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 3f2i_1_C DATA FIRST_RESID 2 DATA SEQUENCE ELYLIRHGIA EAQXXXXKDE ERELTQEGKQ KTEKVAYRLV KLGRQFDLIV DATA SEQUENCE TSPLIRARQT AEILLASGLS CQLEESNHLA PNGNIFNWLD YWLKPKNFPE DATA SEQUENCE NAQIAIVGHE PCLSNWTEIL LWGEAKDSLV LKKAGXIGLK LPEIGSPVGR DATA SEQUENCE SQXFWLTPPR YLLL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.630 176.600 0.051 0.000 1.382 2 E CA 0.000 56.460 56.400 0.100 0.000 0.976 2 E CB 0.000 29.801 29.700 0.168 0.000 0.812 3 L N 2.722 123.898 121.223 -0.077 0.000 2.333 3 L HA 0.497 4.837 4.340 -0.000 0.000 0.280 3 L C -1.750 174.944 176.870 -0.293 0.000 1.004 3 L CA -0.420 54.388 54.840 -0.053 0.000 0.820 3 L CB 0.868 42.956 42.059 0.049 0.000 1.247 3 L HN 0.470 nan 8.230 nan 0.000 0.416 4 Y N 5.336 125.617 120.300 -0.032 0.000 2.345 4 Y HA 0.543 5.093 4.550 -0.000 0.000 0.331 4 Y C -0.735 175.039 175.900 -0.210 0.000 0.959 4 Y CA -0.705 57.333 58.100 -0.103 0.000 1.204 4 Y CB 1.294 39.702 38.460 -0.086 0.000 1.135 4 Y HN 0.309 nan 8.280 nan 0.000 0.477 5 L N 5.672 126.827 121.223 -0.114 0.000 2.257 5 L HA 0.481 4.821 4.340 -0.000 0.000 0.290 5 L C -0.458 176.287 176.870 -0.207 0.000 1.044 5 L CA -0.047 54.676 54.840 -0.194 0.000 0.810 5 L CB 0.502 42.428 42.059 -0.222 0.000 1.193 5 L HN 0.486 nan 8.230 nan 0.000 0.425 6 I N 3.234 123.668 120.570 -0.227 0.000 2.418 6 I HA 0.440 4.610 4.170 -0.000 0.000 0.287 6 I C 0.127 176.087 176.117 -0.261 0.000 1.008 6 I CA -0.746 60.421 61.300 -0.221 0.000 1.104 6 I CB 1.713 39.606 38.000 -0.178 0.000 1.264 6 I HN 0.579 nan 8.210 nan 0.000 0.438 7 R N 4.786 125.115 120.500 -0.284 0.000 2.441 7 R HA 0.227 4.567 4.340 -0.000 0.000 0.284 7 R C -0.136 175.944 176.300 -0.366 0.000 1.070 7 R CA -0.552 55.325 56.100 -0.372 0.000 1.047 7 R CB 0.624 30.687 30.300 -0.395 0.000 1.016 7 R HN 0.675 nan 8.270 nan 0.000 0.477 8 H N 1.211 120.126 119.070 -0.258 0.000 2.998 8 H HA 0.173 4.729 4.556 0.000 0.000 0.353 8 H C 0.476 175.719 175.328 -0.141 0.000 1.099 8 H CA 0.080 56.002 56.048 -0.210 0.000 1.393 8 H CB 0.261 29.871 29.762 -0.252 0.000 1.343 8 H HN 0.721 nan 8.280 nan 0.000 0.609 9 G N 1.015 109.864 108.800 0.081 0.000 2.651 9 G HA2 0.297 4.257 3.960 -0.000 0.000 0.260 9 G HA3 0.297 4.257 3.960 -0.000 0.000 0.260 9 G C -0.079 174.911 174.900 0.150 0.000 1.216 9 G CA -0.830 44.298 45.100 0.046 0.000 0.913 9 G HN 0.797 nan 8.290 nan 0.000 0.535 10 I N 1.005 121.608 120.570 0.054 0.000 2.741 10 I HA 0.242 4.412 4.170 -0.000 0.000 0.288 10 I C 0.981 177.127 176.117 0.048 0.000 1.192 10 I CA 0.173 61.506 61.300 0.054 0.000 1.426 10 I CB 0.216 38.221 38.000 0.009 0.000 1.367 10 I HN 0.468 nan 8.210 nan 0.000 0.563 11 A N 6.360 129.208 122.820 0.047 0.000 2.344 11 A HA 0.578 4.898 4.320 -0.000 0.000 0.307 11 A C -0.139 177.439 177.584 -0.010 0.000 1.151 11 A CA -0.789 51.243 52.037 -0.008 0.000 0.842 11 A CB 0.743 19.700 19.000 -0.072 0.000 1.350 11 A HN 0.613 nan 8.150 nan 0.000 0.459 12 E N 0.193 120.380 120.200 -0.023 0.000 2.459 12 E HA 0.287 4.637 4.350 -0.000 0.000 0.264 12 E C 0.602 177.192 176.600 -0.017 0.000 1.055 12 E CA 0.556 56.945 56.400 -0.019 0.000 0.957 12 E CB 0.416 30.102 29.700 -0.023 0.000 0.952 12 E HN 0.729 nan 8.360 nan 0.000 0.448 13 A N 2.961 125.773 122.820 -0.013 0.000 2.296 13 A HA 0.130 4.450 4.320 -0.000 0.000 0.264 13 A C 0.605 178.180 177.584 -0.015 0.000 1.097 13 A CA -0.449 51.581 52.037 -0.011 0.000 0.811 13 A CB 0.370 19.364 19.000 -0.010 0.000 1.072 13 A HN 0.465 nan 8.150 nan 0.000 0.495 20 D N 2.527 122.903 120.400 -0.040 0.000 2.309 20 D HA -0.182 4.458 4.640 -0.000 0.000 0.212 20 D C 0.372 176.635 176.300 -0.060 0.000 0.968 20 D CA 1.396 55.368 54.000 -0.047 0.000 0.882 20 D CB 0.375 41.147 40.800 -0.047 0.000 0.918 20 D HN 0.683 nan 8.370 nan 0.000 0.503 21 E N 0.385 120.549 120.200 -0.060 0.000 2.418 21 E HA -0.039 4.311 4.350 -0.000 0.000 0.197 21 E C 1.595 178.162 176.600 -0.054 0.000 1.026 21 E CA 0.462 56.822 56.400 -0.066 0.000 0.862 21 E CB -0.078 29.585 29.700 -0.062 0.000 0.799 21 E HN 0.503 nan 8.360 nan 0.000 0.518 22 E N 0.675 120.847 120.200 -0.047 0.000 2.474 22 E HA 0.040 4.389 4.350 -0.000 0.000 0.195 22 E C -0.128 176.445 176.600 -0.046 0.000 1.039 22 E CA -0.216 56.159 56.400 -0.041 0.000 0.881 22 E CB 0.376 30.057 29.700 -0.031 0.000 0.970 22 E HN 0.081 nan 8.360 nan 0.000 0.486 23 R N 1.726 122.193 120.500 -0.056 0.000 2.538 23 R HA 0.053 4.393 4.340 -0.000 0.000 0.282 23 R C -0.072 176.186 176.300 -0.070 0.000 1.009 23 R CA 0.667 56.731 56.100 -0.059 0.000 1.063 23 R CB 0.433 30.693 30.300 -0.066 0.000 0.945 23 R HN 0.198 nan 8.270 nan 0.000 0.414 24 E N 2.209 122.376 120.200 -0.054 0.000 2.232 24 E HA 0.294 4.644 4.350 -0.000 0.000 0.264 24 E C -0.134 176.438 176.600 -0.046 0.000 0.973 24 E CA -0.925 55.444 56.400 -0.052 0.000 0.849 24 E CB 1.373 31.052 29.700 -0.035 0.000 1.198 24 E HN 0.279 nan 8.360 nan 0.000 0.407 25 L N 1.706 122.905 121.223 -0.040 0.000 2.456 25 L HA 0.093 4.433 4.340 -0.000 0.000 0.272 25 L C 0.983 177.843 176.870 -0.016 0.000 1.189 25 L CA -0.147 54.680 54.840 -0.023 0.000 0.846 25 L CB 0.020 42.070 42.059 -0.015 0.000 1.111 25 L HN 0.678 nan 8.230 nan 0.000 0.475 26 T N -1.174 113.373 114.554 -0.011 0.000 2.816 26 T HA 0.098 4.448 4.350 -0.000 0.000 0.282 26 T C 0.896 175.590 174.700 -0.009 0.000 0.993 26 T CA -0.806 61.288 62.100 -0.011 0.000 0.994 26 T CB 1.270 70.132 68.868 -0.009 0.000 1.025 26 T HN 0.485 nan 8.240 nan 0.000 0.529 27 Q N 0.706 120.500 119.800 -0.010 0.000 2.096 27 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 27 Q C 2.309 178.303 176.000 -0.010 0.000 0.982 27 Q CA 2.433 58.231 55.803 -0.010 0.000 0.850 27 Q CB -0.432 28.300 28.738 -0.010 0.000 0.901 27 Q HN 1.022 nan 8.270 nan 0.000 0.422 28 E N -0.680 119.513 120.200 -0.011 0.000 2.106 28 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 28 E C 2.040 178.633 176.600 -0.012 0.000 0.984 28 E CA 1.212 57.604 56.400 -0.013 0.000 0.806 28 E CB -0.641 29.050 29.700 -0.014 0.000 0.750 28 E HN 0.290 nan 8.360 nan 0.000 0.458 29 G N 1.504 110.298 108.800 -0.009 0.000 2.422 29 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 29 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 29 G C 1.507 176.405 174.900 -0.004 0.000 1.146 29 G CA 0.939 46.036 45.100 -0.005 0.000 0.769 29 G HN 0.179 nan 8.290 nan 0.000 0.547 30 K N -0.133 120.264 120.400 -0.005 0.000 2.031 30 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 30 K C 2.516 179.115 176.600 -0.003 0.000 1.049 30 K CA 1.087 57.372 56.287 -0.003 0.000 0.939 30 K CB -0.255 32.242 32.500 -0.004 0.000 0.717 30 K HN 0.342 nan 8.250 nan 0.000 0.438 31 Q N 1.787 121.582 119.800 -0.007 0.000 2.061 31 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 31 Q C 1.798 177.792 176.000 -0.009 0.000 0.984 31 Q CA 1.722 57.519 55.803 -0.010 0.000 0.846 31 Q CB 0.112 28.841 28.738 -0.016 0.000 0.902 31 Q HN 0.196 nan 8.270 nan 0.000 0.421 32 K N -0.620 119.774 120.400 -0.011 0.000 2.097 32 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 32 K C 2.119 178.716 176.600 -0.005 0.000 1.049 32 K CA 1.740 58.019 56.287 -0.012 0.000 0.933 32 K CB -0.100 32.387 32.500 -0.021 0.000 0.717 32 K HN 0.232 nan 8.250 nan 0.000 0.442 33 T N 1.361 115.913 114.554 -0.003 0.000 2.821 33 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 33 T C 1.543 176.257 174.700 0.023 0.000 1.046 33 T CA 1.285 63.386 62.100 0.002 0.000 1.139 33 T CB -0.124 68.745 68.868 0.000 0.000 0.871 33 T HN 0.329 nan 8.240 nan 0.000 0.454 34 E N 0.754 120.968 120.200 0.024 0.000 2.110 34 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 34 E C 2.307 178.950 176.600 0.070 0.000 0.988 34 E CA 0.928 57.354 56.400 0.043 0.000 0.804 34 E CB -0.058 29.657 29.700 0.025 0.000 0.745 34 E HN 0.210 nan 8.360 nan 0.000 0.458 35 K N 0.480 120.907 120.400 0.043 0.000 2.026 35 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 35 K C 2.038 178.705 176.600 0.112 0.000 1.048 35 K CA 0.664 56.987 56.287 0.060 0.000 0.929 35 K CB -0.592 31.919 32.500 0.018 0.000 0.713 35 K HN -0.041 nan 8.250 nan 0.000 0.439 36 V N 0.893 120.850 119.914 0.071 0.000 2.332 36 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 36 V C 2.198 178.347 176.094 0.091 0.000 1.055 36 V CA 2.076 64.417 62.300 0.069 0.000 1.038 36 V CB -0.811 31.026 31.823 0.022 0.000 0.651 36 V HN 0.381 nan 8.190 nan 0.000 0.450 37 A N -0.972 121.902 122.820 0.090 0.000 1.877 37 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 37 A C 2.170 179.808 177.584 0.091 0.000 1.186 37 A CA 2.196 54.285 52.037 0.087 0.000 0.620 37 A CB -0.826 18.223 19.000 0.082 0.000 0.822 37 A HN 0.651 nan 8.150 nan 0.000 0.443 38 Y N 0.302 120.609 120.300 0.012 0.000 2.181 38 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 38 Y C 2.496 178.403 175.900 0.012 0.000 1.146 38 Y CA 2.289 60.394 58.100 0.007 0.000 1.164 38 Y CB -0.250 38.215 38.460 0.008 0.000 0.982 38 Y HN 0.281 nan 8.280 nan 0.000 0.515 39 R N 0.525 121.148 120.500 0.206 0.000 2.081 39 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 39 R C 2.156 178.474 176.300 0.031 0.000 1.131 39 R CA 1.975 58.156 56.100 0.135 0.000 0.960 39 R CB -0.860 29.540 30.300 0.166 0.000 0.856 39 R HN 0.514 nan 8.270 nan 0.000 0.436 40 L N -0.566 120.679 121.223 0.036 0.000 2.083 40 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 40 L C 2.235 179.037 176.870 -0.113 0.000 1.083 40 L CA 1.010 55.850 54.840 0.001 0.000 0.752 40 L CB -0.429 41.637 42.059 0.011 0.000 0.899 40 L HN 0.062 nan 8.230 nan 0.000 0.433 41 V N -0.303 119.512 119.914 -0.164 0.000 2.358 41 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 41 V C 2.485 178.434 176.094 -0.241 0.000 1.047 41 V CA 1.643 63.807 62.300 -0.227 0.000 1.035 41 V CB -0.434 31.224 31.823 -0.275 0.000 0.658 41 V HN 0.314 nan 8.190 nan 0.000 0.452 42 K N 0.097 120.325 120.400 -0.286 0.000 2.280 42 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 42 K C 1.498 178.025 176.600 -0.120 0.000 1.047 42 K CA 1.138 57.293 56.287 -0.220 0.000 0.942 42 K CB -0.335 32.050 32.500 -0.192 0.000 0.739 42 K HN 0.428 nan 8.250 nan 0.000 0.457 43 L N -0.663 120.501 121.223 -0.098 0.000 2.645 43 L HA 0.192 4.532 4.340 -0.000 0.000 0.234 43 L C 0.847 177.654 176.870 -0.106 0.000 1.165 43 L CA 0.261 55.054 54.840 -0.078 0.000 0.944 43 L CB -0.235 41.802 42.059 -0.036 0.000 1.149 43 L HN 0.404 nan 8.230 nan 0.000 0.446 44 G N 0.370 109.094 108.800 -0.126 0.000 2.203 44 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 44 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 44 G C 0.322 175.120 174.900 -0.169 0.000 1.012 44 G CA -0.053 44.968 45.100 -0.132 0.000 0.749 44 G HN 0.245 nan 8.290 nan 0.000 0.512 45 R N 0.041 120.411 120.500 -0.217 0.000 2.438 45 R HA 0.514 4.854 4.340 -0.000 0.000 0.287 45 R C 0.248 176.244 176.300 -0.506 0.000 1.077 45 R CA 0.139 56.025 56.100 -0.356 0.000 1.034 45 R CB 0.917 30.985 30.300 -0.388 0.000 0.993 45 R HN 0.400 nan 8.270 nan 0.000 0.459 46 Q N 2.125 121.568 119.800 -0.595 0.000 2.379 46 Q HA 0.474 4.814 4.340 -0.000 0.000 0.278 46 Q C -1.215 174.441 176.000 -0.575 0.000 1.068 46 Q CA -0.626 54.856 55.803 -0.535 0.000 0.816 46 Q CB 2.338 30.940 28.738 -0.227 0.000 1.387 46 Q HN 0.297 nan 8.270 nan 0.000 0.413 47 F N 0.713 120.648 119.950 -0.024 0.000 2.529 47 F HA 0.328 4.855 4.527 -0.000 0.000 0.320 47 F C 1.220 177.028 175.800 0.012 0.000 1.118 47 F CA -0.999 57.001 58.000 0.000 0.000 0.915 47 F CB 1.305 40.308 39.000 0.006 0.000 1.161 47 F HN 0.413 nan 8.300 nan 0.000 0.445 48 D N 1.331 121.850 120.400 0.198 0.000 2.264 48 D HA -0.012 4.628 4.640 -0.000 0.000 0.208 48 D C 0.114 176.496 176.300 0.138 0.000 0.966 48 D CA 1.430 55.498 54.000 0.114 0.000 0.864 48 D CB 0.547 41.369 40.800 0.036 0.000 0.933 48 D HN 0.273 nan 8.370 nan 0.000 0.499 49 L N -0.241 121.075 121.223 0.156 0.000 2.672 49 L HA 0.349 4.689 4.340 -0.000 0.000 0.256 49 L C -2.059 174.898 176.870 0.145 0.000 0.946 49 L CA -0.518 54.429 54.840 0.178 0.000 0.889 49 L CB 1.991 44.194 42.059 0.240 0.000 1.441 49 L HN -0.255 nan 8.230 nan 0.000 0.418 50 I N 4.506 125.157 120.570 0.135 0.000 2.382 50 I HA 0.543 4.713 4.170 -0.000 0.000 0.286 50 I C -0.772 175.393 176.117 0.079 0.000 1.002 50 I CA -0.932 60.396 61.300 0.047 0.000 1.135 50 I CB 1.802 39.831 38.000 0.048 0.000 1.288 50 I HN 0.300 nan 8.210 nan 0.000 0.448 51 V N 4.374 124.314 119.914 0.044 0.000 2.483 51 V HA 0.591 4.711 4.120 -0.000 0.000 0.295 51 V C 0.095 176.142 176.094 -0.078 0.000 1.035 51 V CA -0.409 61.909 62.300 0.029 0.000 0.896 51 V CB 1.618 33.423 31.823 -0.030 0.000 0.986 51 V HN 0.783 nan 8.190 nan 0.000 0.447 52 T N 2.041 116.555 114.554 -0.066 0.000 2.896 52 T HA 0.472 4.822 4.350 -0.000 0.000 0.297 52 T C -0.220 174.425 174.700 -0.092 0.000 1.108 52 T CA -0.258 61.780 62.100 -0.103 0.000 1.004 52 T CB 1.908 70.734 68.868 -0.070 0.000 1.159 52 T HN 0.934 nan 8.240 nan 0.000 0.499 53 S N 2.891 118.526 115.700 -0.108 0.000 2.572 53 S HA 0.302 4.772 4.470 -0.000 0.000 0.279 53 S C -1.222 173.377 174.600 -0.002 0.000 1.341 53 S CA -1.044 57.139 58.200 -0.029 0.000 1.043 53 S CB 0.739 64.002 63.200 0.105 0.000 0.887 53 S HN 0.656 nan 8.310 nan 0.000 0.516 54 P HA 0.030 nan 4.420 nan 0.000 0.229 54 P C 0.077 177.381 177.300 0.006 0.000 1.160 54 P CA 0.207 63.310 63.100 0.005 0.000 0.777 54 P CB -0.081 31.619 31.700 0.000 0.000 0.814 55 L N 0.867 122.111 121.223 0.034 0.000 2.499 55 L HA -0.039 4.301 4.340 -0.000 0.000 0.273 55 L C 2.231 179.094 176.870 -0.011 0.000 1.195 55 L CA 0.309 55.163 54.840 0.022 0.000 0.882 55 L CB -0.501 41.610 42.059 0.087 0.000 1.133 55 L HN -0.164 nan 8.230 nan 0.000 0.483 56 I N 2.030 122.579 120.570 -0.034 0.000 2.143 56 I HA -0.358 3.812 4.170 -0.000 0.000 0.245 56 I C 2.360 178.430 176.117 -0.078 0.000 1.068 56 I CA 1.619 62.890 61.300 -0.048 0.000 1.326 56 I CB -1.067 36.904 38.000 -0.048 0.000 1.028 56 I HN 0.738 nan 8.210 nan 0.000 0.412 57 R N 0.692 121.112 120.500 -0.133 0.000 2.096 57 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 57 R C 2.395 178.590 176.300 -0.176 0.000 1.139 57 R CA 1.887 57.845 56.100 -0.236 0.000 0.952 57 R CB -0.517 29.428 30.300 -0.592 0.000 0.854 57 R HN 0.475 nan 8.270 nan 0.000 0.436 58 A N 0.962 123.679 122.820 -0.170 0.000 1.854 58 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 58 A C 2.177 179.710 177.584 -0.085 0.000 1.192 58 A CA 0.848 52.797 52.037 -0.146 0.000 0.611 58 A CB -0.437 18.428 19.000 -0.224 0.000 0.832 58 A HN 0.133 nan 8.150 nan 0.000 0.442 59 R N -0.264 120.200 120.500 -0.060 0.000 2.103 59 R HA -0.191 4.149 4.340 -0.000 0.000 0.242 59 R C 2.351 178.635 176.300 -0.026 0.000 1.142 59 R CA 2.074 58.153 56.100 -0.035 0.000 0.960 59 R CB -0.394 29.893 30.300 -0.021 0.000 0.858 59 R HN 0.730 nan 8.270 nan 0.000 0.439 60 Q N -1.169 118.612 119.800 -0.031 0.000 2.124 60 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 60 Q C 1.958 177.949 176.000 -0.015 0.000 0.977 60 Q CA 1.888 57.679 55.803 -0.020 0.000 0.850 60 Q CB -0.009 28.714 28.738 -0.025 0.000 0.901 60 Q HN 0.347 nan 8.270 nan 0.000 0.429 61 T N 0.827 115.368 114.554 -0.022 0.000 2.737 61 T HA -0.131 4.219 4.350 -0.000 0.000 0.265 61 T C 1.929 176.620 174.700 -0.015 0.000 1.038 61 T CA 1.224 63.314 62.100 -0.017 0.000 1.144 61 T CB -0.273 68.582 68.868 -0.022 0.000 0.866 61 T HN 0.391 nan 8.240 nan 0.000 0.434 62 A N 1.667 124.472 122.820 -0.025 0.000 1.902 62 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 62 A C 2.163 179.755 177.584 0.014 0.000 1.181 62 A CA 1.704 53.733 52.037 -0.013 0.000 0.623 62 A CB -0.577 18.409 19.000 -0.024 0.000 0.818 62 A HN 0.596 nan 8.150 nan 0.000 0.443 63 E N -0.309 119.897 120.200 0.011 0.000 2.110 63 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 63 E C 1.823 178.439 176.600 0.026 0.000 0.988 63 E CA 1.203 57.615 56.400 0.021 0.000 0.804 63 E CB -0.304 29.405 29.700 0.014 0.000 0.745 63 E HN 0.720 nan 8.360 nan 0.000 0.458 64 I N 0.898 121.481 120.570 0.022 0.000 2.252 64 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 64 I C 2.279 178.421 176.117 0.042 0.000 1.102 64 I CA 0.911 62.228 61.300 0.028 0.000 1.385 64 I CB -0.182 37.832 38.000 0.022 0.000 1.064 64 I HN 0.114 nan 8.210 nan 0.000 0.414 65 L N -0.075 121.177 121.223 0.048 0.000 2.017 65 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 65 L C 2.599 179.518 176.870 0.083 0.000 1.073 65 L CA 1.066 55.953 54.840 0.077 0.000 0.745 65 L CB -0.572 41.544 42.059 0.095 0.000 0.894 65 L HN 0.274 nan 8.230 nan 0.000 0.432 66 L N 0.327 121.594 121.223 0.072 0.000 2.017 66 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 66 L C 2.655 179.556 176.870 0.052 0.000 1.073 66 L CA 2.040 56.922 54.840 0.070 0.000 0.745 66 L CB -0.654 41.442 42.059 0.061 0.000 0.894 66 L HN 0.150 nan 8.230 nan 0.000 0.432 67 A N -0.882 121.964 122.820 0.044 0.000 1.978 67 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 67 A C 2.404 180.011 177.584 0.038 0.000 1.170 67 A CA 1.872 53.931 52.037 0.037 0.000 0.636 67 A CB -1.133 17.887 19.000 0.034 0.000 0.810 67 A HN 0.692 nan 8.150 nan 0.000 0.448 68 S N -1.743 113.982 115.700 0.042 0.000 2.555 68 S HA 0.303 4.773 4.470 -0.000 0.000 0.230 68 S C 1.467 176.075 174.600 0.012 0.000 0.978 68 S CA 1.178 59.401 58.200 0.039 0.000 0.934 68 S CB -0.518 62.709 63.200 0.046 0.000 0.766 68 S HN 1.983 nan 8.310 nan 0.000 0.533 69 G N 0.359 109.168 108.800 0.015 0.000 2.141 69 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.242 69 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.242 69 G C 0.394 175.279 174.900 -0.024 0.000 0.982 69 G CA 0.261 45.360 45.100 -0.001 0.000 0.662 69 G HN 0.473 nan 8.290 nan 0.000 0.527 70 L N 0.565 121.778 121.223 -0.017 0.000 2.191 70 L HA 0.425 4.765 4.340 -0.000 0.000 0.212 70 L C 1.476 178.329 176.870 -0.028 0.000 1.103 70 L CA 2.332 57.127 54.840 -0.075 0.000 0.769 70 L CB -0.072 41.986 42.059 -0.001 0.000 0.908 70 L HN 0.573 nan 8.230 nan 0.000 0.438 71 S N -4.017 111.723 115.700 0.067 0.000 2.625 71 S HA 0.268 4.738 4.470 -0.000 0.000 0.271 71 S C 0.330 174.979 174.600 0.081 0.000 1.161 71 S CA -0.490 57.774 58.200 0.107 0.000 0.820 71 S CB 1.006 64.334 63.200 0.213 0.000 1.137 71 S HN 0.027 nan 8.310 nan 0.000 0.470 72 C N 1.088 120.438 119.300 0.084 0.000 2.865 72 C HA 0.438 4.898 4.460 -0.000 0.000 0.280 72 C C 0.460 175.500 174.990 0.084 0.000 1.255 72 C CA -0.185 58.875 59.018 0.070 0.000 1.705 72 C CB -0.949 26.828 27.740 0.061 0.000 2.080 72 C HN 0.686 nan 8.230 nan 0.000 0.591 73 Q N 0.337 120.201 119.800 0.107 0.000 2.375 73 Q HA 0.675 5.015 4.340 -0.000 0.000 0.271 73 Q C -1.460 174.617 176.000 0.128 0.000 1.074 73 Q CA -0.429 55.444 55.803 0.118 0.000 0.808 73 Q CB 2.673 31.494 28.738 0.139 0.000 1.327 73 Q HN 0.113 nan 8.270 nan 0.000 0.441 74 L N 1.517 122.810 121.223 0.116 0.000 2.409 74 L HA 0.530 4.870 4.340 -0.000 0.000 0.272 74 L C -1.367 175.577 176.870 0.123 0.000 0.980 74 L CA -0.068 54.838 54.840 0.109 0.000 0.826 74 L CB 1.968 44.074 42.059 0.078 0.000 1.268 74 L HN 0.766 nan 8.230 nan 0.000 0.407 75 E N 3.341 123.628 120.200 0.145 0.000 2.340 75 E HA 0.486 4.836 4.350 -0.000 0.000 0.273 75 E C -1.595 175.081 176.600 0.127 0.000 0.891 75 E CA -0.623 55.879 56.400 0.170 0.000 0.757 75 E CB 1.918 31.788 29.700 0.282 0.000 1.231 75 E HN 0.747 nan 8.360 nan 0.000 0.439 76 E N 1.598 121.862 120.200 0.106 0.000 2.212 76 E HA 0.567 4.917 4.350 -0.000 0.000 0.270 76 E C -1.140 175.501 176.600 0.067 0.000 0.956 76 E CA -0.959 55.475 56.400 0.056 0.000 0.825 76 E CB 2.002 31.723 29.700 0.035 0.000 1.167 76 E HN 0.219 nan 8.360 nan 0.000 0.400 77 S N 1.124 116.828 115.700 0.006 0.000 2.668 77 S HA 0.208 4.678 4.470 -0.000 0.000 0.277 77 S C -0.175 174.410 174.600 -0.025 0.000 1.170 77 S CA -0.688 57.509 58.200 -0.005 0.000 0.994 77 S CB 0.685 63.836 63.200 -0.082 0.000 1.051 77 S HN 0.707 nan 8.310 nan 0.000 0.484 78 N N 2.436 121.111 118.700 -0.042 0.000 2.430 78 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 78 N C 1.040 176.570 175.510 0.034 0.000 1.032 78 N CA 0.950 53.983 53.050 -0.028 0.000 0.893 78 N CB -0.194 38.265 38.487 -0.046 0.000 0.957 78 N HN 0.706 nan 8.380 nan 0.000 0.442 79 H N -0.253 118.872 119.070 0.093 0.000 2.456 79 H HA -0.044 4.512 4.556 0.000 0.000 0.296 79 H C 1.094 176.436 175.328 0.024 0.000 1.079 79 H CA 0.493 56.639 56.048 0.164 0.000 1.322 79 H CB 0.303 30.271 29.762 0.344 0.000 1.388 79 H HN 0.096 nan 8.280 nan 0.000 0.538 80 L N 0.264 121.476 121.223 -0.018 0.000 2.591 80 L HA 0.200 4.540 4.340 -0.000 0.000 0.228 80 L C 1.167 177.965 176.870 -0.119 0.000 1.133 80 L CA 0.121 54.818 54.840 -0.239 0.000 0.880 80 L CB -0.594 41.294 42.059 -0.285 0.000 1.033 80 L HN 0.142 nan 8.230 nan 0.000 0.450 81 A N -0.106 122.686 122.820 -0.046 0.000 2.346 81 A HA 0.370 4.690 4.320 -0.000 0.000 0.252 81 A C -1.195 176.308 177.584 -0.135 0.000 1.089 81 A CA -0.732 51.261 52.037 -0.073 0.000 0.797 81 A CB -0.283 18.687 19.000 -0.051 0.000 1.047 81 A HN 0.107 nan 8.150 nan 0.000 0.494 82 P HA -0.153 nan 4.420 nan 0.000 0.219 82 P C 0.695 177.939 177.300 -0.093 0.000 1.146 82 P CA 1.834 64.798 63.100 -0.226 0.000 0.808 82 P CB -0.121 31.401 31.700 -0.297 0.000 0.779 83 N N -1.882 116.788 118.700 -0.050 0.000 2.270 83 N HA 0.089 4.829 4.740 -0.000 0.000 0.198 83 N C 0.960 176.521 175.510 0.085 0.000 1.117 83 N CA -0.317 52.742 53.050 0.015 0.000 0.845 83 N CB 0.017 38.511 38.487 0.010 0.000 0.980 83 N HN -0.065 nan 8.380 nan 0.000 0.486 84 G N 0.890 109.756 108.800 0.111 0.000 2.616 84 G HA2 0.228 4.188 3.960 -0.000 0.000 0.268 84 G HA3 0.228 4.188 3.960 -0.000 0.000 0.268 84 G C -0.706 174.386 174.900 0.319 0.000 1.213 84 G CA -0.742 44.504 45.100 0.242 0.000 0.926 84 G HN 0.601 nan 8.290 nan 0.000 0.523 85 N N -1.368 117.546 118.700 0.356 0.000 2.235 85 N HA 0.298 5.038 4.740 -0.000 0.000 0.293 85 N C 0.840 176.319 175.510 -0.051 0.000 1.083 85 N CA -0.927 52.259 53.050 0.227 0.000 0.801 85 N CB 2.323 40.919 38.487 0.181 0.000 1.559 85 N HN 0.354 nan 8.380 nan 0.000 0.472 86 I N 0.861 121.023 120.570 -0.679 0.000 2.226 86 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 86 I C 0.735 176.406 176.117 -0.743 0.000 1.100 86 I CA 1.369 61.787 61.300 -1.471 0.000 1.374 86 I CB -0.066 36.708 38.000 -2.043 0.000 1.057 86 I HN 0.577 nan 8.210 nan 0.000 0.413 87 F N 1.302 121.080 119.950 -0.286 0.000 2.134 87 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 87 F C 2.373 178.042 175.800 -0.219 0.000 1.097 87 F CA 1.322 59.199 58.000 -0.205 0.000 1.264 87 F CB -1.217 37.707 39.000 -0.127 0.000 1.001 87 F HN 0.175 nan 8.300 nan 0.000 0.479 88 N N -1.172 117.547 118.700 0.033 0.000 2.270 88 N HA -0.188 4.552 4.740 -0.000 0.000 0.181 88 N C 1.704 177.083 175.510 -0.217 0.000 1.016 88 N CA 0.940 54.008 53.050 0.030 0.000 0.870 88 N CB -0.761 37.922 38.487 0.327 0.000 0.979 88 N HN 0.433 nan 8.380 nan 0.000 0.431 89 W N 2.011 122.971 121.300 -0.566 0.000 2.381 89 W HA 0.035 4.695 4.660 -0.000 0.000 0.301 89 W C 1.834 178.245 176.519 -0.180 0.000 1.205 89 W CA 0.829 57.821 57.345 -0.589 0.000 1.285 89 W CB -0.425 28.774 29.460 -0.436 0.000 1.133 89 W HN -0.062 nan 8.180 nan 0.000 0.521 90 L N 0.165 121.214 121.223 -0.290 0.000 2.027 90 L HA -0.196 4.144 4.340 -0.000 0.000 0.206 90 L C 2.215 178.865 176.870 -0.367 0.000 1.074 90 L CA 1.670 56.286 54.840 -0.374 0.000 0.745 90 L CB -0.836 41.105 42.059 -0.197 0.000 0.898 90 L HN -0.123 nan 8.230 nan 0.000 0.433 91 D N -1.005 119.130 120.400 -0.441 0.000 2.194 91 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 91 D C 1.416 177.341 176.300 -0.625 0.000 0.964 91 D CA 1.427 55.051 54.000 -0.627 0.000 0.846 91 D CB 0.129 40.353 40.800 -0.960 0.000 0.962 91 D HN 0.444 nan 8.370 nan 0.000 0.490 92 Y N -2.665 117.624 120.300 -0.019 0.000 2.557 92 Y HA 0.193 4.743 4.550 0.000 0.000 0.247 92 Y C 1.438 177.413 175.900 0.125 0.000 1.164 92 Y CA -0.901 57.235 58.100 0.060 0.000 1.218 92 Y CB 0.487 39.044 38.460 0.161 0.000 1.210 92 Y HN -0.046 nan 8.280 nan 0.000 0.529 93 W N -1.123 120.105 121.300 -0.120 0.000 4.705 93 W HA 0.119 4.779 4.660 -0.000 0.000 0.194 93 W C 1.423 177.736 176.519 -0.343 0.000 0.966 93 W CA -0.010 57.245 57.345 -0.149 0.000 2.145 93 W CB -0.484 28.907 29.460 -0.116 0.000 0.852 93 W HN -0.118 nan 8.180 nan 0.000 0.946 94 L N 2.420 123.427 121.223 -0.360 0.000 1.976 94 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 94 L C 2.542 179.171 176.870 -0.402 0.000 1.071 94 L CA 2.511 57.102 54.840 -0.415 0.000 0.746 94 L CB -1.151 40.586 42.059 -0.537 0.000 0.890 94 L HN -0.003 nan 8.230 nan 0.000 0.432 95 K N -0.461 119.750 120.400 -0.316 0.000 2.044 95 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 95 K C -0.205 176.230 176.600 -0.276 0.000 1.049 95 K CA 2.200 58.341 56.287 -0.243 0.000 0.927 95 K CB -1.422 30.965 32.500 -0.190 0.000 0.713 95 K HN 0.302 nan 8.250 nan 0.000 0.443 96 P HA -0.131 nan 4.420 nan 0.000 0.218 96 P C 0.933 177.973 177.300 -0.433 0.000 1.148 96 P CA 1.141 64.069 63.100 -0.288 0.000 0.822 96 P CB 0.050 31.613 31.700 -0.229 0.000 0.784 97 K N -1.047 118.941 120.400 -0.686 0.000 2.147 97 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 97 K C 0.636 176.742 176.600 -0.823 0.000 1.049 97 K CA 0.675 56.366 56.287 -0.992 0.000 0.936 97 K CB -1.279 30.165 32.500 -1.759 0.000 0.722 97 K HN 0.066 nan 8.250 nan 0.000 0.446 98 N N 0.204 118.571 118.700 -0.554 0.000 2.705 98 N HA -0.199 4.541 4.740 -0.000 0.000 0.255 98 N C -1.054 174.315 175.510 -0.234 0.000 1.008 98 N CA 0.157 53.025 53.050 -0.304 0.000 0.742 98 N CB -1.392 36.966 38.487 -0.215 0.000 0.906 98 N HN -0.045 nan 8.380 nan 0.000 0.541 99 F N 0.593 120.495 119.950 -0.080 0.000 2.496 99 F HA 0.300 4.826 4.527 -0.000 0.000 0.344 99 F C -0.641 175.153 175.800 -0.010 0.000 1.155 99 F CA -1.388 56.593 58.000 -0.032 0.000 1.302 99 F CB -0.246 38.754 39.000 -0.000 0.000 1.159 99 F HN 0.152 nan 8.300 nan 0.000 0.595 100 P HA 0.015 nan 4.420 nan 0.000 0.273 100 P C 0.438 177.808 177.300 0.117 0.000 1.250 100 P CA -0.252 62.923 63.100 0.126 0.000 0.793 100 P CB 0.840 32.603 31.700 0.106 0.000 1.011 101 E N 0.883 121.129 120.200 0.076 0.000 2.150 101 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 101 E C 1.247 177.884 176.600 0.061 0.000 0.985 101 E CA 1.033 57.471 56.400 0.064 0.000 0.814 101 E CB -0.281 29.444 29.700 0.042 0.000 0.752 101 E HN 0.484 nan 8.360 nan 0.000 0.466 102 N N 0.476 119.211 118.700 0.058 0.000 2.449 102 N HA 0.015 4.755 4.740 -0.000 0.000 0.191 102 N C 0.183 175.732 175.510 0.066 0.000 1.161 102 N CA 0.332 53.413 53.050 0.052 0.000 0.863 102 N CB -0.285 38.225 38.487 0.039 0.000 0.980 102 N HN -0.067 nan 8.380 nan 0.000 0.458 103 A N 0.545 123.408 122.820 0.072 0.000 2.483 103 A HA 0.183 4.503 4.320 -0.000 0.000 0.238 103 A C -0.046 177.578 177.584 0.066 0.000 1.070 103 A CA 0.063 52.125 52.037 0.041 0.000 0.770 103 A CB 0.173 19.168 19.000 -0.008 0.000 1.008 103 A HN 0.455 nan 8.150 nan 0.000 0.497 104 Q N 0.951 120.804 119.800 0.088 0.000 2.294 104 Q HA 0.460 4.800 4.340 -0.000 0.000 0.264 104 Q C -1.380 174.760 176.000 0.234 0.000 0.992 104 Q CA -0.455 55.508 55.803 0.268 0.000 0.747 104 Q CB 1.885 30.855 28.738 0.387 0.000 1.262 104 Q HN 0.610 nan 8.270 nan 0.000 0.452 105 I N 1.631 122.302 120.570 0.167 0.000 2.474 105 I HA 0.656 4.826 4.170 -0.000 0.000 0.294 105 I C -0.147 175.956 176.117 -0.024 0.000 1.005 105 I CA -0.778 60.544 61.300 0.038 0.000 1.113 105 I CB 1.564 39.551 38.000 -0.022 0.000 1.289 105 I HN 0.583 nan 8.210 nan 0.000 0.436 106 A N 6.825 129.465 122.820 -0.301 0.000 2.317 106 A HA 0.845 5.165 4.320 -0.000 0.000 0.327 106 A C -0.750 176.685 177.584 -0.248 0.000 1.178 106 A CA -0.363 51.354 52.037 -0.532 0.000 0.817 106 A CB 0.756 19.002 19.000 -1.257 0.000 1.189 106 A HN 0.492 nan 8.150 nan 0.000 0.489 107 I N 2.154 122.590 120.570 -0.223 0.000 2.418 107 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 107 I C -0.477 175.479 176.117 -0.269 0.000 1.008 107 I CA -0.297 60.863 61.300 -0.233 0.000 1.104 107 I CB 2.063 39.892 38.000 -0.284 0.000 1.264 107 I HN 0.294 nan 8.210 nan 0.000 0.438 108 V N 6.040 125.803 119.914 -0.253 0.000 2.347 108 V HA 0.905 5.025 4.120 -0.000 0.000 0.280 108 V C 0.500 176.403 176.094 -0.318 0.000 1.021 108 V CA -0.078 62.071 62.300 -0.252 0.000 0.847 108 V CB 0.613 32.329 31.823 -0.180 0.000 0.990 108 V HN 0.950 nan 8.190 nan 0.000 0.444 109 G N 3.867 112.433 108.800 -0.390 0.000 2.871 109 G HA2 0.557 4.516 3.960 -0.000 0.000 0.282 109 G HA3 0.557 4.516 3.960 -0.000 0.000 0.282 109 G C -1.102 173.449 174.900 -0.582 0.000 1.212 109 G CA -0.530 44.273 45.100 -0.496 0.000 0.812 109 G HN 0.593 nan 8.290 nan 0.000 0.547 110 H N -0.253 118.679 119.070 -0.230 0.000 2.797 110 H HA 0.551 5.107 4.556 -0.000 0.000 0.362 110 H C -0.837 174.344 175.328 -0.245 0.000 1.183 110 H CA -0.656 55.294 56.048 -0.163 0.000 1.197 110 H CB 2.305 32.022 29.762 -0.076 0.000 1.835 110 H HN 0.257 nan 8.280 nan 0.000 0.567 111 E N 1.890 122.058 120.200 -0.052 0.000 2.222 111 E HA 0.172 4.522 4.350 -0.000 0.000 0.272 111 E C -1.615 174.946 176.600 -0.065 0.000 0.982 111 E CA -1.834 54.503 56.400 -0.104 0.000 0.842 111 E CB 1.495 31.130 29.700 -0.108 0.000 1.144 111 E HN 0.503 nan 8.360 nan 0.000 0.397 112 P HA 0.116 nan 4.420 nan 0.000 0.257 112 P C 0.735 177.959 177.300 -0.128 0.000 1.325 112 P CA 0.056 63.106 63.100 -0.083 0.000 0.850 112 P CB 0.040 31.717 31.700 -0.039 0.000 1.324 113 C N 0.318 119.494 119.300 -0.206 0.000 2.388 113 C HA -0.166 4.294 4.460 -0.000 0.000 0.277 113 C C 2.818 177.463 174.990 -0.575 0.000 1.210 113 C CA 0.649 59.414 59.018 -0.421 0.000 1.743 113 C CB -1.622 25.767 27.740 -0.585 0.000 2.047 113 C HN 0.223 nan 8.230 nan 0.000 0.458 114 L N 1.834 122.759 121.223 -0.497 0.000 2.012 114 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 114 L C 2.812 179.553 176.870 -0.215 0.000 1.073 114 L CA 2.219 56.811 54.840 -0.414 0.000 0.748 114 L CB -0.914 40.928 42.059 -0.360 0.000 0.891 114 L HN 0.549 nan 8.230 nan 0.000 0.431 115 S N -0.695 114.903 115.700 -0.169 0.000 2.387 115 S HA -0.107 4.363 4.470 -0.000 0.000 0.226 115 S C 1.762 176.326 174.600 -0.061 0.000 1.026 115 S CA 1.005 59.136 58.200 -0.115 0.000 0.972 115 S CB -0.419 62.724 63.200 -0.095 0.000 0.814 115 S HN 0.377 nan 8.310 nan 0.000 0.477 116 N N 0.697 119.388 118.700 -0.016 0.000 2.188 116 N HA 0.007 4.747 4.740 -0.000 0.000 0.184 116 N C 1.104 176.688 175.510 0.125 0.000 1.018 116 N CA 1.090 54.176 53.050 0.059 0.000 0.858 116 N CB -0.551 37.991 38.487 0.092 0.000 0.989 116 N HN 0.515 nan 8.380 nan 0.000 0.426 117 W N 1.788 122.983 121.300 -0.176 0.000 2.358 117 W HA -0.022 4.638 4.660 -0.000 0.000 0.303 117 W C 2.410 178.805 176.519 -0.207 0.000 1.208 117 W CA 0.932 58.150 57.345 -0.212 0.000 1.274 117 W CB -1.222 28.082 29.460 -0.261 0.000 1.138 117 W HN 0.011 nan 8.180 nan 0.000 0.515 118 T N 0.192 114.755 114.554 0.016 0.000 2.684 118 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 118 T C 1.478 176.024 174.700 -0.256 0.000 1.036 118 T CA 1.978 63.999 62.100 -0.132 0.000 1.148 118 T CB -0.305 68.453 68.868 -0.185 0.000 0.863 118 T HN 0.250 nan 8.240 nan 0.000 0.436 119 E N 0.440 120.487 120.200 -0.254 0.000 2.110 119 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 119 E C 2.180 178.678 176.600 -0.171 0.000 0.988 119 E CA 0.818 56.998 56.400 -0.367 0.000 0.804 119 E CB -0.260 29.386 29.700 -0.091 0.000 0.745 119 E HN 0.485 nan 8.360 nan 0.000 0.458 120 I N 0.943 121.467 120.570 -0.078 0.000 2.252 120 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 120 I C 2.238 178.317 176.117 -0.063 0.000 1.102 120 I CA 0.995 62.270 61.300 -0.042 0.000 1.385 120 I CB -0.141 37.777 38.000 -0.136 0.000 1.064 120 I HN 0.125 nan 8.210 nan 0.000 0.414 121 L N -0.059 121.095 121.223 -0.116 0.000 2.156 121 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 121 L C 2.353 179.157 176.870 -0.109 0.000 1.095 121 L CA 1.060 55.846 54.840 -0.090 0.000 0.770 121 L CB -0.328 41.685 42.059 -0.076 0.000 0.914 121 L HN 0.272 nan 8.230 nan 0.000 0.439 122 L N -1.995 119.079 121.223 -0.249 0.000 2.130 122 L HA -0.067 4.273 4.340 -0.000 0.000 0.200 122 L C 2.061 178.840 176.870 -0.150 0.000 1.075 122 L CA 0.837 55.469 54.840 -0.347 0.000 0.768 122 L CB -0.369 41.197 42.059 -0.821 0.000 0.933 122 L HN 0.366 nan 8.230 nan 0.000 0.451 123 W N -0.756 120.560 121.300 0.026 0.000 3.058 123 W HA 0.407 5.067 4.660 -0.000 0.000 0.306 123 W C 1.397 177.936 176.519 0.034 0.000 1.188 123 W CA 0.584 57.945 57.345 0.028 0.000 1.651 123 W CB -0.488 28.987 29.460 0.025 0.000 1.051 123 W HN 0.337 nan 8.180 nan 0.000 0.592 124 G N 0.858 109.779 108.800 0.203 0.000 2.176 124 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.232 124 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.232 124 G C -0.240 174.763 174.900 0.171 0.000 0.986 124 G CA 0.389 45.585 45.100 0.161 0.000 0.643 124 G HN 0.213 nan 8.290 nan 0.000 0.522 125 E N -0.598 119.717 120.200 0.192 0.000 2.388 125 E HA 0.695 5.045 4.350 -0.000 0.000 0.280 125 E C 0.028 176.741 176.600 0.189 0.000 1.019 125 E CA 0.319 56.823 56.400 0.174 0.000 0.806 125 E CB 0.725 30.520 29.700 0.158 0.000 1.246 125 E HN 1.294 nan 8.360 nan 0.000 0.443 126 A N 2.530 125.438 122.820 0.147 0.000 2.445 126 A HA 0.490 4.810 4.320 -0.000 0.000 0.242 126 A C 0.463 178.151 177.584 0.173 0.000 1.075 126 A CA 0.459 52.581 52.037 0.143 0.000 0.777 126 A CB 0.482 19.547 19.000 0.108 0.000 1.013 126 A HN 0.567 nan 8.150 nan 0.000 0.493 127 K N -0.264 120.256 120.400 0.200 0.000 2.574 127 K HA 0.124 4.444 4.320 -0.000 0.000 0.215 127 K C -0.470 176.214 176.600 0.140 0.000 1.485 127 K CA 0.645 57.046 56.287 0.191 0.000 1.006 127 K CB 0.521 33.203 32.500 0.305 0.000 1.254 127 K HN 0.692 nan 8.250 nan 0.000 0.580 128 D N 0.566 121.043 120.400 0.128 0.000 2.775 128 D HA -0.134 4.506 4.640 -0.000 0.000 0.235 128 D C -0.070 176.284 176.300 0.090 0.000 1.120 128 D CA 1.187 55.235 54.000 0.081 0.000 0.708 128 D CB -1.688 39.145 40.800 0.055 0.000 1.084 128 D HN 0.409 nan 8.370 nan 0.000 0.434 129 S N -1.634 114.152 115.700 0.143 0.000 2.559 129 S HA 0.302 4.772 4.470 -0.000 0.000 0.226 129 S C 0.735 175.406 174.600 0.119 0.000 1.000 129 S CA -0.455 57.833 58.200 0.147 0.000 0.948 129 S CB 0.753 64.097 63.200 0.241 0.000 0.870 129 S HN 0.314 nan 8.310 nan 0.000 0.497 130 L N 1.891 123.158 121.223 0.074 0.000 2.325 130 L HA 0.660 5.000 4.340 -0.000 0.000 0.278 130 L C -0.899 175.964 176.870 -0.010 0.000 1.023 130 L CA -1.129 53.725 54.840 0.023 0.000 0.811 130 L CB 1.955 43.998 42.059 -0.027 0.000 1.249 130 L HN -0.069 nan 8.230 nan 0.000 0.431 131 V N 4.044 123.946 119.914 -0.020 0.000 2.328 131 V HA 0.311 4.431 4.120 -0.000 0.000 0.278 131 V C -0.399 175.650 176.094 -0.074 0.000 1.021 131 V CA -0.367 61.909 62.300 -0.039 0.000 0.838 131 V CB 1.618 33.428 31.823 -0.023 0.000 0.999 131 V HN 0.400 nan 8.190 nan 0.000 0.447 132 L N 7.040 128.202 121.223 -0.101 0.000 2.318 132 L HA 0.598 4.938 4.340 -0.000 0.000 0.277 132 L C 0.053 176.830 176.870 -0.155 0.000 1.008 132 L CA -0.207 54.548 54.840 -0.142 0.000 0.846 132 L CB 0.971 42.929 42.059 -0.168 0.000 1.220 132 L HN 0.387 nan 8.230 nan 0.000 0.423 133 K N 3.441 123.747 120.400 -0.156 0.000 2.138 133 K HA 0.268 4.588 4.320 -0.000 0.000 0.251 133 K C -0.237 176.245 176.600 -0.197 0.000 1.015 133 K CA -0.520 55.672 56.287 -0.158 0.000 0.917 133 K CB 0.601 33.013 32.500 -0.146 0.000 1.021 133 K HN 0.470 nan 8.250 nan 0.000 0.485 134 K N 0.728 121.010 120.400 -0.197 0.000 2.447 134 K HA 0.091 4.411 4.320 -0.000 0.000 0.281 134 K C 0.408 176.897 176.600 -0.186 0.000 1.031 134 K CA 0.836 56.978 56.287 -0.242 0.000 1.019 134 K CB 0.168 32.558 32.500 -0.183 0.000 0.918 134 K HN 0.719 nan 8.250 nan 0.000 0.476 135 A N 1.536 124.235 122.820 -0.201 0.000 3.080 135 A HA -0.151 4.169 4.320 -0.000 0.000 0.254 135 A C 0.716 178.204 177.584 -0.160 0.000 1.277 135 A CA 0.878 52.827 52.037 -0.146 0.000 1.065 135 A CB -2.244 16.698 19.000 -0.095 0.000 1.160 135 A HN 0.890 nan 8.150 nan 0.000 0.886 139 G N 6.671 115.203 108.800 -0.447 0.000 2.437 139 G HA2 0.775 4.735 3.960 -0.000 0.000 0.315 139 G HA3 0.775 4.735 3.960 -0.000 0.000 0.315 139 G C -1.100 173.123 174.900 -1.130 0.000 1.210 139 G CA -0.339 44.228 45.100 -0.889 0.000 0.943 139 G HN 0.373 nan 8.290 nan 0.000 0.471 140 L N 1.234 122.084 121.223 -0.622 0.000 2.341 140 L HA 0.638 4.978 4.340 -0.000 0.000 0.267 140 L C -0.037 176.902 176.870 0.116 0.000 1.009 140 L CA -1.103 53.608 54.840 -0.216 0.000 0.819 140 L CB 2.776 44.750 42.059 -0.142 0.000 1.323 140 L HN 0.389 nan 8.230 nan 0.000 0.425 141 K N 1.996 122.520 120.400 0.206 0.000 2.358 141 K HA 0.583 4.903 4.320 -0.000 0.000 0.260 141 K C -1.488 175.170 176.600 0.097 0.000 0.956 141 K CA -0.663 55.735 56.287 0.184 0.000 0.834 141 K CB 1.313 33.926 32.500 0.188 0.000 1.102 141 K HN 0.293 nan 8.250 nan 0.000 0.431 142 L N 5.204 126.475 121.223 0.080 0.000 2.343 142 L HA 0.510 4.850 4.340 -0.000 0.000 0.275 142 L C -2.097 174.805 176.870 0.053 0.000 1.056 142 L CA -2.204 52.674 54.840 0.064 0.000 0.804 142 L CB 0.624 42.728 42.059 0.075 0.000 1.203 142 L HN 0.635 nan 8.230 nan 0.000 0.440 143 P HA 0.068 nan 4.420 nan 0.000 0.269 143 P C 0.397 177.717 177.300 0.033 0.000 1.209 143 P CA -0.210 62.910 63.100 0.034 0.000 0.776 143 P CB 0.618 32.335 31.700 0.029 0.000 0.876 144 E N 2.092 122.309 120.200 0.028 0.000 2.152 144 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 144 E C 0.482 177.093 176.600 0.018 0.000 0.983 144 E CA 0.609 57.024 56.400 0.026 0.000 0.818 144 E CB -0.010 29.703 29.700 0.022 0.000 0.758 144 E HN 0.513 nan 8.360 nan 0.000 0.467 145 I N -3.425 117.153 120.570 0.014 0.000 2.730 145 I HA 0.726 4.896 4.170 -0.000 0.000 0.298 145 I C 0.245 176.365 176.117 0.006 0.000 1.089 145 I CA -0.526 60.779 61.300 0.007 0.000 1.041 145 I CB 2.233 40.236 38.000 0.005 0.000 1.235 145 I HN 0.124 nan 8.210 nan 0.000 0.423 146 G N 2.818 111.617 108.800 -0.001 0.000 2.728 146 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.294 146 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.294 146 G C -0.530 174.368 174.900 -0.003 0.000 1.342 146 G CA -0.160 44.939 45.100 -0.002 0.000 0.866 146 G HN 1.144 nan 8.290 nan 0.000 0.534 147 S N 0.848 116.547 115.700 -0.000 0.000 2.545 147 S HA 0.618 5.088 4.470 -0.000 0.000 0.275 147 S C -0.207 174.402 174.600 0.015 0.000 1.299 147 S CA -0.366 57.835 58.200 0.002 0.000 1.048 147 S CB 1.347 64.552 63.200 0.009 0.000 0.938 147 S HN 0.631 nan 8.310 nan 0.000 0.496 148 P HA 0.055 nan 4.420 nan 0.000 0.241 148 P C 0.036 177.348 177.300 0.020 0.000 1.191 148 P CA 0.098 63.211 63.100 0.022 0.000 0.771 148 P CB -0.095 31.623 31.700 0.029 0.000 0.929 149 V N 1.600 121.532 119.914 0.031 0.000 2.458 149 V HA 0.195 4.315 4.120 -0.000 0.000 0.287 149 V C 1.761 177.889 176.094 0.056 0.000 1.009 149 V CA 1.400 63.729 62.300 0.049 0.000 1.091 149 V CB -0.785 31.110 31.823 0.120 0.000 0.960 149 V HN 0.485 nan 8.190 nan 0.000 0.476 150 G N 4.816 113.646 108.800 0.050 0.000 2.203 150 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.263 150 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.263 150 G C 0.749 175.689 174.900 0.067 0.000 1.012 150 G CA 0.841 45.987 45.100 0.076 0.000 0.749 150 G HN 0.763 nan 8.290 nan 0.000 0.512 151 R N -0.918 119.608 120.500 0.042 0.000 2.519 151 R HA 0.313 4.652 4.340 -0.000 0.000 0.375 151 R C 0.820 177.140 176.300 0.034 0.000 0.926 151 R CA 0.544 56.670 56.100 0.043 0.000 1.166 151 R CB 0.411 30.735 30.300 0.039 0.000 1.626 151 R HN 0.325 nan 8.270 nan 0.000 0.529 152 S N -0.118 115.592 115.700 0.015 0.000 2.713 152 S HA 0.430 4.900 4.470 -0.000 0.000 0.277 152 S C -0.268 174.338 174.600 0.011 0.000 1.168 152 S CA -0.549 57.659 58.200 0.013 0.000 0.994 152 S CB 1.607 64.804 63.200 -0.006 0.000 1.054 152 S HN 0.150 nan 8.310 nan 0.000 0.555 156 W N 2.740 123.819 121.300 -0.368 0.000 3.707 156 W HA 0.721 5.381 4.660 0.000 0.000 0.294 156 W C -2.548 173.863 176.519 -0.180 0.000 1.248 156 W CA -1.988 55.250 57.345 -0.178 0.000 1.217 156 W CB 1.696 31.082 29.460 -0.122 0.000 1.306 156 W HN 0.195 nan 8.180 nan 0.000 0.532 157 L N 5.844 127.056 121.223 -0.018 0.000 2.580 157 L HA 0.655 4.995 4.340 -0.000 0.000 0.266 157 L C -1.243 175.515 176.870 -0.188 0.000 0.955 157 L CA 0.042 54.763 54.840 -0.199 0.000 0.886 157 L CB 2.024 44.036 42.059 -0.077 0.000 1.263 157 L HN 0.444 nan 8.230 nan 0.000 0.406 158 T N 5.045 119.390 114.554 -0.349 0.000 2.932 158 T HA 0.665 5.015 4.350 -0.000 0.000 0.318 158 T C -3.003 171.591 174.700 -0.176 0.000 1.265 158 T CA -0.937 61.063 62.100 -0.166 0.000 1.036 158 T CB 2.164 70.954 68.868 -0.131 0.000 1.209 158 T HN 0.466 nan 8.240 nan 0.000 0.484 159 P HA 0.457 nan 4.420 nan 0.000 0.283 159 P C -2.413 174.801 177.300 -0.144 0.000 1.271 159 P CA -1.659 61.343 63.100 -0.164 0.000 0.841 159 P CB 1.005 32.569 31.700 -0.227 0.000 1.122 160 P HA -0.155 nan 4.420 nan 0.000 0.216 160 P C 1.619 178.877 177.300 -0.071 0.000 1.150 160 P CA 1.749 64.796 63.100 -0.089 0.000 0.837 160 P CB -0.187 31.460 31.700 -0.088 0.000 0.786 161 R N -1.663 118.743 120.500 -0.156 0.000 2.127 161 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 161 R C 1.469 177.751 176.300 -0.031 0.000 1.134 161 R CA 1.639 57.648 56.100 -0.153 0.000 0.975 161 R CB -1.417 28.715 30.300 -0.281 0.000 0.865 161 R HN 0.197 nan 8.270 nan 0.000 0.447 162 Y N 0.594 120.911 120.300 0.029 0.000 2.448 162 Y HA 0.167 4.717 4.550 0.000 0.000 0.289 162 Y C 2.080 178.037 175.900 0.096 0.000 1.114 162 Y CA -0.569 57.567 58.100 0.060 0.000 1.235 162 Y CB -0.253 38.248 38.460 0.069 0.000 1.045 162 Y HN -0.010 nan 8.280 nan 0.000 0.554 163 L N -0.526 120.831 121.223 0.224 0.000 2.056 163 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 163 L C 1.415 178.391 176.870 0.177 0.000 1.078 163 L CA 1.310 56.281 54.840 0.218 0.000 0.749 163 L CB -0.235 41.902 42.059 0.129 0.000 0.901 163 L HN 0.183 nan 8.230 nan 0.000 0.433 164 L N -0.202 121.096 121.223 0.125 0.000 2.627 164 L HA 0.099 4.439 4.340 -0.000 0.000 0.233 164 L C 0.549 177.482 176.870 0.106 0.000 1.144 164 L CA -0.326 54.577 54.840 0.105 0.000 0.892 164 L CB -0.369 41.729 42.059 0.065 0.000 1.039 164 L HN 0.196 nan 8.230 nan 0.000 0.442 165 L N 0.000 121.306 121.223 0.138 0.000 2.949 165 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 165 L CA 0.000 54.921 54.840 0.134 0.000 0.813 165 L CB 0.000 42.120 42.059 0.102 0.000 0.961 165 L HN 0.000 nan 8.230 nan 0.000 0.502