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 3o0k_1_B DATA FIRST_RESID 21 DATA SEQUENCE TVPTVKLNDG NHIPQLGYGV WQISNDEAVS AVSEALKAGY RHIDTATIYG DATA SEQUENCE NEEGVGKAIN GSGIARADIF LTTKLWNSDQ GYESTLKAFD TSLKKLGTDY DATA SEQUENCE VDLYLIHWPM PSKDLFMETW RAFIKLKEEG RVKSIGVSNF RTADLERLIK DATA SEQUENCE ESGVTPVLNQ IELHPQFQQD ELRLFHGKHD IATEAWSPLG XXXLLEDPTL DATA SEQUENCE KSIAEKHAKS VAQIILRWHI ETGNIVIPKS ITPARIKENF DIFDFTLNGT DATA SEQUENCE DHDAITKLD 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 21 T HA 0.000 nan 4.350 nan 0.000 0.228 21 T C 0.000 174.362 174.700 -0.564 0.000 1.109 21 T CA 0.000 61.979 62.100 -0.201 0.000 1.349 21 T CB 0.000 68.787 68.868 -0.136 0.000 0.612 22 V N 3.914 123.485 119.914 -0.572 0.000 2.383 22 V HA 0.532 4.652 4.120 -0.001 0.000 0.275 22 V C -1.723 174.055 176.094 -0.526 0.000 1.036 22 V CA -1.296 60.477 62.300 -0.877 0.000 0.889 22 V CB 0.749 32.262 31.823 -0.516 0.000 0.985 22 V HN 0.905 nan 8.190 nan 0.000 0.459 23 P HA 0.287 nan 4.420 nan 0.000 0.272 23 P C -0.137 177.070 177.300 -0.155 0.000 1.240 23 P CA -0.124 62.819 63.100 -0.262 0.000 0.791 23 P CB 0.375 31.959 31.700 -0.194 0.000 0.978 24 T N -2.722 111.791 114.554 -0.068 0.000 2.950 24 T HA 0.580 4.929 4.350 -0.001 0.000 0.288 24 T C -0.420 174.273 174.700 -0.012 0.000 1.035 24 T CA -0.794 61.297 62.100 -0.016 0.000 1.028 24 T CB 0.928 69.842 68.868 0.076 0.000 1.109 24 T HN 0.100 nan 8.240 nan 0.000 0.514 25 V N 1.823 121.714 119.914 -0.038 0.000 2.417 25 V HA 0.463 4.582 4.120 -0.001 0.000 0.291 25 V C 0.229 176.249 176.094 -0.123 0.000 1.024 25 V CA -0.951 61.310 62.300 -0.065 0.000 0.861 25 V CB 1.521 33.305 31.823 -0.064 0.000 0.985 25 V HN 0.958 nan 8.190 nan 0.000 0.436 26 K N 5.245 125.536 120.400 -0.182 0.000 2.297 26 K HA 0.541 4.861 4.320 -0.001 0.000 0.286 26 K C -0.858 175.618 176.600 -0.206 0.000 1.053 26 K CA -0.419 55.651 56.287 -0.362 0.000 0.940 26 K CB 0.603 32.885 32.500 -0.364 0.000 1.019 26 K HN 0.570 nan 8.250 nan 0.000 0.475 27 L N 3.244 124.357 121.223 -0.185 0.000 2.375 27 L HA 0.207 4.547 4.340 -0.001 0.000 0.268 27 L C 1.412 178.243 176.870 -0.064 0.000 1.058 27 L CA -0.865 53.925 54.840 -0.083 0.000 0.803 27 L CB 0.957 43.001 42.059 -0.025 0.000 1.212 27 L HN 0.761 nan 8.230 nan 0.000 0.451 28 N N 0.023 118.707 118.700 -0.026 0.000 2.635 28 N HA -0.197 4.543 4.740 -0.001 0.000 0.191 28 N C 0.521 176.032 175.510 0.001 0.000 1.155 28 N CA 1.022 54.066 53.050 -0.011 0.000 0.927 28 N CB -0.404 38.089 38.487 0.010 0.000 0.976 28 N HN 0.696 nan 8.380 nan 0.000 0.448 29 D N -2.962 117.441 120.400 0.004 0.000 2.402 29 D HA 0.231 4.871 4.640 -0.001 0.000 0.216 29 D C 1.207 177.509 176.300 0.003 0.000 1.128 29 D CA 0.048 54.054 54.000 0.010 0.000 0.833 29 D CB -0.255 40.559 40.800 0.023 0.000 0.971 29 D HN 0.245 nan 8.370 nan 0.000 0.503 30 G N 0.213 109.001 108.800 -0.020 0.000 2.217 30 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.246 30 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.246 30 G C 0.288 175.190 174.900 0.004 0.000 0.990 30 G CA 0.001 45.090 45.100 -0.018 0.000 0.627 30 G HN 0.564 nan 8.290 nan 0.000 0.522 31 N N 0.765 119.480 118.700 0.024 0.000 2.467 31 N HA 0.491 5.230 4.740 -0.001 0.000 0.262 31 N C -0.426 175.099 175.510 0.025 0.000 1.234 31 N CA 0.053 53.173 53.050 0.116 0.000 0.952 31 N CB 0.324 38.899 38.487 0.147 0.000 1.158 31 N HN 0.404 nan 8.380 nan 0.000 0.463 32 H N 0.585 119.705 119.070 0.084 0.000 2.489 32 H HA 0.490 5.046 4.556 -0.001 0.000 0.343 32 H C -0.482 174.840 175.328 -0.011 0.000 1.086 32 H CA -0.518 55.545 56.048 0.025 0.000 1.198 32 H CB 1.340 31.110 29.762 0.015 0.000 1.490 32 H HN 0.392 nan 8.280 nan 0.000 0.504 33 I N 4.239 124.742 120.570 -0.111 0.000 2.404 33 I HA 0.407 4.576 4.170 -0.001 0.000 0.293 33 I C -2.633 173.283 176.117 -0.335 0.000 0.992 33 I CA -2.739 58.214 61.300 -0.578 0.000 1.149 33 I CB 2.042 39.545 38.000 -0.828 0.000 1.315 33 I HN 0.390 nan 8.210 nan 0.000 0.446 34 P HA 0.055 nan 4.420 nan 0.000 0.268 34 P C -0.232 177.094 177.300 0.044 0.000 1.204 34 P CA 0.123 63.192 63.100 -0.051 0.000 0.768 34 P CB 0.639 32.386 31.700 0.078 0.000 0.842 35 Q N 2.230 122.034 119.800 0.007 0.000 2.224 35 Q HA -0.088 4.252 4.340 -0.001 0.000 0.203 35 Q C 0.253 176.320 176.000 0.112 0.000 0.970 35 Q CA 0.849 56.679 55.803 0.044 0.000 0.865 35 Q CB -0.039 28.713 28.738 0.024 0.000 0.922 35 Q HN 0.288 nan 8.270 nan 0.000 0.445 36 L N 0.095 121.404 121.223 0.143 0.000 2.307 36 L HA 0.660 5.000 4.340 -0.001 0.000 0.284 36 L C -0.392 176.562 176.870 0.140 0.000 1.023 36 L CA -0.112 54.823 54.840 0.159 0.000 0.810 36 L CB 1.694 43.879 42.059 0.209 0.000 1.231 36 L HN -0.014 nan 8.230 nan 0.000 0.423 37 G N 2.721 111.499 108.800 -0.037 0.000 2.658 37 G HA2 0.384 4.344 3.960 -0.001 0.000 0.292 37 G HA3 0.384 4.344 3.960 -0.001 0.000 0.292 37 G C -2.184 172.779 174.900 0.106 0.000 1.320 37 G CA -0.518 44.387 45.100 -0.324 0.000 0.933 37 G HN 0.533 nan 8.290 nan 0.000 0.476 38 Y N 0.977 121.262 120.300 -0.027 0.000 2.353 38 Y HA 0.571 5.121 4.550 -0.001 0.000 0.340 38 Y C 0.539 176.385 175.900 -0.090 0.000 0.972 38 Y CA -0.978 57.026 58.100 -0.161 0.000 1.157 38 Y CB 1.241 39.437 38.460 -0.440 0.000 1.157 38 Y HN 0.596 nan 8.280 nan 0.000 0.495 39 G N 5.698 114.048 108.800 -0.749 0.000 2.338 39 G HA2 0.458 4.418 3.960 -0.001 0.000 0.295 39 G HA3 0.458 4.418 3.960 -0.001 0.000 0.295 39 G C -1.234 173.261 174.900 -0.675 0.000 1.132 39 G CA -0.483 44.304 45.100 -0.521 0.000 0.922 39 G HN 0.563 nan 8.290 nan 0.000 0.427 40 V N 3.851 123.602 119.914 -0.271 0.000 2.432 40 V HA 0.349 4.469 4.120 -0.001 0.000 0.275 40 V C 0.011 176.158 176.094 0.088 0.000 1.043 40 V CA -0.813 61.453 62.300 -0.058 0.000 0.925 40 V CB 1.020 32.912 31.823 0.114 0.000 0.985 40 V HN 0.797 nan 8.190 nan 0.000 0.466 41 W N 2.502 123.654 121.300 -0.246 0.000 2.312 41 W HA 0.378 5.038 4.660 -0.000 0.000 0.618 41 W C 0.654 176.800 176.519 -0.622 0.000 1.381 41 W CA -1.037 55.972 57.345 -0.560 0.000 1.158 41 W CB 0.615 29.832 29.460 -0.405 0.000 3.296 41 W HN 0.434 nan 8.180 nan 0.000 0.749 42 Q N 2.312 121.627 119.800 -0.808 0.000 3.159 42 Q HA 0.168 4.508 4.340 -0.001 0.000 0.280 42 Q C -0.120 175.680 176.000 -0.334 0.000 1.403 42 Q CA 0.064 55.490 55.803 -0.629 0.000 0.957 42 Q CB -0.986 27.265 28.738 -0.811 0.000 1.729 42 Q HN 0.267 nan 8.270 nan 0.000 0.551 43 I N -2.541 117.934 120.570 -0.158 0.000 2.750 43 I HA 0.560 4.730 4.170 -0.001 0.000 0.308 43 I C 0.459 176.554 176.117 -0.038 0.000 1.016 43 I CA -1.119 60.134 61.300 -0.078 0.000 1.098 43 I CB 1.706 39.697 38.000 -0.015 0.000 1.279 43 I HN 0.057 nan 8.210 nan 0.000 0.454 44 S N 2.639 118.321 115.700 -0.031 0.000 2.606 44 S HA 0.173 4.643 4.470 -0.001 0.000 0.257 44 S C 0.773 175.375 174.600 0.004 0.000 1.327 44 S CA -0.393 57.797 58.200 -0.017 0.000 0.984 44 S CB 0.617 63.805 63.200 -0.021 0.000 0.941 44 S HN 0.799 nan 8.310 nan 0.000 0.576 45 N N 1.427 120.129 118.700 0.005 0.000 2.069 45 N HA -0.134 4.606 4.740 -0.001 0.000 0.191 45 N C 1.138 176.653 175.510 0.009 0.000 1.031 45 N CA 1.723 54.779 53.050 0.011 0.000 0.852 45 N CB -0.805 37.684 38.487 0.004 0.000 1.018 45 N HN 0.657 nan 8.380 nan 0.000 0.423 46 D N 0.916 121.317 120.400 0.001 0.000 2.117 46 D HA -0.105 4.534 4.640 -0.001 0.000 0.197 46 D C 1.745 178.047 176.300 0.004 0.000 0.987 46 D CA 0.886 54.886 54.000 -0.000 0.000 0.829 46 D CB -0.204 40.593 40.800 -0.005 0.000 0.961 46 D HN 0.446 nan 8.370 nan 0.000 0.460 47 E N 0.362 120.566 120.200 0.006 0.000 2.106 47 E HA -0.067 4.283 4.350 -0.001 0.000 0.192 47 E C 2.049 178.667 176.600 0.030 0.000 0.984 47 E CA 0.917 57.325 56.400 0.013 0.000 0.806 47 E CB -0.002 29.704 29.700 0.010 0.000 0.750 47 E HN 0.196 nan 8.360 nan 0.000 0.458 48 A N 0.760 123.603 122.820 0.038 0.000 1.930 48 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 48 A C 2.452 180.060 177.584 0.041 0.000 1.175 48 A CA 0.874 52.950 52.037 0.064 0.000 0.627 48 A CB -0.522 18.521 19.000 0.071 0.000 0.815 48 A HN 0.104 nan 8.150 nan 0.000 0.443 49 V N 0.255 120.181 119.914 0.020 0.000 2.255 49 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 49 V C 2.822 178.910 176.094 -0.011 0.000 1.051 49 V CA 2.513 64.815 62.300 0.004 0.000 1.018 49 V CB -0.987 30.835 31.823 -0.002 0.000 0.641 49 V HN 0.582 nan 8.190 nan 0.000 0.445 50 S N 0.371 116.065 115.700 -0.010 0.000 2.356 50 S HA -0.155 4.314 4.470 -0.001 0.000 0.223 50 S C 2.212 176.781 174.600 -0.053 0.000 1.032 50 S CA 1.439 59.623 58.200 -0.026 0.000 1.005 50 S CB -0.604 62.587 63.200 -0.016 0.000 0.867 50 S HN 0.652 nan 8.310 nan 0.000 0.449 51 A N 1.164 123.964 122.820 -0.033 0.000 1.898 51 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 51 A C 2.354 179.780 177.584 -0.264 0.000 1.181 51 A CA 1.424 53.409 52.037 -0.086 0.000 0.620 51 A CB -0.867 18.189 19.000 0.094 0.000 0.819 51 A HN 0.338 nan 8.150 nan 0.000 0.442 52 V N -0.253 119.594 119.914 -0.113 0.000 2.427 52 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 52 V C 2.748 178.748 176.094 -0.158 0.000 1.051 52 V CA 2.164 64.379 62.300 -0.141 0.000 1.048 52 V CB -0.673 31.161 31.823 0.019 0.000 0.666 52 V HN 0.543 nan 8.190 nan 0.000 0.456 53 S N -0.621 115.017 115.700 -0.104 0.000 2.368 53 S HA -0.187 4.283 4.470 -0.001 0.000 0.225 53 S C 2.013 176.543 174.600 -0.116 0.000 1.030 53 S CA 1.227 59.376 58.200 -0.085 0.000 0.999 53 S CB -0.253 62.914 63.200 -0.055 0.000 0.844 53 S HN 0.575 nan 8.310 nan 0.000 0.459 54 E N 1.386 121.492 120.200 -0.156 0.000 2.077 54 E HA -0.061 4.289 4.350 -0.001 0.000 0.193 54 E C 2.382 178.849 176.600 -0.221 0.000 0.989 54 E CA 1.103 57.404 56.400 -0.164 0.000 0.800 54 E CB -0.466 29.137 29.700 -0.161 0.000 0.746 54 E HN 0.474 nan 8.360 nan 0.000 0.452 55 A N 1.155 123.724 122.820 -0.419 0.000 1.902 55 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 55 A C 2.393 179.908 177.584 -0.114 0.000 1.181 55 A CA 1.076 52.819 52.037 -0.491 0.000 0.623 55 A CB -0.690 17.616 19.000 -1.158 0.000 0.818 55 A HN 0.173 nan 8.150 nan 0.000 0.443 56 L N -0.714 120.445 121.223 -0.107 0.000 2.056 56 L HA -0.189 4.150 4.340 -0.001 0.000 0.207 56 L C 2.629 179.474 176.870 -0.042 0.000 1.078 56 L CA 1.875 56.704 54.840 -0.018 0.000 0.749 56 L CB -0.420 41.632 42.059 -0.013 0.000 0.901 56 L HN 0.472 nan 8.230 nan 0.000 0.433 57 K N 0.606 120.965 120.400 -0.068 0.000 2.063 57 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 57 K C 1.996 178.531 176.600 -0.108 0.000 1.048 57 K CA 1.481 57.725 56.287 -0.071 0.000 0.928 57 K CB -0.098 32.364 32.500 -0.064 0.000 0.713 57 K HN 0.280 nan 8.250 nan 0.000 0.442 58 A N -0.271 122.469 122.820 -0.133 0.000 2.168 58 A HA 0.099 4.418 4.320 -0.001 0.000 0.215 58 A C 1.449 178.642 177.584 -0.651 0.000 1.152 58 A CA 1.317 53.201 52.037 -0.256 0.000 0.716 58 A CB -0.318 18.605 19.000 -0.128 0.000 0.794 58 A HN 0.633 nan 8.150 nan 0.000 0.465 59 G N -3.283 105.237 108.800 -0.468 0.000 2.205 59 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.180 59 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.180 59 G C -0.065 174.724 174.900 -0.185 0.000 1.004 59 G CA -0.141 44.672 45.100 -0.478 0.000 0.670 59 G HN 0.303 nan 8.290 nan 0.000 0.496 60 Y N 0.846 121.043 120.300 -0.172 0.000 2.411 60 Y HA 0.577 5.127 4.550 -0.000 0.000 0.333 60 Y C 1.623 177.615 175.900 0.153 0.000 1.186 60 Y CA 0.014 58.222 58.100 0.180 0.000 1.381 60 Y CB 0.679 39.235 38.460 0.160 0.000 1.273 60 Y HN -0.009 nan 8.280 nan 0.000 0.546 61 R N 1.839 122.561 120.500 0.370 0.000 2.642 61 R HA 0.091 4.431 4.340 -0.001 0.000 0.435 61 R C -1.048 175.481 176.300 0.381 0.000 1.046 61 R CA -0.188 56.088 56.100 0.293 0.000 1.103 61 R CB 0.003 30.434 30.300 0.218 0.000 1.425 61 R HN 0.823 nan 8.270 nan 0.000 0.586 62 H N 0.207 119.460 119.070 0.305 0.000 3.018 62 H HA 0.375 4.930 4.556 -0.001 0.000 0.334 62 H C -1.101 174.416 175.328 0.314 0.000 0.983 62 H CA -0.642 55.592 56.048 0.310 0.000 1.363 62 H CB 1.159 31.035 29.762 0.190 0.000 1.668 62 H HN -0.143 nan 8.280 nan 0.000 0.513 63 I N 4.693 125.588 120.570 0.542 0.000 2.406 63 I HA 0.198 4.367 4.170 -0.001 0.000 0.290 63 I C -0.301 176.026 176.117 0.351 0.000 0.999 63 I CA -0.444 61.066 61.300 0.350 0.000 1.124 63 I CB 1.603 39.755 38.000 0.253 0.000 1.289 63 I HN 0.732 nan 8.210 nan 0.000 0.441 64 D N 4.390 124.918 120.400 0.214 0.000 2.492 64 D HA 0.432 5.072 4.640 -0.001 0.000 0.248 64 D C -0.911 175.466 176.300 0.128 0.000 1.101 64 D CA 0.093 54.205 54.000 0.186 0.000 0.840 64 D CB 2.419 43.295 40.800 0.128 0.000 1.209 64 D HN 0.575 nan 8.370 nan 0.000 0.524 65 T N 1.118 115.752 114.554 0.135 0.000 2.693 65 T HA 0.813 5.162 4.350 -0.001 0.000 0.278 65 T C -1.673 173.041 174.700 0.023 0.000 0.994 65 T CA -0.369 61.823 62.100 0.154 0.000 1.033 65 T CB 1.441 70.415 68.868 0.176 0.000 1.342 65 T HN 0.474 nan 8.240 nan 0.000 0.538 66 A N 0.279 123.038 122.820 -0.103 0.000 2.486 66 A HA 0.596 4.916 4.320 -0.001 0.000 0.300 66 A C 0.938 178.410 177.584 -0.186 0.000 1.048 66 A CA -0.259 51.590 52.037 -0.313 0.000 0.696 66 A CB 1.004 19.498 19.000 -0.843 0.000 1.278 66 A HN 0.769 nan 8.150 nan 0.000 0.405 67 T N 1.815 116.371 114.554 0.005 0.000 2.699 67 T HA -0.170 4.179 4.350 -0.001 0.000 0.268 67 T C 1.730 176.418 174.700 -0.019 0.000 1.036 67 T CA 2.276 64.411 62.100 0.060 0.000 1.147 67 T CB -0.340 68.634 68.868 0.176 0.000 0.862 67 T HN 0.592 nan 8.240 nan 0.000 0.446 68 I N 0.644 121.148 120.570 -0.110 0.000 2.700 68 I HA -0.105 4.064 4.170 -0.001 0.000 0.261 68 I C 1.230 177.272 176.117 -0.125 0.000 1.219 68 I CA 0.907 62.005 61.300 -0.337 0.000 1.463 68 I CB -0.448 37.013 38.000 -0.899 0.000 1.092 68 I HN 0.222 nan 8.210 nan 0.000 0.452 69 Y N 1.095 121.375 120.300 -0.034 0.000 2.571 69 Y HA 0.273 4.822 4.550 -0.001 0.000 0.294 69 Y C 2.145 178.017 175.900 -0.047 0.000 1.141 69 Y CA -0.013 58.067 58.100 -0.033 0.000 1.308 69 Y CB -1.260 37.228 38.460 0.047 0.000 1.002 69 Y HN 0.270 nan 8.280 nan 0.000 0.551 70 G N 1.311 110.164 108.800 0.089 0.000 2.176 70 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.252 70 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.252 70 G C 0.304 175.232 174.900 0.046 0.000 1.024 70 G CA 0.611 45.733 45.100 0.037 0.000 0.755 70 G HN 0.574 nan 8.290 nan 0.000 0.507 71 N N -1.143 117.603 118.700 0.078 0.000 2.241 71 N HA 0.204 4.944 4.740 -0.001 0.000 0.238 71 N C 0.957 176.500 175.510 0.055 0.000 1.244 71 N CA 0.398 53.487 53.050 0.065 0.000 0.880 71 N CB 0.242 38.778 38.487 0.081 0.000 1.179 71 N HN 0.397 nan 8.380 nan 0.000 0.513 72 E N 0.967 121.192 120.200 0.042 0.000 2.153 72 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 72 E C 0.894 177.494 176.600 -0.000 0.000 0.988 72 E CA 1.185 57.597 56.400 0.019 0.000 0.811 72 E CB 0.056 29.756 29.700 0.001 0.000 0.746 72 E HN 0.562 nan 8.360 nan 0.000 0.466 73 E N -0.048 120.151 120.200 -0.002 0.000 2.051 73 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 73 E C 2.205 178.802 176.600 -0.004 0.000 0.991 73 E CA 1.038 57.432 56.400 -0.011 0.000 0.799 73 E CB -0.218 29.476 29.700 -0.010 0.000 0.748 73 E HN 0.321 nan 8.360 nan 0.000 0.449 74 G N 0.719 109.524 108.800 0.008 0.000 2.418 74 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.217 74 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.217 74 G C 1.750 176.660 174.900 0.018 0.000 1.158 74 G CA 0.747 45.854 45.100 0.012 0.000 0.771 74 G HN 0.123 nan 8.290 nan 0.000 0.545 75 V N 1.624 121.557 119.914 0.031 0.000 2.332 75 V HA -0.103 4.016 4.120 -0.001 0.000 0.248 75 V C 3.134 179.236 176.094 0.012 0.000 1.055 75 V CA 2.085 64.410 62.300 0.040 0.000 1.038 75 V CB -1.077 30.783 31.823 0.061 0.000 0.651 75 V HN 0.440 nan 8.190 nan 0.000 0.450 76 G N -0.483 108.312 108.800 -0.008 0.000 2.433 76 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.216 76 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.216 76 G C 1.631 176.516 174.900 -0.025 0.000 1.186 76 G CA 1.128 46.209 45.100 -0.031 0.000 0.779 76 G HN 0.491 nan 8.290 nan 0.000 0.543 77 K N 0.575 120.965 120.400 -0.017 0.000 2.044 77 K HA -0.066 4.254 4.320 -0.001 0.000 0.210 77 K C 2.779 179.371 176.600 -0.012 0.000 1.049 77 K CA 1.476 57.754 56.287 -0.015 0.000 0.927 77 K CB -0.358 32.135 32.500 -0.012 0.000 0.713 77 K HN 0.220 nan 8.250 nan 0.000 0.443 78 A N 1.129 123.945 122.820 -0.007 0.000 1.902 78 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 78 A C 2.111 179.691 177.584 -0.008 0.000 1.181 78 A CA 1.575 53.608 52.037 -0.008 0.000 0.623 78 A CB -0.531 18.466 19.000 -0.005 0.000 0.818 78 A HN 0.364 nan 8.150 nan 0.000 0.443 79 I N -0.032 120.535 120.570 -0.005 0.000 2.202 79 I HA -0.228 3.942 4.170 -0.001 0.000 0.242 79 I C 1.964 178.074 176.117 -0.013 0.000 1.091 79 I CA 1.166 62.463 61.300 -0.006 0.000 1.368 79 I CB -0.356 37.636 38.000 -0.013 0.000 1.058 79 I HN 0.300 nan 8.210 nan 0.000 0.410 80 N N 0.804 119.491 118.700 -0.021 0.000 2.331 80 N HA -0.066 4.673 4.740 -0.001 0.000 0.180 80 N C 1.685 177.186 175.510 -0.014 0.000 1.019 80 N CA 1.356 54.393 53.050 -0.022 0.000 0.881 80 N CB -0.338 38.132 38.487 -0.029 0.000 0.972 80 N HN 0.375 nan 8.380 nan 0.000 0.435 81 G N -0.103 108.689 108.800 -0.013 0.000 3.042 81 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.212 81 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.212 81 G C 1.342 176.237 174.900 -0.009 0.000 1.166 81 G CA 0.397 45.491 45.100 -0.011 0.000 0.767 81 G HN 0.389 nan 8.290 nan 0.000 0.546 82 S N -0.663 115.032 115.700 -0.007 0.000 2.489 82 S HA 0.280 4.749 4.470 -0.001 0.000 0.228 82 S C 2.083 176.682 174.600 -0.003 0.000 0.995 82 S CA 1.091 59.288 58.200 -0.006 0.000 0.934 82 S CB -0.139 63.060 63.200 -0.001 0.000 0.771 82 S HN 1.338 nan 8.310 nan 0.000 0.522 83 G N 0.903 109.703 108.800 -0.001 0.000 2.184 83 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.264 83 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.264 83 G C 0.008 174.913 174.900 0.007 0.000 0.975 83 G CA 0.440 45.541 45.100 0.002 0.000 0.642 83 G HN 0.612 nan 8.290 nan 0.000 0.536 84 I N 1.540 122.117 120.570 0.011 0.000 2.385 84 I HA 0.601 4.771 4.170 -0.001 0.000 0.294 84 I C 1.073 177.204 176.117 0.023 0.000 0.988 84 I CA -0.453 60.859 61.300 0.020 0.000 1.265 84 I CB 1.670 39.687 38.000 0.029 0.000 1.388 84 I HN 0.271 nan 8.210 nan 0.000 0.480 85 A N 4.856 127.693 122.820 0.028 0.000 2.540 85 A HA 0.074 4.393 4.320 -0.001 0.000 0.239 85 A C 1.443 179.052 177.584 0.042 0.000 1.061 85 A CA -0.146 51.911 52.037 0.033 0.000 0.758 85 A CB 0.192 19.214 19.000 0.036 0.000 0.991 85 A HN 0.871 nan 8.150 nan 0.000 0.502 86 R N 2.547 123.071 120.500 0.041 0.000 2.117 86 R HA -0.182 4.158 4.340 -0.001 0.000 0.243 86 R C 1.943 178.299 176.300 0.093 0.000 1.143 86 R CA 2.622 58.744 56.100 0.037 0.000 0.968 86 R CB -0.840 29.479 30.300 0.032 0.000 0.863 86 R HN 0.843 nan 8.270 nan 0.000 0.444 87 A N -0.030 122.863 122.820 0.122 0.000 2.125 87 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 87 A C 1.047 178.699 177.584 0.112 0.000 1.156 87 A CA 1.707 53.828 52.037 0.141 0.000 0.671 87 A CB -0.271 18.780 19.000 0.085 0.000 0.794 87 A HN 0.387 nan 8.150 nan 0.000 0.459 88 D N -0.814 119.641 120.400 0.091 0.000 2.349 88 D HA 0.253 4.892 4.640 -0.001 0.000 0.214 88 D C -0.011 176.361 176.300 0.120 0.000 1.063 88 D CA 0.292 54.347 54.000 0.092 0.000 0.847 88 D CB 0.265 41.107 40.800 0.069 0.000 0.933 88 D HN 0.426 nan 8.370 nan 0.000 0.513 89 I N 0.353 120.996 120.570 0.122 0.000 2.474 89 I HA 0.250 4.419 4.170 -0.001 0.000 0.294 89 I C -0.742 175.475 176.117 0.168 0.000 1.005 89 I CA -1.112 60.278 61.300 0.151 0.000 1.113 89 I CB 2.064 40.124 38.000 0.100 0.000 1.289 89 I HN -0.272 nan 8.210 nan 0.000 0.436 90 F N 7.539 127.542 119.950 0.087 0.000 2.361 90 F HA 0.514 5.041 4.527 -0.001 0.000 0.364 90 F C -0.859 174.976 175.800 0.060 0.000 1.120 90 F CA -0.698 57.324 58.000 0.036 0.000 1.102 90 F CB 0.960 39.925 39.000 -0.059 0.000 1.183 90 F HN 0.231 nan 8.300 nan 0.000 0.476 91 L N 6.322 127.499 121.223 -0.078 0.000 2.313 91 L HA 0.580 4.919 4.340 -0.001 0.000 0.283 91 L C -0.692 176.176 176.870 -0.003 0.000 1.013 91 L CA 0.073 54.924 54.840 0.019 0.000 0.816 91 L CB 1.595 43.589 42.059 -0.109 0.000 1.236 91 L HN 0.557 nan 8.230 nan 0.000 0.419 92 T N 3.617 118.282 114.554 0.185 0.000 2.797 92 T HA 0.634 4.984 4.350 -0.001 0.000 0.279 92 T C -0.309 174.486 174.700 0.159 0.000 0.991 92 T CA -0.327 61.895 62.100 0.203 0.000 0.979 92 T CB 1.478 70.544 68.868 0.330 0.000 0.943 92 T HN 0.763 nan 8.240 nan 0.000 0.444 93 T N 2.082 116.745 114.554 0.181 0.000 2.716 93 T HA 0.685 5.035 4.350 -0.001 0.000 0.286 93 T C -1.687 173.170 174.700 0.260 0.000 1.052 93 T CA -0.809 61.399 62.100 0.181 0.000 1.024 93 T CB 1.176 70.134 68.868 0.150 0.000 1.349 93 T HN 0.545 nan 8.240 nan 0.000 0.525 94 K N 1.674 122.185 120.400 0.185 0.000 2.501 94 K HA 0.455 4.775 4.320 -0.001 0.000 0.252 94 K C -1.359 175.347 176.600 0.178 0.000 0.934 94 K CA -0.975 55.351 56.287 0.066 0.000 0.797 94 K CB 2.047 34.438 32.500 -0.182 0.000 1.270 94 K HN 0.356 nan 8.250 nan 0.000 0.431 95 L N 3.957 125.211 121.223 0.052 0.000 2.361 95 L HA 0.225 4.565 4.340 -0.001 0.000 0.278 95 L C -0.226 176.847 176.870 0.339 0.000 1.113 95 L CA -0.025 54.935 54.840 0.199 0.000 0.849 95 L CB 0.139 42.263 42.059 0.107 0.000 1.155 95 L HN 0.802 nan 8.230 nan 0.000 0.452 96 W N 6.251 127.677 121.300 0.211 0.000 2.202 96 W HA 0.045 4.705 4.660 -0.000 0.000 0.332 96 W C 0.739 177.368 176.519 0.183 0.000 1.263 96 W CA -0.730 56.742 57.345 0.211 0.000 1.223 96 W CB 0.926 30.480 29.460 0.156 0.000 1.128 96 W HN 0.682 nan 8.180 nan 0.000 0.573 97 N N 1.782 119.647 118.700 -1.391 0.000 2.049 97 N HA -0.286 4.454 4.740 -0.001 0.000 0.198 97 N C 1.965 177.178 175.510 -0.495 0.000 1.030 97 N CA 2.746 55.224 53.050 -0.952 0.000 0.870 97 N CB -0.926 36.844 38.487 -1.196 0.000 1.045 97 N HN 0.474 nan 8.380 nan 0.000 0.434 98 S N -0.482 114.954 115.700 -0.441 0.000 2.507 98 S HA -0.028 4.442 4.470 -0.001 0.000 0.235 98 S C 0.805 175.444 174.600 0.064 0.000 0.988 98 S CA 0.784 58.969 58.200 -0.026 0.000 0.944 98 S CB 0.027 63.339 63.200 0.186 0.000 0.762 98 S HN 0.143 nan 8.310 nan 0.000 0.526 99 D N 1.208 121.660 120.400 0.086 0.000 2.349 99 D HA 0.147 4.787 4.640 -0.001 0.000 0.214 99 D C 0.326 176.695 176.300 0.115 0.000 1.063 99 D CA 0.080 54.164 54.000 0.140 0.000 0.847 99 D CB 0.036 40.969 40.800 0.221 0.000 0.933 99 D HN 0.587 nan 8.370 nan 0.000 0.513 100 Q N 0.293 120.128 119.800 0.058 0.000 2.392 100 Q HA 0.416 4.755 4.340 -0.001 0.000 0.262 100 Q C 0.625 176.678 176.000 0.089 0.000 1.003 100 Q CA 0.333 56.180 55.803 0.075 0.000 0.888 100 Q CB 1.097 29.858 28.738 0.038 0.000 1.260 100 Q HN 0.210 nan 8.270 nan 0.000 0.435 101 G N 0.182 109.053 108.800 0.118 0.000 2.357 101 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.643 101 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.643 101 G C -0.967 174.051 174.900 0.197 0.000 1.358 101 G CA -0.415 44.770 45.100 0.142 0.000 0.986 101 G HN 0.638 nan 8.290 nan 0.000 0.620 102 Y N 0.385 120.739 120.300 0.089 0.000 2.109 102 Y HA 0.067 4.617 4.550 -0.001 0.000 0.281 102 Y C 2.817 178.780 175.900 0.105 0.000 1.113 102 Y CA 2.630 60.790 58.100 0.099 0.000 1.098 102 Y CB 0.021 38.526 38.460 0.074 0.000 0.996 102 Y HN 0.538 nan 8.280 nan 0.000 0.485 103 E N 0.191 120.543 120.200 0.253 0.000 2.118 103 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 103 E C 2.362 179.005 176.600 0.073 0.000 0.992 103 E CA 1.572 58.044 56.400 0.121 0.000 0.804 103 E CB -0.664 29.139 29.700 0.171 0.000 0.741 103 E HN 0.619 nan 8.360 nan 0.000 0.458 104 S N 0.002 115.764 115.700 0.104 0.000 2.402 104 S HA -0.090 4.379 4.470 -0.001 0.000 0.229 104 S C 2.134 176.815 174.600 0.135 0.000 1.021 104 S CA 1.492 59.759 58.200 0.112 0.000 0.974 104 S CB -0.507 62.761 63.200 0.113 0.000 0.800 104 S HN 0.098 nan 8.310 nan 0.000 0.484 105 T N 3.003 117.640 114.554 0.138 0.000 2.812 105 T HA 0.179 4.528 4.350 -0.001 0.000 0.264 105 T C 1.714 176.528 174.700 0.190 0.000 1.042 105 T CA 1.211 63.440 62.100 0.215 0.000 1.140 105 T CB -0.510 68.514 68.868 0.261 0.000 0.870 105 T HN 0.301 nan 8.240 nan 0.000 0.445 106 L N 1.073 122.318 121.223 0.036 0.000 2.012 106 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 106 L C 3.249 180.186 176.870 0.113 0.000 1.073 106 L CA 1.988 56.839 54.840 0.019 0.000 0.748 106 L CB -0.842 41.149 42.059 -0.113 0.000 0.891 106 L HN 0.294 nan 8.230 nan 0.000 0.431 107 K N 0.286 120.744 120.400 0.097 0.000 2.026 107 K HA -0.063 4.257 4.320 -0.001 0.000 0.208 107 K C 2.234 178.906 176.600 0.120 0.000 1.048 107 K CA 1.532 57.877 56.287 0.096 0.000 0.929 107 K CB -1.329 31.221 32.500 0.084 0.000 0.713 107 K HN 0.425 nan 8.250 nan 0.000 0.439 108 A N -0.116 122.806 122.820 0.170 0.000 1.933 108 A HA 0.052 4.371 4.320 -0.001 0.000 0.218 108 A C 2.203 179.904 177.584 0.194 0.000 1.175 108 A CA 1.686 53.840 52.037 0.195 0.000 0.628 108 A CB -0.556 18.604 19.000 0.266 0.000 0.814 108 A HN 0.650 nan 8.150 nan 0.000 0.444 109 F N 1.112 121.110 119.950 0.080 0.000 2.134 109 F HA -0.164 4.363 4.527 -0.001 0.000 0.299 109 F C 1.843 177.581 175.800 -0.104 0.000 1.097 109 F CA 2.036 59.989 58.000 -0.078 0.000 1.264 109 F CB -0.413 38.475 39.000 -0.187 0.000 1.001 109 F HN 0.400 nan 8.300 nan 0.000 0.479 110 D N -0.878 119.498 120.400 -0.039 0.000 2.123 110 D HA -0.186 4.453 4.640 -0.001 0.000 0.196 110 D C 2.034 178.235 176.300 -0.165 0.000 0.992 110 D CA 2.042 55.968 54.000 -0.123 0.000 0.833 110 D CB -0.205 40.594 40.800 -0.002 0.000 0.954 110 D HN 0.285 nan 8.370 nan 0.000 0.455 111 T N -1.038 113.464 114.554 -0.087 0.000 2.746 111 T HA -0.111 4.239 4.350 -0.001 0.000 0.267 111 T C 2.102 176.732 174.700 -0.117 0.000 1.039 111 T CA 1.388 63.447 62.100 -0.068 0.000 1.142 111 T CB -0.349 68.518 68.868 -0.003 0.000 0.866 111 T HN 0.070 nan 8.240 nan 0.000 0.444 112 S N 1.383 116.987 115.700 -0.160 0.000 2.368 112 S HA 0.041 4.510 4.470 -0.001 0.000 0.225 112 S C 2.034 176.450 174.600 -0.307 0.000 1.030 112 S CA 0.823 58.905 58.200 -0.197 0.000 0.999 112 S CB -0.458 62.640 63.200 -0.170 0.000 0.844 112 S HN 0.355 nan 8.310 nan 0.000 0.459 113 L N 0.970 121.897 121.223 -0.493 0.000 2.083 113 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 113 L C 2.442 179.166 176.870 -0.244 0.000 1.083 113 L CA 1.230 55.808 54.840 -0.436 0.000 0.752 113 L CB -0.413 41.326 42.059 -0.534 0.000 0.899 113 L HN 0.281 nan 8.230 nan 0.000 0.433 114 K N 0.124 120.408 120.400 -0.192 0.000 2.025 114 K HA -0.157 4.163 4.320 -0.001 0.000 0.207 114 K C 2.142 178.684 176.600 -0.097 0.000 1.049 114 K CA 1.190 57.406 56.287 -0.119 0.000 0.933 114 K CB -0.026 32.422 32.500 -0.087 0.000 0.714 114 K HN 0.235 nan 8.250 nan 0.000 0.438 115 K N 0.887 121.231 120.400 -0.094 0.000 2.032 115 K HA -0.136 4.184 4.320 -0.001 0.000 0.209 115 K C 2.084 178.639 176.600 -0.074 0.000 1.048 115 K CA 1.323 57.569 56.287 -0.069 0.000 0.927 115 K CB -0.225 32.242 32.500 -0.053 0.000 0.712 115 K HN 0.083 nan 8.250 nan 0.000 0.441 116 L N -0.074 121.086 121.223 -0.105 0.000 2.275 116 L HA -0.032 4.308 4.340 -0.001 0.000 0.215 116 L C 1.106 177.915 176.870 -0.103 0.000 1.119 116 L CA 0.730 55.507 54.840 -0.105 0.000 0.790 116 L CB -0.498 41.473 42.059 -0.147 0.000 0.919 116 L HN 0.498 nan 8.230 nan 0.000 0.443 117 G N 0.477 109.213 108.800 -0.107 0.000 2.272 117 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.280 117 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.280 117 G C 0.142 174.983 174.900 -0.099 0.000 1.067 117 G CA 0.524 45.572 45.100 -0.087 0.000 0.902 117 G HN 0.328 nan 8.290 nan 0.000 0.500 118 T N -1.343 113.130 114.554 -0.135 0.000 2.864 118 T HA 0.554 4.904 4.350 -0.001 0.000 0.299 118 T C 0.525 175.143 174.700 -0.135 0.000 1.166 118 T CA 0.332 62.343 62.100 -0.149 0.000 1.007 118 T CB 1.319 70.042 68.868 -0.242 0.000 1.219 118 T HN 0.238 nan 8.240 nan 0.000 0.506 119 D N 0.432 120.800 120.400 -0.054 0.000 2.369 119 D HA 0.152 4.792 4.640 -0.001 0.000 0.211 119 D C 0.162 176.554 176.300 0.154 0.000 1.077 119 D CA 0.117 54.140 54.000 0.039 0.000 0.842 119 D CB 0.077 40.931 40.800 0.090 0.000 0.947 119 D HN 0.603 nan 8.370 nan 0.000 0.509 120 Y N -0.940 119.317 120.300 -0.073 0.000 2.656 120 Y HA 0.547 5.097 4.550 -0.001 0.000 0.334 120 Y C -1.252 174.600 175.900 -0.079 0.000 1.179 120 Y CA -1.847 56.230 58.100 -0.038 0.000 1.050 120 Y CB 0.982 39.413 38.460 -0.049 0.000 1.308 120 Y HN -0.122 nan 8.280 nan 0.000 0.456 121 V N -1.185 118.723 119.914 -0.009 0.000 2.769 121 V HA 0.546 4.665 4.120 -0.001 0.000 0.312 121 V C -0.418 175.647 176.094 -0.048 0.000 1.058 121 V CA -0.429 61.779 62.300 -0.153 0.000 0.952 121 V CB 1.952 33.712 31.823 -0.106 0.000 1.019 121 V HN 0.941 nan 8.190 nan 0.000 0.445 122 D N 1.644 121.882 120.400 -0.270 0.000 2.194 122 D HA 0.189 4.829 4.640 -0.001 0.000 0.204 122 D C 0.054 176.118 176.300 -0.393 0.000 0.964 122 D CA 1.259 54.959 54.000 -0.500 0.000 0.846 122 D CB 0.233 40.205 40.800 -1.381 0.000 0.962 122 D HN 0.459 nan 8.370 nan 0.000 0.490 123 L N -0.268 120.828 121.223 -0.211 0.000 2.493 123 L HA 0.401 4.741 4.340 -0.001 0.000 0.265 123 L C -2.168 174.800 176.870 0.163 0.000 0.954 123 L CA -1.071 53.808 54.840 0.065 0.000 0.844 123 L CB 1.675 43.904 42.059 0.284 0.000 1.302 123 L HN -0.179 nan 8.230 nan 0.000 0.405 124 Y N 5.221 125.495 120.300 -0.044 0.000 2.350 124 Y HA 0.748 5.297 4.550 -0.001 0.000 0.338 124 Y C -1.406 174.565 175.900 0.118 0.000 0.961 124 Y CA -1.371 56.661 58.100 -0.113 0.000 1.100 124 Y CB 1.538 39.681 38.460 -0.529 0.000 1.179 124 Y HN 0.559 nan 8.280 nan 0.000 0.454 125 L N 6.595 127.906 121.223 0.148 0.000 2.362 125 L HA 0.541 4.881 4.340 -0.001 0.000 0.271 125 L C -0.468 176.507 176.870 0.175 0.000 1.002 125 L CA -1.067 53.902 54.840 0.215 0.000 0.818 125 L CB 2.275 44.369 42.059 0.059 0.000 1.298 125 L HN 0.485 nan 8.230 nan 0.000 0.420 126 I N 1.629 122.238 120.570 0.065 0.000 2.517 126 I HA -0.034 4.136 4.170 -0.001 0.000 0.285 126 I C 1.268 177.427 176.117 0.071 0.000 1.106 126 I CA 0.085 61.367 61.300 -0.029 0.000 1.402 126 I CB 0.659 38.539 38.000 -0.200 0.000 1.399 126 I HN 0.740 nan 8.210 nan 0.000 0.535 127 H N 5.600 124.696 119.070 0.043 0.000 2.357 127 H HA -0.050 4.506 4.556 -0.001 0.000 0.301 127 H C -0.351 174.846 175.328 -0.218 0.000 1.082 127 H CA 1.173 57.207 56.048 -0.022 0.000 1.342 127 H CB 0.442 30.327 29.762 0.205 0.000 1.389 127 H HN 0.551 nan 8.280 nan 0.000 0.511 128 W N -1.062 120.357 121.300 0.199 0.000 3.107 128 W HA 0.282 4.941 4.660 -0.001 0.000 0.331 128 W C -2.170 174.342 176.519 -0.012 0.000 1.204 128 W CA -2.247 55.150 57.345 0.088 0.000 1.184 128 W CB 1.286 30.693 29.460 -0.089 0.000 1.421 128 W HN -0.133 nan 8.180 nan 0.000 0.544 129 P HA 0.099 nan 4.420 nan 0.000 0.243 129 P C -0.431 176.875 177.300 0.011 0.000 1.668 129 P CA 0.688 63.489 63.100 -0.497 0.000 0.898 129 P CB 0.078 31.082 31.700 -1.160 0.000 1.637 130 M N 1.502 121.147 119.600 0.075 0.000 2.518 130 M HA 0.336 4.816 4.480 -0.001 0.000 0.300 130 M C -2.156 174.109 176.300 -0.059 0.000 1.175 130 M CA -2.356 52.936 55.300 -0.015 0.000 0.890 130 M CB 2.998 35.531 32.600 -0.113 0.000 1.710 130 M HN -0.263 nan 8.290 nan 0.000 0.453 131 P HA 0.081 nan 4.420 nan 0.000 0.267 131 P C -0.345 176.916 177.300 -0.064 0.000 1.289 131 P CA 0.396 63.449 63.100 -0.078 0.000 0.866 131 P CB 0.507 32.155 31.700 -0.086 0.000 1.309 132 S N -3.075 112.584 115.700 -0.067 0.000 2.565 132 S HA 0.585 5.055 4.470 -0.001 0.000 0.269 132 S C 1.093 175.492 174.600 -0.335 0.000 1.153 132 S CA -0.150 57.965 58.200 -0.142 0.000 0.835 132 S CB 1.371 64.490 63.200 -0.136 0.000 1.122 132 S HN -0.065 nan 8.310 nan 0.000 0.462 133 K N 0.879 120.984 120.400 -0.492 0.000 2.057 133 K HA -0.076 4.243 4.320 -0.001 0.000 0.207 133 K C 1.404 177.451 176.600 -0.922 0.000 1.049 133 K CA 2.153 57.775 56.287 -1.109 0.000 0.931 133 K CB -1.552 30.595 32.500 -0.588 0.000 0.714 133 K HN 0.772 nan 8.250 nan 0.000 0.440 134 D N 0.395 120.532 120.400 -0.438 0.000 2.144 134 D HA -0.051 4.589 4.640 -0.001 0.000 0.200 134 D C 2.046 178.231 176.300 -0.193 0.000 0.978 134 D CA 1.203 55.043 54.000 -0.266 0.000 0.833 134 D CB 0.023 40.731 40.800 -0.153 0.000 0.961 134 D HN 0.384 nan 8.370 nan 0.000 0.470 135 L N 0.759 121.883 121.223 -0.166 0.000 2.042 135 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 135 L C 2.521 179.407 176.870 0.027 0.000 1.076 135 L CA 1.067 55.876 54.840 -0.052 0.000 0.749 135 L CB -0.546 41.496 42.059 -0.028 0.000 0.893 135 L HN 0.101 nan 8.230 nan 0.000 0.432 136 F N -2.346 117.606 119.950 0.003 0.000 2.456 136 F HA -0.039 4.488 4.527 -0.001 0.000 0.298 136 F C 2.208 178.045 175.800 0.062 0.000 1.104 136 F CA 0.576 58.594 58.000 0.030 0.000 1.435 136 F CB -0.774 38.267 39.000 0.068 0.000 1.078 136 F HN -0.081 nan 8.300 nan 0.000 0.546 137 M N 0.789 120.431 119.600 0.071 0.000 2.175 137 M HA -0.075 4.404 4.480 -0.001 0.000 0.264 137 M C 2.017 178.446 176.300 0.214 0.000 1.063 137 M CA 1.230 56.632 55.300 0.171 0.000 1.119 137 M CB -1.086 31.513 32.600 -0.001 0.000 1.377 137 M HN 0.239 nan 8.290 nan 0.000 0.415 138 E N -0.397 119.891 120.200 0.146 0.000 2.152 138 E HA -0.068 4.282 4.350 -0.001 0.000 0.192 138 E C 2.003 178.760 176.600 0.261 0.000 0.983 138 E CA 1.210 57.727 56.400 0.195 0.000 0.818 138 E CB -0.285 29.505 29.700 0.149 0.000 0.758 138 E HN 0.441 nan 8.360 nan 0.000 0.467 139 T N 0.925 115.600 114.554 0.202 0.000 2.708 139 T HA -0.166 4.183 4.350 -0.001 0.000 0.266 139 T C 1.397 176.161 174.700 0.106 0.000 1.037 139 T CA 0.981 63.167 62.100 0.143 0.000 1.146 139 T CB -0.358 68.539 68.868 0.049 0.000 0.865 139 T HN 0.415 nan 8.240 nan 0.000 0.435 140 W N 2.300 123.522 121.300 -0.130 0.000 2.363 140 W HA -0.125 4.534 4.660 -0.001 0.000 0.296 140 W C 2.553 179.129 176.519 0.095 0.000 1.212 140 W CA 1.025 58.290 57.345 -0.133 0.000 1.260 140 W CB -0.220 29.215 29.460 -0.042 0.000 1.131 140 W HN 0.173 nan 8.180 nan 0.000 0.530 141 R N 0.690 121.346 120.500 0.260 0.000 2.091 141 R HA -0.185 4.155 4.340 -0.001 0.000 0.238 141 R C 2.375 178.847 176.300 0.288 0.000 1.136 141 R CA 2.062 58.301 56.100 0.232 0.000 0.959 141 R CB -0.656 29.804 30.300 0.267 0.000 0.856 141 R HN 0.098 nan 8.270 nan 0.000 0.437 142 A N 0.239 123.228 122.820 0.282 0.000 1.902 142 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 142 A C 1.890 179.519 177.584 0.075 0.000 1.181 142 A CA 1.107 53.135 52.037 -0.015 0.000 0.623 142 A CB -0.650 18.266 19.000 -0.140 0.000 0.818 142 A HN 0.349 nan 8.150 nan 0.000 0.443 143 F N 0.087 119.952 119.950 -0.142 0.000 2.126 143 F HA -0.138 4.389 4.527 -0.001 0.000 0.299 143 F C 2.149 177.741 175.800 -0.346 0.000 1.096 143 F CA 0.793 58.648 58.000 -0.241 0.000 1.255 143 F CB -0.773 38.021 39.000 -0.344 0.000 0.997 143 F HN 0.125 nan 8.300 nan 0.000 0.479 144 I N -0.288 120.168 120.570 -0.190 0.000 2.286 144 I HA -0.307 3.863 4.170 -0.001 0.000 0.248 144 I C 2.439 178.486 176.117 -0.116 0.000 1.115 144 I CA 1.400 62.566 61.300 -0.224 0.000 1.392 144 I CB -0.356 37.517 38.000 -0.211 0.000 1.065 144 I HN -0.003 nan 8.210 nan 0.000 0.418 145 K N 1.581 121.949 120.400 -0.055 0.000 2.062 145 K HA -0.087 4.233 4.320 -0.001 0.000 0.205 145 K C 1.922 178.454 176.600 -0.113 0.000 1.051 145 K CA 1.571 57.837 56.287 -0.034 0.000 0.941 145 K CB -0.473 32.050 32.500 0.039 0.000 0.719 145 K HN 0.218 nan 8.250 nan 0.000 0.440 146 L N 0.713 121.817 121.223 -0.200 0.000 2.046 146 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 146 L C 2.668 179.387 176.870 -0.253 0.000 1.077 146 L CA 1.767 56.414 54.840 -0.322 0.000 0.747 146 L CB -0.481 41.204 42.059 -0.624 0.000 0.896 146 L HN 0.287 nan 8.230 nan 0.000 0.432 147 K N 0.515 120.786 120.400 -0.215 0.000 2.062 147 K HA -0.176 4.144 4.320 -0.001 0.000 0.205 147 K C 1.905 178.437 176.600 -0.114 0.000 1.051 147 K CA 1.259 57.449 56.287 -0.162 0.000 0.941 147 K CB 0.052 32.460 32.500 -0.154 0.000 0.719 147 K HN 0.277 nan 8.250 nan 0.000 0.440 148 E N 0.641 120.782 120.200 -0.098 0.000 2.085 148 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 148 E C 1.707 178.271 176.600 -0.061 0.000 0.994 148 E CA 1.475 57.836 56.400 -0.066 0.000 0.801 148 E CB 0.048 29.721 29.700 -0.046 0.000 0.743 148 E HN 0.418 nan 8.360 nan 0.000 0.453 149 E N -0.758 119.400 120.200 -0.070 0.000 2.409 149 E HA -0.067 4.282 4.350 -0.001 0.000 0.198 149 E C 1.140 177.702 176.600 -0.063 0.000 1.024 149 E CA 0.380 56.745 56.400 -0.058 0.000 0.861 149 E CB 0.112 29.777 29.700 -0.059 0.000 0.788 149 E HN 0.420 nan 8.360 nan 0.000 0.521 150 G N 1.302 110.052 108.800 -0.082 0.000 2.159 150 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.256 150 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.256 150 G C 0.915 175.770 174.900 -0.074 0.000 0.977 150 G CA 0.535 45.582 45.100 -0.089 0.000 0.652 150 G HN 0.252 nan 8.290 nan 0.000 0.531 151 R N -0.928 119.539 120.500 -0.055 0.000 2.246 151 R HA 0.350 4.689 4.340 -0.001 0.000 0.199 151 R C 0.498 176.827 176.300 0.049 0.000 0.984 151 R CA 0.909 57.036 56.100 0.045 0.000 1.015 151 R CB 0.561 30.919 30.300 0.096 0.000 0.930 151 R HN 0.331 nan 8.270 nan 0.000 0.475 152 V N 1.387 121.225 119.914 -0.128 0.000 2.531 152 V HA 0.143 4.262 4.120 -0.001 0.000 0.301 152 V C 0.186 176.224 176.094 -0.093 0.000 1.034 152 V CA -0.669 61.546 62.300 -0.141 0.000 0.865 152 V CB 2.025 33.643 31.823 -0.342 0.000 0.995 152 V HN -0.022 nan 8.190 nan 0.000 0.424 153 K N 1.618 121.989 120.400 -0.047 0.000 2.076 153 K HA 0.203 4.523 4.320 -0.001 0.000 0.204 153 K C 0.563 177.144 176.600 -0.032 0.000 1.051 153 K CA 0.661 56.915 56.287 -0.055 0.000 0.949 153 K CB 0.160 32.626 32.500 -0.057 0.000 0.726 153 K HN 0.575 nan 8.250 nan 0.000 0.443 154 S N 0.303 115.998 115.700 -0.008 0.000 2.549 154 S HA 0.615 5.084 4.470 -0.001 0.000 0.280 154 S C -0.317 174.320 174.600 0.061 0.000 1.109 154 S CA -0.950 57.277 58.200 0.045 0.000 0.905 154 S CB 2.036 65.310 63.200 0.122 0.000 1.081 154 S HN 0.236 nan 8.310 nan 0.000 0.477 155 I N -0.641 119.984 120.570 0.091 0.000 2.569 155 I HA 1.032 5.201 4.170 -0.001 0.000 0.296 155 I C 0.140 176.487 176.117 0.382 0.000 1.028 155 I CA -0.706 60.709 61.300 0.191 0.000 1.082 155 I CB 1.800 39.797 38.000 -0.005 0.000 1.264 155 I HN 0.746 nan 8.210 nan 0.000 0.429 156 G N 3.676 112.764 108.800 0.481 0.000 2.706 156 G HA2 0.709 4.669 3.960 -0.001 0.000 0.307 156 G HA3 0.709 4.669 3.960 -0.001 0.000 0.307 156 G C -1.107 173.836 174.900 0.072 0.000 1.307 156 G CA -0.185 45.083 45.100 0.281 0.000 0.790 156 G HN 1.070 nan 8.290 nan 0.000 0.503 157 V N -3.150 116.608 119.914 -0.260 0.000 3.167 157 V HA 0.956 5.076 4.120 -0.001 0.000 0.310 157 V C -0.415 175.500 176.094 -0.297 0.000 1.207 157 V CA -0.573 61.398 62.300 -0.548 0.000 1.059 157 V CB 1.353 32.218 31.823 -1.596 0.000 1.079 157 V HN 1.370 nan 8.190 nan 0.000 0.446 158 S N 0.807 116.390 115.700 -0.194 0.000 2.549 158 S HA 0.561 5.030 4.470 -0.001 0.000 0.280 158 S C -0.031 174.614 174.600 0.075 0.000 1.109 158 S CA 0.002 58.179 58.200 -0.038 0.000 0.905 158 S CB 1.031 64.169 63.200 -0.102 0.000 1.081 158 S HN 1.271 nan 8.310 nan 0.000 0.477 159 N N 0.815 119.569 118.700 0.090 0.000 2.741 159 N HA -0.158 4.582 4.740 -0.001 0.000 0.251 159 N C -0.972 174.654 175.510 0.192 0.000 1.112 159 N CA 0.872 53.968 53.050 0.078 0.000 0.750 159 N CB -1.457 36.812 38.487 -0.363 0.000 1.119 159 N HN 0.468 nan 8.380 nan 0.000 0.561 160 F N 1.385 121.287 119.950 -0.081 0.000 2.399 160 F HA 0.317 4.843 4.527 -0.001 0.000 0.342 160 F C 1.640 177.387 175.800 -0.088 0.000 1.106 160 F CA -0.244 57.669 58.000 -0.147 0.000 1.196 160 F CB 0.695 39.527 39.000 -0.280 0.000 1.163 160 F HN -0.189 nan 8.300 nan 0.000 0.547 161 R N -0.051 120.415 120.500 -0.058 0.000 2.607 161 R HA 0.297 4.636 4.340 -0.001 0.000 0.261 161 R C 1.438 177.619 176.300 -0.199 0.000 1.051 161 R CA 0.096 56.142 56.100 -0.089 0.000 1.110 161 R CB 0.664 30.910 30.300 -0.089 0.000 1.158 161 R HN 0.770 nan 8.270 nan 0.000 0.543 162 T N -1.775 112.599 114.554 -0.299 0.000 2.720 162 T HA -0.220 4.129 4.350 -0.001 0.000 0.268 162 T C 1.895 176.282 174.700 -0.521 0.000 1.037 162 T CA 1.382 63.092 62.100 -0.650 0.000 1.144 162 T CB -0.342 68.180 68.868 -0.577 0.000 0.864 162 T HN 0.597 nan 8.240 nan 0.000 0.444 163 A N 2.074 124.739 122.820 -0.259 0.000 1.969 163 A HA -0.071 4.249 4.320 -0.001 0.000 0.218 163 A C 2.191 179.723 177.584 -0.087 0.000 1.169 163 A CA 1.614 53.566 52.037 -0.142 0.000 0.635 163 A CB -0.652 18.300 19.000 -0.079 0.000 0.810 163 A HN 0.557 nan 8.150 nan 0.000 0.445 164 D N 0.370 120.703 120.400 -0.111 0.000 2.097 164 D HA -0.116 4.524 4.640 -0.001 0.000 0.197 164 D C 1.978 178.283 176.300 0.007 0.000 0.984 164 D CA 1.133 55.097 54.000 -0.061 0.000 0.826 164 D CB -0.459 40.036 40.800 -0.508 0.000 0.973 164 D HN 0.448 nan 8.370 nan 0.000 0.460 165 L N 0.981 122.165 121.223 -0.065 0.000 2.042 165 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 165 L C 2.402 179.262 176.870 -0.016 0.000 1.076 165 L CA 1.283 56.085 54.840 -0.063 0.000 0.749 165 L CB -0.423 41.554 42.059 -0.137 0.000 0.893 165 L HN 0.019 nan 8.230 nan 0.000 0.432 166 E N -0.182 119.985 120.200 -0.055 0.000 2.077 166 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 166 E C 2.372 179.001 176.600 0.048 0.000 0.989 166 E CA 0.996 57.421 56.400 0.042 0.000 0.800 166 E CB -0.032 29.684 29.700 0.026 0.000 0.746 166 E HN 0.424 nan 8.360 nan 0.000 0.452 167 R N 0.293 120.829 120.500 0.060 0.000 2.075 167 R HA -0.124 4.215 4.340 -0.001 0.000 0.232 167 R C 2.414 178.781 176.300 0.113 0.000 1.126 167 R CA 0.737 56.890 56.100 0.088 0.000 0.963 167 R CB -0.349 30.019 30.300 0.114 0.000 0.858 167 R HN 0.086 nan 8.270 nan 0.000 0.435 168 L N 1.101 122.400 121.223 0.127 0.000 1.989 168 L HA -0.172 4.167 4.340 -0.001 0.000 0.211 168 L C 2.029 178.917 176.870 0.030 0.000 1.071 168 L CA 1.752 56.605 54.840 0.022 0.000 0.749 168 L CB -0.306 41.606 42.059 -0.245 0.000 0.890 168 L HN 0.139 nan 8.230 nan 0.000 0.431 169 I N -0.621 119.968 120.570 0.030 0.000 2.252 169 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 169 I C 2.821 178.991 176.117 0.087 0.000 1.102 169 I CA 1.558 62.902 61.300 0.073 0.000 1.385 169 I CB -0.755 37.273 38.000 0.048 0.000 1.064 169 I HN 0.284 nan 8.210 nan 0.000 0.414 170 K N 0.843 121.286 120.400 0.071 0.000 2.025 170 K HA -0.172 4.148 4.320 -0.001 0.000 0.207 170 K C 1.886 178.530 176.600 0.072 0.000 1.049 170 K CA 1.819 58.145 56.287 0.066 0.000 0.933 170 K CB -0.987 31.545 32.500 0.053 0.000 0.714 170 K HN 0.482 nan 8.250 nan 0.000 0.438 171 E N 0.287 120.536 120.200 0.081 0.000 2.112 171 E HA -0.083 4.266 4.350 -0.001 0.000 0.190 171 E C 2.343 179.012 176.600 0.114 0.000 0.979 171 E CA 1.404 57.853 56.400 0.082 0.000 0.814 171 E CB 0.177 29.918 29.700 0.069 0.000 0.762 171 E HN 0.712 nan 8.360 nan 0.000 0.460 172 S N -1.163 114.639 115.700 0.169 0.000 2.492 172 S HA 0.164 4.634 4.470 -0.001 0.000 0.218 172 S C 1.751 176.458 174.600 0.179 0.000 1.016 172 S CA 0.499 58.831 58.200 0.220 0.000 0.916 172 S CB 0.656 64.114 63.200 0.429 0.000 0.791 172 S HN 0.315 nan 8.310 nan 0.000 0.513 173 G N 0.597 109.491 108.800 0.158 0.000 2.175 173 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.265 173 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.265 173 G C 0.026 175.018 174.900 0.154 0.000 0.979 173 G CA 0.392 45.568 45.100 0.128 0.000 0.663 173 G HN 0.911 nan 8.290 nan 0.000 0.533 174 V N 1.297 121.359 119.914 0.247 0.000 2.378 174 V HA 0.547 4.666 4.120 -0.001 0.000 0.288 174 V C 0.502 176.835 176.094 0.400 0.000 1.016 174 V CA -0.290 62.184 62.300 0.289 0.000 0.840 174 V CB 1.693 33.660 31.823 0.240 0.000 0.994 174 V HN 0.246 nan 8.190 nan 0.000 0.431 175 T N 8.230 122.940 114.554 0.260 0.000 2.780 175 T HA 0.334 4.684 4.350 -0.001 0.000 0.294 175 T C -2.323 172.531 174.700 0.256 0.000 0.949 175 T CA -0.865 61.353 62.100 0.195 0.000 1.074 175 T CB 1.211 70.154 68.868 0.124 0.000 0.910 175 T HN 0.472 nan 8.240 nan 0.000 0.501 176 P HA 0.032 nan 4.420 nan 0.000 0.267 176 P C 1.354 178.718 177.300 0.107 0.000 1.200 176 P CA -0.302 62.917 63.100 0.199 0.000 0.772 176 P CB 0.483 32.082 31.700 -0.168 0.000 0.855 177 V N 0.695 120.688 119.914 0.132 0.000 2.515 177 V HA -0.055 4.065 4.120 -0.001 0.000 0.250 177 V C 0.835 176.926 176.094 -0.005 0.000 1.058 177 V CA 1.508 63.845 62.300 0.061 0.000 1.064 177 V CB -1.415 30.456 31.823 0.080 0.000 0.675 177 V HN 0.517 nan 8.190 nan 0.000 0.461 178 L N -2.490 118.713 121.223 -0.032 0.000 2.622 178 L HA 0.760 5.100 4.340 -0.001 0.000 0.258 178 L C -1.291 175.476 176.870 -0.172 0.000 0.996 178 L CA -1.134 53.641 54.840 -0.108 0.000 0.858 178 L CB 1.463 43.497 42.059 -0.041 0.000 1.449 178 L HN 0.026 nan 8.230 nan 0.000 0.411 179 N N 0.954 119.500 118.700 -0.258 0.000 2.442 179 N HA 0.360 5.099 4.740 -0.001 0.000 0.274 179 N C -1.489 174.009 175.510 -0.019 0.000 1.002 179 N CA -0.262 52.674 53.050 -0.190 0.000 0.910 179 N CB 1.843 40.178 38.487 -0.253 0.000 1.244 179 N HN 0.867 nan 8.380 nan 0.000 0.492 180 Q N 4.633 124.458 119.800 0.040 0.000 2.314 180 Q HA 0.444 4.784 4.340 -0.001 0.000 0.257 180 Q C -0.633 175.528 176.000 0.269 0.000 0.975 180 Q CA -0.467 55.425 55.803 0.149 0.000 0.933 180 Q CB 0.335 29.160 28.738 0.145 0.000 1.195 180 Q HN 0.734 nan 8.270 nan 0.000 0.426 181 I N -0.060 120.624 120.570 0.189 0.000 2.865 181 I HA 0.502 4.672 4.170 -0.001 0.000 0.302 181 I C -0.573 175.234 176.117 -0.517 0.000 1.140 181 I CA -1.236 60.086 61.300 0.036 0.000 1.021 181 I CB 2.011 40.058 38.000 0.079 0.000 1.233 181 I HN 0.504 nan 8.210 nan 0.000 0.427 182 E N 4.498 124.031 120.200 -1.112 0.000 2.480 182 E HA 0.271 4.620 4.350 -0.001 0.000 0.258 182 E C -1.554 174.837 176.600 -0.348 0.000 0.984 182 E CA 0.088 55.712 56.400 -1.293 0.000 0.930 182 E CB 0.802 29.752 29.700 -1.250 0.000 0.936 182 E HN 0.625 nan 8.360 nan 0.000 0.466 183 L N 5.588 126.692 121.223 -0.199 0.000 2.614 183 L HA 0.376 4.716 4.340 -0.001 0.000 0.264 183 L C -1.528 175.481 176.870 0.232 0.000 0.940 183 L CA -0.519 54.324 54.840 0.006 0.000 0.903 183 L CB 1.429 43.528 42.059 0.067 0.000 1.306 183 L HN 0.853 nan 8.230 nan 0.000 0.410 184 H N 1.741 120.970 119.070 0.264 0.000 2.948 184 H HA 0.514 5.070 4.556 -0.001 0.000 0.315 184 H C -2.855 172.486 175.328 0.022 0.000 1.360 184 H CA -1.652 54.537 56.048 0.235 0.000 1.125 184 H CB 0.625 30.470 29.762 0.139 0.000 1.844 184 H HN 0.054 nan 8.280 nan 0.000 0.529 185 P HA -0.082 nan 4.420 nan 0.000 0.222 185 P C 0.655 177.870 177.300 -0.143 0.000 1.147 185 P CA 1.379 64.258 63.100 -0.368 0.000 0.790 185 P CB 0.250 31.639 31.700 -0.519 0.000 0.780 186 Q N -2.625 117.234 119.800 0.100 0.000 2.360 186 Q HA 0.149 4.488 4.340 -0.001 0.000 0.202 186 Q C -0.245 175.817 176.000 0.103 0.000 0.915 186 Q CA 0.055 55.921 55.803 0.104 0.000 0.943 186 Q CB 0.202 29.056 28.738 0.193 0.000 1.064 186 Q HN 0.200 nan 8.270 nan 0.000 0.511 187 F N 0.532 120.281 119.950 -0.336 0.000 3.065 187 F HA 0.223 4.750 4.527 -0.000 0.000 0.383 187 F C 0.198 175.809 175.800 -0.315 0.000 1.259 187 F CA -0.260 57.506 58.000 -0.390 0.000 1.217 187 F CB 0.712 39.326 39.000 -0.642 0.000 2.042 187 F HN -0.189 nan 8.300 nan 0.000 0.641 188 Q N 1.481 121.102 119.800 -0.298 0.000 2.408 188 Q HA 0.094 4.433 4.340 -0.001 0.000 0.205 188 Q C 0.109 175.980 176.000 -0.215 0.000 0.919 188 Q CA 0.233 55.954 55.803 -0.136 0.000 0.932 188 Q CB 0.271 29.007 28.738 -0.004 0.000 1.058 188 Q HN 0.514 nan 8.270 nan 0.000 0.517 189 Q N 0.786 120.322 119.800 -0.439 0.000 2.464 189 Q HA -0.222 4.117 4.340 -0.001 0.000 0.304 189 Q C -0.426 175.434 176.000 -0.234 0.000 1.401 189 Q CA 0.669 56.236 55.803 -0.394 0.000 0.806 189 Q CB -1.235 27.313 28.738 -0.316 0.000 1.134 189 Q HN 0.441 nan 8.270 nan 0.000 0.411 190 D N 0.879 121.167 120.400 -0.188 0.000 2.092 190 D HA -0.169 4.471 4.640 -0.001 0.000 0.193 190 D C 1.703 177.940 176.300 -0.104 0.000 0.994 190 D CA 1.632 55.565 54.000 -0.112 0.000 0.828 190 D CB 0.010 40.762 40.800 -0.081 0.000 0.963 190 D HN 0.623 nan 8.370 nan 0.000 0.450 191 E N 0.215 120.351 120.200 -0.107 0.000 2.065 191 E HA -0.199 4.150 4.350 -0.001 0.000 0.201 191 E C 2.306 178.859 176.600 -0.079 0.000 1.016 191 E CA 0.899 57.256 56.400 -0.072 0.000 0.818 191 E CB -0.228 29.426 29.700 -0.076 0.000 0.749 191 E HN 0.211 nan 8.360 nan 0.000 0.453 192 L N 0.041 121.162 121.223 -0.171 0.000 2.093 192 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 192 L C 2.830 179.405 176.870 -0.492 0.000 1.085 192 L CA 0.984 55.644 54.840 -0.299 0.000 0.755 192 L CB -0.197 41.643 42.059 -0.366 0.000 0.904 192 L HN 0.121 nan 8.230 nan 0.000 0.435 193 R N -0.680 119.610 120.500 -0.349 0.000 2.096 193 R HA -0.183 4.157 4.340 -0.001 0.000 0.235 193 R C 2.129 178.383 176.300 -0.077 0.000 1.127 193 R CA 1.066 57.026 56.100 -0.233 0.000 0.968 193 R CB -0.397 29.836 30.300 -0.111 0.000 0.861 193 R HN 0.191 nan 8.270 nan 0.000 0.440 194 L N 0.338 121.534 121.223 -0.044 0.000 2.012 194 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 194 L C 1.953 178.858 176.870 0.059 0.000 1.073 194 L CA 1.692 56.536 54.840 0.005 0.000 0.748 194 L CB -0.702 41.366 42.059 0.015 0.000 0.891 194 L HN 0.044 nan 8.230 nan 0.000 0.431 195 F N -0.315 119.626 119.950 -0.015 0.000 2.134 195 F HA -0.241 4.285 4.527 -0.001 0.000 0.299 195 F C 2.482 178.429 175.800 0.244 0.000 1.097 195 F CA 1.986 60.061 58.000 0.125 0.000 1.264 195 F CB -0.359 38.700 39.000 0.099 0.000 1.001 195 F HN 0.306 nan 8.300 nan 0.000 0.479 196 H N -1.113 118.129 119.070 0.287 0.000 2.290 196 H HA -0.151 4.405 4.556 -0.001 0.000 0.298 196 H C 2.488 177.828 175.328 0.020 0.000 1.087 196 H CA 0.655 56.808 56.048 0.174 0.000 1.291 196 H CB -0.807 29.026 29.762 0.118 0.000 1.369 196 H HN 0.450 nan 8.280 nan 0.000 0.492 197 G N 0.925 109.787 108.800 0.103 0.000 2.440 197 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 197 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 197 G C 1.496 176.320 174.900 -0.125 0.000 1.154 197 G CA 0.770 45.862 45.100 -0.013 0.000 0.767 197 G HN 0.330 nan 8.290 nan 0.000 0.552 198 K N -0.613 119.636 120.400 -0.252 0.000 2.283 198 K HA -0.009 4.311 4.320 -0.001 0.000 0.202 198 K C 1.148 177.298 176.600 -0.750 0.000 1.048 198 K CA 0.906 56.889 56.287 -0.508 0.000 0.948 198 K CB -0.028 32.076 32.500 -0.660 0.000 0.742 198 K HN 0.502 nan 8.250 nan 0.000 0.458 199 H N -0.914 118.016 119.070 -0.234 0.000 2.662 199 H HA 0.086 4.642 4.556 -0.001 0.000 0.268 199 H C -0.798 174.481 175.328 -0.082 0.000 1.152 199 H CA -0.306 55.628 56.048 -0.190 0.000 1.072 199 H CB 0.723 30.298 29.762 -0.311 0.000 1.660 199 H HN 0.048 nan 8.280 nan 0.000 0.584 200 D N 0.917 121.311 120.400 -0.010 0.000 2.746 200 D HA -0.176 4.463 4.640 -0.001 0.000 0.236 200 D C -0.846 175.462 176.300 0.014 0.000 1.129 200 D CA 0.406 54.404 54.000 -0.003 0.000 0.691 200 D CB -1.351 39.445 40.800 -0.006 0.000 1.077 200 D HN 0.492 nan 8.370 nan 0.000 0.432 201 I N 0.233 120.818 120.570 0.025 0.000 2.354 201 I HA 0.575 4.744 4.170 -0.001 0.000 0.292 201 I C 1.051 177.130 176.117 -0.063 0.000 0.989 201 I CA -0.823 60.453 61.300 -0.040 0.000 1.188 201 I CB 1.656 39.602 38.000 -0.088 0.000 1.342 201 I HN 0.187 nan 8.210 nan 0.000 0.457 202 A N 4.537 127.309 122.820 -0.079 0.000 2.371 202 A HA 0.547 4.867 4.320 -0.001 0.000 0.257 202 A C 0.080 177.623 177.584 -0.070 0.000 1.089 202 A CA -0.113 51.895 52.037 -0.048 0.000 0.794 202 A CB 0.258 19.234 19.000 -0.040 0.000 1.029 202 A HN 0.674 nan 8.150 nan 0.000 0.488 203 T N 1.862 116.439 114.554 0.038 0.000 2.767 203 T HA 0.439 4.789 4.350 -0.001 0.000 0.284 203 T C -0.321 174.415 174.700 0.060 0.000 0.973 203 T CA -0.145 62.023 62.100 0.113 0.000 0.996 203 T CB 0.714 69.708 68.868 0.211 0.000 0.927 203 T HN 0.683 nan 8.240 nan 0.000 0.456 204 E N 1.858 122.095 120.200 0.062 0.000 2.191 204 E HA 0.585 4.934 4.350 -0.001 0.000 0.263 204 E C -1.051 175.589 176.600 0.067 0.000 0.881 204 E CA -0.902 55.534 56.400 0.060 0.000 0.757 204 E CB 1.093 30.839 29.700 0.076 0.000 1.147 204 E HN 0.700 nan 8.360 nan 0.000 0.414 205 A N 6.530 129.361 122.820 0.017 0.000 2.279 205 A HA 0.284 4.603 4.320 -0.001 0.000 0.306 205 A C -0.425 177.163 177.584 0.006 0.000 1.300 205 A CA -0.800 51.217 52.037 -0.033 0.000 0.925 205 A CB 0.028 18.951 19.000 -0.129 0.000 1.152 205 A HN 0.662 nan 8.150 nan 0.000 0.544 206 W N 1.522 122.804 121.300 -0.029 0.000 2.303 206 W HA 0.494 5.154 4.660 -0.001 0.000 0.334 206 W C 0.284 176.771 176.519 -0.054 0.000 1.197 206 W CA -0.166 57.130 57.345 -0.082 0.000 1.262 206 W CB 0.520 29.918 29.460 -0.102 0.000 1.153 206 W HN 0.971 nan 8.180 nan 0.000 0.596 207 S N 2.820 118.654 115.700 0.224 0.000 3.550 207 S HA -0.170 4.300 4.470 -0.001 0.000 0.372 207 S C -0.840 173.783 174.600 0.038 0.000 0.966 207 S CA 0.761 58.999 58.200 0.064 0.000 1.229 207 S CB -0.765 62.481 63.200 0.078 0.000 0.917 207 S HN 0.575 nan 8.310 nan 0.000 0.496 208 P HA -0.047 nan 4.420 nan 0.000 0.222 208 P C 1.337 178.788 177.300 0.253 0.000 1.147 208 P CA 0.767 63.885 63.100 0.030 0.000 0.790 208 P CB -0.008 31.487 31.700 -0.342 0.000 0.780 209 L N -1.782 119.506 121.223 0.107 0.000 2.492 209 L HA 0.204 4.544 4.340 -0.001 0.000 0.223 209 L C 1.342 178.191 176.870 -0.034 0.000 1.132 209 L CA 0.499 55.387 54.840 0.080 0.000 0.850 209 L CB -1.035 41.053 42.059 0.049 0.000 0.966 209 L HN 0.111 nan 8.230 nan 0.000 0.454 215 L N -0.743 120.468 121.223 -0.020 0.000 2.187 215 L HA -0.010 4.330 4.340 -0.001 0.000 0.213 215 L C 1.947 178.811 176.870 -0.010 0.000 1.100 215 L CA 2.384 57.218 54.840 -0.010 0.000 0.765 215 L CB -0.583 41.474 42.059 -0.003 0.000 0.904 215 L HN 0.287 nan 8.230 nan 0.000 0.437 216 E N -0.516 119.676 120.200 -0.013 0.000 2.558 216 E HA 0.163 4.513 4.350 -0.001 0.000 0.205 216 E C -0.415 176.176 176.600 -0.016 0.000 1.006 216 E CA -0.253 56.140 56.400 -0.012 0.000 0.961 216 E CB 0.023 29.717 29.700 -0.009 0.000 1.044 216 E HN 0.886 nan 8.360 nan 0.000 0.465 217 D N 1.694 122.080 120.400 -0.023 0.000 2.425 217 D HA 0.015 4.655 4.640 -0.001 0.000 0.247 217 D C -1.493 174.792 176.300 -0.025 0.000 1.147 217 D CA -1.512 52.471 54.000 -0.029 0.000 0.879 217 D CB 1.510 42.284 40.800 -0.044 0.000 1.179 217 D HN -0.163 nan 8.370 nan 0.000 0.456 218 P HA -0.068 nan 4.420 nan 0.000 0.218 218 P C 1.121 178.410 177.300 -0.018 0.000 1.152 218 P CA 0.817 63.907 63.100 -0.018 0.000 0.826 218 P CB 0.147 31.838 31.700 -0.015 0.000 0.790 219 T N 0.615 115.154 114.554 -0.026 0.000 2.652 219 T HA -0.129 4.220 4.350 -0.001 0.000 0.267 219 T C 1.818 176.504 174.700 -0.023 0.000 1.039 219 T CA 1.281 63.365 62.100 -0.027 0.000 1.153 219 T CB -1.044 67.797 68.868 -0.045 0.000 0.863 219 T HN 0.057 nan 8.240 nan 0.000 0.428 220 L N 0.302 121.504 121.223 -0.036 0.000 2.093 220 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 220 L C 2.685 179.552 176.870 -0.005 0.000 1.085 220 L CA 1.329 56.153 54.840 -0.027 0.000 0.755 220 L CB -0.444 41.588 42.059 -0.044 0.000 0.904 220 L HN 0.223 nan 8.230 nan 0.000 0.435 221 K N -0.646 119.749 120.400 -0.009 0.000 2.057 221 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 221 K C 2.423 179.023 176.600 -0.000 0.000 1.049 221 K CA 1.593 57.877 56.287 -0.005 0.000 0.931 221 K CB -0.224 32.271 32.500 -0.008 0.000 0.714 221 K HN 0.137 nan 8.250 nan 0.000 0.440 222 S N 1.034 116.734 115.700 0.000 0.000 2.368 222 S HA -0.080 4.389 4.470 -0.001 0.000 0.224 222 S C 1.946 176.555 174.600 0.015 0.000 1.029 222 S CA 0.844 59.044 58.200 0.001 0.000 0.988 222 S CB -0.165 63.035 63.200 -0.001 0.000 0.838 222 S HN 0.190 nan 8.310 nan 0.000 0.462 223 I N 1.678 122.272 120.570 0.039 0.000 2.252 223 I HA -0.109 4.061 4.170 -0.001 0.000 0.245 223 I C 2.841 179.035 176.117 0.129 0.000 1.102 223 I CA 0.992 62.354 61.300 0.103 0.000 1.385 223 I CB -0.551 37.522 38.000 0.122 0.000 1.064 223 I HN 0.383 nan 8.210 nan 0.000 0.414 224 A N 0.432 123.289 122.820 0.062 0.000 1.865 224 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 224 A C 2.379 179.964 177.584 0.002 0.000 1.191 224 A CA 1.915 53.966 52.037 0.022 0.000 0.623 224 A CB -0.627 18.373 19.000 0.000 0.000 0.826 224 A HN 0.420 nan 8.150 nan 0.000 0.444 225 E N 0.278 120.475 120.200 -0.006 0.000 2.077 225 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 225 E C 2.047 178.622 176.600 -0.042 0.000 0.989 225 E CA 1.637 58.023 56.400 -0.023 0.000 0.800 225 E CB -0.281 29.407 29.700 -0.020 0.000 0.746 225 E HN 0.649 nan 8.360 nan 0.000 0.452 226 K N -0.425 119.941 120.400 -0.055 0.000 2.097 226 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 226 K C 1.768 178.233 176.600 -0.225 0.000 1.049 226 K CA 1.232 57.437 56.287 -0.137 0.000 0.933 226 K CB -0.142 32.258 32.500 -0.167 0.000 0.717 226 K HN 0.265 nan 8.250 nan 0.000 0.442 227 H N -0.700 118.321 119.070 -0.081 0.000 2.539 227 H HA 0.174 4.729 4.556 -0.001 0.000 0.269 227 H C 0.352 175.559 175.328 -0.201 0.000 0.980 227 H CA 0.709 56.663 56.048 -0.156 0.000 1.152 227 H CB 0.585 30.176 29.762 -0.286 0.000 1.407 227 H HN 0.324 nan 8.280 nan 0.000 0.564 228 A N 1.588 124.374 122.820 -0.057 0.000 2.610 228 A HA -0.216 4.104 4.320 -0.001 0.000 0.299 228 A C 0.071 177.585 177.584 -0.117 0.000 1.487 228 A CA 0.882 52.877 52.037 -0.070 0.000 0.743 228 A CB -1.407 17.561 19.000 -0.053 0.000 1.070 228 A HN 0.236 nan 8.150 nan 0.000 0.439 229 K N -0.083 120.227 120.400 -0.149 0.000 2.395 229 K HA 0.687 5.007 4.320 -0.001 0.000 0.245 229 K C 0.535 177.077 176.600 -0.095 0.000 1.017 229 K CA 0.047 56.219 56.287 -0.192 0.000 0.852 229 K CB 1.961 34.196 32.500 -0.442 0.000 1.311 229 K HN 0.823 nan 8.250 nan 0.000 0.452 230 S N -0.793 114.871 115.700 -0.059 0.000 2.614 230 S HA 0.122 4.592 4.470 -0.001 0.000 0.265 230 S C 1.462 176.060 174.600 -0.004 0.000 1.303 230 S CA -0.701 57.489 58.200 -0.018 0.000 1.000 230 S CB 0.888 64.091 63.200 0.006 0.000 0.935 230 S HN 0.269 nan 8.310 nan 0.000 0.551 231 V N 2.035 121.953 119.914 0.007 0.000 2.332 231 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 231 V C 2.994 179.111 176.094 0.037 0.000 1.055 231 V CA 2.444 64.754 62.300 0.016 0.000 1.038 231 V CB -1.834 29.993 31.823 0.006 0.000 0.651 231 V HN 1.031 nan 8.190 nan 0.000 0.450 232 A N -0.869 121.977 122.820 0.044 0.000 1.908 232 A HA -0.333 3.987 4.320 -0.001 0.000 0.218 232 A C 2.176 179.815 177.584 0.092 0.000 1.181 232 A CA 2.227 54.305 52.037 0.068 0.000 0.627 232 A CB -0.527 18.514 19.000 0.068 0.000 0.818 232 A HN 0.644 nan 8.150 nan 0.000 0.445 233 Q N -0.861 118.987 119.800 0.080 0.000 2.124 233 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 233 Q C 2.005 178.129 176.000 0.206 0.000 0.977 233 Q CA 1.210 57.082 55.803 0.114 0.000 0.850 233 Q CB -0.251 28.526 28.738 0.065 0.000 0.901 233 Q HN 0.607 nan 8.270 nan 0.000 0.429 234 I N 0.634 121.303 120.570 0.165 0.000 2.226 234 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 234 I C 2.216 178.438 176.117 0.175 0.000 1.100 234 I CA 1.454 62.876 61.300 0.204 0.000 1.374 234 I CB -0.929 37.137 38.000 0.111 0.000 1.057 234 I HN 0.252 nan 8.210 nan 0.000 0.413 235 I N 0.273 120.925 120.570 0.137 0.000 2.179 235 I HA -0.293 3.876 4.170 -0.001 0.000 0.242 235 I C 2.552 178.871 176.117 0.337 0.000 1.088 235 I CA 1.193 62.594 61.300 0.167 0.000 1.357 235 I CB -0.303 37.774 38.000 0.129 0.000 1.051 235 I HN 0.132 nan 8.210 nan 0.000 0.409 236 L N 0.113 121.500 121.223 0.274 0.000 2.083 236 L HA -0.216 4.124 4.340 -0.001 0.000 0.209 236 L C 2.740 179.694 176.870 0.141 0.000 1.083 236 L CA 1.068 56.056 54.840 0.247 0.000 0.752 236 L CB -0.532 41.582 42.059 0.092 0.000 0.899 236 L HN 0.199 nan 8.230 nan 0.000 0.433 237 R N -0.087 120.452 120.500 0.065 0.000 2.081 237 R HA -0.246 4.093 4.340 -0.001 0.000 0.235 237 R C 2.054 178.350 176.300 -0.007 0.000 1.131 237 R CA 1.716 57.751 56.100 -0.109 0.000 0.960 237 R CB -0.984 29.161 30.300 -0.258 0.000 0.856 237 R HN 0.449 nan 8.270 nan 0.000 0.436 238 W N 0.811 122.043 121.300 -0.114 0.000 2.338 238 W HA -0.245 4.414 4.660 -0.001 0.000 0.304 238 W C 1.884 178.320 176.519 -0.139 0.000 1.212 238 W CA 2.176 59.386 57.345 -0.225 0.000 1.264 238 W CB -0.503 28.751 29.460 -0.344 0.000 1.142 238 W HN 0.230 nan 8.180 nan 0.000 0.512 239 H N -0.077 118.926 119.070 -0.112 0.000 2.319 239 H HA -0.198 4.358 4.556 -0.001 0.000 0.299 239 H C 2.225 177.391 175.328 -0.270 0.000 1.092 239 H CA 2.178 58.030 56.048 -0.327 0.000 1.302 239 H CB -0.541 29.203 29.762 -0.031 0.000 1.373 239 H HN 0.139 nan 8.280 nan 0.000 0.497 240 I N 1.245 121.811 120.570 -0.008 0.000 2.179 240 I HA -0.214 3.955 4.170 -0.001 0.000 0.242 240 I C 2.114 178.194 176.117 -0.061 0.000 1.088 240 I CA 1.216 62.508 61.300 -0.013 0.000 1.357 240 I CB -0.988 37.010 38.000 -0.003 0.000 1.051 240 I HN 0.298 nan 8.210 nan 0.000 0.409 241 E N -0.060 120.089 120.200 -0.085 0.000 2.268 241 E HA -0.137 4.212 4.350 -0.001 0.000 0.195 241 E C 1.802 178.338 176.600 -0.106 0.000 0.995 241 E CA 1.213 57.577 56.400 -0.059 0.000 0.836 241 E CB -0.056 29.684 29.700 0.067 0.000 0.763 241 E HN 0.421 nan 8.360 nan 0.000 0.491 242 T N -0.808 113.621 114.554 -0.208 0.000 3.088 242 T HA 0.064 4.413 4.350 -0.001 0.000 0.259 242 T C 1.313 175.910 174.700 -0.171 0.000 1.122 242 T CA 0.749 62.684 62.100 -0.275 0.000 1.095 242 T CB 0.285 68.768 68.868 -0.642 0.000 0.930 242 T HN 0.445 nan 8.240 nan 0.000 0.508 243 G N 2.029 110.756 108.800 -0.122 0.000 2.176 243 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.253 243 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.253 243 G C -0.052 174.820 174.900 -0.046 0.000 0.979 243 G CA -0.272 44.786 45.100 -0.071 0.000 0.641 243 G HN 0.566 nan 8.290 nan 0.000 0.530 244 N N 0.080 118.750 118.700 -0.050 0.000 2.492 244 N HA 0.416 5.155 4.740 -0.001 0.000 0.262 244 N C 0.439 175.954 175.510 0.007 0.000 1.202 244 N CA -0.207 52.843 53.050 0.000 0.000 0.926 244 N CB 0.761 39.285 38.487 0.062 0.000 1.078 244 N HN 0.315 nan 8.380 nan 0.000 0.454 245 I N 2.259 122.837 120.570 0.012 0.000 2.441 245 I HA 0.109 4.279 4.170 -0.001 0.000 0.287 245 I C 0.189 176.305 176.117 -0.001 0.000 1.049 245 I CA -0.565 60.750 61.300 0.025 0.000 1.381 245 I CB 0.625 38.652 38.000 0.044 0.000 1.409 245 I HN 0.219 nan 8.210 nan 0.000 0.523 246 V N 5.283 125.189 119.914 -0.014 0.000 2.735 246 V HA 0.637 4.757 4.120 -0.001 0.000 0.310 246 V C -0.272 175.793 176.094 -0.049 0.000 1.061 246 V CA -0.752 61.498 62.300 -0.084 0.000 0.913 246 V CB 1.758 33.489 31.823 -0.154 0.000 1.005 246 V HN 0.670 nan 8.190 nan 0.000 0.428 247 I N 0.925 121.458 120.570 -0.062 0.000 2.905 247 I HA 0.540 4.709 4.170 -0.001 0.000 0.297 247 I C -2.528 173.545 176.117 -0.073 0.000 1.358 247 I CA -1.926 59.329 61.300 -0.076 0.000 0.975 247 I CB 1.209 39.147 38.000 -0.102 0.000 1.857 247 I HN 0.416 nan 8.210 nan 0.000 0.612 248 P HA 0.036 nan 4.420 nan 0.000 0.266 248 P C -0.387 176.856 177.300 -0.096 0.000 1.195 248 P CA 0.083 63.183 63.100 -0.000 0.000 0.768 248 P CB 0.863 32.625 31.700 0.103 0.000 0.838 249 K N 0.281 120.614 120.400 -0.113 0.000 2.726 249 K HA 0.268 4.588 4.320 -0.001 0.000 0.209 249 K C -0.220 176.366 176.600 -0.024 0.000 1.082 249 K CA -0.568 55.592 56.287 -0.211 0.000 1.081 249 K CB -0.004 32.371 32.500 -0.208 0.000 0.830 249 K HN 0.068 nan 8.250 nan 0.000 0.470 250 S N 0.719 116.471 115.700 0.087 0.000 2.549 250 S HA 0.105 4.575 4.470 -0.001 0.000 0.286 250 S C 1.515 176.246 174.600 0.218 0.000 1.314 250 S CA 0.263 58.556 58.200 0.155 0.000 1.062 250 S CB 0.964 64.265 63.200 0.168 0.000 0.865 250 S HN 0.459 nan 8.310 nan 0.000 0.498 251 I N 1.488 122.151 120.570 0.155 0.000 3.526 251 I HA 0.179 4.349 4.170 -0.001 0.000 0.294 251 I C 1.425 177.593 176.117 0.085 0.000 1.229 251 I CA 0.643 62.024 61.300 0.135 0.000 1.408 251 I CB -1.421 36.636 38.000 0.096 0.000 1.127 251 I HN 0.779 nan 8.210 nan 0.000 0.439 252 T N -1.449 113.150 114.554 0.076 0.000 2.832 252 T HA 0.334 4.683 4.350 -0.001 0.000 0.296 252 T C -1.280 173.448 174.700 0.046 0.000 0.968 252 T CA -1.123 61.007 62.100 0.051 0.000 1.107 252 T CB 1.009 69.905 68.868 0.047 0.000 0.916 252 T HN 0.238 nan 8.240 nan 0.000 0.517 253 P HA -0.185 nan 4.420 nan 0.000 0.218 253 P C 1.673 178.995 177.300 0.036 0.000 1.154 253 P CA 1.793 64.900 63.100 0.012 0.000 0.872 253 P CB -0.227 31.474 31.700 0.001 0.000 0.790 254 A N -0.537 122.308 122.820 0.042 0.000 1.933 254 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 254 A C 2.297 179.927 177.584 0.077 0.000 1.175 254 A CA 1.501 53.569 52.037 0.052 0.000 0.628 254 A CB -0.920 18.105 19.000 0.042 0.000 0.814 254 A HN 0.102 nan 8.150 nan 0.000 0.444 255 R N -0.779 119.772 120.500 0.085 0.000 2.093 255 R HA 0.124 4.464 4.340 -0.001 0.000 0.224 255 R C 1.981 178.379 176.300 0.164 0.000 1.101 255 R CA 1.045 57.212 56.100 0.111 0.000 0.979 255 R CB -0.381 29.980 30.300 0.100 0.000 0.877 255 R HN 0.548 nan 8.270 nan 0.000 0.441 256 I N 1.324 121.987 120.570 0.153 0.000 2.118 256 I HA -0.354 3.815 4.170 -0.001 0.000 0.241 256 I C 2.176 178.483 176.117 0.316 0.000 1.070 256 I CA 1.640 63.060 61.300 0.201 0.000 1.327 256 I CB -0.255 37.751 38.000 0.010 0.000 1.034 256 I HN 0.142 nan 8.210 nan 0.000 0.405 257 K N 0.329 120.847 120.400 0.196 0.000 2.057 257 K HA -0.233 4.086 4.320 -0.001 0.000 0.206 257 K C 2.062 178.792 176.600 0.217 0.000 1.050 257 K CA 1.544 57.945 56.287 0.189 0.000 0.935 257 K CB -0.234 32.326 32.500 0.100 0.000 0.715 257 K HN 0.391 nan 8.250 nan 0.000 0.439 258 E N 1.671 121.974 120.200 0.171 0.000 2.085 258 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 258 E C 1.358 178.056 176.600 0.164 0.000 0.994 258 E CA 1.477 57.962 56.400 0.141 0.000 0.801 258 E CB -0.093 29.669 29.700 0.104 0.000 0.743 258 E HN 0.347 nan 8.360 nan 0.000 0.453 259 N N -0.838 117.995 118.700 0.221 0.000 2.364 259 N HA -0.127 4.612 4.740 -0.001 0.000 0.183 259 N C 1.444 177.062 175.510 0.180 0.000 1.022 259 N CA 0.619 53.802 53.050 0.222 0.000 0.883 259 N CB -0.132 38.543 38.487 0.314 0.000 0.965 259 N HN 0.179 nan 8.380 nan 0.000 0.438 260 F N 1.478 121.445 119.950 0.029 0.000 2.335 260 F HA 0.023 4.550 4.527 -0.001 0.000 0.296 260 F C 0.884 176.657 175.800 -0.044 0.000 1.091 260 F CA 0.510 58.434 58.000 -0.126 0.000 1.399 260 F CB 0.209 39.088 39.000 -0.202 0.000 1.067 260 F HN -0.157 nan 8.300 nan 0.000 0.520 261 D N 1.320 121.782 120.400 0.103 0.000 2.688 261 D HA 0.075 4.715 4.640 -0.001 0.000 0.228 261 D C 0.571 176.851 176.300 -0.033 0.000 1.116 261 D CA 0.248 54.286 54.000 0.063 0.000 1.023 261 D CB -0.769 40.109 40.800 0.130 0.000 1.100 261 D HN 0.523 nan 8.370 nan 0.000 0.487 262 I N -2.516 117.854 120.570 -0.334 0.000 3.994 262 I HA 0.321 4.491 4.170 -0.001 0.000 0.323 262 I C -0.394 175.214 176.117 -0.848 0.000 1.501 262 I CA -0.450 60.569 61.300 -0.469 0.000 1.112 262 I CB 0.008 37.629 38.000 -0.631 0.000 1.254 262 I HN -0.155 nan 8.210 nan 0.000 0.495 263 F N 1.875 121.769 119.950 -0.094 0.000 2.735 263 F HA 0.267 4.794 4.527 -0.001 0.000 0.308 263 F C 0.929 176.697 175.800 -0.053 0.000 1.112 263 F CA -0.670 57.246 58.000 -0.141 0.000 1.235 263 F CB 0.226 39.111 39.000 -0.192 0.000 1.027 263 F HN 0.184 nan 8.300 nan 0.000 0.528 264 D N -0.231 120.263 120.400 0.156 0.000 2.479 264 D HA 0.128 4.768 4.640 -0.001 0.000 0.218 264 D C 0.082 176.548 176.300 0.277 0.000 1.177 264 D CA 0.026 54.140 54.000 0.189 0.000 0.830 264 D CB -0.350 40.558 40.800 0.180 0.000 1.014 264 D HN 0.192 nan 8.370 nan 0.000 0.503 265 F N -0.408 119.534 119.950 -0.015 0.000 2.745 265 F HA 0.755 5.282 4.527 -0.001 0.000 0.316 265 F C -1.269 174.497 175.800 -0.057 0.000 1.155 265 F CA -0.954 57.031 58.000 -0.025 0.000 0.937 265 F CB 1.322 40.289 39.000 -0.054 0.000 1.361 265 F HN -0.128 nan 8.300 nan 0.000 0.472 266 T N -0.031 114.431 114.554 -0.154 0.000 2.903 266 T HA 0.711 5.061 4.350 -0.001 0.000 0.299 266 T C -1.172 173.488 174.700 -0.067 0.000 1.093 266 T CA -0.906 61.046 62.100 -0.245 0.000 1.002 266 T CB 1.525 70.351 68.868 -0.071 0.000 1.127 266 T HN 0.889 nan 8.240 nan 0.000 0.488 267 L N 3.290 124.483 121.223 -0.050 0.000 2.350 267 L HA 0.435 4.775 4.340 -0.001 0.000 0.275 267 L C 0.886 177.855 176.870 0.166 0.000 1.099 267 L CA -1.163 53.761 54.840 0.140 0.000 0.808 267 L CB 0.539 42.709 42.059 0.185 0.000 1.149 267 L HN 0.846 nan 8.230 nan 0.000 0.442 268 N N 1.565 120.391 118.700 0.211 0.000 2.317 268 N HA 0.048 4.788 4.740 -0.001 0.000 0.245 268 N C 1.007 176.597 175.510 0.134 0.000 1.294 268 N CA 0.032 53.166 53.050 0.141 0.000 0.924 268 N CB 0.363 38.925 38.487 0.125 0.000 1.186 268 N HN 0.628 nan 8.380 nan 0.000 0.495 269 G N -1.152 107.698 108.800 0.084 0.000 2.408 269 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.217 269 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.217 269 G C 1.148 176.118 174.900 0.117 0.000 1.150 269 G CA 1.129 46.275 45.100 0.076 0.000 0.776 269 G HN 0.645 nan 8.290 nan 0.000 0.542 270 T N 0.962 115.574 114.554 0.097 0.000 2.788 270 T HA -0.075 4.275 4.350 -0.001 0.000 0.268 270 T C 1.935 176.701 174.700 0.110 0.000 1.044 270 T CA 1.511 63.663 62.100 0.088 0.000 1.139 270 T CB -0.196 68.711 68.868 0.064 0.000 0.867 270 T HN 0.189 nan 8.240 nan 0.000 0.454 271 D N -0.306 120.177 120.400 0.139 0.000 2.162 271 D HA -0.009 4.630 4.640 -0.001 0.000 0.203 271 D C 1.786 178.185 176.300 0.165 0.000 0.967 271 D CA 0.843 54.927 54.000 0.139 0.000 0.840 271 D CB -0.386 40.521 40.800 0.178 0.000 0.972 271 D HN 0.531 nan 8.370 nan 0.000 0.482 272 H N 0.926 120.076 119.070 0.134 0.000 2.321 272 H HA -0.097 4.459 4.556 -0.001 0.000 0.300 272 H C 1.160 176.612 175.328 0.206 0.000 1.087 272 H CA 1.871 58.047 56.048 0.212 0.000 1.319 272 H CB 0.306 30.163 29.762 0.158 0.000 1.379 272 H HN -0.106 nan 8.280 nan 0.000 0.501 273 D N 0.236 120.834 120.400 0.330 0.000 2.219 273 D HA -0.084 4.556 4.640 -0.001 0.000 0.205 273 D C 2.171 178.530 176.300 0.098 0.000 0.970 273 D CA 1.036 55.174 54.000 0.230 0.000 0.851 273 D CB -0.517 40.377 40.800 0.156 0.000 0.943 273 D HN 0.567 nan 8.370 nan 0.000 0.488 274 A N 0.578 123.432 122.820 0.057 0.000 1.933 274 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 274 A C 2.281 179.807 177.584 -0.096 0.000 1.175 274 A CA 0.910 52.942 52.037 -0.009 0.000 0.628 274 A CB -0.565 18.435 19.000 0.000 0.000 0.814 274 A HN 0.220 nan 8.150 nan 0.000 0.444 275 I N -1.165 119.297 120.570 -0.181 0.000 2.333 275 I HA -0.139 4.031 4.170 -0.001 0.000 0.246 275 I C 2.463 178.270 176.117 -0.518 0.000 1.106 275 I CA 1.410 62.427 61.300 -0.471 0.000 1.411 275 I CB -0.655 36.873 38.000 -0.786 0.000 1.082 275 I HN 0.183 nan 8.210 nan 0.000 0.420 276 T N 0.666 115.108 114.554 -0.187 0.000 2.759 276 T HA -0.207 4.142 4.350 -0.001 0.000 0.269 276 T C 1.740 176.429 174.700 -0.019 0.000 1.042 276 T CA 1.385 63.534 62.100 0.082 0.000 1.140 276 T CB -0.205 68.845 68.868 0.302 0.000 0.864 276 T HN 0.210 nan 8.240 nan 0.000 0.455 277 K N 0.581 120.961 120.400 -0.033 0.000 2.589 277 K HA 0.211 4.531 4.320 -0.001 0.000 0.192 277 K C 1.475 178.033 176.600 -0.069 0.000 1.029 277 K CA 0.126 56.393 56.287 -0.032 0.000 1.031 277 K CB -0.135 32.359 32.500 -0.011 0.000 0.821 277 K HN 0.336 nan 8.250 nan 0.000 0.502 278 L N -0.095 121.050 121.223 -0.131 0.000 2.492 278 L HA 0.005 4.345 4.340 -0.001 0.000 0.223 278 L C 0.631 177.446 176.870 -0.092 0.000 1.132 278 L CA 0.274 55.037 54.840 -0.128 0.000 0.850 278 L CB -0.001 41.940 42.059 -0.196 0.000 0.966 278 L HN 0.178 nan 8.230 nan 0.000 0.454 279 D N 0.000 120.349 120.400 -0.085 0.000 6.856 279 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 279 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 279 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 279 D HN 0.000 nan 8.370 nan 0.000 0.683