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 3fan_1_A DATA FIRST_RESID 3 DATA SEQUENCE FRTQKPSLNT VNVVGSSMGS GGVFTIDGKI KCVTAAHVLT GNSARVSGVG DATA SEQUENCE FNQMLDFDVK GDFAIADCPN WQGVAPKAQF CEDGWTGRAY WLTSSGVEPG DATA SEQUENCE VIGNGFAFCF TACGDSGSPV ITEAGELVGV HTGXXXXXGG IVTRPSGQFC DATA SEQUENCE NVKPIKLSEL SEFFAGPKVP LGDVKIGSHI IKDTCEVPSD LCALLAA 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.807 175.800 0.012 0.000 0.967 3 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 3 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 4 R N 2.483 123.078 120.500 0.158 0.000 2.442 4 R HA 0.408 4.749 4.340 0.002 0.000 0.291 4 R C 0.501 176.852 176.300 0.085 0.000 1.069 4 R CA 0.376 56.544 56.100 0.113 0.000 1.022 4 R CB 0.130 30.477 30.300 0.077 0.000 0.976 4 R HN 0.167 nan 8.270 nan 0.000 0.443 5 T N -0.899 113.713 114.554 0.097 0.000 2.802 5 T HA -0.069 4.282 4.350 0.002 0.000 0.305 5 T C 1.075 175.807 174.700 0.052 0.000 1.053 5 T CA -0.557 61.586 62.100 0.071 0.000 1.058 5 T CB 1.122 70.034 68.868 0.075 0.000 0.988 5 T HN 0.708 nan 8.240 nan 0.000 0.539 6 Q N 0.187 120.009 119.800 0.037 0.000 2.083 6 Q HA -0.027 4.314 4.340 0.002 0.000 0.198 6 Q C -0.027 175.992 176.000 0.032 0.000 0.969 6 Q CA 0.875 56.696 55.803 0.029 0.000 0.838 6 Q CB 0.180 28.930 28.738 0.020 0.000 0.900 6 Q HN 0.372 nan 8.270 nan 0.000 0.436 7 K N 1.381 121.802 120.400 0.035 0.000 2.207 7 K HA 0.412 4.734 4.320 0.002 0.000 0.255 7 K C -2.486 174.142 176.600 0.046 0.000 0.941 7 K CA -2.631 53.677 56.287 0.036 0.000 0.825 7 K CB 1.184 33.701 32.500 0.029 0.000 1.119 7 K HN 0.068 nan 8.250 nan 0.000 0.430 8 P HA 0.003 nan 4.420 nan 0.000 0.269 8 P C -0.130 177.200 177.300 0.050 0.000 1.215 8 P CA -0.234 62.900 63.100 0.057 0.000 0.780 8 P CB 0.459 32.194 31.700 0.058 0.000 0.898 9 S N 1.509 117.238 115.700 0.050 0.000 2.576 9 S HA 0.050 4.521 4.470 0.002 0.000 0.272 9 S C 1.451 176.075 174.600 0.039 0.000 1.352 9 S CA -0.408 57.813 58.200 0.036 0.000 1.021 9 S CB -0.205 63.011 63.200 0.027 0.000 0.887 9 S HN 0.371 nan 8.310 nan 0.000 0.542 10 L N 1.248 122.496 121.223 0.041 0.000 2.465 10 L HA -0.038 4.304 4.340 0.002 0.000 0.224 10 L C 1.961 178.919 176.870 0.147 0.000 1.145 10 L CA 0.702 55.585 54.840 0.072 0.000 0.834 10 L CB -0.794 41.295 42.059 0.050 0.000 0.944 10 L HN 0.827 nan 8.230 nan 0.000 0.451 11 N N -1.538 117.196 118.700 0.056 0.000 2.270 11 N HA -0.018 4.724 4.740 0.002 0.000 0.198 11 N C 0.247 175.649 175.510 -0.181 0.000 1.117 11 N CA -0.023 52.995 53.050 -0.054 0.000 0.845 11 N CB -0.147 38.157 38.487 -0.305 0.000 0.980 11 N HN -0.025 nan 8.380 nan 0.000 0.486 12 T N 1.410 115.941 114.554 -0.039 0.000 2.856 12 T HA 0.440 4.791 4.350 0.002 0.000 0.292 12 T C 0.260 174.980 174.700 0.033 0.000 0.980 12 T CA -0.529 61.555 62.100 -0.027 0.000 1.091 12 T CB 1.680 70.563 68.868 0.026 0.000 0.936 12 T HN 0.173 nan 8.240 nan 0.000 0.503 13 V N 1.297 121.216 119.914 0.009 0.000 3.001 13 V HA 0.620 4.741 4.120 0.002 0.000 0.314 13 V C -0.137 175.997 176.094 0.067 0.000 1.099 13 V CA -1.330 61.013 62.300 0.072 0.000 0.989 13 V CB 2.046 33.897 31.823 0.046 0.000 1.040 13 V HN 0.839 nan 8.190 nan 0.000 0.434 14 N N 1.003 119.760 118.700 0.094 0.000 2.514 14 N HA 0.487 5.229 4.740 0.002 0.000 0.277 14 N C -1.292 174.262 175.510 0.073 0.000 1.126 14 N CA -0.173 52.920 53.050 0.071 0.000 0.978 14 N CB 1.670 40.202 38.487 0.074 0.000 1.106 14 N HN 0.650 nan 8.380 nan 0.000 0.461 15 V N 3.413 123.346 119.914 0.032 0.000 2.525 15 V HA 0.364 4.486 4.120 0.002 0.000 0.299 15 V C -0.416 175.666 176.094 -0.019 0.000 1.034 15 V CA -0.778 61.529 62.300 0.012 0.000 0.863 15 V CB 1.677 33.465 31.823 -0.058 0.000 0.999 15 V HN 0.380 nan 8.190 nan 0.000 0.423 16 V N 4.273 124.187 119.914 0.001 0.000 2.409 16 V HA 0.794 4.915 4.120 0.002 0.000 0.290 16 V C 0.605 176.691 176.094 -0.012 0.000 1.017 16 V CA 0.490 62.784 62.300 -0.010 0.000 0.841 16 V CB 1.233 33.062 31.823 0.010 0.000 1.003 16 V HN 0.953 nan 8.190 nan 0.000 0.426 17 G N 2.839 111.615 108.800 -0.039 0.000 2.667 17 G HA2 0.165 4.126 3.960 0.002 0.000 0.209 17 G HA3 0.165 4.126 3.960 0.002 0.000 0.209 17 G C 1.302 176.191 174.900 -0.019 0.000 1.963 17 G CA 0.767 45.850 45.100 -0.029 0.000 0.728 17 G HN 0.702 nan 8.290 nan 0.000 0.807 18 S N -0.376 115.309 115.700 -0.026 0.000 2.436 18 S HA 0.224 4.695 4.470 0.002 0.000 0.228 18 S C 1.172 175.771 174.600 -0.002 0.000 1.014 18 S CA 1.134 59.329 58.200 -0.008 0.000 0.950 18 S CB -0.322 62.877 63.200 -0.002 0.000 0.784 18 S HN 1.137 nan 8.310 nan 0.000 0.504 19 S N -0.317 115.374 115.700 -0.015 0.000 2.776 19 S HA 0.688 5.160 4.470 0.002 0.000 0.292 19 S C -0.875 173.711 174.600 -0.023 0.000 1.187 19 S CA -1.056 57.143 58.200 -0.002 0.000 0.834 19 S CB 1.025 64.246 63.200 0.035 0.000 1.199 19 S HN 0.263 nan 8.310 nan 0.000 0.514 20 M N 0.920 120.517 119.600 -0.006 0.000 2.277 20 M HA 0.646 5.127 4.480 0.002 0.000 0.350 20 M C 0.105 176.389 176.300 -0.027 0.000 1.180 20 M CA 0.241 55.535 55.300 -0.010 0.000 1.103 20 M CB 1.144 33.751 32.600 0.011 0.000 1.577 20 M HN 1.085 nan 8.290 nan 0.000 0.459 21 G N 1.155 109.930 108.800 -0.042 0.000 2.866 21 G HA2 0.763 4.724 3.960 0.002 0.000 0.289 21 G HA3 0.763 4.724 3.960 0.002 0.000 0.289 21 G C -1.709 173.179 174.900 -0.020 0.000 1.396 21 G CA -0.465 44.601 45.100 -0.058 0.000 0.848 21 G HN 0.788 nan 8.290 nan 0.000 0.515 22 S N -2.166 113.526 115.700 -0.014 0.000 2.806 22 S HA 0.970 5.442 4.470 0.002 0.000 0.306 22 S C -0.035 174.556 174.600 -0.016 0.000 1.167 22 S CA -0.020 58.184 58.200 0.007 0.000 0.847 22 S CB 1.765 64.990 63.200 0.040 0.000 1.216 22 S HN 2.154 nan 8.310 nan 0.000 0.532 23 G N -1.539 107.258 108.800 -0.005 0.000 2.561 23 G HA2 0.719 4.681 3.960 0.002 0.000 0.310 23 G HA3 0.719 4.681 3.960 0.002 0.000 0.310 23 G C -0.730 174.147 174.900 -0.039 0.000 1.292 23 G CA -0.277 44.811 45.100 -0.020 0.000 0.811 23 G HN 1.450 nan 8.290 nan 0.000 0.482 24 G N -1.793 106.965 108.800 -0.070 0.000 2.704 24 G HA2 0.651 4.612 3.960 0.002 0.000 0.293 24 G HA3 0.651 4.612 3.960 0.002 0.000 0.293 24 G C -1.816 172.788 174.900 -0.493 0.000 1.421 24 G CA -0.419 44.521 45.100 -0.267 0.000 0.870 24 G HN 1.095 nan 8.290 nan 0.000 0.492 25 V N 0.675 120.026 119.914 -0.939 0.000 2.495 25 V HA 0.763 4.884 4.120 0.002 0.000 0.298 25 V C -0.950 174.480 176.094 -1.107 0.000 1.031 25 V CA -0.440 61.260 62.300 -1.001 0.000 0.871 25 V CB 0.866 31.717 31.823 -1.620 0.000 0.988 25 V HN 0.578 nan 8.190 nan 0.000 0.432 26 F N 0.716 120.516 119.950 -0.251 0.000 2.613 26 F HA 0.559 5.087 4.527 0.002 0.000 0.314 26 F C 0.351 176.086 175.800 -0.109 0.000 1.075 26 F CA -0.796 57.128 58.000 -0.127 0.000 0.945 26 F CB 2.183 41.148 39.000 -0.057 0.000 1.310 26 F HN 0.237 nan 8.300 nan 0.000 0.467 27 T N 3.524 118.156 114.554 0.129 0.000 2.738 27 T HA 0.620 4.971 4.350 0.002 0.000 0.298 27 T C -0.367 174.363 174.700 0.049 0.000 0.962 27 T CA -0.191 61.946 62.100 0.062 0.000 0.972 27 T CB -0.070 68.823 68.868 0.042 0.000 0.928 27 T HN 0.281 nan 8.240 nan 0.000 0.474 28 I N 2.774 123.352 120.570 0.014 0.000 2.418 28 I HA 0.244 4.415 4.170 0.002 0.000 0.287 28 I C 0.185 176.251 176.117 -0.086 0.000 1.008 28 I CA -0.690 60.577 61.300 -0.054 0.000 1.104 28 I CB 1.700 39.667 38.000 -0.054 0.000 1.264 28 I HN 0.559 nan 8.210 nan 0.000 0.438 29 D N 5.381 125.714 120.400 -0.111 0.000 2.701 29 D HA -0.212 4.430 4.640 0.002 0.000 0.235 29 D C 1.133 177.399 176.300 -0.056 0.000 1.155 29 D CA 1.604 55.547 54.000 -0.096 0.000 0.649 29 D CB -0.678 40.046 40.800 -0.126 0.000 1.050 29 D HN 1.115 nan 8.370 nan 0.000 0.425 30 G N -0.489 108.289 108.800 -0.037 0.000 2.168 30 G HA2 -0.361 3.600 3.960 0.002 0.000 0.263 30 G HA3 -0.361 3.600 3.960 0.002 0.000 0.263 30 G C 0.336 175.229 174.900 -0.011 0.000 0.977 30 G CA 0.747 45.835 45.100 -0.019 0.000 0.659 30 G HN 0.607 nan 8.290 nan 0.000 0.533 31 K N -0.184 120.207 120.400 -0.015 0.000 2.270 31 K HA 0.614 4.936 4.320 0.002 0.000 0.255 31 K C 0.224 176.819 176.600 -0.008 0.000 0.936 31 K CA -0.966 55.315 56.287 -0.010 0.000 0.809 31 K CB 1.705 34.196 32.500 -0.016 0.000 1.131 31 K HN 0.183 nan 8.250 nan 0.000 0.427 32 I N 3.795 124.358 120.570 -0.011 0.000 2.396 32 I HA 0.110 4.281 4.170 0.002 0.000 0.289 32 I C 0.156 176.221 176.117 -0.086 0.000 1.056 32 I CA -0.019 61.254 61.300 -0.046 0.000 1.365 32 I CB 0.307 38.296 38.000 -0.020 0.000 1.407 32 I HN 0.207 nan 8.210 nan 0.000 0.509 33 K N 5.243 125.582 120.400 -0.101 0.000 2.375 33 K HA 0.471 4.792 4.320 0.002 0.000 0.249 33 K C -1.328 175.181 176.600 -0.152 0.000 0.942 33 K CA -0.584 55.656 56.287 -0.078 0.000 0.806 33 K CB 2.496 35.028 32.500 0.052 0.000 1.227 33 K HN 0.627 nan 8.250 nan 0.000 0.430 34 C N 2.730 121.933 119.300 -0.162 0.000 2.322 34 C HA 0.691 5.152 4.460 0.002 0.000 0.324 34 C C -0.204 174.831 174.990 0.075 0.000 1.284 34 C CA -0.498 58.436 59.018 -0.140 0.000 1.606 34 C CB -0.235 27.394 27.740 -0.186 0.000 2.251 34 C HN 0.546 nan 8.230 nan 0.000 0.502 35 V N 4.435 124.395 119.914 0.077 0.000 2.581 35 V HA 0.959 5.080 4.120 0.002 0.000 0.303 35 V C -0.222 175.815 176.094 -0.094 0.000 1.041 35 V CA 0.073 62.353 62.300 -0.034 0.000 0.907 35 V CB 1.348 33.146 31.823 -0.041 0.000 0.994 35 V HN 1.034 nan 8.190 nan 0.000 0.442 36 T N 2.088 116.466 114.554 -0.293 0.000 2.637 36 T HA 0.737 5.088 4.350 0.002 0.000 0.303 36 T C -0.972 173.483 174.700 -0.409 0.000 1.288 36 T CA 0.060 61.974 62.100 -0.311 0.000 1.040 36 T CB 1.491 70.144 68.868 -0.358 0.000 1.644 36 T HN 1.722 nan 8.240 nan 0.000 0.480 37 A N 0.690 123.296 122.820 -0.356 0.000 2.274 37 A HA 0.737 5.059 4.320 0.002 0.000 0.309 37 A C 1.356 178.700 177.584 -0.399 0.000 1.226 37 A CA 0.265 52.111 52.037 -0.317 0.000 0.853 37 A CB 0.474 19.304 19.000 -0.283 0.000 1.146 37 A HN 1.178 nan 8.150 nan 0.000 0.518 38 A N 1.818 124.483 122.820 -0.260 0.000 1.933 38 A HA -0.171 4.150 4.320 0.002 0.000 0.218 38 A C 1.838 179.314 177.584 -0.181 0.000 1.175 38 A CA 1.820 53.727 52.037 -0.218 0.000 0.628 38 A CB -0.997 17.956 19.000 -0.080 0.000 0.814 38 A HN 1.104 nan 8.150 nan 0.000 0.444 39 H N -0.175 118.825 119.070 -0.117 0.000 2.489 39 H HA -0.063 4.494 4.556 0.002 0.000 0.293 39 H C 1.720 176.993 175.328 -0.092 0.000 1.066 39 H CA 1.871 57.865 56.048 -0.090 0.000 1.305 39 H CB -0.884 28.831 29.762 -0.078 0.000 1.386 39 H HN 0.493 nan 8.280 nan 0.000 0.551 40 V N -0.008 119.574 119.914 -0.553 0.000 3.041 40 V HA 0.116 4.238 4.120 0.002 0.000 0.260 40 V C 1.305 177.276 176.094 -0.205 0.000 1.105 40 V CA 0.042 62.132 62.300 -0.351 0.000 1.125 40 V CB -0.733 30.856 31.823 -0.389 0.000 0.730 40 V HN 0.120 nan 8.190 nan 0.000 0.479 41 L N 1.257 122.349 121.223 -0.218 0.000 2.473 41 L HA 0.248 4.589 4.340 0.002 0.000 0.268 41 L C 0.703 177.535 176.870 -0.063 0.000 1.215 41 L CA 0.094 54.841 54.840 -0.155 0.000 0.823 41 L CB 0.119 42.067 42.059 -0.185 0.000 1.099 41 L HN 0.063 nan 8.230 nan 0.000 0.483 42 T N 2.316 116.854 114.554 -0.026 0.000 2.863 42 T HA 0.366 4.718 4.350 0.002 0.000 0.299 42 T C 0.840 175.546 174.700 0.011 0.000 0.973 42 T CA 0.546 62.645 62.100 -0.002 0.000 0.994 42 T CB 0.455 69.329 68.868 0.010 0.000 0.961 42 T HN 0.987 nan 8.240 nan 0.000 0.552 43 G N 4.653 113.457 108.800 0.007 0.000 2.675 43 G HA2 -0.360 3.601 3.960 0.002 0.000 0.312 43 G HA3 -0.360 3.601 3.960 0.002 0.000 0.312 43 G C 0.678 175.589 174.900 0.019 0.000 1.186 43 G CA 0.376 45.486 45.100 0.017 0.000 0.965 43 G HN 0.784 nan 8.290 nan 0.000 0.548 44 N N 0.991 119.720 118.700 0.047 0.000 2.282 44 N HA 0.357 5.099 4.740 0.002 0.000 0.240 44 N C -0.034 175.577 175.510 0.169 0.000 1.182 44 N CA 0.836 53.936 53.050 0.084 0.000 0.874 44 N CB 0.678 39.227 38.487 0.104 0.000 1.126 44 N HN 0.581 nan 8.380 nan 0.000 0.516 45 S N 0.043 115.815 115.700 0.121 0.000 2.568 45 S HA 0.921 5.392 4.470 0.002 0.000 0.302 45 S C -0.605 174.072 174.600 0.129 0.000 1.082 45 S CA -0.660 57.643 58.200 0.171 0.000 1.009 45 S CB 2.032 65.296 63.200 0.107 0.000 1.069 45 S HN 0.548 nan 8.310 nan 0.000 0.500 46 A N 1.516 124.461 122.820 0.209 0.000 2.606 46 A HA 0.744 5.065 4.320 0.002 0.000 0.293 46 A C -0.970 176.710 177.584 0.159 0.000 1.082 46 A CA -0.913 51.204 52.037 0.134 0.000 0.685 46 A CB 1.166 20.198 19.000 0.052 0.000 1.284 46 A HN 0.767 nan 8.150 nan 0.000 0.408 47 R N 1.035 121.594 120.500 0.099 0.000 2.248 47 R HA 0.526 4.867 4.340 0.002 0.000 0.328 47 R C -1.365 175.015 176.300 0.134 0.000 1.067 47 R CA 0.005 56.160 56.100 0.091 0.000 0.924 47 R CB 0.366 30.695 30.300 0.049 0.000 1.013 47 R HN 0.465 nan 8.270 nan 0.000 0.454 48 V N 4.695 124.728 119.914 0.199 0.000 2.384 48 V HA 0.393 4.515 4.120 0.002 0.000 0.287 48 V C -0.487 175.820 176.094 0.355 0.000 1.020 48 V CA -0.509 61.968 62.300 0.296 0.000 0.850 48 V CB 1.516 33.585 31.823 0.409 0.000 0.987 48 V HN 0.971 nan 8.190 nan 0.000 0.436 49 S N 3.087 118.972 115.700 0.308 0.000 2.536 49 S HA 0.983 5.455 4.470 0.002 0.000 0.287 49 S C -0.257 174.543 174.600 0.335 0.000 1.101 49 S CA -0.173 58.216 58.200 0.316 0.000 0.950 49 S CB 2.262 65.553 63.200 0.152 0.000 1.056 49 S HN 1.166 nan 8.310 nan 0.000 0.481 50 G N 0.363 109.395 108.800 0.387 0.000 2.782 50 G HA2 0.554 4.515 3.960 0.002 0.000 0.304 50 G HA3 0.554 4.515 3.960 0.002 0.000 0.304 50 G C -1.190 173.807 174.900 0.162 0.000 1.315 50 G CA -0.684 44.601 45.100 0.309 0.000 0.791 50 G HN 1.039 nan 8.290 nan 0.000 0.519 51 V N 1.372 121.332 119.914 0.077 0.000 2.434 51 V HA 0.406 4.528 4.120 0.002 0.000 0.281 51 V C 1.579 177.601 176.094 -0.120 0.000 1.005 51 V CA 1.408 63.698 62.300 -0.017 0.000 1.089 51 V CB 0.005 31.809 31.823 -0.032 0.000 0.978 51 V HN 2.231 nan 8.190 nan 0.000 0.474 52 G N 3.990 112.748 108.800 -0.071 0.000 2.136 52 G HA2 -0.275 3.686 3.960 0.002 0.000 0.242 52 G HA3 -0.275 3.686 3.960 0.002 0.000 0.242 52 G C -0.418 174.465 174.900 -0.029 0.000 0.989 52 G CA 0.357 45.399 45.100 -0.097 0.000 0.682 52 G HN 0.901 nan 8.290 nan 0.000 0.522 53 F N 0.105 119.964 119.950 -0.153 0.000 2.615 53 F HA 0.651 5.180 4.527 0.002 0.000 0.312 53 F C -1.039 174.785 175.800 0.040 0.000 1.119 53 F CA -1.163 56.800 58.000 -0.062 0.000 0.979 53 F CB 2.239 41.206 39.000 -0.056 0.000 1.266 53 F HN 0.119 nan 8.300 nan 0.000 0.444 54 N N 4.544 122.925 118.700 -0.532 0.000 2.976 54 N HA 0.244 4.985 4.740 0.002 0.000 0.249 54 N C -2.153 173.080 175.510 -0.460 0.000 1.258 54 N CA -0.239 52.626 53.050 -0.308 0.000 0.864 54 N CB 1.143 39.555 38.487 -0.125 0.000 1.551 54 N HN 0.829 nan 8.380 nan 0.000 0.607 55 Q N 2.758 122.310 119.800 -0.413 0.000 2.426 55 Q HA 0.364 4.706 4.340 0.002 0.000 0.278 55 Q C -1.219 174.746 176.000 -0.059 0.000 1.007 55 Q CA -0.728 54.888 55.803 -0.312 0.000 0.850 55 Q CB 1.295 29.701 28.738 -0.554 0.000 1.427 55 Q HN 0.415 nan 8.270 nan 0.000 0.391 56 M N 3.337 122.923 119.600 -0.023 0.000 2.200 56 M HA 0.394 4.875 4.480 0.002 0.000 0.355 56 M C -0.691 175.644 176.300 0.057 0.000 1.283 56 M CA 0.253 55.577 55.300 0.041 0.000 1.124 56 M CB -0.105 32.510 32.600 0.025 0.000 1.625 56 M HN 0.522 nan 8.290 nan 0.000 0.463 57 L N 2.251 123.534 121.223 0.099 0.000 2.370 57 L HA 0.528 4.869 4.340 0.002 0.000 0.266 57 L C -0.449 176.423 176.870 0.004 0.000 1.002 57 L CA -0.940 53.890 54.840 -0.017 0.000 0.818 57 L CB 2.413 44.358 42.059 -0.189 0.000 1.325 57 L HN 0.516 nan 8.230 nan 0.000 0.418 58 D N 1.262 121.607 120.400 -0.092 0.000 2.185 58 D HA 0.520 5.161 4.640 0.002 0.000 0.247 58 D C -1.071 175.160 176.300 -0.115 0.000 1.027 58 D CA 0.050 54.062 54.000 0.020 0.000 0.861 58 D CB 2.103 42.915 40.800 0.021 0.000 1.202 58 D HN 0.077 nan 8.370 nan 0.000 0.453 59 F N 0.667 120.617 119.950 -0.000 0.000 2.520 59 F HA 0.194 4.722 4.527 0.002 0.000 0.322 59 F C 0.628 176.432 175.800 0.006 0.000 1.103 59 F CA -0.993 57.001 58.000 -0.011 0.000 0.926 59 F CB 1.628 40.600 39.000 -0.045 0.000 1.154 59 F HN -0.034 nan 8.300 nan 0.000 0.453 60 D N 2.383 122.891 120.400 0.180 0.000 2.350 60 D HA 0.326 4.967 4.640 0.002 0.000 0.249 60 D C -0.533 175.876 176.300 0.182 0.000 1.119 60 D CA 0.220 54.312 54.000 0.154 0.000 0.886 60 D CB 1.910 42.789 40.800 0.132 0.000 1.195 60 D HN 0.071 nan 8.370 nan 0.000 0.437 61 V N 2.599 122.600 119.914 0.146 0.000 2.604 61 V HA 0.346 4.467 4.120 0.002 0.000 0.305 61 V C -0.091 176.091 176.094 0.145 0.000 1.043 61 V CA -0.714 61.664 62.300 0.130 0.000 0.888 61 V CB 2.092 33.964 31.823 0.081 0.000 0.995 61 V HN 0.348 nan 8.190 nan 0.000 0.429 62 K N 3.373 123.887 120.400 0.189 0.000 2.640 62 K HA 0.682 5.003 4.320 0.002 0.000 0.245 62 K C 0.339 177.029 176.600 0.150 0.000 0.962 62 K CA 0.602 56.984 56.287 0.158 0.000 0.896 62 K CB 0.999 33.593 32.500 0.157 0.000 1.147 62 K HN 1.026 nan 8.250 nan 0.000 0.445 63 G N 3.492 112.355 108.800 0.106 0.000 2.611 63 G HA2 -0.375 3.586 3.960 0.002 0.000 0.301 63 G HA3 -0.375 3.586 3.960 0.002 0.000 0.301 63 G C 0.375 175.333 174.900 0.097 0.000 1.233 63 G CA 0.544 45.704 45.100 0.099 0.000 0.993 63 G HN 0.649 nan 8.290 nan 0.000 0.553 64 D N 0.044 120.506 120.400 0.103 0.000 2.336 64 D HA 0.352 4.994 4.640 0.002 0.000 0.228 64 D C 0.298 176.658 176.300 0.099 0.000 1.120 64 D CA -0.235 53.815 54.000 0.084 0.000 0.839 64 D CB -0.226 40.615 40.800 0.067 0.000 0.932 64 D HN 0.267 nan 8.370 nan 0.000 0.509 65 F N 0.934 120.874 119.950 -0.016 0.000 2.408 65 F HA 0.576 5.104 4.527 0.002 0.000 0.344 65 F C -0.411 175.381 175.800 -0.013 0.000 1.112 65 F CA -0.798 57.181 58.000 -0.035 0.000 1.096 65 F CB 0.954 39.920 39.000 -0.057 0.000 1.129 65 F HN -0.101 nan 8.300 nan 0.000 0.486 66 A N 7.744 130.181 122.820 -0.639 0.000 2.371 66 A HA 0.741 5.062 4.320 0.002 0.000 0.311 66 A C -1.650 175.759 177.584 -0.293 0.000 1.068 66 A CA -0.686 51.159 52.037 -0.320 0.000 0.744 66 A CB 1.162 19.950 19.000 -0.353 0.000 1.239 66 A HN 0.880 nan 8.150 nan 0.000 0.435 67 I N 1.701 122.351 120.570 0.134 0.000 2.534 67 I HA 0.719 4.891 4.170 0.002 0.000 0.288 67 I C -0.343 175.831 176.117 0.094 0.000 1.077 67 I CA -0.495 60.903 61.300 0.163 0.000 1.051 67 I CB 1.751 39.908 38.000 0.263 0.000 1.234 67 I HN 0.831 nan 8.210 nan 0.000 0.425 68 A N 5.823 128.529 122.820 -0.191 0.000 2.365 68 A HA 0.551 4.872 4.320 0.002 0.000 0.318 68 A C -1.132 176.294 177.584 -0.262 0.000 1.091 68 A CA -0.702 51.040 52.037 -0.492 0.000 0.763 68 A CB 1.037 19.219 19.000 -1.363 0.000 1.248 68 A HN 0.681 nan 8.150 nan 0.000 0.442 69 D N 1.075 121.366 120.400 -0.182 0.000 2.425 69 D HA 0.301 4.942 4.640 0.002 0.000 0.247 69 D C 0.108 176.337 176.300 -0.120 0.000 1.147 69 D CA 0.647 54.580 54.000 -0.111 0.000 0.879 69 D CB 0.647 41.409 40.800 -0.063 0.000 1.179 69 D HN 0.649 nan 8.370 nan 0.000 0.456 70 C N 1.914 121.162 119.300 -0.086 0.000 3.495 70 C HA 0.299 4.760 4.460 0.002 0.000 0.201 70 C C -1.218 173.809 174.990 0.062 0.000 1.408 70 C CA -1.444 57.566 59.018 -0.015 0.000 1.367 70 C CB 0.573 28.250 27.740 -0.104 0.000 1.845 70 C HN 0.401 nan 8.230 nan 0.000 0.500 71 P HA -0.143 nan 4.420 nan 0.000 0.219 71 P C 1.092 178.479 177.300 0.145 0.000 1.146 71 P CA 1.523 64.676 63.100 0.088 0.000 0.808 71 P CB 0.134 31.868 31.700 0.056 0.000 0.779 72 N N -1.507 117.327 118.700 0.222 0.000 2.550 72 N HA -0.087 4.654 4.740 0.002 0.000 0.186 72 N C 0.485 176.218 175.510 0.372 0.000 1.110 72 N CA 0.197 53.414 53.050 0.278 0.000 0.912 72 N CB -0.438 38.223 38.487 0.291 0.000 0.968 72 N HN 0.374 nan 8.380 nan 0.000 0.448 73 W N 2.503 123.844 121.300 0.068 0.000 2.469 73 W HA 0.017 4.678 4.660 0.002 0.000 0.321 73 W C 0.229 176.716 176.519 -0.055 0.000 1.415 73 W CA 0.038 57.287 57.345 -0.160 0.000 1.308 73 W CB 0.594 29.792 29.460 -0.437 0.000 1.368 73 W HN 0.095 nan 8.180 nan 0.000 0.546 74 Q N 3.951 123.533 119.800 -0.364 0.000 2.282 74 Q HA 0.121 4.463 4.340 0.002 0.000 0.206 74 Q C 1.083 176.820 176.000 -0.438 0.000 0.878 74 Q CA 0.140 55.780 55.803 -0.272 0.000 0.944 74 Q CB 1.053 29.686 28.738 -0.176 0.000 1.100 74 Q HN 0.635 nan 8.270 nan 0.000 0.509 75 G N 0.238 108.425 108.800 -1.022 0.000 2.531 75 G HA2 0.321 4.282 3.960 0.002 0.000 0.253 75 G HA3 0.321 4.282 3.960 0.002 0.000 0.253 75 G C -0.278 174.578 174.900 -0.073 0.000 1.439 75 G CA -0.441 44.243 45.100 -0.694 0.000 1.056 75 G HN 0.018 nan 8.290 nan 0.000 0.555 76 V N 0.611 120.608 119.914 0.138 0.000 2.521 76 V HA 0.464 4.586 4.120 0.002 0.000 0.286 76 V C 0.610 176.902 176.094 0.330 0.000 1.034 76 V CA 0.449 62.866 62.300 0.196 0.000 1.045 76 V CB 0.633 32.515 31.823 0.099 0.000 0.974 76 V HN 0.963 nan 8.190 nan 0.000 0.480 77 A N 7.376 130.296 122.820 0.166 0.000 3.127 77 A HA 0.641 4.962 4.320 0.002 0.000 0.319 77 A C -2.589 175.008 177.584 0.022 0.000 1.104 77 A CA -1.312 50.733 52.037 0.012 0.000 0.802 77 A CB 0.504 19.530 19.000 0.043 0.000 1.193 77 A HN 0.625 nan 8.150 nan 0.000 0.479 78 P HA 0.022 nan 4.420 nan 0.000 0.266 78 P C -0.152 177.238 177.300 0.150 0.000 1.195 78 P CA 0.124 63.278 63.100 0.090 0.000 0.768 78 P CB 0.564 32.335 31.700 0.118 0.000 0.838 79 K N 1.895 122.351 120.400 0.093 0.000 2.484 79 K HA 0.353 4.674 4.320 0.002 0.000 0.280 79 K C -0.543 176.102 176.600 0.074 0.000 1.013 79 K CA 0.017 56.346 56.287 0.071 0.000 1.029 79 K CB -0.076 32.441 32.500 0.028 0.000 0.902 79 K HN 0.595 nan 8.250 nan 0.000 0.481 80 A N 4.030 126.874 122.820 0.041 0.000 2.549 80 A HA 0.330 4.652 4.320 0.002 0.000 0.297 80 A C -1.589 175.940 177.584 -0.092 0.000 1.061 80 A CA -0.944 51.062 52.037 -0.052 0.000 0.690 80 A CB 1.509 20.398 19.000 -0.184 0.000 1.287 80 A HN 0.809 nan 8.150 nan 0.000 0.402 81 Q N 0.853 120.585 119.800 -0.114 0.000 2.359 81 Q HA 0.787 5.128 4.340 0.002 0.000 0.275 81 Q C -1.241 174.741 176.000 -0.030 0.000 1.082 81 Q CA -0.832 54.886 55.803 -0.141 0.000 0.849 81 Q CB 1.122 29.775 28.738 -0.141 0.000 1.377 81 Q HN 0.433 nan 8.270 nan 0.000 0.452 82 F N 1.078 120.924 119.950 -0.174 0.000 2.563 82 F HA 0.086 4.614 4.527 0.002 0.000 0.363 82 F C 1.020 176.697 175.800 -0.205 0.000 1.123 82 F CA -1.883 55.995 58.000 -0.202 0.000 1.307 82 F CB 0.122 39.013 39.000 -0.181 0.000 1.115 82 F HN 0.755 nan 8.300 nan 0.000 0.592 83 C N 4.057 123.321 119.300 -0.060 0.000 2.644 83 C HA 0.372 4.833 4.460 0.002 0.000 0.417 83 C C 0.400 175.361 174.990 -0.049 0.000 1.304 83 C CA -1.024 57.892 59.018 -0.171 0.000 2.035 83 C CB -0.526 26.991 27.740 -0.372 0.000 2.673 83 C HN 0.917 nan 8.230 nan 0.000 0.602 84 E N 2.302 122.492 120.200 -0.016 0.000 2.437 84 E HA 0.050 4.402 4.350 0.002 0.000 0.263 84 E C -0.310 176.350 176.600 0.101 0.000 1.030 84 E CA -0.045 56.392 56.400 0.063 0.000 0.934 84 E CB 0.390 30.155 29.700 0.108 0.000 0.943 84 E HN 0.771 nan 8.360 nan 0.000 0.444 85 D N 1.188 121.627 120.400 0.064 0.000 2.472 85 D HA 0.151 4.792 4.640 0.002 0.000 0.237 85 D C 1.137 177.485 176.300 0.081 0.000 1.141 85 D CA 2.260 56.292 54.000 0.053 0.000 0.875 85 D CB 0.320 41.135 40.800 0.024 0.000 1.192 85 D HN 0.710 nan 8.370 nan 0.000 0.450 86 G N 2.649 111.492 108.800 0.072 0.000 2.199 86 G HA2 -0.316 3.645 3.960 0.002 0.000 0.254 86 G HA3 -0.316 3.645 3.960 0.002 0.000 0.254 86 G C 0.145 175.093 174.900 0.080 0.000 0.982 86 G CA 0.049 45.182 45.100 0.054 0.000 0.632 86 G HN 0.606 nan 8.290 nan 0.000 0.529 87 W N 3.092 124.376 121.300 -0.026 0.000 2.264 87 W HA 0.480 5.143 4.660 0.006 0.000 0.331 87 W C 0.979 177.491 176.519 -0.012 0.000 1.364 87 W CA 1.035 58.370 57.345 -0.016 0.000 1.253 87 W CB 0.596 30.045 29.460 -0.019 0.000 1.215 87 W HN 0.505 nan 8.180 nan 0.000 0.561 88 T N 3.423 117.537 114.554 -0.734 0.000 2.916 88 T HA 0.929 5.280 4.350 0.002 0.000 0.292 88 T C -0.026 173.942 174.700 -1.220 0.000 1.055 88 T CA -0.176 61.568 62.100 -0.593 0.000 1.009 88 T CB 1.742 70.472 68.868 -0.229 0.000 1.118 88 T HN 1.194 nan 8.240 nan 0.000 0.497 89 G N 0.681 109.240 108.800 -0.402 0.000 2.352 89 G HA2 0.298 4.259 3.960 0.002 0.000 0.283 89 G HA3 0.298 4.259 3.960 0.002 0.000 0.283 89 G C -1.468 173.538 174.900 0.176 0.000 1.308 89 G CA -1.255 43.779 45.100 -0.110 0.000 0.892 89 G HN 0.817 nan 8.290 nan 0.000 0.504 90 R N -0.138 120.513 120.500 0.253 0.000 2.594 90 R HA 0.615 4.956 4.340 0.002 0.000 0.272 90 R C 0.300 176.705 176.300 0.175 0.000 1.074 90 R CA 0.675 56.830 56.100 0.091 0.000 1.105 90 R CB 1.102 31.420 30.300 0.030 0.000 1.008 90 R HN 1.089 nan 8.270 nan 0.000 0.472 91 A N 2.204 124.977 122.820 -0.079 0.000 2.569 91 A HA 0.696 5.017 4.320 0.002 0.000 0.290 91 A C -1.834 175.518 177.584 -0.388 0.000 1.136 91 A CA -0.648 51.344 52.037 -0.074 0.000 0.710 91 A CB 1.358 20.357 19.000 -0.001 0.000 1.303 91 A HN 0.636 nan 8.150 nan 0.000 0.413 92 Y N -0.842 119.581 120.300 0.205 0.000 2.433 92 Y HA 0.441 4.993 4.550 0.004 0.000 0.337 92 Y C -0.784 175.258 175.900 0.236 0.000 1.026 92 Y CA -0.477 57.817 58.100 0.323 0.000 1.037 92 Y CB 1.652 40.230 38.460 0.196 0.000 1.245 92 Y HN 0.707 nan 8.280 nan 0.000 0.443 93 W N 4.818 126.216 121.300 0.162 0.000 2.335 93 W HA 0.394 5.055 4.660 0.002 0.000 0.307 93 W C -1.237 175.358 176.519 0.127 0.000 1.117 93 W CA -0.794 56.614 57.345 0.106 0.000 1.228 93 W CB 1.631 31.101 29.460 0.016 0.000 1.240 93 W HN 0.314 nan 8.180 nan 0.000 0.468 94 L N 4.156 125.530 121.223 0.253 0.000 2.302 94 L HA 0.151 4.492 4.340 0.002 0.000 0.285 94 L C 0.964 177.933 176.870 0.165 0.000 1.090 94 L CA 0.168 55.124 54.840 0.193 0.000 0.866 94 L CB -0.034 42.117 42.059 0.154 0.000 1.244 94 L HN 0.225 nan 8.230 nan 0.000 0.435 95 T N -2.109 112.540 114.554 0.158 0.000 2.948 95 T HA 0.362 4.713 4.350 0.002 0.000 0.285 95 T C 1.293 176.047 174.700 0.089 0.000 1.019 95 T CA -0.066 62.106 62.100 0.122 0.000 1.013 95 T CB 1.375 70.307 68.868 0.107 0.000 1.117 95 T HN 0.453 nan 8.240 nan 0.000 0.533 96 S N 0.638 116.381 115.700 0.072 0.000 2.442 96 S HA -0.124 4.347 4.470 0.002 0.000 0.236 96 S C 1.902 176.536 174.600 0.057 0.000 1.007 96 S CA 1.097 59.334 58.200 0.061 0.000 0.965 96 S CB -1.015 62.217 63.200 0.053 0.000 0.773 96 S HN 0.958 nan 8.310 nan 0.000 0.504 97 S N 0.302 116.036 115.700 0.057 0.000 2.548 97 S HA 0.578 5.049 4.470 0.002 0.000 0.215 97 S C 0.942 175.578 174.600 0.061 0.000 0.976 97 S CA -0.009 58.221 58.200 0.051 0.000 0.908 97 S CB -0.063 63.163 63.200 0.042 0.000 0.781 97 S HN 1.232 nan 8.310 nan 0.000 0.519 98 G N 0.067 108.913 108.800 0.076 0.000 2.369 98 G HA2 0.267 4.228 3.960 0.002 0.000 0.307 98 G HA3 0.267 4.228 3.960 0.002 0.000 0.307 98 G C -1.499 173.475 174.900 0.123 0.000 1.327 98 G CA -0.596 44.557 45.100 0.088 0.000 0.963 98 G HN 0.352 nan 8.290 nan 0.000 0.590 99 V N 1.444 121.443 119.914 0.142 0.000 2.498 99 V HA 0.549 4.670 4.120 0.002 0.000 0.279 99 V C -0.324 175.921 176.094 0.252 0.000 1.048 99 V CA -0.383 62.042 62.300 0.208 0.000 0.967 99 V CB 1.434 33.371 31.823 0.191 0.000 0.988 99 V HN 0.621 nan 8.190 nan 0.000 0.473 100 E N 6.321 126.704 120.200 0.305 0.000 2.199 100 E HA 0.448 4.799 4.350 0.002 0.000 0.269 100 E C -2.695 174.095 176.600 0.316 0.000 0.899 100 E CA -2.248 54.304 56.400 0.254 0.000 0.772 100 E CB 2.167 31.930 29.700 0.105 0.000 1.155 100 E HN 0.375 nan 8.360 nan 0.000 0.408 101 P HA 0.351 nan 4.420 nan 0.000 0.277 101 P C -0.193 177.248 177.300 0.235 0.000 1.240 101 P CA -0.075 63.131 63.100 0.178 0.000 0.798 101 P CB 1.430 33.241 31.700 0.185 0.000 0.979 102 G N 0.033 108.965 108.800 0.219 0.000 2.650 102 G HA2 0.610 4.571 3.960 0.002 0.000 0.310 102 G HA3 0.610 4.571 3.960 0.002 0.000 0.310 102 G C -1.224 173.817 174.900 0.235 0.000 1.270 102 G CA -0.354 44.869 45.100 0.205 0.000 0.810 102 G HN 0.574 nan 8.290 nan 0.000 0.493 103 V N -2.520 117.493 119.914 0.165 0.000 3.114 103 V HA 0.821 4.942 4.120 0.002 0.000 0.308 103 V C -1.266 174.775 176.094 -0.088 0.000 1.168 103 V CA -1.184 61.008 62.300 -0.181 0.000 1.015 103 V CB 2.062 33.298 31.823 -0.978 0.000 1.050 103 V HN 0.703 nan 8.190 nan 0.000 0.433 104 I N 2.788 123.250 120.570 -0.179 0.000 2.382 104 I HA 0.759 4.930 4.170 0.002 0.000 0.286 104 I C 0.793 176.709 176.117 -0.335 0.000 1.002 104 I CA 0.148 61.345 61.300 -0.172 0.000 1.135 104 I CB 0.898 38.939 38.000 0.068 0.000 1.288 104 I HN 1.060 nan 8.210 nan 0.000 0.448 105 G N 4.888 113.200 108.800 -0.814 0.000 2.753 105 G HA2 0.341 4.303 3.960 0.002 0.000 0.285 105 G HA3 0.341 4.303 3.960 0.002 0.000 0.285 105 G C -0.326 174.334 174.900 -0.399 0.000 1.344 105 G CA -0.870 43.834 45.100 -0.659 0.000 1.050 105 G HN 0.631 nan 8.290 nan 0.000 0.532 106 N N 0.245 118.907 118.700 -0.064 0.000 2.416 106 N HA 0.381 5.123 4.740 0.002 0.000 0.271 106 N C 0.936 176.529 175.510 0.137 0.000 1.245 106 N CA 0.962 54.034 53.050 0.037 0.000 0.940 106 N CB 0.617 39.149 38.487 0.074 0.000 1.175 106 N HN 0.998 nan 8.380 nan 0.000 0.483 107 G N 1.951 110.792 108.800 0.068 0.000 2.137 107 G HA2 -0.255 3.706 3.960 0.002 0.000 0.237 107 G HA3 -0.255 3.706 3.960 0.002 0.000 0.237 107 G C -0.239 174.816 174.900 0.259 0.000 1.002 107 G CA 0.481 45.659 45.100 0.130 0.000 0.702 107 G HN 0.670 nan 8.290 nan 0.000 0.515 108 F N -2.533 117.466 119.950 0.082 0.000 2.770 108 F HA 0.829 5.356 4.527 0.001 0.000 0.313 108 F C -0.568 175.321 175.800 0.147 0.000 1.154 108 F CA -1.096 56.969 58.000 0.109 0.000 0.923 108 F CB 0.574 39.630 39.000 0.092 0.000 1.301 108 F HN 0.899 nan 8.300 nan 0.000 0.449 109 A N 1.643 124.640 122.820 0.294 0.000 2.430 109 A HA 0.909 5.230 4.320 0.002 0.000 0.300 109 A C -2.188 175.683 177.584 0.478 0.000 1.124 109 A CA -0.781 51.428 52.037 0.287 0.000 0.766 109 A CB 1.643 20.895 19.000 0.419 0.000 1.328 109 A HN 1.444 nan 8.150 nan 0.000 0.424 110 F N 0.674 120.721 119.950 0.162 0.000 2.588 110 F HA 0.555 5.090 4.527 0.013 0.000 0.318 110 F C -0.947 174.622 175.800 -0.385 0.000 1.155 110 F CA -0.644 57.328 58.000 -0.045 0.000 0.967 110 F CB 1.281 40.279 39.000 -0.003 0.000 1.236 110 F HN 0.790 nan 8.300 nan 0.000 0.455 111 C N 6.293 124.760 119.300 -1.389 0.000 2.456 111 C HA 0.479 4.940 4.460 0.002 0.000 0.325 111 C C 1.070 175.131 174.990 -1.548 0.000 1.217 111 C CA -0.486 57.650 59.018 -1.470 0.000 1.687 111 C CB 0.150 26.881 27.740 -1.683 0.000 2.270 111 C HN 0.974 nan 8.230 nan 0.000 0.499 112 F N 2.502 121.845 119.950 -1.012 0.000 2.546 112 F HA 0.074 4.600 4.527 -0.003 0.000 0.298 112 F C 1.786 176.973 175.800 -1.021 0.000 1.120 112 F CA 1.318 58.732 58.000 -0.976 0.000 1.456 112 F CB -0.014 38.440 39.000 -0.910 0.000 1.088 112 F HN 0.805 nan 8.300 nan 0.000 0.572 113 T N -3.653 110.536 114.554 -0.608 0.000 2.716 113 T HA 0.742 5.093 4.350 0.002 0.000 0.286 113 T C -0.080 174.363 174.700 -0.429 0.000 1.052 113 T CA -0.850 61.003 62.100 -0.411 0.000 1.024 113 T CB 0.865 69.630 68.868 -0.171 0.000 1.349 113 T HN 0.010 nan 8.240 nan 0.000 0.525 114 A N -0.541 122.106 122.820 -0.288 0.000 2.613 114 A HA 0.232 4.553 4.320 0.002 0.000 0.230 114 A C 1.227 178.600 177.584 -0.351 0.000 1.051 114 A CA -0.177 51.706 52.037 -0.256 0.000 0.754 114 A CB -0.792 18.124 19.000 -0.140 0.000 0.979 114 A HN 0.991 nan 8.150 nan 0.000 0.510 115 C N 2.016 121.046 119.300 -0.450 0.000 2.625 115 C HA 0.539 5.001 4.460 0.002 0.000 0.285 115 C C 1.520 176.299 174.990 -0.350 0.000 1.279 115 C CA 0.356 58.979 59.018 -0.659 0.000 1.698 115 C CB -2.050 24.958 27.740 -1.221 0.000 1.821 115 C HN 1.761 nan 8.230 nan 0.000 0.600 116 G N 1.170 109.872 108.800 -0.163 0.000 2.725 116 G HA2 -0.121 3.840 3.960 0.002 0.000 0.220 116 G HA3 -0.121 3.840 3.960 0.002 0.000 0.220 116 G C -0.988 173.956 174.900 0.074 0.000 1.357 116 G CA -0.699 44.400 45.100 -0.003 0.000 0.866 116 G HN 0.288 nan 8.290 nan 0.000 0.548 117 D N 0.265 120.730 120.400 0.109 0.000 2.378 117 D HA 0.396 5.037 4.640 0.002 0.000 0.238 117 D C 1.137 177.577 176.300 0.232 0.000 1.180 117 D CA 0.578 54.658 54.000 0.133 0.000 0.895 117 D CB 0.640 41.486 40.800 0.077 0.000 1.192 117 D HN 0.502 nan 8.370 nan 0.000 0.438 118 S N -0.320 115.500 115.700 0.199 0.000 2.558 118 S HA 0.323 4.794 4.470 0.002 0.000 0.293 118 S C 1.364 175.989 174.600 0.041 0.000 1.292 118 S CA 0.604 58.891 58.200 0.146 0.000 1.063 118 S CB 0.783 64.046 63.200 0.105 0.000 0.831 118 S HN 0.703 nan 8.310 nan 0.000 0.499 119 G N 2.569 111.389 108.800 0.034 0.000 2.213 119 G HA2 -0.256 3.705 3.960 0.002 0.000 0.236 119 G HA3 -0.256 3.705 3.960 0.002 0.000 0.236 119 G C 0.187 175.109 174.900 0.038 0.000 0.991 119 G CA -0.043 45.037 45.100 -0.035 0.000 0.629 119 G HN 0.747 nan 8.290 nan 0.000 0.517 120 S N 3.204 118.982 115.700 0.130 0.000 2.629 120 S HA 0.373 4.844 4.470 0.002 0.000 0.302 120 S C -1.877 172.783 174.600 0.100 0.000 1.244 120 S CA -0.070 58.218 58.200 0.146 0.000 1.098 120 S CB 0.969 64.302 63.200 0.222 0.000 0.858 120 S HN 0.340 nan 8.310 nan 0.000 0.502 121 P HA 0.128 nan 4.420 nan 0.000 0.268 121 P C -0.949 176.284 177.300 -0.113 0.000 1.205 121 P CA -0.213 62.919 63.100 0.054 0.000 0.771 121 P CB 0.447 32.306 31.700 0.264 0.000 0.858 122 V N 4.892 124.638 119.914 -0.280 0.000 2.378 122 V HA 0.427 4.548 4.120 0.002 0.000 0.288 122 V C 0.366 176.253 176.094 -0.346 0.000 1.016 122 V CA -0.499 61.465 62.300 -0.559 0.000 0.840 122 V CB 0.844 32.098 31.823 -0.948 0.000 0.994 122 V HN 0.410 nan 8.190 nan 0.000 0.431 123 I N 2.217 122.667 120.570 -0.200 0.000 2.603 123 I HA 0.810 4.981 4.170 0.002 0.000 0.300 123 I C 0.493 176.568 176.117 -0.070 0.000 1.017 123 I CA -0.382 60.831 61.300 -0.146 0.000 1.098 123 I CB 2.422 40.384 38.000 -0.063 0.000 1.279 123 I HN 0.638 nan 8.210 nan 0.000 0.437 124 T N 0.650 115.067 114.554 -0.229 0.000 2.788 124 T HA 0.184 4.535 4.350 0.002 0.000 0.287 124 T C 1.086 175.806 174.700 0.033 0.000 1.007 124 T CA 0.232 62.156 62.100 -0.294 0.000 1.005 124 T CB 1.069 69.272 68.868 -1.107 0.000 1.012 124 T HN 0.901 nan 8.240 nan 0.000 0.530 125 E N 0.690 121.036 120.200 0.242 0.000 2.219 125 E HA -0.181 4.170 4.350 0.002 0.000 0.198 125 E C 1.806 178.480 176.600 0.124 0.000 0.998 125 E CA 1.245 57.832 56.400 0.311 0.000 0.818 125 E CB -0.525 29.413 29.700 0.397 0.000 0.741 125 E HN 0.732 nan 8.360 nan 0.000 0.477 126 A N 0.612 123.441 122.820 0.015 0.000 2.278 126 A HA 0.411 4.732 4.320 0.002 0.000 0.212 126 A C 1.783 179.317 177.584 -0.083 0.000 1.213 126 A CA 0.503 52.523 52.037 -0.030 0.000 0.840 126 A CB -0.348 18.626 19.000 -0.043 0.000 0.866 126 A HN 0.540 nan 8.150 nan 0.000 0.489 127 G N -0.579 108.164 108.800 -0.095 0.000 2.143 127 G HA2 -0.226 3.735 3.960 0.002 0.000 0.249 127 G HA3 -0.226 3.735 3.960 0.002 0.000 0.249 127 G C -0.143 174.660 174.900 -0.161 0.000 0.981 127 G CA 0.351 45.400 45.100 -0.085 0.000 0.665 127 G HN 0.626 nan 8.290 nan 0.000 0.528 128 E N -0.717 119.326 120.200 -0.261 0.000 2.283 128 E HA 0.562 4.913 4.350 0.002 0.000 0.271 128 E C -0.188 176.209 176.600 -0.338 0.000 1.031 128 E CA -0.992 55.230 56.400 -0.296 0.000 0.868 128 E CB 1.791 31.277 29.700 -0.356 0.000 1.094 128 E HN 0.183 nan 8.360 nan 0.000 0.401 129 L N 3.422 124.463 121.223 -0.304 0.000 2.260 129 L HA 0.078 4.419 4.340 0.002 0.000 0.289 129 L C 0.307 176.994 176.870 -0.305 0.000 1.057 129 L CA 0.201 54.828 54.840 -0.355 0.000 0.811 129 L CB 1.116 42.953 42.059 -0.371 0.000 1.184 129 L HN 0.474 nan 8.230 nan 0.000 0.429 130 V N 4.648 124.377 119.914 -0.309 0.000 2.488 130 V HA 0.415 4.536 4.120 0.002 0.000 0.246 130 V C 1.253 177.187 176.094 -0.267 0.000 1.046 130 V CA 1.192 63.330 62.300 -0.271 0.000 1.053 130 V CB -0.921 30.752 31.823 -0.251 0.000 0.679 130 V HN 1.028 nan 8.190 nan 0.000 0.458 131 G N -0.667 108.002 108.800 -0.219 0.000 2.367 131 G HA2 0.393 4.354 3.960 0.002 0.000 0.272 131 G HA3 0.393 4.354 3.960 0.002 0.000 0.272 131 G C -1.428 173.478 174.900 0.009 0.000 1.271 131 G CA 0.053 45.103 45.100 -0.082 0.000 0.893 131 G HN 0.760 nan 8.290 nan 0.000 0.485 132 V N -2.300 117.671 119.914 0.096 0.000 2.823 132 V HA 0.834 4.956 4.120 0.002 0.000 0.312 132 V C -0.152 175.993 176.094 0.085 0.000 1.072 132 V CA -0.891 61.442 62.300 0.056 0.000 0.937 132 V CB 1.445 33.276 31.823 0.013 0.000 1.013 132 V HN 1.303 nan 8.190 nan 0.000 0.430 133 H N 2.491 121.589 119.070 0.047 0.000 2.683 133 H HA 0.663 5.220 4.556 0.002 0.000 0.339 133 H C 0.152 175.552 175.328 0.121 0.000 1.081 133 H CA 0.966 57.103 56.048 0.149 0.000 1.432 133 H CB 1.137 31.071 29.762 0.287 0.000 1.462 133 H HN 1.143 nan 8.280 nan 0.000 0.557 134 T N 2.426 116.620 114.554 -0.599 0.000 2.881 134 T HA 0.555 4.906 4.350 0.002 0.000 0.290 134 T C 0.621 174.995 174.700 -0.545 0.000 1.000 134 T CA -0.560 61.307 62.100 -0.387 0.000 0.978 134 T CB 1.542 70.361 68.868 -0.082 0.000 0.997 134 T HN 0.772 nan 8.240 nan 0.000 0.443 142 G N -0.077 108.800 108.800 0.128 0.000 2.384 142 G HA2 0.355 4.316 3.960 0.002 0.000 0.204 142 G HA3 0.355 4.316 3.960 0.002 0.000 0.204 142 G C -0.452 174.492 174.900 0.073 0.000 1.237 142 G CA 0.019 45.181 45.100 0.104 0.000 1.060 142 G HN 1.604 nan 8.290 nan 0.000 0.514 143 I N -3.141 117.424 120.570 -0.008 0.000 2.894 143 I HA 0.818 4.990 4.170 0.002 0.000 0.302 143 I C -0.485 175.696 176.117 0.107 0.000 1.188 143 I CA -1.536 59.804 61.300 0.068 0.000 1.014 143 I CB 2.237 40.203 38.000 -0.055 0.000 1.242 143 I HN 0.548 nan 8.210 nan 0.000 0.430 144 V N 2.552 122.583 119.914 0.195 0.000 2.370 144 V HA 0.407 4.528 4.120 0.002 0.000 0.283 144 V C 0.121 176.297 176.094 0.137 0.000 1.023 144 V CA -0.210 62.182 62.300 0.153 0.000 0.857 144 V CB 1.413 33.310 31.823 0.124 0.000 0.985 144 V HN 0.852 nan 8.190 nan 0.000 0.443 145 T N 6.281 120.902 114.554 0.111 0.000 2.767 145 T HA 0.467 4.819 4.350 0.002 0.000 0.284 145 T C 0.195 174.941 174.700 0.077 0.000 0.973 145 T CA -0.504 61.682 62.100 0.143 0.000 0.996 145 T CB 0.617 69.576 68.868 0.151 0.000 0.927 145 T HN 0.569 nan 8.240 nan 0.000 0.456 146 R N 3.368 123.842 120.500 -0.043 0.000 2.543 146 R HA 0.256 4.597 4.340 0.002 0.000 0.268 146 R C -1.709 174.213 176.300 -0.631 0.000 1.067 146 R CA -2.054 53.873 56.100 -0.288 0.000 1.142 146 R CB 0.048 30.207 30.300 -0.234 0.000 1.110 146 R HN 0.284 nan 8.270 nan 0.000 0.549 147 P HA -0.224 nan 4.420 nan 0.000 0.218 147 P C 0.962 177.790 177.300 -0.787 0.000 1.146 147 P CA 1.530 63.482 63.100 -1.913 0.000 0.813 147 P CB 0.139 30.685 31.700 -1.923 0.000 0.778 148 S N -2.315 113.125 115.700 -0.433 0.000 2.515 148 S HA 0.133 4.605 4.470 0.002 0.000 0.231 148 S C 1.814 176.367 174.600 -0.079 0.000 0.987 148 S CA 0.825 58.917 58.200 -0.180 0.000 0.936 148 S CB -1.206 61.917 63.200 -0.128 0.000 0.766 148 S HN 0.305 nan 8.310 nan 0.000 0.528 149 G N 1.090 109.853 108.800 -0.063 0.000 2.241 149 G HA2 -0.338 3.623 3.960 0.002 0.000 0.244 149 G HA3 -0.338 3.623 3.960 0.002 0.000 0.244 149 G C 0.045 175.010 174.900 0.108 0.000 0.998 149 G CA 0.211 45.351 45.100 0.066 0.000 0.621 149 G HN 0.985 nan 8.290 nan 0.000 0.519 150 Q N 0.228 120.043 119.800 0.025 0.000 2.492 150 Q HA 0.575 4.916 4.340 0.002 0.000 0.238 150 Q C 0.124 176.169 176.000 0.075 0.000 1.045 150 Q CA 0.030 55.830 55.803 -0.005 0.000 0.934 150 Q CB 0.416 29.089 28.738 -0.108 0.000 1.276 150 Q HN 1.174 nan 8.270 nan 0.000 0.521 151 F N -0.911 119.029 119.950 -0.018 0.000 2.629 151 F HA 0.718 5.246 4.527 0.001 0.000 0.316 151 F C -1.136 174.671 175.800 0.013 0.000 1.081 151 F CA -1.437 56.559 58.000 -0.005 0.000 0.954 151 F CB 1.045 40.048 39.000 0.006 0.000 1.337 151 F HN 0.870 nan 8.300 nan 0.000 0.474 152 C N 1.172 120.621 119.300 0.248 0.000 2.563 152 C HA 0.617 5.078 4.460 0.002 0.000 0.314 152 C C -1.054 174.123 174.990 0.312 0.000 1.199 152 C CA -0.785 58.361 59.018 0.214 0.000 1.564 152 C CB 1.230 29.038 27.740 0.113 0.000 2.173 152 C HN 0.886 nan 8.230 nan 0.000 0.485 153 N N 1.648 120.533 118.700 0.307 0.000 2.529 153 N HA 0.303 5.045 4.740 0.002 0.000 0.278 153 N C -0.292 175.379 175.510 0.268 0.000 1.146 153 N CA -0.144 53.067 53.050 0.269 0.000 0.980 153 N CB 1.756 40.379 38.487 0.227 0.000 1.124 153 N HN 0.685 nan 8.380 nan 0.000 0.458 154 V N 2.892 122.948 119.914 0.236 0.000 2.521 154 V HA 0.093 4.215 4.120 0.002 0.000 0.286 154 V C 0.541 176.729 176.094 0.156 0.000 1.034 154 V CA 0.361 62.798 62.300 0.228 0.000 1.045 154 V CB -0.052 31.879 31.823 0.181 0.000 0.974 154 V HN 0.552 nan 8.190 nan 0.000 0.480 155 K N 5.142 125.656 120.400 0.191 0.000 2.480 155 K HA 0.574 4.896 4.320 0.002 0.000 0.258 155 K C -2.744 173.888 176.600 0.053 0.000 0.990 155 K CA -1.883 54.438 56.287 0.056 0.000 0.857 155 K CB 2.168 34.661 32.500 -0.012 0.000 1.384 155 K HN 0.306 nan 8.250 nan 0.000 0.446 156 P HA 0.159 nan 4.420 nan 0.000 0.271 156 P C -0.946 176.255 177.300 -0.165 0.000 1.233 156 P CA -0.226 62.851 63.100 -0.038 0.000 0.789 156 P CB 0.562 32.197 31.700 -0.108 0.000 0.951 157 I N -0.471 119.960 120.570 -0.232 0.000 2.686 157 I HA 0.283 4.454 4.170 0.002 0.000 0.295 157 I C -0.403 175.551 176.117 -0.272 0.000 1.114 157 I CA -1.235 59.846 61.300 -0.366 0.000 1.038 157 I CB 1.860 39.535 38.000 -0.542 0.000 1.238 157 I HN 0.148 nan 8.210 nan 0.000 0.420 158 K N 4.638 124.921 120.400 -0.195 0.000 2.436 158 K HA 0.019 4.340 4.320 0.002 0.000 0.275 158 K C 0.716 177.248 176.600 -0.113 0.000 0.999 158 K CA -0.205 56.009 56.287 -0.122 0.000 0.980 158 K CB 0.875 33.326 32.500 -0.081 0.000 0.919 158 K HN 0.454 nan 8.250 nan 0.000 0.484 159 L N 3.619 124.793 121.223 -0.082 0.000 2.042 159 L HA -0.249 4.092 4.340 0.002 0.000 0.210 159 L C 2.215 179.081 176.870 -0.007 0.000 1.076 159 L CA 2.122 56.930 54.840 -0.053 0.000 0.749 159 L CB -0.735 41.309 42.059 -0.025 0.000 0.893 159 L HN 0.856 nan 8.230 nan 0.000 0.432 160 S N -1.613 114.084 115.700 -0.005 0.000 2.383 160 S HA -0.183 4.289 4.470 0.002 0.000 0.229 160 S C 1.811 176.431 174.600 0.034 0.000 1.030 160 S CA 1.236 59.444 58.200 0.013 0.000 1.002 160 S CB -0.565 62.635 63.200 -0.001 0.000 0.829 160 S HN 0.550 nan 8.310 nan 0.000 0.467 161 E N 0.886 121.106 120.200 0.034 0.000 2.112 161 E HA 0.089 4.440 4.350 0.002 0.000 0.190 161 E C 2.046 178.785 176.600 0.232 0.000 0.979 161 E CA 0.470 56.924 56.400 0.090 0.000 0.814 161 E CB -0.528 29.228 29.700 0.093 0.000 0.762 161 E HN 0.449 nan 8.360 nan 0.000 0.460 162 L N 1.471 122.808 121.223 0.189 0.000 2.079 162 L HA -0.130 4.211 4.340 0.002 0.000 0.210 162 L C 2.120 179.287 176.870 0.494 0.000 1.081 162 L CA 1.565 56.592 54.840 0.312 0.000 0.752 162 L CB -0.703 41.339 42.059 -0.029 0.000 0.896 162 L HN -0.075 nan 8.230 nan 0.000 0.433 163 S N -0.451 115.417 115.700 0.279 0.000 2.400 163 S HA -0.222 4.249 4.470 0.002 0.000 0.232 163 S C 1.691 176.444 174.600 0.256 0.000 1.025 163 S CA 1.409 59.771 58.200 0.270 0.000 0.993 163 S CB -0.374 62.905 63.200 0.131 0.000 0.808 163 S HN 0.578 nan 8.310 nan 0.000 0.478 164 E N -0.041 120.228 120.200 0.114 0.000 2.267 164 E HA -0.117 4.234 4.350 0.002 0.000 0.197 164 E C 0.840 177.304 176.600 -0.226 0.000 0.998 164 E CA 0.903 57.231 56.400 -0.121 0.000 0.830 164 E CB -0.188 29.333 29.700 -0.299 0.000 0.751 164 E HN 0.581 nan 8.360 nan 0.000 0.491 165 F N -0.921 119.074 119.950 0.075 0.000 2.765 165 F HA 0.184 4.710 4.527 -0.001 0.000 0.302 165 F C 0.228 175.769 175.800 -0.432 0.000 1.111 165 F CA 0.109 58.023 58.000 -0.143 0.000 1.359 165 F CB 0.406 39.316 39.000 -0.149 0.000 1.097 165 F HN -0.176 nan 8.300 nan 0.000 0.577 166 F N -0.335 119.743 119.950 0.213 0.000 2.532 166 F HA 0.691 5.217 4.527 -0.002 0.000 0.321 166 F C 0.302 176.162 175.800 0.100 0.000 1.089 166 F CA -1.312 56.788 58.000 0.167 0.000 0.926 166 F CB 1.088 40.195 39.000 0.178 0.000 1.168 166 F HN -0.220 nan 8.300 nan 0.000 0.459 167 A N 1.321 124.283 122.820 0.236 0.000 2.352 167 A HA 0.968 5.290 4.320 0.002 0.000 0.299 167 A C -0.007 177.682 177.584 0.174 0.000 1.160 167 A CA -0.409 51.723 52.037 0.159 0.000 0.933 167 A CB 0.963 20.021 19.000 0.097 0.000 1.387 167 A HN 1.631 nan 8.150 nan 0.000 0.487 168 G N -0.739 108.130 108.800 0.116 0.000 2.742 168 G HA2 0.220 4.181 3.960 0.002 0.000 0.686 168 G HA3 0.220 4.181 3.960 0.002 0.000 0.686 168 G C -3.104 171.843 174.900 0.077 0.000 1.220 168 G CA -0.428 44.730 45.100 0.097 0.000 0.783 168 G HN 0.748 nan 8.290 nan 0.000 0.646 169 P HA 0.182 nan 4.420 nan 0.000 0.269 169 P C 0.083 177.410 177.300 0.044 0.000 1.209 169 P CA 0.052 63.178 63.100 0.044 0.000 0.776 169 P CB 0.703 32.423 31.700 0.035 0.000 0.876 170 K N 1.040 121.463 120.400 0.038 0.000 2.484 170 K HA 0.174 4.495 4.320 0.002 0.000 0.280 170 K C 0.226 176.843 176.600 0.027 0.000 1.013 170 K CA 0.153 56.461 56.287 0.034 0.000 1.029 170 K CB 0.115 32.631 32.500 0.028 0.000 0.902 170 K HN 0.345 nan 8.250 nan 0.000 0.481 171 V N 1.503 121.432 119.914 0.026 0.000 3.040 171 V HA 0.531 4.653 4.120 0.002 0.000 0.312 171 V C -2.750 173.354 176.094 0.017 0.000 1.115 171 V CA -3.031 59.280 62.300 0.020 0.000 0.998 171 V CB 1.665 33.499 31.823 0.018 0.000 1.042 171 V HN 0.550 nan 8.190 nan 0.000 0.433 172 P HA 0.179 nan 4.420 nan 0.000 0.267 172 P C 0.541 177.849 177.300 0.012 0.000 1.205 172 P CA -0.074 63.033 63.100 0.012 0.000 0.765 172 P CB 0.781 32.487 31.700 0.010 0.000 0.828 173 L N 4.134 125.364 121.223 0.013 0.000 2.191 173 L HA 0.012 4.354 4.340 0.002 0.000 0.212 173 L C 1.452 178.329 176.870 0.012 0.000 1.103 173 L CA 2.355 57.203 54.840 0.014 0.000 0.769 173 L CB -1.337 40.731 42.059 0.016 0.000 0.908 173 L HN 0.710 nan 8.230 nan 0.000 0.438 174 G N -0.611 108.196 108.800 0.010 0.000 2.611 174 G HA2 -0.426 3.535 3.960 0.002 0.000 0.301 174 G HA3 -0.426 3.535 3.960 0.002 0.000 0.301 174 G C 0.627 175.533 174.900 0.010 0.000 1.233 174 G CA 0.450 45.555 45.100 0.009 0.000 0.993 174 G HN 0.330 nan 8.290 nan 0.000 0.553 175 D N 0.544 120.950 120.400 0.009 0.000 2.349 175 D HA 0.168 4.809 4.640 0.002 0.000 0.215 175 D C 1.637 177.945 176.300 0.014 0.000 1.016 175 D CA 0.732 54.738 54.000 0.010 0.000 0.870 175 D CB -0.049 40.755 40.800 0.007 0.000 0.917 175 D HN 0.798 nan 8.370 nan 0.000 0.524 176 V N 0.728 120.651 119.914 0.016 0.000 2.617 176 V HA -0.014 4.108 4.120 0.002 0.000 0.304 176 V C 0.146 176.261 176.094 0.035 0.000 1.040 176 V CA -0.467 61.847 62.300 0.023 0.000 1.149 176 V CB 0.256 32.093 31.823 0.023 0.000 0.914 176 V HN -0.095 nan 8.190 nan 0.000 0.487 177 K N 5.472 125.897 120.400 0.041 0.000 2.218 177 K HA 0.587 4.908 4.320 0.002 0.000 0.276 177 K C -0.808 175.837 176.600 0.076 0.000 1.022 177 K CA -0.378 55.938 56.287 0.049 0.000 0.946 177 K CB 1.436 33.962 32.500 0.043 0.000 1.000 177 K HN 0.673 nan 8.250 nan 0.000 0.468 178 I N 1.629 122.241 120.570 0.070 0.000 2.436 178 I HA 0.197 4.369 4.170 0.002 0.000 0.289 178 I C 0.588 176.750 176.117 0.074 0.000 1.010 178 I CA -0.008 61.344 61.300 0.086 0.000 1.098 178 I CB 1.830 39.869 38.000 0.065 0.000 1.266 178 I HN 0.733 nan 8.210 nan 0.000 0.434 179 G N 2.710 111.560 108.800 0.083 0.000 2.683 179 G HA2 0.201 4.163 3.960 0.002 0.000 0.260 179 G HA3 0.201 4.163 3.960 0.002 0.000 0.260 179 G C 0.954 175.907 174.900 0.089 0.000 1.238 179 G CA 0.264 45.400 45.100 0.060 0.000 0.934 179 G HN 0.704 nan 8.290 nan 0.000 0.534 180 S N -1.451 114.320 115.700 0.118 0.000 2.481 180 S HA -0.109 4.362 4.470 0.002 0.000 0.231 180 S C 1.678 176.404 174.600 0.211 0.000 0.996 180 S CA 1.220 59.508 58.200 0.148 0.000 0.942 180 S CB -0.291 62.996 63.200 0.146 0.000 0.768 180 S HN 0.591 nan 8.310 nan 0.000 0.520 181 H N 0.889 119.974 119.070 0.025 0.000 2.555 181 H HA 0.425 4.981 4.556 0.000 0.000 0.269 181 H C 0.155 175.549 175.328 0.110 0.000 0.988 181 H CA -0.162 55.929 56.048 0.072 0.000 1.178 181 H CB -0.235 29.558 29.762 0.051 0.000 1.373 181 H HN 0.452 nan 8.280 nan 0.000 0.588 182 I N 1.051 121.708 120.570 0.146 0.000 2.378 182 I HA 0.202 4.374 4.170 0.002 0.000 0.291 182 I C -0.342 175.764 176.117 -0.019 0.000 0.992 182 I CA -0.687 60.612 61.300 -0.002 0.000 1.154 182 I CB 2.207 40.192 38.000 -0.025 0.000 1.315 182 I HN -0.118 nan 8.210 nan 0.000 0.448 183 I N 6.479 127.010 120.570 -0.064 0.000 2.322 183 I HA 0.150 4.321 4.170 0.002 0.000 0.292 183 I C 0.557 176.649 176.117 -0.042 0.000 1.060 183 I CA -0.274 60.996 61.300 -0.050 0.000 1.309 183 I CB 0.440 38.399 38.000 -0.069 0.000 1.415 183 I HN 0.459 nan 8.210 nan 0.000 0.492 184 K N 6.916 127.303 120.400 -0.021 0.000 2.220 184 K HA 0.048 4.369 4.320 0.002 0.000 0.283 184 K C 0.047 176.638 176.600 -0.015 0.000 1.098 184 K CA -0.173 56.106 56.287 -0.013 0.000 0.928 184 K CB 0.318 32.818 32.500 -0.001 0.000 1.214 184 K HN 0.634 nan 8.250 nan 0.000 0.442 185 D N 1.752 122.141 120.400 -0.019 0.000 2.431 185 D HA 0.018 4.659 4.640 0.002 0.000 0.213 185 D C 0.041 176.335 176.300 -0.010 0.000 1.130 185 D CA -0.152 53.838 54.000 -0.017 0.000 0.834 185 D CB 0.757 41.542 40.800 -0.024 0.000 0.985 185 D HN 0.311 nan 8.370 nan 0.000 0.504 186 T N -0.900 113.651 114.554 -0.005 0.000 2.840 186 T HA 0.384 4.735 4.350 0.002 0.000 0.317 186 T C -0.596 174.107 174.700 0.004 0.000 1.401 186 T CA -0.387 61.713 62.100 0.000 0.000 1.028 186 T CB 1.214 70.084 68.868 0.003 0.000 1.317 186 T HN 0.179 nan 8.240 nan 0.000 0.495 187 C N 1.664 120.968 119.300 0.007 0.000 2.976 187 C HA 0.664 5.125 4.460 0.002 0.000 0.274 187 C C -0.161 174.835 174.990 0.011 0.000 1.487 187 C CA -0.674 58.349 59.018 0.009 0.000 1.789 187 C CB -1.148 26.596 27.740 0.008 0.000 2.771 187 C HN 0.653 nan 8.230 nan 0.000 0.551 188 E N 1.573 121.780 120.200 0.013 0.000 2.210 188 E HA 0.668 5.019 4.350 0.002 0.000 0.266 188 E C -0.723 175.890 176.600 0.023 0.000 0.883 188 E CA -0.050 56.360 56.400 0.017 0.000 0.761 188 E CB 2.767 32.476 29.700 0.016 0.000 1.156 188 E HN 0.538 nan 8.360 nan 0.000 0.412 189 V N -0.624 119.306 119.914 0.027 0.000 3.114 189 V HA 0.622 4.744 4.120 0.002 0.000 0.308 189 V C -2.833 173.288 176.094 0.045 0.000 1.168 189 V CA -2.917 59.405 62.300 0.036 0.000 1.015 189 V CB 1.905 33.742 31.823 0.023 0.000 1.050 189 V HN 0.331 nan 8.190 nan 0.000 0.433 190 P HA 0.156 nan 4.420 nan 0.000 0.266 190 P C 1.104 178.443 177.300 0.065 0.000 1.195 190 P CA 0.658 63.813 63.100 0.092 0.000 0.768 190 P CB 0.825 32.628 31.700 0.172 0.000 0.838 191 S N 1.213 116.951 115.700 0.063 0.000 2.370 191 S HA -0.227 4.244 4.470 0.002 0.000 0.226 191 S C 1.420 176.042 174.600 0.037 0.000 1.033 191 S CA 1.643 59.869 58.200 0.043 0.000 1.011 191 S CB -1.019 62.207 63.200 0.043 0.000 0.852 191 S HN 0.348 nan 8.310 nan 0.000 0.457 192 D N 1.192 121.639 120.400 0.078 0.000 2.144 192 D HA -0.000 4.641 4.640 0.002 0.000 0.199 192 D C 1.828 178.104 176.300 -0.041 0.000 0.984 192 D CA 0.730 54.786 54.000 0.093 0.000 0.834 192 D CB -0.444 40.502 40.800 0.244 0.000 0.955 192 D HN 0.355 nan 8.370 nan 0.000 0.465 193 L N 0.244 121.381 121.223 -0.145 0.000 2.027 193 L HA -0.087 4.255 4.340 0.002 0.000 0.206 193 L C 2.403 179.158 176.870 -0.190 0.000 1.074 193 L CA 1.424 55.999 54.840 -0.443 0.000 0.745 193 L CB -0.970 40.843 42.059 -0.410 0.000 0.898 193 L HN 0.130 nan 8.230 nan 0.000 0.433 194 C N -0.437 118.817 119.300 -0.076 0.000 2.398 194 C HA -0.194 4.267 4.460 0.002 0.000 0.276 194 C C 3.002 177.969 174.990 -0.037 0.000 1.222 194 C CA 1.047 60.046 59.018 -0.031 0.000 1.746 194 C CB -1.368 26.368 27.740 -0.007 0.000 2.039 194 C HN 0.700 nan 8.230 nan 0.000 0.470 195 A N -0.231 122.563 122.820 -0.043 0.000 1.877 195 A HA -0.103 4.219 4.320 0.002 0.000 0.216 195 A C 2.055 179.592 177.584 -0.080 0.000 1.186 195 A CA 1.822 53.832 52.037 -0.046 0.000 0.620 195 A CB -0.853 18.134 19.000 -0.023 0.000 0.822 195 A HN 0.600 nan 8.150 nan 0.000 0.443 196 L N -0.088 121.069 121.223 -0.110 0.000 2.012 196 L HA -0.135 4.206 4.340 0.002 0.000 0.210 196 L C 2.305 179.132 176.870 -0.070 0.000 1.073 196 L CA 1.792 56.543 54.840 -0.148 0.000 0.748 196 L CB -0.657 41.225 42.059 -0.294 0.000 0.891 196 L HN 0.414 nan 8.230 nan 0.000 0.431 197 L N -0.798 120.438 121.223 0.023 0.000 2.083 197 L HA -0.169 4.172 4.340 0.002 0.000 0.209 197 L C 2.567 179.469 176.870 0.052 0.000 1.083 197 L CA 1.178 56.125 54.840 0.179 0.000 0.752 197 L CB -0.806 41.346 42.059 0.156 0.000 0.899 197 L HN 0.394 nan 8.230 nan 0.000 0.433 198 A N -0.106 122.699 122.820 -0.025 0.000 2.014 198 A HA 0.169 4.490 4.320 0.002 0.000 0.218 198 A C 1.582 179.091 177.584 -0.124 0.000 1.163 198 A CA 0.816 52.821 52.037 -0.053 0.000 0.652 198 A CB -0.443 18.535 19.000 -0.038 0.000 0.808 198 A HN 0.335 nan 8.150 nan 0.000 0.449 199 A N 0.000 122.704 122.820 -0.193 0.000 2.254 199 A HA 0.000 4.321 4.320 0.002 0.000 0.244 199 A CA 0.000 51.877 52.037 -0.267 0.000 0.836 199 A CB 0.000 18.842 19.000 -0.264 0.000 0.831 199 A HN 0.000 nan 8.150 nan 0.000 0.486