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 1ot3_1_G DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQXXXXXCK VLVLDAD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.706 174.700 0.010 0.000 1.109 12 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 12 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 13 K N 1.124 121.520 120.400 -0.007 0.000 2.336 13 K HA 0.388 4.708 4.320 -0.000 0.000 0.262 13 K C -0.471 176.183 176.600 0.091 0.000 0.992 13 K CA -0.444 55.860 56.287 0.029 0.000 0.927 13 K CB 0.241 32.748 32.500 0.011 0.000 0.956 13 K HN 0.384 nan 8.250 nan 0.000 0.495 14 Y N 0.781 121.088 120.300 0.012 0.000 2.346 14 Y HA 0.194 4.744 4.550 -0.000 0.000 0.330 14 Y C 0.705 176.649 175.900 0.072 0.000 1.178 14 Y CA 0.500 58.620 58.100 0.034 0.000 1.331 14 Y CB 0.610 39.088 38.460 0.030 0.000 1.253 14 Y HN 0.831 nan 8.280 nan 0.000 0.529 15 A N 3.261 125.605 122.820 -0.794 0.000 2.861 15 A HA -0.327 3.993 4.320 -0.000 0.000 0.261 15 A C 0.407 177.931 177.584 -0.100 0.000 1.351 15 A CA 1.143 52.835 52.037 -0.575 0.000 0.904 15 A CB -2.499 16.148 19.000 -0.588 0.000 1.076 15 A HN 0.826 nan 8.150 nan 0.000 0.729 16 E N -0.356 119.815 120.200 -0.048 0.000 2.259 16 E HA 0.437 4.787 4.350 -0.000 0.000 0.281 16 E C 1.131 177.711 176.600 -0.034 0.000 1.037 16 E CA 0.776 57.157 56.400 -0.032 0.000 0.854 16 E CB 0.197 29.795 29.700 -0.170 0.000 1.051 16 E HN 1.836 nan 8.360 nan 0.000 0.409 17 G N 3.463 112.272 108.800 0.015 0.000 2.248 17 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.263 17 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.263 17 G C 0.414 175.329 174.900 0.025 0.000 1.082 17 G CA 0.512 45.621 45.100 0.015 0.000 0.863 17 G HN 0.751 nan 8.290 nan 0.000 0.495 18 T N -4.416 110.165 114.554 0.045 0.000 3.252 18 T HA 0.347 4.697 4.350 -0.000 0.000 0.295 18 T C 0.155 174.869 174.700 0.024 0.000 0.897 18 T CA -0.067 62.042 62.100 0.015 0.000 0.905 18 T CB 0.688 69.537 68.868 -0.032 0.000 1.202 18 T HN 0.274 nan 8.240 nan 0.000 0.592 19 Q N 2.915 122.746 119.800 0.051 0.000 2.307 19 Q HA 0.475 4.815 4.340 -0.000 0.000 0.262 19 Q C -2.425 173.612 176.000 0.062 0.000 0.961 19 Q CA -2.072 53.753 55.803 0.036 0.000 0.882 19 Q CB 2.523 31.259 28.738 -0.004 0.000 1.264 19 Q HN 0.295 nan 8.270 nan 0.000 0.446 20 P HA 0.119 nan 4.420 nan 0.000 0.312 20 P C -0.212 177.173 177.300 0.141 0.000 1.307 20 P CA -0.536 62.632 63.100 0.112 0.000 0.738 20 P CB 0.465 32.229 31.700 0.106 0.000 1.422 21 F N 0.263 120.231 119.950 0.030 0.000 2.578 21 F HA 0.125 4.652 4.527 -0.000 0.000 0.381 21 F C 0.275 176.089 175.800 0.024 0.000 1.069 21 F CA 1.028 59.045 58.000 0.030 0.000 1.231 21 F CB -0.195 38.821 39.000 0.027 0.000 1.086 21 F HN 0.019 nan 8.300 nan 0.000 0.564 22 T N 5.872 120.237 114.554 -0.314 0.000 2.807 22 T HA 0.539 4.889 4.350 -0.000 0.000 0.279 22 T C -0.877 173.686 174.700 -0.228 0.000 0.993 22 T CA -0.605 61.393 62.100 -0.170 0.000 0.970 22 T CB 1.421 70.242 68.868 -0.078 0.000 0.950 22 T HN 0.261 nan 8.240 nan 0.000 0.441 23 V N 5.035 124.893 119.914 -0.093 0.000 2.409 23 V HA 0.452 4.572 4.120 -0.000 0.000 0.291 23 V C -0.329 175.757 176.094 -0.013 0.000 1.020 23 V CA -0.858 61.409 62.300 -0.056 0.000 0.848 23 V CB 1.364 33.183 31.823 -0.006 0.000 0.990 23 V HN 0.724 nan 8.190 nan 0.000 0.430 24 L N 5.697 126.938 121.223 0.030 0.000 2.265 24 L HA 0.515 4.855 4.340 -0.000 0.000 0.289 24 L C -0.489 176.436 176.870 0.091 0.000 1.033 24 L CA -0.583 54.313 54.840 0.095 0.000 0.814 24 L CB 1.274 43.454 42.059 0.202 0.000 1.203 24 L HN 0.408 nan 8.230 nan 0.000 0.423 25 I N 3.669 124.295 120.570 0.093 0.000 2.294 25 I HA 0.221 4.391 4.170 -0.000 0.000 0.295 25 I C 0.516 176.728 176.117 0.158 0.000 1.098 25 I CA -0.049 61.312 61.300 0.103 0.000 1.277 25 I CB 0.367 38.431 38.000 0.107 0.000 1.434 25 I HN 0.578 nan 8.210 nan 0.000 0.498 26 E N 4.071 124.376 120.200 0.174 0.000 2.232 26 E HA 0.837 5.187 4.350 -0.000 0.000 0.265 26 E C 0.212 176.978 176.600 0.278 0.000 1.001 26 E CA -0.582 55.982 56.400 0.274 0.000 0.870 26 E CB 2.570 32.396 29.700 0.210 0.000 1.175 26 E HN 0.753 nan 8.360 nan 0.000 0.407 27 G N 1.425 110.400 108.800 0.291 0.000 2.386 27 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.302 27 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.302 27 G C -0.613 174.237 174.900 -0.083 0.000 1.629 27 G CA -0.916 44.243 45.100 0.100 0.000 0.917 27 G HN 0.332 nan 8.290 nan 0.000 0.676 28 N N -0.273 118.277 118.700 -0.251 0.000 2.231 28 N HA 0.106 4.846 4.740 -0.000 0.000 0.223 28 N C 0.870 176.444 175.510 0.107 0.000 1.329 28 N CA -0.071 52.895 53.050 -0.141 0.000 0.889 28 N CB 0.307 38.783 38.487 -0.018 0.000 1.125 28 N HN 0.456 nan 8.380 nan 0.000 0.447 29 I N 0.465 121.157 120.570 0.205 0.000 2.618 29 I HA 0.044 4.214 4.170 -0.000 0.000 0.284 29 I C 1.406 177.621 176.117 0.163 0.000 1.146 29 I CA 0.338 61.792 61.300 0.258 0.000 1.425 29 I CB 0.080 38.284 38.000 0.340 0.000 1.383 29 I HN 0.737 nan 8.210 nan 0.000 0.562 30 G N 4.359 113.241 108.800 0.137 0.000 2.326 30 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.286 30 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.286 30 G C 0.390 175.332 174.900 0.069 0.000 1.096 30 G CA 0.331 45.483 45.100 0.087 0.000 1.003 30 G HN 0.866 nan 8.290 nan 0.000 0.503 31 S N -1.025 114.716 115.700 0.070 0.000 2.663 31 S HA 0.499 4.969 4.470 -0.000 0.000 0.243 31 S C 1.711 176.331 174.600 0.034 0.000 1.009 31 S CA 0.738 58.961 58.200 0.039 0.000 0.988 31 S CB 0.801 64.018 63.200 0.028 0.000 0.896 31 S HN 2.308 nan 8.310 nan 0.000 0.502 32 G N 1.941 110.774 108.800 0.055 0.000 2.176 32 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.252 32 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.252 32 G C 0.696 175.656 174.900 0.099 0.000 1.024 32 G CA 0.565 45.706 45.100 0.069 0.000 0.755 32 G HN 0.526 nan 8.290 nan 0.000 0.507 33 K N -0.764 119.695 120.400 0.098 0.000 2.057 33 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 33 K C 2.673 179.354 176.600 0.136 0.000 1.050 33 K CA 1.714 58.079 56.287 0.129 0.000 0.935 33 K CB -0.227 32.348 32.500 0.125 0.000 0.715 33 K HN 0.395 nan 8.250 nan 0.000 0.439 34 T N 0.713 115.321 114.554 0.091 0.000 2.674 34 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 34 T C 1.931 176.653 174.700 0.036 0.000 1.039 34 T CA 1.902 64.036 62.100 0.057 0.000 1.150 34 T CB -0.386 68.505 68.868 0.039 0.000 0.864 34 T HN 0.279 nan 8.240 nan 0.000 0.427 35 T N 1.089 115.662 114.554 0.033 0.000 2.643 35 T HA -0.133 4.217 4.350 -0.000 0.000 0.264 35 T C 1.596 176.212 174.700 -0.140 0.000 1.045 35 T CA 1.500 63.579 62.100 -0.035 0.000 1.155 35 T CB -0.698 68.178 68.868 0.013 0.000 0.863 35 T HN 0.392 nan 8.240 nan 0.000 0.420 36 Y N 2.031 122.262 120.300 -0.115 0.000 2.030 36 Y HA -0.203 4.347 4.550 -0.000 0.000 0.272 36 Y C 1.988 177.894 175.900 0.011 0.000 1.185 36 Y CA 1.375 59.442 58.100 -0.056 0.000 1.120 36 Y CB -0.727 37.795 38.460 0.103 0.000 0.955 36 Y HN 0.136 nan 8.280 nan 0.000 0.495 37 L N 0.832 122.146 121.223 0.152 0.000 2.642 37 L HA -0.196 4.144 4.340 -0.000 0.000 0.236 37 L C 1.527 178.464 176.870 0.112 0.000 1.169 37 L CA 0.651 55.583 54.840 0.154 0.000 0.851 37 L CB -0.599 41.512 42.059 0.087 0.000 0.968 37 L HN 0.370 nan 8.230 nan 0.000 0.453 38 N N -1.026 117.618 118.700 -0.095 0.000 2.446 38 N HA -0.082 4.658 4.740 -0.000 0.000 0.179 38 N C 1.582 177.043 175.510 -0.082 0.000 1.054 38 N CA 0.620 53.614 53.050 -0.094 0.000 0.905 38 N CB 0.042 38.445 38.487 -0.140 0.000 0.973 38 N HN 0.413 nan 8.380 nan 0.000 0.448 39 H N -0.835 118.184 119.070 -0.085 0.000 2.502 39 H HA 0.059 4.615 4.556 -0.000 0.000 0.283 39 H C 0.807 175.932 175.328 -0.338 0.000 1.015 39 H CA 0.462 56.341 56.048 -0.283 0.000 1.298 39 H CB -0.198 29.241 29.762 -0.540 0.000 1.411 39 H HN 0.221 nan 8.280 nan 0.000 0.556 40 F N 0.619 120.553 119.950 -0.027 0.000 2.732 40 F HA 0.106 4.633 4.527 -0.000 0.000 0.303 40 F C 2.131 177.988 175.800 0.095 0.000 1.110 40 F CA -0.034 57.953 58.000 -0.021 0.000 1.355 40 F CB 0.193 39.126 39.000 -0.112 0.000 1.081 40 F HN 0.045 nan 8.300 nan 0.000 0.565 41 E N 1.460 121.786 120.200 0.209 0.000 2.153 41 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 41 E C 1.780 178.472 176.600 0.153 0.000 0.988 41 E CA 1.463 57.952 56.400 0.148 0.000 0.811 41 E CB -0.073 29.679 29.700 0.087 0.000 0.746 41 E HN 0.285 nan 8.360 nan 0.000 0.466 42 K N -0.889 119.624 120.400 0.188 0.000 2.288 42 K HA -0.087 4.233 4.320 -0.000 0.000 0.201 42 K C 0.333 176.978 176.600 0.076 0.000 1.048 42 K CA 0.607 56.959 56.287 0.109 0.000 0.956 42 K CB 0.019 32.560 32.500 0.067 0.000 0.746 42 K HN 0.221 nan 8.250 nan 0.000 0.461 43 Y N 0.965 121.299 120.300 0.057 0.000 2.775 43 Y HA 0.117 4.667 4.550 -0.000 0.000 0.349 43 Y C 1.138 177.077 175.900 0.064 0.000 1.094 43 Y CA -0.256 57.885 58.100 0.068 0.000 1.467 43 Y CB 0.149 38.676 38.460 0.112 0.000 1.272 43 Y HN -0.198 nan 8.280 nan 0.000 0.515 44 K N 0.027 120.514 120.400 0.144 0.000 2.365 44 K HA -0.035 4.285 4.320 -0.000 0.000 0.199 44 K C 0.857 177.496 176.600 0.066 0.000 1.045 44 K CA 0.650 56.995 56.287 0.096 0.000 0.962 44 K CB 0.016 32.553 32.500 0.062 0.000 0.759 44 K HN 0.618 nan 8.250 nan 0.000 0.469 45 N N 0.143 118.872 118.700 0.048 0.000 2.405 45 N HA -0.054 4.686 4.740 -0.000 0.000 0.175 45 N C 0.237 175.775 175.510 0.046 0.000 1.051 45 N CA 0.533 53.600 53.050 0.030 0.000 0.899 45 N CB 0.350 38.837 38.487 -0.000 0.000 1.000 45 N HN 0.088 nan 8.380 nan 0.000 0.451 46 D N -0.150 120.298 120.400 0.080 0.000 2.454 46 D HA 0.272 4.912 4.640 -0.000 0.000 0.219 46 D C -0.024 176.352 176.300 0.126 0.000 1.081 46 D CA 0.288 54.347 54.000 0.099 0.000 0.867 46 D CB 1.378 42.246 40.800 0.114 0.000 1.054 46 D HN 0.069 nan 8.370 nan 0.000 0.500 47 I N 0.703 121.366 120.570 0.156 0.000 2.509 47 I HA 0.230 4.400 4.170 -0.000 0.000 0.293 47 I C -0.489 175.682 176.117 0.090 0.000 1.020 47 I CA -1.084 60.295 61.300 0.132 0.000 1.088 47 I CB 2.459 40.560 38.000 0.168 0.000 1.267 47 I HN -0.063 nan 8.210 nan 0.000 0.430 48 C N 8.097 127.430 119.300 0.055 0.000 2.322 48 C HA 0.344 4.804 4.460 -0.000 0.000 0.343 48 C C -0.010 174.983 174.990 0.005 0.000 1.190 48 C CA -0.554 58.481 59.018 0.029 0.000 1.704 48 C CB -0.755 26.997 27.740 0.019 0.000 2.293 48 C HN 0.620 nan 8.230 nan 0.000 0.523 49 L N 8.072 129.299 121.223 0.008 0.000 2.264 49 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 49 L C -0.906 175.945 176.870 -0.032 0.000 1.044 49 L CA 0.023 54.852 54.840 -0.017 0.000 0.807 49 L CB 1.007 43.075 42.059 0.016 0.000 1.192 49 L HN 0.730 nan 8.230 nan 0.000 0.425 50 L N 5.478 126.667 121.223 -0.057 0.000 2.377 50 L HA 0.341 4.681 4.340 -0.000 0.000 0.270 50 L C 0.358 177.181 176.870 -0.079 0.000 0.991 50 L CA -0.466 54.331 54.840 -0.071 0.000 0.851 50 L CB 2.037 44.043 42.059 -0.088 0.000 1.218 50 L HN 0.637 nan 8.230 nan 0.000 0.420 51 T N -1.354 113.153 114.554 -0.079 0.000 2.902 51 T HA 0.332 4.682 4.350 -0.000 0.000 0.280 51 T C 0.169 174.787 174.700 -0.137 0.000 0.992 51 T CA -0.883 61.167 62.100 -0.083 0.000 1.015 51 T CB 1.364 70.190 68.868 -0.071 0.000 1.044 51 T HN 0.414 nan 8.240 nan 0.000 0.520 52 E N 2.024 122.136 120.200 -0.147 0.000 2.502 52 E HA 0.037 4.387 4.350 -0.000 0.000 0.261 52 E C -1.802 174.502 176.600 -0.493 0.000 0.974 52 E CA -1.181 55.059 56.400 -0.267 0.000 0.936 52 E CB 0.259 29.826 29.700 -0.223 0.000 0.926 52 E HN 0.458 nan 8.360 nan 0.000 0.459 53 P HA -0.058 nan 4.420 nan 0.000 0.285 53 P C 0.612 177.114 177.300 -1.330 0.000 1.521 53 P CA 0.186 62.804 63.100 -0.805 0.000 0.792 53 P CB 0.032 31.374 31.700 -0.597 0.000 1.613 54 V N -0.187 119.036 119.914 -1.151 0.000 2.439 54 V HA -0.282 3.838 4.120 -0.000 0.000 0.253 54 V C 2.297 178.178 176.094 -0.356 0.000 1.074 54 V CA 1.820 63.659 62.300 -0.769 0.000 1.076 54 V CB -0.715 30.919 31.823 -0.314 0.000 0.664 54 V HN 0.287 nan 8.190 nan 0.000 0.461 55 E N 0.060 120.080 120.200 -0.299 0.000 2.107 55 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 55 E C 2.243 178.808 176.600 -0.058 0.000 0.982 55 E CA 0.858 57.183 56.400 -0.125 0.000 0.809 55 E CB -0.210 29.428 29.700 -0.103 0.000 0.756 55 E HN 0.610 nan 8.360 nan 0.000 0.459 56 K N -0.126 120.199 120.400 -0.125 0.000 2.097 56 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 56 K C 1.943 178.778 176.600 0.391 0.000 1.049 56 K CA 1.092 57.439 56.287 0.100 0.000 0.933 56 K CB -0.092 32.449 32.500 0.069 0.000 0.717 56 K HN 0.180 nan 8.250 nan 0.000 0.442 57 W N 1.108 122.545 121.300 0.229 0.000 2.425 57 W HA -0.003 4.657 4.660 -0.000 0.000 0.277 57 W C 1.717 178.340 176.519 0.174 0.000 1.231 57 W CA 0.380 57.905 57.345 0.299 0.000 1.248 57 W CB -0.658 29.003 29.460 0.335 0.000 1.117 57 W HN 0.076 nan 8.180 nan 0.000 0.568 58 R N -0.274 120.401 120.500 0.291 0.000 2.153 58 R HA -0.069 4.271 4.340 -0.000 0.000 0.218 58 R C 0.412 176.759 176.300 0.078 0.000 1.072 58 R CA 0.860 57.047 56.100 0.145 0.000 0.990 58 R CB -0.276 30.076 30.300 0.087 0.000 0.889 58 R HN -0.101 nan 8.270 nan 0.000 0.452 59 N N 0.143 118.896 118.700 0.088 0.000 2.790 59 N HA 0.079 4.819 4.740 -0.000 0.000 0.256 59 N C -1.471 174.062 175.510 0.037 0.000 1.409 59 N CA -0.186 52.888 53.050 0.040 0.000 0.799 59 N CB 1.260 39.763 38.487 0.026 0.000 1.170 59 N HN -0.226 nan 8.380 nan 0.000 0.507 60 V N 3.188 123.099 119.914 -0.006 0.000 2.153 60 V HA 0.215 4.335 4.120 -0.000 0.000 0.250 60 V C 0.425 176.474 176.094 -0.075 0.000 1.334 60 V CA -0.565 61.678 62.300 -0.095 0.000 1.249 60 V CB -0.735 30.937 31.823 -0.252 0.000 1.371 60 V HN 0.665 nan 8.190 nan 0.000 0.498 61 N N 3.388 122.067 118.700 -0.034 0.000 2.714 61 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 61 N C 1.133 176.629 175.510 -0.023 0.000 1.117 61 N CA 1.426 54.462 53.050 -0.024 0.000 0.719 61 N CB -1.094 37.376 38.487 -0.029 0.000 1.081 61 N HN 1.087 nan 8.380 nan 0.000 0.557 62 G N -2.750 106.035 108.800 -0.026 0.000 2.617 62 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.197 62 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.197 62 G C -0.145 174.726 174.900 -0.049 0.000 1.017 62 G CA 0.021 45.104 45.100 -0.029 0.000 0.713 62 G HN 0.348 nan 8.290 nan 0.000 0.481 63 V N 1.995 121.869 119.914 -0.067 0.000 2.607 63 V HA 0.565 4.685 4.120 -0.000 0.000 0.289 63 V C 0.247 176.271 176.094 -0.117 0.000 1.053 63 V CA -0.529 61.698 62.300 -0.123 0.000 0.996 63 V CB 1.704 33.436 31.823 -0.152 0.000 0.995 63 V HN 0.336 nan 8.190 nan 0.000 0.476 64 N N 3.681 122.281 118.700 -0.166 0.000 3.091 64 N HA 0.281 5.021 4.740 -0.000 0.000 0.255 64 N C 0.923 176.325 175.510 -0.180 0.000 1.204 64 N CA -0.142 52.845 53.050 -0.105 0.000 0.990 64 N CB 0.376 38.810 38.487 -0.089 0.000 1.260 64 N HN 0.687 nan 8.380 nan 0.000 0.502 65 L N 0.768 121.928 121.223 -0.104 0.000 2.051 65 L HA -0.258 4.082 4.340 -0.000 0.000 0.214 65 L C 2.025 178.764 176.870 -0.218 0.000 1.076 65 L CA 0.982 55.777 54.840 -0.074 0.000 0.758 65 L CB -0.379 41.851 42.059 0.286 0.000 0.890 65 L HN 0.396 nan 8.230 nan 0.000 0.433 66 L N 0.279 121.442 121.223 -0.101 0.000 1.989 66 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 66 L C 2.526 179.191 176.870 -0.343 0.000 1.071 66 L CA 2.111 56.726 54.840 -0.375 0.000 0.749 66 L CB -0.642 41.509 42.059 0.154 0.000 0.890 66 L HN 0.309 nan 8.230 nan 0.000 0.431 67 E N -0.711 119.396 120.200 -0.154 0.000 2.072 67 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 67 E C 2.223 178.712 176.600 -0.185 0.000 0.985 67 E CA 1.306 57.647 56.400 -0.099 0.000 0.801 67 E CB -0.235 29.415 29.700 -0.084 0.000 0.750 67 E HN 0.604 nan 8.360 nan 0.000 0.452 68 L N 0.694 121.711 121.223 -0.343 0.000 2.191 68 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 68 L C 2.751 179.463 176.870 -0.263 0.000 1.103 68 L CA 0.550 55.113 54.840 -0.462 0.000 0.769 68 L CB -0.448 40.935 42.059 -1.127 0.000 0.908 68 L HN 0.397 nan 8.230 nan 0.000 0.438 69 M N -0.572 118.830 119.600 -0.329 0.000 2.123 69 M HA -0.202 4.278 4.480 -0.000 0.000 0.263 69 M C 2.027 178.180 176.300 -0.245 0.000 1.069 69 M CA 1.903 57.013 55.300 -0.317 0.000 1.133 69 M CB -0.474 31.611 32.600 -0.858 0.000 1.356 69 M HN 0.166 nan 8.290 nan 0.000 0.415 70 Y N -0.150 120.023 120.300 -0.211 0.000 2.583 70 Y HA -0.120 4.430 4.550 -0.000 0.000 0.293 70 Y C 2.389 178.227 175.900 -0.103 0.000 1.157 70 Y CA 0.662 58.670 58.100 -0.152 0.000 1.315 70 Y CB 0.126 38.495 38.460 -0.151 0.000 1.021 70 Y HN 0.282 nan 8.280 nan 0.000 0.536 71 K N -0.716 119.711 120.400 0.046 0.000 2.350 71 K HA -0.019 4.301 4.320 -0.000 0.000 0.196 71 K C -0.080 176.551 176.600 0.051 0.000 1.084 71 K CA 0.609 56.913 56.287 0.028 0.000 0.967 71 K CB 0.770 33.261 32.500 -0.014 0.000 0.950 71 K HN -0.068 nan 8.250 nan 0.000 0.512 72 D N -0.038 120.411 120.400 0.083 0.000 2.846 72 D HA 0.165 4.805 4.640 -0.000 0.000 0.279 72 D C -2.355 174.037 176.300 0.153 0.000 1.222 72 D CA -1.678 52.404 54.000 0.137 0.000 0.769 72 D CB 1.224 42.158 40.800 0.224 0.000 1.299 72 D HN -0.144 nan 8.370 nan 0.000 0.537 73 P HA -0.168 nan 4.420 nan 0.000 0.216 73 P C 0.979 178.328 177.300 0.082 0.000 1.157 73 P CA 1.318 64.463 63.100 0.075 0.000 0.880 73 P CB 0.291 32.026 31.700 0.058 0.000 0.791 74 K N -0.768 119.671 120.400 0.065 0.000 2.585 74 K HA -0.123 4.197 4.320 -0.000 0.000 0.194 74 K C 1.853 178.455 176.600 0.003 0.000 1.037 74 K CA 0.800 57.110 56.287 0.039 0.000 0.964 74 K CB -0.096 32.424 32.500 0.032 0.000 0.787 74 K HN 0.202 nan 8.250 nan 0.000 0.488 75 K N -1.215 119.188 120.400 0.005 0.000 2.504 75 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 75 K C 0.487 176.894 176.600 -0.321 0.000 1.350 75 K CA -0.102 56.092 56.287 -0.155 0.000 0.953 75 K CB 0.396 32.804 32.500 -0.154 0.000 1.243 75 K HN 0.067 nan 8.250 nan 0.000 0.534 76 W N 0.493 121.790 121.300 -0.006 0.000 3.008 76 W HA 0.390 5.050 4.660 -0.000 0.000 0.355 76 W C 1.547 178.089 176.519 0.040 0.000 1.095 76 W CA 0.097 57.442 57.345 0.001 0.000 1.738 76 W CB 0.839 30.279 29.460 -0.033 0.000 1.091 76 W HN 0.138 nan 8.180 nan 0.000 0.574 77 A N 0.548 123.485 122.820 0.194 0.000 1.902 77 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 77 A C 1.922 179.609 177.584 0.171 0.000 1.181 77 A CA 2.032 54.184 52.037 0.192 0.000 0.623 77 A CB -0.598 18.484 19.000 0.138 0.000 0.818 77 A HN 0.222 nan 8.150 nan 0.000 0.443 78 M N 0.816 120.470 119.600 0.089 0.000 2.084 78 M HA -0.057 4.423 4.480 -0.000 0.000 0.259 78 M C -0.804 175.509 176.300 0.021 0.000 1.072 78 M CA 2.311 57.633 55.300 0.037 0.000 1.107 78 M CB -1.139 31.456 32.600 -0.008 0.000 1.299 78 M HN 0.239 nan 8.290 nan 0.000 0.413 79 P HA -0.167 nan 4.420 nan 0.000 0.217 79 P C 1.760 179.126 177.300 0.111 0.000 1.150 79 P CA 1.412 64.544 63.100 0.053 0.000 0.832 79 P CB -0.571 31.171 31.700 0.068 0.000 0.787 80 F N 1.813 121.791 119.950 0.048 0.000 2.051 80 F HA -0.163 4.364 4.527 -0.000 0.000 0.296 80 F C 2.309 178.010 175.800 -0.164 0.000 1.122 80 F CA 1.717 59.694 58.000 -0.038 0.000 1.201 80 F CB -1.085 37.879 39.000 -0.060 0.000 0.978 80 F HN -0.217 nan 8.300 nan 0.000 0.472 81 Q N -0.103 119.505 119.800 -0.320 0.000 2.226 81 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 81 Q C 2.531 178.301 176.000 -0.383 0.000 0.975 81 Q CA 1.446 56.988 55.803 -0.435 0.000 0.866 81 Q CB -0.904 27.767 28.738 -0.112 0.000 0.915 81 Q HN 0.489 nan 8.270 nan 0.000 0.440 82 S N -0.378 115.157 115.700 -0.275 0.000 2.368 82 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 82 S C 1.745 176.173 174.600 -0.286 0.000 1.029 82 S CA 0.608 58.627 58.200 -0.301 0.000 0.988 82 S CB -0.174 62.883 63.200 -0.237 0.000 0.838 82 S HN 0.452 nan 8.310 nan 0.000 0.462 83 Y N 1.867 121.944 120.300 -0.373 0.000 2.373 83 Y HA 0.065 4.615 4.550 -0.000 0.000 0.293 83 Y C 2.028 177.693 175.900 -0.390 0.000 1.129 83 Y CA 0.694 58.606 58.100 -0.313 0.000 1.226 83 Y CB -0.446 37.887 38.460 -0.212 0.000 1.000 83 Y HN 0.103 nan 8.280 nan 0.000 0.549 84 V N -0.654 118.829 119.914 -0.719 0.000 2.244 84 V HA -0.320 3.800 4.120 -0.000 0.000 0.244 84 V C 2.264 178.108 176.094 -0.415 0.000 1.042 84 V CA 2.502 64.296 62.300 -0.844 0.000 1.006 84 V CB -1.195 29.926 31.823 -1.170 0.000 0.641 84 V HN 0.388 nan 8.190 nan 0.000 0.446 85 T N 0.852 115.193 114.554 -0.354 0.000 2.653 85 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 85 T C 1.876 176.442 174.700 -0.223 0.000 1.035 85 T CA 2.191 64.159 62.100 -0.220 0.000 1.154 85 T CB -0.446 68.249 68.868 -0.289 0.000 0.862 85 T HN 0.320 nan 8.240 nan 0.000 0.441 86 L N 1.759 122.800 121.223 -0.304 0.000 2.017 86 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 86 L C 2.708 179.440 176.870 -0.230 0.000 1.073 86 L CA 2.457 57.137 54.840 -0.266 0.000 0.745 86 L CB -1.401 40.499 42.059 -0.266 0.000 0.894 86 L HN 0.444 nan 8.230 nan 0.000 0.432 87 T N -3.638 110.721 114.554 -0.325 0.000 2.929 87 T HA -0.167 4.183 4.350 -0.000 0.000 0.271 87 T C 1.821 176.470 174.700 -0.085 0.000 1.085 87 T CA 1.327 63.301 62.100 -0.211 0.000 1.125 87 T CB -0.382 68.423 68.868 -0.105 0.000 0.874 87 T HN 0.243 nan 8.240 nan 0.000 0.494 88 M N 0.758 120.322 119.600 -0.060 0.000 2.193 88 M HA 0.257 4.737 4.480 -0.000 0.000 0.265 88 M C 2.364 178.696 176.300 0.053 0.000 1.071 88 M CA 0.955 56.248 55.300 -0.012 0.000 1.140 88 M CB -1.063 31.554 32.600 0.029 0.000 1.369 88 M HN 0.320 nan 8.290 nan 0.000 0.423 89 L N -0.226 121.022 121.223 0.042 0.000 2.046 89 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 89 L C 2.503 179.420 176.870 0.078 0.000 1.077 89 L CA 1.186 56.075 54.840 0.082 0.000 0.747 89 L CB -0.733 41.343 42.059 0.029 0.000 0.896 89 L HN 0.390 nan 8.230 nan 0.000 0.432 90 Q N -0.636 119.174 119.800 0.017 0.000 2.181 90 Q HA -0.181 4.159 4.340 -0.000 0.000 0.205 90 Q C 2.370 178.374 176.000 0.007 0.000 0.980 90 Q CA 1.748 57.563 55.803 0.020 0.000 0.862 90 Q CB -0.099 28.627 28.738 -0.020 0.000 0.905 90 Q HN 0.417 nan 8.270 nan 0.000 0.429 91 S N -0.659 115.018 115.700 -0.038 0.000 2.388 91 S HA -0.054 4.416 4.470 -0.000 0.000 0.223 91 S C 1.622 176.177 174.600 -0.076 0.000 1.034 91 S CA 0.281 58.429 58.200 -0.086 0.000 0.963 91 S CB -0.086 63.016 63.200 -0.164 0.000 0.827 91 S HN 0.415 nan 8.310 nan 0.000 0.481 92 H N 1.451 120.497 119.070 -0.040 0.000 2.421 92 H HA -0.044 4.512 4.556 -0.000 0.000 0.298 92 H C 2.330 177.624 175.328 -0.057 0.000 1.087 92 H CA 1.831 57.845 56.048 -0.056 0.000 1.330 92 H CB -0.266 29.448 29.762 -0.079 0.000 1.388 92 H HN 0.550 nan 8.280 nan 0.000 0.526 93 T N -2.487 112.125 114.554 0.097 0.000 3.054 93 T HA 0.441 4.791 4.350 -0.000 0.000 0.255 93 T C 0.979 175.689 174.700 0.017 0.000 1.035 93 T CA 0.189 62.310 62.100 0.035 0.000 0.941 93 T CB 0.024 68.959 68.868 0.112 0.000 1.026 93 T HN 0.321 nan 8.240 nan 0.000 0.533 94 A N 4.155 126.988 122.820 0.022 0.000 2.587 94 A HA 0.395 4.715 4.320 -0.000 0.000 0.235 94 A C -1.835 175.751 177.584 0.003 0.000 1.044 94 A CA -0.865 51.179 52.037 0.012 0.000 0.754 94 A CB -0.287 18.709 19.000 -0.008 0.000 0.968 94 A HN 0.429 nan 8.150 nan 0.000 0.509 95 P HA 0.305 nan 4.420 nan 0.000 0.271 95 P C -0.181 177.124 177.300 0.008 0.000 1.216 95 P CA 0.215 63.318 63.100 0.006 0.000 0.776 95 P CB 1.349 33.058 31.700 0.015 0.000 0.881 96 T N 1.045 115.605 114.554 0.009 0.000 2.786 96 T HA 0.313 4.663 4.350 -0.000 0.000 0.316 96 T C 0.039 174.751 174.700 0.020 0.000 1.503 96 T CA -0.638 61.471 62.100 0.015 0.000 1.019 96 T CB 0.689 69.567 68.868 0.016 0.000 1.415 96 T HN 0.516 nan 8.240 nan 0.000 0.496 97 N N 0.644 119.358 118.700 0.024 0.000 2.159 97 N HA 0.144 4.884 4.740 -0.000 0.000 0.217 97 N C -0.119 175.411 175.510 0.033 0.000 1.223 97 N CA -0.517 52.549 53.050 0.026 0.000 0.896 97 N CB 0.438 38.938 38.487 0.022 0.000 1.064 97 N HN 0.296 nan 8.380 nan 0.000 0.518 98 K N 1.284 121.707 120.400 0.039 0.000 2.149 98 K HA 0.215 4.535 4.320 -0.000 0.000 0.245 98 K C 0.989 177.624 176.600 0.059 0.000 1.024 98 K CA -0.264 56.053 56.287 0.050 0.000 0.899 98 K CB 1.298 33.831 32.500 0.056 0.000 1.038 98 K HN -0.025 nan 8.250 nan 0.000 0.496 99 K N 0.305 120.745 120.400 0.068 0.000 2.393 99 K HA 0.114 4.434 4.320 -0.000 0.000 0.193 99 K C 0.112 176.779 176.600 0.111 0.000 1.026 99 K CA 0.003 56.336 56.287 0.077 0.000 1.064 99 K CB 0.130 32.665 32.500 0.058 0.000 0.833 99 K HN 0.274 nan 8.250 nan 0.000 0.521 100 L N 0.329 121.618 121.223 0.111 0.000 2.472 100 L HA 0.339 4.679 4.340 -0.000 0.000 0.260 100 L C -1.624 175.302 176.870 0.092 0.000 0.963 100 L CA -0.501 54.424 54.840 0.142 0.000 0.829 100 L CB 2.078 44.221 42.059 0.141 0.000 1.348 100 L HN -0.250 nan 8.230 nan 0.000 0.408 101 K N 4.782 125.227 120.400 0.075 0.000 2.427 101 K HA 0.675 4.995 4.320 -0.000 0.000 0.252 101 K C -1.736 174.852 176.600 -0.020 0.000 0.931 101 K CA -0.557 55.741 56.287 0.019 0.000 0.793 101 K CB 1.543 34.049 32.500 0.010 0.000 1.211 101 K HN 0.630 nan 8.250 nan 0.000 0.426 102 I N 4.785 125.316 120.570 -0.066 0.000 2.389 102 I HA 0.356 4.526 4.170 -0.000 0.000 0.288 102 I C -0.407 175.651 176.117 -0.099 0.000 0.999 102 I CA -0.695 60.532 61.300 -0.121 0.000 1.129 102 I CB 1.785 39.626 38.000 -0.266 0.000 1.288 102 I HN 0.490 nan 8.210 nan 0.000 0.444 103 M N 5.207 124.762 119.600 -0.075 0.000 2.311 103 M HA 0.329 4.809 4.480 -0.000 0.000 0.325 103 M C -0.378 175.909 176.300 -0.021 0.000 1.061 103 M CA -0.532 54.724 55.300 -0.073 0.000 0.957 103 M CB 2.335 34.863 32.600 -0.119 0.000 1.646 103 M HN 0.499 nan 8.290 nan 0.000 0.434 104 E N 4.693 124.884 120.200 -0.015 0.000 2.152 104 E HA 0.258 4.608 4.350 -0.000 0.000 0.285 104 E C -0.620 176.029 176.600 0.082 0.000 1.043 104 E CA -0.199 56.227 56.400 0.044 0.000 0.839 104 E CB 0.594 30.311 29.700 0.028 0.000 1.069 104 E HN 0.502 nan 8.360 nan 0.000 0.399 105 R N 1.049 121.645 120.500 0.160 0.000 3.725 105 R HA -0.173 4.167 4.340 -0.000 0.000 0.547 105 R C -0.590 175.826 176.300 0.193 0.000 0.243 105 R CA 1.003 57.245 56.100 0.237 0.000 1.697 105 R CB -1.559 28.890 30.300 0.248 0.000 1.020 105 R HN 0.863 nan 8.270 nan 0.000 0.560 106 S N -1.079 114.778 115.700 0.263 0.000 2.973 106 S HA 0.568 5.038 4.470 -0.000 0.000 0.317 106 S C 0.771 175.454 174.600 0.138 0.000 1.196 106 S CA -0.463 57.902 58.200 0.276 0.000 0.894 106 S CB 1.272 64.789 63.200 0.528 0.000 1.292 106 S HN 0.710 nan 8.310 nan 0.000 0.614 107 I N -0.083 120.466 120.570 -0.035 0.000 3.030 107 I HA 0.180 4.350 4.170 -0.000 0.000 0.270 107 I C 1.154 176.932 176.117 -0.565 0.000 1.211 107 I CA 0.358 61.472 61.300 -0.310 0.000 1.479 107 I CB -0.158 37.592 38.000 -0.416 0.000 1.105 107 I HN 0.621 nan 8.210 nan 0.000 0.447 108 F N 0.835 120.658 119.950 -0.211 0.000 2.163 108 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 108 F C 2.895 178.220 175.800 -0.792 0.000 1.094 108 F CA 1.256 58.931 58.000 -0.542 0.000 1.290 108 F CB -0.872 38.091 39.000 -0.061 0.000 1.017 108 F HN 0.129 nan 8.300 nan 0.000 0.483 109 S N 0.613 116.203 115.700 -0.184 0.000 2.387 109 S HA -0.084 4.386 4.470 -0.000 0.000 0.226 109 S C 2.229 176.814 174.600 -0.025 0.000 1.026 109 S CA 0.620 58.722 58.200 -0.163 0.000 0.972 109 S CB -0.975 62.461 63.200 0.394 0.000 0.814 109 S HN 0.263 nan 8.310 nan 0.000 0.477 110 A N 2.544 125.370 122.820 0.010 0.000 1.908 110 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 110 A C 2.335 179.852 177.584 -0.112 0.000 1.181 110 A CA 1.663 53.732 52.037 0.053 0.000 0.627 110 A CB -0.732 18.231 19.000 -0.062 0.000 0.818 110 A HN 0.601 nan 8.150 nan 0.000 0.445 111 R N -1.609 118.572 120.500 -0.532 0.000 2.056 111 R HA -0.086 4.254 4.340 -0.000 0.000 0.227 111 R C 2.047 178.034 176.300 -0.522 0.000 1.149 111 R CA 1.629 57.221 56.100 -0.846 0.000 0.937 111 R CB -0.518 28.733 30.300 -1.749 0.000 0.835 111 R HN 0.604 nan 8.270 nan 0.000 0.430 112 Y N -0.355 119.640 120.300 -0.508 0.000 2.352 112 Y HA -0.231 4.319 4.550 -0.000 0.000 0.292 112 Y C 2.354 178.021 175.900 -0.388 0.000 1.136 112 Y CA 0.406 58.200 58.100 -0.510 0.000 1.227 112 Y CB 0.060 37.961 38.460 -0.931 0.000 0.991 112 Y HN 0.218 nan 8.280 nan 0.000 0.545 113 C N -1.554 117.595 119.300 -0.251 0.000 3.162 113 C HA 0.082 4.542 4.460 -0.000 0.000 0.253 113 C C 2.322 177.175 174.990 -0.228 0.000 1.906 113 C CA -0.329 58.506 59.018 -0.305 0.000 1.580 113 C CB -1.173 26.227 27.740 -0.567 0.000 1.529 113 C HN 0.361 nan 8.230 nan 0.000 0.769 114 F N 1.616 121.563 119.950 -0.005 0.000 2.046 114 F HA -0.177 4.350 4.527 -0.000 0.000 0.297 114 F C 2.469 178.312 175.800 0.072 0.000 1.123 114 F CA 1.747 59.783 58.000 0.060 0.000 1.199 114 F CB -1.376 37.680 39.000 0.093 0.000 0.972 114 F HN -0.018 nan 8.300 nan 0.000 0.474 115 V N 0.071 120.135 119.914 0.250 0.000 2.332 115 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 115 V C 2.401 178.630 176.094 0.224 0.000 1.055 115 V CA 2.283 64.722 62.300 0.232 0.000 1.038 115 V CB -0.590 31.371 31.823 0.229 0.000 0.651 115 V HN 0.289 nan 8.190 nan 0.000 0.450 116 E N 0.645 120.931 120.200 0.145 0.000 2.110 116 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 116 E C 2.043 178.656 176.600 0.022 0.000 0.988 116 E CA 1.936 58.387 56.400 0.086 0.000 0.804 116 E CB -0.555 29.170 29.700 0.041 0.000 0.745 116 E HN 0.683 nan 8.360 nan 0.000 0.458 117 N N -0.843 117.875 118.700 0.030 0.000 2.106 117 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 117 N C 1.811 177.376 175.510 0.092 0.000 1.029 117 N CA 1.254 54.320 53.050 0.028 0.000 0.848 117 N CB -0.100 38.373 38.487 -0.024 0.000 1.007 117 N HN 0.235 nan 8.380 nan 0.000 0.423 118 M N 0.415 120.106 119.600 0.152 0.000 2.446 118 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 118 M C 2.231 178.588 176.300 0.094 0.000 1.066 118 M CA 0.901 56.301 55.300 0.168 0.000 1.087 118 M CB -0.014 32.711 32.600 0.208 0.000 1.406 118 M HN 0.165 nan 8.290 nan 0.000 0.459 119 R N 0.453 120.967 120.500 0.023 0.000 2.062 119 R HA -0.068 4.272 4.340 -0.000 0.000 0.226 119 R C 2.133 178.377 176.300 -0.093 0.000 1.125 119 R CA 1.253 57.282 56.100 -0.118 0.000 0.966 119 R CB 0.047 30.059 30.300 -0.481 0.000 0.861 119 R HN 0.295 nan 8.270 nan 0.000 0.433 120 R N 0.718 121.179 120.500 -0.065 0.000 2.073 120 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 120 R C 1.805 178.111 176.300 0.011 0.000 1.134 120 R CA 1.923 58.003 56.100 -0.033 0.000 0.952 120 R CB -0.615 29.673 30.300 -0.019 0.000 0.850 120 R HN 0.576 nan 8.270 nan 0.000 0.433 121 N N -0.007 118.724 118.700 0.052 0.000 2.501 121 N HA -0.009 4.731 4.740 -0.000 0.000 0.195 121 N C 0.723 176.272 175.510 0.065 0.000 1.213 121 N CA 0.362 53.459 53.050 0.078 0.000 0.864 121 N CB 0.386 38.958 38.487 0.141 0.000 0.999 121 N HN 0.261 nan 8.380 nan 0.000 0.454 122 G N -0.007 108.818 108.800 0.041 0.000 2.175 122 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.265 122 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.265 122 G C 0.964 175.896 174.900 0.052 0.000 0.979 122 G CA 0.589 45.710 45.100 0.036 0.000 0.663 122 G HN 0.422 nan 8.290 nan 0.000 0.533 123 S N -0.755 114.991 115.700 0.076 0.000 2.368 123 S HA 0.097 4.567 4.470 -0.000 0.000 0.225 123 S C 1.141 175.790 174.600 0.082 0.000 1.030 123 S CA 0.861 59.113 58.200 0.086 0.000 0.999 123 S CB -0.002 63.270 63.200 0.120 0.000 0.844 123 S HN 0.483 nan 8.310 nan 0.000 0.459 124 L N 2.176 123.454 121.223 0.092 0.000 2.280 124 L HA 0.325 4.665 4.340 -0.000 0.000 0.287 124 L C 0.035 176.959 176.870 0.089 0.000 1.023 124 L CA -0.452 54.451 54.840 0.105 0.000 0.819 124 L CB 1.350 43.508 42.059 0.166 0.000 1.212 124 L HN 0.146 nan 8.230 nan 0.000 0.420 125 E N 1.635 121.878 120.200 0.071 0.000 2.408 125 E HA -0.076 4.274 4.350 -0.000 0.000 0.259 125 E C 0.340 176.997 176.600 0.097 0.000 1.110 125 E CA -0.257 56.178 56.400 0.059 0.000 0.929 125 E CB 0.905 30.628 29.700 0.038 0.000 0.971 125 E HN 0.437 nan 8.360 nan 0.000 0.438 126 Q N 1.853 121.702 119.800 0.081 0.000 2.118 126 Q HA -0.214 4.126 4.340 -0.000 0.000 0.211 126 Q C 1.935 178.021 176.000 0.142 0.000 0.998 126 Q CA 2.477 58.352 55.803 0.120 0.000 0.872 126 Q CB -0.824 27.959 28.738 0.074 0.000 0.925 126 Q HN 0.807 nan 8.270 nan 0.000 0.414 127 G N -0.292 108.557 108.800 0.082 0.000 2.476 127 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 127 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 127 G C 1.322 176.257 174.900 0.057 0.000 1.164 127 G CA 1.337 46.471 45.100 0.056 0.000 0.768 127 G HN 0.432 nan 8.290 nan 0.000 0.560 128 M N -0.952 118.689 119.600 0.069 0.000 2.200 128 M HA 0.071 4.551 4.480 -0.000 0.000 0.265 128 M C 2.345 178.694 176.300 0.082 0.000 1.066 128 M CA 1.046 56.381 55.300 0.058 0.000 1.127 128 M CB -0.338 32.293 32.600 0.052 0.000 1.379 128 M HN 0.331 nan 8.290 nan 0.000 0.420 129 Y N 1.717 122.038 120.300 0.035 0.000 2.181 129 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 129 Y C 2.050 177.985 175.900 0.059 0.000 1.146 129 Y CA 1.580 59.712 58.100 0.054 0.000 1.164 129 Y CB -0.375 38.117 38.460 0.053 0.000 0.982 129 Y HN 0.231 nan 8.280 nan 0.000 0.515 130 N N -0.413 118.239 118.700 -0.080 0.000 2.166 130 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 130 N C 1.745 177.168 175.510 -0.145 0.000 1.019 130 N CA 1.886 54.850 53.050 -0.144 0.000 0.856 130 N CB -0.701 37.786 38.487 -0.000 0.000 0.993 130 N HN 0.402 nan 8.380 nan 0.000 0.426 131 T N 2.213 116.722 114.554 -0.075 0.000 2.674 131 T HA -0.019 4.331 4.350 -0.000 0.000 0.265 131 T C 2.178 176.877 174.700 -0.002 0.000 1.039 131 T CA 0.730 62.814 62.100 -0.027 0.000 1.150 131 T CB -0.342 68.543 68.868 0.029 0.000 0.864 131 T HN 0.133 nan 8.240 nan 0.000 0.427 132 L N 0.772 121.955 121.223 -0.068 0.000 2.042 132 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 132 L C 2.965 179.725 176.870 -0.183 0.000 1.076 132 L CA 1.213 55.960 54.840 -0.154 0.000 0.749 132 L CB -0.572 41.414 42.059 -0.121 0.000 0.893 132 L HN 0.170 nan 8.230 nan 0.000 0.432 133 E N 0.092 120.178 120.200 -0.190 0.000 2.031 133 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 133 E C 2.148 178.740 176.600 -0.015 0.000 0.994 133 E CA 1.052 57.406 56.400 -0.078 0.000 0.800 133 E CB -0.165 29.359 29.700 -0.292 0.000 0.752 133 E HN 0.415 nan 8.360 nan 0.000 0.447 134 E N -0.287 119.860 120.200 -0.088 0.000 2.130 134 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 134 E C 2.052 178.579 176.600 -0.122 0.000 0.998 134 E CA 0.765 57.095 56.400 -0.115 0.000 0.806 134 E CB -0.514 29.066 29.700 -0.200 0.000 0.738 134 E HN 0.413 nan 8.360 nan 0.000 0.459 135 W N 0.239 121.439 121.300 -0.167 0.000 2.358 135 W HA -0.168 4.492 4.660 -0.000 0.000 0.303 135 W C 2.221 178.672 176.519 -0.113 0.000 1.208 135 W CA 1.039 58.277 57.345 -0.178 0.000 1.274 135 W CB -0.627 28.620 29.460 -0.354 0.000 1.138 135 W HN 0.168 nan 8.180 nan 0.000 0.515 136 Y N 0.195 120.594 120.300 0.164 0.000 2.224 136 Y HA -0.234 4.316 4.550 -0.000 0.000 0.289 136 Y C 2.298 178.227 175.900 0.048 0.000 1.146 136 Y CA 1.317 59.447 58.100 0.049 0.000 1.182 136 Y CB -0.441 37.981 38.460 -0.063 0.000 0.983 136 Y HN -0.146 nan 8.280 nan 0.000 0.524 137 K N -0.689 119.826 120.400 0.192 0.000 2.148 137 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 137 K C 1.810 178.488 176.600 0.131 0.000 1.050 137 K CA 1.467 57.831 56.287 0.128 0.000 0.942 137 K CB -0.331 32.218 32.500 0.083 0.000 0.724 137 K HN 0.250 nan 8.250 nan 0.000 0.446 138 F N 1.766 121.703 119.950 -0.022 0.000 2.187 138 F HA -0.030 4.497 4.527 -0.000 0.000 0.295 138 F C 1.827 177.644 175.800 0.027 0.000 1.091 138 F CA 0.880 58.852 58.000 -0.048 0.000 1.308 138 F CB -0.097 38.795 39.000 -0.180 0.000 1.030 138 F HN -0.159 nan 8.300 nan 0.000 0.487 139 I N 1.176 121.790 120.570 0.074 0.000 2.208 139 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 139 I C 2.204 178.281 176.117 -0.066 0.000 1.097 139 I CA 1.931 63.231 61.300 -0.001 0.000 1.363 139 I CB -0.816 37.268 38.000 0.140 0.000 1.051 139 I HN 0.301 nan 8.210 nan 0.000 0.413 140 E N 1.220 121.418 120.200 -0.004 0.000 2.515 140 E HA -0.169 4.181 4.350 -0.000 0.000 0.201 140 E C 0.819 177.403 176.600 -0.026 0.000 1.071 140 E CA 0.782 57.191 56.400 0.015 0.000 0.880 140 E CB -0.164 29.578 29.700 0.070 0.000 0.828 140 E HN 0.626 nan 8.360 nan 0.000 0.540 141 E N -0.341 119.781 120.200 -0.129 0.000 2.676 141 E HA 0.169 4.519 4.350 -0.000 0.000 0.225 141 E C 0.410 176.867 176.600 -0.238 0.000 0.944 141 E CA -0.026 56.286 56.400 -0.147 0.000 1.156 141 E CB 1.106 30.728 29.700 -0.130 0.000 1.117 141 E HN 0.103 nan 8.360 nan 0.000 0.523 142 S N -0.024 115.489 115.700 -0.311 0.000 2.727 142 S HA 0.295 4.765 4.470 -0.000 0.000 0.249 142 S C 0.518 175.080 174.600 -0.063 0.000 1.079 142 S CA -0.082 57.938 58.200 -0.299 0.000 0.912 142 S CB 1.250 64.035 63.200 -0.690 0.000 0.861 142 S HN 0.035 nan 8.310 nan 0.000 0.484 143 I N 2.088 122.643 120.570 -0.025 0.000 2.474 143 I HA 0.319 4.489 4.170 -0.000 0.000 0.294 143 I C -0.239 175.944 176.117 0.110 0.000 1.005 143 I CA -0.607 60.759 61.300 0.109 0.000 1.113 143 I CB 1.533 39.601 38.000 0.113 0.000 1.289 143 I HN 0.264 nan 8.210 nan 0.000 0.436 144 H N 6.050 125.128 119.070 0.014 0.000 2.620 144 H HA 0.439 4.995 4.556 -0.000 0.000 0.313 144 H C -1.350 173.963 175.328 -0.025 0.000 1.075 144 H CA -0.617 55.423 56.048 -0.013 0.000 1.397 144 H CB 1.220 30.966 29.762 -0.027 0.000 1.446 144 H HN 0.330 nan 8.280 nan 0.000 0.493 145 V N 5.819 125.564 119.914 -0.281 0.000 2.326 145 V HA 0.038 4.158 4.120 -0.000 0.000 0.281 145 V C 0.046 175.937 176.094 -0.339 0.000 1.015 145 V CA -0.902 61.183 62.300 -0.357 0.000 0.823 145 V CB 0.996 32.612 31.823 -0.344 0.000 1.009 145 V HN 0.743 nan 8.190 nan 0.000 0.436 146 Q N 3.349 122.916 119.800 -0.389 0.000 2.271 146 Q HA 0.500 4.840 4.340 -0.000 0.000 0.273 146 Q C 0.197 176.175 176.000 -0.037 0.000 1.051 146 Q CA 0.557 56.224 55.803 -0.226 0.000 0.901 146 Q CB 1.062 29.707 28.738 -0.156 0.000 1.174 146 Q HN 0.983 nan 8.270 nan 0.000 0.385 147 A N 4.888 127.678 122.820 -0.050 0.000 3.216 147 A HA 0.262 4.582 4.320 -0.000 0.000 0.321 147 A C -0.222 177.270 177.584 -0.154 0.000 1.042 147 A CA -0.623 51.379 52.037 -0.059 0.000 0.838 147 A CB 0.354 19.296 19.000 -0.096 0.000 1.136 147 A HN 0.827 nan 8.150 nan 0.000 0.483 148 D N 0.078 120.303 120.400 -0.291 0.000 2.091 148 D HA 0.041 4.681 4.640 -0.000 0.000 0.199 148 D C 0.337 176.445 176.300 -0.319 0.000 0.980 148 D CA 1.342 55.069 54.000 -0.456 0.000 0.831 148 D CB 0.286 40.331 40.800 -1.259 0.000 0.987 148 D HN 0.465 nan 8.370 nan 0.000 0.460 149 L N -0.000 121.041 121.223 -0.302 0.000 2.409 149 L HA 0.457 4.797 4.340 -0.000 0.000 0.262 149 L C -1.629 175.200 176.870 -0.067 0.000 0.992 149 L CA -0.614 54.159 54.840 -0.111 0.000 0.817 149 L CB 2.378 44.443 42.059 0.009 0.000 1.350 149 L HN -0.169 nan 8.230 nan 0.000 0.411 150 I N 5.457 125.998 120.570 -0.048 0.000 2.439 150 I HA 0.391 4.561 4.170 -0.000 0.000 0.283 150 I C -0.681 175.429 176.117 -0.012 0.000 1.023 150 I CA -0.381 60.895 61.300 -0.041 0.000 1.100 150 I CB 1.694 39.620 38.000 -0.123 0.000 1.238 150 I HN 0.462 nan 8.210 nan 0.000 0.445 151 I N 6.693 127.279 120.570 0.025 0.000 2.281 151 I HA 0.073 4.243 4.170 -0.000 0.000 0.293 151 I C -0.600 175.548 176.117 0.052 0.000 1.085 151 I CA -0.519 60.799 61.300 0.031 0.000 1.257 151 I CB 0.211 38.236 38.000 0.042 0.000 1.430 151 I HN 0.474 nan 8.210 nan 0.000 0.489 152 Y N 7.969 128.200 120.300 -0.116 0.000 2.556 152 Y HA 0.273 4.823 4.550 -0.000 0.000 0.352 152 Y C 0.140 175.967 175.900 -0.122 0.000 1.006 152 Y CA -1.183 56.843 58.100 -0.124 0.000 1.277 152 Y CB 0.330 38.691 38.460 -0.164 0.000 1.136 152 Y HN 0.400 nan 8.280 nan 0.000 0.523 153 L N 7.776 128.949 121.223 -0.083 0.000 2.416 153 L HA 0.203 4.543 4.340 -0.000 0.000 0.243 153 L C 0.932 177.572 176.870 -0.383 0.000 1.373 153 L CA 0.008 54.697 54.840 -0.253 0.000 1.227 153 L CB -0.538 41.408 42.059 -0.189 0.000 1.428 153 L HN 0.485 nan 8.230 nan 0.000 0.425 154 R N 1.403 121.402 120.500 -0.835 0.000 2.585 154 R HA 0.127 4.467 4.340 -0.000 0.000 0.275 154 R C 0.482 176.596 176.300 -0.310 0.000 1.018 154 R CA 0.754 56.329 56.100 -0.875 0.000 1.072 154 R CB 0.651 30.296 30.300 -1.092 0.000 0.953 154 R HN 0.594 nan 8.270 nan 0.000 0.419 155 T N -0.415 114.071 114.554 -0.114 0.000 2.565 155 T HA 0.469 4.819 4.350 -0.000 0.000 0.253 155 T C -0.598 174.063 174.700 -0.064 0.000 0.868 155 T CA -0.301 61.760 62.100 -0.065 0.000 1.213 155 T CB 0.979 69.820 68.868 -0.045 0.000 1.518 155 T HN 0.571 nan 8.240 nan 0.000 0.474 156 S N 0.014 115.636 115.700 -0.130 0.000 2.541 156 S HA 0.602 5.072 4.470 -0.000 0.000 0.280 156 S C -2.533 171.934 174.600 -0.223 0.000 1.112 156 S CA -1.283 56.749 58.200 -0.280 0.000 0.925 156 S CB 1.701 64.803 63.200 -0.162 0.000 1.067 156 S HN 0.408 nan 8.310 nan 0.000 0.479 157 P HA -0.180 nan 4.420 nan 0.000 0.218 157 P C 0.909 178.210 177.300 0.002 0.000 1.154 157 P CA 1.609 64.643 63.100 -0.110 0.000 0.872 157 P CB 0.095 31.725 31.700 -0.116 0.000 0.790 158 E N -1.029 119.150 120.200 -0.035 0.000 2.047 158 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 158 E C 2.059 178.708 176.600 0.081 0.000 0.987 158 E CA 0.832 57.241 56.400 0.015 0.000 0.799 158 E CB -1.357 28.325 29.700 -0.031 0.000 0.752 158 E HN 0.033 nan 8.360 nan 0.000 0.449 159 V N 0.979 120.909 119.914 0.027 0.000 2.427 159 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 159 V C 2.164 178.291 176.094 0.054 0.000 1.051 159 V CA 1.732 64.052 62.300 0.033 0.000 1.048 159 V CB -0.787 31.035 31.823 -0.002 0.000 0.666 159 V HN 0.330 nan 8.190 nan 0.000 0.456 160 A N -1.103 121.751 122.820 0.056 0.000 1.930 160 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 160 A C 2.135 179.782 177.584 0.106 0.000 1.175 160 A CA 1.751 53.831 52.037 0.072 0.000 0.627 160 A CB -0.698 18.346 19.000 0.073 0.000 0.815 160 A HN 0.614 nan 8.150 nan 0.000 0.443 161 Y N 0.877 121.188 120.300 0.017 0.000 2.181 161 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 161 Y C 2.280 178.192 175.900 0.020 0.000 1.146 161 Y CA 2.238 60.353 58.100 0.026 0.000 1.164 161 Y CB -0.219 38.252 38.460 0.020 0.000 0.982 161 Y HN 0.479 nan 8.280 nan 0.000 0.515 162 E N -0.353 119.927 120.200 0.134 0.000 2.051 162 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 162 E C 2.336 178.925 176.600 -0.019 0.000 0.991 162 E CA 1.228 57.660 56.400 0.053 0.000 0.799 162 E CB -0.170 29.578 29.700 0.079 0.000 0.748 162 E HN 0.460 nan 8.360 nan 0.000 0.449 163 R N 0.477 120.975 120.500 -0.003 0.000 2.083 163 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 163 R C 2.466 178.743 176.300 -0.039 0.000 1.137 163 R CA 1.227 57.322 56.100 -0.008 0.000 0.951 163 R CB -0.481 29.828 30.300 0.014 0.000 0.851 163 R HN 0.238 nan 8.270 nan 0.000 0.434 164 I N 0.090 120.620 120.570 -0.067 0.000 2.423 164 I HA -0.272 3.898 4.170 -0.000 0.000 0.254 164 I C 2.579 178.606 176.117 -0.150 0.000 1.151 164 I CA 1.249 62.491 61.300 -0.098 0.000 1.421 164 I CB -0.204 37.724 38.000 -0.119 0.000 1.079 164 I HN 0.126 nan 8.210 nan 0.000 0.431 165 R N 0.048 120.427 120.500 -0.202 0.000 2.173 165 R HA -0.041 4.299 4.340 -0.000 0.000 0.208 165 R C 2.313 178.558 176.300 -0.093 0.000 1.035 165 R CA 0.505 56.491 56.100 -0.189 0.000 1.004 165 R CB 0.196 30.342 30.300 -0.258 0.000 0.917 165 R HN 0.247 nan 8.270 nan 0.000 0.462 166 Q N 0.268 120.030 119.800 -0.063 0.000 2.123 166 Q HA -0.022 4.318 4.340 -0.000 0.000 0.199 166 Q C 0.766 176.750 176.000 -0.027 0.000 0.966 166 Q CA 1.036 56.820 55.803 -0.031 0.000 0.845 166 Q CB 0.039 28.769 28.738 -0.014 0.000 0.907 166 Q HN 0.273 nan 8.270 nan 0.000 0.439 167 R N -0.118 120.364 120.500 -0.031 0.000 3.141 167 R HA 0.300 4.640 4.340 -0.000 0.000 0.244 167 R C 0.073 176.356 176.300 -0.028 0.000 1.161 167 R CA 0.601 56.688 56.100 -0.022 0.000 1.091 167 R CB 0.124 30.414 30.300 -0.018 0.000 0.957 167 R HN 0.058 nan 8.270 nan 0.000 0.512 168 A N 0.741 123.547 122.820 -0.023 0.000 3.410 168 A HA 0.245 4.565 4.320 -0.000 0.000 0.276 168 A C -0.052 177.517 177.584 -0.025 0.000 0.995 168 A CA -0.567 51.454 52.037 -0.025 0.000 0.934 168 A CB 0.311 19.300 19.000 -0.018 0.000 1.191 168 A HN 0.351 nan 8.150 nan 0.000 0.511 169 R N -0.009 120.471 120.500 -0.032 0.000 1.575 169 R HA 0.587 4.927 4.340 -0.000 0.000 0.094 169 R C 1.198 177.475 176.300 -0.038 0.000 0.590 169 R CA 0.667 56.749 56.100 -0.029 0.000 1.957 169 R CB -0.026 30.256 30.300 -0.030 0.000 0.778 169 R HN 0.600 nan 8.270 nan 0.000 0.730 170 S N -1.837 113.833 115.700 -0.049 0.000 4.738 170 S HA 0.028 4.498 4.470 -0.000 0.000 0.176 170 S C 1.067 175.617 174.600 -0.084 0.000 1.108 170 S CA 0.211 58.377 58.200 -0.056 0.000 1.277 170 S CB -0.432 62.748 63.200 -0.033 0.000 1.680 170 S HN 0.456 nan 8.310 nan 0.000 0.502 171 E N 1.716 121.876 120.200 -0.067 0.000 2.028 171 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 171 E C 1.914 178.297 176.600 -0.362 0.000 0.984 171 E CA 1.498 57.846 56.400 -0.087 0.000 0.800 171 E CB -0.150 29.592 29.700 0.071 0.000 0.758 171 E HN 0.817 nan 8.360 nan 0.000 0.448 172 E N 0.946 120.971 120.200 -0.291 0.000 2.190 172 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 172 E C 0.948 177.375 176.600 -0.288 0.000 0.978 172 E CA 0.708 56.853 56.400 -0.426 0.000 0.839 172 E CB -0.024 29.629 29.700 -0.077 0.000 0.787 172 E HN 0.052 nan 8.360 nan 0.000 0.473 173 S N 0.321 115.913 115.700 -0.181 0.000 4.053 173 S HA 0.205 4.675 4.470 -0.000 0.000 0.184 173 S C 0.240 174.741 174.600 -0.164 0.000 1.324 173 S CA -0.391 57.718 58.200 -0.152 0.000 0.956 173 S CB -0.168 62.968 63.200 -0.107 0.000 1.503 173 S HN 0.418 nan 8.310 nan 0.000 0.440 174 C N 1.102 120.285 119.300 -0.195 0.000 4.005 174 C HA 0.228 4.688 4.460 -0.000 0.000 0.365 174 C C -0.085 174.819 174.990 -0.143 0.000 2.952 174 C CA 0.042 58.968 59.018 -0.152 0.000 1.581 174 C CB -1.122 26.529 27.740 -0.147 0.000 2.863 174 C HN 0.773 nan 8.230 nan 0.000 0.340 175 V N 0.230 120.066 119.914 -0.129 0.000 2.539 175 V HA 0.740 4.860 4.120 -0.000 0.000 0.292 175 V C -2.418 173.757 176.094 0.135 0.000 1.045 175 V CA -1.747 60.519 62.300 -0.057 0.000 0.945 175 V CB 0.592 32.404 31.823 -0.019 0.000 0.993 175 V HN 0.224 nan 8.190 nan 0.000 0.464 176 P HA 0.185 nan 4.420 nan 0.000 0.271 176 P C 0.668 178.150 177.300 0.302 0.000 1.218 176 P CA -0.428 62.807 63.100 0.225 0.000 0.780 176 P CB 0.831 32.617 31.700 0.144 0.000 0.901 177 L N 3.823 125.163 121.223 0.194 0.000 2.043 177 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 177 L C 2.085 179.015 176.870 0.100 0.000 1.075 177 L CA 2.047 56.906 54.840 0.031 0.000 0.752 177 L CB -0.926 40.916 42.059 -0.361 0.000 0.891 177 L HN 0.278 nan 8.230 nan 0.000 0.432 178 K N -1.784 118.674 120.400 0.098 0.000 2.113 178 K HA -0.294 4.026 4.320 -0.000 0.000 0.208 178 K C 2.168 178.876 176.600 0.181 0.000 1.047 178 K CA 1.977 58.330 56.287 0.111 0.000 0.928 178 K CB -0.546 32.015 32.500 0.101 0.000 0.716 178 K HN 0.482 nan 8.250 nan 0.000 0.446 179 Y N 1.016 121.380 120.300 0.107 0.000 2.114 179 Y HA -0.188 4.362 4.550 -0.000 0.000 0.284 179 Y C 1.608 177.595 175.900 0.145 0.000 1.143 179 Y CA 1.783 59.964 58.100 0.134 0.000 1.135 179 Y CB -0.277 38.282 38.460 0.164 0.000 0.980 179 Y HN 0.004 nan 8.280 nan 0.000 0.499 180 L N -0.073 121.283 121.223 0.221 0.000 2.191 180 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 180 L C 2.378 179.300 176.870 0.088 0.000 1.103 180 L CA 1.464 56.383 54.840 0.132 0.000 0.769 180 L CB -0.547 41.647 42.059 0.224 0.000 0.908 180 L HN 0.362 nan 8.230 nan 0.000 0.438 181 Q N -0.245 119.607 119.800 0.087 0.000 2.083 181 Q HA -0.183 4.157 4.340 -0.000 0.000 0.198 181 Q C 2.070 178.128 176.000 0.097 0.000 0.969 181 Q CA 1.258 57.115 55.803 0.090 0.000 0.838 181 Q CB -0.019 28.754 28.738 0.059 0.000 0.900 181 Q HN 0.535 nan 8.270 nan 0.000 0.436 182 E N 0.810 121.031 120.200 0.035 0.000 2.077 182 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 182 E C 1.972 178.550 176.600 -0.038 0.000 0.989 182 E CA 0.819 57.218 56.400 -0.002 0.000 0.800 182 E CB -0.037 29.648 29.700 -0.025 0.000 0.746 182 E HN 0.272 nan 8.360 nan 0.000 0.452 183 L N 0.170 121.323 121.223 -0.117 0.000 2.141 183 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 183 L C 2.519 179.456 176.870 0.112 0.000 1.094 183 L CA 1.137 55.909 54.840 -0.114 0.000 0.763 183 L CB -0.357 41.557 42.059 -0.242 0.000 0.908 183 L HN 0.245 nan 8.230 nan 0.000 0.437 184 H N 0.021 119.114 119.070 0.038 0.000 2.363 184 H HA -0.122 4.434 4.556 -0.000 0.000 0.301 184 H C 2.188 177.595 175.328 0.132 0.000 1.074 184 H CA 1.396 57.498 56.048 0.090 0.000 1.354 184 H CB 0.301 30.098 29.762 0.058 0.000 1.397 184 H HN 0.112 nan 8.280 nan 0.000 0.516 185 E N 0.691 120.943 120.200 0.086 0.000 2.038 185 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 185 E C 2.560 179.176 176.600 0.027 0.000 1.000 185 E CA 1.213 57.645 56.400 0.053 0.000 0.803 185 E CB -0.519 29.228 29.700 0.078 0.000 0.750 185 E HN 0.516 nan 8.360 nan 0.000 0.448 186 L N -0.045 121.191 121.223 0.022 0.000 2.042 186 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 186 L C 2.513 179.401 176.870 0.029 0.000 1.076 186 L CA 1.374 56.216 54.840 0.004 0.000 0.749 186 L CB -0.558 41.467 42.059 -0.058 0.000 0.893 186 L HN 0.176 nan 8.230 nan 0.000 0.432 187 H N -0.405 118.646 119.070 -0.031 0.000 2.353 187 H HA -0.136 4.420 4.556 -0.000 0.000 0.300 187 H C 2.351 177.538 175.328 -0.235 0.000 1.090 187 H CA 1.459 57.471 56.048 -0.060 0.000 1.327 187 H CB 0.164 29.856 29.762 -0.116 0.000 1.383 187 H HN 0.237 nan 8.280 nan 0.000 0.508 188 E N 0.397 120.538 120.200 -0.099 0.000 2.051 188 E HA -0.149 4.200 4.350 -0.000 0.000 0.192 188 E C 1.570 178.108 176.600 -0.103 0.000 0.991 188 E CA 1.310 57.612 56.400 -0.163 0.000 0.799 188 E CB -0.180 29.427 29.700 -0.154 0.000 0.748 188 E HN 0.575 nan 8.360 nan 0.000 0.449 189 D N -0.601 119.841 120.400 0.069 0.000 2.264 189 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 189 D C 1.464 177.814 176.300 0.083 0.000 0.966 189 D CA 0.571 54.652 54.000 0.135 0.000 0.864 189 D CB -0.177 40.686 40.800 0.104 0.000 0.933 189 D HN 0.284 nan 8.370 nan 0.000 0.499 190 W N 0.164 121.352 121.300 -0.187 0.000 2.630 190 W HA 0.232 4.892 4.660 -0.000 0.000 0.275 190 W C 0.976 177.338 176.519 -0.262 0.000 1.192 190 W CA 0.385 57.577 57.345 -0.255 0.000 1.410 190 W CB -0.186 29.102 29.460 -0.286 0.000 1.075 190 W HN -0.144 nan 8.180 nan 0.000 0.581 191 L N 0.683 121.536 121.223 -0.616 0.000 2.640 191 L HA 0.097 4.437 4.340 -0.000 0.000 0.230 191 L C 1.198 177.827 176.870 -0.402 0.000 1.123 191 L CA -0.170 54.199 54.840 -0.785 0.000 0.900 191 L CB 0.072 41.399 42.059 -1.220 0.000 1.146 191 L HN -0.010 nan 8.230 nan 0.000 0.484 192 I N -1.978 118.413 120.570 -0.299 0.000 3.685 192 I HA 0.045 4.215 4.170 -0.000 0.000 0.258 192 I C 1.538 177.525 176.117 -0.216 0.000 1.135 192 I CA 0.281 61.425 61.300 -0.259 0.000 1.436 192 I CB -0.587 37.196 38.000 -0.362 0.000 1.670 192 I HN 0.117 nan 8.210 nan 0.000 0.424 193 H N 2.444 121.487 119.070 -0.045 0.000 2.611 193 H HA 0.280 4.836 4.556 -0.000 0.000 0.283 193 H C 0.432 175.736 175.328 -0.040 0.000 1.075 193 H CA 0.445 56.474 56.048 -0.032 0.000 1.184 193 H CB 0.158 29.907 29.762 -0.021 0.000 1.294 193 H HN 0.457 nan 8.280 nan 0.000 0.619 201 K N 0.740 121.105 120.400 -0.059 0.000 2.185 201 K HA 0.649 4.969 4.320 -0.000 0.000 0.271 201 K C -0.759 175.799 176.600 -0.070 0.000 1.013 201 K CA -0.357 55.897 56.287 -0.054 0.000 0.943 201 K CB 1.392 33.883 32.500 -0.016 0.000 0.998 201 K HN 0.511 nan 8.250 nan 0.000 0.468 202 V N 3.600 123.465 119.914 -0.082 0.000 2.435 202 V HA 0.184 4.304 4.120 -0.000 0.000 0.290 202 V C -0.538 175.539 176.094 -0.029 0.000 1.030 202 V CA -0.898 61.351 62.300 -0.085 0.000 0.881 202 V CB 1.294 33.029 31.823 -0.146 0.000 0.983 202 V HN 0.512 nan 8.190 nan 0.000 0.445 203 L N 6.490 127.711 121.223 -0.004 0.000 2.288 203 L HA 0.412 4.752 4.340 -0.000 0.000 0.283 203 L C 0.007 176.881 176.870 0.005 0.000 1.072 203 L CA 0.211 55.058 54.840 0.011 0.000 0.862 203 L CB 1.108 43.188 42.059 0.034 0.000 1.245 203 L HN 0.514 nan 8.230 nan 0.000 0.432 204 V N 6.791 126.700 119.914 -0.010 0.000 2.341 204 V HA 0.062 4.182 4.120 -0.000 0.000 0.248 204 V C 0.604 176.636 176.094 -0.103 0.000 1.107 204 V CA -0.060 62.203 62.300 -0.062 0.000 1.069 204 V CB -0.327 31.460 31.823 -0.060 0.000 1.177 204 V HN 0.482 nan 8.190 nan 0.000 0.492 205 L N 4.134 125.279 121.223 -0.130 0.000 2.356 205 L HA 0.316 4.656 4.340 -0.000 0.000 0.282 205 L C 1.122 177.894 176.870 -0.163 0.000 1.132 205 L CA -0.021 54.748 54.840 -0.118 0.000 0.923 205 L CB 0.420 42.408 42.059 -0.117 0.000 1.278 205 L HN 0.522 nan 8.230 nan 0.000 0.436 206 D N 2.576 122.896 120.400 -0.133 0.000 2.349 206 D HA 0.053 4.693 4.640 -0.000 0.000 0.214 206 D C 1.131 177.384 176.300 -0.079 0.000 1.063 206 D CA 0.008 53.929 54.000 -0.132 0.000 0.847 206 D CB 0.729 41.458 40.800 -0.119 0.000 0.933 206 D HN 0.516 nan 8.370 nan 0.000 0.513 207 A N 1.353 124.140 122.820 -0.055 0.000 3.004 207 A HA 0.124 4.444 4.320 -0.000 0.000 0.252 207 A C 0.095 177.672 177.584 -0.012 0.000 1.802 207 A CA -0.307 51.716 52.037 -0.024 0.000 1.424 207 A CB -0.557 18.440 19.000 -0.005 0.000 1.005 207 A HN 0.022 nan 8.150 nan 0.000 0.631 208 D N 0.000 120.385 120.400 -0.024 0.000 6.856 208 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 208 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 208 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683