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 2qf0_1_I DATA FIRST_RESID 39 DATA SEQUENCE STDETPASYN LAVRRAAPAV VNVYNRGXXX XXXXXXXIRT LGSGVIXDQR DATA SEQUENCE GYIITNKHVI NDADQIIVAL QDGRVFEALL VGSDSLTDLA VLKINATGGL DATA SEQUENCE PTIPINARRV PHIGDVVLAI GNPYNLGQTI TQGIISATGX XXXXXXXXXX DATA SEQUENCE FLQTDASINH GNSGGALVNS LGELXGINTL SFDXXXXGET PEGIGFAIPF DATA SEQUENCE QLATKIXDKL IRDG 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 39 S HA 0.000 nan 4.470 nan 0.000 0.327 39 S C 0.000 174.598 174.600 -0.004 0.000 1.055 39 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 39 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 40 T N 0.077 114.629 114.554 -0.004 0.000 3.081 40 T HA 0.185 4.535 4.350 0.000 0.000 0.250 40 T C 0.570 175.267 174.700 -0.005 0.000 1.100 40 T CA 0.832 62.930 62.100 -0.004 0.000 1.038 40 T CB -0.102 68.765 68.868 -0.003 0.000 0.962 40 T HN 0.140 nan 8.240 nan 0.000 0.516 41 D N 1.216 121.613 120.400 -0.005 0.000 2.346 41 D HA 0.128 4.768 4.640 0.000 0.000 0.206 41 D C 0.608 176.903 176.300 -0.008 0.000 1.001 41 D CA 0.166 54.162 54.000 -0.006 0.000 0.871 41 D CB 0.278 41.075 40.800 -0.006 0.000 0.943 41 D HN 0.648 nan 8.370 nan 0.000 0.518 42 E N 0.619 120.814 120.200 -0.009 0.000 2.425 42 E HA 0.083 4.433 4.350 0.000 0.000 0.258 42 E C 0.305 176.897 176.600 -0.014 0.000 1.151 42 E CA 0.436 56.829 56.400 -0.011 0.000 0.958 42 E CB 0.713 30.406 29.700 -0.011 0.000 0.968 42 E HN -0.146 nan 8.360 nan 0.000 0.451 43 T N 1.741 116.283 114.554 -0.019 0.000 2.807 43 T HA 0.397 4.747 4.350 0.000 0.000 0.279 43 T C -2.447 172.235 174.700 -0.031 0.000 0.993 43 T CA -1.945 60.141 62.100 -0.024 0.000 0.970 43 T CB 0.810 69.662 68.868 -0.027 0.000 0.950 43 T HN 0.131 nan 8.240 nan 0.000 0.441 44 P HA 0.467 nan 4.420 nan 0.000 0.276 44 P C -0.797 176.466 177.300 -0.061 0.000 1.230 44 P CA -0.517 62.561 63.100 -0.036 0.000 0.776 44 P CB 0.484 32.169 31.700 -0.025 0.000 0.888 45 A N 2.154 124.930 122.820 -0.072 0.000 2.540 45 A HA 0.438 4.758 4.320 0.000 0.000 0.239 45 A C 0.463 177.948 177.584 -0.164 0.000 1.061 45 A CA 0.548 52.507 52.037 -0.130 0.000 0.758 45 A CB -0.269 18.664 19.000 -0.111 0.000 0.991 45 A HN 0.507 nan 8.150 nan 0.000 0.502 46 S N 0.736 116.265 115.700 -0.285 0.000 2.552 46 S HA 0.567 5.037 4.470 0.000 0.000 0.272 46 S C -1.098 173.260 174.600 -0.402 0.000 1.150 46 S CA -0.476 57.576 58.200 -0.246 0.000 0.849 46 S CB 0.622 63.765 63.200 -0.096 0.000 1.113 46 S HN 0.563 nan 8.310 nan 0.000 0.458 47 Y N 2.564 122.864 120.300 0.000 0.000 2.720 47 Y HA 0.373 4.923 4.550 -0.000 0.000 0.268 47 Y C 1.918 177.817 175.900 -0.002 0.000 1.142 47 Y CA -0.498 57.602 58.100 -0.001 0.000 1.193 47 Y CB 0.214 38.674 38.460 -0.001 0.000 1.176 47 Y HN 0.712 nan 8.280 nan 0.000 0.542 48 N N 1.088 119.839 118.700 0.084 0.000 2.205 48 N HA -0.182 4.558 4.740 0.000 0.000 0.186 48 N C 1.891 177.429 175.510 0.047 0.000 1.015 48 N CA 1.140 54.224 53.050 0.057 0.000 0.862 48 N CB 0.059 38.561 38.487 0.026 0.000 0.986 48 N HN 0.495 nan 8.380 nan 0.000 0.429 49 L N 1.412 122.658 121.223 0.039 0.000 2.079 49 L HA -0.055 4.285 4.340 0.000 0.000 0.210 49 L C 2.278 179.171 176.870 0.039 0.000 1.081 49 L CA 2.014 56.871 54.840 0.029 0.000 0.752 49 L CB -0.893 41.178 42.059 0.019 0.000 0.896 49 L HN 0.196 nan 8.230 nan 0.000 0.433 50 A N -1.707 121.153 122.820 0.066 0.000 2.066 50 A HA -0.010 4.310 4.320 0.000 0.000 0.218 50 A C 2.184 179.788 177.584 0.033 0.000 1.157 50 A CA 1.358 53.426 52.037 0.051 0.000 0.670 50 A CB -0.679 18.365 19.000 0.073 0.000 0.804 50 A HN 0.313 nan 8.150 nan 0.000 0.453 51 V N -0.016 119.924 119.914 0.043 0.000 2.346 51 V HA -0.180 3.940 4.120 0.000 0.000 0.244 51 V C 2.563 178.670 176.094 0.021 0.000 1.037 51 V CA 1.884 64.202 62.300 0.031 0.000 1.029 51 V CB -0.667 31.180 31.823 0.040 0.000 0.663 51 V HN 0.534 nan 8.190 nan 0.000 0.454 52 R N -0.036 120.477 120.500 0.021 0.000 2.092 52 R HA -0.086 4.254 4.340 0.000 0.000 0.231 52 R C 2.456 178.762 176.300 0.009 0.000 1.119 52 R CA 1.218 57.327 56.100 0.015 0.000 0.970 52 R CB -0.333 29.975 30.300 0.014 0.000 0.864 52 R HN 0.465 nan 8.270 nan 0.000 0.440 53 R N 0.066 120.571 120.500 0.007 0.000 2.090 53 R HA -0.002 4.338 4.340 0.000 0.000 0.228 53 R C 1.994 178.291 176.300 -0.006 0.000 1.110 53 R CA 1.432 57.532 56.100 -0.000 0.000 0.973 53 R CB -0.013 30.285 30.300 -0.003 0.000 0.869 53 R HN 0.194 nan 8.270 nan 0.000 0.440 54 A N 0.192 123.009 122.820 -0.005 0.000 2.070 54 A HA 0.321 4.641 4.320 0.000 0.000 0.202 54 A C 2.124 179.705 177.584 -0.005 0.000 1.277 54 A CA 0.501 52.531 52.037 -0.011 0.000 0.872 54 A CB -0.078 18.910 19.000 -0.020 0.000 0.933 54 A HN 0.248 nan 8.150 nan 0.000 0.475 55 A N 1.303 124.124 122.820 0.002 0.000 1.884 55 A HA -0.121 4.199 4.320 0.000 0.000 0.219 55 A C 0.062 177.651 177.584 0.007 0.000 1.197 55 A CA 2.276 54.316 52.037 0.005 0.000 0.637 55 A CB -1.889 17.118 19.000 0.012 0.000 0.827 55 A HN 0.407 nan 8.150 nan 0.000 0.450 56 P HA -0.132 nan 4.420 nan 0.000 0.220 56 P C 1.247 178.551 177.300 0.007 0.000 1.144 56 P CA 1.805 64.913 63.100 0.013 0.000 0.800 56 P CB -0.043 31.664 31.700 0.013 0.000 0.772 57 A N -1.636 121.183 122.820 -0.001 0.000 2.195 57 A HA 0.127 4.447 4.320 0.000 0.000 0.210 57 A C 0.854 178.432 177.584 -0.010 0.000 1.165 57 A CA 0.257 52.288 52.037 -0.009 0.000 0.806 57 A CB -0.307 18.685 19.000 -0.013 0.000 0.847 57 A HN -0.005 nan 8.150 nan 0.000 0.482 58 V N 1.262 121.172 119.914 -0.007 0.000 2.546 58 V HA 0.454 4.574 4.120 0.000 0.000 0.284 58 V C 0.215 176.304 176.094 -0.008 0.000 1.050 58 V CA -0.245 62.047 62.300 -0.012 0.000 0.981 58 V CB 1.056 32.870 31.823 -0.015 0.000 0.990 58 V HN 0.408 nan 8.190 nan 0.000 0.474 59 V N 1.499 121.403 119.914 -0.017 0.000 3.102 59 V HA 0.687 4.807 4.120 0.000 0.000 0.312 59 V C -0.520 175.548 176.094 -0.044 0.000 1.135 59 V CA -1.181 61.115 62.300 -0.007 0.000 1.022 59 V CB 2.366 34.194 31.823 0.009 0.000 1.056 59 V HN 0.724 nan 8.190 nan 0.000 0.436 60 N N 1.197 119.878 118.700 -0.032 0.000 2.458 60 N HA 0.491 5.231 4.740 0.000 0.000 0.270 60 N C -0.790 174.573 175.510 -0.245 0.000 1.102 60 N CA -0.137 52.806 53.050 -0.179 0.000 0.967 60 N CB 1.748 40.181 38.487 -0.090 0.000 1.078 60 N HN 0.632 nan 8.380 nan 0.000 0.471 61 V N 3.851 123.531 119.914 -0.391 0.000 2.357 61 V HA 0.308 4.428 4.120 0.000 0.000 0.284 61 V C -0.947 174.914 176.094 -0.387 0.000 1.018 61 V CA -0.642 61.504 62.300 -0.256 0.000 0.841 61 V CB 0.007 31.734 31.823 -0.160 0.000 0.991 61 V HN 0.464 nan 8.190 nan 0.000 0.437 62 Y N 3.066 123.369 120.300 0.005 0.000 2.335 62 Y HA 0.425 4.975 4.550 0.000 0.000 0.338 62 Y C 0.648 176.552 175.900 0.007 0.000 0.977 62 Y CA -0.894 57.212 58.100 0.011 0.000 1.114 62 Y CB 1.251 39.723 38.460 0.019 0.000 1.182 62 Y HN 0.556 nan 8.280 nan 0.000 0.463 63 N N 4.186 122.966 118.700 0.135 0.000 2.767 63 N HA 0.115 4.855 4.740 0.000 0.000 0.238 63 N C -0.830 174.735 175.510 0.091 0.000 1.083 63 N CA -0.322 52.777 53.050 0.082 0.000 0.964 63 N CB 0.162 38.676 38.487 0.045 0.000 1.252 63 N HN 0.686 nan 8.380 nan 0.000 0.512 64 R N 1.586 122.139 120.500 0.087 0.000 2.248 64 R HA 0.292 4.632 4.340 0.000 0.000 0.337 64 R C 0.605 176.929 176.300 0.041 0.000 1.085 64 R CA -0.375 55.762 56.100 0.061 0.000 0.934 64 R CB 0.717 31.043 30.300 0.042 0.000 1.034 64 R HN 0.416 nan 8.270 nan 0.000 0.465 77 R N 2.727 123.276 120.500 0.081 0.000 1.864 77 R HA 0.390 4.730 4.340 0.000 0.000 0.174 77 R C 0.122 176.482 176.300 0.100 0.000 1.773 77 R CA 0.312 56.458 56.100 0.077 0.000 1.381 77 R CB -0.271 30.067 30.300 0.062 0.000 1.066 77 R HN 0.509 nan 8.270 nan 0.000 0.482 78 T N 1.919 116.530 114.554 0.096 0.000 2.899 78 T HA 0.440 4.790 4.350 0.000 0.000 0.284 78 T C -0.714 174.038 174.700 0.087 0.000 1.004 78 T CA -0.401 61.763 62.100 0.107 0.000 1.043 78 T CB 1.261 70.168 68.868 0.066 0.000 1.013 78 T HN -0.014 nan 8.240 nan 0.000 0.518 79 L N 0.447 121.716 121.223 0.076 0.000 2.371 79 L HA 0.898 5.238 4.340 0.000 0.000 0.262 79 L C -0.165 176.614 176.870 -0.152 0.000 1.006 79 L CA 0.026 54.845 54.840 -0.035 0.000 0.818 79 L CB 1.749 43.836 42.059 0.048 0.000 1.354 79 L HN 0.875 nan 8.230 nan 0.000 0.415 80 G N 0.915 109.569 108.800 -0.242 0.000 2.489 80 G HA2 0.564 4.524 3.960 0.000 0.000 0.305 80 G HA3 0.564 4.524 3.960 0.000 0.000 0.305 80 G C -1.806 172.953 174.900 -0.234 0.000 1.311 80 G CA -0.288 44.672 45.100 -0.235 0.000 0.813 80 G HN 0.702 nan 8.290 nan 0.000 0.480 81 S N -2.004 113.591 115.700 -0.176 0.000 2.715 81 S HA 0.939 5.409 4.470 0.000 0.000 0.307 81 S C -0.018 174.519 174.600 -0.106 0.000 1.119 81 S CA -0.006 58.112 58.200 -0.136 0.000 0.937 81 S CB 1.851 64.991 63.200 -0.100 0.000 1.150 81 S HN 1.595 nan 8.310 nan 0.000 0.521 82 G N -0.147 108.608 108.800 -0.075 0.000 2.718 82 G HA2 0.584 4.544 3.960 0.000 0.000 0.295 82 G HA3 0.584 4.544 3.960 0.000 0.000 0.295 82 G C -1.933 172.947 174.900 -0.034 0.000 1.421 82 G CA -0.446 44.622 45.100 -0.055 0.000 0.902 82 G HN 0.593 nan 8.290 nan 0.000 0.501 83 V N 2.112 122.013 119.914 -0.022 0.000 2.409 83 V HA 0.435 4.555 4.120 0.000 0.000 0.291 83 V C 0.451 176.542 176.094 -0.005 0.000 1.020 83 V CA -0.575 61.718 62.300 -0.011 0.000 0.848 83 V CB 0.939 32.762 31.823 -0.001 0.000 0.990 83 V HN 0.658 nan 8.190 nan 0.000 0.430 87 Q N -0.071 119.698 119.800 -0.051 0.000 2.515 87 Q HA -0.011 4.329 4.340 0.000 0.000 0.212 87 Q C 1.349 177.327 176.000 -0.036 0.000 0.970 87 Q CA 0.389 56.168 55.803 -0.039 0.000 0.941 87 Q CB 0.316 29.033 28.738 -0.035 0.000 0.998 87 Q HN 0.233 nan 8.270 nan 0.000 0.518 88 R N 0.204 120.662 120.500 -0.070 0.000 2.377 88 R HA -0.109 4.231 4.340 0.000 0.000 0.207 88 R C 0.846 177.211 176.300 0.108 0.000 1.075 88 R CA 0.838 56.886 56.100 -0.088 0.000 1.035 88 R CB -0.164 29.904 30.300 -0.387 0.000 0.857 88 R HN 0.427 nan 8.270 nan 0.000 0.475 89 G N -1.116 107.750 108.800 0.110 0.000 2.157 89 G HA2 -0.295 3.665 3.960 0.000 0.000 0.239 89 G HA3 -0.295 3.665 3.960 0.000 0.000 0.239 89 G C -0.174 174.862 174.900 0.226 0.000 0.982 89 G CA -0.056 45.115 45.100 0.119 0.000 0.650 89 G HN 0.406 nan 8.290 nan 0.000 0.527 90 Y N -0.086 120.180 120.300 -0.056 0.000 2.304 90 Y HA 0.647 5.197 4.550 -0.000 0.000 0.328 90 Y C 1.121 176.992 175.900 -0.048 0.000 1.123 90 Y CA -0.837 57.236 58.100 -0.045 0.000 1.218 90 Y CB 0.869 39.310 38.460 -0.031 0.000 1.207 90 Y HN 0.079 nan 8.280 nan 0.000 0.495 91 I N 4.396 124.998 120.570 0.054 0.000 2.689 91 I HA 0.382 4.552 4.170 0.000 0.000 0.299 91 I C -0.665 175.451 176.117 -0.001 0.000 1.059 91 I CA -0.802 60.505 61.300 0.012 0.000 1.055 91 I CB 2.316 40.300 38.000 -0.027 0.000 1.243 91 I HN 0.455 nan 8.210 nan 0.000 0.425 92 I N 3.340 123.911 120.570 0.001 0.000 2.525 92 I HA 0.578 4.748 4.170 0.000 0.000 0.301 92 I C 0.106 176.206 176.117 -0.029 0.000 0.992 92 I CA -0.154 61.142 61.300 -0.007 0.000 1.162 92 I CB 2.147 40.153 38.000 0.011 0.000 1.332 92 I HN 0.592 nan 8.210 nan 0.000 0.458 93 T N 3.231 117.760 114.554 -0.042 0.000 2.649 93 T HA 0.295 4.645 4.350 0.000 0.000 0.305 93 T C -1.344 173.309 174.700 -0.079 0.000 1.409 93 T CA -0.673 61.385 62.100 -0.071 0.000 1.021 93 T CB 1.169 69.979 68.868 -0.097 0.000 1.726 93 T HN 0.673 nan 8.240 nan 0.000 0.475 94 N N 0.654 119.266 118.700 -0.146 0.000 2.489 94 N HA 0.361 5.101 4.740 0.000 0.000 0.284 94 N C 0.880 176.276 175.510 -0.189 0.000 1.158 94 N CA -0.756 52.193 53.050 -0.168 0.000 0.965 94 N CB 1.499 39.777 38.487 -0.349 0.000 1.195 94 N HN 0.510 nan 8.380 nan 0.000 0.506 95 K N 0.740 121.106 120.400 -0.055 0.000 1.984 95 K HA -0.160 4.160 4.320 0.000 0.000 0.209 95 K C 1.903 178.480 176.600 -0.038 0.000 1.046 95 K CA 1.204 57.483 56.287 -0.013 0.000 0.934 95 K CB -0.205 32.332 32.500 0.063 0.000 0.717 95 K HN 0.666 nan 8.250 nan 0.000 0.438 96 H N -0.176 118.886 119.070 -0.013 0.000 2.518 96 H HA -0.080 4.476 4.556 -0.000 0.000 0.294 96 H C 1.773 177.089 175.328 -0.021 0.000 1.083 96 H CA 1.179 57.219 56.048 -0.013 0.000 1.264 96 H CB -0.677 29.077 29.762 -0.013 0.000 1.370 96 H HN 0.052 nan 8.280 nan 0.000 0.560 97 V N 1.704 121.351 119.914 -0.445 0.000 2.346 97 V HA -0.178 3.942 4.120 0.000 0.000 0.244 97 V C 2.470 178.484 176.094 -0.132 0.000 1.037 97 V CA 1.708 63.828 62.300 -0.300 0.000 1.029 97 V CB -0.359 31.250 31.823 -0.357 0.000 0.663 97 V HN 0.502 nan 8.190 nan 0.000 0.454 98 I N -1.447 119.057 120.570 -0.110 0.000 3.968 98 I HA 0.246 4.416 4.170 0.000 0.000 0.328 98 I C 0.748 176.851 176.117 -0.025 0.000 1.290 98 I CA -0.475 60.793 61.300 -0.053 0.000 1.163 98 I CB -1.023 36.944 38.000 -0.054 0.000 1.024 98 I HN 0.152 nan 8.210 nan 0.000 0.413 99 N N 2.765 121.455 118.700 -0.018 0.000 2.411 99 N HA -0.020 4.720 4.740 0.000 0.000 0.261 99 N C -0.654 174.866 175.510 0.016 0.000 1.248 99 N CA 0.638 53.692 53.050 0.008 0.000 0.885 99 N CB -0.321 38.186 38.487 0.034 0.000 1.062 99 N HN 0.282 nan 8.380 nan 0.000 0.471 100 D N 0.654 121.063 120.400 0.014 0.000 3.357 100 D HA -0.118 4.522 4.640 0.000 0.000 0.238 100 D C -1.446 174.865 176.300 0.018 0.000 1.126 100 D CA 1.229 55.239 54.000 0.017 0.000 0.984 100 D CB -1.058 39.756 40.800 0.023 0.000 0.925 100 D HN 0.664 nan 8.370 nan 0.000 0.414 101 A N 1.199 124.028 122.820 0.014 0.000 2.422 101 A HA 0.579 4.899 4.320 0.000 0.000 0.302 101 A C 0.306 177.900 177.584 0.016 0.000 1.041 101 A CA -0.806 51.242 52.037 0.018 0.000 0.708 101 A CB 1.432 20.442 19.000 0.018 0.000 1.257 101 A HN 0.105 nan 8.150 nan 0.000 0.414 102 D N 0.310 120.721 120.400 0.019 0.000 2.339 102 D HA 0.093 4.733 4.640 0.000 0.000 0.217 102 D C 0.193 176.503 176.300 0.016 0.000 1.050 102 D CA 0.945 54.954 54.000 0.015 0.000 0.856 102 D CB 0.627 41.435 40.800 0.014 0.000 0.922 102 D HN 0.640 nan 8.370 nan 0.000 0.518 103 Q N 0.595 120.408 119.800 0.022 0.000 2.598 103 Q HA 0.208 4.548 4.340 0.000 0.000 0.237 103 Q C -2.031 173.993 176.000 0.039 0.000 0.914 103 Q CA -0.300 55.518 55.803 0.026 0.000 1.065 103 Q CB 1.016 29.768 28.738 0.023 0.000 1.586 103 Q HN -0.046 nan 8.270 nan 0.000 0.484 104 I N 5.086 125.679 120.570 0.039 0.000 2.321 104 I HA 0.421 4.591 4.170 0.000 0.000 0.291 104 I C -0.221 175.942 176.117 0.077 0.000 0.998 104 I CA -0.868 60.462 61.300 0.051 0.000 1.227 104 I CB 1.040 39.054 38.000 0.024 0.000 1.368 104 I HN 0.500 nan 8.210 nan 0.000 0.466 105 I N 7.028 127.674 120.570 0.127 0.000 2.525 105 I HA 0.511 4.681 4.170 0.000 0.000 0.301 105 I C -0.035 176.215 176.117 0.222 0.000 0.992 105 I CA -0.876 60.524 61.300 0.168 0.000 1.162 105 I CB 1.903 40.000 38.000 0.163 0.000 1.332 105 I HN 0.144 nan 8.210 nan 0.000 0.458 106 V N 3.861 123.900 119.914 0.209 0.000 2.709 106 V HA 0.803 4.923 4.120 0.000 0.000 0.308 106 V C -0.174 176.067 176.094 0.245 0.000 1.062 106 V CA -0.642 61.773 62.300 0.191 0.000 0.901 106 V CB 1.951 33.845 31.823 0.118 0.000 1.003 106 V HN 0.918 nan 8.190 nan 0.000 0.425 107 A N 4.945 127.905 122.820 0.235 0.000 2.371 107 A HA 0.927 5.247 4.320 0.000 0.000 0.311 107 A C -1.439 176.246 177.584 0.168 0.000 1.068 107 A CA -0.505 51.669 52.037 0.228 0.000 0.744 107 A CB 1.247 20.408 19.000 0.268 0.000 1.239 107 A HN 0.644 nan 8.150 nan 0.000 0.435 108 L N 2.113 123.442 121.223 0.176 0.000 2.295 108 L HA 0.357 4.697 4.340 0.000 0.000 0.285 108 L C 1.403 178.335 176.870 0.103 0.000 1.035 108 L CA -0.186 54.730 54.840 0.126 0.000 0.806 108 L CB 1.350 43.498 42.059 0.149 0.000 1.214 108 L HN 0.754 nan 8.230 nan 0.000 0.426 109 Q N 1.458 121.303 119.800 0.074 0.000 2.325 109 Q HA -0.246 4.094 4.340 0.000 0.000 0.211 109 Q C 1.234 177.270 176.000 0.059 0.000 0.988 109 Q CA 1.693 57.533 55.803 0.061 0.000 0.887 109 Q CB -0.519 28.246 28.738 0.045 0.000 0.915 109 Q HN 0.880 nan 8.270 nan 0.000 0.440 110 D N -1.245 119.196 120.400 0.067 0.000 2.178 110 D HA -0.038 4.602 4.640 0.000 0.000 0.202 110 D C 1.397 177.733 176.300 0.060 0.000 0.974 110 D CA 1.587 55.625 54.000 0.063 0.000 0.841 110 D CB -0.197 40.648 40.800 0.073 0.000 0.953 110 D HN 0.313 nan 8.370 nan 0.000 0.478 111 G N -0.740 108.103 108.800 0.072 0.000 2.797 111 G HA2 -0.200 3.760 3.960 0.000 0.000 0.195 111 G HA3 -0.200 3.760 3.960 0.000 0.000 0.195 111 G C 0.073 174.997 174.900 0.041 0.000 1.026 111 G CA -0.365 44.765 45.100 0.050 0.000 0.759 111 G HN 0.302 nan 8.290 nan 0.000 0.475 112 R N 0.877 121.419 120.500 0.071 0.000 2.401 112 R HA 0.474 4.814 4.340 0.000 0.000 0.299 112 R C -0.380 175.936 176.300 0.028 0.000 1.064 112 R CA 0.011 56.111 56.100 0.000 0.000 1.000 112 R CB 1.532 31.890 30.300 0.097 0.000 0.973 112 R HN 0.102 nan 8.270 nan 0.000 0.438 113 V N 5.204 125.027 119.914 -0.152 0.000 2.398 113 V HA 0.392 4.512 4.120 0.000 0.000 0.286 113 V C -0.331 175.636 176.094 -0.211 0.000 1.026 113 V CA -0.542 61.735 62.300 -0.039 0.000 0.868 113 V CB 0.700 32.499 31.823 -0.040 0.000 0.982 113 V HN 0.489 nan 8.190 nan 0.000 0.443 114 F N 1.715 121.682 119.950 0.029 0.000 2.557 114 F HA 0.654 5.181 4.527 -0.000 0.000 0.336 114 F C 0.292 176.105 175.800 0.023 0.000 1.058 114 F CA -1.109 56.905 58.000 0.023 0.000 0.988 114 F CB 1.414 40.428 39.000 0.023 0.000 1.275 114 F HN 0.448 nan 8.300 nan 0.000 0.488 115 E N 1.115 121.445 120.200 0.217 0.000 2.134 115 E HA 0.629 4.979 4.350 0.000 0.000 0.278 115 E C -1.270 175.401 176.600 0.119 0.000 0.959 115 E CA -0.480 55.993 56.400 0.122 0.000 0.783 115 E CB 1.128 30.872 29.700 0.074 0.000 1.095 115 E HN 0.689 nan 8.360 nan 0.000 0.399 116 A N 4.234 127.103 122.820 0.081 0.000 2.312 116 A HA 0.694 5.014 4.320 0.000 0.000 0.328 116 A C -1.370 176.220 177.584 0.010 0.000 1.158 116 A CA -0.696 51.365 52.037 0.039 0.000 0.821 116 A CB 0.576 19.592 19.000 0.027 0.000 1.170 116 A HN 0.540 nan 8.150 nan 0.000 0.490 117 L N 1.695 122.905 121.223 -0.021 0.000 2.362 117 L HA 0.465 4.805 4.340 0.000 0.000 0.275 117 L C -0.036 176.793 176.870 -0.068 0.000 0.998 117 L CA -0.176 54.642 54.840 -0.036 0.000 0.820 117 L CB 1.586 43.624 42.059 -0.035 0.000 1.270 117 L HN 0.763 nan 8.230 nan 0.000 0.415 118 L N 2.916 124.106 121.223 -0.056 0.000 2.456 118 L HA 0.248 4.588 4.340 0.000 0.000 0.272 118 L C 0.240 177.056 176.870 -0.090 0.000 1.189 118 L CA 0.151 54.950 54.840 -0.069 0.000 0.846 118 L CB 1.037 43.069 42.059 -0.045 0.000 1.111 118 L HN 0.538 nan 8.230 nan 0.000 0.475 119 V N 3.674 123.520 119.914 -0.114 0.000 2.988 119 V HA 0.483 4.603 4.120 0.000 0.000 0.223 119 V C 0.814 176.865 176.094 -0.072 0.000 1.144 119 V CA 0.562 62.788 62.300 -0.123 0.000 1.242 119 V CB 0.299 31.996 31.823 -0.210 0.000 1.073 119 V HN 0.916 nan 8.190 nan 0.000 0.508 120 G N -0.412 108.351 108.800 -0.062 0.000 2.798 120 G HA2 0.646 4.606 3.960 0.000 0.000 0.286 120 G HA3 0.646 4.606 3.960 0.000 0.000 0.286 120 G C -1.264 173.617 174.900 -0.030 0.000 1.389 120 G CA 0.159 45.238 45.100 -0.035 0.000 0.894 120 G HN 0.889 nan 8.290 nan 0.000 0.488 121 S N -0.490 115.199 115.700 -0.020 0.000 2.596 121 S HA 0.458 4.928 4.470 0.000 0.000 0.305 121 S C -1.622 172.973 174.600 -0.007 0.000 1.086 121 S CA -0.814 57.377 58.200 -0.015 0.000 0.909 121 S CB 1.583 64.773 63.200 -0.016 0.000 1.106 121 S HN 0.829 nan 8.310 nan 0.000 0.450 122 D N 1.205 121.601 120.400 -0.007 0.000 2.440 122 D HA 0.739 5.379 4.640 0.000 0.000 0.258 122 D C 1.023 177.325 176.300 0.003 0.000 1.092 122 D CA -0.430 53.566 54.000 -0.006 0.000 1.016 122 D CB 1.977 42.769 40.800 -0.014 0.000 1.141 122 D HN 0.339 nan 8.370 nan 0.000 0.552 123 S N -0.054 115.647 115.700 0.001 0.000 2.303 123 S HA -0.041 4.429 4.470 0.000 0.000 0.207 123 S C 1.585 176.188 174.600 0.006 0.000 1.025 123 S CA 0.030 58.235 58.200 0.009 0.000 0.953 123 S CB -0.486 62.716 63.200 0.004 0.000 0.932 123 S HN 0.509 nan 8.310 nan 0.000 0.472 124 L N 2.364 123.583 121.223 -0.008 0.000 2.351 124 L HA -0.096 4.244 4.340 0.000 0.000 0.220 124 L C 2.173 179.014 176.870 -0.049 0.000 1.127 124 L CA 1.899 56.728 54.840 -0.019 0.000 0.786 124 L CB -0.968 41.073 42.059 -0.030 0.000 0.914 124 L HN 0.606 nan 8.230 nan 0.000 0.443 125 T N -5.928 108.600 114.554 -0.043 0.000 3.037 125 T HA 0.051 4.401 4.350 0.000 0.000 0.252 125 T C 1.153 175.838 174.700 -0.025 0.000 1.073 125 T CA 0.437 62.498 62.100 -0.065 0.000 1.091 125 T CB -0.225 68.610 68.868 -0.055 0.000 0.935 125 T HN 0.293 nan 8.240 nan 0.000 0.488 126 D N 0.445 120.855 120.400 0.017 0.000 2.792 126 D HA -0.145 4.495 4.640 0.000 0.000 0.231 126 D C -0.469 175.862 176.300 0.053 0.000 1.160 126 D CA 0.552 54.593 54.000 0.070 0.000 0.697 126 D CB -1.705 39.172 40.800 0.128 0.000 1.070 126 D HN 0.604 nan 8.370 nan 0.000 0.426 127 L N -1.043 120.187 121.223 0.012 0.000 2.304 127 L HA 0.907 5.247 4.340 0.000 0.000 0.268 127 L C 0.285 177.145 176.870 -0.016 0.000 1.010 127 L CA -0.611 54.225 54.840 -0.005 0.000 0.813 127 L CB 1.858 43.909 42.059 -0.013 0.000 1.315 127 L HN 0.109 nan 8.230 nan 0.000 0.445 128 A N 0.684 123.488 122.820 -0.027 0.000 2.566 128 A HA 0.677 4.997 4.320 0.000 0.000 0.297 128 A C -1.423 176.135 177.584 -0.043 0.000 1.059 128 A CA -0.420 51.594 52.037 -0.037 0.000 0.691 128 A CB 1.582 20.554 19.000 -0.048 0.000 1.282 128 A HN 0.280 nan 8.150 nan 0.000 0.401 129 V N 2.504 122.384 119.914 -0.057 0.000 2.532 129 V HA 0.651 4.771 4.120 0.000 0.000 0.295 129 V C -0.057 175.951 176.094 -0.143 0.000 1.041 129 V CA -0.388 61.862 62.300 -0.083 0.000 0.926 129 V CB 1.350 33.122 31.823 -0.085 0.000 0.992 129 V HN 0.773 nan 8.190 nan 0.000 0.457 130 L N 2.965 124.095 121.223 -0.156 0.000 2.333 130 L HA 0.748 5.088 4.340 0.000 0.000 0.263 130 L C -0.659 176.073 176.870 -0.231 0.000 1.014 130 L CA -0.978 53.765 54.840 -0.162 0.000 0.820 130 L CB 2.368 44.374 42.059 -0.088 0.000 1.352 130 L HN 0.519 nan 8.230 nan 0.000 0.421 131 K N 2.239 122.522 120.400 -0.195 0.000 2.371 131 K HA 0.792 5.112 4.320 0.000 0.000 0.251 131 K C -1.398 175.161 176.600 -0.067 0.000 0.934 131 K CA -0.429 55.756 56.287 -0.169 0.000 0.798 131 K CB 1.735 34.103 32.500 -0.219 0.000 1.204 131 K HN 0.548 nan 8.250 nan 0.000 0.427 132 I N -0.011 120.529 120.570 -0.049 0.000 2.722 132 I HA 0.567 4.737 4.170 0.000 0.000 0.295 132 I C -1.196 174.910 176.117 -0.019 0.000 1.161 132 I CA -0.952 60.323 61.300 -0.041 0.000 1.032 132 I CB 2.419 40.292 38.000 -0.213 0.000 1.244 132 I HN 0.324 nan 8.210 nan 0.000 0.421 133 N N 4.424 123.183 118.700 0.097 0.000 2.439 133 N HA 0.578 5.318 4.740 0.000 0.000 0.249 133 N C -0.734 174.907 175.510 0.218 0.000 1.003 133 N CA -0.230 52.892 53.050 0.120 0.000 0.942 133 N CB 1.959 40.522 38.487 0.125 0.000 1.115 133 N HN 0.828 nan 8.380 nan 0.000 0.505 134 A N 1.551 124.440 122.820 0.115 0.000 2.304 134 A HA 0.326 4.646 4.320 0.000 0.000 0.314 134 A C 0.651 178.317 177.584 0.136 0.000 1.187 134 A CA -0.629 51.520 52.037 0.187 0.000 0.810 134 A CB 0.836 19.831 19.000 -0.008 0.000 1.183 134 A HN 0.438 nan 8.150 nan 0.000 0.487 135 T N 1.463 116.112 114.554 0.159 0.000 3.327 135 T HA 0.449 4.799 4.350 0.000 0.000 0.241 135 T C 0.976 175.725 174.700 0.081 0.000 0.907 135 T CA 0.893 63.050 62.100 0.094 0.000 0.931 135 T CB -0.804 68.110 68.868 0.076 0.000 1.112 135 T HN 1.245 nan 8.240 nan 0.000 0.589 136 G N -0.537 108.313 108.800 0.083 0.000 3.894 136 G HA2 0.482 4.442 3.960 0.000 0.000 0.179 136 G HA3 0.482 4.442 3.960 0.000 0.000 0.179 136 G C 0.531 175.459 174.900 0.047 0.000 1.083 136 G CA 0.166 45.306 45.100 0.065 0.000 0.841 136 G HN 1.006 nan 8.290 nan 0.000 0.598 137 G N -0.320 108.502 108.800 0.037 0.000 2.675 137 G HA2 0.128 4.088 3.960 0.000 0.000 0.686 137 G HA3 0.128 4.088 3.960 0.000 0.000 0.686 137 G C -0.837 174.059 174.900 -0.006 0.000 1.215 137 G CA -0.537 44.569 45.100 0.010 0.000 0.777 137 G HN 0.842 nan 8.290 nan 0.000 0.638 138 L N 1.636 122.840 121.223 -0.032 0.000 2.362 138 L HA 0.497 4.837 4.340 0.000 0.000 0.275 138 L C -2.155 174.695 176.870 -0.033 0.000 0.998 138 L CA -2.067 52.740 54.840 -0.055 0.000 0.820 138 L CB 2.450 44.446 42.059 -0.104 0.000 1.270 138 L HN 0.332 nan 8.230 nan 0.000 0.415 139 P HA 0.118 nan 4.420 nan 0.000 0.268 139 P C -0.602 176.686 177.300 -0.020 0.000 1.204 139 P CA -0.106 62.986 63.100 -0.013 0.000 0.768 139 P CB 0.764 32.462 31.700 -0.002 0.000 0.842 140 T N 0.207 114.751 114.554 -0.017 0.000 2.912 140 T HA 0.501 4.851 4.350 0.000 0.000 0.288 140 T C -0.024 174.665 174.700 -0.018 0.000 1.030 140 T CA -0.978 61.111 62.100 -0.018 0.000 1.020 140 T CB 0.855 69.711 68.868 -0.020 0.000 1.056 140 T HN 0.128 nan 8.240 nan 0.000 0.480 141 I N 3.256 123.815 120.570 -0.018 0.000 2.505 141 I HA 0.291 4.461 4.170 0.000 0.000 0.287 141 I C -2.322 173.775 176.117 -0.033 0.000 1.104 141 I CA -2.197 59.089 61.300 -0.024 0.000 1.387 141 I CB 0.094 38.082 38.000 -0.020 0.000 1.404 141 I HN 0.481 nan 8.210 nan 0.000 0.528 142 P HA 0.172 nan 4.420 nan 0.000 0.262 142 P C -0.856 176.394 177.300 -0.083 0.000 1.182 142 P CA 0.523 63.592 63.100 -0.051 0.000 0.761 142 P CB 0.268 31.939 31.700 -0.049 0.000 0.795 143 I N 2.727 123.251 120.570 -0.076 0.000 2.689 143 I HA 0.400 4.570 4.170 0.000 0.000 0.299 143 I C -0.051 176.009 176.117 -0.096 0.000 1.059 143 I CA -0.763 60.469 61.300 -0.114 0.000 1.055 143 I CB 2.420 40.402 38.000 -0.030 0.000 1.243 143 I HN 0.228 nan 8.210 nan 0.000 0.425 144 N N 3.124 121.728 118.700 -0.160 0.000 2.540 144 N HA 0.387 5.127 4.740 0.000 0.000 0.275 144 N C 0.202 175.758 175.510 0.076 0.000 1.053 144 N CA -0.243 52.768 53.050 -0.065 0.000 0.876 144 N CB 2.109 40.533 38.487 -0.105 0.000 1.284 144 N HN 0.779 nan 8.380 nan 0.000 0.518 145 A N 3.736 126.645 122.820 0.148 0.000 2.019 145 A HA -0.099 4.221 4.320 0.000 0.000 0.219 145 A C 1.839 179.540 177.584 0.196 0.000 1.164 145 A CA 1.094 53.268 52.037 0.228 0.000 0.644 145 A CB 0.030 19.098 19.000 0.114 0.000 0.805 145 A HN 0.597 nan 8.150 nan 0.000 0.449 146 R N -0.749 119.826 120.500 0.124 0.000 2.173 146 R HA 0.080 4.420 4.340 0.000 0.000 0.208 146 R C 0.877 177.241 176.300 0.106 0.000 1.035 146 R CA 0.209 56.365 56.100 0.094 0.000 1.004 146 R CB -0.807 29.527 30.300 0.056 0.000 0.917 146 R HN 0.432 nan 8.270 nan 0.000 0.462 147 R N 1.482 122.044 120.500 0.102 0.000 2.537 147 R HA 0.024 4.364 4.340 0.000 0.000 0.281 147 R C -0.850 175.516 176.300 0.111 0.000 0.988 147 R CA 0.369 56.504 56.100 0.059 0.000 1.077 147 R CB 0.297 30.572 30.300 -0.042 0.000 0.932 147 R HN -0.205 nan 8.270 nan 0.000 0.409 148 V N 8.238 128.142 119.914 -0.016 0.000 2.495 148 V HA 0.402 4.522 4.120 0.000 0.000 0.298 148 V C -2.091 173.768 176.094 -0.392 0.000 1.031 148 V CA -2.094 60.141 62.300 -0.108 0.000 0.871 148 V CB 1.956 33.716 31.823 -0.106 0.000 0.988 148 V HN 0.839 nan 8.190 nan 0.000 0.432 149 P HA 0.243 nan 4.420 nan 0.000 0.267 149 P C -0.894 176.227 177.300 -0.299 0.000 1.205 149 P CA 0.193 63.181 63.100 -0.187 0.000 0.765 149 P CB 0.185 31.887 31.700 0.002 0.000 0.828 150 H N 2.206 121.307 119.070 0.052 0.000 2.600 150 H HA 0.345 4.901 4.556 0.000 0.000 0.357 150 H C 0.361 175.710 175.328 0.034 0.000 1.106 150 H CA -0.792 55.280 56.048 0.039 0.000 1.193 150 H CB 1.164 30.945 29.762 0.032 0.000 1.594 150 H HN 0.306 nan 8.280 nan 0.000 0.526 151 I N 1.823 122.488 120.570 0.158 0.000 2.662 151 I HA 0.068 4.238 4.170 0.000 0.000 0.285 151 I C 1.240 177.403 176.117 0.078 0.000 1.161 151 I CA 1.243 62.599 61.300 0.093 0.000 1.415 151 I CB 0.336 38.379 38.000 0.072 0.000 1.385 151 I HN 1.024 nan 8.210 nan 0.000 0.552 152 G N 4.058 112.892 108.800 0.057 0.000 2.192 152 G HA2 -0.181 3.779 3.960 0.000 0.000 0.193 152 G HA3 -0.181 3.779 3.960 0.000 0.000 0.193 152 G C -0.122 174.805 174.900 0.044 0.000 0.999 152 G CA -0.672 44.453 45.100 0.042 0.000 0.659 152 G HN 0.568 nan 8.290 nan 0.000 0.503 153 D N 1.253 121.686 120.400 0.056 0.000 2.348 153 D HA 0.390 5.030 4.640 0.000 0.000 0.253 153 D C 0.974 177.276 176.300 0.004 0.000 1.161 153 D CA -0.037 53.992 54.000 0.047 0.000 0.876 153 D CB 1.921 42.757 40.800 0.060 0.000 1.160 153 D HN 0.116 nan 8.370 nan 0.000 0.459 154 V N 3.202 123.110 119.914 -0.010 0.000 2.540 154 V HA 0.072 4.192 4.120 0.000 0.000 0.297 154 V C 0.764 176.782 176.094 -0.126 0.000 1.024 154 V CA 0.119 62.363 62.300 -0.094 0.000 1.105 154 V CB 0.601 32.353 31.823 -0.119 0.000 0.938 154 V HN 0.359 nan 8.190 nan 0.000 0.482 155 V N 4.253 124.078 119.914 -0.149 0.000 3.102 155 V HA 0.766 4.886 4.120 0.000 0.000 0.312 155 V C -0.807 175.194 176.094 -0.154 0.000 1.135 155 V CA -1.019 61.207 62.300 -0.123 0.000 1.022 155 V CB 2.346 34.131 31.823 -0.064 0.000 1.056 155 V HN 0.579 nan 8.190 nan 0.000 0.436 156 L N 1.814 122.969 121.223 -0.113 0.000 2.381 156 L HA 0.905 5.245 4.340 0.000 0.000 0.268 156 L C -0.016 176.820 176.870 -0.057 0.000 0.997 156 L CA -0.879 53.903 54.840 -0.097 0.000 0.818 156 L CB 2.098 44.104 42.059 -0.088 0.000 1.310 156 L HN 0.989 nan 8.230 nan 0.000 0.416 157 A N 4.150 126.942 122.820 -0.047 0.000 2.288 157 A HA 0.812 5.132 4.320 0.000 0.000 0.320 157 A C -0.661 176.908 177.584 -0.026 0.000 1.217 157 A CA -0.378 51.640 52.037 -0.031 0.000 0.840 157 A CB 0.475 19.457 19.000 -0.030 0.000 1.179 157 A HN 0.634 nan 8.150 nan 0.000 0.504 158 I N 2.522 123.079 120.570 -0.023 0.000 2.406 158 I HA 0.700 4.870 4.170 0.000 0.000 0.290 158 I C 0.683 176.784 176.117 -0.026 0.000 0.999 158 I CA -0.201 61.088 61.300 -0.019 0.000 1.124 158 I CB 2.091 40.082 38.000 -0.015 0.000 1.289 158 I HN 0.827 nan 8.210 nan 0.000 0.441 159 G N 4.158 112.942 108.800 -0.026 0.000 2.500 159 G HA2 0.195 4.155 3.960 0.000 0.000 0.299 159 G HA3 0.195 4.155 3.960 0.000 0.000 0.299 159 G C -1.832 173.044 174.900 -0.038 0.000 1.242 159 G CA -0.490 44.584 45.100 -0.043 0.000 0.859 159 G HN 0.468 nan 8.290 nan 0.000 0.481 160 N N 1.137 119.800 118.700 -0.062 0.000 2.762 160 N HA 0.527 5.267 4.740 0.000 0.000 0.252 160 N C -2.936 172.540 175.510 -0.057 0.000 1.269 160 N CA -1.367 51.656 53.050 -0.044 0.000 0.799 160 N CB 1.987 40.432 38.487 -0.070 0.000 1.173 160 N HN 0.097 nan 8.380 nan 0.000 0.516 161 P HA 0.117 nan 4.420 nan 0.000 0.271 161 P C -0.536 176.756 177.300 -0.014 0.000 1.220 161 P CA 0.182 63.209 63.100 -0.121 0.000 0.768 161 P CB 0.057 31.743 31.700 -0.022 0.000 0.848 162 Y N 1.342 121.699 120.300 0.094 0.000 3.220 162 Y HA -0.309 4.241 4.550 -0.000 0.000 0.214 162 Y C 1.090 177.030 175.900 0.067 0.000 1.166 162 Y CA 0.966 59.108 58.100 0.070 0.000 1.264 162 Y CB -2.885 35.597 38.460 0.037 0.000 1.324 162 Y HN 0.513 nan 8.280 nan 0.000 0.586 163 N N -0.628 118.154 118.700 0.137 0.000 2.716 163 N HA -0.238 4.502 4.740 0.000 0.000 0.250 163 N C 0.403 175.997 175.510 0.139 0.000 1.033 163 N CA 1.249 54.384 53.050 0.141 0.000 0.727 163 N CB -0.985 37.611 38.487 0.183 0.000 0.950 163 N HN 0.741 nan 8.380 nan 0.000 0.541 164 L N -1.519 119.780 121.223 0.127 0.000 2.446 164 L HA 0.297 4.637 4.340 0.000 0.000 0.219 164 L C 1.586 178.508 176.870 0.086 0.000 1.116 164 L CA 0.633 55.540 54.840 0.111 0.000 0.844 164 L CB -0.310 41.822 42.059 0.121 0.000 0.970 164 L HN 0.549 nan 8.230 nan 0.000 0.457 165 G N -0.362 108.487 108.800 0.082 0.000 2.353 165 G HA2 -0.160 3.800 3.960 0.000 0.000 0.615 165 G HA3 -0.160 3.800 3.960 0.000 0.000 0.615 165 G C -1.110 173.820 174.900 0.049 0.000 1.280 165 G CA -0.801 44.341 45.100 0.071 0.000 1.000 165 G HN -0.018 nan 8.290 nan 0.000 0.516 166 Q N -0.001 119.824 119.800 0.042 0.000 2.297 166 Q HA 0.528 4.868 4.340 0.000 0.000 0.267 166 Q C -0.377 175.638 176.000 0.025 0.000 1.006 166 Q CA 0.414 56.233 55.803 0.025 0.000 0.896 166 Q CB 0.335 29.088 28.738 0.025 0.000 1.186 166 Q HN 0.541 nan 8.270 nan 0.000 0.392 167 T N 5.256 119.820 114.554 0.016 0.000 2.807 167 T HA 0.479 4.829 4.350 0.000 0.000 0.279 167 T C -0.569 174.136 174.700 0.008 0.000 0.993 167 T CA -0.618 61.493 62.100 0.019 0.000 0.970 167 T CB 0.707 69.590 68.868 0.025 0.000 0.950 167 T HN 0.431 nan 8.240 nan 0.000 0.441 168 I N 4.251 124.828 120.570 0.012 0.000 2.354 168 I HA 0.421 4.591 4.170 0.000 0.000 0.292 168 I C 0.776 176.893 176.117 0.000 0.000 0.989 168 I CA -0.682 60.620 61.300 0.003 0.000 1.188 168 I CB 1.086 39.093 38.000 0.011 0.000 1.342 168 I HN 0.729 nan 8.210 nan 0.000 0.457 169 T N 3.225 117.770 114.554 -0.015 0.000 2.908 169 T HA 0.528 4.878 4.350 0.000 0.000 0.290 169 T C -0.487 174.181 174.700 -0.053 0.000 1.034 169 T CA -0.799 61.288 62.100 -0.021 0.000 1.010 169 T CB 2.939 71.798 68.868 -0.015 0.000 1.068 169 T HN 0.565 nan 8.240 nan 0.000 0.481 170 Q N 0.673 120.434 119.800 -0.065 0.000 2.257 170 Q HA 0.693 5.033 4.340 0.000 0.000 0.262 170 Q C -0.372 175.566 176.000 -0.102 0.000 0.997 170 Q CA -0.505 55.223 55.803 -0.126 0.000 0.873 170 Q CB 1.665 30.303 28.738 -0.166 0.000 1.312 170 Q HN 1.163 nan 8.270 nan 0.000 0.450 171 G N 1.725 110.449 108.800 -0.127 0.000 2.510 171 G HA2 0.519 4.479 3.960 0.000 0.000 0.277 171 G HA3 0.519 4.479 3.960 0.000 0.000 0.277 171 G C -1.322 173.526 174.900 -0.087 0.000 1.223 171 G CA -0.125 44.923 45.100 -0.086 0.000 0.887 171 G HN 0.782 nan 8.290 nan 0.000 0.485 172 I N -2.672 117.865 120.570 -0.055 0.000 3.181 172 I HA 0.648 4.818 4.170 0.000 0.000 0.311 172 I C -1.123 174.984 176.117 -0.016 0.000 1.287 172 I CA -1.451 59.828 61.300 -0.035 0.000 0.958 172 I CB 2.227 40.216 38.000 -0.019 0.000 1.294 172 I HN 0.437 nan 8.210 nan 0.000 0.467 173 I N 2.605 123.179 120.570 0.005 0.000 2.363 173 I HA 0.127 4.297 4.170 0.000 0.000 0.292 173 I C 0.945 177.077 176.117 0.026 0.000 1.075 173 I CA 0.167 61.482 61.300 0.024 0.000 1.333 173 I CB 1.376 39.403 38.000 0.045 0.000 1.415 173 I HN 0.659 nan 8.210 nan 0.000 0.502 174 S N 4.817 120.527 115.700 0.016 0.000 2.414 174 S HA 0.193 4.663 4.470 0.000 0.000 0.227 174 S C 0.676 175.297 174.600 0.035 0.000 1.022 174 S CA 0.681 58.888 58.200 0.012 0.000 0.958 174 S CB 0.162 63.352 63.200 -0.016 0.000 0.797 174 S HN 0.837 nan 8.310 nan 0.000 0.493 175 A N 0.297 123.153 122.820 0.061 0.000 2.483 175 A HA 0.623 4.943 4.320 0.000 0.000 0.294 175 A C -0.891 176.755 177.584 0.102 0.000 1.077 175 A CA -0.446 51.638 52.037 0.078 0.000 0.633 175 A CB 0.406 19.454 19.000 0.081 0.000 1.318 175 A HN 0.290 nan 8.150 nan 0.000 0.455 176 T N -2.320 112.293 114.554 0.099 0.000 2.900 176 T HA 0.915 5.265 4.350 0.000 0.000 0.303 176 T C 0.269 175.027 174.700 0.096 0.000 1.142 176 T CA 0.313 62.475 62.100 0.104 0.000 1.007 176 T CB 1.142 70.057 68.868 0.079 0.000 1.156 176 T HN 2.889 nan 8.240 nan 0.000 0.490 190 L N 3.580 125.025 121.223 0.370 0.000 2.343 190 L HA 0.563 4.903 4.340 0.000 0.000 0.275 190 L C -0.182 176.874 176.870 0.310 0.000 1.056 190 L CA -0.582 54.414 54.840 0.261 0.000 0.804 190 L CB 1.753 43.920 42.059 0.180 0.000 1.203 190 L HN 0.585 nan 8.230 nan 0.000 0.440 191 Q N 1.406 121.338 119.800 0.221 0.000 2.316 191 Q HA 0.447 4.787 4.340 0.000 0.000 0.264 191 Q C -1.037 174.979 176.000 0.026 0.000 0.987 191 Q CA -0.321 55.564 55.803 0.137 0.000 0.852 191 Q CB 2.174 31.001 28.738 0.150 0.000 1.287 191 Q HN 0.630 nan 8.270 nan 0.000 0.448 192 T N 0.598 115.120 114.554 -0.055 0.000 2.903 192 T HA 0.223 4.573 4.350 0.000 0.000 0.299 192 T C -0.335 174.308 174.700 -0.094 0.000 1.093 192 T CA -0.573 61.495 62.100 -0.053 0.000 1.002 192 T CB 1.109 69.958 68.868 -0.031 0.000 1.127 192 T HN 0.768 nan 8.240 nan 0.000 0.488 193 D N 1.563 121.921 120.400 -0.071 0.000 2.369 193 D HA 0.236 4.876 4.640 0.000 0.000 0.211 193 D C 0.692 176.956 176.300 -0.061 0.000 1.077 193 D CA -0.300 53.656 54.000 -0.073 0.000 0.842 193 D CB -0.031 40.734 40.800 -0.058 0.000 0.947 193 D HN 0.590 nan 8.370 nan 0.000 0.509 194 A N 0.618 123.402 122.820 -0.059 0.000 2.440 194 A HA 0.360 4.681 4.320 0.000 0.000 0.251 194 A C 0.541 178.099 177.584 -0.044 0.000 1.089 194 A CA -0.333 51.673 52.037 -0.052 0.000 0.779 194 A CB 0.247 19.214 19.000 -0.056 0.000 1.022 194 A HN 0.147 nan 8.150 nan 0.000 0.492 195 S N 1.862 117.544 115.700 -0.029 0.000 2.546 195 S HA 0.198 4.668 4.470 0.000 0.000 0.290 195 S C -0.011 174.579 174.600 -0.017 0.000 1.262 195 S CA 0.317 58.507 58.200 -0.015 0.000 1.083 195 S CB -0.319 62.884 63.200 0.005 0.000 0.859 195 S HN 0.440 nan 8.310 nan 0.000 0.495 196 I N 4.666 125.224 120.570 -0.020 0.000 2.439 196 I HA 0.396 4.566 4.170 0.000 0.000 0.285 196 I C 0.156 176.259 176.117 -0.023 0.000 1.021 196 I CA -0.529 60.754 61.300 -0.029 0.000 1.091 196 I CB 1.344 39.322 38.000 -0.037 0.000 1.242 196 I HN 0.536 nan 8.210 nan 0.000 0.439 197 N N 2.968 121.635 118.700 -0.054 0.000 2.815 197 N HA 0.260 5.000 4.740 0.000 0.000 0.315 197 N C -0.290 175.101 175.510 -0.199 0.000 1.320 197 N CA -0.642 52.351 53.050 -0.096 0.000 0.846 197 N CB 0.994 39.410 38.487 -0.118 0.000 1.344 197 N HN 0.489 nan 8.380 nan 0.000 0.593 198 H N 0.185 118.998 119.070 -0.428 0.000 3.091 198 H HA 0.152 4.708 4.556 -0.000 0.000 0.289 198 H C 0.782 175.861 175.328 -0.415 0.000 0.995 198 H CA 1.772 57.611 56.048 -0.348 0.000 1.461 198 H CB -0.236 29.356 29.762 -0.283 0.000 1.510 198 H HN 0.888 nan 8.280 nan 0.000 0.546 199 G N 4.469 113.064 108.800 -0.341 0.000 2.227 199 G HA2 -0.245 3.715 3.960 0.000 0.000 0.168 199 G HA3 -0.245 3.715 3.960 0.000 0.000 0.168 199 G C 0.951 175.743 174.900 -0.181 0.000 1.006 199 G CA 0.174 45.146 45.100 -0.213 0.000 0.684 199 G HN 0.577 nan 8.290 nan 0.000 0.489 200 N N 0.626 119.227 118.700 -0.166 0.000 2.392 200 N HA 0.240 4.980 4.740 0.000 0.000 0.177 200 N C 0.974 176.432 175.510 -0.088 0.000 1.066 200 N CA 0.656 53.642 53.050 -0.107 0.000 0.895 200 N CB 0.342 38.782 38.487 -0.078 0.000 0.988 200 N HN 0.276 nan 8.380 nan 0.000 0.457 201 S N -0.154 115.485 115.700 -0.102 0.000 2.575 201 S HA 0.296 4.766 4.470 0.000 0.000 0.295 201 S C 1.388 175.930 174.600 -0.096 0.000 1.267 201 S CA 0.822 58.983 58.200 -0.064 0.000 1.074 201 S CB 0.209 63.378 63.200 -0.053 0.000 0.829 201 S HN 0.602 nan 8.310 nan 0.000 0.497 202 G N 2.411 111.179 108.800 -0.053 0.000 2.175 202 G HA2 -0.160 3.800 3.960 0.000 0.000 0.244 202 G HA3 -0.160 3.800 3.960 0.000 0.000 0.244 202 G C 0.351 175.226 174.900 -0.042 0.000 0.982 202 G CA -0.214 44.850 45.100 -0.060 0.000 0.641 202 G HN 1.099 nan 8.290 nan 0.000 0.527 203 G N -0.050 108.728 108.800 -0.037 0.000 2.528 203 G HA2 0.779 4.739 3.960 0.000 0.000 0.289 203 G HA3 0.779 4.739 3.960 0.000 0.000 0.289 203 G C 0.411 175.306 174.900 -0.008 0.000 1.192 203 G CA 0.504 45.587 45.100 -0.029 0.000 0.921 203 G HN 1.446 nan 8.290 nan 0.000 0.512 204 A N -0.675 122.140 122.820 -0.009 0.000 2.271 204 A HA 0.619 4.939 4.320 0.000 0.000 0.288 204 A C -0.045 177.537 177.584 -0.004 0.000 1.094 204 A CA -0.465 51.571 52.037 -0.002 0.000 0.828 204 A CB 1.245 20.238 19.000 -0.012 0.000 1.091 204 A HN 1.052 nan 8.150 nan 0.000 0.493 205 L N 2.064 123.287 121.223 -0.000 0.000 3.255 205 L HA 0.283 4.623 4.340 0.000 0.000 0.293 205 L C 0.293 177.146 176.870 -0.028 0.000 1.302 205 L CA -0.193 54.644 54.840 -0.006 0.000 0.977 205 L CB 0.025 42.097 42.059 0.022 0.000 1.390 205 L HN 0.704 nan 8.230 nan 0.000 0.588 206 V N -0.240 119.648 119.914 -0.044 0.000 3.393 206 V HA 0.085 4.205 4.120 0.000 0.000 0.296 206 V C 0.613 176.669 176.094 -0.064 0.000 1.204 206 V CA 0.323 62.584 62.300 -0.065 0.000 1.323 206 V CB -0.144 31.646 31.823 -0.055 0.000 1.017 206 V HN 0.808 nan 8.190 nan 0.000 0.511 207 N N 1.246 119.905 118.700 -0.067 0.000 2.643 207 N HA 0.363 5.103 4.740 0.000 0.000 0.305 207 N C 0.883 176.382 175.510 -0.019 0.000 1.283 207 N CA -0.227 52.793 53.050 -0.050 0.000 0.946 207 N CB 0.410 38.872 38.487 -0.042 0.000 1.149 207 N HN 0.921 nan 8.380 nan 0.000 0.600 208 S N -1.472 114.241 115.700 0.023 0.000 2.595 208 S HA 0.013 4.483 4.470 0.000 0.000 0.235 208 S C 0.928 175.579 174.600 0.085 0.000 0.974 208 S CA 0.330 58.603 58.200 0.121 0.000 0.942 208 S CB -0.888 62.448 63.200 0.228 0.000 0.766 208 S HN 0.524 nan 8.310 nan 0.000 0.536 209 L N -0.178 121.062 121.223 0.029 0.000 2.766 209 L HA 0.423 4.763 4.340 0.000 0.000 0.242 209 L C 1.840 178.704 176.870 -0.010 0.000 1.136 209 L CA 0.275 55.120 54.840 0.009 0.000 0.933 209 L CB -0.133 41.921 42.059 -0.008 0.000 1.241 209 L HN 0.513 nan 8.230 nan 0.000 0.522 210 G N 0.463 109.253 108.800 -0.016 0.000 2.199 210 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 210 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 210 G C 0.124 174.987 174.900 -0.062 0.000 0.982 210 G CA -0.193 44.891 45.100 -0.028 0.000 0.632 210 G HN 0.436 nan 8.290 nan 0.000 0.529 211 E N 0.477 120.623 120.200 -0.090 0.000 2.316 211 E HA 0.479 4.829 4.350 0.000 0.000 0.275 211 E C 0.800 177.275 176.600 -0.210 0.000 1.029 211 E CA -0.680 55.624 56.400 -0.160 0.000 0.871 211 E CB 1.500 31.089 29.700 -0.186 0.000 1.022 211 E HN 0.315 nan 8.360 nan 0.000 0.418 215 I N 2.072 122.696 120.570 0.090 0.000 2.355 215 I HA 0.292 4.462 4.170 0.000 0.000 0.288 215 I C -0.283 175.888 176.117 0.091 0.000 0.999 215 I CA -1.292 60.048 61.300 0.067 0.000 1.163 215 I CB 0.948 38.978 38.000 0.049 0.000 1.316 215 I HN 0.332 nan 8.210 nan 0.000 0.454 216 N N 4.598 123.342 118.700 0.072 0.000 2.458 216 N HA 0.126 4.866 4.740 0.000 0.000 0.258 216 N C 0.728 176.303 175.510 0.108 0.000 1.219 216 N CA 0.382 53.484 53.050 0.087 0.000 0.902 216 N CB 1.434 39.944 38.487 0.038 0.000 1.076 216 N HN 0.552 nan 8.380 nan 0.000 0.455 217 T N 1.574 116.226 114.554 0.164 0.000 3.422 217 T HA 0.407 4.757 4.350 0.000 0.000 0.192 217 T C 0.779 175.559 174.700 0.132 0.000 0.857 217 T CA 0.098 62.314 62.100 0.194 0.000 1.400 217 T CB 0.242 69.290 68.868 0.301 0.000 1.864 217 T HN 0.231 nan 8.240 nan 0.000 0.415 218 L N 0.444 121.740 121.223 0.122 0.000 2.170 218 L HA 0.684 5.024 4.340 0.000 0.000 0.247 218 L C -0.825 176.071 176.870 0.042 0.000 1.078 218 L CA -1.102 53.772 54.840 0.056 0.000 0.936 218 L CB 1.955 44.025 42.059 0.019 0.000 1.528 218 L HN 0.426 nan 8.230 nan 0.000 0.455 219 S N -0.650 115.055 115.700 0.009 0.000 2.526 219 S HA 0.535 5.005 4.470 0.000 0.000 0.293 219 S C -0.754 173.870 174.600 0.041 0.000 1.092 219 S CA -0.590 57.587 58.200 -0.038 0.000 0.980 219 S CB 1.655 64.831 63.200 -0.039 0.000 1.048 219 S HN 0.363 nan 8.310 nan 0.000 0.483 220 F N 3.605 123.491 119.950 -0.107 0.000 2.629 220 F HA 0.263 4.790 4.527 0.000 0.000 0.369 220 F C 0.455 176.254 175.800 -0.001 0.000 1.125 220 F CA 0.923 58.934 58.000 0.018 0.000 1.330 220 F CB 0.324 39.328 39.000 0.007 0.000 1.071 220 F HN 0.877 nan 8.300 nan 0.000 0.595 227 E N 0.897 121.120 120.200 0.038 0.000 2.234 227 E HA 0.491 4.841 4.350 0.000 0.000 0.266 227 E C -0.580 176.047 176.600 0.044 0.000 0.877 227 E CA -0.498 55.926 56.400 0.041 0.000 0.758 227 E CB 2.272 31.988 29.700 0.027 0.000 1.170 227 E HN 0.155 nan 8.360 nan 0.000 0.415 228 T N 3.042 117.630 114.554 0.056 0.000 2.348 228 T HA -0.107 4.243 4.350 0.000 0.000 0.523 228 T C -2.361 172.375 174.700 0.061 0.000 0.831 228 T CA -0.606 61.530 62.100 0.059 0.000 2.766 228 T CB -0.829 68.064 68.868 0.040 0.000 1.696 228 T HN 0.212 nan 8.240 nan 0.000 0.448 229 P HA 0.296 nan 4.420 nan 0.000 0.267 229 P C -0.330 176.988 177.300 0.030 0.000 1.200 229 P CA -0.051 63.088 63.100 0.066 0.000 0.772 229 P CB 0.498 32.298 31.700 0.167 0.000 0.855 230 E N 1.251 121.445 120.200 -0.011 0.000 2.191 230 E HA 0.428 4.778 4.350 0.000 0.000 0.263 230 E C 0.056 176.630 176.600 -0.044 0.000 0.881 230 E CA -0.651 55.739 56.400 -0.017 0.000 0.757 230 E CB 0.565 30.257 29.700 -0.013 0.000 1.147 230 E HN 0.689 nan 8.360 nan 0.000 0.414 231 G N 4.932 113.705 108.800 -0.045 0.000 2.272 231 G HA2 -0.221 3.739 3.960 0.000 0.000 0.280 231 G HA3 -0.221 3.739 3.960 0.000 0.000 0.280 231 G C -0.067 174.762 174.900 -0.118 0.000 1.067 231 G CA 0.366 45.425 45.100 -0.069 0.000 0.902 231 G HN 0.547 nan 8.290 nan 0.000 0.500 232 I N 0.952 121.429 120.570 -0.155 0.000 2.623 232 I HA 0.490 4.660 4.170 0.000 0.000 0.275 232 I C 0.729 176.583 176.117 -0.439 0.000 1.108 232 I CA -0.402 60.726 61.300 -0.286 0.000 1.120 232 I CB 1.344 39.177 38.000 -0.279 0.000 1.249 232 I HN 0.240 nan 8.210 nan 0.000 0.500 233 G N 4.234 112.776 108.800 -0.431 0.000 2.452 233 G HA2 0.720 4.680 3.960 0.000 0.000 0.324 233 G HA3 0.720 4.680 3.960 0.000 0.000 0.324 233 G C -1.081 173.536 174.900 -0.472 0.000 1.214 233 G CA -0.286 44.563 45.100 -0.419 0.000 0.947 233 G HN 0.158 nan 8.290 nan 0.000 0.478 234 F N 0.690 120.630 119.950 -0.016 0.000 2.432 234 F HA 0.783 5.310 4.527 -0.000 0.000 0.329 234 F C 0.664 176.544 175.800 0.132 0.000 1.076 234 F CA -0.641 57.356 58.000 -0.006 0.000 1.018 234 F CB 2.287 41.107 39.000 -0.299 0.000 1.201 234 F HN 0.656 nan 8.300 nan 0.000 0.489 235 A N 1.959 125.060 122.820 0.468 0.000 2.587 235 A HA 0.770 5.090 4.320 0.000 0.000 0.293 235 A C -1.559 176.232 177.584 0.344 0.000 1.087 235 A CA -0.678 51.569 52.037 0.349 0.000 0.692 235 A CB 1.287 20.402 19.000 0.193 0.000 1.291 235 A HN 0.515 nan 8.150 nan 0.000 0.407 236 I N 2.720 123.390 120.570 0.167 0.000 2.325 236 I HA 0.293 4.463 4.170 0.000 0.000 0.291 236 I C -2.061 174.075 176.117 0.032 0.000 1.019 236 I CA -2.160 59.136 61.300 -0.006 0.000 1.302 236 I CB 0.904 38.856 38.000 -0.081 0.000 1.401 236 I HN 0.388 nan 8.210 nan 0.000 0.485 237 P HA -0.062 nan 4.420 nan 0.000 0.264 237 P C 0.962 178.256 177.300 -0.009 0.000 1.183 237 P CA 0.034 63.150 63.100 0.027 0.000 0.763 237 P CB 0.161 31.826 31.700 -0.058 0.000 0.807 238 F N 3.137 123.074 119.950 -0.022 0.000 2.287 238 F HA -0.256 4.271 4.527 -0.000 0.000 0.301 238 F C 2.002 177.785 175.800 -0.028 0.000 1.069 238 F CA 1.119 59.106 58.000 -0.023 0.000 1.372 238 F CB -1.116 37.872 39.000 -0.020 0.000 1.056 238 F HN 0.323 nan 8.300 nan 0.000 0.523 239 Q N 1.122 120.371 119.800 -0.918 0.000 1.984 239 Q HA -0.100 4.240 4.340 0.000 0.000 0.196 239 Q C 1.996 177.802 176.000 -0.322 0.000 0.975 239 Q CA 1.135 56.508 55.803 -0.717 0.000 0.827 239 Q CB -1.030 27.265 28.738 -0.738 0.000 0.894 239 Q HN 0.484 nan 8.270 nan 0.000 0.438 240 L N 0.602 121.670 121.223 -0.258 0.000 2.721 240 L HA 0.089 4.429 4.340 0.000 0.000 0.241 240 L C 1.423 178.211 176.870 -0.136 0.000 1.168 240 L CA 1.171 55.907 54.840 -0.174 0.000 0.866 240 L CB -0.407 41.551 42.059 -0.169 0.000 0.996 240 L HN 0.410 nan 8.230 nan 0.000 0.451 241 A N -2.397 120.350 122.820 -0.121 0.000 1.988 241 A HA 0.081 4.401 4.320 0.000 0.000 0.201 241 A C 2.017 179.579 177.584 -0.037 0.000 1.410 241 A CA 0.796 52.796 52.037 -0.062 0.000 0.832 241 A CB -0.409 18.580 19.000 -0.018 0.000 0.981 241 A HN 0.332 nan 8.150 nan 0.000 0.492 242 T N 0.436 114.968 114.554 -0.035 0.000 2.849 242 T HA -0.136 4.214 4.350 0.000 0.000 0.270 242 T C 1.889 176.575 174.700 -0.024 0.000 1.066 242 T CA 1.733 63.828 62.100 -0.008 0.000 1.130 242 T CB -0.157 68.715 68.868 0.007 0.000 0.864 242 T HN 0.545 nan 8.240 nan 0.000 0.481 243 K N 0.372 120.740 120.400 -0.052 0.000 1.984 243 K HA -0.059 4.261 4.320 0.000 0.000 0.209 243 K C 1.081 177.662 176.600 -0.031 0.000 1.046 243 K CA 0.752 57.011 56.287 -0.047 0.000 0.934 243 K CB -0.130 32.330 32.500 -0.067 0.000 0.717 243 K HN 0.125 nan 8.250 nan 0.000 0.438 247 K N 1.098 121.505 120.400 0.012 0.000 2.288 247 K HA 0.144 4.464 4.320 0.000 0.000 0.201 247 K C 2.095 178.704 176.600 0.015 0.000 1.048 247 K CA 0.621 56.913 56.287 0.007 0.000 0.956 247 K CB 0.451 32.948 32.500 -0.005 0.000 0.746 247 K HN 0.129 nan 8.250 nan 0.000 0.461 248 L N 0.496 121.733 121.223 0.023 0.000 2.209 248 L HA -0.019 4.321 4.340 0.000 0.000 0.207 248 L C 2.114 179.009 176.870 0.041 0.000 1.094 248 L CA 0.546 55.398 54.840 0.021 0.000 0.790 248 L CB -0.210 41.857 42.059 0.013 0.000 0.932 248 L HN 0.115 nan 8.230 nan 0.000 0.447 249 I N -0.287 120.337 120.570 0.090 0.000 2.361 249 I HA -0.270 3.900 4.170 0.000 0.000 0.251 249 I C 2.543 178.716 176.117 0.095 0.000 1.133 249 I CA 1.265 62.661 61.300 0.160 0.000 1.413 249 I CB -0.224 37.920 38.000 0.240 0.000 1.073 249 I HN 0.273 nan 8.210 nan 0.000 0.424 250 R N 0.562 121.096 120.500 0.056 0.000 2.023 250 R HA 0.072 4.412 4.340 0.000 0.000 0.217 250 R C 0.696 177.009 176.300 0.022 0.000 1.255 250 R CA 0.368 56.489 56.100 0.034 0.000 0.981 250 R CB -0.539 29.774 30.300 0.021 0.000 0.853 250 R HN 0.173 nan 8.270 nan 0.000 0.463 251 D N -0.361 120.047 120.400 0.014 0.000 2.174 251 D HA 0.163 4.803 4.640 0.000 0.000 0.245 251 D C 0.425 176.728 176.300 0.004 0.000 1.301 251 D CA 0.816 54.820 54.000 0.006 0.000 0.959 251 D CB 0.087 40.889 40.800 0.002 0.000 1.231 251 D HN 0.341 nan 8.370 nan 0.000 0.535 252 G N 0.000 108.799 108.800 -0.001 0.000 5.446 252 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 252 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 252 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925