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 1fnt_1_X DATA FIRST_RESID -8 DATA SEQUENCE SDPSSINGXG IVVAMTGKDC VAIACDLRLG SQSLGVSNKF EKIFHYGHVF DATA SEQUENCE LGITGLATDV TTLNEMFRYK TNLYKLKEER AIEPETFTQL VSSSLYERRF DATA SEQUENCE GPYFVGPVVA GINSKSGKPF IAGFDLIGCI DEAKDFIVSG TASDQLFGMC DATA SEQUENCE ESLYEPNLEP EDLFETISQA LLNAADRDAL SGWGAVVYII KKDEVVKRYL DATA SEQUENCE KMRQD 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.576 174.600 -0.039 0.000 1.055 -8 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 -8 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 -7 D N 1.549 121.926 120.400 -0.039 0.000 2.278 -7 D HA 0.585 5.224 4.640 -0.000 0.000 0.245 -7 D C -1.800 174.451 176.300 -0.082 0.000 1.052 -7 D CA -1.959 52.020 54.000 -0.034 0.000 0.834 -7 D CB 1.795 42.599 40.800 0.006 0.000 1.194 -7 D HN -0.031 nan 8.370 nan 0.000 0.481 -6 P HA 0.004 nan 4.420 nan 0.000 0.215 -6 P C 1.325 178.573 177.300 -0.087 0.000 1.160 -6 P CA 0.422 63.378 63.100 -0.240 0.000 0.869 -6 P CB 0.276 31.566 31.700 -0.683 0.000 0.782 -5 S N 0.300 116.018 115.700 0.030 0.000 2.389 -5 S HA -0.182 4.288 4.470 -0.000 0.000 0.231 -5 S C 1.838 176.458 174.600 0.033 0.000 1.052 -5 S CA 1.993 60.246 58.200 0.089 0.000 1.053 -5 S CB -1.180 62.106 63.200 0.143 0.000 0.886 -5 S HN 0.317 nan 8.310 nan 0.000 0.456 -4 S N 0.417 116.123 115.700 0.010 0.000 2.660 -4 S HA 0.204 4.674 4.470 -0.000 0.000 0.223 -4 S C 1.361 175.942 174.600 -0.032 0.000 0.963 -4 S CA 0.118 58.313 58.200 -0.008 0.000 0.932 -4 S CB -0.508 62.687 63.200 -0.007 0.000 0.775 -4 S HN 0.462 nan 8.310 nan 0.000 0.531 -3 I N 1.759 122.303 120.570 -0.043 0.000 2.339 -3 I HA -0.060 4.110 4.170 -0.000 0.000 0.245 -3 I C 2.170 178.248 176.117 -0.065 0.000 1.096 -3 I CA 1.016 62.280 61.300 -0.060 0.000 1.408 -3 I CB -0.270 37.684 38.000 -0.077 0.000 1.092 -3 I HN 0.356 nan 8.210 nan 0.000 0.423 -2 N N -0.119 118.547 118.700 -0.057 0.000 2.336 -2 N HA 0.166 4.906 4.740 -0.000 0.000 0.177 -2 N C 0.674 176.146 175.510 -0.063 0.000 1.018 -2 N CA 0.590 53.598 53.050 -0.071 0.000 0.878 -2 N CB 0.411 38.855 38.487 -0.072 0.000 0.997 -2 N HN 0.392 nan 8.380 nan 0.000 0.433 2 I N -2.128 118.456 120.570 0.024 0.000 3.102 2 I HA 0.930 5.100 4.170 -0.000 0.000 0.310 2 I C -1.358 174.759 176.117 -0.000 0.000 1.246 2 I CA -1.518 59.782 61.300 -0.001 0.000 0.979 2 I CB 2.331 40.314 38.000 -0.029 0.000 1.267 2 I HN 0.516 nan 8.210 nan 0.000 0.451 3 V N 3.140 123.045 119.914 -0.014 0.000 2.891 3 V HA 0.675 4.794 4.120 -0.000 0.000 0.304 3 V C -1.266 174.814 176.094 -0.023 0.000 1.171 3 V CA -0.548 61.745 62.300 -0.012 0.000 0.943 3 V CB 2.417 34.243 31.823 0.004 0.000 1.037 3 V HN 0.680 nan 8.190 nan 0.000 0.427 4 V N 4.134 124.037 119.914 -0.019 0.000 2.971 4 V HA 1.006 5.126 4.120 -0.000 0.000 0.309 4 V C -0.688 175.411 176.094 0.008 0.000 1.130 4 V CA 0.247 62.539 62.300 -0.012 0.000 0.964 4 V CB 2.147 33.948 31.823 -0.038 0.000 1.029 4 V HN 1.381 nan 8.190 nan 0.000 0.427 5 A N 6.703 129.544 122.820 0.034 0.000 2.475 5 A HA 1.002 5.322 4.320 -0.000 0.000 0.301 5 A C -1.094 176.538 177.584 0.080 0.000 1.059 5 A CA -0.702 51.357 52.037 0.036 0.000 0.710 5 A CB 2.091 21.093 19.000 0.003 0.000 1.288 5 A HN 0.893 nan 8.150 nan 0.000 0.408 6 M N 0.973 120.625 119.600 0.086 0.000 2.531 6 M HA 0.466 4.946 4.480 -0.000 0.000 0.286 6 M C -0.464 175.919 176.300 0.137 0.000 1.232 6 M CA -0.508 54.879 55.300 0.146 0.000 0.877 6 M CB 2.898 35.647 32.600 0.249 0.000 1.726 6 M HN 0.801 nan 8.290 nan 0.000 0.463 7 T N -0.660 114.003 114.554 0.182 0.000 2.771 7 T HA 0.779 5.129 4.350 -0.000 0.000 0.281 7 T C 0.010 174.863 174.700 0.255 0.000 0.982 7 T CA -0.686 61.518 62.100 0.172 0.000 0.978 7 T CB 1.220 70.162 68.868 0.124 0.000 0.930 7 T HN 0.780 nan 8.240 nan 0.000 0.447 8 G N 1.537 110.431 108.800 0.157 0.000 2.552 8 G HA2 0.488 4.448 3.960 -0.000 0.000 0.324 8 G HA3 0.488 4.448 3.960 -0.000 0.000 0.324 8 G C -0.700 174.253 174.900 0.089 0.000 1.217 8 G CA -1.200 43.970 45.100 0.117 0.000 0.989 8 G HN 0.884 nan 8.290 nan 0.000 0.490 9 K N 0.568 121.003 120.400 0.059 0.000 2.351 9 K HA 0.097 4.417 4.320 -0.000 0.000 0.287 9 K C -0.487 176.139 176.600 0.043 0.000 1.068 9 K CA 0.328 56.643 56.287 0.047 0.000 0.998 9 K CB -0.004 32.513 32.500 0.027 0.000 0.968 9 K HN 0.454 nan 8.250 nan 0.000 0.464 10 D N 1.212 121.640 120.400 0.047 0.000 3.068 10 D HA -0.171 4.469 4.640 -0.000 0.000 0.218 10 D C -0.577 175.747 176.300 0.041 0.000 1.145 10 D CA 1.416 55.440 54.000 0.041 0.000 0.896 10 D CB -1.604 39.214 40.800 0.030 0.000 1.105 10 D HN 0.753 nan 8.370 nan 0.000 0.423 11 C N -3.608 115.722 119.300 0.050 0.000 3.253 11 C HA 0.865 5.325 4.460 -0.000 0.000 0.362 11 C C -0.579 174.441 174.990 0.049 0.000 1.487 11 C CA -0.282 58.761 59.018 0.041 0.000 1.179 11 C CB 1.493 29.251 27.740 0.031 0.000 1.660 11 C HN 0.360 nan 8.230 nan 0.000 0.438 12 V N -1.731 118.198 119.914 0.025 0.000 3.182 12 V HA 1.064 5.184 4.120 -0.000 0.000 0.308 12 V C -0.141 175.954 176.094 0.003 0.000 1.240 12 V CA -0.129 62.184 62.300 0.023 0.000 1.063 12 V CB 0.935 32.759 31.823 0.002 0.000 1.076 12 V HN 2.563 nan 8.190 nan 0.000 0.446 13 A N 0.793 123.619 122.820 0.010 0.000 2.574 13 A HA 0.947 5.267 4.320 -0.000 0.000 0.297 13 A C -1.453 176.132 177.584 0.001 0.000 1.062 13 A CA -0.455 51.592 52.037 0.016 0.000 0.686 13 A CB 1.835 20.874 19.000 0.065 0.000 1.285 13 A HN 1.633 nan 8.150 nan 0.000 0.403 14 I N 0.678 121.246 120.570 -0.002 0.000 2.649 14 I HA 0.689 4.859 4.170 -0.000 0.000 0.289 14 I C -0.599 175.535 176.117 0.028 0.000 1.222 14 I CA -0.240 61.053 61.300 -0.011 0.000 1.046 14 I CB 1.766 39.731 38.000 -0.059 0.000 1.272 14 I HN 1.207 nan 8.210 nan 0.000 0.425 15 A N 5.807 128.638 122.820 0.019 0.000 2.527 15 A HA 0.959 5.279 4.320 -0.000 0.000 0.293 15 A C -1.119 176.466 177.584 0.003 0.000 1.117 15 A CA -0.422 51.634 52.037 0.032 0.000 0.723 15 A CB 1.467 20.479 19.000 0.020 0.000 1.313 15 A HN 1.066 nan 8.150 nan 0.000 0.411 16 C N 0.113 119.417 119.300 0.007 0.000 3.241 16 C HA 0.850 5.310 4.460 -0.000 0.000 0.312 16 C C -0.219 174.783 174.990 0.020 0.000 1.350 16 C CA -0.396 58.622 59.018 0.001 0.000 1.415 16 C CB 1.185 28.913 27.740 -0.021 0.000 1.770 16 C HN 1.044 nan 8.230 nan 0.000 0.466 17 D N 0.437 120.860 120.400 0.037 0.000 2.315 17 D HA 0.288 4.928 4.640 -0.000 0.000 0.275 17 D C 0.384 176.747 176.300 0.106 0.000 1.218 17 D CA -0.254 53.789 54.000 0.072 0.000 1.040 17 D CB 0.439 41.282 40.800 0.072 0.000 1.123 17 D HN 0.684 nan 8.370 nan 0.000 0.541 18 L N -2.269 119.053 121.223 0.165 0.000 3.227 18 L HA 0.172 4.512 4.340 -0.000 0.000 0.287 18 L C 1.296 178.343 176.870 0.295 0.000 1.161 18 L CA -0.480 54.491 54.840 0.219 0.000 1.048 18 L CB 0.438 42.635 42.059 0.229 0.000 1.541 18 L HN 0.223 nan 8.230 nan 0.000 0.590 19 R N 2.295 122.950 120.500 0.257 0.000 2.698 19 R HA 0.212 4.552 4.340 -0.000 0.000 0.266 19 R C -1.018 175.354 176.300 0.119 0.000 1.026 19 R CA 0.524 56.735 56.100 0.185 0.000 1.102 19 R CB 0.597 30.862 30.300 -0.060 0.000 0.978 19 R HN 0.037 nan 8.270 nan 0.000 0.436 20 L N 2.830 124.080 121.223 0.045 0.000 2.543 20 L HA 0.581 4.920 4.340 -0.000 0.000 0.265 20 L C -1.452 175.351 176.870 -0.112 0.000 0.945 20 L CA -0.144 54.655 54.840 -0.068 0.000 0.869 20 L CB 1.985 43.938 42.059 -0.178 0.000 1.294 20 L HN 0.878 nan 8.230 nan 0.000 0.405 21 G N 1.408 110.120 108.800 -0.147 0.000 2.616 21 G HA2 0.330 4.290 3.960 -0.000 0.000 0.294 21 G HA3 0.330 4.290 3.960 -0.000 0.000 0.294 21 G C -1.058 173.769 174.900 -0.121 0.000 1.489 21 G CA -0.150 44.867 45.100 -0.139 0.000 0.836 21 G HN 0.758 nan 8.290 nan 0.000 0.527 22 S N 2.046 117.689 115.700 -0.095 0.000 2.455 22 S HA 0.403 4.873 4.470 -0.000 0.000 0.278 22 S C 1.187 175.738 174.600 -0.082 0.000 1.216 22 S CA 0.781 58.932 58.200 -0.082 0.000 1.055 22 S CB 0.551 63.712 63.200 -0.065 0.000 0.939 22 S HN 1.543 nan 8.310 nan 0.000 0.494 23 Q N 3.041 122.792 119.800 -0.081 0.000 2.289 23 Q HA -0.410 3.930 4.340 -0.000 0.000 0.451 23 Q C 1.569 177.515 176.000 -0.090 0.000 0.683 23 Q CA 2.098 57.855 55.803 -0.077 0.000 0.903 23 Q CB -2.594 26.108 28.738 -0.060 0.000 3.084 23 Q HN 1.305 nan 8.270 nan 0.000 0.946 24 S N 1.315 116.970 115.700 -0.074 0.000 2.365 24 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 24 S C 1.253 175.797 174.600 -0.094 0.000 1.039 24 S CA 1.501 59.655 58.200 -0.077 0.000 1.033 24 S CB -0.522 62.647 63.200 -0.050 0.000 0.887 24 S HN 0.476 nan 8.310 nan 0.000 0.447 25 L N 3.207 124.385 121.223 -0.075 0.000 2.530 25 L HA 0.507 4.847 4.340 -0.000 0.000 0.273 25 L C 0.626 177.427 176.870 -0.115 0.000 1.141 25 L CA 0.120 54.921 54.840 -0.064 0.000 0.905 25 L CB -0.162 41.878 42.059 -0.031 0.000 1.202 25 L HN 0.284 nan 8.230 nan 0.000 0.473 26 G N 4.277 112.972 108.800 -0.174 0.000 2.364 26 G HA2 0.431 4.391 3.960 -0.000 0.000 0.267 26 G HA3 0.431 4.391 3.960 -0.000 0.000 0.267 26 G C 0.475 175.370 174.900 -0.008 0.000 1.233 26 G CA -0.273 44.595 45.100 -0.386 0.000 0.885 26 G HN 0.618 nan 8.290 nan 0.000 0.490 27 V N 1.907 121.842 119.914 0.035 0.000 2.743 27 V HA 0.211 4.331 4.120 -0.000 0.000 0.237 27 V C 1.352 177.625 176.094 0.298 0.000 1.113 27 V CA 1.129 63.524 62.300 0.158 0.000 1.141 27 V CB 0.402 32.250 31.823 0.041 0.000 0.873 27 V HN 0.615 nan 8.190 nan 0.000 0.486 28 S N 0.695 116.578 115.700 0.306 0.000 2.568 28 S HA 0.517 4.987 4.470 -0.000 0.000 0.293 28 S C -0.420 174.481 174.600 0.501 0.000 1.089 28 S CA -0.448 57.955 58.200 0.339 0.000 0.945 28 S CB 1.319 64.655 63.200 0.226 0.000 1.077 28 S HN 0.728 nan 8.310 nan 0.000 0.485 29 N N 0.984 119.895 118.700 0.351 0.000 2.622 29 N HA 0.432 5.172 4.740 -0.000 0.000 0.304 29 N C -0.791 174.834 175.510 0.191 0.000 1.844 29 N CA -0.594 52.638 53.050 0.304 0.000 0.886 29 N CB 0.435 38.939 38.487 0.029 0.000 1.366 29 N HN 0.381 nan 8.380 nan 0.000 0.491 30 K N 0.042 120.584 120.400 0.236 0.000 2.744 30 K HA 0.126 4.446 4.320 -0.000 0.000 0.165 30 K C -1.491 175.245 176.600 0.226 0.000 1.171 30 K CA -0.398 56.002 56.287 0.188 0.000 1.150 30 K CB 0.243 32.823 32.500 0.134 0.000 0.862 30 K HN 0.191 nan 8.250 nan 0.000 0.460 31 F N 2.823 122.845 119.950 0.121 0.000 2.361 31 F HA 0.313 4.840 4.527 -0.000 0.000 0.364 31 F C -0.184 175.660 175.800 0.073 0.000 1.120 31 F CA -0.520 57.540 58.000 0.099 0.000 1.102 31 F CB 0.594 39.654 39.000 0.101 0.000 1.183 31 F HN -0.084 nan 8.300 nan 0.000 0.476 32 E N 4.997 124.862 120.200 -0.559 0.000 2.197 32 E HA 0.165 4.515 4.350 -0.000 0.000 0.281 32 E C 0.022 176.191 176.600 -0.718 0.000 0.995 32 E CA -0.564 55.559 56.400 -0.462 0.000 0.808 32 E CB 1.373 30.899 29.700 -0.291 0.000 1.093 32 E HN 0.485 nan 8.360 nan 0.000 0.394 33 K N 1.699 121.808 120.400 -0.484 0.000 2.387 33 K HA 0.286 4.605 4.320 -0.000 0.000 0.198 33 K C -0.095 176.089 176.600 -0.694 0.000 1.022 33 K CA 0.190 56.209 56.287 -0.446 0.000 1.128 33 K CB 0.270 32.705 32.500 -0.108 0.000 0.853 33 K HN 0.381 nan 8.250 nan 0.000 0.523 34 I N 1.009 121.057 120.570 -0.869 0.000 2.466 34 I HA 0.415 4.585 4.170 -0.000 0.000 0.289 34 I C -0.647 174.874 176.117 -0.993 0.000 1.026 34 I CA -1.044 59.779 61.300 -0.794 0.000 1.078 34 I CB 1.268 39.008 38.000 -0.433 0.000 1.249 34 I HN -0.105 nan 8.210 nan 0.000 0.429 35 F N 2.992 122.769 119.950 -0.289 0.000 2.894 35 F HA 0.736 5.263 4.527 -0.000 0.000 0.332 35 F C -0.486 174.805 175.800 -0.849 0.000 1.192 35 F CA -1.062 56.626 58.000 -0.520 0.000 0.980 35 F CB 1.261 39.957 39.000 -0.507 0.000 1.448 35 F HN 0.541 nan 8.300 nan 0.000 0.514 36 H N -2.363 116.214 119.070 -0.821 0.000 3.003 36 H HA 0.544 5.100 4.556 -0.000 0.000 0.327 36 H C -2.419 172.139 175.328 -1.283 0.000 1.353 36 H CA -1.557 53.738 56.048 -1.255 0.000 1.142 36 H CB 0.998 29.785 29.762 -1.624 0.000 1.864 36 H HN 0.537 nan 8.280 nan 0.000 0.529 37 Y N 1.518 121.708 120.300 -0.182 0.000 2.749 37 Y HA 0.543 5.093 4.550 -0.000 0.000 0.343 37 Y C 1.210 177.062 175.900 -0.080 0.000 1.015 37 Y CA 0.007 58.009 58.100 -0.162 0.000 1.270 37 Y CB 1.206 39.464 38.460 -0.337 0.000 1.097 37 Y HN 1.354 nan 8.280 nan 0.000 0.571 38 G N 1.767 110.651 108.800 0.140 0.000 2.559 38 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.282 38 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.282 38 G C 0.768 175.750 174.900 0.137 0.000 1.177 38 G CA 0.486 45.677 45.100 0.152 0.000 0.960 38 G HN 0.836 nan 8.290 nan 0.000 0.540 39 H N 1.271 120.370 119.070 0.049 0.000 2.524 39 H HA 0.486 5.042 4.556 -0.000 0.000 0.280 39 H C 0.614 176.074 175.328 0.219 0.000 1.018 39 H CA 0.874 56.995 56.048 0.122 0.000 1.165 39 H CB -0.778 29.043 29.762 0.099 0.000 1.411 39 H HN 0.723 nan 8.280 nan 0.000 0.569 40 V N 0.641 120.475 119.914 -0.134 0.000 2.483 40 V HA 0.372 4.492 4.120 -0.000 0.000 0.295 40 V C -0.581 175.534 176.094 0.034 0.000 1.035 40 V CA -0.874 61.394 62.300 -0.052 0.000 0.896 40 V CB 1.165 32.849 31.823 -0.232 0.000 0.986 40 V HN -0.031 nan 8.190 nan 0.000 0.447 41 F N 4.099 124.064 119.950 0.025 0.000 2.469 41 F HA 0.793 5.320 4.527 -0.000 0.000 0.332 41 F C -0.310 175.566 175.800 0.126 0.000 1.103 41 F CA -0.945 57.074 58.000 0.031 0.000 0.979 41 F CB 1.930 40.886 39.000 -0.072 0.000 1.137 41 F HN 0.366 nan 8.300 nan 0.000 0.463 42 L N 2.461 123.830 121.223 0.244 0.000 2.409 42 L HA 0.852 5.192 4.340 -0.000 0.000 0.272 42 L C -0.593 176.418 176.870 0.235 0.000 0.980 42 L CA -0.296 54.715 54.840 0.285 0.000 0.826 42 L CB 1.832 44.138 42.059 0.412 0.000 1.268 42 L HN 0.597 nan 8.230 nan 0.000 0.407 43 G N 5.817 114.705 108.800 0.147 0.000 2.416 43 G HA2 0.702 4.662 3.960 -0.000 0.000 0.324 43 G HA3 0.702 4.662 3.960 -0.000 0.000 0.324 43 G C -1.181 173.795 174.900 0.127 0.000 1.194 43 G CA -0.408 44.737 45.100 0.074 0.000 0.922 43 G HN 0.566 nan 8.290 nan 0.000 0.467 44 I N 1.788 122.449 120.570 0.150 0.000 2.533 44 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 44 I C 0.350 176.555 176.117 0.147 0.000 1.056 44 I CA -0.820 60.580 61.300 0.166 0.000 1.057 44 I CB 2.615 40.764 38.000 0.250 0.000 1.240 44 I HN 0.624 nan 8.210 nan 0.000 0.423 45 T N 1.411 116.038 114.554 0.120 0.000 2.919 45 T HA 0.956 5.306 4.350 -0.000 0.000 0.282 45 T C 0.298 175.075 174.700 0.128 0.000 1.020 45 T CA -0.053 62.116 62.100 0.116 0.000 0.994 45 T CB 2.029 70.943 68.868 0.077 0.000 1.180 45 T HN 1.245 nan 8.240 nan 0.000 0.566 46 G N 0.168 109.039 108.800 0.117 0.000 2.451 46 G HA2 0.066 4.026 3.960 -0.000 0.000 0.208 46 G HA3 0.066 4.026 3.960 -0.000 0.000 0.208 46 G C -0.792 174.179 174.900 0.118 0.000 1.248 46 G CA -0.414 44.761 45.100 0.124 0.000 0.989 46 G HN 1.287 nan 8.290 nan 0.000 0.559 47 L N 2.019 123.322 121.223 0.134 0.000 2.530 47 L HA 0.578 4.918 4.340 -0.000 0.000 0.273 47 L C 2.162 179.092 176.870 0.100 0.000 1.141 47 L CA 1.539 56.434 54.840 0.092 0.000 0.905 47 L CB 0.228 42.346 42.059 0.099 0.000 1.202 47 L HN 1.892 nan 8.230 nan 0.000 0.473 48 A N 3.722 126.568 122.820 0.043 0.000 1.893 48 A HA -0.369 3.951 4.320 -0.000 0.000 0.222 48 A C 2.217 179.852 177.584 0.086 0.000 1.309 48 A CA 2.887 54.938 52.037 0.023 0.000 0.681 48 A CB -1.406 17.502 19.000 -0.154 0.000 0.842 48 A HN 0.905 nan 8.150 nan 0.000 0.468 49 T N -1.564 113.021 114.554 0.051 0.000 2.684 49 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 49 T C 1.554 176.323 174.700 0.115 0.000 1.036 49 T CA 2.198 64.341 62.100 0.073 0.000 1.148 49 T CB -0.692 68.201 68.868 0.042 0.000 0.863 49 T HN 0.421 nan 8.240 nan 0.000 0.436 50 D N 0.314 120.797 120.400 0.139 0.000 2.190 50 D HA -0.054 4.586 4.640 -0.000 0.000 0.200 50 D C 2.184 178.582 176.300 0.164 0.000 0.992 50 D CA 0.775 54.895 54.000 0.199 0.000 0.854 50 D CB -0.555 40.407 40.800 0.269 0.000 0.936 50 D HN 0.317 nan 8.370 nan 0.000 0.462 51 V N 0.177 120.203 119.914 0.186 0.000 2.223 51 V HA -0.267 3.852 4.120 -0.000 0.000 0.244 51 V C 2.433 178.639 176.094 0.187 0.000 1.045 51 V CA 2.110 64.545 62.300 0.225 0.000 1.000 51 V CB -0.725 31.307 31.823 0.348 0.000 0.635 51 V HN 0.250 nan 8.190 nan 0.000 0.445 52 T N -0.043 114.648 114.554 0.227 0.000 2.653 52 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 52 T C 1.843 176.566 174.700 0.039 0.000 1.035 52 T CA 2.398 64.597 62.100 0.165 0.000 1.154 52 T CB -0.562 68.423 68.868 0.195 0.000 0.862 52 T HN 0.686 nan 8.240 nan 0.000 0.441 53 T N 2.445 117.019 114.554 0.034 0.000 2.699 53 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 53 T C 1.857 176.467 174.700 -0.150 0.000 1.036 53 T CA 0.719 62.803 62.100 -0.028 0.000 1.147 53 T CB -0.372 68.519 68.868 0.039 0.000 0.862 53 T HN 0.074 nan 8.240 nan 0.000 0.446 54 L N 1.927 123.052 121.223 -0.164 0.000 1.994 54 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 54 L C 2.494 179.204 176.870 -0.267 0.000 1.071 54 L CA 1.615 56.258 54.840 -0.330 0.000 0.745 54 L CB -1.779 40.173 42.059 -0.179 0.000 0.892 54 L HN 0.275 nan 8.230 nan 0.000 0.431 55 N N 0.225 118.807 118.700 -0.197 0.000 2.037 55 N HA -0.249 4.491 4.740 -0.000 0.000 0.196 55 N C 1.664 177.089 175.510 -0.142 0.000 1.034 55 N CA 1.926 54.779 53.050 -0.328 0.000 0.861 55 N CB -0.012 38.003 38.487 -0.787 0.000 1.039 55 N HN 0.373 nan 8.380 nan 0.000 0.427 56 E N 0.239 120.355 120.200 -0.141 0.000 2.049 56 E HA -0.261 4.088 4.350 -0.000 0.000 0.198 56 E C 2.034 178.567 176.600 -0.112 0.000 1.007 56 E CA 1.140 57.491 56.400 -0.083 0.000 0.809 56 E CB -0.523 29.128 29.700 -0.081 0.000 0.749 56 E HN 0.542 nan 8.360 nan 0.000 0.450 57 M N 0.155 119.594 119.600 -0.267 0.000 2.149 57 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 57 M C 1.877 177.983 176.300 -0.323 0.000 1.064 57 M CA 1.524 56.587 55.300 -0.395 0.000 1.102 57 M CB -0.111 32.110 32.600 -0.632 0.000 1.369 57 M HN -0.010 nan 8.290 nan 0.000 0.408 58 F N -0.227 119.618 119.950 -0.175 0.000 2.187 58 F HA -0.012 4.515 4.527 -0.000 0.000 0.295 58 F C 2.625 178.117 175.800 -0.513 0.000 1.091 58 F CA 1.126 58.924 58.000 -0.337 0.000 1.308 58 F CB -1.060 37.698 39.000 -0.404 0.000 1.030 58 F HN 0.170 nan 8.300 nan 0.000 0.487 59 R N -0.605 119.831 120.500 -0.108 0.000 2.096 59 R HA -0.272 4.068 4.340 -0.000 0.000 0.240 59 R C 2.314 178.643 176.300 0.048 0.000 1.139 59 R CA 1.889 58.027 56.100 0.064 0.000 0.952 59 R CB -0.910 29.502 30.300 0.187 0.000 0.854 59 R HN 0.335 nan 8.270 nan 0.000 0.436 60 Y N 1.388 121.651 120.300 -0.063 0.000 2.014 60 Y HA -0.309 4.241 4.550 -0.000 0.000 0.270 60 Y C 1.977 177.858 175.900 -0.031 0.000 1.145 60 Y CA 2.343 60.417 58.100 -0.043 0.000 1.106 60 Y CB -0.140 38.282 38.460 -0.063 0.000 0.968 60 Y HN 0.000 nan 8.280 nan 0.000 0.484 61 K N -0.685 119.829 120.400 0.190 0.000 2.103 61 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 61 K C 2.109 178.716 176.600 0.012 0.000 1.048 61 K CA 2.067 58.417 56.287 0.106 0.000 0.930 61 K CB -0.558 32.071 32.500 0.215 0.000 0.716 61 K HN 0.608 nan 8.250 nan 0.000 0.444 62 T N -0.336 114.168 114.554 -0.082 0.000 2.821 62 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 62 T C 1.671 176.365 174.700 -0.011 0.000 1.046 62 T CA 1.245 63.263 62.100 -0.137 0.000 1.139 62 T CB -0.236 68.440 68.868 -0.320 0.000 0.871 62 T HN 0.037 nan 8.240 nan 0.000 0.454 63 N N 1.711 120.393 118.700 -0.031 0.000 2.084 63 N HA 0.071 4.811 4.740 -0.000 0.000 0.190 63 N C 1.822 177.319 175.510 -0.021 0.000 1.030 63 N CA 0.983 54.022 53.050 -0.019 0.000 0.849 63 N CB -0.736 37.718 38.487 -0.054 0.000 1.012 63 N HN 0.346 nan 8.380 nan 0.000 0.423 64 L N -0.364 120.811 121.223 -0.080 0.000 2.265 64 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 64 L C 2.129 179.015 176.870 0.027 0.000 1.117 64 L CA 0.920 55.714 54.840 -0.076 0.000 0.782 64 L CB -0.264 41.697 42.059 -0.163 0.000 0.914 64 L HN 0.215 nan 8.230 nan 0.000 0.441 65 Y N 0.612 120.877 120.300 -0.059 0.000 2.138 65 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 65 Y C 2.654 178.541 175.900 -0.021 0.000 1.115 65 Y CA 1.551 59.634 58.100 -0.028 0.000 1.105 65 Y CB -0.243 38.205 38.460 -0.020 0.000 1.004 65 Y HN -0.058 nan 8.280 nan 0.000 0.494 66 K N 0.576 121.193 120.400 0.361 0.000 2.228 66 K HA -0.224 4.096 4.320 -0.000 0.000 0.205 66 K C 1.811 178.442 176.600 0.052 0.000 1.045 66 K CA 1.849 58.268 56.287 0.219 0.000 0.931 66 K CB -0.574 32.032 32.500 0.175 0.000 0.727 66 K HN 0.479 nan 8.250 nan 0.000 0.458 67 L N 1.121 122.354 121.223 0.017 0.000 2.023 67 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 67 L C 2.407 179.249 176.870 -0.047 0.000 1.073 67 L CA 1.688 56.518 54.840 -0.017 0.000 0.745 67 L CB -0.187 41.857 42.059 -0.026 0.000 0.900 67 L HN 0.078 nan 8.230 nan 0.000 0.435 68 K N -0.672 119.682 120.400 -0.077 0.000 2.296 68 K HA -0.055 4.265 4.320 -0.000 0.000 0.200 68 K C 1.352 177.874 176.600 -0.130 0.000 1.048 68 K CA 0.881 57.111 56.287 -0.095 0.000 0.966 68 K CB 0.048 32.487 32.500 -0.102 0.000 0.754 68 K HN 0.350 nan 8.250 nan 0.000 0.466 69 E N 0.701 120.785 120.200 -0.192 0.000 2.481 69 E HA -0.013 4.337 4.350 -0.000 0.000 0.198 69 E C -0.734 175.803 176.600 -0.105 0.000 1.027 69 E CA -0.036 56.235 56.400 -0.214 0.000 0.900 69 E CB 0.543 29.966 29.700 -0.463 0.000 0.993 69 E HN 0.168 nan 8.360 nan 0.000 0.482 70 E N 1.055 121.220 120.200 -0.058 0.000 2.450 70 E HA -0.277 4.073 4.350 -0.000 0.000 0.244 70 E C -0.295 176.312 176.600 0.013 0.000 1.226 70 E CA 0.983 57.374 56.400 -0.015 0.000 0.720 70 E CB -1.531 28.158 29.700 -0.018 0.000 1.254 70 E HN 0.373 nan 8.360 nan 0.000 0.399 71 R N -2.140 118.386 120.500 0.044 0.000 2.604 71 R HA 0.763 5.103 4.340 -0.000 0.000 0.261 71 R C -0.851 175.581 176.300 0.220 0.000 1.080 71 R CA -0.580 55.581 56.100 0.101 0.000 0.917 71 R CB 1.089 31.441 30.300 0.088 0.000 1.252 71 R HN 0.082 nan 8.270 nan 0.000 0.456 72 A N 2.914 125.853 122.820 0.198 0.000 2.445 72 A HA 0.308 4.628 4.320 -0.000 0.000 0.242 72 A C 0.319 178.043 177.584 0.233 0.000 1.075 72 A CA -0.497 51.672 52.037 0.221 0.000 0.777 72 A CB 0.144 19.270 19.000 0.209 0.000 1.013 72 A HN 0.710 nan 8.150 nan 0.000 0.493 73 I N 0.883 121.426 120.570 -0.045 0.000 2.815 73 I HA 0.049 4.219 4.170 -0.000 0.000 0.291 73 I C 0.242 176.274 176.117 -0.142 0.000 1.209 73 I CA 0.518 61.538 61.300 -0.466 0.000 1.431 73 I CB 0.217 37.730 38.000 -0.812 0.000 1.351 73 I HN 0.616 nan 8.210 nan 0.000 0.585 74 E N 8.414 128.575 120.200 -0.065 0.000 2.283 74 E HA 0.281 4.631 4.350 -0.000 0.000 0.271 74 E C -1.953 174.667 176.600 0.032 0.000 1.031 74 E CA -1.869 54.555 56.400 0.040 0.000 0.868 74 E CB 0.698 30.456 29.700 0.097 0.000 1.094 74 E HN 0.428 nan 8.360 nan 0.000 0.401 75 P HA -0.201 nan 4.420 nan 0.000 0.211 75 P C 0.751 178.266 177.300 0.358 0.000 1.181 75 P CA 1.515 64.784 63.100 0.282 0.000 0.929 75 P CB 0.308 32.234 31.700 0.376 0.000 0.789 76 E N -0.976 119.271 120.200 0.078 0.000 2.114 76 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 76 E C 1.969 178.635 176.600 0.110 0.000 1.008 76 E CA 2.052 58.418 56.400 -0.057 0.000 0.810 76 E CB -1.482 28.028 29.700 -0.317 0.000 0.739 76 E HN 0.294 nan 8.360 nan 0.000 0.456 77 T N 0.692 115.304 114.554 0.097 0.000 2.643 77 T HA -0.160 4.190 4.350 -0.000 0.000 0.264 77 T C 1.497 176.290 174.700 0.156 0.000 1.045 77 T CA 1.205 63.367 62.100 0.104 0.000 1.155 77 T CB -0.552 68.363 68.868 0.079 0.000 0.863 77 T HN 0.126 nan 8.240 nan 0.000 0.420 78 F N 2.380 122.302 119.950 -0.047 0.000 2.087 78 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 78 F C 2.420 178.205 175.800 -0.026 0.000 1.100 78 F CA 1.447 59.387 58.000 -0.100 0.000 1.226 78 F CB -1.345 37.587 39.000 -0.114 0.000 0.983 78 F HN 0.114 nan 8.300 nan 0.000 0.479 79 T N 0.673 115.318 114.554 0.151 0.000 2.580 79 T HA -0.264 4.086 4.350 -0.000 0.000 0.265 79 T C 1.866 176.634 174.700 0.113 0.000 1.063 79 T CA 1.812 63.990 62.100 0.130 0.000 1.170 79 T CB -0.446 68.591 68.868 0.280 0.000 0.863 79 T HN 0.236 nan 8.240 nan 0.000 0.418 80 Q N 0.387 120.257 119.800 0.116 0.000 2.217 80 Q HA -0.103 4.237 4.340 -0.000 0.000 0.209 80 Q C 2.270 178.307 176.000 0.062 0.000 0.988 80 Q CA 1.079 56.933 55.803 0.086 0.000 0.878 80 Q CB -0.689 28.093 28.738 0.073 0.000 0.909 80 Q HN 0.416 nan 8.270 nan 0.000 0.424 81 L N -0.434 120.815 121.223 0.044 0.000 2.004 81 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 81 L C 2.258 179.110 176.870 -0.030 0.000 1.089 81 L CA 1.539 56.405 54.840 0.044 0.000 0.756 81 L CB -1.198 40.925 42.059 0.105 0.000 0.900 81 L HN 0.053 nan 8.230 nan 0.000 0.440 82 V N -0.844 118.900 119.914 -0.284 0.000 2.511 82 V HA -0.360 3.760 4.120 -0.000 0.000 0.257 82 V C 2.597 178.543 176.094 -0.247 0.000 1.088 82 V CA 2.479 64.523 62.300 -0.426 0.000 1.098 82 V CB -0.711 30.392 31.823 -1.201 0.000 0.674 82 V HN 0.770 nan 8.190 nan 0.000 0.470 83 S N 0.274 115.918 115.700 -0.094 0.000 2.344 83 S HA -0.217 4.253 4.470 -0.000 0.000 0.217 83 S C 2.328 176.959 174.600 0.052 0.000 1.033 83 S CA 2.547 60.787 58.200 0.067 0.000 1.017 83 S CB -0.681 62.622 63.200 0.172 0.000 0.941 83 S HN 1.088 nan 8.310 nan 0.000 0.430 84 S N 0.986 116.718 115.700 0.053 0.000 2.370 84 S HA -0.106 4.364 4.470 -0.000 0.000 0.226 84 S C 2.064 176.734 174.600 0.117 0.000 1.033 84 S CA 1.871 60.118 58.200 0.078 0.000 1.011 84 S CB -1.132 62.110 63.200 0.070 0.000 0.852 84 S HN 0.511 nan 8.310 nan 0.000 0.457 85 S N 2.278 118.028 115.700 0.084 0.000 2.374 85 S HA -0.008 4.462 4.470 -0.000 0.000 0.227 85 S C 1.826 176.450 174.600 0.039 0.000 1.037 85 S CA 1.618 59.854 58.200 0.059 0.000 1.024 85 S CB -0.713 62.531 63.200 0.074 0.000 0.861 85 S HN 0.481 nan 8.310 nan 0.000 0.456 86 L N -0.698 120.541 121.223 0.026 0.000 2.083 86 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 86 L C 2.325 179.277 176.870 0.137 0.000 1.083 86 L CA 1.401 56.262 54.840 0.035 0.000 0.752 86 L CB -0.383 41.669 42.059 -0.013 0.000 0.899 86 L HN 0.326 nan 8.230 nan 0.000 0.433 87 Y N 0.826 121.128 120.300 0.004 0.000 2.184 87 Y HA -0.211 4.339 4.550 -0.000 0.000 0.290 87 Y C 2.463 178.376 175.900 0.022 0.000 1.129 87 Y CA 1.366 59.466 58.100 -0.000 0.000 1.144 87 Y CB -0.046 38.418 38.460 0.006 0.000 0.995 87 Y HN 0.137 nan 8.280 nan 0.000 0.513 88 E N -0.240 120.066 120.200 0.178 0.000 2.236 88 E HA -0.249 4.101 4.350 -0.000 0.000 0.205 88 E C 0.552 177.170 176.600 0.030 0.000 1.028 88 E CA 1.058 57.520 56.400 0.103 0.000 0.827 88 E CB -0.054 29.708 29.700 0.103 0.000 0.735 88 E HN 0.189 nan 8.360 nan 0.000 0.470 89 R N 0.620 121.140 120.500 0.032 0.000 3.760 89 R HA 0.137 4.477 4.340 -0.000 0.000 0.310 89 R C 0.783 176.984 176.300 -0.165 0.000 1.414 89 R CA -0.058 56.026 56.100 -0.026 0.000 1.410 89 R CB 0.405 30.723 30.300 0.030 0.000 1.459 89 R HN 0.003 nan 8.270 nan 0.000 0.663 90 R N -0.423 119.883 120.500 -0.324 0.000 2.299 90 R HA 0.101 4.440 4.340 -0.000 0.000 0.197 90 R C 0.162 175.968 176.300 -0.824 0.000 0.971 90 R CA 1.208 56.925 56.100 -0.638 0.000 1.030 90 R CB 0.058 29.685 30.300 -1.121 0.000 0.932 90 R HN 0.103 nan 8.270 nan 0.000 0.477 91 F N -1.330 118.504 119.950 -0.194 0.000 2.683 91 F HA 0.481 5.008 4.527 -0.000 0.000 0.306 91 F C 0.660 176.389 175.800 -0.119 0.000 1.102 91 F CA -0.044 57.872 58.000 -0.139 0.000 1.244 91 F CB 1.789 40.722 39.000 -0.112 0.000 1.029 91 F HN 0.104 nan 8.300 nan 0.000 0.545 92 G N 1.925 110.674 108.800 -0.086 0.000 4.101 92 G HA2 0.245 4.205 3.960 -0.000 0.000 0.262 92 G HA3 0.245 4.205 3.960 -0.000 0.000 0.262 92 G C -2.987 171.757 174.900 -0.259 0.000 1.181 92 G CA -0.817 44.216 45.100 -0.112 0.000 0.640 92 G HN -0.205 nan 8.290 nan 0.000 0.467 93 P HA 0.174 nan 4.420 nan 0.000 0.272 93 P C -0.942 176.102 177.300 -0.427 0.000 1.223 93 P CA -0.141 62.728 63.100 -0.385 0.000 0.784 93 P CB 1.174 32.573 31.700 -0.501 0.000 0.923 94 Y N 0.601 120.753 120.300 -0.248 0.000 2.336 94 Y HA 0.254 4.804 4.550 -0.000 0.000 0.335 94 Y C 0.781 176.586 175.900 -0.159 0.000 1.046 94 Y CA -0.360 57.682 58.100 -0.097 0.000 1.198 94 Y CB 0.166 38.592 38.460 -0.057 0.000 1.182 94 Y HN 0.193 nan 8.280 nan 0.000 0.502 95 F N 4.475 124.490 119.950 0.108 0.000 2.651 95 F HA 0.320 4.847 4.527 -0.000 0.000 0.347 95 F C 0.313 176.162 175.800 0.082 0.000 1.284 95 F CA -0.410 57.632 58.000 0.070 0.000 1.175 95 F CB -0.416 38.603 39.000 0.033 0.000 1.542 95 F HN 0.219 nan 8.300 nan 0.000 0.661 96 V N -0.938 119.069 119.914 0.154 0.000 3.165 96 V HA 1.007 5.127 4.120 -0.000 0.000 0.309 96 V C -0.191 175.954 176.094 0.086 0.000 1.267 96 V CA -1.107 61.269 62.300 0.127 0.000 1.067 96 V CB 1.715 33.601 31.823 0.106 0.000 1.082 96 V HN 0.333 nan 8.190 nan 0.000 0.451 97 G N 1.541 110.393 108.800 0.086 0.000 3.598 97 G HA2 0.654 4.614 3.960 -0.000 0.000 0.320 97 G HA3 0.654 4.614 3.960 -0.000 0.000 0.320 97 G C -2.804 172.151 174.900 0.092 0.000 1.560 97 G CA -1.155 43.998 45.100 0.088 0.000 0.904 97 G HN 0.674 nan 8.290 nan 0.000 0.489 98 P HA 0.544 nan 4.420 nan 0.000 0.276 98 P C -0.546 176.882 177.300 0.214 0.000 1.261 98 P CA -0.586 62.548 63.100 0.057 0.000 0.800 98 P CB 2.386 33.954 31.700 -0.219 0.000 1.066 99 V N 0.426 120.446 119.914 0.177 0.000 2.697 99 V HA 0.144 4.263 4.120 -0.000 0.000 0.296 99 V C -0.043 176.120 176.094 0.115 0.000 1.140 99 V CA -0.594 61.800 62.300 0.156 0.000 0.921 99 V CB 1.971 33.839 31.823 0.075 0.000 1.036 99 V HN 0.250 nan 8.190 nan 0.000 0.438 100 V N 3.030 122.997 119.914 0.089 0.000 2.630 100 V HA 1.007 5.127 4.120 -0.000 0.000 0.305 100 V C 0.303 176.341 176.094 -0.093 0.000 1.046 100 V CA -0.164 62.160 62.300 0.040 0.000 0.934 100 V CB 1.812 33.651 31.823 0.027 0.000 1.003 100 V HN 1.169 nan 8.190 nan 0.000 0.451 101 A N 2.082 124.908 122.820 0.009 0.000 2.582 101 A HA 0.949 5.269 4.320 -0.000 0.000 0.297 101 A C -0.338 177.297 177.584 0.086 0.000 1.059 101 A CA 0.150 52.167 52.037 -0.033 0.000 0.705 101 A CB 1.706 20.677 19.000 -0.049 0.000 1.279 101 A HN 1.653 nan 8.150 nan 0.000 0.404 102 G N -0.383 108.481 108.800 0.107 0.000 2.428 102 G HA2 0.563 4.523 3.960 -0.000 0.000 0.305 102 G HA3 0.563 4.523 3.960 -0.000 0.000 0.305 102 G C -1.912 173.083 174.900 0.158 0.000 1.260 102 G CA -0.395 44.782 45.100 0.128 0.000 0.853 102 G HN 0.949 nan 8.290 nan 0.000 0.480 103 I N 1.711 122.385 120.570 0.173 0.000 2.468 103 I HA 0.241 4.411 4.170 -0.000 0.000 0.284 103 I C -0.518 175.738 176.117 0.231 0.000 1.038 103 I CA -0.837 60.569 61.300 0.177 0.000 1.083 103 I CB 1.869 39.951 38.000 0.136 0.000 1.223 103 I HN 0.407 nan 8.210 nan 0.000 0.443 104 N N 4.227 123.029 118.700 0.169 0.000 2.434 104 N HA -0.058 4.682 4.740 -0.000 0.000 0.268 104 N C 1.141 176.727 175.510 0.127 0.000 1.256 104 N CA 0.377 53.521 53.050 0.157 0.000 0.914 104 N CB 1.021 39.543 38.487 0.059 0.000 1.088 104 N HN 0.667 nan 8.380 nan 0.000 0.478 105 S N 2.969 118.749 115.700 0.133 0.000 2.595 105 S HA -0.001 4.468 4.470 -0.000 0.000 0.235 105 S C 1.200 175.805 174.600 0.008 0.000 0.974 105 S CA 0.561 58.766 58.200 0.008 0.000 0.942 105 S CB 0.213 63.329 63.200 -0.140 0.000 0.766 105 S HN 0.506 nan 8.310 nan 0.000 0.536 106 K N 1.070 121.487 120.400 0.028 0.000 2.313 106 K HA 0.158 4.478 4.320 -0.000 0.000 0.215 106 K C 2.527 179.135 176.600 0.013 0.000 1.109 106 K CA 1.164 57.461 56.287 0.016 0.000 0.895 106 K CB -0.422 32.089 32.500 0.019 0.000 1.234 106 K HN 0.475 nan 8.250 nan 0.000 0.463 107 S N -0.475 115.233 115.700 0.013 0.000 2.387 107 S HA -0.003 4.467 4.470 -0.000 0.000 0.226 107 S C 1.438 176.047 174.600 0.015 0.000 1.026 107 S CA 1.519 59.723 58.200 0.007 0.000 0.972 107 S CB -0.072 63.124 63.200 -0.007 0.000 0.814 107 S HN 0.493 nan 8.310 nan 0.000 0.477 108 G N 1.224 110.041 108.800 0.028 0.000 2.141 108 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.242 108 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.242 108 G C -0.094 174.832 174.900 0.043 0.000 0.982 108 G CA 0.314 45.435 45.100 0.036 0.000 0.662 108 G HN 0.816 nan 8.290 nan 0.000 0.527 109 K N 1.079 121.502 120.400 0.039 0.000 2.297 109 K HA 0.481 4.801 4.320 -0.000 0.000 0.286 109 K C -2.246 174.403 176.600 0.082 0.000 1.053 109 K CA -1.820 54.493 56.287 0.043 0.000 0.940 109 K CB 0.928 33.434 32.500 0.010 0.000 1.019 109 K HN 0.016 nan 8.250 nan 0.000 0.475 110 P HA 0.011 nan 4.420 nan 0.000 0.269 110 P C -1.302 176.139 177.300 0.236 0.000 1.209 110 P CA 0.194 63.376 63.100 0.137 0.000 0.776 110 P CB 0.284 32.047 31.700 0.106 0.000 0.876 111 F N 3.573 123.535 119.950 0.020 0.000 2.591 111 F HA 0.659 5.186 4.527 -0.000 0.000 0.309 111 F C -0.963 174.840 175.800 0.005 0.000 1.098 111 F CA -1.087 56.918 58.000 0.009 0.000 0.937 111 F CB 1.312 40.325 39.000 0.021 0.000 1.250 111 F HN 0.177 nan 8.300 nan 0.000 0.447 112 I N 2.712 122.953 120.570 -0.547 0.000 2.692 112 I HA 0.946 5.116 4.170 -0.000 0.000 0.293 112 I C -1.771 173.914 176.117 -0.721 0.000 1.200 112 I CA -0.603 60.367 61.300 -0.549 0.000 1.036 112 I CB 1.870 39.735 38.000 -0.226 0.000 1.258 112 I HN 0.694 nan 8.210 nan 0.000 0.421 113 A N 3.352 125.820 122.820 -0.587 0.000 2.587 113 A HA 1.009 5.329 4.320 -0.000 0.000 0.293 113 A C -0.712 176.625 177.584 -0.412 0.000 1.087 113 A CA -0.311 51.386 52.037 -0.566 0.000 0.692 113 A CB 1.713 20.273 19.000 -0.733 0.000 1.291 113 A HN 1.328 nan 8.150 nan 0.000 0.407 114 G N -0.445 108.039 108.800 -0.527 0.000 2.659 114 G HA2 0.800 4.760 3.960 -0.000 0.000 0.296 114 G HA3 0.800 4.760 3.960 -0.000 0.000 0.296 114 G C -1.501 173.190 174.900 -0.349 0.000 1.369 114 G CA -0.515 44.451 45.100 -0.223 0.000 0.937 114 G HN 0.713 nan 8.290 nan 0.000 0.485 115 F N -0.248 119.676 119.950 -0.045 0.000 2.645 115 F HA 0.502 5.029 4.527 -0.000 0.000 0.310 115 F C -0.534 175.260 175.800 -0.011 0.000 1.102 115 F CA -1.739 56.241 58.000 -0.034 0.000 0.952 115 F CB 1.596 40.565 39.000 -0.051 0.000 1.326 115 F HN 0.552 nan 8.300 nan 0.000 0.456 116 D N 0.636 121.163 120.400 0.212 0.000 2.294 116 D HA 0.291 4.931 4.640 -0.000 0.000 0.250 116 D C 1.244 177.592 176.300 0.080 0.000 1.058 116 D CA -0.756 53.312 54.000 0.113 0.000 0.950 116 D CB 0.700 41.543 40.800 0.072 0.000 1.158 116 D HN 0.720 nan 8.370 nan 0.000 0.453 117 L N -1.068 120.165 121.223 0.017 0.000 2.456 117 L HA -0.134 4.206 4.340 -0.000 0.000 0.225 117 L C 1.322 178.169 176.870 -0.038 0.000 1.142 117 L CA 1.376 56.192 54.840 -0.040 0.000 0.796 117 L CB -1.019 40.951 42.059 -0.147 0.000 0.920 117 L HN 0.574 nan 8.230 nan 0.000 0.446 118 I N -3.915 116.661 120.570 0.009 0.000 4.082 118 I HA 0.556 4.726 4.170 -0.000 0.000 0.337 118 I C 1.162 177.394 176.117 0.192 0.000 1.352 118 I CA 0.225 61.565 61.300 0.067 0.000 1.097 118 I CB 0.446 38.469 38.000 0.039 0.000 1.048 118 I HN 0.197 nan 8.210 nan 0.000 0.393 119 G N 1.549 110.436 108.800 0.146 0.000 2.135 119 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.183 119 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.183 119 G C 0.119 175.148 174.900 0.214 0.000 1.004 119 G CA -0.096 45.119 45.100 0.192 0.000 0.677 119 G HN 0.516 nan 8.290 nan 0.000 0.512 120 C N 1.636 121.034 119.300 0.164 0.000 2.576 120 C HA 0.633 5.093 4.460 -0.000 0.000 0.401 120 C C 1.172 176.178 174.990 0.027 0.000 1.314 120 C CA -0.864 58.196 59.018 0.070 0.000 1.855 120 C CB -1.168 26.596 27.740 0.040 0.000 2.537 120 C HN 0.373 nan 8.230 nan 0.000 0.578 121 I N 5.473 125.998 120.570 -0.074 0.000 2.352 121 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 121 I C -0.017 175.954 176.117 -0.243 0.000 1.036 121 I CA 0.410 61.545 61.300 -0.275 0.000 1.336 121 I CB 0.685 38.545 38.000 -0.234 0.000 1.407 121 I HN 0.627 nan 8.210 nan 0.000 0.497 122 D N 6.234 126.432 120.400 -0.336 0.000 2.473 122 D HA 0.111 4.751 4.640 -0.000 0.000 0.226 122 D C -0.284 175.861 176.300 -0.258 0.000 1.089 122 D CA -0.319 53.541 54.000 -0.233 0.000 0.883 122 D CB 0.718 41.412 40.800 -0.177 0.000 1.029 122 D HN 0.307 nan 8.370 nan 0.000 0.517 123 E N 1.980 122.070 120.200 -0.183 0.000 2.259 123 E HA 0.534 4.884 4.350 -0.000 0.000 0.281 123 E C -0.930 175.585 176.600 -0.143 0.000 1.037 123 E CA -0.319 56.002 56.400 -0.131 0.000 0.854 123 E CB 1.506 31.183 29.700 -0.037 0.000 1.051 123 E HN 0.522 nan 8.360 nan 0.000 0.409 124 A N 3.269 125.990 122.820 -0.165 0.000 2.515 124 A HA 0.448 4.768 4.320 -0.000 0.000 0.296 124 A C 0.038 177.514 177.584 -0.180 0.000 1.094 124 A CA -0.689 51.219 52.037 -0.215 0.000 0.718 124 A CB 1.113 19.932 19.000 -0.302 0.000 1.307 124 A HN 0.531 nan 8.150 nan 0.000 0.408 125 K N -0.869 119.400 120.400 -0.219 0.000 2.374 125 K HA 0.269 4.589 4.320 -0.000 0.000 0.202 125 K C -0.203 176.230 176.600 -0.279 0.000 1.040 125 K CA 0.999 57.191 56.287 -0.159 0.000 1.085 125 K CB 0.314 32.760 32.500 -0.090 0.000 0.873 125 K HN 0.579 nan 8.250 nan 0.000 0.539 126 D N -0.073 120.004 120.400 -0.538 0.000 3.208 126 D HA 0.173 4.813 4.640 -0.000 0.000 0.281 126 D C 0.120 176.056 176.300 -0.607 0.000 1.328 126 D CA -0.136 53.231 54.000 -1.056 0.000 1.102 126 D CB 0.014 40.057 40.800 -1.262 0.000 1.267 126 D HN 0.197 nan 8.370 nan 0.000 0.405 127 F N -0.997 118.732 119.950 -0.368 0.000 2.693 127 F HA 0.674 5.200 4.527 -0.000 0.000 0.309 127 F C -1.944 173.820 175.800 -0.060 0.000 1.129 127 F CA -1.579 56.322 58.000 -0.165 0.000 0.948 127 F CB 1.380 40.325 39.000 -0.091 0.000 1.315 127 F HN -0.237 nan 8.300 nan 0.000 0.447 128 I N 2.964 123.670 120.570 0.227 0.000 2.619 128 I HA 0.689 4.859 4.170 -0.000 0.000 0.292 128 I C -0.972 175.231 176.117 0.142 0.000 1.100 128 I CA -0.946 60.448 61.300 0.157 0.000 1.043 128 I CB 1.867 39.873 38.000 0.009 0.000 1.239 128 I HN 0.831 nan 8.210 nan 0.000 0.420 129 V N 2.599 122.562 119.914 0.081 0.000 2.841 129 V HA 0.941 5.061 4.120 -0.000 0.000 0.310 129 V C -0.693 175.327 176.094 -0.124 0.000 1.090 129 V CA -0.124 62.102 62.300 -0.123 0.000 0.930 129 V CB 2.258 33.826 31.823 -0.424 0.000 1.014 129 V HN 0.776 nan 8.190 nan 0.000 0.425 130 S N 1.834 117.479 115.700 -0.092 0.000 2.537 130 S HA 1.010 5.480 4.470 -0.000 0.000 0.270 130 S C -0.143 174.436 174.600 -0.034 0.000 1.142 130 S CA 0.194 58.372 58.200 -0.036 0.000 0.870 130 S CB 1.496 64.715 63.200 0.031 0.000 1.112 130 S HN 2.528 nan 8.310 nan 0.000 0.466 131 G N 1.104 109.896 108.800 -0.014 0.000 2.353 131 G HA2 0.021 3.981 3.960 -0.000 0.000 0.615 131 G HA3 0.021 3.981 3.960 -0.000 0.000 0.615 131 G C 0.433 175.323 174.900 -0.017 0.000 1.280 131 G CA 0.047 45.145 45.100 -0.003 0.000 1.000 131 G HN 0.692 nan 8.290 nan 0.000 0.516 132 T N 0.719 115.267 114.554 -0.010 0.000 2.536 132 T HA -0.051 4.299 4.350 -0.000 0.000 0.263 132 T C 2.227 176.909 174.700 -0.030 0.000 1.115 132 T CA 3.098 65.189 62.100 -0.015 0.000 1.180 132 T CB -0.566 68.290 68.868 -0.020 0.000 0.864 132 T HN 1.914 nan 8.240 nan 0.000 0.419 133 A N 1.354 124.147 122.820 -0.045 0.000 3.033 133 A HA 0.441 4.761 4.320 -0.000 0.000 0.250 133 A C 1.960 179.479 177.584 -0.107 0.000 1.633 133 A CA 0.470 52.472 52.037 -0.059 0.000 1.290 133 A CB -0.610 18.357 19.000 -0.055 0.000 1.048 133 A HN 0.391 nan 8.150 nan 0.000 0.648 134 S N 0.514 116.144 115.700 -0.117 0.000 2.356 134 S HA -0.169 4.301 4.470 -0.000 0.000 0.223 134 S C 1.464 175.899 174.600 -0.274 0.000 1.032 134 S CA 1.967 60.023 58.200 -0.240 0.000 1.005 134 S CB -0.251 62.860 63.200 -0.149 0.000 0.867 134 S HN 0.651 nan 8.310 nan 0.000 0.449 135 D N 0.892 121.253 120.400 -0.065 0.000 2.144 135 D HA -0.056 4.584 4.640 -0.000 0.000 0.199 135 D C 2.208 178.522 176.300 0.024 0.000 0.984 135 D CA 1.084 55.115 54.000 0.051 0.000 0.834 135 D CB -0.493 40.351 40.800 0.074 0.000 0.955 135 D HN 0.487 nan 8.370 nan 0.000 0.465 136 Q N -0.036 119.745 119.800 -0.032 0.000 2.167 136 Q HA 0.045 4.385 4.340 -0.000 0.000 0.202 136 Q C 2.270 178.233 176.000 -0.062 0.000 0.970 136 Q CA 0.470 56.254 55.803 -0.031 0.000 0.855 136 Q CB -0.148 28.567 28.738 -0.039 0.000 0.911 136 Q HN 0.308 nan 8.270 nan 0.000 0.438 137 L N -1.119 120.019 121.223 -0.142 0.000 2.109 137 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 137 L C 1.589 178.369 176.870 -0.151 0.000 1.086 137 L CA 0.679 55.398 54.840 -0.201 0.000 0.760 137 L CB -0.232 41.640 42.059 -0.312 0.000 0.910 137 L HN 0.217 nan 8.230 nan 0.000 0.437 138 F N 0.271 120.186 119.950 -0.057 0.000 2.293 138 F HA -0.070 4.457 4.527 -0.000 0.000 0.300 138 F C 2.430 178.180 175.800 -0.083 0.000 1.086 138 F CA 0.939 58.909 58.000 -0.050 0.000 1.375 138 F CB -1.428 37.604 39.000 0.053 0.000 1.045 138 F HN 0.004 nan 8.300 nan 0.000 0.516 139 G N -0.441 108.428 108.800 0.115 0.000 2.418 139 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 139 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 139 G C 1.691 176.584 174.900 -0.012 0.000 1.158 139 G CA 0.714 45.842 45.100 0.047 0.000 0.771 139 G HN 0.067 nan 8.290 nan 0.000 0.545 140 M N 0.485 120.051 119.600 -0.057 0.000 2.073 140 M HA 0.012 4.492 4.480 -0.000 0.000 0.259 140 M C 2.875 179.083 176.300 -0.153 0.000 1.079 140 M CA 0.717 55.962 55.300 -0.092 0.000 1.131 140 M CB -1.627 30.910 32.600 -0.105 0.000 1.316 140 M HN 0.255 nan 8.290 nan 0.000 0.415 141 C N 0.586 119.709 119.300 -0.295 0.000 2.391 141 C HA -0.188 4.272 4.460 -0.000 0.000 0.276 141 C C 2.678 177.410 174.990 -0.430 0.000 1.217 141 C CA 1.325 59.988 59.018 -0.592 0.000 1.766 141 C CB -1.187 25.685 27.740 -1.446 0.000 2.046 141 C HN 0.568 nan 8.230 nan 0.000 0.475 142 E N 0.998 121.058 120.200 -0.233 0.000 2.204 142 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 142 E C 2.212 178.838 176.600 0.044 0.000 0.990 142 E CA 1.498 57.911 56.400 0.021 0.000 0.821 142 E CB -0.092 29.658 29.700 0.083 0.000 0.750 142 E HN 0.648 nan 8.360 nan 0.000 0.477 143 S N -0.637 115.060 115.700 -0.005 0.000 2.371 143 S HA 0.052 4.522 4.470 -0.000 0.000 0.219 143 S C 1.857 176.462 174.600 0.009 0.000 1.040 143 S CA 0.726 58.931 58.200 0.008 0.000 0.958 143 S CB -0.118 63.077 63.200 -0.008 0.000 0.860 143 S HN 0.241 nan 8.310 nan 0.000 0.487 144 L N -0.267 120.946 121.223 -0.016 0.000 2.179 144 L HA 0.135 4.475 4.340 -0.000 0.000 0.208 144 L C 0.961 177.841 176.870 0.016 0.000 1.096 144 L CA 0.399 55.229 54.840 -0.016 0.000 0.779 144 L CB -0.617 41.416 42.059 -0.043 0.000 0.922 144 L HN 0.243 nan 8.230 nan 0.000 0.443 145 Y N 2.416 122.704 120.300 -0.020 0.000 2.620 145 Y HA 0.058 4.608 4.550 -0.000 0.000 0.330 145 Y C 0.215 176.159 175.900 0.073 0.000 1.186 145 Y CA 0.003 58.144 58.100 0.069 0.000 1.467 145 Y CB 0.281 38.884 38.460 0.238 0.000 1.262 145 Y HN 0.048 nan 8.280 nan 0.000 0.550 146 E N 7.882 127.617 120.200 -0.775 0.000 2.260 146 E HA 0.335 4.685 4.350 -0.000 0.000 0.266 146 E C -2.710 173.400 176.600 -0.816 0.000 0.887 146 E CA -2.712 53.387 56.400 -0.501 0.000 0.777 146 E CB 1.478 31.016 29.700 -0.271 0.000 1.205 146 E HN 0.407 nan 8.360 nan 0.000 0.414 147 P HA -0.015 nan 4.420 nan 0.000 0.258 147 P C -1.251 175.970 177.300 -0.132 0.000 1.172 147 P CA 0.447 63.464 63.100 -0.139 0.000 0.762 147 P CB 0.144 31.885 31.700 0.069 0.000 0.764 148 N N 0.884 119.549 118.700 -0.059 0.000 2.688 148 N HA -0.149 4.591 4.740 -0.000 0.000 0.261 148 N C -0.750 174.728 175.510 -0.053 0.000 1.116 148 N CA 0.505 53.544 53.050 -0.019 0.000 0.689 148 N CB -1.514 36.977 38.487 0.008 0.000 0.882 148 N HN 0.341 nan 8.380 nan 0.000 0.554 149 L N -0.231 120.954 121.223 -0.064 0.000 2.416 149 L HA 0.386 4.726 4.340 -0.000 0.000 0.262 149 L C 1.098 177.966 176.870 -0.004 0.000 1.093 149 L CA -0.744 54.067 54.840 -0.048 0.000 0.801 149 L CB 0.568 42.593 42.059 -0.058 0.000 1.191 149 L HN 0.202 nan 8.230 nan 0.000 0.459 150 E N 2.180 122.381 120.200 0.001 0.000 2.313 150 E HA 0.112 4.462 4.350 -0.000 0.000 0.276 150 E C -1.572 175.046 176.600 0.031 0.000 1.031 150 E CA -1.746 54.662 56.400 0.014 0.000 0.857 150 E CB 1.165 30.872 29.700 0.011 0.000 1.040 150 E HN 0.317 nan 8.360 nan 0.000 0.408 151 P HA -0.240 nan 4.420 nan 0.000 0.218 151 P C 0.484 177.829 177.300 0.074 0.000 1.154 151 P CA 1.610 64.740 63.100 0.049 0.000 0.872 151 P CB 0.422 32.138 31.700 0.026 0.000 0.790 152 E N -0.105 120.125 120.200 0.050 0.000 2.150 152 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 152 E C 1.616 178.293 176.600 0.128 0.000 0.985 152 E CA 1.458 57.893 56.400 0.057 0.000 0.814 152 E CB -0.768 28.943 29.700 0.018 0.000 0.752 152 E HN 0.443 nan 8.360 nan 0.000 0.466 153 D N -0.184 120.271 120.400 0.092 0.000 2.197 153 D HA -0.042 4.598 4.640 -0.000 0.000 0.212 153 D C 1.661 178.009 176.300 0.080 0.000 0.963 153 D CA 0.182 54.229 54.000 0.078 0.000 0.864 153 D CB -0.157 40.660 40.800 0.028 0.000 1.009 153 D HN 0.004 nan 8.370 nan 0.000 0.479 154 L N 0.564 121.830 121.223 0.072 0.000 2.051 154 L HA -0.185 4.155 4.340 -0.000 0.000 0.214 154 L C 1.896 178.815 176.870 0.081 0.000 1.076 154 L CA 1.546 56.424 54.840 0.064 0.000 0.758 154 L CB -0.754 41.353 42.059 0.081 0.000 0.890 154 L HN 0.109 nan 8.230 nan 0.000 0.433 155 F N 0.583 120.534 119.950 0.002 0.000 2.043 155 F HA -0.245 4.282 4.527 -0.000 0.000 0.297 155 F C 2.368 178.167 175.800 -0.001 0.000 1.121 155 F CA 2.210 60.210 58.000 0.000 0.000 1.199 155 F CB -0.537 38.459 39.000 -0.006 0.000 0.968 155 F HN 0.163 nan 8.300 nan 0.000 0.478 156 E N 0.233 120.374 120.200 -0.098 0.000 2.097 156 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 156 E C 2.196 178.660 176.600 -0.225 0.000 1.000 156 E CA 2.001 58.267 56.400 -0.222 0.000 0.804 156 E CB -0.875 28.854 29.700 0.047 0.000 0.740 156 E HN 0.509 nan 8.360 nan 0.000 0.454 157 T N 2.076 116.554 114.554 -0.127 0.000 2.612 157 T HA -0.111 4.239 4.350 -0.000 0.000 0.259 157 T C 2.116 176.738 174.700 -0.131 0.000 1.065 157 T CA 0.987 63.028 62.100 -0.100 0.000 1.167 157 T CB -0.519 68.317 68.868 -0.052 0.000 0.863 157 T HN 0.139 nan 8.240 nan 0.000 0.407 158 I N 0.991 121.492 120.570 -0.114 0.000 2.185 158 I HA -0.281 3.889 4.170 -0.000 0.000 0.246 158 I C 2.409 178.418 176.117 -0.180 0.000 1.088 158 I CA 1.309 62.543 61.300 -0.109 0.000 1.347 158 I CB -0.143 37.823 38.000 -0.057 0.000 1.041 158 I HN 0.186 nan 8.210 nan 0.000 0.415 159 S N 0.266 115.766 115.700 -0.334 0.000 2.353 159 S HA -0.243 4.227 4.470 -0.000 0.000 0.222 159 S C 1.840 176.310 174.600 -0.217 0.000 1.035 159 S CA 1.279 59.258 58.200 -0.368 0.000 1.025 159 S CB -0.311 62.456 63.200 -0.720 0.000 0.902 159 S HN 0.514 nan 8.310 nan 0.000 0.440 160 Q N 0.656 120.337 119.800 -0.198 0.000 2.167 160 Q HA 0.030 4.370 4.340 -0.000 0.000 0.202 160 Q C 2.478 178.421 176.000 -0.096 0.000 0.970 160 Q CA 1.241 56.971 55.803 -0.122 0.000 0.855 160 Q CB -0.557 28.120 28.738 -0.102 0.000 0.911 160 Q HN 0.570 nan 8.270 nan 0.000 0.438 161 A N 1.180 123.938 122.820 -0.104 0.000 1.845 161 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 161 A C 2.164 179.695 177.584 -0.089 0.000 1.195 161 A CA 1.261 53.240 52.037 -0.097 0.000 0.616 161 A CB -0.910 18.024 19.000 -0.109 0.000 0.832 161 A HN 0.357 nan 8.150 nan 0.000 0.443 162 L N -0.992 120.178 121.223 -0.088 0.000 1.944 162 L HA -0.205 4.135 4.340 -0.000 0.000 0.218 162 L C 2.397 179.234 176.870 -0.053 0.000 1.075 162 L CA 2.100 56.898 54.840 -0.070 0.000 0.767 162 L CB -0.422 41.599 42.059 -0.062 0.000 0.890 162 L HN 0.355 nan 8.230 nan 0.000 0.434 163 L N 0.660 121.851 121.223 -0.054 0.000 2.030 163 L HA -0.355 3.985 4.340 -0.000 0.000 0.222 163 L C 2.333 179.188 176.870 -0.026 0.000 1.082 163 L CA 2.139 56.959 54.840 -0.033 0.000 0.785 163 L CB -1.287 40.746 42.059 -0.044 0.000 0.895 163 L HN 0.473 nan 8.230 nan 0.000 0.439 164 N N -1.077 117.600 118.700 -0.038 0.000 2.300 164 N HA -0.020 4.720 4.740 -0.000 0.000 0.179 164 N C 1.709 177.201 175.510 -0.029 0.000 1.016 164 N CA 1.204 54.236 53.050 -0.029 0.000 0.876 164 N CB -0.059 38.409 38.487 -0.032 0.000 0.979 164 N HN 0.479 nan 8.380 nan 0.000 0.432 165 A N 1.110 123.906 122.820 -0.041 0.000 1.969 165 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 165 A C 2.303 179.867 177.584 -0.033 0.000 1.169 165 A CA 1.554 53.566 52.037 -0.043 0.000 0.635 165 A CB -0.535 18.427 19.000 -0.064 0.000 0.810 165 A HN 0.285 nan 8.150 nan 0.000 0.445 166 A N 0.003 122.807 122.820 -0.027 0.000 2.019 166 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 166 A C 1.556 179.136 177.584 -0.007 0.000 1.164 166 A CA 1.787 53.815 52.037 -0.015 0.000 0.644 166 A CB -0.407 18.591 19.000 -0.002 0.000 0.805 166 A HN 0.457 nan 8.150 nan 0.000 0.449 167 D N -0.880 119.518 120.400 -0.004 0.000 2.289 167 D HA -0.014 4.626 4.640 -0.000 0.000 0.207 167 D C 1.718 178.016 176.300 -0.004 0.000 0.966 167 D CA 0.474 54.475 54.000 0.003 0.000 0.868 167 D CB -0.142 40.663 40.800 0.008 0.000 0.943 167 D HN 0.192 nan 8.370 nan 0.000 0.514 168 R N 0.692 121.185 120.500 -0.010 0.000 2.317 168 R HA 0.077 4.417 4.340 -0.000 0.000 0.208 168 R C -0.219 176.072 176.300 -0.016 0.000 0.914 168 R CA 0.034 56.127 56.100 -0.011 0.000 1.060 168 R CB 0.038 30.332 30.300 -0.011 0.000 1.015 168 R HN 0.117 nan 8.270 nan 0.000 0.498 169 D N -0.528 119.860 120.400 -0.021 0.000 2.344 169 D HA 0.295 4.935 4.640 -0.000 0.000 0.239 169 D C 0.663 176.943 176.300 -0.034 0.000 1.064 169 D CA -0.251 53.732 54.000 -0.027 0.000 0.829 169 D CB 1.673 42.454 40.800 -0.032 0.000 1.129 169 D HN -0.012 nan 8.370 nan 0.000 0.506 170 A N 3.703 126.500 122.820 -0.038 0.000 2.015 170 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 170 A C 1.740 179.274 177.584 -0.082 0.000 1.163 170 A CA 0.755 52.761 52.037 -0.051 0.000 0.646 170 A CB -0.307 18.666 19.000 -0.045 0.000 0.806 170 A HN 0.664 nan 8.150 nan 0.000 0.448 171 L N 0.090 121.267 121.223 -0.077 0.000 2.685 171 L HA 0.196 4.536 4.340 -0.000 0.000 0.233 171 L C -0.276 176.534 176.870 -0.100 0.000 1.173 171 L CA -0.104 54.675 54.840 -0.101 0.000 0.961 171 L CB 0.221 42.233 42.059 -0.080 0.000 1.217 171 L HN 0.134 nan 8.230 nan 0.000 0.478 172 S N -1.118 114.533 115.700 -0.081 0.000 2.549 172 S HA 0.890 5.360 4.470 -0.000 0.000 0.280 172 S C 0.098 174.679 174.600 -0.031 0.000 1.109 172 S CA -0.116 58.054 58.200 -0.050 0.000 0.905 172 S CB 2.475 65.662 63.200 -0.021 0.000 1.081 172 S HN 0.334 nan 8.310 nan 0.000 0.477 173 G N 0.590 109.402 108.800 0.020 0.000 2.480 173 G HA2 0.263 4.223 3.960 -0.000 0.000 0.109 173 G HA3 0.263 4.223 3.960 -0.000 0.000 0.109 173 G C -1.800 173.262 174.900 0.270 0.000 1.172 173 G CA -0.244 44.920 45.100 0.106 0.000 1.091 173 G HN 0.681 nan 8.290 nan 0.000 0.464 174 W N 1.204 122.526 121.300 0.036 0.000 6.351 174 W HA 0.257 4.917 4.660 -0.000 0.000 0.403 174 W C 1.242 177.796 176.519 0.060 0.000 1.540 174 W CA 2.021 59.394 57.345 0.045 0.000 1.055 174 W CB -1.520 27.970 29.460 0.049 0.000 2.721 174 W HN 2.523 nan 8.180 nan 0.000 1.542 175 G N -0.881 108.053 108.800 0.223 0.000 2.662 175 G HA2 0.515 4.475 3.960 -0.000 0.000 0.686 175 G HA3 0.515 4.475 3.960 -0.000 0.000 0.686 175 G C -0.453 174.540 174.900 0.155 0.000 1.271 175 G CA -0.227 44.973 45.100 0.166 0.000 0.816 175 G HN 1.671 nan 8.290 nan 0.000 0.608 176 A N -1.252 121.649 122.820 0.135 0.000 2.586 176 A HA 1.057 5.377 4.320 -0.000 0.000 0.290 176 A C -0.859 176.748 177.584 0.038 0.000 1.086 176 A CA 0.228 52.315 52.037 0.083 0.000 0.665 176 A CB 1.725 20.757 19.000 0.053 0.000 1.279 176 A HN 2.450 nan 8.150 nan 0.000 0.423 177 V N 0.170 120.062 119.914 -0.036 0.000 2.932 177 V HA 0.702 4.821 4.120 -0.000 0.000 0.307 177 V C -1.655 174.421 176.094 -0.030 0.000 1.147 177 V CA -0.380 61.812 62.300 -0.180 0.000 0.951 177 V CB 2.051 33.603 31.823 -0.450 0.000 1.031 177 V HN 1.241 nan 8.190 nan 0.000 0.426 178 V N 6.566 126.467 119.914 -0.022 0.000 2.709 178 V HA 0.614 4.734 4.120 -0.000 0.000 0.308 178 V C -1.303 174.861 176.094 0.117 0.000 1.062 178 V CA -0.748 61.627 62.300 0.126 0.000 0.901 178 V CB 1.824 33.745 31.823 0.163 0.000 1.003 178 V HN 0.818 nan 8.190 nan 0.000 0.425 179 Y N 3.736 124.015 120.300 -0.035 0.000 2.487 179 Y HA 0.697 5.247 4.550 -0.000 0.000 0.337 179 Y C -0.027 175.830 175.900 -0.072 0.000 1.076 179 Y CA -1.486 56.569 58.100 -0.076 0.000 1.115 179 Y CB 1.812 40.185 38.460 -0.144 0.000 1.235 179 Y HN 0.342 nan 8.280 nan 0.000 0.468 180 I N 4.624 125.232 120.570 0.064 0.000 2.448 180 I HA 0.262 4.432 4.170 -0.000 0.000 0.281 180 I C -0.973 175.118 176.117 -0.044 0.000 1.027 180 I CA -0.979 60.331 61.300 0.016 0.000 1.111 180 I CB 0.835 38.845 38.000 0.016 0.000 1.236 180 I HN 0.442 nan 8.210 nan 0.000 0.452 181 I N 6.708 127.225 120.570 -0.088 0.000 2.301 181 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 181 I C 0.708 176.802 176.117 -0.038 0.000 1.046 181 I CA 0.064 61.297 61.300 -0.111 0.000 1.282 181 I CB 0.298 38.172 38.000 -0.210 0.000 1.409 181 I HN 0.360 nan 8.210 nan 0.000 0.484 182 K N 5.117 125.505 120.400 -0.020 0.000 2.210 182 K HA 0.449 4.769 4.320 -0.000 0.000 0.236 182 K C 0.831 177.439 176.600 0.014 0.000 1.016 182 K CA -1.045 55.243 56.287 0.001 0.000 0.913 182 K CB 1.159 33.658 32.500 -0.002 0.000 1.141 182 K HN 0.221 nan 8.250 nan 0.000 0.462 183 K N 1.379 121.790 120.400 0.019 0.000 2.015 183 K HA -0.227 4.093 4.320 -0.000 0.000 0.216 183 K C 1.240 177.852 176.600 0.020 0.000 1.052 183 K CA 2.080 58.381 56.287 0.024 0.000 0.937 183 K CB -0.517 31.993 32.500 0.016 0.000 0.719 183 K HN 0.802 nan 8.250 nan 0.000 0.446 184 D N 0.904 121.311 120.400 0.011 0.000 2.736 184 D HA -0.076 4.564 4.640 -0.000 0.000 0.251 184 D C 0.203 176.510 176.300 0.011 0.000 1.348 184 D CA -0.262 53.743 54.000 0.009 0.000 1.160 184 D CB -0.927 39.874 40.800 0.003 0.000 0.928 184 D HN 0.312 nan 8.370 nan 0.000 0.228 185 E N 0.412 120.614 120.200 0.004 0.000 2.598 185 E HA 0.128 4.478 4.350 -0.000 0.000 0.273 185 E C -0.573 176.024 176.600 -0.004 0.000 1.029 185 E CA -0.116 56.284 56.400 0.000 0.000 0.985 185 E CB 0.481 30.176 29.700 -0.008 0.000 0.988 185 E HN 0.183 nan 8.360 nan 0.000 0.460 186 V N 2.439 122.350 119.914 -0.004 0.000 2.733 186 V HA 0.296 4.416 4.120 -0.000 0.000 0.306 186 V C -0.620 175.461 176.094 -0.022 0.000 1.084 186 V CA -1.032 61.262 62.300 -0.009 0.000 0.905 186 V CB 2.016 33.852 31.823 0.021 0.000 1.010 186 V HN 0.611 nan 8.190 nan 0.000 0.424 187 V N 3.903 123.788 119.914 -0.048 0.000 2.409 187 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 187 V C -0.052 175.949 176.094 -0.154 0.000 1.020 187 V CA -0.827 61.419 62.300 -0.090 0.000 0.848 187 V CB 1.688 33.446 31.823 -0.109 0.000 0.990 187 V HN 0.841 nan 8.190 nan 0.000 0.430 188 K N 5.141 125.405 120.400 -0.227 0.000 2.183 188 K HA 0.652 4.972 4.320 -0.000 0.000 0.274 188 K C -0.609 175.832 176.600 -0.264 0.000 1.009 188 K CA -0.643 55.380 56.287 -0.440 0.000 0.888 188 K CB 0.947 33.094 32.500 -0.588 0.000 1.078 188 K HN 0.664 nan 8.250 nan 0.000 0.459 189 R N 3.234 123.571 120.500 -0.271 0.000 2.621 189 R HA 0.293 4.633 4.340 -0.000 0.000 0.284 189 R C -1.393 174.842 176.300 -0.109 0.000 0.998 189 R CA -0.867 55.188 56.100 -0.076 0.000 0.895 189 R CB 1.342 31.644 30.300 0.003 0.000 1.195 189 R HN 0.456 nan 8.270 nan 0.000 0.450 190 Y N 2.545 122.846 120.300 0.003 0.000 2.387 190 Y HA 0.502 5.052 4.550 -0.000 0.000 0.336 190 Y C 0.338 176.269 175.900 0.052 0.000 1.067 190 Y CA -0.889 57.225 58.100 0.023 0.000 1.114 190 Y CB 1.338 39.800 38.460 0.003 0.000 1.208 190 Y HN 0.302 nan 8.280 nan 0.000 0.458 191 L N 0.821 122.164 121.223 0.200 0.000 2.303 191 L HA 0.685 5.025 4.340 -0.000 0.000 0.266 191 L C -0.521 176.417 176.870 0.115 0.000 1.011 191 L CA -1.471 53.457 54.840 0.146 0.000 0.818 191 L CB 1.613 43.738 42.059 0.110 0.000 1.326 191 L HN 0.435 nan 8.230 nan 0.000 0.435 192 K N 2.252 122.702 120.400 0.084 0.000 2.201 192 K HA 0.694 5.014 4.320 -0.000 0.000 0.278 192 K C -0.827 175.804 176.600 0.053 0.000 1.027 192 K CA -0.428 55.895 56.287 0.060 0.000 0.909 192 K CB 1.012 33.538 32.500 0.044 0.000 1.062 192 K HN 0.820 nan 8.250 nan 0.000 0.465 193 M N 0.964 120.596 119.600 0.053 0.000 2.843 193 M HA 0.468 4.948 4.480 -0.000 0.000 0.273 193 M C -1.118 175.217 176.300 0.059 0.000 1.286 193 M CA -1.232 54.101 55.300 0.055 0.000 0.807 193 M CB 1.355 33.995 32.600 0.066 0.000 1.684 193 M HN 0.298 nan 8.290 nan 0.000 0.458 194 R N 1.173 121.712 120.500 0.066 0.000 2.623 194 R HA 0.125 4.465 4.340 -0.000 0.000 0.271 194 R C -0.442 175.931 176.300 0.121 0.000 1.043 194 R CA -0.132 56.014 56.100 0.075 0.000 1.083 194 R CB 0.206 30.550 30.300 0.073 0.000 0.974 194 R HN 0.517 nan 8.270 nan 0.000 0.436 195 Q N 2.775 122.642 119.800 0.112 0.000 2.404 195 Q HA 0.094 4.434 4.340 -0.000 0.000 0.368 195 Q C -0.813 175.365 176.000 0.297 0.000 0.939 195 Q CA -0.029 55.869 55.803 0.158 0.000 1.099 195 Q CB 0.397 29.103 28.738 -0.053 0.000 1.284 195 Q HN 0.619 nan 8.270 nan 0.000 0.421 196 D N 0.000 120.573 120.400 0.289 0.000 6.856 196 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 196 D CA 0.000 54.142 54.000 0.236 0.000 0.868 196 D CB 0.000 40.879 40.800 0.131 0.000 0.688 196 D HN 0.000 nan 8.370 nan 0.000 0.683