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 1k1e_1_J DATA FIRST_RESID 4 DATA SEQUENCE KLENIKFVIT DVDGVLTDGQ LHYDANGEAI KSFHVRDGLG IKMLMDADIQ DATA SEQUENCE VAVLSGRDSP ILRRRIADLG IKLFFLGKLE KETACFDLMK QAGVTAEQTA DATA SEQUENCE YIGDDSVDLP AFAACGTSFA VADAPIYVKN AVDHVLSTHG GKGAFREMSD DATA SEQUENCE MILQAQGKSS VFDTAQGFLK SVKSMGQ 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.630 176.600 0.050 0.000 0.988 4 K CA 0.000 56.309 56.287 0.036 0.000 0.838 4 K CB 0.000 32.514 32.500 0.023 0.000 1.064 5 L N 2.223 123.476 121.223 0.050 0.000 2.131 5 L HA -0.087 4.228 4.340 -0.042 0.000 0.210 5 L C 2.233 179.142 176.870 0.066 0.000 1.092 5 L CA 1.519 56.403 54.840 0.073 0.000 0.759 5 L CB -0.256 41.846 42.059 0.073 0.000 0.903 5 L HN 0.373 nan 8.230 nan 0.000 0.435 6 E N 0.404 120.635 120.200 0.052 0.000 2.268 6 E HA -0.179 4.146 4.350 -0.042 0.000 0.195 6 E C 1.133 177.765 176.600 0.054 0.000 0.995 6 E CA 0.758 57.187 56.400 0.048 0.000 0.836 6 E CB 0.243 29.965 29.700 0.038 0.000 0.763 6 E HN 0.472 nan 8.360 nan 0.000 0.491 7 N N 0.459 119.195 118.700 0.059 0.000 2.270 7 N HA 0.041 4.755 4.740 -0.042 0.000 0.198 7 N C -0.286 175.274 175.510 0.084 0.000 1.117 7 N CA 0.100 53.189 53.050 0.065 0.000 0.845 7 N CB 0.450 38.973 38.487 0.059 0.000 0.980 7 N HN 0.124 nan 8.380 nan 0.000 0.486 8 I N 1.422 122.048 120.570 0.093 0.000 2.533 8 I HA 0.018 4.163 4.170 -0.042 0.000 0.284 8 I C 1.166 177.357 176.117 0.124 0.000 1.109 8 I CA 0.328 61.698 61.300 0.117 0.000 1.412 8 I CB 0.669 38.739 38.000 0.116 0.000 1.396 8 I HN -0.146 nan 8.210 nan 0.000 0.543 9 K N 5.542 126.039 120.400 0.161 0.000 2.438 9 K HA 0.260 4.555 4.320 -0.042 0.000 0.206 9 K C -0.561 176.205 176.600 0.277 0.000 1.081 9 K CA 0.004 56.390 56.287 0.166 0.000 1.053 9 K CB 0.927 33.501 32.500 0.123 0.000 0.908 9 K HN 0.431 nan 8.250 nan 0.000 0.556 10 F N 0.603 120.603 119.950 0.083 0.000 2.604 10 F HA 0.376 4.879 4.527 -0.039 0.000 0.316 10 F C -1.658 174.207 175.800 0.108 0.000 1.136 10 F CA -1.606 56.450 58.000 0.094 0.000 0.989 10 F CB 1.458 40.518 39.000 0.100 0.000 1.258 10 F HN -0.351 nan 8.300 nan 0.000 0.451 11 V N 7.119 126.946 119.914 -0.145 0.000 2.444 11 V HA 0.515 4.610 4.120 -0.042 0.000 0.294 11 V C -0.242 175.603 176.094 -0.414 0.000 1.022 11 V CA -0.610 61.563 62.300 -0.213 0.000 0.850 11 V CB 1.784 33.578 31.823 -0.048 0.000 0.992 11 V HN 0.594 nan 8.190 nan 0.000 0.426 12 I N 3.764 124.112 120.570 -0.370 0.000 2.378 12 I HA 0.504 4.649 4.170 -0.042 0.000 0.291 12 I C 0.053 176.001 176.117 -0.282 0.000 0.992 12 I CA -0.148 60.979 61.300 -0.288 0.000 1.154 12 I CB 2.106 40.028 38.000 -0.130 0.000 1.315 12 I HN 0.578 nan 8.210 nan 0.000 0.448 13 T N 3.725 118.166 114.554 -0.188 0.000 2.863 13 T HA 0.252 4.577 4.350 -0.042 0.000 0.285 13 T C -0.671 173.904 174.700 -0.207 0.000 1.009 13 T CA -0.577 61.375 62.100 -0.247 0.000 0.989 13 T CB 1.460 70.397 68.868 0.115 0.000 1.004 13 T HN 0.651 nan 8.240 nan 0.000 0.455 14 D N 2.453 122.677 120.400 -0.293 0.000 2.360 14 D HA 0.285 4.900 4.640 -0.042 0.000 0.242 14 D C 0.981 177.290 176.300 0.016 0.000 1.184 14 D CA -0.258 53.717 54.000 -0.042 0.000 0.930 14 D CB 0.889 41.708 40.800 0.031 0.000 1.161 14 D HN 0.216 nan 8.370 nan 0.000 0.447 15 V N 0.697 120.645 119.914 0.058 0.000 2.502 15 V HA 0.053 4.148 4.120 -0.042 0.000 0.234 15 V C 0.319 176.449 176.094 0.059 0.000 1.072 15 V CA 0.619 62.968 62.300 0.083 0.000 1.094 15 V CB -0.383 31.506 31.823 0.111 0.000 0.761 15 V HN 0.605 nan 8.190 nan 0.000 0.489 16 D N 0.801 121.226 120.400 0.041 0.000 2.383 16 D HA 0.357 4.971 4.640 -0.042 0.000 0.252 16 D C 1.145 177.456 176.300 0.018 0.000 1.166 16 D CA 1.346 55.351 54.000 0.008 0.000 0.879 16 D CB 1.116 41.919 40.800 0.005 0.000 1.164 16 D HN 0.548 nan 8.370 nan 0.000 0.462 17 G N 1.237 110.039 108.800 0.003 0.000 2.225 17 G HA2 -0.311 3.624 3.960 -0.042 0.000 0.254 17 G HA3 -0.311 3.624 3.960 -0.042 0.000 0.254 17 G C 0.872 175.793 174.900 0.035 0.000 0.988 17 G CA 0.388 45.498 45.100 0.016 0.000 0.625 17 G HN 0.471 nan 8.290 nan 0.000 0.527 18 V N 0.219 120.161 119.914 0.046 0.000 2.870 18 V HA 0.335 4.430 4.120 -0.042 0.000 0.232 18 V C 2.409 178.552 176.094 0.082 0.000 1.161 18 V CA 1.191 63.531 62.300 0.067 0.000 1.204 18 V CB -0.243 31.622 31.823 0.070 0.000 1.003 18 V HN 0.218 nan 8.190 nan 0.000 0.499 19 L N 1.061 122.337 121.223 0.088 0.000 2.554 19 L HA 0.118 4.432 4.340 -0.042 0.000 0.226 19 L C 1.055 177.963 176.870 0.063 0.000 1.137 19 L CA 0.956 55.869 54.840 0.122 0.000 0.863 19 L CB -0.401 41.782 42.059 0.206 0.000 0.985 19 L HN 0.604 nan 8.230 nan 0.000 0.451 20 T N -5.286 109.259 114.554 -0.014 0.000 2.864 20 T HA 0.211 4.536 4.350 -0.042 0.000 0.289 20 T C 0.243 174.929 174.700 -0.023 0.000 1.082 20 T CA -0.565 61.481 62.100 -0.090 0.000 1.009 20 T CB 1.903 70.652 68.868 -0.197 0.000 1.234 20 T HN 0.083 nan 8.240 nan 0.000 0.526 21 D N -1.117 119.272 120.400 -0.018 0.000 2.319 21 D HA 0.258 4.873 4.640 -0.042 0.000 0.230 21 D C 1.549 177.845 176.300 -0.006 0.000 1.094 21 D CA 0.517 54.528 54.000 0.017 0.000 0.856 21 D CB -0.615 40.213 40.800 0.047 0.000 0.915 21 D HN 1.305 nan 8.370 nan 0.000 0.517 22 G N -0.276 108.499 108.800 -0.042 0.000 2.213 22 G HA2 -0.276 3.659 3.960 -0.042 0.000 0.236 22 G HA3 -0.276 3.659 3.960 -0.042 0.000 0.236 22 G C 0.139 174.989 174.900 -0.082 0.000 0.991 22 G CA -0.087 44.988 45.100 -0.042 0.000 0.629 22 G HN 0.469 nan 8.290 nan 0.000 0.517 23 Q N -0.120 119.595 119.800 -0.142 0.000 2.340 23 Q HA 0.641 4.956 4.340 -0.042 0.000 0.249 23 Q C -0.075 175.699 176.000 -0.376 0.000 0.957 23 Q CA 0.144 55.793 55.803 -0.256 0.000 0.882 23 Q CB 1.213 29.737 28.738 -0.356 0.000 1.235 23 Q HN 0.404 nan 8.270 nan 0.000 0.439 24 L N 3.267 124.327 121.223 -0.273 0.000 2.345 24 L HA 0.306 4.620 4.340 -0.042 0.000 0.274 24 L C -0.728 176.116 176.870 -0.043 0.000 0.999 24 L CA -0.705 54.061 54.840 -0.122 0.000 0.849 24 L CB 0.876 43.020 42.059 0.143 0.000 1.220 24 L HN 0.540 nan 8.230 nan 0.000 0.422 25 H N 3.467 122.598 119.070 0.101 0.000 2.761 25 H HA 0.257 4.788 4.556 -0.042 0.000 0.284 25 H C -0.936 174.471 175.328 0.131 0.000 1.105 25 H CA -0.205 55.904 56.048 0.101 0.000 1.352 25 H CB 0.493 30.267 29.762 0.020 0.000 1.423 25 H HN 0.322 nan 8.280 nan 0.000 0.464 26 Y N 2.520 122.872 120.300 0.088 0.000 2.387 26 Y HA 0.131 4.655 4.550 -0.043 0.000 0.330 26 Y C 0.753 176.678 175.900 0.042 0.000 1.133 26 Y CA -0.541 57.588 58.100 0.047 0.000 1.152 26 Y CB 1.193 39.669 38.460 0.026 0.000 1.215 26 Y HN 0.632 nan 8.280 nan 0.000 0.466 27 D N 0.278 120.779 120.400 0.169 0.000 2.666 27 D HA 0.403 5.017 4.640 -0.042 0.000 0.252 27 D C 0.652 177.032 176.300 0.133 0.000 1.143 27 D CA -0.481 53.590 54.000 0.118 0.000 1.096 27 D CB 0.503 41.337 40.800 0.057 0.000 1.260 27 D HN 0.467 nan 8.370 nan 0.000 0.633 28 A N -0.764 122.107 122.820 0.085 0.000 2.178 28 A HA -0.133 4.161 4.320 -0.042 0.000 0.218 28 A C 0.998 178.626 177.584 0.073 0.000 1.157 28 A CA 1.204 53.290 52.037 0.081 0.000 0.689 28 A CB -1.098 17.932 19.000 0.050 0.000 0.787 28 A HN 0.604 nan 8.150 nan 0.000 0.465 29 N N -1.273 117.454 118.700 0.046 0.000 2.234 29 N HA 0.435 5.150 4.740 -0.042 0.000 0.227 29 N C 0.547 176.034 175.510 -0.038 0.000 1.151 29 N CA 0.471 53.530 53.050 0.014 0.000 0.865 29 N CB 0.971 39.458 38.487 0.001 0.000 1.066 29 N HN 0.577 nan 8.380 nan 0.000 0.515 30 G N 0.765 109.516 108.800 -0.082 0.000 2.378 30 G HA2 -0.194 3.741 3.960 -0.042 0.000 0.198 30 G HA3 -0.194 3.741 3.960 -0.042 0.000 0.198 30 G C -1.312 173.239 174.900 -0.582 0.000 1.223 30 G CA -0.962 43.901 45.100 -0.395 0.000 1.088 30 G HN 0.182 nan 8.290 nan 0.000 0.530 31 E N 0.652 120.489 120.200 -0.606 0.000 2.417 31 E HA 0.386 4.711 4.350 -0.042 0.000 0.261 31 E C 1.043 177.547 176.600 -0.161 0.000 1.000 31 E CA 0.486 56.657 56.400 -0.382 0.000 0.919 31 E CB 1.204 30.753 29.700 -0.252 0.000 0.955 31 E HN 0.976 nan 8.360 nan 0.000 0.455 32 A N 4.633 127.414 122.820 -0.064 0.000 2.192 32 A HA 0.246 4.541 4.320 -0.042 0.000 0.208 32 A C 0.591 178.181 177.584 0.012 0.000 1.220 32 A CA 0.226 52.255 52.037 -0.014 0.000 0.900 32 A CB 0.614 19.622 19.000 0.013 0.000 0.937 32 A HN 0.531 nan 8.150 nan 0.000 0.487 33 I N -0.146 120.452 120.570 0.046 0.000 2.752 33 I HA 0.313 4.458 4.170 -0.042 0.000 0.295 33 I C -1.310 174.865 176.117 0.097 0.000 1.219 33 I CA -0.624 60.709 61.300 0.055 0.000 1.030 33 I CB 2.579 40.584 38.000 0.008 0.000 1.259 33 I HN -0.044 nan 8.210 nan 0.000 0.423 34 K N 3.402 123.825 120.400 0.039 0.000 2.397 34 K HA 0.566 4.861 4.320 -0.042 0.000 0.253 34 K C -1.152 175.286 176.600 -0.270 0.000 0.932 34 K CA -0.632 55.578 56.287 -0.128 0.000 0.795 34 K CB 2.359 34.767 32.500 -0.154 0.000 1.159 34 K HN 0.434 nan 8.250 nan 0.000 0.424 35 S N 3.095 118.581 115.700 -0.356 0.000 2.448 35 S HA 0.449 4.893 4.470 -0.042 0.000 0.320 35 S C -0.702 173.591 174.600 -0.510 0.000 1.071 35 S CA -0.659 57.381 58.200 -0.268 0.000 1.113 35 S CB 0.065 63.249 63.200 -0.027 0.000 0.972 35 S HN 0.315 nan 8.310 nan 0.000 0.465 36 F N 1.123 121.082 119.950 0.014 0.000 2.461 36 F HA 0.480 4.982 4.527 -0.042 0.000 0.337 36 F C 0.669 176.487 175.800 0.031 0.000 1.079 36 F CA -0.986 57.022 58.000 0.013 0.000 1.032 36 F CB 0.780 39.763 39.000 -0.028 0.000 1.327 36 F HN 0.495 nan 8.300 nan 0.000 0.491 37 H N -0.638 118.523 119.070 0.152 0.000 2.489 37 H HA 0.313 4.845 4.556 -0.040 0.000 0.343 37 H C 0.453 175.812 175.328 0.053 0.000 1.086 37 H CA -0.520 55.571 56.048 0.072 0.000 1.198 37 H CB 1.926 31.717 29.762 0.049 0.000 1.490 37 H HN 0.462 nan 8.280 nan 0.000 0.504 38 V N 5.498 125.364 119.914 -0.079 0.000 2.392 38 V HA -0.200 3.895 4.120 -0.042 0.000 0.249 38 V C 1.908 178.098 176.094 0.159 0.000 1.059 38 V CA 2.006 64.323 62.300 0.028 0.000 1.051 38 V CB -0.306 31.483 31.823 -0.057 0.000 0.658 38 V HN 0.813 nan 8.190 nan 0.000 0.455 39 R N -0.481 120.259 120.500 0.400 0.000 2.148 39 R HA -0.076 4.239 4.340 -0.042 0.000 0.223 39 R C 1.919 178.295 176.300 0.126 0.000 1.088 39 R CA 1.362 57.592 56.100 0.216 0.000 0.985 39 R CB -0.366 30.034 30.300 0.166 0.000 0.880 39 R HN 0.549 nan 8.270 nan 0.000 0.451 40 D N 0.126 120.615 120.400 0.148 0.000 2.117 40 D HA -0.075 4.540 4.640 -0.042 0.000 0.198 40 D C 1.939 178.210 176.300 -0.048 0.000 0.982 40 D CA 1.425 55.461 54.000 0.060 0.000 0.828 40 D CB -0.428 40.388 40.800 0.027 0.000 0.967 40 D HN 0.316 nan 8.370 nan 0.000 0.464 41 G N 1.016 109.802 108.800 -0.024 0.000 2.440 41 G HA2 -0.228 3.707 3.960 -0.042 0.000 0.218 41 G HA3 -0.228 3.707 3.960 -0.042 0.000 0.218 41 G C 1.598 176.487 174.900 -0.019 0.000 1.154 41 G CA 0.487 45.544 45.100 -0.071 0.000 0.767 41 G HN 0.217 nan 8.290 nan 0.000 0.552 42 L N 1.584 122.831 121.223 0.040 0.000 2.056 42 L HA 0.187 4.502 4.340 -0.042 0.000 0.207 42 L C 2.823 179.749 176.870 0.094 0.000 1.078 42 L CA 2.137 57.026 54.840 0.082 0.000 0.749 42 L CB -1.034 41.088 42.059 0.105 0.000 0.901 42 L HN 0.169 nan 8.230 nan 0.000 0.433 43 G N -0.277 108.578 108.800 0.092 0.000 2.442 43 G HA2 -0.270 3.665 3.960 -0.042 0.000 0.219 43 G HA3 -0.270 3.665 3.960 -0.042 0.000 0.219 43 G C 1.660 176.681 174.900 0.201 0.000 1.141 43 G CA 1.218 46.405 45.100 0.146 0.000 0.763 43 G HN 0.469 nan 8.290 nan 0.000 0.554 44 I N 0.358 120.983 120.570 0.092 0.000 2.179 44 I HA -0.146 3.999 4.170 -0.042 0.000 0.242 44 I C 2.660 178.812 176.117 0.059 0.000 1.088 44 I CA 1.046 62.361 61.300 0.025 0.000 1.357 44 I CB -0.070 37.789 38.000 -0.236 0.000 1.051 44 I HN 0.002 nan 8.210 nan 0.000 0.409 45 K N 0.475 120.898 120.400 0.039 0.000 2.097 45 K HA -0.109 4.186 4.320 -0.042 0.000 0.206 45 K C 1.994 178.640 176.600 0.076 0.000 1.049 45 K CA 1.579 57.895 56.287 0.048 0.000 0.933 45 K CB -0.473 32.053 32.500 0.043 0.000 0.717 45 K HN 0.395 nan 8.250 nan 0.000 0.442 46 M N 0.356 120.023 119.600 0.111 0.000 2.175 46 M HA -0.093 4.362 4.480 -0.042 0.000 0.264 46 M C 2.227 178.599 176.300 0.119 0.000 1.063 46 M CA 1.276 56.654 55.300 0.129 0.000 1.119 46 M CB -0.402 32.311 32.600 0.188 0.000 1.377 46 M HN -0.005 nan 8.290 nan 0.000 0.415 47 L N -0.105 121.196 121.223 0.130 0.000 1.970 47 L HA -0.244 4.071 4.340 -0.042 0.000 0.212 47 L C 2.638 179.571 176.870 0.104 0.000 1.071 47 L CA 1.528 56.442 54.840 0.123 0.000 0.751 47 L CB -0.573 41.578 42.059 0.154 0.000 0.889 47 L HN 0.344 nan 8.230 nan 0.000 0.432 48 M N -0.474 119.185 119.600 0.097 0.000 2.106 48 M HA -0.281 4.173 4.480 -0.042 0.000 0.259 48 M C 1.892 178.227 176.300 0.058 0.000 1.068 48 M CA 2.079 57.426 55.300 0.078 0.000 1.100 48 M CB -0.625 32.011 32.600 0.061 0.000 1.351 48 M HN 0.239 nan 8.290 nan 0.000 0.404 49 D N 0.251 120.681 120.400 0.050 0.000 2.263 49 D HA -0.091 4.523 4.640 -0.042 0.000 0.208 49 D C 1.369 177.690 176.300 0.035 0.000 0.971 49 D CA 1.319 55.338 54.000 0.031 0.000 0.867 49 D CB 0.175 40.987 40.800 0.021 0.000 0.929 49 D HN 0.325 nan 8.370 nan 0.000 0.492 50 A N -0.314 122.538 122.820 0.053 0.000 2.379 50 A HA 0.186 4.481 4.320 -0.042 0.000 0.236 50 A C 0.302 177.918 177.584 0.054 0.000 1.272 50 A CA 0.303 52.371 52.037 0.052 0.000 0.886 50 A CB 0.096 19.137 19.000 0.068 0.000 0.962 50 A HN 0.166 nan 8.150 nan 0.000 0.504 51 D N -0.898 119.534 120.400 0.053 0.000 2.981 51 D HA -0.142 4.473 4.640 -0.042 0.000 0.223 51 D C -0.283 176.062 176.300 0.075 0.000 1.151 51 D CA 1.040 55.072 54.000 0.054 0.000 0.827 51 D CB -1.535 39.288 40.800 0.039 0.000 1.101 51 D HN 0.591 nan 8.370 nan 0.000 0.426 52 I N 1.152 121.781 120.570 0.098 0.000 2.328 52 I HA 0.129 4.274 4.170 -0.042 0.000 0.287 52 I C 1.074 177.296 176.117 0.174 0.000 1.012 52 I CA -0.593 60.789 61.300 0.137 0.000 1.195 52 I CB 1.109 39.184 38.000 0.125 0.000 1.350 52 I HN -0.220 nan 8.210 nan 0.000 0.464 53 Q N 4.084 124.026 119.800 0.238 0.000 2.417 53 Q HA 0.466 4.781 4.340 -0.042 0.000 0.241 53 Q C -0.823 175.416 176.000 0.399 0.000 1.008 53 Q CA -0.266 55.718 55.803 0.301 0.000 0.901 53 Q CB 1.924 30.831 28.738 0.282 0.000 1.259 53 Q HN 0.430 nan 8.270 nan 0.000 0.489 54 V N 0.537 120.641 119.914 0.318 0.000 2.638 54 V HA 0.750 4.845 4.120 -0.042 0.000 0.306 54 V C -0.938 175.288 176.094 0.219 0.000 1.052 54 V CA -0.699 61.726 62.300 0.208 0.000 0.885 54 V CB 1.735 33.645 31.823 0.146 0.000 0.999 54 V HN 0.856 nan 8.190 nan 0.000 0.424 55 A N 3.831 126.712 122.820 0.101 0.000 2.413 55 A HA 0.963 5.258 4.320 -0.042 0.000 0.307 55 A C -1.222 176.407 177.584 0.076 0.000 1.087 55 A CA -0.653 51.477 52.037 0.154 0.000 0.750 55 A CB 2.112 21.253 19.000 0.233 0.000 1.296 55 A HN 0.660 nan 8.150 nan 0.000 0.423 56 V N 1.770 121.768 119.914 0.140 0.000 2.555 56 V HA 0.525 4.620 4.120 -0.042 0.000 0.302 56 V C -0.528 175.672 176.094 0.177 0.000 1.038 56 V CA -0.456 61.904 62.300 0.099 0.000 0.887 56 V CB 1.590 33.434 31.823 0.035 0.000 0.991 56 V HN 0.766 nan 8.190 nan 0.000 0.434 57 L N 3.503 124.820 121.223 0.155 0.000 2.381 57 L HA 0.771 5.086 4.340 -0.042 0.000 0.274 57 L C -0.484 176.483 176.870 0.162 0.000 0.988 57 L CA -0.014 54.954 54.840 0.214 0.000 0.824 57 L CB 2.036 44.252 42.059 0.262 0.000 1.263 57 L HN 0.769 nan 8.230 nan 0.000 0.410 58 S N 1.439 117.236 115.700 0.162 0.000 2.533 58 S HA 0.495 4.939 4.470 -0.042 0.000 0.271 58 S C 0.486 175.153 174.600 0.111 0.000 1.143 58 S CA 0.003 58.273 58.200 0.118 0.000 0.891 58 S CB 1.787 65.043 63.200 0.094 0.000 1.105 58 S HN 0.769 nan 8.310 nan 0.000 0.468 59 G N 2.378 111.228 108.800 0.083 0.000 2.813 59 G HA2 0.164 4.098 3.960 -0.042 0.000 0.209 59 G HA3 0.164 4.098 3.960 -0.042 0.000 0.209 59 G C 0.239 175.176 174.900 0.062 0.000 1.150 59 G CA -0.111 45.030 45.100 0.069 0.000 0.785 59 G HN 0.623 nan 8.290 nan 0.000 0.535 60 R N 1.194 121.729 120.500 0.059 0.000 2.272 60 R HA 0.247 4.562 4.340 -0.042 0.000 0.323 60 R C -1.517 174.807 176.300 0.041 0.000 1.002 60 R CA -0.696 55.429 56.100 0.043 0.000 0.900 60 R CB 1.222 31.539 30.300 0.029 0.000 1.151 60 R HN -0.013 nan 8.270 nan 0.000 0.507 61 D N 2.104 122.530 120.400 0.042 0.000 2.277 61 D HA 0.181 4.796 4.640 -0.042 0.000 0.249 61 D C -0.583 175.724 176.300 0.012 0.000 1.134 61 D CA 0.119 54.142 54.000 0.038 0.000 0.863 61 D CB 1.119 41.955 40.800 0.059 0.000 1.143 61 D HN 0.498 nan 8.370 nan 0.000 0.458 62 S N 2.615 118.315 115.700 -0.001 0.000 2.579 62 S HA 0.555 5.000 4.470 -0.042 0.000 0.272 62 S C -2.369 172.219 174.600 -0.020 0.000 1.141 62 S CA -1.005 57.187 58.200 -0.013 0.000 0.843 62 S CB 2.432 65.621 63.200 -0.018 0.000 1.122 62 S HN 0.263 nan 8.310 nan 0.000 0.468 63 P HA 0.130 nan 4.420 nan 0.000 0.229 63 P C 1.389 178.673 177.300 -0.027 0.000 1.160 63 P CA 0.462 63.546 63.100 -0.027 0.000 0.777 63 P CB -0.070 31.619 31.700 -0.018 0.000 0.814 64 I N -0.530 120.038 120.570 -0.004 0.000 2.202 64 I HA -0.209 3.935 4.170 -0.042 0.000 0.242 64 I C 2.419 178.560 176.117 0.041 0.000 1.091 64 I CA 0.930 62.250 61.300 0.034 0.000 1.368 64 I CB -0.708 37.330 38.000 0.064 0.000 1.058 64 I HN -0.078 nan 8.210 nan 0.000 0.410 65 L N 1.172 122.419 121.223 0.040 0.000 2.046 65 L HA -0.168 4.146 4.340 -0.042 0.000 0.208 65 L C 2.567 179.330 176.870 -0.179 0.000 1.077 65 L CA 1.781 56.621 54.840 -0.000 0.000 0.747 65 L CB -0.689 41.381 42.059 0.019 0.000 0.896 65 L HN 0.077 nan 8.230 nan 0.000 0.432 66 R N -1.090 119.303 120.500 -0.178 0.000 2.096 66 R HA -0.165 4.150 4.340 -0.042 0.000 0.235 66 R C 2.332 178.494 176.300 -0.230 0.000 1.127 66 R CA 1.135 57.075 56.100 -0.267 0.000 0.968 66 R CB -0.337 29.857 30.300 -0.177 0.000 0.861 66 R HN 0.195 nan 8.270 nan 0.000 0.440 67 R N 1.147 121.553 120.500 -0.156 0.000 2.092 67 R HA -0.102 4.212 4.340 -0.042 0.000 0.231 67 R C 2.023 178.204 176.300 -0.198 0.000 1.119 67 R CA 1.561 57.580 56.100 -0.136 0.000 0.970 67 R CB -0.299 29.953 30.300 -0.079 0.000 0.864 67 R HN -0.039 nan 8.270 nan 0.000 0.440 68 R N 0.342 120.667 120.500 -0.292 0.000 2.062 68 R HA 0.103 4.418 4.340 -0.042 0.000 0.229 68 R C 2.160 178.210 176.300 -0.417 0.000 1.128 68 R CA 1.690 57.506 56.100 -0.473 0.000 0.960 68 R CB -0.699 28.982 30.300 -1.032 0.000 0.855 68 R HN 0.351 nan 8.270 nan 0.000 0.432 69 I N 0.511 120.835 120.570 -0.410 0.000 2.264 69 I HA -0.288 3.857 4.170 -0.042 0.000 0.248 69 I C 2.208 178.172 176.117 -0.256 0.000 1.111 69 I CA 1.485 62.564 61.300 -0.368 0.000 1.382 69 I CB -0.392 37.284 38.000 -0.539 0.000 1.060 69 I HN 0.336 nan 8.210 nan 0.000 0.418 70 A N 0.294 122.979 122.820 -0.224 0.000 1.897 70 A HA -0.194 4.101 4.320 -0.042 0.000 0.215 70 A C 1.921 179.439 177.584 -0.111 0.000 1.181 70 A CA 1.722 53.680 52.037 -0.132 0.000 0.620 70 A CB -0.472 18.466 19.000 -0.104 0.000 0.821 70 A HN 0.315 nan 8.150 nan 0.000 0.443 71 D N 0.167 120.486 120.400 -0.135 0.000 2.144 71 D HA -0.104 4.511 4.640 -0.042 0.000 0.199 71 D C 1.753 177.991 176.300 -0.103 0.000 0.984 71 D CA 0.968 54.902 54.000 -0.110 0.000 0.834 71 D CB -0.272 40.454 40.800 -0.123 0.000 0.955 71 D HN 0.449 nan 8.370 nan 0.000 0.465 72 L N -0.574 120.566 121.223 -0.138 0.000 2.395 72 L HA 0.109 4.424 4.340 -0.042 0.000 0.218 72 L C 1.403 178.227 176.870 -0.077 0.000 1.130 72 L CA 0.540 55.306 54.840 -0.123 0.000 0.826 72 L CB -0.165 41.785 42.059 -0.183 0.000 0.941 72 L HN 0.132 nan 8.230 nan 0.000 0.451 73 G N 1.051 109.811 108.800 -0.067 0.000 2.182 73 G HA2 -0.276 3.659 3.960 -0.042 0.000 0.248 73 G HA3 -0.276 3.659 3.960 -0.042 0.000 0.248 73 G C 0.133 175.036 174.900 0.004 0.000 1.042 73 G CA -0.252 44.833 45.100 -0.026 0.000 0.775 73 G HN 0.268 nan 8.290 nan 0.000 0.501 74 I N -0.109 120.460 120.570 -0.003 0.000 2.416 74 I HA 0.226 4.371 4.170 -0.042 0.000 0.288 74 I C 1.412 177.629 176.117 0.166 0.000 1.051 74 I CA 0.072 61.409 61.300 0.061 0.000 1.375 74 I CB 1.446 39.456 38.000 0.017 0.000 1.407 74 I HN 0.180 nan 8.210 nan 0.000 0.516 75 K N 5.106 125.602 120.400 0.159 0.000 2.244 75 K HA 0.174 4.469 4.320 -0.042 0.000 0.200 75 K C -0.060 176.563 176.600 0.038 0.000 1.052 75 K CA 0.380 56.742 56.287 0.124 0.000 0.980 75 K CB 0.404 32.929 32.500 0.042 0.000 0.838 75 K HN 0.314 nan 8.250 nan 0.000 0.481 76 L N 2.324 123.595 121.223 0.079 0.000 2.272 76 L HA 0.385 4.699 4.340 -0.042 0.000 0.289 76 L C -0.722 176.192 176.870 0.072 0.000 1.032 76 L CA -0.356 54.450 54.840 -0.055 0.000 0.810 76 L CB 0.769 42.892 42.059 0.107 0.000 1.205 76 L HN 0.129 nan 8.230 nan 0.000 0.422 77 F N 1.286 121.123 119.950 -0.189 0.000 2.719 77 F HA 0.700 5.201 4.527 -0.042 0.000 0.309 77 F C -1.581 173.987 175.800 -0.387 0.000 1.138 77 F CA -1.613 56.296 58.000 -0.152 0.000 0.943 77 F CB 1.231 40.178 39.000 -0.089 0.000 1.304 77 F HN 0.112 nan 8.300 nan 0.000 0.445 78 F N 2.753 122.878 119.950 0.291 0.000 2.579 78 F HA 0.655 5.156 4.527 -0.043 0.000 0.325 78 F C -1.276 174.650 175.800 0.211 0.000 1.162 78 F CA -0.781 57.332 58.000 0.189 0.000 0.946 78 F CB 1.863 40.926 39.000 0.105 0.000 1.211 78 F HN 0.353 nan 8.300 nan 0.000 0.447 79 L N 2.038 123.489 121.223 0.380 0.000 2.334 79 L HA 0.710 5.025 4.340 -0.042 0.000 0.273 79 L C 0.823 177.810 176.870 0.195 0.000 1.013 79 L CA -0.330 54.657 54.840 0.244 0.000 0.816 79 L CB 1.575 43.750 42.059 0.193 0.000 1.278 79 L HN 0.780 nan 8.230 nan 0.000 0.431 80 G N 1.860 110.740 108.800 0.134 0.000 2.162 80 G HA2 -0.322 3.613 3.960 -0.042 0.000 0.260 80 G HA3 -0.322 3.613 3.960 -0.042 0.000 0.260 80 G C 0.474 175.428 174.900 0.090 0.000 0.976 80 G CA 0.558 45.718 45.100 0.099 0.000 0.655 80 G HN 0.559 nan 8.290 nan 0.000 0.533 81 K N 0.566 121.030 120.400 0.108 0.000 2.268 81 K HA 0.679 4.974 4.320 -0.042 0.000 0.276 81 K C 1.501 178.122 176.600 0.035 0.000 1.080 81 K CA -0.674 55.650 56.287 0.061 0.000 0.910 81 K CB 0.272 32.800 32.500 0.047 0.000 1.163 81 K HN 0.103 nan 8.250 nan 0.000 0.465 82 L N 1.896 123.128 121.223 0.017 0.000 2.291 82 L HA 0.031 4.346 4.340 -0.042 0.000 0.214 82 L C 0.791 177.649 176.870 -0.021 0.000 1.120 82 L CA 0.668 55.511 54.840 0.005 0.000 0.799 82 L CB 0.139 42.202 42.059 0.006 0.000 0.925 82 L HN 0.670 nan 8.230 nan 0.000 0.446 83 E N 1.004 121.182 120.200 -0.037 0.000 1.893 83 E HA 0.013 4.338 4.350 -0.042 0.000 0.269 83 E C 0.399 176.944 176.600 -0.092 0.000 1.129 83 E CA 0.034 56.396 56.400 -0.062 0.000 0.904 83 E CB 0.826 30.490 29.700 -0.060 0.000 1.077 83 E HN 0.281 nan 8.360 nan 0.000 0.407 84 K N 2.336 122.671 120.400 -0.109 0.000 2.167 84 K HA -0.086 4.209 4.320 -0.042 0.000 0.203 84 K C 1.730 178.192 176.600 -0.229 0.000 1.052 84 K CA 0.405 56.604 56.287 -0.146 0.000 0.956 84 K CB 0.273 32.672 32.500 -0.168 0.000 0.735 84 K HN 0.414 nan 8.250 nan 0.000 0.451 85 E N 0.845 120.901 120.200 -0.239 0.000 2.049 85 E HA -0.244 4.081 4.350 -0.042 0.000 0.198 85 E C 2.007 178.435 176.600 -0.287 0.000 1.007 85 E CA 1.732 57.953 56.400 -0.298 0.000 0.809 85 E CB -0.022 29.587 29.700 -0.152 0.000 0.749 85 E HN 0.149 nan 8.360 nan 0.000 0.450 86 T N -0.412 114.075 114.554 -0.111 0.000 2.821 86 T HA -0.070 4.255 4.350 -0.042 0.000 0.267 86 T C 1.784 176.422 174.700 -0.103 0.000 1.046 86 T CA 1.631 63.720 62.100 -0.018 0.000 1.139 86 T CB -0.279 68.568 68.868 -0.035 0.000 0.871 86 T HN 0.319 nan 8.240 nan 0.000 0.454 87 A N 0.201 122.906 122.820 -0.191 0.000 1.933 87 A HA -0.075 4.220 4.320 -0.042 0.000 0.218 87 A C 2.824 180.384 177.584 -0.040 0.000 1.175 87 A CA 1.735 53.632 52.037 -0.234 0.000 0.628 87 A CB -1.384 17.521 19.000 -0.158 0.000 0.814 87 A HN 0.714 nan 8.150 nan 0.000 0.444 88 C N -1.564 117.654 119.300 -0.136 0.000 2.413 88 C HA -0.139 4.296 4.460 -0.042 0.000 0.277 88 C C 2.426 177.395 174.990 -0.035 0.000 1.228 88 C CA 1.102 60.030 59.018 -0.151 0.000 1.731 88 C CB -1.704 25.754 27.740 -0.471 0.000 2.042 88 C HN 0.638 nan 8.230 nan 0.000 0.468 89 F N 1.329 121.323 119.950 0.073 0.000 2.134 89 F HA -0.091 4.411 4.527 -0.040 0.000 0.299 89 F C 2.158 178.017 175.800 0.098 0.000 1.097 89 F CA 1.528 59.574 58.000 0.077 0.000 1.264 89 F CB -1.160 37.857 39.000 0.028 0.000 1.001 89 F HN 0.247 nan 8.300 nan 0.000 0.479 90 D N 0.296 120.848 120.400 0.253 0.000 2.097 90 D HA -0.154 4.461 4.640 -0.042 0.000 0.195 90 D C 2.535 179.025 176.300 0.316 0.000 0.989 90 D CA 1.144 55.280 54.000 0.228 0.000 0.827 90 D CB -0.700 40.173 40.800 0.121 0.000 0.966 90 D HN 0.200 nan 8.370 nan 0.000 0.456 91 L N -0.025 121.442 121.223 0.405 0.000 2.042 91 L HA -0.184 4.131 4.340 -0.042 0.000 0.210 91 L C 2.607 179.684 176.870 0.346 0.000 1.076 91 L CA 0.895 56.001 54.840 0.444 0.000 0.749 91 L CB -0.318 42.080 42.059 0.564 0.000 0.893 91 L HN 0.052 nan 8.230 nan 0.000 0.432 92 M N -0.523 119.309 119.600 0.386 0.000 2.065 92 M HA -0.287 4.168 4.480 -0.042 0.000 0.259 92 M C 2.403 178.746 176.300 0.073 0.000 1.069 92 M CA 1.896 57.355 55.300 0.265 0.000 1.110 92 M CB -0.329 32.475 32.600 0.340 0.000 1.328 92 M HN 0.034 nan 8.290 nan 0.000 0.405 93 K N 0.102 120.574 120.400 0.121 0.000 2.044 93 K HA -0.228 4.067 4.320 -0.042 0.000 0.210 93 K C 1.918 178.520 176.600 0.004 0.000 1.049 93 K CA 1.770 58.093 56.287 0.060 0.000 0.927 93 K CB -0.036 32.513 32.500 0.081 0.000 0.713 93 K HN 0.395 nan 8.250 nan 0.000 0.443 94 Q N -0.982 118.825 119.800 0.012 0.000 2.224 94 Q HA -0.077 4.238 4.340 -0.042 0.000 0.203 94 Q C 1.840 177.760 176.000 -0.132 0.000 0.970 94 Q CA 1.262 57.042 55.803 -0.039 0.000 0.865 94 Q CB 0.027 28.755 28.738 -0.018 0.000 0.922 94 Q HN 0.362 nan 8.270 nan 0.000 0.445 95 A N 0.233 122.891 122.820 -0.269 0.000 2.169 95 A HA 0.268 4.563 4.320 -0.042 0.000 0.212 95 A C 1.504 178.912 177.584 -0.293 0.000 1.153 95 A CA 0.692 52.448 52.037 -0.468 0.000 0.756 95 A CB -0.315 17.890 19.000 -1.325 0.000 0.813 95 A HN 0.424 nan 8.150 nan 0.000 0.471 96 G N -0.737 107.958 108.800 -0.175 0.000 2.225 96 G HA2 -0.042 3.893 3.960 -0.042 0.000 0.264 96 G HA3 -0.042 3.893 3.960 -0.042 0.000 0.264 96 G C 0.190 175.045 174.900 -0.076 0.000 1.060 96 G CA 0.746 45.790 45.100 -0.093 0.000 0.833 96 G HN 1.834 nan 8.290 nan 0.000 0.498 97 V N -3.043 116.824 119.914 -0.078 0.000 3.001 97 V HA 0.973 5.068 4.120 -0.042 0.000 0.314 97 V C 0.532 176.673 176.094 0.078 0.000 1.099 97 V CA -0.029 62.272 62.300 0.001 0.000 0.989 97 V CB 1.720 33.544 31.823 0.000 0.000 1.040 97 V HN 1.153 nan 8.190 nan 0.000 0.434 98 T N -0.077 114.538 114.554 0.102 0.000 2.816 98 T HA 0.664 4.989 4.350 -0.042 0.000 0.282 98 T C 1.301 176.111 174.700 0.185 0.000 0.993 98 T CA 0.099 62.274 62.100 0.125 0.000 0.994 98 T CB 1.349 70.274 68.868 0.094 0.000 1.025 98 T HN 1.579 nan 8.240 nan 0.000 0.529 99 A N 0.112 123.053 122.820 0.202 0.000 1.930 99 A HA -0.004 4.291 4.320 -0.042 0.000 0.217 99 A C 2.141 179.832 177.584 0.179 0.000 1.175 99 A CA 1.659 53.837 52.037 0.236 0.000 0.627 99 A CB -1.106 18.070 19.000 0.292 0.000 0.815 99 A HN 0.950 nan 8.150 nan 0.000 0.443 100 E N 0.123 120.407 120.200 0.140 0.000 2.472 100 E HA -0.110 4.215 4.350 -0.042 0.000 0.200 100 E C 1.595 178.265 176.600 0.116 0.000 1.046 100 E CA 0.931 57.398 56.400 0.112 0.000 0.871 100 E CB -0.210 29.540 29.700 0.083 0.000 0.806 100 E HN 0.732 nan 8.360 nan 0.000 0.533 101 Q N -0.667 119.217 119.800 0.140 0.000 2.247 101 Q HA 0.164 4.478 4.340 -0.042 0.000 0.204 101 Q C -0.479 175.641 176.000 0.200 0.000 0.872 101 Q CA 0.180 56.072 55.803 0.148 0.000 0.951 101 Q CB 1.243 30.063 28.738 0.138 0.000 1.099 101 Q HN 0.024 nan 8.270 nan 0.000 0.501 102 T N 0.610 115.291 114.554 0.212 0.000 2.856 102 T HA 0.689 5.014 4.350 -0.042 0.000 0.283 102 T C -0.781 174.022 174.700 0.171 0.000 1.008 102 T CA -0.612 61.625 62.100 0.229 0.000 0.997 102 T CB 1.780 70.825 68.868 0.294 0.000 0.992 102 T HN 0.131 nan 8.240 nan 0.000 0.454 103 A N 2.363 125.268 122.820 0.141 0.000 2.374 103 A HA 0.822 5.117 4.320 -0.042 0.000 0.317 103 A C -1.758 175.945 177.584 0.198 0.000 1.094 103 A CA -0.706 51.455 52.037 0.207 0.000 0.765 103 A CB 1.202 20.360 19.000 0.263 0.000 1.268 103 A HN 0.832 nan 8.150 nan 0.000 0.438 104 Y N 0.692 121.103 120.300 0.185 0.000 2.512 104 Y HA 0.716 5.239 4.550 -0.046 0.000 0.348 104 Y C -0.972 175.121 175.900 0.321 0.000 0.990 104 Y CA -0.964 57.242 58.100 0.177 0.000 1.033 104 Y CB 1.773 40.337 38.460 0.174 0.000 1.259 104 Y HN 0.738 nan 8.280 nan 0.000 0.461 105 I N 4.759 125.171 120.570 -0.264 0.000 2.478 105 I HA 0.800 4.945 4.170 -0.042 0.000 0.287 105 I C -0.819 175.261 176.117 -0.062 0.000 1.042 105 I CA -0.225 61.103 61.300 0.046 0.000 1.067 105 I CB 1.225 39.176 38.000 -0.082 0.000 1.233 105 I HN 0.779 nan 8.210 nan 0.000 0.431 106 G N 4.396 113.456 108.800 0.433 0.000 2.866 106 G HA2 0.395 4.329 3.960 -0.042 0.000 0.289 106 G HA3 0.395 4.329 3.960 -0.042 0.000 0.289 106 G C -0.827 174.299 174.900 0.376 0.000 1.396 106 G CA -0.042 45.299 45.100 0.402 0.000 0.848 106 G HN 0.616 nan 8.290 nan 0.000 0.515 107 D N -1.587 118.970 120.400 0.263 0.000 2.516 107 D HA 0.176 4.790 4.640 -0.042 0.000 0.241 107 D C -0.611 175.775 176.300 0.143 0.000 1.246 107 D CA 0.113 54.217 54.000 0.174 0.000 0.808 107 D CB 1.239 42.091 40.800 0.087 0.000 1.147 107 D HN 0.240 nan 8.370 nan 0.000 0.527 108 D N -0.809 119.690 120.400 0.165 0.000 2.664 108 D HA 0.299 4.914 4.640 -0.042 0.000 0.292 108 D C 0.846 177.243 176.300 0.161 0.000 1.214 108 D CA -0.393 53.696 54.000 0.149 0.000 0.932 108 D CB 2.060 42.923 40.800 0.105 0.000 1.420 108 D HN -0.257 nan 8.370 nan 0.000 0.471 109 S N -0.670 115.150 115.700 0.200 0.000 2.372 109 S HA -0.151 4.294 4.470 -0.042 0.000 0.227 109 S C 2.001 176.617 174.600 0.027 0.000 1.044 109 S CA 1.423 59.712 58.200 0.149 0.000 1.050 109 S CB -0.230 63.034 63.200 0.107 0.000 0.901 109 S HN 0.436 nan 8.310 nan 0.000 0.447 110 V N 2.288 122.206 119.914 0.007 0.000 2.794 110 V HA -0.169 3.926 4.120 -0.042 0.000 0.260 110 V C 1.460 177.469 176.094 -0.142 0.000 1.103 110 V CA 1.585 63.858 62.300 -0.045 0.000 1.125 110 V CB -0.614 31.203 31.823 -0.011 0.000 0.702 110 V HN 0.478 nan 8.190 nan 0.000 0.494 111 D N -0.730 119.547 120.400 -0.206 0.000 2.360 111 D HA 0.108 4.723 4.640 -0.042 0.000 0.210 111 D C 2.015 177.746 176.300 -0.948 0.000 1.047 111 D CA 0.165 53.834 54.000 -0.553 0.000 0.854 111 D CB 0.424 40.930 40.800 -0.489 0.000 0.936 111 D HN 0.368 nan 8.370 nan 0.000 0.514 112 L N 0.988 121.958 121.223 -0.421 0.000 2.079 112 L HA -0.130 4.185 4.340 -0.042 0.000 0.210 112 L C -0.437 176.327 176.870 -0.177 0.000 1.081 112 L CA 1.490 56.249 54.840 -0.135 0.000 0.752 112 L CB -1.342 40.762 42.059 0.075 0.000 0.896 112 L HN 0.017 nan 8.230 nan 0.000 0.433 113 P HA -0.051 nan 4.420 nan 0.000 0.222 113 P C 1.355 178.462 177.300 -0.322 0.000 1.153 113 P CA 1.206 64.191 63.100 -0.192 0.000 0.798 113 P CB 0.085 31.689 31.700 -0.160 0.000 0.796 114 A N -1.175 121.300 122.820 -0.576 0.000 1.969 114 A HA -0.128 4.167 4.320 -0.042 0.000 0.218 114 A C 1.928 179.130 177.584 -0.637 0.000 1.169 114 A CA 1.151 52.691 52.037 -0.828 0.000 0.635 114 A CB -1.747 16.352 19.000 -1.502 0.000 0.810 114 A HN 0.125 nan 8.150 nan 0.000 0.445 115 F N 0.016 119.754 119.950 -0.354 0.000 2.186 115 F HA -0.128 4.376 4.527 -0.039 0.000 0.299 115 F C 2.764 178.504 175.800 -0.101 0.000 1.090 115 F CA 0.620 58.532 58.000 -0.146 0.000 1.307 115 F CB -0.092 38.878 39.000 -0.051 0.000 1.019 115 F HN 0.289 nan 8.300 nan 0.000 0.489 116 A N -0.054 122.811 122.820 0.075 0.000 2.066 116 A HA 0.079 4.374 4.320 -0.042 0.000 0.218 116 A C 2.217 179.822 177.584 0.035 0.000 1.157 116 A CA 1.211 53.283 52.037 0.058 0.000 0.670 116 A CB -0.837 18.191 19.000 0.047 0.000 0.804 116 A HN 0.296 nan 8.150 nan 0.000 0.453 117 A N -1.569 121.201 122.820 -0.082 0.000 2.067 117 A HA 0.163 4.458 4.320 -0.042 0.000 0.217 117 A C 1.200 178.765 177.584 -0.031 0.000 1.156 117 A CA 0.723 52.667 52.037 -0.155 0.000 0.683 117 A CB -0.607 17.979 19.000 -0.689 0.000 0.808 117 A HN 0.491 nan 8.150 nan 0.000 0.455 118 C N -2.208 117.094 119.300 0.003 0.000 2.325 118 C HA 0.583 5.017 4.460 -0.042 0.000 0.370 118 C C 2.227 177.286 174.990 0.115 0.000 1.217 118 C CA 0.036 59.109 59.018 0.091 0.000 2.254 118 C CB 1.111 28.934 27.740 0.138 0.000 2.282 118 C HN 0.549 nan 8.230 nan 0.000 0.564 119 G N 0.212 109.087 108.800 0.124 0.000 2.453 119 G HA2 0.166 4.101 3.960 -0.042 0.000 0.215 119 G HA3 0.166 4.101 3.960 -0.042 0.000 0.215 119 G C 0.349 175.287 174.900 0.064 0.000 1.147 119 G CA 0.762 45.919 45.100 0.097 0.000 0.802 119 G HN 0.672 nan 8.290 nan 0.000 0.535 120 T N -0.000 114.600 114.554 0.077 0.000 2.893 120 T HA 0.577 4.901 4.350 -0.042 0.000 0.293 120 T C -0.685 174.041 174.700 0.042 0.000 1.027 120 T CA -0.398 61.705 62.100 0.005 0.000 0.988 120 T CB 2.042 70.919 68.868 0.014 0.000 1.043 120 T HN 0.322 nan 8.240 nan 0.000 0.461 121 S N 1.537 117.159 115.700 -0.129 0.000 2.549 121 S HA 0.880 5.325 4.470 -0.042 0.000 0.280 121 S C -1.460 172.898 174.600 -0.403 0.000 1.109 121 S CA -0.857 57.318 58.200 -0.042 0.000 0.905 121 S CB 1.184 64.382 63.200 -0.003 0.000 1.081 121 S HN 0.473 nan 8.310 nan 0.000 0.477 122 F N 0.398 120.334 119.950 -0.024 0.000 2.565 122 F HA 0.804 5.302 4.527 -0.049 0.000 0.313 122 F C 0.238 175.997 175.800 -0.068 0.000 1.091 122 F CA -0.607 57.364 58.000 -0.049 0.000 0.915 122 F CB 2.403 41.386 39.000 -0.029 0.000 1.208 122 F HN 0.991 nan 8.300 nan 0.000 0.453 123 A N 1.914 124.777 122.820 0.071 0.000 2.365 123 A HA 0.794 5.089 4.320 -0.042 0.000 0.318 123 A C -0.581 177.046 177.584 0.071 0.000 1.091 123 A CA -0.840 51.226 52.037 0.049 0.000 0.763 123 A CB 1.048 19.992 19.000 -0.094 0.000 1.248 123 A HN 0.822 nan 8.150 nan 0.000 0.442 124 V N -0.015 119.938 119.914 0.065 0.000 3.237 124 V HA 0.466 4.561 4.120 -0.042 0.000 0.305 124 V C 1.450 177.517 176.094 -0.045 0.000 1.096 124 V CA 0.411 62.723 62.300 0.019 0.000 1.130 124 V CB 0.258 32.086 31.823 0.010 0.000 1.048 124 V HN 1.483 nan 8.190 nan 0.000 0.484 125 A N 1.399 124.178 122.820 -0.067 0.000 2.070 125 A HA -0.091 4.203 4.320 -0.042 0.000 0.220 125 A C 1.484 178.904 177.584 -0.274 0.000 1.159 125 A CA 1.376 53.343 52.037 -0.117 0.000 0.656 125 A CB -0.742 18.258 19.000 -0.001 0.000 0.800 125 A HN 1.108 nan 8.150 nan 0.000 0.453 126 D N -0.470 119.680 120.400 -0.416 0.000 2.388 126 D HA 0.409 5.024 4.640 -0.042 0.000 0.221 126 D C 0.530 176.698 176.300 -0.221 0.000 1.133 126 D CA 0.415 54.148 54.000 -0.445 0.000 0.831 126 D CB -0.504 39.897 40.800 -0.665 0.000 0.962 126 D HN 0.314 nan 8.370 nan 0.000 0.502 127 A N 1.964 124.688 122.820 -0.161 0.000 2.366 127 A HA 0.459 4.753 4.320 -0.042 0.000 0.249 127 A C -2.068 175.397 177.584 -0.198 0.000 1.084 127 A CA -0.987 50.977 52.037 -0.121 0.000 0.794 127 A CB -0.031 18.937 19.000 -0.053 0.000 1.034 127 A HN 0.102 nan 8.150 nan 0.000 0.491 128 P HA 0.094 nan 4.420 nan 0.000 0.274 128 P C 0.821 177.792 177.300 -0.549 0.000 1.237 128 P CA -0.456 62.342 63.100 -0.504 0.000 0.793 128 P CB 0.520 31.697 31.700 -0.872 0.000 0.977 129 I N 1.242 121.558 120.570 -0.423 0.000 2.185 129 I HA -0.285 3.860 4.170 -0.042 0.000 0.246 129 I C 2.417 178.425 176.117 -0.181 0.000 1.088 129 I CA 2.177 63.341 61.300 -0.227 0.000 1.347 129 I CB -1.799 36.148 38.000 -0.088 0.000 1.041 129 I HN 0.465 nan 8.210 nan 0.000 0.415 130 Y N -0.498 119.806 120.300 0.007 0.000 2.421 130 Y HA -0.006 4.537 4.550 -0.012 0.000 0.292 130 Y C 2.419 178.342 175.900 0.037 0.000 1.136 130 Y CA 0.440 58.550 58.100 0.017 0.000 1.255 130 Y CB -1.529 36.945 38.460 0.023 0.000 0.991 130 Y HN -0.127 nan 8.280 nan 0.000 0.552 131 V N 0.778 120.663 119.914 -0.047 0.000 2.446 131 V HA -0.149 3.946 4.120 -0.042 0.000 0.244 131 V C 2.254 178.311 176.094 -0.063 0.000 1.039 131 V CA 1.513 63.866 62.300 0.089 0.000 1.045 131 V CB -0.382 31.499 31.823 0.095 0.000 0.681 131 V HN 0.306 nan 8.190 nan 0.000 0.459 132 K N 0.307 120.631 120.400 -0.126 0.000 2.147 132 K HA -0.177 4.117 4.320 -0.042 0.000 0.205 132 K C 1.996 178.510 176.600 -0.144 0.000 1.049 132 K CA 1.460 57.656 56.287 -0.151 0.000 0.936 132 K CB -0.268 32.148 32.500 -0.141 0.000 0.722 132 K HN 0.446 nan 8.250 nan 0.000 0.446 133 N N 0.290 118.936 118.700 -0.089 0.000 2.409 133 N HA -0.070 4.645 4.740 -0.042 0.000 0.179 133 N C 1.366 176.832 175.510 -0.074 0.000 1.032 133 N CA 0.479 53.490 53.050 -0.066 0.000 0.898 133 N CB 0.190 38.668 38.487 -0.014 0.000 0.971 133 N HN 0.131 nan 8.380 nan 0.000 0.441 134 A N 0.828 123.601 122.820 -0.079 0.000 2.123 134 A HA 0.099 4.394 4.320 -0.042 0.000 0.214 134 A C 1.087 178.534 177.584 -0.229 0.000 1.152 134 A CA 0.173 52.164 52.037 -0.077 0.000 0.728 134 A CB -0.149 18.892 19.000 0.068 0.000 0.814 134 A HN 0.155 nan 8.150 nan 0.000 0.464 135 V N -3.461 116.222 119.914 -0.385 0.000 3.109 135 V HA 0.381 4.476 4.120 -0.042 0.000 0.317 135 V C 0.479 176.389 176.094 -0.308 0.000 1.074 135 V CA -0.419 61.593 62.300 -0.481 0.000 1.033 135 V CB 0.939 32.366 31.823 -0.660 0.000 1.111 135 V HN 0.238 nan 8.190 nan 0.000 0.458 136 D N -0.235 119.976 120.400 -0.316 0.000 2.162 136 D HA 0.029 4.644 4.640 -0.042 0.000 0.203 136 D C 0.259 176.416 176.300 -0.239 0.000 0.967 136 D CA 1.958 55.807 54.000 -0.252 0.000 0.840 136 D CB 0.126 40.765 40.800 -0.269 0.000 0.972 136 D HN 0.867 nan 8.370 nan 0.000 0.482 137 H N -0.491 118.320 119.070 -0.431 0.000 2.877 137 H HA 0.368 4.906 4.556 -0.031 0.000 0.347 137 H C -1.409 173.821 175.328 -0.163 0.000 1.042 137 H CA -0.561 55.311 56.048 -0.293 0.000 1.276 137 H CB 1.546 31.102 29.762 -0.344 0.000 1.681 137 H HN -0.352 nan 8.280 nan 0.000 0.521 138 V N 6.696 126.348 119.914 -0.438 0.000 2.407 138 V HA 0.218 4.312 4.120 -0.042 0.000 0.278 138 V C 0.279 176.343 176.094 -0.051 0.000 1.037 138 V CA -0.620 61.567 62.300 -0.188 0.000 0.900 138 V CB 0.895 32.595 31.823 -0.206 0.000 0.983 138 V HN 0.611 nan 8.190 nan 0.000 0.459 139 L N 3.691 125.000 121.223 0.143 0.000 2.439 139 L HA 0.291 4.606 4.340 -0.042 0.000 0.261 139 L C 1.558 178.474 176.870 0.076 0.000 1.153 139 L CA 0.104 55.054 54.840 0.183 0.000 0.808 139 L CB 1.285 43.428 42.059 0.140 0.000 1.126 139 L HN 0.818 nan 8.230 nan 0.000 0.460 140 S N -1.832 113.917 115.700 0.082 0.000 2.524 140 S HA 0.052 4.497 4.470 -0.042 0.000 0.216 140 S C 0.708 175.355 174.600 0.078 0.000 0.987 140 S CA -0.237 58.000 58.200 0.061 0.000 0.909 140 S CB -0.064 63.169 63.200 0.055 0.000 0.781 140 S HN 0.652 nan 8.310 nan 0.000 0.521 141 T N 2.658 117.251 114.554 0.065 0.000 2.837 141 T HA 0.394 4.719 4.350 -0.042 0.000 0.285 141 T C -0.628 174.147 174.700 0.125 0.000 0.984 141 T CA -0.317 61.829 62.100 0.076 0.000 1.049 141 T CB 0.666 69.536 68.868 0.003 0.000 0.947 141 T HN 0.307 nan 8.240 nan 0.000 0.472 142 H N 0.871 119.930 119.070 -0.019 0.000 2.771 142 H HA 0.405 4.936 4.556 -0.041 0.000 0.364 142 H C 1.215 176.538 175.328 -0.008 0.000 1.133 142 H CA 0.567 56.609 56.048 -0.009 0.000 1.423 142 H CB 0.236 29.995 29.762 -0.005 0.000 1.425 142 H HN 0.813 nan 8.280 nan 0.000 0.606 143 G N 0.305 109.145 108.800 0.066 0.000 2.414 143 G HA2 0.331 4.266 3.960 -0.042 0.000 0.236 143 G HA3 0.331 4.266 3.960 -0.042 0.000 0.236 143 G C 1.022 175.965 174.900 0.071 0.000 1.293 143 G CA 0.102 45.233 45.100 0.052 0.000 0.869 143 G HN 0.990 nan 8.290 nan 0.000 0.556 144 G N 1.344 110.180 108.800 0.060 0.000 2.179 144 G HA2 -0.252 3.683 3.960 -0.042 0.000 0.260 144 G HA3 -0.252 3.683 3.960 -0.042 0.000 0.260 144 G C 1.027 175.990 174.900 0.106 0.000 0.977 144 G CA 0.739 45.886 45.100 0.079 0.000 0.641 144 G HN 0.705 nan 8.290 nan 0.000 0.533 145 K N 0.097 120.506 120.400 0.015 0.000 2.455 145 K HA 0.484 4.779 4.320 -0.042 0.000 0.206 145 K C 1.367 177.728 176.600 -0.398 0.000 1.027 145 K CA 0.381 56.622 56.287 -0.077 0.000 1.113 145 K CB 0.536 33.039 32.500 0.006 0.000 0.850 145 K HN 1.441 nan 8.250 nan 0.000 0.503 146 G N 0.768 109.310 108.800 -0.431 0.000 2.141 146 G HA2 -0.240 3.695 3.960 -0.042 0.000 0.164 146 G HA3 -0.240 3.695 3.960 -0.042 0.000 0.164 146 G C 0.905 175.717 174.900 -0.146 0.000 1.009 146 G CA 0.179 45.050 45.100 -0.381 0.000 0.677 146 G HN 0.310 nan 8.290 nan 0.000 0.508 147 A N -0.123 122.658 122.820 -0.065 0.000 1.898 147 A HA 0.281 4.576 4.320 -0.042 0.000 0.216 147 A C 1.919 179.460 177.584 -0.071 0.000 1.181 147 A CA 2.095 54.107 52.037 -0.042 0.000 0.620 147 A CB -0.424 18.577 19.000 0.002 0.000 0.819 147 A HN 1.213 nan 8.150 nan 0.000 0.442 148 F N 0.553 120.419 119.950 -0.140 0.000 2.126 148 F HA -0.206 4.295 4.527 -0.042 0.000 0.299 148 F C 2.342 178.022 175.800 -0.200 0.000 1.096 148 F CA 2.084 59.983 58.000 -0.169 0.000 1.255 148 F CB 0.014 38.944 39.000 -0.115 0.000 0.997 148 F HN 0.219 nan 8.300 nan 0.000 0.479 149 R N 1.159 121.717 120.500 0.097 0.000 2.092 149 R HA -0.179 4.136 4.340 -0.042 0.000 0.231 149 R C 2.170 178.341 176.300 -0.215 0.000 1.119 149 R CA 1.948 58.027 56.100 -0.035 0.000 0.970 149 R CB -0.892 29.375 30.300 -0.054 0.000 0.864 149 R HN 0.537 nan 8.270 nan 0.000 0.440 150 E N -0.263 119.813 120.200 -0.207 0.000 2.077 150 E HA -0.255 4.070 4.350 -0.042 0.000 0.193 150 E C 1.868 178.284 176.600 -0.306 0.000 0.989 150 E CA 1.625 57.895 56.400 -0.217 0.000 0.800 150 E CB -0.155 29.463 29.700 -0.137 0.000 0.746 150 E HN 0.471 nan 8.360 nan 0.000 0.452 151 M N 0.699 120.029 119.600 -0.451 0.000 2.099 151 M HA -0.154 4.300 4.480 -0.042 0.000 0.262 151 M C 2.383 178.319 176.300 -0.607 0.000 1.067 151 M CA 2.138 56.996 55.300 -0.736 0.000 1.124 151 M CB -0.150 31.732 32.600 -1.196 0.000 1.353 151 M HN 0.172 nan 8.290 nan 0.000 0.410 152 S N -0.121 115.248 115.700 -0.552 0.000 2.399 152 S HA -0.168 4.277 4.470 -0.042 0.000 0.231 152 S C 1.375 175.852 174.600 -0.204 0.000 1.022 152 S CA 1.566 59.563 58.200 -0.338 0.000 0.983 152 S CB -0.748 62.358 63.200 -0.157 0.000 0.803 152 S HN 0.504 nan 8.310 nan 0.000 0.480 153 D N 1.565 121.778 120.400 -0.311 0.000 2.097 153 D HA 0.006 4.621 4.640 -0.042 0.000 0.195 153 D C 2.016 178.287 176.300 -0.049 0.000 0.989 153 D CA 1.279 55.034 54.000 -0.408 0.000 0.827 153 D CB -0.396 39.989 40.800 -0.691 0.000 0.966 153 D HN 0.405 nan 8.370 nan 0.000 0.456 154 M N -0.091 119.437 119.600 -0.119 0.000 2.080 154 M HA -0.141 4.314 4.480 -0.042 0.000 0.260 154 M C 2.241 178.542 176.300 0.001 0.000 1.068 154 M CA 1.179 56.448 55.300 -0.051 0.000 1.109 154 M CB -0.189 32.340 32.600 -0.117 0.000 1.342 154 M HN 0.018 nan 8.290 nan 0.000 0.405 155 I N 0.052 120.596 120.570 -0.044 0.000 2.142 155 I HA -0.317 3.828 4.170 -0.042 0.000 0.240 155 I C 2.256 178.410 176.117 0.061 0.000 1.078 155 I CA 1.313 62.619 61.300 0.009 0.000 1.343 155 I CB -0.413 37.566 38.000 -0.035 0.000 1.046 155 I HN 0.266 nan 8.210 nan 0.000 0.405 156 L N 0.164 121.449 121.223 0.102 0.000 2.083 156 L HA -0.267 4.048 4.340 -0.042 0.000 0.209 156 L C 2.708 179.667 176.870 0.148 0.000 1.083 156 L CA 1.467 56.403 54.840 0.159 0.000 0.752 156 L CB -0.530 41.697 42.059 0.280 0.000 0.899 156 L HN 0.353 nan 8.230 nan 0.000 0.433 157 Q N 0.033 119.954 119.800 0.201 0.000 2.084 157 Q HA -0.219 4.096 4.340 -0.042 0.000 0.202 157 Q C 2.231 178.270 176.000 0.065 0.000 0.978 157 Q CA 1.821 57.699 55.803 0.126 0.000 0.844 157 Q CB -0.118 28.729 28.738 0.181 0.000 0.898 157 Q HN 0.485 nan 8.270 nan 0.000 0.426 158 A N 0.325 123.183 122.820 0.065 0.000 2.019 158 A HA -0.174 4.121 4.320 -0.042 0.000 0.219 158 A C 1.634 179.242 177.584 0.040 0.000 1.164 158 A CA 1.404 53.468 52.037 0.045 0.000 0.644 158 A CB -0.285 18.742 19.000 0.046 0.000 0.805 158 A HN 0.552 nan 8.150 nan 0.000 0.449 159 Q N -1.335 118.492 119.800 0.045 0.000 2.280 159 Q HA 0.278 4.593 4.340 -0.042 0.000 0.202 159 Q C 0.894 176.908 176.000 0.023 0.000 0.903 159 Q CA 0.209 56.034 55.803 0.037 0.000 0.948 159 Q CB 0.136 28.902 28.738 0.047 0.000 1.058 159 Q HN 0.809 nan 8.270 nan 0.000 0.493 160 G N 2.032 110.841 108.800 0.014 0.000 2.179 160 G HA2 -0.317 3.618 3.960 -0.042 0.000 0.257 160 G HA3 -0.317 3.618 3.960 -0.042 0.000 0.257 160 G C 0.425 175.309 174.900 -0.027 0.000 1.010 160 G CA 0.546 45.642 45.100 -0.008 0.000 0.736 160 G HN 0.335 nan 8.290 nan 0.000 0.513 161 K N 0.296 120.681 120.400 -0.024 0.000 2.514 161 K HA 0.269 4.564 4.320 -0.042 0.000 0.207 161 K C 2.141 178.652 176.600 -0.148 0.000 1.035 161 K CA 0.530 56.790 56.287 -0.046 0.000 1.113 161 K CB 0.478 32.985 32.500 0.011 0.000 0.846 161 K HN 0.422 nan 8.250 nan 0.000 0.491 162 S N 0.256 115.799 115.700 -0.262 0.000 2.440 162 S HA -0.188 4.257 4.470 -0.042 0.000 0.238 162 S C 1.987 176.089 174.600 -0.830 0.000 1.010 162 S CA 1.605 59.341 58.200 -0.774 0.000 0.972 162 S CB -0.325 62.550 63.200 -0.541 0.000 0.774 162 S HN 0.323 nan 8.310 nan 0.000 0.501 163 S N 2.025 117.502 115.700 -0.372 0.000 2.442 163 S HA -0.096 4.349 4.470 -0.042 0.000 0.236 163 S C 1.922 176.429 174.600 -0.154 0.000 1.007 163 S CA 0.906 58.966 58.200 -0.234 0.000 0.965 163 S CB -1.171 61.960 63.200 -0.116 0.000 0.773 163 S HN 0.958 nan 8.310 nan 0.000 0.504 164 V N -0.375 119.463 119.914 -0.127 0.000 2.626 164 V HA 0.032 4.127 4.120 -0.042 0.000 0.252 164 V C 1.999 178.222 176.094 0.215 0.000 1.067 164 V CA 1.432 63.763 62.300 0.052 0.000 1.081 164 V CB -1.464 30.420 31.823 0.101 0.000 0.686 164 V HN 0.685 nan 8.190 nan 0.000 0.468 165 F N 2.077 122.104 119.950 0.128 0.000 2.740 165 F HA 0.409 4.912 4.527 -0.040 0.000 0.304 165 F C 1.385 177.223 175.800 0.063 0.000 1.098 165 F CA 0.069 58.140 58.000 0.118 0.000 1.258 165 F CB -0.602 38.445 39.000 0.080 0.000 1.061 165 F HN 0.296 nan 8.300 nan 0.000 0.598 166 D N 1.047 121.345 120.400 -0.171 0.000 2.369 166 D HA 0.132 4.747 4.640 -0.042 0.000 0.211 166 D C 0.308 176.598 176.300 -0.015 0.000 1.077 166 D CA 0.629 54.613 54.000 -0.027 0.000 0.842 166 D CB -0.390 40.333 40.800 -0.129 0.000 0.947 166 D HN 0.301 nan 8.370 nan 0.000 0.509 167 T N -4.445 110.107 114.554 -0.003 0.000 2.893 167 T HA 0.671 4.996 4.350 -0.042 0.000 0.293 167 T C 1.017 175.763 174.700 0.078 0.000 1.027 167 T CA -0.359 61.753 62.100 0.021 0.000 0.988 167 T CB 1.881 70.746 68.868 -0.004 0.000 1.043 167 T HN -0.083 nan 8.240 nan 0.000 0.461 168 A N 1.467 124.328 122.820 0.069 0.000 1.902 168 A HA -0.095 4.199 4.320 -0.042 0.000 0.217 168 A C 2.281 179.944 177.584 0.132 0.000 1.181 168 A CA 1.944 54.044 52.037 0.106 0.000 0.623 168 A CB -1.018 18.021 19.000 0.065 0.000 0.818 168 A HN 0.972 nan 8.150 nan 0.000 0.443 169 Q N -0.668 119.177 119.800 0.074 0.000 2.050 169 Q HA -0.110 4.205 4.340 -0.042 0.000 0.202 169 Q C 2.075 178.102 176.000 0.046 0.000 0.980 169 Q CA 1.679 57.514 55.803 0.052 0.000 0.840 169 Q CB -0.538 28.215 28.738 0.024 0.000 0.898 169 Q HN 0.570 nan 8.270 nan 0.000 0.424 170 G N 0.204 109.030 108.800 0.044 0.000 2.418 170 G HA2 -0.298 3.637 3.960 -0.042 0.000 0.217 170 G HA3 -0.298 3.637 3.960 -0.042 0.000 0.217 170 G C 1.167 176.097 174.900 0.051 0.000 1.158 170 G CA 0.681 45.795 45.100 0.024 0.000 0.771 170 G HN 0.471 nan 8.290 nan 0.000 0.545 171 F N 1.243 121.195 119.950 0.004 0.000 2.134 171 F HA 0.026 4.528 4.527 -0.042 0.000 0.299 171 F C 2.435 178.247 175.800 0.019 0.000 1.097 171 F CA 1.130 59.145 58.000 0.025 0.000 1.264 171 F CB -0.193 38.830 39.000 0.039 0.000 1.001 171 F HN 0.047 nan 8.300 nan 0.000 0.479 172 L N 0.176 121.402 121.223 0.006 0.000 2.083 172 L HA -0.236 4.079 4.340 -0.042 0.000 0.209 172 L C 2.376 179.159 176.870 -0.144 0.000 1.083 172 L CA 1.428 56.222 54.840 -0.076 0.000 0.752 172 L CB -0.705 41.380 42.059 0.044 0.000 0.899 172 L HN 0.070 nan 8.230 nan 0.000 0.433 173 K N -0.427 119.909 120.400 -0.105 0.000 2.152 173 K HA -0.101 4.193 4.320 -0.042 0.000 0.206 173 K C 1.697 178.217 176.600 -0.133 0.000 1.048 173 K CA 1.533 57.764 56.287 -0.092 0.000 0.933 173 K CB -0.114 32.350 32.500 -0.059 0.000 0.721 173 K HN 0.205 nan 8.250 nan 0.000 0.447 174 S N 0.327 115.898 115.700 -0.215 0.000 2.554 174 S HA 0.031 4.476 4.470 -0.042 0.000 0.226 174 S C 1.394 175.803 174.600 -0.319 0.000 0.980 174 S CA -0.236 57.833 58.200 -0.218 0.000 0.939 174 S CB 0.725 63.822 63.200 -0.170 0.000 0.832 174 S HN 0.103 nan 8.310 nan 0.000 0.486 175 V N 2.857 122.503 119.914 -0.446 0.000 2.370 175 V HA -0.279 3.816 4.120 -0.042 0.000 0.252 175 V C 1.898 177.881 176.094 -0.186 0.000 1.068 175 V CA 1.957 63.991 62.300 -0.443 0.000 1.061 175 V CB -0.411 31.214 31.823 -0.330 0.000 0.656 175 V HN 0.455 nan 8.190 nan 0.000 0.455 176 K N -0.067 120.256 120.400 -0.127 0.000 2.280 176 K HA -0.062 4.233 4.320 -0.042 0.000 0.202 176 K C 1.698 178.264 176.600 -0.055 0.000 1.047 176 K CA 1.542 57.787 56.287 -0.069 0.000 0.942 176 K CB -0.174 32.294 32.500 -0.053 0.000 0.739 176 K HN 0.489 nan 8.250 nan 0.000 0.457 177 S N 0.140 115.797 115.700 -0.072 0.000 2.575 177 S HA 0.200 4.645 4.470 -0.042 0.000 0.237 177 S C 0.846 175.427 174.600 -0.031 0.000 0.975 177 S CA -0.091 58.082 58.200 -0.044 0.000 0.960 177 S CB 0.347 63.523 63.200 -0.039 0.000 0.822 177 S HN 0.167 nan 8.310 nan 0.000 0.472 178 M N 1.212 120.791 119.600 -0.035 0.000 2.428 178 M HA 0.224 4.678 4.480 -0.042 0.000 0.239 178 M C 1.173 177.507 176.300 0.057 0.000 1.121 178 M CA 0.004 55.321 55.300 0.028 0.000 1.019 178 M CB -0.908 31.719 32.600 0.045 0.000 1.485 178 M HN 0.243 nan 8.290 nan 0.000 0.484 179 G N 1.956 110.772 108.800 0.027 0.000 2.544 179 G HA2 0.319 4.254 3.960 -0.042 0.000 0.242 179 G HA3 0.319 4.254 3.960 -0.042 0.000 0.242 179 G C -0.072 174.830 174.900 0.004 0.000 1.247 179 G CA -0.204 44.909 45.100 0.022 0.000 0.840 179 G HN 0.510 nan 8.290 nan 0.000 0.578 180 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 180 Q HA 0.000 4.315 4.340 -0.042 0.000 0.214 180 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 180 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481