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 2p0s_1_B DATA FIRST_RESID 48 DATA SEQUENCE DXKTIAIADR TGEYEQLFKE NDEFRFVHAE KTAEEYRKXG ADKSGIDAVL DATA SEQUENCE EIRQDLLEDP NAVAIYGYKQ LPASVSNHIS RILSDYLSDK KIASYNIPDI DATA SEQUENCE KQILADSKIE LSVHTYKWSE DG 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 48 D HA 0.000 nan 4.640 nan 0.000 0.175 48 D C 0.000 176.215 176.300 -0.141 0.000 2.045 48 D CA 0.000 53.941 54.000 -0.097 0.000 0.868 48 D CB 0.000 40.758 40.800 -0.069 0.000 0.688 51 T N 2.775 117.294 114.554 -0.058 0.000 2.771 51 T HA 0.545 4.895 4.350 0.000 0.000 0.281 51 T C -0.101 174.524 174.700 -0.126 0.000 0.982 51 T CA -0.604 61.436 62.100 -0.101 0.000 0.978 51 T CB 0.569 69.400 68.868 -0.062 0.000 0.930 51 T HN 0.230 nan 8.240 nan 0.000 0.447 52 I N 2.962 123.411 120.570 -0.201 0.000 2.439 52 I HA 0.504 4.675 4.170 0.000 0.000 0.285 52 I C 0.415 176.490 176.117 -0.070 0.000 1.021 52 I CA -1.259 59.948 61.300 -0.155 0.000 1.091 52 I CB 0.941 38.830 38.000 -0.186 0.000 1.242 52 I HN 0.672 nan 8.210 nan 0.000 0.439 53 A N 7.677 130.422 122.820 -0.126 0.000 2.340 53 A HA 0.787 5.107 4.320 0.000 0.000 0.268 53 A C -0.210 177.333 177.584 -0.067 0.000 1.100 53 A CA -0.276 51.709 52.037 -0.086 0.000 0.803 53 A CB 0.542 19.428 19.000 -0.190 0.000 1.043 53 A HN 0.646 nan 8.150 nan 0.000 0.488 54 I N 1.228 121.758 120.570 -0.068 0.000 2.436 54 I HA 0.494 4.664 4.170 0.000 0.000 0.289 54 I C 0.324 176.341 176.117 -0.166 0.000 1.010 54 I CA -0.344 60.877 61.300 -0.133 0.000 1.098 54 I CB 2.137 40.029 38.000 -0.181 0.000 1.266 54 I HN 0.660 nan 8.210 nan 0.000 0.434 55 A N 4.221 126.973 122.820 -0.114 0.000 2.644 55 A HA 0.393 4.713 4.320 0.000 0.000 0.343 55 A C -0.786 176.767 177.584 -0.052 0.000 1.324 55 A CA -0.379 51.595 52.037 -0.105 0.000 0.846 55 A CB -0.018 18.959 19.000 -0.038 0.000 1.128 55 A HN 0.639 nan 8.150 nan 0.000 0.484 56 D N 1.525 121.900 120.400 -0.041 0.000 2.454 56 D HA 0.175 4.815 4.640 0.000 0.000 0.225 56 D C 1.095 177.423 176.300 0.047 0.000 1.081 56 D CA -0.448 53.577 54.000 0.042 0.000 0.864 56 D CB 0.746 41.597 40.800 0.085 0.000 1.040 56 D HN 0.482 nan 8.370 nan 0.000 0.517 57 R N 2.002 122.533 120.500 0.052 0.000 2.148 57 R HA -0.122 4.219 4.340 0.000 0.000 0.227 57 R C 1.615 177.939 176.300 0.040 0.000 1.103 57 R CA 1.817 57.942 56.100 0.042 0.000 0.983 57 R CB 0.013 30.337 30.300 0.041 0.000 0.874 57 R HN 0.530 nan 8.270 nan 0.000 0.451 58 T N -3.488 111.095 114.554 0.047 0.000 3.023 58 T HA 0.078 4.429 4.350 0.000 0.000 0.266 58 T C 1.486 176.157 174.700 -0.048 0.000 1.093 58 T CA 0.788 62.886 62.100 -0.003 0.000 1.129 58 T CB -0.008 68.847 68.868 -0.022 0.000 0.899 58 T HN 0.412 nan 8.240 nan 0.000 0.491 59 G N 1.240 110.024 108.800 -0.027 0.000 2.186 59 G HA2 -0.380 3.580 3.960 0.000 0.000 0.266 59 G HA3 -0.380 3.580 3.960 0.000 0.000 0.266 59 G C 0.593 175.410 174.900 -0.138 0.000 0.982 59 G CA 0.880 45.955 45.100 -0.041 0.000 0.670 59 G HN 0.664 nan 8.290 nan 0.000 0.533 60 E N -1.296 118.717 120.200 -0.312 0.000 2.170 60 E HA 0.045 4.395 4.350 0.000 0.000 0.191 60 E C 1.793 178.009 176.600 -0.640 0.000 0.981 60 E CA 0.816 56.893 56.400 -0.539 0.000 0.830 60 E CB 0.026 29.230 29.700 -0.828 0.000 0.775 60 E HN 0.670 nan 8.360 nan 0.000 0.470 61 Y N 0.031 120.252 120.300 -0.132 0.000 2.524 61 Y HA 0.170 4.720 4.550 0.000 0.000 0.270 61 Y C 2.001 177.911 175.900 0.017 0.000 1.094 61 Y CA 0.388 58.391 58.100 -0.162 0.000 1.276 61 Y CB -0.113 38.333 38.460 -0.024 0.000 1.130 61 Y HN 0.053 nan 8.280 nan 0.000 0.536 62 E N 1.284 121.583 120.200 0.166 0.000 2.118 62 E HA -0.295 4.055 4.350 0.000 0.000 0.195 62 E C 1.886 178.580 176.600 0.156 0.000 0.992 62 E CA 1.611 58.123 56.400 0.187 0.000 0.804 62 E CB -0.017 29.754 29.700 0.118 0.000 0.741 62 E HN 0.710 nan 8.360 nan 0.000 0.458 63 Q N 0.093 119.910 119.800 0.029 0.000 2.439 63 Q HA -0.137 4.204 4.340 0.000 0.000 0.211 63 Q C 1.819 177.769 176.000 -0.085 0.000 0.978 63 Q CA 0.923 56.715 55.803 -0.017 0.000 0.897 63 Q CB -0.203 28.500 28.738 -0.059 0.000 0.956 63 Q HN 0.374 nan 8.270 nan 0.000 0.483 64 L N -0.294 120.813 121.223 -0.193 0.000 2.554 64 L HA 0.186 4.527 4.340 0.000 0.000 0.226 64 L C -0.087 176.434 176.870 -0.582 0.000 1.137 64 L CA -0.139 54.444 54.840 -0.427 0.000 0.863 64 L CB 0.144 41.795 42.059 -0.679 0.000 0.985 64 L HN 0.127 nan 8.230 nan 0.000 0.451 65 F N 1.004 120.786 119.950 -0.280 0.000 2.361 65 F HA 0.335 4.862 4.527 0.001 0.000 0.364 65 F C 0.404 176.096 175.800 -0.180 0.000 1.117 65 F CA -0.753 56.941 58.000 -0.511 0.000 1.071 65 F CB 0.808 39.205 39.000 -1.005 0.000 1.188 65 F HN -0.225 nan 8.300 nan 0.000 0.464 66 K N 2.516 122.989 120.400 0.122 0.000 2.118 66 K HA 0.276 4.597 4.320 0.000 0.000 0.254 66 K C 0.258 177.101 176.600 0.406 0.000 0.961 66 K CA -0.681 55.741 56.287 0.224 0.000 0.876 66 K CB 1.110 33.692 32.500 0.137 0.000 1.077 66 K HN 0.471 nan 8.250 nan 0.000 0.440 67 E N 1.970 122.352 120.200 0.304 0.000 2.888 67 E HA -0.062 4.288 4.350 0.000 0.000 0.271 67 E C 0.536 177.252 176.600 0.193 0.000 1.527 67 E CA -0.096 56.466 56.400 0.270 0.000 1.700 67 E CB -1.013 28.793 29.700 0.176 0.000 1.410 67 E HN 0.526 nan 8.360 nan 0.000 0.445 68 N N 1.406 120.243 118.700 0.228 0.000 2.261 68 N HA -0.196 4.544 4.740 0.000 0.000 0.229 68 N C 0.612 176.128 175.510 0.011 0.000 1.310 68 N CA 0.869 53.988 53.050 0.116 0.000 0.827 68 N CB 0.313 38.871 38.487 0.118 0.000 0.970 68 N HN -0.054 nan 8.380 nan 0.000 0.419 69 D N -1.633 118.727 120.400 -0.067 0.000 2.271 69 D HA -0.065 4.575 4.640 0.000 0.000 0.206 69 D C 0.779 176.949 176.300 -0.217 0.000 0.967 69 D CA 0.901 54.833 54.000 -0.113 0.000 0.867 69 D CB -0.269 40.469 40.800 -0.102 0.000 0.960 69 D HN 0.787 nan 8.370 nan 0.000 0.509 70 E N -0.455 119.513 120.200 -0.387 0.000 2.340 70 E HA 0.114 4.464 4.350 0.000 0.000 0.194 70 E C -0.283 175.787 176.600 -0.883 0.000 0.996 70 E CA 0.329 56.287 56.400 -0.738 0.000 0.869 70 E CB 0.196 29.181 29.700 -1.192 0.000 0.835 70 E HN 0.138 nan 8.360 nan 0.000 0.493 71 F N 0.662 120.528 119.950 -0.139 0.000 2.561 71 F HA 0.447 4.974 4.527 0.000 0.000 0.313 71 F C -0.036 175.600 175.800 -0.274 0.000 1.126 71 F CA -1.128 56.712 58.000 -0.267 0.000 0.918 71 F CB 1.516 40.318 39.000 -0.330 0.000 1.199 71 F HN -0.328 nan 8.300 nan 0.000 0.444 72 R N 2.747 123.148 120.500 -0.164 0.000 2.437 72 R HA 0.510 4.850 4.340 0.000 0.000 0.310 72 R C -1.668 174.458 176.300 -0.290 0.000 0.955 72 R CA -0.652 55.378 56.100 -0.117 0.000 0.851 72 R CB 1.614 31.887 30.300 -0.045 0.000 1.161 72 R HN 0.441 nan 8.270 nan 0.000 0.446 73 F N 2.262 122.278 119.950 0.110 0.000 2.436 73 F HA 0.439 4.966 4.527 0.001 0.000 0.340 73 F C 0.609 176.441 175.800 0.054 0.000 1.113 73 F CA -0.810 57.223 58.000 0.056 0.000 1.022 73 F CB 1.749 40.797 39.000 0.081 0.000 1.128 73 F HN 0.162 nan 8.300 nan 0.000 0.466 74 V N -0.479 119.555 119.914 0.199 0.000 3.040 74 V HA 0.558 4.679 4.120 0.000 0.000 0.312 74 V C -1.044 175.149 176.094 0.166 0.000 1.115 74 V CA -1.065 61.332 62.300 0.162 0.000 0.998 74 V CB 1.677 33.563 31.823 0.105 0.000 1.042 74 V HN 0.770 nan 8.190 nan 0.000 0.433 75 H N 2.180 121.304 119.070 0.090 0.000 2.722 75 H HA 0.688 5.244 4.556 0.000 0.000 0.328 75 H C 0.558 175.954 175.328 0.114 0.000 1.067 75 H CA 0.701 56.799 56.048 0.083 0.000 1.447 75 H CB 1.189 30.992 29.762 0.068 0.000 1.469 75 H HN 1.268 nan 8.280 nan 0.000 0.544 76 A N 4.499 127.209 122.820 -0.184 0.000 2.522 76 A HA 0.040 4.360 4.320 0.000 0.000 0.256 76 A C 0.650 178.272 177.584 0.063 0.000 1.086 76 A CA 0.051 52.114 52.037 0.045 0.000 0.763 76 A CB -0.046 18.982 19.000 0.048 0.000 1.024 76 A HN 1.022 nan 8.150 nan 0.000 0.502 77 E N 1.196 121.496 120.200 0.167 0.000 2.498 77 E HA 0.093 4.444 4.350 0.000 0.000 0.203 77 E C -0.077 176.435 176.600 -0.147 0.000 1.013 77 E CA 0.183 56.616 56.400 0.055 0.000 0.927 77 E CB 0.438 30.198 29.700 0.100 0.000 1.012 77 E HN 0.515 nan 8.360 nan 0.000 0.482 78 K N 0.699 120.853 120.400 -0.410 0.000 2.495 78 K HA 0.260 4.580 4.320 0.000 0.000 0.268 78 K C -0.088 176.259 176.600 -0.421 0.000 1.008 78 K CA -0.524 55.421 56.287 -0.571 0.000 0.882 78 K CB 1.512 33.343 32.500 -1.114 0.000 1.443 78 K HN 0.017 nan 8.250 nan 0.000 0.447 79 T N -2.123 112.268 114.554 -0.271 0.000 2.788 79 T HA 0.323 4.674 4.350 0.000 0.000 0.287 79 T C 1.441 176.098 174.700 -0.073 0.000 1.007 79 T CA 0.122 62.146 62.100 -0.127 0.000 1.005 79 T CB 1.010 69.817 68.868 -0.102 0.000 1.012 79 T HN 0.520 nan 8.240 nan 0.000 0.530 80 A N 0.686 123.491 122.820 -0.024 0.000 1.908 80 A HA -0.103 4.217 4.320 0.000 0.000 0.218 80 A C 2.364 179.910 177.584 -0.062 0.000 1.181 80 A CA 1.403 53.425 52.037 -0.024 0.000 0.627 80 A CB -0.900 17.971 19.000 -0.215 0.000 0.818 80 A HN 0.898 nan 8.150 nan 0.000 0.445 81 E N -0.173 119.964 120.200 -0.105 0.000 2.106 81 E HA -0.173 4.177 4.350 0.000 0.000 0.192 81 E C 1.945 178.520 176.600 -0.042 0.000 0.984 81 E CA 1.289 57.639 56.400 -0.084 0.000 0.806 81 E CB -0.301 29.348 29.700 -0.086 0.000 0.750 81 E HN 0.783 nan 8.360 nan 0.000 0.458 82 E N -0.307 119.849 120.200 -0.073 0.000 2.077 82 E HA -0.175 4.175 4.350 0.000 0.000 0.193 82 E C 1.971 178.558 176.600 -0.020 0.000 0.989 82 E CA 0.822 57.169 56.400 -0.087 0.000 0.800 82 E CB -0.159 29.427 29.700 -0.190 0.000 0.746 82 E HN 0.249 nan 8.360 nan 0.000 0.452 83 Y N 0.912 121.212 120.300 0.001 0.000 2.165 83 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 83 Y C 2.443 178.409 175.900 0.111 0.000 1.155 83 Y CA 1.321 59.453 58.100 0.052 0.000 1.164 83 Y CB -0.382 38.078 38.460 -0.000 0.000 0.978 83 Y HN -0.031 nan 8.280 nan 0.000 0.513 84 R N 1.259 121.864 120.500 0.174 0.000 2.083 84 R HA -0.133 4.207 4.340 0.000 0.000 0.237 84 R C 0.809 177.240 176.300 0.218 0.000 1.137 84 R CA 1.175 57.355 56.100 0.134 0.000 0.951 84 R CB -0.203 30.096 30.300 -0.002 0.000 0.851 84 R HN 0.232 nan 8.270 nan 0.000 0.434 88 A N 0.130 122.364 122.820 -0.978 0.000 1.902 88 A HA 0.011 4.331 4.320 0.000 0.000 0.217 88 A C 1.922 179.343 177.584 -0.271 0.000 1.181 88 A CA 2.570 54.163 52.037 -0.740 0.000 0.623 88 A CB -0.505 18.055 19.000 -0.735 0.000 0.818 88 A HN 0.597 nan 8.150 nan 0.000 0.443 89 D N -0.105 120.169 120.400 -0.211 0.000 2.133 89 D HA -0.145 4.495 4.640 0.000 0.000 0.195 89 D C 1.903 178.167 176.300 -0.059 0.000 0.997 89 D CA 1.481 55.418 54.000 -0.105 0.000 0.840 89 D CB -0.202 40.548 40.800 -0.082 0.000 0.947 89 D HN 0.491 nan 8.370 nan 0.000 0.452 90 K N 0.265 120.636 120.400 -0.048 0.000 2.098 90 K HA 0.015 4.335 4.320 0.000 0.000 0.203 90 K C 2.306 178.934 176.600 0.047 0.000 1.051 90 K CA 0.857 57.145 56.287 0.003 0.000 0.957 90 K CB 0.073 32.582 32.500 0.016 0.000 0.738 90 K HN 0.133 nan 8.250 nan 0.000 0.447 91 S N -0.249 115.498 115.700 0.079 0.000 2.406 91 S HA -0.014 4.457 4.470 0.000 0.000 0.228 91 S C 1.630 176.289 174.600 0.099 0.000 1.020 91 S CA 0.968 59.272 58.200 0.172 0.000 0.965 91 S CB -0.220 63.165 63.200 0.308 0.000 0.798 91 S HN 0.426 nan 8.310 nan 0.000 0.488 92 G N 1.646 110.467 108.800 0.035 0.000 2.148 92 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 92 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 92 G C 0.056 174.959 174.900 0.006 0.000 0.981 92 G CA 0.545 45.654 45.100 0.015 0.000 0.670 92 G HN 1.134 nan 8.290 nan 0.000 0.528 93 I N -4.229 116.350 120.570 0.015 0.000 2.797 93 I HA 0.703 4.873 4.170 0.000 0.000 0.307 93 I C 0.363 176.540 176.117 0.099 0.000 1.033 93 I CA -1.224 60.064 61.300 -0.020 0.000 1.071 93 I CB 1.588 39.474 38.000 -0.191 0.000 1.255 93 I HN -0.155 nan 8.210 nan 0.000 0.445 94 D N 2.554 122.981 120.400 0.045 0.000 2.338 94 D HA 0.348 4.988 4.640 0.000 0.000 0.208 94 D C 0.478 176.801 176.300 0.039 0.000 0.997 94 D CA 0.671 54.736 54.000 0.109 0.000 0.880 94 D CB 1.269 42.097 40.800 0.048 0.000 0.980 94 D HN 0.711 nan 8.370 nan 0.000 0.509 95 A N 0.153 122.922 122.820 -0.085 0.000 2.566 95 A HA 0.487 4.808 4.320 0.000 0.000 0.290 95 A C -1.873 175.600 177.584 -0.185 0.000 1.071 95 A CA -0.537 51.412 52.037 -0.147 0.000 0.658 95 A CB 1.685 20.636 19.000 -0.082 0.000 1.285 95 A HN -0.066 nan 8.150 nan 0.000 0.427 96 V N 0.849 120.676 119.914 -0.146 0.000 2.656 96 V HA 0.739 4.859 4.120 0.000 0.000 0.307 96 V C -1.377 174.693 176.094 -0.039 0.000 1.051 96 V CA -0.712 61.522 62.300 -0.110 0.000 0.893 96 V CB 1.477 33.254 31.823 -0.077 0.000 0.999 96 V HN 1.339 nan 8.190 nan 0.000 0.426 97 L N 6.281 127.464 121.223 -0.067 0.000 2.257 97 L HA 0.635 4.975 4.340 0.000 0.000 0.290 97 L C -0.274 176.565 176.870 -0.053 0.000 1.044 97 L CA 0.447 55.236 54.840 -0.084 0.000 0.810 97 L CB 1.123 43.073 42.059 -0.183 0.000 1.193 97 L HN 0.643 nan 8.230 nan 0.000 0.425 98 E N 6.977 127.176 120.200 -0.002 0.000 2.145 98 E HA 0.451 4.801 4.350 0.000 0.000 0.270 98 E C -0.998 175.608 176.600 0.010 0.000 0.906 98 E CA -0.171 56.244 56.400 0.026 0.000 0.761 98 E CB 2.124 31.880 29.700 0.094 0.000 1.116 98 E HN 0.586 nan 8.360 nan 0.000 0.408 99 I N 2.440 123.021 120.570 0.017 0.000 2.447 99 I HA 0.306 4.476 4.170 0.000 0.000 0.287 99 I C 1.325 177.483 176.117 0.067 0.000 1.023 99 I CA -0.485 60.836 61.300 0.035 0.000 1.083 99 I CB 2.320 40.358 38.000 0.063 0.000 1.245 99 I HN 0.342 nan 8.210 nan 0.000 0.434 100 R N 4.803 125.341 120.500 0.062 0.000 2.128 100 R HA 0.176 4.516 4.340 0.000 0.000 0.211 100 R C 0.167 176.512 176.300 0.075 0.000 1.067 100 R CA 0.769 56.903 56.100 0.057 0.000 1.010 100 R CB 0.621 30.947 30.300 0.043 0.000 0.922 100 R HN 0.806 nan 8.270 nan 0.000 0.457 101 Q N -0.394 119.466 119.800 0.099 0.000 2.630 101 Q HA 0.130 4.470 4.340 0.000 0.000 0.295 101 Q C -1.700 174.407 176.000 0.177 0.000 0.944 101 Q CA -0.961 54.909 55.803 0.112 0.000 0.766 101 Q CB 0.762 29.542 28.738 0.071 0.000 1.471 101 Q HN -0.101 nan 8.270 nan 0.000 0.416 102 D N 1.233 121.740 120.400 0.177 0.000 2.793 102 D HA -0.088 4.552 4.640 0.000 0.000 0.230 102 D C 0.506 176.922 176.300 0.193 0.000 1.139 102 D CA 0.629 54.769 54.000 0.233 0.000 0.838 102 D CB 0.617 41.497 40.800 0.134 0.000 1.149 102 D HN 0.625 nan 8.370 nan 0.000 0.526 103 L N 4.076 125.440 121.223 0.234 0.000 2.478 103 L HA -0.069 4.271 4.340 0.000 0.000 0.223 103 L C 2.221 179.131 176.870 0.066 0.000 1.140 103 L CA 0.114 54.995 54.840 0.068 0.000 0.842 103 L CB -0.048 41.957 42.059 -0.091 0.000 0.953 103 L HN 0.479 nan 8.230 nan 0.000 0.452 104 L N -0.540 120.748 121.223 0.109 0.000 2.240 104 L HA -0.130 4.211 4.340 0.000 0.000 0.211 104 L C 2.470 179.370 176.870 0.050 0.000 1.106 104 L CA 0.611 55.491 54.840 0.066 0.000 0.793 104 L CB -0.167 41.932 42.059 0.067 0.000 0.927 104 L HN 0.217 nan 8.230 nan 0.000 0.446 105 E N 0.237 120.473 120.200 0.060 0.000 2.076 105 E HA -0.150 4.200 4.350 0.000 0.000 0.190 105 E C 0.295 176.915 176.600 0.034 0.000 0.979 105 E CA 0.864 57.290 56.400 0.044 0.000 0.807 105 E CB 0.318 30.046 29.700 0.047 0.000 0.761 105 E HN 0.166 nan 8.360 nan 0.000 0.454 106 D N -0.956 119.466 120.400 0.037 0.000 2.328 106 D HA 0.133 4.773 4.640 0.000 0.000 0.243 106 D C -2.271 174.037 176.300 0.014 0.000 1.324 106 D CA -1.901 52.113 54.000 0.024 0.000 0.966 106 D CB 1.448 42.263 40.800 0.025 0.000 1.324 106 D HN -0.066 nan 8.370 nan 0.000 0.549 107 P HA -0.048 nan 4.420 nan 0.000 0.239 107 P C 0.729 178.016 177.300 -0.022 0.000 1.184 107 P CA 0.411 63.502 63.100 -0.014 0.000 0.760 107 P CB 0.360 32.051 31.700 -0.016 0.000 0.884 108 N N 0.508 119.201 118.700 -0.011 0.000 2.412 108 N HA 0.039 4.779 4.740 0.000 0.000 0.184 108 N C 1.188 176.693 175.510 -0.010 0.000 1.101 108 N CA 0.194 53.236 53.050 -0.014 0.000 0.881 108 N CB -0.550 37.934 38.487 -0.005 0.000 0.969 108 N HN -0.083 nan 8.380 nan 0.000 0.459 109 A N 0.089 122.907 122.820 -0.004 0.000 2.346 109 A HA 0.337 4.657 4.320 0.000 0.000 0.242 109 A C 0.060 177.642 177.584 -0.003 0.000 1.323 109 A CA -0.170 51.872 52.037 0.008 0.000 0.940 109 A CB -0.330 18.687 19.000 0.027 0.000 0.943 109 A HN 0.102 nan 8.150 nan 0.000 0.501 110 V N -1.063 118.834 119.914 -0.028 0.000 2.925 110 V HA 0.863 4.983 4.120 0.000 0.000 0.311 110 V C -0.726 175.334 176.094 -0.057 0.000 1.104 110 V CA 0.051 62.322 62.300 -0.047 0.000 0.954 110 V CB 1.905 33.671 31.823 -0.095 0.000 1.022 110 V HN 0.962 nan 8.190 nan 0.000 0.427 111 A N 5.780 128.564 122.820 -0.060 0.000 2.612 111 A HA 0.891 5.211 4.320 0.000 0.000 0.293 111 A C -1.718 175.775 177.584 -0.152 0.000 1.075 111 A CA -0.562 51.392 52.037 -0.138 0.000 0.680 111 A CB 1.651 20.560 19.000 -0.151 0.000 1.279 111 A HN 0.884 nan 8.150 nan 0.000 0.411 112 I N 0.760 121.165 120.570 -0.275 0.000 2.498 112 I HA 0.478 4.648 4.170 0.000 0.000 0.290 112 I C -1.512 174.387 176.117 -0.363 0.000 1.032 112 I CA -0.404 60.775 61.300 -0.201 0.000 1.073 112 I CB 1.897 39.815 38.000 -0.138 0.000 1.251 112 I HN 0.651 nan 8.210 nan 0.000 0.426 113 Y N 3.449 123.689 120.300 -0.099 0.000 2.393 113 Y HA 0.767 5.317 4.550 0.000 0.000 0.341 113 Y C 0.556 176.344 175.900 -0.186 0.000 0.988 113 Y CA -0.671 57.356 58.100 -0.122 0.000 1.078 113 Y CB 2.310 40.698 38.460 -0.120 0.000 1.203 113 Y HN 0.566 nan 8.280 nan 0.000 0.453 114 G N 0.496 109.270 108.800 -0.043 0.000 2.642 114 G HA2 0.326 4.286 3.960 0.000 0.000 0.293 114 G HA3 0.326 4.286 3.960 0.000 0.000 0.293 114 G C -0.885 173.924 174.900 -0.151 0.000 1.341 114 G CA -0.630 44.381 45.100 -0.148 0.000 0.916 114 G HN 0.607 nan 8.290 nan 0.000 0.474 115 Y N 0.161 120.479 120.300 0.030 0.000 2.242 115 Y HA 0.108 4.658 4.550 0.000 0.000 0.291 115 Y C 1.745 177.659 175.900 0.024 0.000 1.137 115 Y CA 1.025 59.142 58.100 0.028 0.000 1.181 115 Y CB 0.067 38.536 38.460 0.015 0.000 0.989 115 Y HN 0.160 nan 8.280 nan 0.000 0.527 116 K N 0.147 120.653 120.400 0.175 0.000 2.258 116 K HA 0.205 4.525 4.320 0.000 0.000 0.236 116 K C -0.351 176.283 176.600 0.056 0.000 1.008 116 K CA -1.029 55.318 56.287 0.099 0.000 0.869 116 K CB 1.048 33.600 32.500 0.086 0.000 1.171 116 K HN -0.122 nan 8.250 nan 0.000 0.447 117 Q N 2.033 121.856 119.800 0.039 0.000 2.271 117 Q HA 0.097 4.437 4.340 0.000 0.000 0.273 117 Q C -0.923 175.090 176.000 0.022 0.000 1.051 117 Q CA 0.132 55.948 55.803 0.021 0.000 0.901 117 Q CB 0.372 29.119 28.738 0.016 0.000 1.174 117 Q HN 0.401 nan 8.270 nan 0.000 0.385 118 L N 6.251 127.483 121.223 0.015 0.000 2.379 118 L HA 0.433 4.773 4.340 0.000 0.000 0.269 118 L C -1.768 175.118 176.870 0.027 0.000 1.084 118 L CA -2.043 52.812 54.840 0.024 0.000 0.802 118 L CB 0.775 42.845 42.059 0.018 0.000 1.175 118 L HN 0.603 nan 8.230 nan 0.000 0.448 119 P HA 0.032 nan 4.420 nan 0.000 0.269 119 P C 0.123 177.452 177.300 0.048 0.000 1.209 119 P CA -0.273 62.851 63.100 0.041 0.000 0.776 119 P CB 0.824 32.553 31.700 0.050 0.000 0.876 120 A N 2.365 125.209 122.820 0.039 0.000 2.024 120 A HA -0.183 4.137 4.320 0.000 0.000 0.220 120 A C 2.105 179.729 177.584 0.066 0.000 1.164 120 A CA 2.040 54.100 52.037 0.039 0.000 0.643 120 A CB -1.459 17.558 19.000 0.029 0.000 0.806 120 A HN 0.601 nan 8.150 nan 0.000 0.451 121 S N -0.195 115.562 115.700 0.095 0.000 2.400 121 S HA -0.146 4.324 4.470 0.000 0.000 0.232 121 S C 1.771 176.492 174.600 0.203 0.000 1.025 121 S CA 1.311 59.603 58.200 0.154 0.000 0.993 121 S CB -0.703 62.603 63.200 0.177 0.000 0.808 121 S HN 0.346 nan 8.310 nan 0.000 0.478 122 V N 2.791 122.810 119.914 0.175 0.000 2.233 122 V HA -0.212 3.908 4.120 0.000 0.000 0.247 122 V C 2.803 178.908 176.094 0.018 0.000 1.050 122 V CA 2.248 64.605 62.300 0.095 0.000 1.010 122 V CB -1.126 30.756 31.823 0.098 0.000 0.637 122 V HN 0.700 nan 8.190 nan 0.000 0.444 123 S N 0.143 115.857 115.700 0.023 0.000 2.406 123 S HA -0.155 4.315 4.470 0.000 0.000 0.228 123 S C 1.731 176.343 174.600 0.020 0.000 1.020 123 S CA 1.213 59.414 58.200 0.002 0.000 0.965 123 S CB -0.612 62.578 63.200 -0.017 0.000 0.798 123 S HN 0.593 nan 8.310 nan 0.000 0.488 124 N N 1.843 120.573 118.700 0.051 0.000 2.104 124 N HA -0.142 4.598 4.740 0.000 0.000 0.190 124 N C 1.642 177.202 175.510 0.084 0.000 1.024 124 N CA 1.802 54.888 53.050 0.060 0.000 0.853 124 N CB -0.823 37.710 38.487 0.077 0.000 1.008 124 N HN 0.661 nan 8.380 nan 0.000 0.424 125 H N 0.640 119.711 119.070 0.002 0.000 2.357 125 H HA 0.148 4.704 4.556 0.000 0.000 0.301 125 H C 2.073 177.390 175.328 -0.018 0.000 1.082 125 H CA 1.295 57.336 56.048 -0.012 0.000 1.342 125 H CB -0.279 29.419 29.762 -0.105 0.000 1.389 125 H HN 0.133 nan 8.280 nan 0.000 0.511 126 I N -0.592 119.965 120.570 -0.022 0.000 2.252 126 I HA -0.239 3.931 4.170 0.000 0.000 0.245 126 I C 2.385 178.480 176.117 -0.037 0.000 1.102 126 I CA 1.236 62.546 61.300 0.017 0.000 1.385 126 I CB -0.256 37.788 38.000 0.073 0.000 1.064 126 I HN 0.214 nan 8.210 nan 0.000 0.414 127 S N 0.413 116.092 115.700 -0.036 0.000 2.370 127 S HA -0.254 4.217 4.470 0.000 0.000 0.226 127 S C 2.034 176.592 174.600 -0.071 0.000 1.033 127 S CA 1.615 59.786 58.200 -0.049 0.000 1.011 127 S CB -0.356 62.824 63.200 -0.034 0.000 0.852 127 S HN 0.345 nan 8.310 nan 0.000 0.457 128 R N 1.231 121.684 120.500 -0.079 0.000 2.075 128 R HA 0.101 4.441 4.340 0.000 0.000 0.232 128 R C 2.051 178.266 176.300 -0.141 0.000 1.126 128 R CA 1.138 57.189 56.100 -0.083 0.000 0.963 128 R CB -0.526 29.744 30.300 -0.051 0.000 0.858 128 R HN 0.380 nan 8.270 nan 0.000 0.435 129 I N 0.452 120.869 120.570 -0.256 0.000 2.127 129 I HA -0.335 3.835 4.170 0.000 0.000 0.241 129 I C 2.065 178.034 176.117 -0.248 0.000 1.075 129 I CA 1.469 62.554 61.300 -0.358 0.000 1.334 129 I CB -0.276 37.309 38.000 -0.693 0.000 1.040 129 I HN 0.230 nan 8.210 nan 0.000 0.405 130 L N -0.346 120.761 121.223 -0.192 0.000 2.017 130 L HA -0.207 4.133 4.340 0.000 0.000 0.208 130 L C 2.709 179.559 176.870 -0.033 0.000 1.073 130 L CA 1.297 56.070 54.840 -0.113 0.000 0.745 130 L CB -0.639 41.336 42.059 -0.139 0.000 0.894 130 L HN 0.175 nan 8.230 nan 0.000 0.432 131 S N -0.295 115.374 115.700 -0.052 0.000 2.359 131 S HA -0.208 4.262 4.470 0.000 0.000 0.224 131 S C 1.576 176.167 174.600 -0.017 0.000 1.035 131 S CA 1.535 59.716 58.200 -0.032 0.000 1.018 131 S CB -0.331 62.846 63.200 -0.038 0.000 0.876 131 S HN 0.421 nan 8.310 nan 0.000 0.448 132 D N -0.033 120.352 120.400 -0.025 0.000 2.104 132 D HA -0.113 4.527 4.640 0.000 0.000 0.194 132 D C 1.635 177.943 176.300 0.013 0.000 0.994 132 D CA 1.073 55.062 54.000 -0.018 0.000 0.830 132 D CB -0.374 40.406 40.800 -0.033 0.000 0.959 132 D HN 0.491 nan 8.370 nan 0.000 0.452 133 Y N 1.055 121.314 120.300 -0.068 0.000 2.163 133 Y HA -0.104 4.446 4.550 0.001 0.000 0.288 133 Y C 2.173 178.080 175.900 0.011 0.000 1.136 133 Y CA 1.280 59.364 58.100 -0.027 0.000 1.147 133 Y CB -0.381 38.080 38.460 0.001 0.000 0.987 133 Y HN -0.077 nan 8.280 nan 0.000 0.509 134 L N -0.955 120.299 121.223 0.051 0.000 2.093 134 L HA -0.219 4.122 4.340 0.000 0.000 0.208 134 L C 2.492 179.312 176.870 -0.084 0.000 1.085 134 L CA 1.416 56.245 54.840 -0.019 0.000 0.755 134 L CB -0.665 41.422 42.059 0.046 0.000 0.904 134 L HN 0.142 nan 8.230 nan 0.000 0.435 135 S N -0.288 115.372 115.700 -0.066 0.000 2.368 135 S HA -0.187 4.283 4.470 0.000 0.000 0.225 135 S C 1.523 176.064 174.600 -0.099 0.000 1.030 135 S CA 1.404 59.565 58.200 -0.066 0.000 0.999 135 S CB -0.286 62.883 63.200 -0.051 0.000 0.844 135 S HN 0.433 nan 8.310 nan 0.000 0.459 136 D N 1.050 121.366 120.400 -0.140 0.000 2.123 136 D HA -0.090 4.550 4.640 0.000 0.000 0.196 136 D C 1.898 178.084 176.300 -0.190 0.000 0.992 136 D CA 1.069 54.974 54.000 -0.159 0.000 0.833 136 D CB -0.220 40.470 40.800 -0.183 0.000 0.954 136 D HN 0.355 nan 8.370 nan 0.000 0.455 137 K N 0.779 121.003 120.400 -0.292 0.000 2.057 137 K HA -0.135 4.185 4.320 0.000 0.000 0.206 137 K C 2.016 178.550 176.600 -0.109 0.000 1.050 137 K CA 1.098 57.231 56.287 -0.256 0.000 0.935 137 K CB 0.106 32.407 32.500 -0.333 0.000 0.715 137 K HN -0.088 nan 8.250 nan 0.000 0.439 138 K N 0.377 120.731 120.400 -0.076 0.000 2.057 138 K HA -0.147 4.173 4.320 0.000 0.000 0.207 138 K C 2.042 178.653 176.600 0.017 0.000 1.049 138 K CA 1.334 57.612 56.287 -0.014 0.000 0.931 138 K CB -0.137 32.359 32.500 -0.006 0.000 0.714 138 K HN 0.135 nan 8.250 nan 0.000 0.440 139 I N 1.043 121.604 120.570 -0.015 0.000 2.394 139 I HA -0.094 4.077 4.170 0.000 0.000 0.251 139 I C 1.793 177.929 176.117 0.030 0.000 1.136 139 I CA 1.223 62.519 61.300 -0.006 0.000 1.425 139 I CB -0.292 37.672 38.000 -0.061 0.000 1.079 139 I HN 0.194 nan 8.210 nan 0.000 0.425 140 A N -0.350 122.464 122.820 -0.010 0.000 2.172 140 A HA -0.129 4.191 4.320 0.000 0.000 0.216 140 A C 2.371 179.969 177.584 0.022 0.000 1.154 140 A CA 1.476 53.510 52.037 -0.005 0.000 0.701 140 A CB -1.047 17.925 19.000 -0.047 0.000 0.789 140 A HN 0.607 nan 8.150 nan 0.000 0.465 141 S N -2.111 113.612 115.700 0.038 0.000 2.527 141 S HA 0.052 4.522 4.470 0.000 0.000 0.222 141 S C 0.572 175.203 174.600 0.051 0.000 0.985 141 S CA -0.290 57.928 58.200 0.031 0.000 0.921 141 S CB -0.579 62.632 63.200 0.019 0.000 0.772 141 S HN 0.439 nan 8.310 nan 0.000 0.529 142 Y N 3.289 123.572 120.300 -0.027 0.000 2.480 142 Y HA 0.277 4.827 4.550 0.000 0.000 0.338 142 Y C 0.667 176.556 175.900 -0.018 0.000 1.220 142 Y CA -0.157 57.930 58.100 -0.022 0.000 1.430 142 Y CB 0.384 38.830 38.460 -0.022 0.000 1.311 142 Y HN 0.167 nan 8.280 nan 0.000 0.575 143 N N 5.477 123.996 118.700 -0.301 0.000 3.188 143 N HA 0.206 4.947 4.740 0.000 0.000 0.279 143 N C -1.673 173.834 175.510 -0.004 0.000 1.213 143 N CA 0.121 53.089 53.050 -0.136 0.000 1.138 143 N CB -0.788 37.567 38.487 -0.220 0.000 1.417 143 N HN 0.533 nan 8.380 nan 0.000 0.526 144 I N 2.693 123.318 120.570 0.092 0.000 2.418 144 I HA 0.329 4.499 4.170 0.000 0.000 0.287 144 I C -1.230 174.917 176.117 0.049 0.000 1.008 144 I CA -2.096 59.259 61.300 0.092 0.000 1.104 144 I CB 2.485 40.567 38.000 0.136 0.000 1.264 144 I HN 0.184 nan 8.210 nan 0.000 0.438 145 P HA -0.143 nan 4.420 nan 0.000 0.218 145 P C 0.222 177.531 177.300 0.015 0.000 1.149 145 P CA 1.374 64.483 63.100 0.015 0.000 0.817 145 P CB 0.035 31.741 31.700 0.009 0.000 0.785 146 D N -1.387 119.024 120.400 0.018 0.000 2.525 146 D HA 0.045 4.685 4.640 0.000 0.000 0.229 146 D C 1.371 177.680 176.300 0.014 0.000 1.202 146 D CA -0.748 53.259 54.000 0.012 0.000 0.828 146 D CB -0.803 40.002 40.800 0.008 0.000 1.008 146 D HN 0.011 nan 8.370 nan 0.000 0.493 147 I N 0.986 121.571 120.570 0.025 0.000 2.335 147 I HA -0.226 3.944 4.170 0.000 0.000 0.251 147 I C 1.828 177.951 176.117 0.010 0.000 1.129 147 I CA 1.505 62.820 61.300 0.025 0.000 1.402 147 I CB 0.027 38.060 38.000 0.054 0.000 1.069 147 I HN -0.092 nan 8.210 nan 0.000 0.424 148 K N -0.375 120.029 120.400 0.007 0.000 2.097 148 K HA -0.217 4.104 4.320 0.000 0.000 0.205 148 K C 2.090 178.688 176.600 -0.003 0.000 1.050 148 K CA 1.445 57.731 56.287 -0.001 0.000 0.938 148 K CB -0.274 32.224 32.500 -0.002 0.000 0.718 148 K HN 0.506 nan 8.250 nan 0.000 0.442 149 Q N 1.247 121.047 119.800 -0.001 0.000 2.096 149 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 149 Q C 2.039 178.037 176.000 -0.004 0.000 0.982 149 Q CA 1.411 57.213 55.803 -0.002 0.000 0.850 149 Q CB -0.050 28.687 28.738 -0.000 0.000 0.901 149 Q HN 0.300 nan 8.270 nan 0.000 0.422 150 I N 0.435 121.002 120.570 -0.004 0.000 2.252 150 I HA -0.299 3.871 4.170 0.000 0.000 0.245 150 I C 2.237 178.346 176.117 -0.013 0.000 1.102 150 I CA 0.864 62.159 61.300 -0.008 0.000 1.385 150 I CB -0.169 37.826 38.000 -0.008 0.000 1.064 150 I HN 0.281 nan 8.210 nan 0.000 0.414 151 L N 0.375 121.589 121.223 -0.015 0.000 2.046 151 L HA -0.194 4.146 4.340 0.000 0.000 0.208 151 L C 2.836 179.695 176.870 -0.018 0.000 1.077 151 L CA 1.379 56.206 54.840 -0.021 0.000 0.747 151 L CB -0.757 41.286 42.059 -0.025 0.000 0.896 151 L HN 0.235 nan 8.230 nan 0.000 0.432 152 A N -0.196 122.616 122.820 -0.013 0.000 1.898 152 A HA -0.215 4.105 4.320 0.000 0.000 0.216 152 A C 1.911 179.489 177.584 -0.009 0.000 1.181 152 A CA 1.867 53.898 52.037 -0.010 0.000 0.620 152 A CB -0.517 18.479 19.000 -0.007 0.000 0.819 152 A HN 0.328 nan 8.150 nan 0.000 0.442 153 D N -0.130 120.265 120.400 -0.008 0.000 2.178 153 D HA -0.054 4.586 4.640 0.000 0.000 0.201 153 D C 1.849 178.143 176.300 -0.009 0.000 0.980 153 D CA 1.518 55.514 54.000 -0.007 0.000 0.842 153 D CB -0.143 40.653 40.800 -0.007 0.000 0.948 153 D HN 0.373 nan 8.370 nan 0.000 0.472 154 S N -0.418 115.274 115.700 -0.013 0.000 2.548 154 S HA 0.024 4.494 4.470 0.000 0.000 0.215 154 S C 0.837 175.427 174.600 -0.017 0.000 0.976 154 S CA -0.317 57.874 58.200 -0.015 0.000 0.908 154 S CB 0.533 63.721 63.200 -0.020 0.000 0.781 154 S HN 0.045 nan 8.310 nan 0.000 0.519 155 K N 2.067 122.458 120.400 -0.016 0.000 2.416 155 K HA 0.283 4.603 4.320 0.000 0.000 0.283 155 K C -0.933 175.658 176.600 -0.014 0.000 1.037 155 K CA 0.442 56.719 56.287 -0.016 0.000 0.995 155 K CB 0.091 32.583 32.500 -0.014 0.000 0.938 155 K HN 0.089 nan 8.250 nan 0.000 0.475 156 I N 3.617 124.177 120.570 -0.017 0.000 2.533 156 I HA 0.253 4.423 4.170 0.000 0.000 0.290 156 I C -0.762 175.344 176.117 -0.019 0.000 1.056 156 I CA -0.363 60.927 61.300 -0.016 0.000 1.057 156 I CB 2.252 40.243 38.000 -0.016 0.000 1.240 156 I HN 0.586 nan 8.210 nan 0.000 0.423 157 E N 7.038 127.226 120.200 -0.021 0.000 2.460 157 E HA 0.414 4.764 4.350 0.000 0.000 0.249 157 E C -1.259 175.321 176.600 -0.033 0.000 0.962 157 E CA -0.420 55.965 56.400 -0.025 0.000 0.787 157 E CB 1.567 31.255 29.700 -0.021 0.000 1.341 157 E HN 0.411 nan 8.360 nan 0.000 0.407 158 L N 1.070 122.269 121.223 -0.040 0.000 2.399 158 L HA 0.416 4.756 4.340 0.000 0.000 0.266 158 L C 0.416 177.240 176.870 -0.077 0.000 1.114 158 L CA -0.429 54.375 54.840 -0.060 0.000 0.804 158 L CB 1.225 43.250 42.059 -0.057 0.000 1.146 158 L HN 0.325 nan 8.230 nan 0.000 0.451 159 S N 1.110 116.734 115.700 -0.126 0.000 2.252 159 S HA 0.250 4.720 4.470 0.000 0.000 0.187 159 S C -0.287 174.131 174.600 -0.304 0.000 1.587 159 S CA -0.513 57.584 58.200 -0.172 0.000 1.215 159 S CB 0.882 63.983 63.200 -0.165 0.000 1.085 159 S HN 0.276 nan 8.310 nan 0.000 0.466 160 V N 5.063 124.848 119.914 -0.216 0.000 2.540 160 V HA 0.017 4.137 4.120 0.000 0.000 0.297 160 V C 0.677 176.593 176.094 -0.296 0.000 1.024 160 V CA 0.028 62.193 62.300 -0.226 0.000 1.105 160 V CB -0.247 31.506 31.823 -0.116 0.000 0.938 160 V HN 0.662 nan 8.190 nan 0.000 0.482 161 H N 3.042 122.012 119.070 -0.167 0.000 2.764 161 H HA 0.242 4.799 4.556 0.000 0.000 0.341 161 H C 0.313 175.291 175.328 -0.584 0.000 1.072 161 H CA 0.130 55.934 56.048 -0.407 0.000 1.444 161 H CB 0.834 30.334 29.762 -0.437 0.000 1.458 161 H HN 0.625 nan 8.280 nan 0.000 0.572 162 T N 4.492 118.743 114.554 -0.506 0.000 2.823 162 T HA 0.453 4.803 4.350 0.000 0.000 0.279 162 T C -0.644 173.689 174.700 -0.611 0.000 0.998 162 T CA -0.534 61.298 62.100 -0.447 0.000 0.994 162 T CB 0.693 69.420 68.868 -0.234 0.000 0.960 162 T HN 0.331 nan 8.240 nan 0.000 0.448 163 Y N 0.669 120.907 120.300 -0.105 0.000 2.576 163 Y HA 0.558 5.108 4.550 0.000 0.000 0.346 163 Y C 0.154 175.959 175.900 -0.158 0.000 1.018 163 Y CA -1.373 56.664 58.100 -0.105 0.000 1.050 163 Y CB 1.716 40.111 38.460 -0.108 0.000 1.280 163 Y HN 0.414 nan 8.280 nan 0.000 0.474 164 K N 2.059 122.516 120.400 0.095 0.000 2.213 164 K HA 0.221 4.541 4.320 0.000 0.000 0.270 164 K C -0.795 175.886 176.600 0.134 0.000 1.002 164 K CA -0.528 55.790 56.287 0.051 0.000 0.868 164 K CB 0.634 33.176 32.500 0.071 0.000 1.093 164 K HN 0.579 nan 8.250 nan 0.000 0.454 165 W N 2.448 123.788 121.300 0.066 0.000 2.187 165 W HA -0.070 4.590 4.660 0.000 0.000 0.348 165 W C 0.769 177.299 176.519 0.018 0.000 1.282 165 W CA -0.125 57.241 57.345 0.035 0.000 1.271 165 W CB 0.347 29.823 29.460 0.027 0.000 1.170 165 W HN 0.664 nan 8.180 nan 0.000 0.583 166 S N 1.137 116.989 115.700 0.254 0.000 2.579 166 S HA 0.155 4.626 4.470 0.000 0.000 0.275 166 S C -0.217 174.441 174.600 0.095 0.000 1.345 166 S CA -0.563 57.712 58.200 0.124 0.000 1.031 166 S CB 1.187 64.429 63.200 0.071 0.000 0.892 166 S HN 0.390 nan 8.310 nan 0.000 0.529 167 E N 0.677 120.914 120.200 0.061 0.000 2.331 167 E HA 0.145 4.495 4.350 0.000 0.000 0.272 167 E C 0.469 177.072 176.600 0.006 0.000 1.036 167 E CA -0.192 56.232 56.400 0.040 0.000 0.864 167 E CB 0.670 30.393 29.700 0.038 0.000 1.035 167 E HN 0.844 nan 8.360 nan 0.000 0.408 168 D N 2.073 122.465 120.400 -0.013 0.000 2.449 168 D HA 0.032 4.672 4.640 0.000 0.000 0.210 168 D C 0.683 176.969 176.300 -0.023 0.000 1.094 168 D CA -0.102 53.879 54.000 -0.033 0.000 0.846 168 D CB 0.339 41.097 40.800 -0.069 0.000 1.003 168 D HN 0.421 nan 8.370 nan 0.000 0.504 169 G N 0.000 108.792 108.800 -0.013 0.000 5.446 169 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 169 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 169 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 169 G HN 0.000 nan 8.290 nan 0.000 0.925