600 0.036 0.000 2.252 185 M HA 0.111 4.592 4.480 0.001 0.000 0.333 185 M C -1.736 174.558 176.300 -0.010 0.000 1.111 185 M CA -2.369 52.943 55.300 0.020 0.000 1.140 185 M CB -0.469 32.137 32.600 0.010 0.000 1.538 185 M HN 0.403 nan 8.290 nan 0.000 0.448 186 P HA 0.456 nan 4.420 nan 0.000 0.293 186 P C -0.186 177.140 177.300 0.042 0.000 1.304 186 P CA -0.387 62.691 63.100 -0.037 0.000 0.767 186 P CB 0.680 32.279 31.700 -0.167 0.000 1.247 187 G N -0.874 107.979 108.800 0.089 0.000 2.552 187 G HA2 0.406 4.367 3.960 0.001 0.000 0.324 187 G HA3 0.406 4.367 3.960 0.001 0.000 0.324 187 G C -0.586 174.468 174.900 0.257 0.000 1.217 187 G CA -1.074 44.115 45.100 0.149 0.000 0.989 187 G HN 0.376 nan 8.290 nan 0.000 0.490 188 R N 0.891 121.536 120.500 0.242 0.000 2.640 188 R HA -0.035 4.306 4.340 0.001 0.000 0.255 188 R C 0.233 176.715 176.300 0.303 0.000 0.882 188 R CA 1.123 57.366 56.100 0.238 0.000 1.082 188 R CB -0.496 29.890 30.300 0.143 0.000 0.883 188 R HN 0.913 nan 8.270 nan 0.000 0.421 189 H N -0.356 118.762 119.070 0.079 0.000 2.887 189 H HA 0.394 4.950 4.556 0.001 0.000 0.290 189 H C -1.338 174.000 175.328 0.016 0.000 1.429 189 H CA -1.186 54.881 56.048 0.031 0.000 1.137 189 H CB 1.400 31.155 29.762 -0.011 0.000 1.824 189 H HN 0.666 nan 8.280 nan 0.000 0.520 190 E N 0.915 121.079 120.200 -0.060 0.000 2.383 190 E HA 0.573 4.924 4.350 0.001 0.000 0.275 190 E C -0.708 175.831 176.600 -0.102 0.000 0.918 190 E CA -0.931 55.399 56.400 -0.118 0.000 0.764 190 E CB 3.159 32.827 29.700 -0.054 0.000 1.252 190 E HN 0.402 nan 8.360 nan 0.000 0.449 191 I N 1.624 122.116 120.570 -0.129 0.000 2.418 191 I HA 0.247 4.418 4.170 0.001 0.000 0.287 191 I C -0.788 175.254 176.117 -0.125 0.000 1.008 191 I CA -0.899 60.318 61.300 -0.138 0.000 1.104 191 I CB 1.557 39.468 38.000 -0.149 0.000 1.264 191 I HN 0.291 nan 8.210 nan 0.000 0.438 192 D N 7.036 127.371 120.400 -0.107 0.000 2.225 192 D HA 0.444 5.085 4.640 0.001 0.000 0.248 192 D C -0.177 176.068 176.300 -0.091 0.000 1.096 192 D CA -0.093 53.855 54.000 -0.087 0.000 0.863 192 D CB 1.533 42.297 40.800 -0.060 0.000 1.156 192 D HN 0.358 nan 8.370 nan 0.000 0.450 193 R N 1.585 122.028 120.500 -0.095 0.000 2.673 193 R HA 0.450 4.790 4.340 0.001 0.000 0.281 193 R C -0.327 175.936 176.300 -0.061 0.000 0.991 193 R CA -0.860 55.186 56.100 -0.091 0.000 0.896 193 R CB 2.864 33.081 30.300 -0.138 0.000 1.201 193 R HN 0.217 nan 8.270 nan 0.000 0.457 194 K N 2.510 122.890 120.400 -0.033 0.000 2.318 194 K HA 0.585 4.905 4.320 0.001 0.000 0.249 194 K C -1.800 174.808 176.600 0.013 0.000 0.942 194 K CA -0.809 55.480 56.287 0.002 0.000 0.808 194 K CB 1.621 34.131 32.500 0.016 0.000 1.189 194 K HN 0.327 nan 8.250 nan 0.000 0.428 195 L N 2.639 123.895 121.223 0.056 0.000 2.588 195 L HA 0.495 4.835 4.340 0.001 0.000 0.263 195 L C -2.152 174.811 176.870 0.155 0.000 0.935 195 L CA -0.134 54.757 54.840 0.084 0.000 0.891 195 L CB 2.099 44.191 42.059 0.054 0.000 1.318 195 L HN 0.724 nan 8.230 nan 0.000 0.409 196 D N 3.424 123.910 120.400 0.143 0.000 2.756 196 D HA 0.400 5.041 4.640 0.001 0.000 0.226 196 D C -1.091 175.301 176.300 0.152 0.000 1.186 196 D CA -0.314 53.778 54.000 0.153 0.000 0.845 196 D CB 3.215 44.077 40.800 0.103 0.000 1.610 196 D HN 0.299 nan 8.370 nan 0.000 0.465 197 V N 2.147 122.163 119.914 0.169 0.000 2.387 197 V HA 0.060 4.181 4.120 0.001 0.000 0.260 197 V C 1.708 177.856 176.094 0.090 0.000 1.054 197 V CA 0.293 62.675 62.300 0.137 0.000 0.967 197 V CB 0.635 32.566 31.823 0.180 0.000 1.036 197 V HN 0.727 nan 8.190 nan 0.000 0.481 198 T N 0.606 115.185 114.554 0.042 0.000 3.035 198 T HA 0.116 4.466 4.350 0.001 0.000 0.259 198 T C 0.729 175.405 174.700 -0.040 0.000 1.078 198 T CA 0.603 62.706 62.100 0.006 0.000 1.132 198 T CB 0.255 69.121 68.868 -0.003 0.000 0.900 198 T HN 0.780 nan 8.240 nan 0.000 0.480 199 S N 0.837 116.499 115.700 -0.064 0.000 2.578 199 S HA 0.506 4.977 4.470 0.001 0.000 0.272 199 S C -1.700 172.788 174.600 -0.186 0.000 1.145 199 S CA -0.933 57.171 58.200 -0.160 0.000 0.835 199 S CB 1.486 64.589 63.200 -0.162 0.000 1.104 199 S HN 0.870 nan 8.310 nan 0.000 0.458 200 H N 0.625 119.519 119.070 -0.293 0.000 3.121 200 H HA 0.403 4.959 4.556 0.001 0.000 0.337 200 H C -0.936 174.150 175.328 -0.402 0.000 1.198 200 H CA -0.764 55.028 56.048 -0.427 0.000 1.274 200 H CB 0.332 29.657 29.762 -0.728 0.000 1.954 200 H HN 0.796 nan 8.280 nan 0.000 0.531 201 N N 1.715 120.277 118.700 -0.230 0.000 2.235 201 N HA -0.027 4.713 4.740 0.001 0.000 0.231 201 N C 0.935 176.366 175.510 -0.132 0.000 1.330 201 N CA -0.312 52.628 53.050 -0.183 0.000 0.898 201 N CB 0.999 39.419 38.487 -0.111 0.000 1.151 201 N HN 0.751 nan 8.380 nan 0.000 0.472 202 R N -1.102 119.342 120.500 -0.094 0.000 2.092 202 R HA -0.113 4.228 4.340 0.001 0.000 0.231 202 R C -0.050 176.255 176.300 0.009 0.000 1.119 202 R CA 1.640 57.713 56.100 -0.045 0.000 0.970 202 R CB -0.247 30.031 30.300 -0.037 0.000 0.864 202 R HN 0.830 nan 8.270 nan 0.000 0.440 203 D N -2.020 118.391 120.400 0.018 0.000 2.491 203 D HA -0.052 4.589 4.640 0.001 0.000 0.228 203 D C -0.523 175.864 176.300 0.145 0.000 1.183 203 D CA -0.453 53.593 54.000 0.078 0.000 0.827 203 D CB -0.504 40.322 40.800 0.043 0.000 0.989 203 D HN 0.162 nan 8.370 nan 0.000 0.494 204 Y N -0.221 120.052 120.300 -0.044 0.000 3.617 204 Y HA -0.335 4.216 4.550 0.001 0.000 0.215 204 Y C 1.813 177.664 175.900 -0.081 0.000 1.178 204 Y CA 1.059 59.087 58.100 -0.120 0.000 1.517 204 Y CB -2.476 35.876 38.460 -0.179 0.000 1.457 204 Y HN 0.395 nan 8.280 nan 0.000 0.615 205 T N -5.070 109.516 114.554 0.054 0.000 3.088 205 T HA 0.180 4.531 4.350 0.001 0.000 0.259 205 T C 0.627 175.326 174.700 -0.001 0.000 1.122 205 T CA 0.765 62.893 62.100 0.048 0.000 1.095 205 T CB 0.158 69.055 68.868 0.049 0.000 0.930 205 T HN 0.230 nan 8.240 nan 0.000 0.508 206 S N 0.125 115.784 115.700 -0.069 0.000 2.536 206 S HA 0.791 5.261 4.470 0.001 0.000 0.298 206 S C -1.008 173.466 174.600 -0.211 0.000 1.083 206 S CA -0.759 57.375 58.200 -0.111 0.000 0.995 206 S CB 2.370 65.519 63.200 -0.086 0.000 1.058 206 S HN 0.225 nan 8.310 nan 0.000 0.488 207 V N 1.595 121.346 119.914 -0.271 0.000 3.098 207 V HA 0.483 4.603 4.120 0.001 0.000 0.294 207 V C -1.345 174.588 176.094 -0.268 0.000 1.351 207 V CA -0.769 61.285 62.300 -0.411 0.000 0.999 207 V CB 2.329 33.436 31.823 -1.193 0.000 1.104 207 V HN 1.000 nan 8.190 nan 0.000 0.438 208 E N 2.326 122.411 120.200 -0.191 0.000 2.408 208 E HA 0.755 5.106 4.350 0.001 0.000 0.275 208 E C -1.668 174.910 176.600 -0.036 0.000 0.935 208 E CA -0.968 55.378 56.400 -0.089 0.000 0.775 208 E CB 3.218 32.873 29.700 -0.075 0.000 1.277 208 E HN 0.672 nan 8.360 nan 0.000 0.455 209 Q N 0.198 120.011 119.800 0.022 0.000 2.511 209 Q HA 0.629 4.970 4.340 0.001 0.000 0.289 209 Q C -1.244 174.790 176.000 0.058 0.000 1.021 209 Q CA -1.001 54.849 55.803 0.077 0.000 0.785 209 Q CB 2.462 31.303 28.738 0.171 0.000 1.472 209 Q HN 0.754 nan 8.270 nan 0.000 0.411 210 C N -0.839 118.498 119.300 0.063 0.000 2.797 210 C HA 0.864 5.325 4.460 0.001 0.000 0.306 210 C C -1.079 173.937 174.990 0.043 0.000 1.207 210 C CA -0.255 58.785 59.018 0.037 0.000 1.507 210 C CB 1.836 29.590 27.740 0.024 0.000 2.028 210 C HN 1.048 nan 8.230 nan 0.000 0.475 211 E N 2.971 123.183 120.200 0.020 0.000 2.292 211 E HA 0.661 5.011 4.350 0.001 0.000 0.272 211 E C -1.843 174.761 176.600 0.006 0.000 0.881 211 E CA -0.660 55.747 56.400 0.011 0.000 0.754 211 E CB 1.957 31.654 29.700 -0.005 0.000 1.201 211 E HN 0.866 nan 8.360 nan 0.000 0.425 212 I N 2.702 123.273 120.570 0.003 0.000 2.603 212 I HA 0.785 4.956 4.170 0.001 0.000 0.300 212 I C -1.585 174.520 176.117 -0.020 0.000 1.017 212 I CA -0.574 60.729 61.300 0.004 0.000 1.098 212 I CB 1.593 39.600 38.000 0.012 0.000 1.279 212 I HN 0.729 nan 8.210 nan 0.000 0.437 213 A N 8.351 131.159 122.820 -0.020 0.000 2.480 213 A HA 0.699 5.019 4.320 0.001 0.000 0.289 213 A C -1.514 176.029 177.584 -0.068 0.000 1.044 213 A CA -0.437 51.566 52.037 -0.057 0.000 0.761 213 A CB 0.880 19.835 19.000 -0.074 0.000 1.289 213 A HN 0.537 nan 8.150 nan 0.000 0.401 214 I N 1.700 122.210 120.570 -0.099 0.000 2.619 214 I HA 0.653 4.823 4.170 0.001 0.000 0.292 214 I C 0.421 176.423 176.117 -0.192 0.000 1.100 214 I CA -0.776 60.452 61.300 -0.120 0.000 1.043 214 I CB 2.274 40.234 38.000 -0.067 0.000 1.239 214 I HN 0.783 nan 8.210 nan 0.000 0.420 215 A N 5.569 128.202 122.820 -0.312 0.000 2.269 215 A HA 1.017 5.338 4.320 0.001 0.000 0.319 215 A C -0.395 177.052 177.584 -0.229 0.000 1.110 215 A CA -0.370 51.420 52.037 -0.411 0.000 0.847 215 A CB 1.157 19.509 19.000 -1.080 0.000 1.161 215 A HN 0.911 nan 8.150 nan 0.000 0.497 216 R N -0.220 120.189 120.500 -0.153 0.000 2.780 216 R HA 0.369 4.709 4.340 0.001 0.000 0.280 216 R C -1.230 175.035 176.300 -0.058 0.000 1.016 216 R CA -0.952 55.086 56.100 -0.103 0.000 0.854 216 R CB 0.366 30.656 30.300 -0.017 0.000 1.293 216 R HN 0.685 nan 8.270 nan 0.000 0.483 217 H N 0.267 119.368 119.070 0.052 0.000 2.615 217 H HA 0.285 4.842 4.556 0.001 0.000 0.363 217 H C 0.111 175.475 175.328 0.061 0.000 1.148 217 H CA -0.032 56.063 56.048 0.077 0.000 1.401 217 H CB 1.442 31.236 29.762 0.053 0.000 1.461 217 H HN 0.458 nan 8.280 nan 0.000 0.588 218 S N 0.773 116.595 115.700 0.203 0.000 2.634 218 S HA 0.178 4.648 4.470 0.001 0.000 0.254 218 S C 0.487 175.143 174.600 0.093 0.000 1.299 218 S CA -0.596 57.674 58.200 0.117 0.000 0.974 218 S CB 0.592 63.847 63.200 0.092 0.000 1.001 218 S HN 0.422 nan 8.310 nan 0.000 0.584 219 L N 0.000 121.255 121.223 0.053 0.000 2.949 219 L HA 0.000 4.341 4.340 0.001 0.000 0.249 219 L CA 0.000 54.859 54.840 0.032 0.000 0.813 219 L CB 0.000 42.072 42.059 0.023 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502