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 2iwr_1_A DATA FIRST_RESID 64 DATA SEQUENCE SMRSIPELRL GVLGDARSGK SSLIHRFLTG SYQVLEKTES EQYKKEMLVD DATA SEQUENCE GQTHLVLIRE EAGAPDAKFS GWADAVIFVF SLEDENSFQA VSRLHGQLSS DATA SEQUENCE LRGEGRGGLA LALVGTQDRI SASSPRVVGD ARARALXADM KRCSYYETXA DATA SEQUENCE TYGLNVDRVF QEVAQKVVTL RKQQQL 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 64 S HA 0.000 nan 4.470 nan 0.000 0.327 64 S C 0.000 174.595 174.600 -0.008 0.000 1.055 64 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 64 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 65 M N 1.144 120.739 119.600 -0.009 0.000 2.235 65 M HA 0.433 4.610 4.480 -0.505 0.000 0.351 65 M C -0.562 175.729 176.300 -0.015 0.000 1.178 65 M CA -0.002 55.291 55.300 -0.011 0.000 1.143 65 M CB 0.549 33.143 32.600 -0.011 0.000 1.530 65 M HN 0.656 nan 8.290 nan 0.000 0.461 66 R N 2.194 122.682 120.500 -0.019 0.000 2.534 66 R HA 0.340 4.377 4.340 -0.505 0.000 0.301 66 R C -0.391 175.888 176.300 -0.035 0.000 0.961 66 R CA -0.663 55.422 56.100 -0.026 0.000 0.871 66 R CB 1.812 32.096 30.300 -0.026 0.000 1.170 66 R HN 0.872 nan 8.270 nan 0.000 0.446 67 S N 2.833 118.509 115.700 -0.040 0.000 2.558 67 S HA 0.098 4.265 4.470 -0.505 0.000 0.288 67 S C 0.424 174.977 174.600 -0.079 0.000 1.318 67 S CA -0.204 57.967 58.200 -0.049 0.000 1.056 67 S CB 0.286 63.458 63.200 -0.047 0.000 0.853 67 S HN 0.475 nan 8.310 nan 0.000 0.505 68 I N 4.141 124.665 120.570 -0.077 0.000 2.306 68 I HA 0.317 4.184 4.170 -0.505 0.000 0.288 68 I C -2.162 173.885 176.117 -0.117 0.000 1.036 68 I CA -2.351 58.880 61.300 -0.114 0.000 1.221 68 I CB 1.044 39.005 38.000 -0.065 0.000 1.385 68 I HN 0.506 nan 8.210 nan 0.000 0.472 69 P HA 0.176 nan 4.420 nan 0.000 0.272 69 P C -0.781 176.522 177.300 0.005 0.000 1.223 69 P CA -0.326 62.715 63.100 -0.098 0.000 0.784 69 P CB 0.602 32.237 31.700 -0.109 0.000 0.923 70 E N 1.136 121.354 120.200 0.029 0.000 2.204 70 E HA 0.497 4.544 4.350 -0.505 0.000 0.276 70 E C -0.671 175.940 176.600 0.018 0.000 0.974 70 E CA -0.644 55.776 56.400 0.033 0.000 0.815 70 E CB 0.977 30.676 29.700 -0.001 0.000 1.119 70 E HN 0.323 nan 8.360 nan 0.000 0.393 71 L N 2.637 123.864 121.223 0.006 0.000 2.385 71 L HA 0.513 4.550 4.340 -0.505 0.000 0.273 71 L C -0.262 176.517 176.870 -0.152 0.000 0.990 71 L CA -0.725 54.074 54.840 -0.069 0.000 0.821 71 L CB 1.824 43.866 42.059 -0.029 0.000 1.279 71 L HN 0.303 nan 8.230 nan 0.000 0.412 72 R N 3.287 123.575 120.500 -0.353 0.000 2.246 72 R HA 0.559 4.596 4.340 -0.505 0.000 0.332 72 R C -1.373 174.636 176.300 -0.484 0.000 0.974 72 R CA -0.805 54.879 56.100 -0.693 0.000 0.837 72 R CB 1.255 30.613 30.300 -1.571 0.000 1.145 72 R HN 0.290 nan 8.270 nan 0.000 0.467 73 L N 2.444 123.602 121.223 -0.108 0.000 2.280 73 L HA 0.443 4.480 4.340 -0.505 0.000 0.287 73 L C 0.659 177.707 176.870 0.297 0.000 1.023 73 L CA -0.132 54.749 54.840 0.069 0.000 0.819 73 L CB 1.711 43.856 42.059 0.143 0.000 1.212 73 L HN 0.648 nan 8.230 nan 0.000 0.420 74 G N 2.662 111.604 108.800 0.238 0.000 2.412 74 G HA2 0.641 4.298 3.960 -0.505 0.000 0.318 74 G HA3 0.641 4.298 3.960 -0.505 0.000 0.318 74 G C -1.196 173.910 174.900 0.343 0.000 1.146 74 G CA -0.386 44.962 45.100 0.413 0.000 0.882 74 G HN 0.319 nan 8.290 nan 0.000 0.501 75 V N 1.725 121.861 119.914 0.369 0.000 2.577 75 V HA 0.519 4.336 4.120 -0.505 0.000 0.303 75 V C -0.260 175.845 176.094 0.018 0.000 1.042 75 V CA -0.559 61.823 62.300 0.137 0.000 0.872 75 V CB 1.435 33.356 31.823 0.163 0.000 0.998 75 V HN 0.611 nan 8.190 nan 0.000 0.423 76 L N 3.572 124.731 121.223 -0.107 0.000 2.370 76 L HA 1.056 5.093 4.340 -0.505 0.000 0.266 76 L C 0.358 177.250 176.870 0.036 0.000 1.002 76 L CA -0.403 54.362 54.840 -0.123 0.000 0.818 76 L CB 2.382 44.290 42.059 -0.252 0.000 1.325 76 L HN 0.901 nan 8.230 nan 0.000 0.418 77 G N 0.583 109.426 108.800 0.073 0.000 2.340 77 G HA2 0.262 3.919 3.960 -0.505 0.000 0.300 77 G HA3 0.262 3.919 3.960 -0.505 0.000 0.300 77 G C -1.965 172.994 174.900 0.098 0.000 1.488 77 G CA -0.722 44.464 45.100 0.143 0.000 0.878 77 G HN 0.619 nan 8.290 nan 0.000 0.618 78 D N -0.173 120.296 120.400 0.116 0.000 2.414 78 D HA 0.569 4.906 4.640 -0.505 0.000 0.259 78 D C 1.658 178.002 176.300 0.072 0.000 1.269 78 D CA 0.332 54.381 54.000 0.083 0.000 1.028 78 D CB 0.742 41.593 40.800 0.085 0.000 1.093 78 D HN 0.901 nan 8.370 nan 0.000 0.545 79 A N -0.316 122.536 122.820 0.054 0.000 1.969 79 A HA -0.143 3.874 4.320 -0.505 0.000 0.218 79 A C 2.209 179.823 177.584 0.050 0.000 1.169 79 A CA 1.436 53.499 52.037 0.042 0.000 0.635 79 A CB -0.657 18.360 19.000 0.029 0.000 0.810 79 A HN 0.594 nan 8.150 nan 0.000 0.445 80 R N 0.380 120.919 120.500 0.065 0.000 2.276 80 R HA -0.057 3.980 4.340 -0.505 0.000 0.203 80 R C 2.168 178.519 176.300 0.085 0.000 1.017 80 R CA 1.087 57.229 56.100 0.070 0.000 1.010 80 R CB -0.185 30.162 30.300 0.078 0.000 0.900 80 R HN 0.683 nan 8.270 nan 0.000 0.469 81 S N -0.846 114.915 115.700 0.102 0.000 2.400 81 S HA -0.072 4.096 4.470 -0.505 0.000 0.232 81 S C 1.551 176.194 174.600 0.072 0.000 1.025 81 S CA 1.087 59.358 58.200 0.117 0.000 0.993 81 S CB -0.281 63.006 63.200 0.145 0.000 0.808 81 S HN 0.515 nan 8.310 nan 0.000 0.478 82 G N 1.962 110.803 108.800 0.068 0.000 2.157 82 G HA2 -0.352 3.305 3.960 -0.505 0.000 0.248 82 G HA3 -0.352 3.305 3.960 -0.505 0.000 0.248 82 G C 0.712 175.659 174.900 0.078 0.000 0.979 82 G CA 0.619 45.760 45.100 0.068 0.000 0.650 82 G HN 0.818 nan 8.290 nan 0.000 0.529 83 K N 0.141 120.590 120.400 0.081 0.000 2.103 83 K HA 0.005 4.022 4.320 -0.505 0.000 0.207 83 K C 2.267 178.932 176.600 0.109 0.000 1.048 83 K CA 1.996 58.341 56.287 0.097 0.000 0.930 83 K CB -0.379 32.178 32.500 0.095 0.000 0.716 83 K HN 0.279 nan 8.250 nan 0.000 0.444 84 S N 1.087 116.836 115.700 0.082 0.000 2.371 84 S HA -0.048 4.119 4.470 -0.505 0.000 0.224 84 S C 2.071 176.712 174.600 0.068 0.000 1.029 84 S CA 1.183 59.429 58.200 0.077 0.000 0.978 84 S CB -0.138 63.089 63.200 0.045 0.000 0.833 84 S HN 0.366 nan 8.310 nan 0.000 0.466 85 S N 1.856 117.581 115.700 0.041 0.000 2.382 85 S HA -0.030 4.137 4.470 -0.505 0.000 0.228 85 S C 1.794 176.477 174.600 0.139 0.000 1.027 85 S CA 0.782 59.004 58.200 0.036 0.000 0.991 85 S CB -0.414 62.803 63.200 0.028 0.000 0.823 85 S HN 0.331 nan 8.310 nan 0.000 0.469 86 L N 1.968 123.282 121.223 0.152 0.000 1.994 86 L HA -0.008 4.029 4.340 -0.505 0.000 0.208 86 L C 1.923 178.922 176.870 0.215 0.000 1.071 86 L CA 1.632 56.590 54.840 0.197 0.000 0.745 86 L CB -0.596 41.576 42.059 0.188 0.000 0.892 86 L HN 0.263 nan 8.230 nan 0.000 0.431 87 I N -1.106 119.572 120.570 0.180 0.000 2.179 87 I HA -0.354 3.513 4.170 -0.505 0.000 0.242 87 I C 2.535 178.568 176.117 -0.138 0.000 1.088 87 I CA 1.714 63.033 61.300 0.032 0.000 1.357 87 I CB -0.512 37.515 38.000 0.045 0.000 1.051 87 I HN 0.431 nan 8.210 nan 0.000 0.409 88 H N 0.788 119.756 119.070 -0.171 0.000 2.352 88 H HA -0.226 4.140 4.556 -0.317 0.000 0.299 88 H C 2.276 177.515 175.328 -0.148 0.000 1.097 88 H CA 1.917 57.833 56.048 -0.220 0.000 1.311 88 H CB 0.056 29.735 29.762 -0.139 0.000 1.377 88 H HN 0.037 nan 8.280 nan 0.000 0.504 89 R N -0.296 120.237 120.500 0.055 0.000 2.075 89 R HA -0.112 3.925 4.340 -0.505 0.000 0.232 89 R C 2.065 178.347 176.300 -0.030 0.000 1.126 89 R CA 1.657 57.790 56.100 0.056 0.000 0.963 89 R CB -1.159 29.241 30.300 0.167 0.000 0.858 89 R HN 0.399 nan 8.270 nan 0.000 0.435 90 F N 0.576 120.400 119.950 -0.211 0.000 2.126 90 F HA -0.091 4.181 4.527 -0.424 0.000 0.299 90 F C 1.585 177.175 175.800 -0.351 0.000 1.096 90 F CA 1.596 59.399 58.000 -0.329 0.000 1.255 90 F CB -0.348 38.207 39.000 -0.741 0.000 0.997 90 F HN 0.050 nan 8.300 nan 0.000 0.479 91 L N -0.483 120.390 121.223 -0.584 0.000 2.109 91 L HA -0.139 3.898 4.340 -0.505 0.000 0.207 91 L C 2.360 178.930 176.870 -0.500 0.000 1.086 91 L CA 1.815 56.264 54.840 -0.650 0.000 0.760 91 L CB -0.884 40.806 42.059 -0.614 0.000 0.910 91 L HN 0.364 nan 8.230 nan 0.000 0.437 92 T N -5.340 108.944 114.554 -0.449 0.000 2.969 92 T HA 0.272 4.319 4.350 -0.505 0.000 0.250 92 T C 1.477 176.058 174.700 -0.198 0.000 1.021 92 T CA 0.501 62.401 62.100 -0.334 0.000 1.003 92 T CB 0.892 69.498 68.868 -0.437 0.000 1.040 92 T HN 0.371 nan 8.240 nan 0.000 0.492 93 G N 1.586 110.288 108.800 -0.164 0.000 2.179 93 G HA2 -0.229 3.429 3.960 -0.505 0.000 0.260 93 G HA3 -0.229 3.429 3.960 -0.505 0.000 0.260 93 G C 0.186 175.089 174.900 0.005 0.000 0.977 93 G CA 0.419 45.480 45.100 -0.065 0.000 0.641 93 G HN 1.472 nan 8.290 nan 0.000 0.533 94 S N -1.060 114.652 115.700 0.020 0.000 2.566 94 S HA 0.700 4.867 4.470 -0.505 0.000 0.298 94 S C -0.717 174.007 174.600 0.208 0.000 1.083 94 S CA -0.975 57.290 58.200 0.108 0.000 0.978 94 S CB 2.539 65.797 63.200 0.097 0.000 1.073 94 S HN 1.108 nan 8.310 nan 0.000 0.491 95 Y N 2.018 122.351 120.300 0.054 0.000 2.327 95 Y HA 0.539 4.777 4.550 -0.520 0.000 0.336 95 Y C -0.358 175.542 175.900 -0.001 0.000 1.035 95 Y CA -0.238 57.876 58.100 0.022 0.000 1.165 95 Y CB 0.876 39.303 38.460 -0.055 0.000 1.181 95 Y HN 0.662 nan 8.280 nan 0.000 0.494 96 Q N 4.688 124.085 119.800 -0.673 0.000 2.372 96 Q HA 0.389 4.426 4.340 -0.505 0.000 0.273 96 Q C -1.255 174.218 176.000 -0.880 0.000 1.078 96 Q CA -1.024 54.367 55.803 -0.686 0.000 0.806 96 Q CB 2.525 30.933 28.738 -0.550 0.000 1.332 96 Q HN 0.549 nan 8.270 nan 0.000 0.435 97 V N 3.759 123.292 119.914 -0.636 0.000 2.439 97 V HA 0.316 4.133 4.120 -0.505 0.000 0.271 97 V C 0.093 176.036 176.094 -0.251 0.000 1.040 97 V CA 0.043 62.106 62.300 -0.395 0.000 1.002 97 V CB 0.052 31.763 31.823 -0.185 0.000 1.000 97 V HN 0.498 nan 8.190 nan 0.000 0.477 98 L N 4.289 125.399 121.223 -0.188 0.000 2.431 98 L HA 0.517 4.554 4.340 -0.505 0.000 0.266 98 L C 0.289 177.127 176.870 -0.054 0.000 0.978 98 L CA -0.515 54.250 54.840 -0.125 0.000 0.822 98 L CB 2.571 44.545 42.059 -0.142 0.000 1.310 98 L HN 0.409 nan 8.230 nan 0.000 0.409 99 E N 1.045 121.224 120.200 -0.035 0.000 2.415 99 E HA 0.167 4.214 4.350 -0.505 0.000 0.197 99 E C 0.230 176.831 176.600 0.002 0.000 1.007 99 E CA 0.397 56.792 56.400 -0.008 0.000 0.890 99 E CB 0.601 30.298 29.700 -0.006 0.000 0.891 99 E HN 0.503 nan 8.360 nan 0.000 0.496 100 K N 0.342 120.741 120.400 -0.002 0.000 2.508 100 K HA 0.563 4.580 4.320 -0.505 0.000 0.260 100 K C -0.171 176.449 176.600 0.033 0.000 0.949 100 K CA -0.534 55.763 56.287 0.017 0.000 0.834 100 K CB 0.318 32.823 32.500 0.008 0.000 1.365 100 K HN 0.078 nan 8.250 nan 0.000 0.437 101 T N -0.857 113.747 114.554 0.085 0.000 2.926 101 T HA 0.148 4.195 4.350 -0.505 0.000 0.307 101 T C 0.853 175.633 174.700 0.134 0.000 1.059 101 T CA 0.272 62.470 62.100 0.162 0.000 1.122 101 T CB 0.704 69.772 68.868 0.335 0.000 0.972 101 T HN 0.645 nan 8.240 nan 0.000 0.545 102 E N 1.020 121.324 120.200 0.174 0.000 2.106 102 E HA -0.014 4.033 4.350 -0.505 0.000 0.192 102 E C 0.614 177.254 176.600 0.067 0.000 0.984 102 E CA 0.749 57.213 56.400 0.106 0.000 0.806 102 E CB 0.173 29.943 29.700 0.118 0.000 0.750 102 E HN 0.586 nan 8.360 nan 0.000 0.458 103 S N -0.868 114.872 115.700 0.067 0.000 2.638 103 S HA 0.323 4.490 4.470 -0.505 0.000 0.298 103 S C 0.943 175.404 174.600 -0.232 0.000 1.111 103 S CA -0.003 58.084 58.200 -0.189 0.000 1.027 103 S CB 1.666 64.587 63.200 -0.466 0.000 1.064 103 S HN 0.352 nan 8.310 nan 0.000 0.525 104 E N 0.635 120.698 120.200 -0.228 0.000 2.072 104 E HA 0.003 4.050 4.350 -0.505 0.000 0.190 104 E C 0.714 177.207 176.600 -0.180 0.000 0.982 104 E CA 1.074 57.381 56.400 -0.154 0.000 0.803 104 E CB -0.074 29.550 29.700 -0.127 0.000 0.755 104 E HN 0.588 nan 8.360 nan 0.000 0.453 105 Q N -1.934 117.674 119.800 -0.321 0.000 2.389 105 Q HA 0.590 4.628 4.340 -0.505 0.000 0.277 105 Q C -1.824 173.939 176.000 -0.395 0.000 1.082 105 Q CA -0.739 54.942 55.803 -0.203 0.000 0.810 105 Q CB 2.062 30.735 28.738 -0.109 0.000 1.374 105 Q HN 0.471 nan 8.270 nan 0.000 0.422 106 Y N -0.812 119.526 120.300 0.062 0.000 2.602 106 Y HA 0.545 4.875 4.550 -0.367 0.000 0.342 106 Y C -0.334 175.612 175.900 0.076 0.000 1.029 106 Y CA -0.630 57.499 58.100 0.048 0.000 1.080 106 Y CB 2.011 40.489 38.460 0.029 0.000 1.284 106 Y HN 0.435 nan 8.280 nan 0.000 0.485 107 K N 0.469 121.000 120.400 0.219 0.000 2.469 107 K HA 0.818 4.835 4.320 -0.505 0.000 0.254 107 K C -1.738 174.924 176.600 0.102 0.000 0.939 107 K CA -1.253 55.127 56.287 0.155 0.000 0.812 107 K CB 2.469 35.035 32.500 0.110 0.000 1.301 107 K HN 0.789 nan 8.250 nan 0.000 0.433 108 K N 0.929 121.381 120.400 0.087 0.000 2.550 108 K HA 0.241 4.258 4.320 -0.505 0.000 0.252 108 K C -1.224 175.409 176.600 0.054 0.000 0.943 108 K CA -0.272 56.029 56.287 0.023 0.000 0.806 108 K CB 2.205 34.670 32.500 -0.058 0.000 1.289 108 K HN 0.852 nan 8.250 nan 0.000 0.435 109 E N 4.367 124.583 120.200 0.027 0.000 2.316 109 E HA 0.232 4.279 4.350 -0.505 0.000 0.275 109 E C -0.498 176.134 176.600 0.055 0.000 1.029 109 E CA 0.140 56.568 56.400 0.047 0.000 0.871 109 E CB 1.095 30.810 29.700 0.025 0.000 1.022 109 E HN 0.380 nan 8.360 nan 0.000 0.418 110 M N 2.542 122.202 119.600 0.100 0.000 2.550 110 M HA 0.348 4.525 4.480 -0.505 0.000 0.292 110 M C -0.842 175.533 176.300 0.125 0.000 1.221 110 M CA -0.804 54.562 55.300 0.110 0.000 0.873 110 M CB 1.842 34.536 32.600 0.158 0.000 1.727 110 M HN 0.238 nan 8.290 nan 0.000 0.459 111 L N 2.426 123.709 121.223 0.100 0.000 2.360 111 L HA 0.444 4.481 4.340 -0.505 0.000 0.276 111 L C -0.839 176.089 176.870 0.095 0.000 1.121 111 L CA -0.612 54.291 54.840 0.105 0.000 0.845 111 L CB 0.689 42.791 42.059 0.071 0.000 1.143 111 L HN 0.412 nan 8.230 nan 0.000 0.452 112 V N 2.619 122.599 119.914 0.111 0.000 2.409 112 V HA 0.165 3.982 4.120 -0.505 0.000 0.290 112 V C 0.036 176.151 176.094 0.036 0.000 1.017 112 V CA -0.503 61.800 62.300 0.006 0.000 0.841 112 V CB 1.301 32.995 31.823 -0.216 0.000 1.003 112 V HN 0.839 nan 8.190 nan 0.000 0.426 113 D N 4.266 124.681 120.400 0.025 0.000 2.708 113 D HA -0.192 4.145 4.640 -0.505 0.000 0.236 113 D C 1.318 177.649 176.300 0.052 0.000 1.146 113 D CA 2.133 56.154 54.000 0.034 0.000 0.662 113 D CB -1.027 39.788 40.800 0.025 0.000 1.059 113 D HN 1.541 nan 8.370 nan 0.000 0.428 114 G N -0.528 108.307 108.800 0.057 0.000 2.162 114 G HA2 -0.352 3.305 3.960 -0.505 0.000 0.260 114 G HA3 -0.352 3.305 3.960 -0.505 0.000 0.260 114 G C 0.084 175.024 174.900 0.067 0.000 0.976 114 G CA 0.643 45.775 45.100 0.055 0.000 0.655 114 G HN 0.718 nan 8.290 nan 0.000 0.533 115 Q N 0.530 120.396 119.800 0.110 0.000 2.340 115 Q HA 0.559 4.596 4.340 -0.505 0.000 0.268 115 Q C -0.254 175.844 176.000 0.164 0.000 1.031 115 Q CA -0.445 55.424 55.803 0.111 0.000 0.804 115 Q CB 1.165 29.980 28.738 0.129 0.000 1.286 115 Q HN 0.168 nan 8.270 nan 0.000 0.448 116 T N 3.796 118.380 114.554 0.049 0.000 2.853 116 T HA 0.152 4.199 4.350 -0.505 0.000 0.298 116 T C -0.863 173.800 174.700 -0.061 0.000 0.978 116 T CA 0.336 62.464 62.100 0.046 0.000 1.152 116 T CB 0.013 68.880 68.868 -0.000 0.000 0.914 116 T HN 0.434 nan 8.240 nan 0.000 0.539 117 H N 0.988 120.072 119.070 0.022 0.000 2.679 117 H HA 0.581 4.833 4.556 -0.507 0.000 0.367 117 H C -0.665 174.681 175.328 0.029 0.000 1.162 117 H CA -0.951 55.110 56.048 0.021 0.000 1.181 117 H CB 1.184 30.959 29.762 0.022 0.000 1.693 117 H HN 0.345 nan 8.280 nan 0.000 0.538 118 L N 2.784 124.081 121.223 0.123 0.000 2.255 118 L HA 0.371 4.408 4.340 -0.505 0.000 0.289 118 L C -1.184 175.757 176.870 0.118 0.000 1.046 118 L CA -0.406 54.492 54.840 0.097 0.000 0.816 118 L CB 0.322 42.417 42.059 0.059 0.000 1.197 118 L HN 0.411 nan 8.230 nan 0.000 0.427 119 V N 6.826 126.820 119.914 0.134 0.000 2.383 119 V HA 0.348 4.165 4.120 -0.505 0.000 0.275 119 V C 0.263 176.457 176.094 0.166 0.000 1.036 119 V CA -0.495 61.891 62.300 0.142 0.000 0.889 119 V CB 1.196 33.127 31.823 0.179 0.000 0.985 119 V HN 0.568 nan 8.190 nan 0.000 0.459 120 L N 6.561 127.886 121.223 0.171 0.000 2.309 120 L HA 0.640 4.677 4.340 -0.505 0.000 0.282 120 L C -0.509 176.580 176.870 0.366 0.000 1.036 120 L CA -0.338 54.664 54.840 0.271 0.000 0.806 120 L CB 1.504 43.760 42.059 0.328 0.000 1.220 120 L HN 0.468 nan 8.230 nan 0.000 0.429 121 I N 2.412 123.219 120.570 0.395 0.000 2.499 121 I HA 0.643 4.510 4.170 -0.505 0.000 0.288 121 I C -0.060 176.288 176.117 0.386 0.000 1.048 121 I CA -0.429 61.120 61.300 0.416 0.000 1.062 121 I CB 1.925 40.134 38.000 0.348 0.000 1.238 121 I HN 0.720 nan 8.210 nan 0.000 0.426 122 R N 4.482 125.201 120.500 0.365 0.000 2.533 122 R HA 0.590 4.627 4.340 -0.505 0.000 0.288 122 R C -0.807 175.658 176.300 0.275 0.000 1.039 122 R CA -0.898 55.330 56.100 0.213 0.000 0.909 122 R CB 1.474 31.737 30.300 -0.061 0.000 1.195 122 R HN 0.806 nan 8.270 nan 0.000 0.438 123 E N 1.433 121.750 120.200 0.194 0.000 2.283 123 E HA 0.434 4.481 4.350 -0.505 0.000 0.267 123 E C -0.845 175.754 176.600 -0.002 0.000 1.045 123 E CA -0.680 55.792 56.400 0.120 0.000 0.884 123 E CB 1.299 31.062 29.700 0.105 0.000 1.106 123 E HN 0.531 nan 8.360 nan 0.000 0.408 124 E N 1.112 121.219 120.200 -0.155 0.000 2.191 124 E HA 0.237 4.284 4.350 -0.505 0.000 0.278 124 E C 0.324 176.841 176.600 -0.138 0.000 0.972 124 E CA -0.357 55.895 56.400 -0.246 0.000 0.804 124 E CB 1.827 31.208 29.700 -0.532 0.000 1.110 124 E HN 0.707 nan 8.360 nan 0.000 0.394 125 A N 2.636 125.397 122.820 -0.098 0.000 1.940 125 A HA -0.029 3.988 4.320 -0.505 0.000 0.219 125 A C 1.136 178.688 177.584 -0.054 0.000 1.176 125 A CA 2.053 54.056 52.037 -0.056 0.000 0.631 125 A CB -0.064 18.909 19.000 -0.045 0.000 0.814 125 A HN 0.680 nan 8.150 nan 0.000 0.446 126 G N -2.534 106.217 108.800 -0.082 0.000 3.255 126 G HA2 0.505 4.162 3.960 -0.505 0.000 0.161 126 G HA3 0.505 4.162 3.960 -0.505 0.000 0.161 126 G C -0.068 174.780 174.900 -0.086 0.000 1.173 126 G CA 0.079 45.144 45.100 -0.058 0.000 1.106 126 G HN 0.909 nan 8.290 nan 0.000 0.650 127 A N 2.056 124.839 122.820 -0.062 0.000 2.540 127 A HA 0.557 4.574 4.320 -0.505 0.000 0.239 127 A C -1.705 175.808 177.584 -0.119 0.000 1.061 127 A CA -0.390 51.611 52.037 -0.060 0.000 0.758 127 A CB -0.492 18.491 19.000 -0.028 0.000 0.991 127 A HN 0.381 nan 8.150 nan 0.000 0.502 128 P HA 0.215 nan 4.420 nan 0.000 0.272 128 P C -1.010 176.261 177.300 -0.050 0.000 1.223 128 P CA -0.125 62.851 63.100 -0.208 0.000 0.784 128 P CB 0.824 32.460 31.700 -0.108 0.000 0.923 129 D N 0.268 120.663 120.400 -0.008 0.000 2.442 129 D HA 0.370 4.707 4.640 -0.505 0.000 0.254 129 D C 1.187 177.560 176.300 0.121 0.000 1.069 129 D CA -0.971 53.058 54.000 0.047 0.000 1.017 129 D CB 0.245 41.056 40.800 0.019 0.000 1.172 129 D HN 0.242 nan 8.370 nan 0.000 0.561 130 A N 0.081 122.952 122.820 0.086 0.000 1.908 130 A HA -0.059 3.958 4.320 -0.505 0.000 0.218 130 A C 2.255 179.909 177.584 0.117 0.000 1.181 130 A CA 3.216 55.308 52.037 0.092 0.000 0.627 130 A CB -1.544 17.491 19.000 0.059 0.000 0.818 130 A HN 0.751 nan 8.150 nan 0.000 0.445 131 K N -0.995 119.468 120.400 0.105 0.000 2.026 131 K HA -0.130 3.887 4.320 -0.505 0.000 0.208 131 K C 1.964 178.664 176.600 0.166 0.000 1.048 131 K CA 1.742 58.091 56.287 0.103 0.000 0.929 131 K CB -1.341 31.187 32.500 0.047 0.000 0.713 131 K HN 0.595 nan 8.250 nan 0.000 0.439 132 F N 2.226 122.189 119.950 0.022 0.000 2.126 132 F HA -0.237 3.983 4.527 -0.511 0.000 0.299 132 F C 2.724 178.632 175.800 0.180 0.000 1.096 132 F CA 2.633 60.673 58.000 0.067 0.000 1.255 132 F CB -0.227 38.776 39.000 0.004 0.000 0.997 132 F HN 0.308 nan 8.300 nan 0.000 0.479 133 S N -0.581 115.300 115.700 0.301 0.000 2.423 133 S HA -0.035 4.132 4.470 -0.505 0.000 0.231 133 S C 2.106 176.761 174.600 0.092 0.000 1.014 133 S CA 0.972 59.288 58.200 0.193 0.000 0.965 133 S CB -1.103 62.207 63.200 0.183 0.000 0.785 133 S HN 0.422 nan 8.310 nan 0.000 0.495 134 G N -1.046 107.821 108.800 0.111 0.000 3.042 134 G HA2 0.170 3.827 3.960 -0.505 0.000 0.212 134 G HA3 0.170 3.827 3.960 -0.505 0.000 0.212 134 G C 0.849 175.811 174.900 0.104 0.000 1.166 134 G CA 0.048 45.199 45.100 0.085 0.000 0.767 134 G HN 0.636 nan 8.290 nan 0.000 0.546 135 W N 1.144 122.376 121.300 -0.114 0.000 2.699 135 W HA 0.601 4.952 4.660 -0.515 0.000 0.267 135 W C 1.214 177.621 176.519 -0.186 0.000 1.182 135 W CA 0.487 57.752 57.345 -0.132 0.000 1.453 135 W CB 0.228 29.605 29.460 -0.138 0.000 1.054 135 W HN 0.129 nan 8.180 nan 0.000 0.595 136 A N 1.903 124.635 122.820 -0.148 0.000 2.488 136 A HA 0.076 4.093 4.320 -0.505 0.000 0.249 136 A C 0.782 178.163 177.584 -0.338 0.000 1.083 136 A CA 0.563 52.366 52.037 -0.391 0.000 0.768 136 A CB 0.108 18.889 19.000 -0.365 0.000 1.017 136 A HN 0.377 nan 8.150 nan 0.000 0.496 137 D N 0.838 121.004 120.400 -0.391 0.000 2.271 137 D HA 0.279 4.616 4.640 -0.505 0.000 0.206 137 D C 0.668 176.885 176.300 -0.140 0.000 0.967 137 D CA 1.711 55.572 54.000 -0.233 0.000 0.867 137 D CB 0.304 40.965 40.800 -0.233 0.000 0.960 137 D HN 0.715 nan 8.370 nan 0.000 0.509 138 A N -0.056 122.681 122.820 -0.138 0.000 2.594 138 A HA 0.596 4.613 4.320 -0.505 0.000 0.295 138 A C -1.336 176.224 177.584 -0.040 0.000 1.071 138 A CA -0.540 51.463 52.037 -0.057 0.000 0.685 138 A CB 1.895 20.866 19.000 -0.049 0.000 1.285 138 A HN -0.113 nan 8.150 nan 0.000 0.405 139 V N 1.654 121.575 119.914 0.012 0.000 2.638 139 V HA 0.462 4.279 4.120 -0.505 0.000 0.306 139 V C -0.747 175.323 176.094 -0.040 0.000 1.052 139 V CA -0.215 62.069 62.300 -0.026 0.000 0.885 139 V CB 1.758 33.536 31.823 -0.075 0.000 0.999 139 V HN 0.728 nan 8.190 nan 0.000 0.424 140 I N 4.628 125.139 120.570 -0.098 0.000 2.312 140 I HA 0.447 4.314 4.170 -0.505 0.000 0.290 140 I C -0.901 175.154 176.117 -0.103 0.000 1.008 140 I CA -0.104 61.160 61.300 -0.059 0.000 1.226 140 I CB 0.994 38.900 38.000 -0.157 0.000 1.371 140 I HN 0.408 nan 8.210 nan 0.000 0.468 141 F N 5.785 125.817 119.950 0.137 0.000 2.421 141 F HA 0.570 4.796 4.527 -0.501 0.000 0.337 141 F C 0.087 176.008 175.800 0.201 0.000 1.105 141 F CA -0.657 57.446 58.000 0.172 0.000 1.049 141 F CB 1.600 40.710 39.000 0.183 0.000 1.139 141 F HN 0.018 nan 8.300 nan 0.000 0.479 142 V N 4.282 124.415 119.914 0.365 0.000 2.735 142 V HA 0.612 4.429 4.120 -0.505 0.000 0.310 142 V C -0.712 175.607 176.094 0.375 0.000 1.061 142 V CA -1.020 61.443 62.300 0.271 0.000 0.913 142 V CB 1.789 33.691 31.823 0.132 0.000 1.005 142 V HN 0.611 nan 8.190 nan 0.000 0.428 143 F N 0.841 120.909 119.950 0.197 0.000 2.645 143 F HA 0.811 5.038 4.527 -0.500 0.000 0.310 143 F C -0.292 175.602 175.800 0.158 0.000 1.102 143 F CA -0.987 57.129 58.000 0.193 0.000 0.952 143 F CB 1.855 41.018 39.000 0.272 0.000 1.326 143 F HN 0.387 nan 8.300 nan 0.000 0.456 144 S N 1.895 117.704 115.700 0.182 0.000 2.513 144 S HA 0.368 4.535 4.470 -0.505 0.000 0.276 144 S C 0.740 175.425 174.600 0.142 0.000 1.254 144 S CA -0.687 57.545 58.200 0.053 0.000 1.053 144 S CB 0.563 63.823 63.200 0.099 0.000 0.958 144 S HN 0.802 nan 8.310 nan 0.000 0.491 145 L N 3.510 124.720 121.223 -0.021 0.000 2.362 145 L HA -0.033 4.005 4.340 -0.505 0.000 0.219 145 L C 1.735 178.666 176.870 0.102 0.000 1.134 145 L CA 0.995 55.886 54.840 0.086 0.000 0.807 145 L CB -0.309 41.752 42.059 0.003 0.000 0.927 145 L HN 0.746 nan 8.230 nan 0.000 0.447 146 E N -1.918 118.332 120.200 0.083 0.000 2.451 146 E HA 0.088 4.135 4.350 -0.505 0.000 0.194 146 E C -0.089 176.563 176.600 0.086 0.000 1.027 146 E CA -0.111 56.330 56.400 0.067 0.000 0.914 146 E CB 0.095 29.821 29.700 0.043 0.000 1.054 146 E HN 0.110 nan 8.360 nan 0.000 0.461 147 D N 0.664 121.145 120.400 0.136 0.000 2.479 147 D HA 0.030 4.367 4.640 -0.505 0.000 0.246 147 D C 0.060 176.467 176.300 0.179 0.000 1.336 147 D CA -0.151 53.932 54.000 0.138 0.000 0.967 147 D CB 1.332 42.213 40.800 0.134 0.000 1.275 147 D HN 0.028 nan 8.370 nan 0.000 0.577 148 E N 3.072 123.350 120.200 0.130 0.000 2.085 148 E HA -0.196 3.851 4.350 -0.505 0.000 0.194 148 E C 1.157 177.851 176.600 0.156 0.000 0.994 148 E CA 1.651 58.137 56.400 0.143 0.000 0.801 148 E CB 0.158 29.913 29.700 0.091 0.000 0.743 148 E HN 0.399 nan 8.360 nan 0.000 0.453 149 N N -0.078 118.690 118.700 0.114 0.000 2.166 149 N HA -0.151 4.286 4.740 -0.505 0.000 0.186 149 N C 1.806 177.382 175.510 0.110 0.000 1.019 149 N CA 1.324 54.428 53.050 0.089 0.000 0.856 149 N CB -0.735 37.793 38.487 0.068 0.000 0.993 149 N HN 0.135 nan 8.380 nan 0.000 0.426 150 S N 0.169 115.969 115.700 0.166 0.000 2.370 150 S HA -0.117 4.050 4.470 -0.505 0.000 0.226 150 S C 1.747 176.499 174.600 0.253 0.000 1.033 150 S CA 0.737 59.071 58.200 0.224 0.000 1.011 150 S CB -0.372 63.000 63.200 0.287 0.000 0.852 150 S HN 0.329 nan 8.310 nan 0.000 0.457 151 F N 2.348 122.316 119.950 0.030 0.000 2.134 151 F HA -0.030 4.192 4.527 -0.507 0.000 0.299 151 F C 2.473 178.142 175.800 -0.218 0.000 1.097 151 F CA 1.621 59.430 58.000 -0.319 0.000 1.264 151 F CB -0.629 38.107 39.000 -0.440 0.000 1.001 151 F HN 0.197 nan 8.300 nan 0.000 0.479 152 Q N 0.428 120.141 119.800 -0.146 0.000 2.170 152 Q HA -0.107 3.930 4.340 -0.505 0.000 0.203 152 Q C 2.480 178.380 176.000 -0.166 0.000 0.976 152 Q CA 1.295 56.965 55.803 -0.223 0.000 0.858 152 Q CB -1.031 27.661 28.738 -0.076 0.000 0.907 152 Q HN 0.538 nan 8.270 nan 0.000 0.433 153 A N 0.391 123.175 122.820 -0.061 0.000 1.972 153 A HA -0.121 3.896 4.320 -0.505 0.000 0.219 153 A C 2.426 180.005 177.584 -0.008 0.000 1.169 153 A CA 1.305 53.338 52.037 -0.006 0.000 0.635 153 A CB -0.540 18.495 19.000 0.058 0.000 0.810 153 A HN 0.207 nan 8.150 nan 0.000 0.446 154 V N -0.296 119.578 119.914 -0.066 0.000 2.295 154 V HA -0.236 3.581 4.120 -0.505 0.000 0.246 154 V C 2.782 178.760 176.094 -0.193 0.000 1.049 154 V CA 2.320 64.583 62.300 -0.062 0.000 1.024 154 V CB -0.852 30.878 31.823 -0.155 0.000 0.648 154 V HN 0.571 nan 8.190 nan 0.000 0.447 155 S N -0.677 114.850 115.700 -0.287 0.000 2.374 155 S HA -0.279 3.888 4.470 -0.505 0.000 0.227 155 S C 2.114 176.663 174.600 -0.086 0.000 1.037 155 S CA 2.082 60.142 58.200 -0.233 0.000 1.024 155 S CB -0.389 62.654 63.200 -0.262 0.000 0.861 155 S HN 0.553 nan 8.310 nan 0.000 0.456 156 R N 0.692 121.157 120.500 -0.059 0.000 2.066 156 R HA 0.028 4.065 4.340 -0.505 0.000 0.232 156 R C 2.185 178.513 176.300 0.047 0.000 1.131 156 R CA 1.087 57.183 56.100 -0.007 0.000 0.955 156 R CB -0.331 29.965 30.300 -0.007 0.000 0.851 156 R HN 0.337 nan 8.270 nan 0.000 0.432 157 L N -0.231 121.051 121.223 0.098 0.000 2.083 157 L HA -0.217 3.820 4.340 -0.505 0.000 0.209 157 L C 2.801 179.854 176.870 0.305 0.000 1.083 157 L CA 1.465 56.430 54.840 0.208 0.000 0.752 157 L CB -0.726 41.523 42.059 0.317 0.000 0.899 157 L HN 0.415 nan 8.230 nan 0.000 0.433 158 H N 0.161 119.288 119.070 0.094 0.000 2.353 158 H HA -0.135 4.117 4.556 -0.506 0.000 0.300 158 H C 2.032 177.388 175.328 0.048 0.000 1.090 158 H CA 1.656 57.709 56.048 0.009 0.000 1.327 158 H CB 0.106 29.613 29.762 -0.425 0.000 1.383 158 H HN 0.341 nan 8.280 nan 0.000 0.508 159 G N 0.274 109.084 108.800 0.017 0.000 2.440 159 G HA2 -0.270 3.387 3.960 -0.505 0.000 0.218 159 G HA3 -0.270 3.387 3.960 -0.505 0.000 0.218 159 G C 1.705 176.588 174.900 -0.029 0.000 1.154 159 G CA 0.673 45.757 45.100 -0.027 0.000 0.767 159 G HN 0.467 nan 8.290 nan 0.000 0.552 160 Q N -0.689 119.120 119.800 0.015 0.000 2.084 160 Q HA -0.046 3.991 4.340 -0.505 0.000 0.202 160 Q C 2.496 178.517 176.000 0.035 0.000 0.978 160 Q CA 1.120 56.939 55.803 0.026 0.000 0.844 160 Q CB -0.280 28.482 28.738 0.039 0.000 0.898 160 Q HN 0.418 nan 8.270 nan 0.000 0.426 161 L N 0.421 121.681 121.223 0.062 0.000 2.017 161 L HA -0.180 3.857 4.340 -0.505 0.000 0.208 161 L C 2.162 179.042 176.870 0.018 0.000 1.073 161 L CA 1.873 56.771 54.840 0.097 0.000 0.745 161 L CB -0.657 41.521 42.059 0.198 0.000 0.894 161 L HN 0.014 nan 8.230 nan 0.000 0.432 162 S N -0.558 115.082 115.700 -0.100 0.000 2.370 162 S HA -0.190 3.977 4.470 -0.505 0.000 0.226 162 S C 2.036 176.614 174.600 -0.037 0.000 1.033 162 S CA 1.494 59.627 58.200 -0.111 0.000 1.011 162 S CB -0.548 62.526 63.200 -0.209 0.000 0.852 162 S HN 0.792 nan 8.310 nan 0.000 0.457 163 S N 1.570 117.256 115.700 -0.024 0.000 2.406 163 S HA 0.093 4.260 4.470 -0.505 0.000 0.228 163 S C 1.801 176.409 174.600 0.013 0.000 1.020 163 S CA 0.563 58.761 58.200 -0.004 0.000 0.965 163 S CB -0.572 62.628 63.200 -0.001 0.000 0.798 163 S HN 0.384 nan 8.310 nan 0.000 0.488 164 L N 0.920 122.159 121.223 0.027 0.000 2.027 164 L HA 0.069 4.106 4.340 -0.505 0.000 0.206 164 L C 3.110 180.007 176.870 0.044 0.000 1.074 164 L CA 1.580 56.446 54.840 0.043 0.000 0.745 164 L CB -0.381 41.721 42.059 0.071 0.000 0.898 164 L HN 0.303 nan 8.230 nan 0.000 0.433 165 R N 0.061 120.587 120.500 0.043 0.000 2.090 165 R HA 0.056 4.093 4.340 -0.505 0.000 0.228 165 R C 0.921 177.236 176.300 0.026 0.000 1.110 165 R CA 0.829 56.953 56.100 0.041 0.000 0.973 165 R CB -0.025 30.300 30.300 0.042 0.000 0.869 165 R HN 0.369 nan 8.270 nan 0.000 0.440 166 G N 0.090 108.900 108.800 0.017 0.000 2.741 166 G HA2 -0.216 3.441 3.960 -0.505 0.000 0.222 166 G HA3 -0.216 3.441 3.960 -0.505 0.000 0.222 166 G C -0.397 174.510 174.900 0.012 0.000 1.364 166 G CA -0.040 45.068 45.100 0.013 0.000 0.866 166 G HN 0.348 nan 8.290 nan 0.000 0.555 167 E N 0.395 120.602 120.200 0.010 0.000 2.651 167 E HA 0.287 4.334 4.350 -0.505 0.000 0.208 167 E C 1.711 178.316 176.600 0.009 0.000 0.997 167 E CA 0.691 57.097 56.400 0.011 0.000 1.020 167 E CB 0.590 30.296 29.700 0.010 0.000 1.052 167 E HN 0.875 nan 8.360 nan 0.000 0.465 168 G N 0.547 109.352 108.800 0.009 0.000 3.088 168 G HA2 -0.032 3.625 3.960 -0.505 0.000 0.217 168 G HA3 -0.032 3.625 3.960 -0.505 0.000 0.217 168 G C 1.316 176.219 174.900 0.005 0.000 1.159 168 G CA -0.194 44.911 45.100 0.007 0.000 0.760 168 G HN 0.021 nan 8.290 nan 0.000 0.550 169 R N -0.276 120.227 120.500 0.005 0.000 2.437 169 R HA 0.357 4.394 4.340 -0.505 0.000 0.257 169 R C 1.285 177.585 176.300 -0.001 0.000 0.927 169 R CA 0.321 56.421 56.100 0.000 0.000 1.078 169 R CB 0.779 31.078 30.300 -0.001 0.000 1.161 169 R HN 0.338 nan 8.270 nan 0.000 0.529 170 G N 0.438 109.241 108.800 0.004 0.000 2.693 170 G HA2 -0.263 3.394 3.960 -0.505 0.000 0.226 170 G HA3 -0.263 3.394 3.960 -0.505 0.000 0.226 170 G C 0.079 174.985 174.900 0.010 0.000 1.354 170 G CA -0.704 44.399 45.100 0.005 0.000 0.873 170 G HN 0.364 nan 8.290 nan 0.000 0.562 171 G N -1.268 107.539 108.800 0.012 0.000 2.544 171 G HA2 0.603 4.260 3.960 -0.505 0.000 0.242 171 G HA3 0.603 4.260 3.960 -0.505 0.000 0.242 171 G C -0.379 174.534 174.900 0.022 0.000 1.247 171 G CA 0.429 45.542 45.100 0.022 0.000 0.840 171 G HN 1.532 nan 8.290 nan 0.000 0.578 172 L N 2.020 123.269 121.223 0.043 0.000 2.319 172 L HA 0.696 4.733 4.340 -0.505 0.000 0.281 172 L C 0.580 177.489 176.870 0.066 0.000 1.005 172 L CA -0.646 54.222 54.840 0.048 0.000 0.828 172 L CB 1.172 43.278 42.059 0.078 0.000 1.227 172 L HN 0.716 nan 8.230 nan 0.000 0.415 173 A N 6.327 129.170 122.820 0.039 0.000 2.488 173 A HA 0.541 4.558 4.320 -0.505 0.000 0.249 173 A C -0.582 177.054 177.584 0.087 0.000 1.083 173 A CA 0.084 52.151 52.037 0.048 0.000 0.768 173 A CB -0.171 18.838 19.000 0.015 0.000 1.017 173 A HN 0.766 nan 8.150 nan 0.000 0.496 174 L N 1.186 122.484 121.223 0.124 0.000 2.333 174 L HA 0.816 4.853 4.340 -0.505 0.000 0.263 174 L C 0.233 177.215 176.870 0.187 0.000 1.014 174 L CA -0.732 54.226 54.840 0.197 0.000 0.820 174 L CB 2.254 44.478 42.059 0.275 0.000 1.352 174 L HN 0.801 nan 8.230 nan 0.000 0.421 175 A N 1.693 124.652 122.820 0.231 0.000 2.454 175 A HA 0.822 4.839 4.320 -0.505 0.000 0.302 175 A C -1.755 176.038 177.584 0.348 0.000 1.079 175 A CA -0.451 51.748 52.037 0.270 0.000 0.731 175 A CB 2.020 21.142 19.000 0.203 0.000 1.299 175 A HN 0.487 nan 8.150 nan 0.000 0.413 176 L N 1.969 123.416 121.223 0.374 0.000 2.333 176 L HA 0.742 4.779 4.340 -0.505 0.000 0.280 176 L C -1.290 175.839 176.870 0.431 0.000 1.004 176 L CA -0.344 54.772 54.840 0.460 0.000 0.820 176 L CB 1.828 44.176 42.059 0.481 0.000 1.247 176 L HN 0.422 nan 8.230 nan 0.000 0.416 177 V N 4.499 124.610 119.914 0.329 0.000 2.444 177 V HA 0.685 4.502 4.120 -0.505 0.000 0.294 177 V C 0.466 176.468 176.094 -0.154 0.000 1.022 177 V CA -0.469 61.869 62.300 0.064 0.000 0.850 177 V CB 1.513 33.327 31.823 -0.015 0.000 0.992 177 V HN 0.896 nan 8.190 nan 0.000 0.426 178 G N 2.595 111.173 108.800 -0.369 0.000 2.319 178 G HA2 0.551 4.208 3.960 -0.505 0.000 0.308 178 G HA3 0.551 4.208 3.960 -0.505 0.000 0.308 178 G C 0.129 174.769 174.900 -0.434 0.000 1.117 178 G CA -0.220 44.368 45.100 -0.854 0.000 0.903 178 G HN 0.745 nan 8.290 nan 0.000 0.436 179 T N 0.247 114.571 114.554 -0.383 0.000 2.882 179 T HA 0.347 4.394 4.350 -0.505 0.000 0.287 179 T C 0.718 175.342 174.700 -0.127 0.000 0.992 179 T CA -0.636 61.357 62.100 -0.179 0.000 1.076 179 T CB 2.218 71.028 68.868 -0.098 0.000 0.961 179 T HN 0.476 nan 8.240 nan 0.000 0.490 180 Q N 0.817 120.565 119.800 -0.087 0.000 2.356 180 Q HA 0.067 4.104 4.340 -0.505 0.000 0.205 180 Q C 0.827 176.795 176.000 -0.053 0.000 0.901 180 Q CA 0.257 56.025 55.803 -0.059 0.000 0.938 180 Q CB 0.190 28.900 28.738 -0.047 0.000 1.081 180 Q HN 0.782 nan 8.270 nan 0.000 0.517 181 D N 0.797 121.160 120.400 -0.062 0.000 2.219 181 D HA -0.111 4.226 4.640 -0.505 0.000 0.205 181 D C 1.254 177.534 176.300 -0.033 0.000 0.970 181 D CA 0.895 54.846 54.000 -0.082 0.000 0.851 181 D CB 0.139 40.897 40.800 -0.071 0.000 0.943 181 D HN 0.080 nan 8.370 nan 0.000 0.488 182 R N -0.066 120.432 120.500 -0.002 0.000 2.317 182 R HA 0.245 4.282 4.340 -0.505 0.000 0.208 182 R C 0.198 176.504 176.300 0.011 0.000 0.914 182 R CA -0.181 55.928 56.100 0.015 0.000 1.060 182 R CB 0.404 30.723 30.300 0.031 0.000 1.015 182 R HN 0.201 nan 8.270 nan 0.000 0.498 183 I N 1.890 122.461 120.570 0.001 0.000 2.648 183 I HA -0.073 3.794 4.170 -0.505 0.000 0.284 183 I C 0.666 176.787 176.117 0.007 0.000 1.153 183 I CA 0.535 61.839 61.300 0.007 0.000 1.426 183 I CB 0.723 38.725 38.000 0.003 0.000 1.381 183 I HN 0.132 nan 8.210 nan 0.000 0.571 184 S N 4.049 119.756 115.700 0.012 0.000 2.688 184 S HA 0.623 4.790 4.470 -0.505 0.000 0.275 184 S C 0.442 175.049 174.600 0.013 0.000 1.175 184 S CA -0.258 57.950 58.200 0.013 0.000 0.818 184 S CB 1.357 64.565 63.200 0.014 0.000 1.157 184 S HN 0.608 nan 8.310 nan 0.000 0.482 185 A N 1.392 124.220 122.820 0.013 0.000 1.940 185 A HA 0.001 4.018 4.320 -0.505 0.000 0.219 185 A C 2.189 179.780 177.584 0.012 0.000 1.176 185 A CA 2.309 54.353 52.037 0.012 0.000 0.631 185 A CB -1.421 17.585 19.000 0.011 0.000 0.814 185 A HN 1.597 nan 8.150 nan 0.000 0.446 186 S N -2.245 113.463 115.700 0.013 0.000 2.528 186 S HA 0.196 4.363 4.470 -0.505 0.000 0.219 186 S C 0.814 175.423 174.600 0.016 0.000 0.985 186 S CA 0.687 58.895 58.200 0.014 0.000 0.914 186 S CB -0.033 63.175 63.200 0.014 0.000 0.776 186 S HN 0.357 nan 8.310 nan 0.000 0.526 187 S N 3.550 119.260 115.700 0.017 0.000 2.112 187 S HA 0.448 4.615 4.470 -0.505 0.000 0.151 187 S C -2.898 171.714 174.600 0.020 0.000 1.723 187 S CA -1.525 56.688 58.200 0.020 0.000 1.263 187 S CB 0.560 63.774 63.200 0.023 0.000 1.194 187 S HN 0.251 nan 8.310 nan 0.000 0.419 188 P HA 0.141 nan 4.420 nan 0.000 0.272 188 P C -0.261 177.050 177.300 0.018 0.000 1.240 188 P CA -0.505 62.604 63.100 0.015 0.000 0.791 188 P CB 0.423 32.130 31.700 0.012 0.000 0.978 189 R N 1.054 121.564 120.500 0.016 0.000 2.537 189 R HA 0.067 4.105 4.340 -0.505 0.000 0.281 189 R C 0.792 177.100 176.300 0.012 0.000 0.988 189 R CA 0.310 56.421 56.100 0.018 0.000 1.077 189 R CB -0.026 30.283 30.300 0.014 0.000 0.932 189 R HN 0.414 nan 8.270 nan 0.000 0.409 190 V N 1.569 121.492 119.914 0.014 0.000 3.548 190 V HA 0.249 4.066 4.120 -0.505 0.000 0.279 190 V C -0.111 175.957 176.094 -0.044 0.000 1.446 190 V CA -0.238 62.060 62.300 -0.003 0.000 1.023 190 V CB 0.980 32.810 31.823 0.013 0.000 0.820 190 V HN 0.327 nan 8.190 nan 0.000 0.438 191 V N 2.779 122.658 119.914 -0.057 0.000 2.328 191 V HA 0.810 4.627 4.120 -0.505 0.000 0.278 191 V C 1.052 177.068 176.094 -0.130 0.000 1.021 191 V CA 0.152 62.333 62.300 -0.199 0.000 0.838 191 V CB 0.545 32.172 31.823 -0.327 0.000 0.999 191 V HN 0.447 nan 8.190 nan 0.000 0.447 192 G N 2.728 111.439 108.800 -0.147 0.000 2.539 192 G HA2 0.312 3.969 3.960 -0.505 0.000 0.258 192 G HA3 0.312 3.969 3.960 -0.505 0.000 0.258 192 G C 0.627 175.467 174.900 -0.101 0.000 1.202 192 G CA -0.037 45.012 45.100 -0.085 0.000 0.851 192 G HN 0.850 nan 8.290 nan 0.000 0.556 193 D N 0.013 120.389 120.400 -0.041 0.000 2.310 193 D HA -0.030 4.307 4.640 -0.505 0.000 0.212 193 D C 2.143 178.360 176.300 -0.138 0.000 0.965 193 D CA 1.043 55.005 54.000 -0.062 0.000 0.879 193 D CB -0.187 40.652 40.800 0.064 0.000 0.921 193 D HN 0.361 nan 8.370 nan 0.000 0.510 194 A N 1.031 123.792 122.820 -0.098 0.000 1.873 194 A HA -0.138 3.879 4.320 -0.505 0.000 0.215 194 A C 2.314 179.832 177.584 -0.110 0.000 1.186 194 A CA 1.299 53.280 52.037 -0.092 0.000 0.616 194 A CB -0.509 18.454 19.000 -0.061 0.000 0.823 194 A HN 0.139 nan 8.150 nan 0.000 0.442 195 R N -0.598 119.828 120.500 -0.122 0.000 2.092 195 R HA -0.036 4.001 4.340 -0.505 0.000 0.231 195 R C 2.441 178.701 176.300 -0.068 0.000 1.119 195 R CA 1.111 57.158 56.100 -0.087 0.000 0.970 195 R CB -0.398 29.830 30.300 -0.120 0.000 0.864 195 R HN 0.519 nan 8.270 nan 0.000 0.440 196 A N 1.925 124.601 122.820 -0.239 0.000 1.898 196 A HA -0.185 3.832 4.320 -0.505 0.000 0.216 196 A C 2.113 179.470 177.584 -0.379 0.000 1.181 196 A CA 1.417 53.290 52.037 -0.273 0.000 0.620 196 A CB -0.417 18.295 19.000 -0.480 0.000 0.819 196 A HN 0.378 nan 8.150 nan 0.000 0.442 197 R N -0.442 119.807 120.500 -0.418 0.000 2.148 197 R HA 0.147 4.184 4.340 -0.505 0.000 0.223 197 R C 2.037 178.243 176.300 -0.158 0.000 1.088 197 R CA 1.288 57.206 56.100 -0.303 0.000 0.985 197 R CB -0.551 29.618 30.300 -0.218 0.000 0.880 197 R HN 0.285 nan 8.270 nan 0.000 0.451 198 A N 2.081 124.830 122.820 -0.118 0.000 1.902 198 A HA -0.031 3.986 4.320 -0.505 0.000 0.217 198 A C 1.315 178.842 177.584 -0.095 0.000 1.181 198 A CA 0.619 52.607 52.037 -0.083 0.000 0.623 198 A CB -0.427 18.539 19.000 -0.057 0.000 0.818 198 A HN 0.338 nan 8.150 nan 0.000 0.443 202 D N 1.144 121.472 120.400 -0.119 0.000 2.178 202 D HA -0.123 4.214 4.640 -0.505 0.000 0.201 202 D C 2.037 178.230 176.300 -0.178 0.000 0.980 202 D CA 1.913 55.832 54.000 -0.135 0.000 0.842 202 D CB -0.279 40.422 40.800 -0.164 0.000 0.948 202 D HN 0.747 nan 8.370 nan 0.000 0.472 203 M N -0.640 118.805 119.600 -0.259 0.000 2.447 203 M HA 0.121 4.298 4.480 -0.505 0.000 0.264 203 M C -0.130 176.111 176.300 -0.099 0.000 1.095 203 M CA 0.454 55.507 55.300 -0.411 0.000 1.125 203 M CB -0.197 32.001 32.600 -0.669 0.000 1.389 203 M HN -0.283 nan 8.290 nan 0.000 0.459 204 K N 1.361 121.734 120.400 -0.045 0.000 6.403 204 K HA -0.086 3.931 4.320 -0.505 0.000 0.612 204 K C -0.449 176.179 176.600 0.046 0.000 2.544 204 K CA 0.159 56.456 56.287 0.016 0.000 1.989 204 K CB -0.531 31.997 32.500 0.047 0.000 2.658 204 K HN 0.445 nan 8.250 nan 0.000 0.189 205 R N -2.245 118.278 120.500 0.037 0.000 3.516 205 R HA -0.253 3.784 4.340 -0.505 0.000 0.271 205 R C -0.294 176.043 176.300 0.062 0.000 1.098 205 R CA 1.135 57.263 56.100 0.046 0.000 0.732 205 R CB -1.907 28.426 30.300 0.054 0.000 1.152 205 R HN 0.544 nan 8.270 nan 0.000 0.455 206 C N 0.029 119.359 119.300 0.050 0.000 2.411 206 C HA 0.657 4.815 4.460 -0.505 0.000 0.330 206 C C 0.473 175.495 174.990 0.054 0.000 1.224 206 C CA -0.210 58.853 59.018 0.074 0.000 1.770 206 C CB 1.782 29.555 27.740 0.055 0.000 2.297 206 C HN 0.446 nan 8.230 nan 0.000 0.507 207 S N 2.761 118.506 115.700 0.075 0.000 2.568 207 S HA 0.599 4.766 4.470 -0.505 0.000 0.302 207 S C -1.506 173.063 174.600 -0.051 0.000 1.082 207 S CA -0.269 57.909 58.200 -0.037 0.000 1.009 207 S CB 1.368 64.529 63.200 -0.066 0.000 1.069 207 S HN 0.716 nan 8.310 nan 0.000 0.500 208 Y N 1.901 121.980 120.300 -0.369 0.000 2.377 208 Y HA 0.656 4.906 4.550 -0.500 0.000 0.339 208 Y C -1.680 173.883 175.900 -0.561 0.000 1.011 208 Y CA -1.094 56.852 58.100 -0.258 0.000 1.093 208 Y CB 0.741 39.145 38.460 -0.094 0.000 1.201 208 Y HN 0.659 nan 8.280 nan 0.000 0.455 209 Y N 2.293 122.172 120.300 -0.702 0.000 2.534 209 Y HA 0.461 4.717 4.550 -0.491 0.000 0.345 209 Y C -0.740 174.693 175.900 -0.779 0.000 1.031 209 Y CA -1.263 56.489 58.100 -0.580 0.000 1.022 209 Y CB 1.970 40.253 38.460 -0.294 0.000 1.292 209 Y HN 0.471 nan 8.280 nan 0.000 0.459 210 E N 1.540 121.538 120.200 -0.336 0.000 2.171 210 E HA 0.531 4.578 4.350 -0.505 0.000 0.271 210 E C -0.744 175.793 176.600 -0.105 0.000 0.916 210 E CA -0.744 55.518 56.400 -0.230 0.000 0.774 210 E CB 2.059 31.668 29.700 -0.151 0.000 1.128 210 E HN 0.708 nan 8.360 nan 0.000 0.403 214 T N -0.423 113.679 114.554 -0.752 0.000 2.699 214 T HA -0.169 3.878 4.350 -0.505 0.000 0.268 214 T C 1.209 175.460 174.700 -0.749 0.000 1.036 214 T CA 2.323 63.665 62.100 -1.264 0.000 1.147 214 T CB -0.425 67.562 68.868 -1.468 0.000 0.862 214 T HN 0.609 nan 8.240 nan 0.000 0.446 215 Y N -0.518 119.686 120.300 -0.159 0.000 2.557 215 Y HA 0.449 4.696 4.550 -0.504 0.000 0.247 215 Y C 1.738 177.622 175.900 -0.026 0.000 1.164 215 Y CA -0.360 57.699 58.100 -0.069 0.000 1.218 215 Y CB 0.770 39.191 38.460 -0.065 0.000 1.210 215 Y HN 0.298 nan 8.280 nan 0.000 0.529 216 G N 1.137 109.983 108.800 0.078 0.000 2.157 216 G HA2 -0.316 3.341 3.960 -0.505 0.000 0.248 216 G HA3 -0.316 3.341 3.960 -0.505 0.000 0.248 216 G C -0.099 174.845 174.900 0.074 0.000 0.979 216 G CA -0.057 45.093 45.100 0.083 0.000 0.650 216 G HN 0.236 nan 8.290 nan 0.000 0.529 217 L N 0.753 122.015 121.223 0.065 0.000 2.534 217 L HA 0.475 4.512 4.340 -0.505 0.000 0.271 217 L C 1.094 177.982 176.870 0.030 0.000 1.178 217 L CA 1.125 55.994 54.840 0.049 0.000 0.907 217 L CB -0.182 41.905 42.059 0.046 0.000 1.164 217 L HN 0.312 nan 8.230 nan 0.000 0.482 218 N N 2.151 120.870 118.700 0.031 0.000 2.815 218 N HA -0.227 4.210 4.740 -0.505 0.000 0.247 218 N C 1.045 176.541 175.510 -0.022 0.000 1.030 218 N CA 1.150 54.205 53.050 0.010 0.000 0.881 218 N CB -1.266 37.228 38.487 0.012 0.000 1.134 218 N HN 0.469 nan 8.380 nan 0.000 0.582 219 V N 0.579 120.517 119.914 0.040 0.000 2.270 219 V HA -0.188 3.629 4.120 -0.505 0.000 0.245 219 V C 1.884 178.066 176.094 0.147 0.000 1.043 219 V CA 2.192 64.554 62.300 0.103 0.000 1.014 219 V CB -0.288 31.638 31.823 0.171 0.000 0.645 219 V HN 0.196 nan 8.190 nan 0.000 0.447 220 D N -0.297 120.214 120.400 0.186 0.000 2.149 220 D HA -0.177 4.160 4.640 -0.505 0.000 0.198 220 D C 2.258 178.589 176.300 0.051 0.000 0.990 220 D CA 1.253 55.396 54.000 0.240 0.000 0.839 220 D CB -0.332 40.611 40.800 0.239 0.000 0.948 220 D HN 0.320 nan 8.370 nan 0.000 0.460 221 R N 0.659 121.148 120.500 -0.018 0.000 2.091 221 R HA -0.127 3.910 4.340 -0.505 0.000 0.238 221 R C 2.035 178.144 176.300 -0.319 0.000 1.136 221 R CA 1.056 57.100 56.100 -0.094 0.000 0.959 221 R CB -0.251 30.024 30.300 -0.041 0.000 0.856 221 R HN 0.034 nan 8.270 nan 0.000 0.437 222 V N 0.659 120.238 119.914 -0.559 0.000 2.255 222 V HA -0.261 3.556 4.120 -0.505 0.000 0.247 222 V C 2.093 177.759 176.094 -0.715 0.000 1.051 222 V CA 2.042 63.747 62.300 -0.992 0.000 1.018 222 V CB -0.615 30.606 31.823 -1.004 0.000 0.641 222 V HN 0.257 nan 8.190 nan 0.000 0.445 223 F N 0.619 120.235 119.950 -0.558 0.000 2.186 223 F HA -0.121 4.167 4.527 -0.398 0.000 0.299 223 F C 2.888 178.485 175.800 -0.338 0.000 1.090 223 F CA 1.673 59.324 58.000 -0.580 0.000 1.307 223 F CB -1.103 37.128 39.000 -1.281 0.000 1.019 223 F HN 0.217 nan 8.300 nan 0.000 0.489 224 Q N 0.660 120.409 119.800 -0.086 0.000 2.079 224 Q HA -0.189 3.848 4.340 -0.505 0.000 0.200 224 Q C 1.947 177.922 176.000 -0.041 0.000 0.974 224 Q CA 1.816 57.611 55.803 -0.013 0.000 0.840 224 Q CB -1.060 27.697 28.738 0.032 0.000 0.898 224 Q HN 0.573 nan 8.270 nan 0.000 0.430 225 E N -0.133 120.026 120.200 -0.069 0.000 2.107 225 E HA -0.066 3.981 4.350 -0.505 0.000 0.191 225 E C 2.146 178.732 176.600 -0.023 0.000 0.982 225 E CA 1.030 57.421 56.400 -0.014 0.000 0.809 225 E CB 0.050 29.793 29.700 0.071 0.000 0.756 225 E HN 0.436 nan 8.360 nan 0.000 0.459 226 V N 1.489 121.353 119.914 -0.084 0.000 2.358 226 V HA -0.259 3.558 4.120 -0.505 0.000 0.246 226 V C 2.354 178.410 176.094 -0.063 0.000 1.047 226 V CA 1.780 64.038 62.300 -0.071 0.000 1.035 226 V CB -0.679 31.060 31.823 -0.140 0.000 0.658 226 V HN 0.290 nan 8.190 nan 0.000 0.452 227 A N -0.189 122.590 122.820 -0.069 0.000 1.883 227 A HA -0.323 3.694 4.320 -0.505 0.000 0.217 227 A C 2.200 179.718 177.584 -0.109 0.000 1.186 227 A CA 2.289 54.279 52.037 -0.079 0.000 0.624 227 A CB -0.588 18.376 19.000 -0.059 0.000 0.822 227 A HN 0.549 nan 8.150 nan 0.000 0.444 228 Q N 0.106 119.857 119.800 -0.083 0.000 2.124 228 Q HA -0.151 3.886 4.340 -0.505 0.000 0.202 228 Q C 1.929 177.897 176.000 -0.053 0.000 0.977 228 Q CA 2.192 57.949 55.803 -0.076 0.000 0.850 228 Q CB -0.306 28.410 28.738 -0.037 0.000 0.901 228 Q HN 0.662 nan 8.270 nan 0.000 0.429 229 K N -0.780 119.600 120.400 -0.033 0.000 2.063 229 K HA -0.127 3.890 4.320 -0.505 0.000 0.208 229 K C 1.988 178.570 176.600 -0.030 0.000 1.048 229 K CA 1.556 57.833 56.287 -0.017 0.000 0.928 229 K CB -0.183 32.319 32.500 0.002 0.000 0.713 229 K HN 0.112 nan 8.250 nan 0.000 0.442 230 V N 0.962 120.846 119.914 -0.049 0.000 2.295 230 V HA -0.231 3.586 4.120 -0.505 0.000 0.246 230 V C 2.308 178.368 176.094 -0.056 0.000 1.049 230 V CA 1.541 63.807 62.300 -0.057 0.000 1.024 230 V CB -0.362 31.415 31.823 -0.078 0.000 0.648 230 V HN 0.085 nan 8.190 nan 0.000 0.447 231 V N -0.161 119.704 119.914 -0.082 0.000 2.343 231 V HA -0.284 3.534 4.120 -0.505 0.000 0.247 231 V C 2.570 178.647 176.094 -0.029 0.000 1.051 231 V CA 2.652 64.913 62.300 -0.066 0.000 1.036 231 V CB -1.045 30.699 31.823 -0.132 0.000 0.654 231 V HN 0.610 nan 8.190 nan 0.000 0.451 232 T N 0.409 114.946 114.554 -0.029 0.000 2.746 232 T HA -0.167 3.880 4.350 -0.505 0.000 0.267 232 T C 1.882 176.578 174.700 -0.008 0.000 1.039 232 T CA 1.778 63.871 62.100 -0.012 0.000 1.142 232 T CB -0.323 68.540 68.868 -0.009 0.000 0.866 232 T HN 0.305 nan 8.240 nan 0.000 0.444 233 L N 1.415 122.631 121.223 -0.011 0.000 2.046 233 L HA 0.011 4.048 4.340 -0.505 0.000 0.208 233 L C 2.393 179.259 176.870 -0.008 0.000 1.077 233 L CA 1.694 56.529 54.840 -0.008 0.000 0.747 233 L CB -0.523 41.531 42.059 -0.009 0.000 0.896 233 L HN 0.066 nan 8.230 nan 0.000 0.432 234 R N -0.117 120.376 120.500 -0.011 0.000 2.096 234 R HA -0.171 3.866 4.340 -0.505 0.000 0.235 234 R C 2.413 178.713 176.300 0.000 0.000 1.127 234 R CA 1.852 57.947 56.100 -0.007 0.000 0.968 234 R CB -0.637 29.659 30.300 -0.006 0.000 0.861 234 R HN 0.490 nan 8.270 nan 0.000 0.440 235 K N 1.298 121.700 120.400 0.003 0.000 2.057 235 K HA -0.196 3.821 4.320 -0.505 0.000 0.207 235 K C 1.915 178.517 176.600 0.004 0.000 1.049 235 K CA 1.624 57.916 56.287 0.007 0.000 0.931 235 K CB -0.676 31.830 32.500 0.009 0.000 0.714 235 K HN 0.392 nan 8.250 nan 0.000 0.440 236 Q N -0.232 119.569 119.800 0.002 0.000 2.119 236 Q HA -0.159 3.878 4.340 -0.505 0.000 0.201 236 Q C 2.547 178.548 176.000 0.002 0.000 0.972 236 Q CA 1.649 57.454 55.803 0.002 0.000 0.847 236 Q CB -0.019 28.720 28.738 0.002 0.000 0.903 236 Q HN 0.746 nan 8.270 nan 0.000 0.433 237 Q N 0.001 119.801 119.800 0.000 0.000 2.119 237 Q HA -0.177 3.860 4.340 -0.505 0.000 0.201 237 Q C 2.185 178.185 176.000 0.000 0.000 0.972 237 Q CA 0.839 56.641 55.803 -0.001 0.000 0.847 237 Q CB -0.036 28.701 28.738 -0.003 0.000 0.903 237 Q HN 0.265 nan 8.270 nan 0.000 0.433 238 Q N 0.826 120.627 119.800 0.001 0.000 2.124 238 Q HA -0.117 3.920 4.340 -0.505 0.000 0.202 238 Q C 1.043 177.044 176.000 0.002 0.000 0.977 238 Q CA 1.182 56.986 55.803 0.002 0.000 0.850 238 Q CB -0.390 28.350 28.738 0.003 0.000 0.901 238 Q HN 0.334 nan 8.270 nan 0.000 0.429 239 L N 0.000 121.225 121.223 0.003 0.000 2.949 239 L HA 0.000 4.037 4.340 -0.505 0.000 0.249 239 L CA 0.000 54.842 54.840 0.003 0.000 0.813 239 L CB 0.000 42.061 42.059 0.004 0.000 0.961 239 L HN 0.000 nan 8.230 nan 0.000 0.502