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 2y03_1_A DATA FIRST_RESID 33 DATA SEQUENCE AELLSQQWEA GMSLLMALVV LLIVAGNVLV IAAIGSTQRL QTLTNLFITS DATA SEQUENCE LACADLVVGL LVVPFGATLV VRGTWLWGSF LcELWTSLDV LCVTASIETL DATA SEQUENCE CVIAIDRYLA ITSPFRYQSL MTRARAKVII CTVWAISALV SFLPIMMHWW DATA SEQUENCE RDEDPQALKc YQDPGccDFV TNRAYAIASS IISFYIPLLI MIFVALRVYR DATA SEQUENCE EAKEQIRXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXSRVML DATA SEQUENCE MREHKALKTL GIIMGVFTLC WLPFFLVNIV NVFNRDLVPD WLFVAFNWLG DATA SEQUENCE YANSAMNPII YCRSPDFRKA FKRLLA 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.577 177.584 -0.011 0.000 1.274 33 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 33 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 34 E N 0.612 120.809 120.200 -0.006 0.000 2.418 34 E HA 0.065 4.397 4.350 -0.030 0.000 0.197 34 E C 1.532 178.138 176.600 0.011 0.000 1.026 34 E CA 0.805 57.206 56.400 0.002 0.000 0.862 34 E CB -0.051 29.649 29.700 0.000 0.000 0.799 34 E HN 0.653 nan 8.360 nan 0.000 0.518 35 L N 0.135 121.363 121.223 0.009 0.000 2.127 35 L HA -0.100 4.222 4.340 -0.030 0.000 0.203 35 L C 2.190 179.078 176.870 0.029 0.000 1.080 35 L CA 0.177 55.026 54.840 0.016 0.000 0.768 35 L CB -0.117 41.947 42.059 0.009 0.000 0.924 35 L HN 0.193 nan 8.230 nan 0.000 0.444 36 L N -0.246 120.990 121.223 0.022 0.000 2.131 36 L HA -0.190 4.131 4.340 -0.030 0.000 0.210 36 L C 2.797 179.711 176.870 0.073 0.000 1.092 36 L CA 1.957 56.818 54.840 0.034 0.000 0.759 36 L CB -0.885 41.173 42.059 -0.002 0.000 0.903 36 L HN 0.278 nan 8.230 nan 0.000 0.435 37 S N -1.388 114.344 115.700 0.053 0.000 2.357 37 S HA -0.222 4.229 4.470 -0.030 0.000 0.221 37 S C 1.922 176.606 174.600 0.141 0.000 1.031 37 S CA 1.227 59.480 58.200 0.090 0.000 0.982 37 S CB -0.153 63.069 63.200 0.037 0.000 0.853 37 S HN 0.566 nan 8.310 nan 0.000 0.458 38 Q N 0.403 120.253 119.800 0.083 0.000 2.124 38 Q HA -0.182 4.140 4.340 -0.030 0.000 0.202 38 Q C 2.457 178.496 176.000 0.065 0.000 0.977 38 Q CA 1.821 57.662 55.803 0.064 0.000 0.850 38 Q CB -0.214 28.544 28.738 0.034 0.000 0.901 38 Q HN 0.750 nan 8.270 nan 0.000 0.429 39 Q N -0.352 119.495 119.800 0.078 0.000 1.990 39 Q HA -0.220 4.102 4.340 -0.030 0.000 0.200 39 Q C 1.804 177.851 176.000 0.079 0.000 0.980 39 Q CA 1.523 57.364 55.803 0.063 0.000 0.832 39 Q CB -0.330 28.447 28.738 0.064 0.000 0.897 39 Q HN 0.470 nan 8.270 nan 0.000 0.427 40 W N 1.696 122.975 121.300 -0.034 0.000 2.317 40 W HA -0.244 4.398 4.660 -0.030 0.000 0.318 40 W C 1.950 178.445 176.519 -0.041 0.000 1.227 40 W CA 2.271 59.591 57.345 -0.041 0.000 1.269 40 W CB -0.212 29.224 29.460 -0.041 0.000 1.155 40 W HN 0.329 nan 8.180 nan 0.000 0.484 41 E N -0.501 119.815 120.200 0.193 0.000 2.049 41 E HA -0.296 4.035 4.350 -0.030 0.000 0.198 41 E C 2.252 178.764 176.600 -0.147 0.000 1.007 41 E CA 1.765 58.182 56.400 0.030 0.000 0.809 41 E CB -0.608 29.160 29.700 0.113 0.000 0.749 41 E HN 0.340 nan 8.360 nan 0.000 0.450 42 A N 0.523 123.289 122.820 -0.089 0.000 1.929 42 A HA -0.043 4.258 4.320 -0.030 0.000 0.216 42 A C 2.358 179.852 177.584 -0.150 0.000 1.176 42 A CA 1.506 53.483 52.037 -0.099 0.000 0.628 42 A CB -0.792 18.176 19.000 -0.053 0.000 0.816 42 A HN 0.381 nan 8.150 nan 0.000 0.444 43 G N -1.041 107.647 108.800 -0.187 0.000 2.422 43 G HA2 -0.130 3.812 3.960 -0.030 0.000 0.218 43 G HA3 -0.130 3.812 3.960 -0.030 0.000 0.218 43 G C 1.447 176.160 174.900 -0.312 0.000 1.140 43 G CA 1.425 46.396 45.100 -0.215 0.000 0.775 43 G HN 0.404 nan 8.290 nan 0.000 0.545 44 M N 1.243 120.548 119.600 -0.491 0.000 2.160 44 M HA 0.131 4.593 4.480 -0.030 0.000 0.264 44 M C 2.662 178.749 176.300 -0.355 0.000 1.073 44 M CA 1.215 56.164 55.300 -0.585 0.000 1.142 44 M CB -0.361 31.583 32.600 -1.094 0.000 1.358 44 M HN 0.116 nan 8.290 nan 0.000 0.422 45 S N 0.507 116.042 115.700 -0.274 0.000 2.420 45 S HA -0.153 4.299 4.470 -0.030 0.000 0.237 45 S C 1.767 176.290 174.600 -0.129 0.000 1.023 45 S CA 1.452 59.556 58.200 -0.161 0.000 0.991 45 S CB -0.641 62.490 63.200 -0.115 0.000 0.792 45 S HN 0.503 nan 8.310 nan 0.000 0.488 46 L N 1.123 122.261 121.223 -0.142 0.000 2.034 46 L HA 0.089 4.411 4.340 -0.030 0.000 0.203 46 L C 2.139 178.948 176.870 -0.101 0.000 1.074 46 L CA 1.128 55.904 54.840 -0.107 0.000 0.748 46 L CB -0.640 41.357 42.059 -0.104 0.000 0.905 46 L HN 0.246 nan 8.230 nan 0.000 0.439 47 L N -0.651 120.495 121.223 -0.129 0.000 2.034 47 L HA -0.309 4.013 4.340 -0.030 0.000 0.217 47 L C 2.447 179.263 176.870 -0.091 0.000 1.077 47 L CA 2.347 57.117 54.840 -0.117 0.000 0.769 47 L CB -0.636 41.324 42.059 -0.164 0.000 0.890 47 L HN 0.381 nan 8.230 nan 0.000 0.435 48 M N -0.416 119.117 119.600 -0.112 0.000 2.065 48 M HA -0.168 4.294 4.480 -0.030 0.000 0.259 48 M C 2.293 178.582 176.300 -0.018 0.000 1.069 48 M CA 2.251 57.520 55.300 -0.053 0.000 1.110 48 M CB -1.002 31.558 32.600 -0.067 0.000 1.328 48 M HN 0.415 nan 8.290 nan 0.000 0.405 49 A N -0.600 122.196 122.820 -0.040 0.000 1.940 49 A HA -0.177 4.125 4.320 -0.030 0.000 0.219 49 A C 2.116 179.688 177.584 -0.020 0.000 1.176 49 A CA 1.803 53.822 52.037 -0.030 0.000 0.631 49 A CB -1.099 17.877 19.000 -0.041 0.000 0.814 49 A HN 0.523 nan 8.150 nan 0.000 0.446 50 L N 0.648 121.855 121.223 -0.025 0.000 1.994 50 L HA -0.127 4.194 4.340 -0.030 0.000 0.208 50 L C 2.597 179.467 176.870 0.000 0.000 1.071 50 L CA 2.640 57.470 54.840 -0.018 0.000 0.745 50 L CB -0.861 41.181 42.059 -0.027 0.000 0.892 50 L HN 0.412 nan 8.230 nan 0.000 0.431 51 V N -3.387 116.537 119.914 0.017 0.000 2.407 51 V HA -0.180 3.921 4.120 -0.030 0.000 0.248 51 V C 2.289 178.415 176.094 0.053 0.000 1.055 51 V CA 1.752 64.081 62.300 0.049 0.000 1.049 51 V CB -1.389 30.493 31.823 0.098 0.000 0.662 51 V HN 0.256 nan 8.190 nan 0.000 0.455 52 V N 0.101 120.043 119.914 0.046 0.000 2.287 52 V HA -0.247 3.855 4.120 -0.030 0.000 0.248 52 V C 2.604 178.707 176.094 0.015 0.000 1.053 52 V CA 2.546 64.866 62.300 0.033 0.000 1.027 52 V CB -0.739 31.094 31.823 0.015 0.000 0.646 52 V HN 0.527 nan 8.190 nan 0.000 0.447 53 L N -0.834 120.391 121.223 0.004 0.000 2.017 53 L HA -0.148 4.174 4.340 -0.030 0.000 0.208 53 L C 2.244 179.110 176.870 -0.007 0.000 1.073 53 L CA 1.716 56.552 54.840 -0.006 0.000 0.745 53 L CB -0.581 41.470 42.059 -0.013 0.000 0.894 53 L HN 0.277 nan 8.230 nan 0.000 0.432 54 L N -0.662 120.559 121.223 -0.003 0.000 2.079 54 L HA -0.236 4.086 4.340 -0.030 0.000 0.210 54 L C 2.236 179.105 176.870 -0.001 0.000 1.081 54 L CA 1.861 56.697 54.840 -0.007 0.000 0.752 54 L CB -0.468 41.591 42.059 0.000 0.000 0.896 54 L HN 0.261 nan 8.230 nan 0.000 0.433 55 I N -2.309 118.271 120.570 0.017 0.000 2.193 55 I HA -0.221 3.931 4.170 -0.030 0.000 0.240 55 I C 2.258 178.388 176.117 0.023 0.000 1.084 55 I CA 0.876 62.193 61.300 0.029 0.000 1.365 55 I CB -0.281 37.747 38.000 0.046 0.000 1.064 55 I HN -0.010 nan 8.210 nan 0.000 0.410 56 V N 0.935 120.858 119.914 0.016 0.000 2.358 56 V HA -0.256 3.846 4.120 -0.030 0.000 0.246 56 V C 2.648 178.743 176.094 0.001 0.000 1.047 56 V CA 1.911 64.218 62.300 0.013 0.000 1.035 56 V CB -0.929 30.898 31.823 0.006 0.000 0.658 56 V HN 0.469 nan 8.190 nan 0.000 0.452 57 A N 0.605 123.416 122.820 -0.015 0.000 1.845 57 A HA -0.106 4.196 4.320 -0.030 0.000 0.215 57 A C 2.465 180.011 177.584 -0.063 0.000 1.195 57 A CA 2.034 54.048 52.037 -0.037 0.000 0.616 57 A CB -1.455 17.518 19.000 -0.046 0.000 0.832 57 A HN 0.507 nan 8.150 nan 0.000 0.443 58 G N -0.260 108.499 108.800 -0.067 0.000 2.476 58 G HA2 -0.311 3.631 3.960 -0.030 0.000 0.218 58 G HA3 -0.311 3.631 3.960 -0.030 0.000 0.218 58 G C 1.486 176.364 174.900 -0.037 0.000 1.164 58 G CA 1.185 46.226 45.100 -0.098 0.000 0.768 58 G HN 0.565 nan 8.290 nan 0.000 0.560 59 N N 0.040 118.755 118.700 0.025 0.000 2.290 59 N HA -0.040 4.681 4.740 -0.030 0.000 0.179 59 N C 2.388 177.948 175.510 0.083 0.000 1.016 59 N CA 0.854 53.954 53.050 0.083 0.000 0.871 59 N CB -0.077 38.466 38.487 0.092 0.000 0.987 59 N HN 0.176 nan 8.380 nan 0.000 0.431 60 V N 2.567 122.510 119.914 0.048 0.000 2.287 60 V HA -0.218 3.884 4.120 -0.030 0.000 0.248 60 V C 2.536 178.672 176.094 0.070 0.000 1.053 60 V CA 1.297 63.627 62.300 0.049 0.000 1.027 60 V CB -0.583 31.255 31.823 0.025 0.000 0.646 60 V HN 0.231 nan 8.190 nan 0.000 0.447 61 L N -0.521 120.720 121.223 0.031 0.000 1.997 61 L HA -0.246 4.076 4.340 -0.030 0.000 0.216 61 L C 2.507 179.550 176.870 0.288 0.000 1.074 61 L CA 1.703 56.576 54.840 0.055 0.000 0.763 61 L CB -0.808 41.090 42.059 -0.268 0.000 0.890 61 L HN 0.207 nan 8.230 nan 0.000 0.434 62 V N 0.057 120.154 119.914 0.305 0.000 2.287 62 V HA -0.322 3.780 4.120 -0.030 0.000 0.248 62 V C 2.295 178.572 176.094 0.305 0.000 1.053 62 V CA 2.095 64.658 62.300 0.438 0.000 1.027 62 V CB -0.344 31.683 31.823 0.341 0.000 0.646 62 V HN 0.318 nan 8.190 nan 0.000 0.447 63 I N 0.104 120.792 120.570 0.197 0.000 2.226 63 I HA -0.232 3.920 4.170 -0.030 0.000 0.245 63 I C 2.622 178.809 176.117 0.117 0.000 1.100 63 I CA 1.491 62.871 61.300 0.134 0.000 1.374 63 I CB -0.549 37.507 38.000 0.094 0.000 1.057 63 I HN 0.282 nan 8.210 nan 0.000 0.413 64 A N 0.658 123.553 122.820 0.125 0.000 1.877 64 A HA -0.180 4.122 4.320 -0.030 0.000 0.216 64 A C 2.552 180.203 177.584 0.112 0.000 1.186 64 A CA 1.877 53.976 52.037 0.103 0.000 0.620 64 A CB -1.008 18.051 19.000 0.100 0.000 0.822 64 A HN 0.419 nan 8.150 nan 0.000 0.443 65 A N 0.188 123.122 122.820 0.190 0.000 1.859 65 A HA -0.194 4.108 4.320 -0.030 0.000 0.217 65 A C 2.135 179.727 177.584 0.013 0.000 1.198 65 A CA 1.833 53.953 52.037 0.138 0.000 0.629 65 A CB -0.806 18.353 19.000 0.265 0.000 0.830 65 A HN 0.522 nan 8.150 nan 0.000 0.446 66 I N -0.378 120.221 120.570 0.047 0.000 2.286 66 I HA -0.209 3.943 4.170 -0.030 0.000 0.248 66 I C 2.609 178.714 176.117 -0.020 0.000 1.115 66 I CA 1.166 62.452 61.300 -0.022 0.000 1.392 66 I CB -0.590 37.432 38.000 0.037 0.000 1.065 66 I HN 0.420 nan 8.210 nan 0.000 0.418 67 G N -0.098 108.710 108.800 0.014 0.000 2.448 67 G HA2 -0.187 3.755 3.960 -0.030 0.000 0.218 67 G HA3 -0.187 3.755 3.960 -0.030 0.000 0.218 67 G C 1.550 176.444 174.900 -0.009 0.000 1.135 67 G CA 0.986 46.087 45.100 0.003 0.000 0.784 67 G HN 0.522 nan 8.290 nan 0.000 0.543 68 S N -1.367 114.327 115.700 -0.009 0.000 2.603 68 S HA 0.259 4.710 4.470 -0.030 0.000 0.232 68 S C 0.354 174.936 174.600 -0.032 0.000 1.016 68 S CA -0.162 58.031 58.200 -0.012 0.000 0.976 68 S CB 0.635 63.838 63.200 0.006 0.000 0.921 68 S HN -0.034 nan 8.310 nan 0.000 0.516 69 T N 2.680 117.200 114.554 -0.056 0.000 2.934 69 T HA 0.363 4.694 4.350 -0.030 0.000 0.328 69 T C 0.289 174.932 174.700 -0.095 0.000 1.068 69 T CA -0.422 61.627 62.100 -0.084 0.000 1.018 69 T CB 1.591 70.382 68.868 -0.128 0.000 1.009 69 T HN 0.002 nan 8.240 nan 0.000 0.471 70 Q N 1.599 121.355 119.800 -0.072 0.000 2.096 70 Q HA -0.148 4.173 4.340 -0.030 0.000 0.204 70 Q C 2.366 178.317 176.000 -0.081 0.000 0.982 70 Q CA 1.369 57.132 55.803 -0.066 0.000 0.850 70 Q CB -0.176 28.532 28.738 -0.049 0.000 0.901 70 Q HN 0.440 nan 8.270 nan 0.000 0.422 71 R N 0.375 120.821 120.500 -0.091 0.000 2.133 71 R HA -0.121 4.201 4.340 -0.030 0.000 0.247 71 R C 1.115 177.332 176.300 -0.139 0.000 1.151 71 R CA 1.476 57.513 56.100 -0.104 0.000 0.971 71 R CB -0.452 29.783 30.300 -0.108 0.000 0.866 71 R HN 0.347 nan 8.270 nan 0.000 0.447 72 L N 0.435 121.548 121.223 -0.183 0.000 2.611 72 L HA 0.175 4.497 4.340 -0.030 0.000 0.229 72 L C 0.819 177.591 176.870 -0.163 0.000 1.137 72 L CA 0.154 54.848 54.840 -0.244 0.000 0.901 72 L CB 0.041 41.857 42.059 -0.405 0.000 1.098 72 L HN 0.209 nan 8.230 nan 0.000 0.456 73 Q N 0.695 120.427 119.800 -0.113 0.000 2.297 73 Q HA 0.066 4.388 4.340 -0.030 0.000 0.265 73 Q C 0.584 176.539 176.000 -0.075 0.000 0.904 73 Q CA -0.236 55.515 55.803 -0.086 0.000 0.969 73 Q CB 0.004 28.699 28.738 -0.071 0.000 1.115 73 Q HN 0.409 nan 8.270 nan 0.000 0.433 74 T N -3.187 111.325 114.554 -0.070 0.000 2.795 74 T HA 0.072 4.404 4.350 -0.030 0.000 0.314 74 T C 1.356 176.017 174.700 -0.066 0.000 1.069 74 T CA -0.392 61.682 62.100 -0.043 0.000 1.071 74 T CB 0.871 69.729 68.868 -0.017 0.000 0.988 74 T HN 0.226 nan 8.240 nan 0.000 0.543 75 L N 0.866 122.061 121.223 -0.048 0.000 2.083 75 L HA -0.097 4.225 4.340 -0.030 0.000 0.209 75 L C 3.151 179.886 176.870 -0.225 0.000 1.083 75 L CA 1.536 56.294 54.840 -0.136 0.000 0.752 75 L CB -1.246 40.780 42.059 -0.054 0.000 0.899 75 L HN 0.850 nan 8.230 nan 0.000 0.433 76 T N -0.610 113.943 114.554 -0.001 0.000 2.759 76 T HA -0.164 4.167 4.350 -0.030 0.000 0.269 76 T C 1.613 176.343 174.700 0.051 0.000 1.042 76 T CA 1.451 63.624 62.100 0.123 0.000 1.140 76 T CB -0.303 68.666 68.868 0.168 0.000 0.864 76 T HN 0.271 nan 8.240 nan 0.000 0.455 77 N N 0.822 119.512 118.700 -0.015 0.000 2.459 77 N HA 0.148 4.869 4.740 -0.030 0.000 0.181 77 N C 1.691 177.177 175.510 -0.039 0.000 1.046 77 N CA 0.285 53.335 53.050 -0.000 0.000 0.904 77 N CB -0.425 38.052 38.487 -0.017 0.000 0.964 77 N HN 0.368 nan 8.380 nan 0.000 0.444 78 L N -0.540 120.581 121.223 -0.170 0.000 2.046 78 L HA -0.140 4.182 4.340 -0.030 0.000 0.208 78 L C 1.550 178.343 176.870 -0.128 0.000 1.077 78 L CA 1.088 55.797 54.840 -0.218 0.000 0.747 78 L CB -0.387 41.438 42.059 -0.390 0.000 0.896 78 L HN 0.060 nan 8.230 nan 0.000 0.432 79 F N -0.627 119.367 119.950 0.074 0.000 2.234 79 F HA -0.189 4.315 4.527 -0.038 0.000 0.299 79 F C 2.406 178.263 175.800 0.094 0.000 1.087 79 F CA 0.617 58.667 58.000 0.083 0.000 1.340 79 F CB -0.662 38.378 39.000 0.066 0.000 1.031 79 F HN -0.043 nan 8.300 nan 0.000 0.500 80 I N -0.117 120.591 120.570 0.229 0.000 2.179 80 I HA -0.255 3.896 4.170 -0.030 0.000 0.242 80 I C 2.297 178.515 176.117 0.168 0.000 1.088 80 I CA 1.567 62.972 61.300 0.175 0.000 1.357 80 I CB -1.715 36.328 38.000 0.072 0.000 1.051 80 I HN 0.144 nan 8.210 nan 0.000 0.409 81 T N 0.405 115.036 114.554 0.130 0.000 2.624 81 T HA -0.238 4.093 4.350 -0.030 0.000 0.268 81 T C 2.172 176.972 174.700 0.167 0.000 1.041 81 T CA 2.227 64.402 62.100 0.124 0.000 1.159 81 T CB -0.394 68.517 68.868 0.071 0.000 0.863 81 T HN 0.309 nan 8.240 nan 0.000 0.434 82 S N 0.545 116.372 115.700 0.212 0.000 2.359 82 S HA -0.109 4.343 4.470 -0.030 0.000 0.224 82 S C 1.980 176.795 174.600 0.359 0.000 1.035 82 S CA 1.136 59.533 58.200 0.328 0.000 1.018 82 S CB -0.502 62.945 63.200 0.413 0.000 0.876 82 S HN 0.310 nan 8.310 nan 0.000 0.448 83 L N 1.629 123.011 121.223 0.266 0.000 2.083 83 L HA 0.138 4.459 4.340 -0.030 0.000 0.209 83 L C 2.466 179.473 176.870 0.229 0.000 1.083 83 L CA 1.970 56.937 54.840 0.213 0.000 0.752 83 L CB -1.127 41.035 42.059 0.173 0.000 0.899 83 L HN 0.346 nan 8.230 nan 0.000 0.433 84 A N -1.847 121.109 122.820 0.227 0.000 1.969 84 A HA -0.200 4.102 4.320 -0.030 0.000 0.218 84 A C 2.373 180.068 177.584 0.185 0.000 1.169 84 A CA 1.575 53.736 52.037 0.207 0.000 0.635 84 A CB -1.335 17.785 19.000 0.200 0.000 0.810 84 A HN 0.594 nan 8.150 nan 0.000 0.445 85 C N -1.139 118.280 119.300 0.199 0.000 2.440 85 C HA 0.095 4.536 4.460 -0.030 0.000 0.278 85 C C 3.289 178.424 174.990 0.243 0.000 1.295 85 C CA 0.677 59.794 59.018 0.166 0.000 1.738 85 C CB -1.225 26.573 27.740 0.096 0.000 1.987 85 C HN 0.710 nan 8.230 nan 0.000 0.492 86 A N 0.913 123.967 122.820 0.390 0.000 1.877 86 A HA -0.201 4.101 4.320 -0.030 0.000 0.216 86 A C 1.786 179.507 177.584 0.229 0.000 1.186 86 A CA 2.169 54.444 52.037 0.396 0.000 0.620 86 A CB -0.656 18.513 19.000 0.282 0.000 0.822 86 A HN 0.518 nan 8.150 nan 0.000 0.443 87 D N -0.478 120.041 120.400 0.198 0.000 2.144 87 D HA -0.126 4.495 4.640 -0.030 0.000 0.199 87 D C 1.783 178.153 176.300 0.117 0.000 0.984 87 D CA 1.084 55.178 54.000 0.156 0.000 0.834 87 D CB -0.390 40.505 40.800 0.158 0.000 0.955 87 D HN 0.316 nan 8.370 nan 0.000 0.465 88 L N 0.526 121.819 121.223 0.117 0.000 2.083 88 L HA -0.130 4.191 4.340 -0.030 0.000 0.209 88 L C 2.196 179.107 176.870 0.068 0.000 1.083 88 L CA 1.245 56.133 54.840 0.082 0.000 0.752 88 L CB -0.406 41.697 42.059 0.072 0.000 0.899 88 L HN -0.118 nan 8.230 nan 0.000 0.433 89 V N -1.507 118.459 119.914 0.087 0.000 2.427 89 V HA -0.239 3.863 4.120 -0.030 0.000 0.248 89 V C 2.499 178.621 176.094 0.046 0.000 1.051 89 V CA 1.432 63.777 62.300 0.074 0.000 1.048 89 V CB -0.346 31.542 31.823 0.109 0.000 0.666 89 V HN 0.305 nan 8.190 nan 0.000 0.456 90 V N 0.973 120.906 119.914 0.032 0.000 2.392 90 V HA -0.228 3.873 4.120 -0.030 0.000 0.249 90 V C 2.520 178.599 176.094 -0.025 0.000 1.059 90 V CA 2.275 64.549 62.300 -0.043 0.000 1.051 90 V CB -1.287 30.516 31.823 -0.034 0.000 0.658 90 V HN 0.623 nan 8.190 nan 0.000 0.455 91 G N -0.622 108.190 108.800 0.019 0.000 2.404 91 G HA2 -0.129 3.813 3.960 -0.030 0.000 0.214 91 G HA3 -0.129 3.813 3.960 -0.030 0.000 0.214 91 G C 1.534 176.446 174.900 0.020 0.000 1.189 91 G CA 0.649 45.764 45.100 0.025 0.000 0.789 91 G HN 0.450 nan 8.290 nan 0.000 0.533 92 L N -0.571 120.666 121.223 0.024 0.000 2.109 92 L HA 0.141 4.463 4.340 -0.030 0.000 0.207 92 L C 2.631 179.520 176.870 0.032 0.000 1.086 92 L CA 0.693 55.542 54.840 0.014 0.000 0.760 92 L CB -0.212 41.858 42.059 0.019 0.000 0.910 92 L HN 0.199 nan 8.230 nan 0.000 0.437 93 L N -2.504 118.772 121.223 0.088 0.000 2.541 93 L HA 0.059 4.381 4.340 -0.030 0.000 0.187 93 L C 2.242 179.310 176.870 0.331 0.000 1.098 93 L CA -0.020 54.951 54.840 0.218 0.000 0.846 93 L CB -0.202 41.983 42.059 0.209 0.000 1.151 93 L HN -0.170 nan 8.230 nan 0.000 0.492 94 V N -0.077 119.937 119.914 0.166 0.000 2.237 94 V HA -0.235 3.866 4.120 -0.030 0.000 0.245 94 V C 2.369 178.588 176.094 0.208 0.000 1.046 94 V CA 1.760 64.148 62.300 0.147 0.000 1.007 94 V CB -0.321 31.331 31.823 -0.286 0.000 0.638 94 V HN 0.158 nan 8.190 nan 0.000 0.445 95 V N 0.242 120.157 119.914 0.002 0.000 2.307 95 V HA -0.129 3.973 4.120 -0.030 0.000 0.245 95 V C 0.162 176.369 176.094 0.188 0.000 1.045 95 V CA 2.430 64.785 62.300 0.093 0.000 1.024 95 V CB -1.701 30.183 31.823 0.100 0.000 0.651 95 V HN 0.489 nan 8.190 nan 0.000 0.449 96 P HA -0.177 nan 4.420 nan 0.000 0.216 96 P C 1.622 178.858 177.300 -0.108 0.000 1.157 96 P CA 1.727 64.787 63.100 -0.067 0.000 0.880 96 P CB -0.144 31.415 31.700 -0.235 0.000 0.791 97 F N -0.531 119.368 119.950 -0.086 0.000 2.134 97 F HA -0.057 4.451 4.527 -0.031 0.000 0.299 97 F C 2.536 178.223 175.800 -0.189 0.000 1.097 97 F CA 1.982 59.805 58.000 -0.296 0.000 1.264 97 F CB -1.443 37.241 39.000 -0.527 0.000 1.001 97 F HN -0.065 nan 8.300 nan 0.000 0.479 98 G N -0.977 107.965 108.800 0.237 0.000 2.484 98 G HA2 -0.062 3.880 3.960 -0.030 0.000 0.218 98 G HA3 -0.062 3.880 3.960 -0.030 0.000 0.218 98 G C 1.826 177.054 174.900 0.546 0.000 1.130 98 G CA 0.682 46.043 45.100 0.435 0.000 0.784 98 G HN 0.447 nan 8.290 nan 0.000 0.543 99 A N 1.216 124.297 122.820 0.435 0.000 1.855 99 A HA -0.044 4.258 4.320 -0.030 0.000 0.215 99 A C 2.696 180.380 177.584 0.167 0.000 1.191 99 A CA 2.694 54.903 52.037 0.287 0.000 0.613 99 A CB -1.278 17.829 19.000 0.179 0.000 0.829 99 A HN 0.528 nan 8.150 nan 0.000 0.442 100 T N -1.563 113.069 114.554 0.129 0.000 2.737 100 T HA -0.203 4.129 4.350 -0.030 0.000 0.269 100 T C 1.741 176.522 174.700 0.135 0.000 1.040 100 T CA 1.712 63.884 62.100 0.121 0.000 1.142 100 T CB -0.522 68.474 68.868 0.214 0.000 0.861 100 T HN 0.213 nan 8.240 nan 0.000 0.456 101 L N 1.187 122.530 121.223 0.201 0.000 2.005 101 L HA 0.137 4.459 4.340 -0.030 0.000 0.207 101 L C 2.735 179.760 176.870 0.259 0.000 1.072 101 L CA 1.394 56.384 54.840 0.250 0.000 0.744 101 L CB -0.940 41.318 42.059 0.332 0.000 0.895 101 L HN 0.195 nan 8.230 nan 0.000 0.433 102 V N -1.184 118.910 119.914 0.301 0.000 2.490 102 V HA -0.243 3.858 4.120 -0.030 0.000 0.250 102 V C 2.427 178.712 176.094 0.319 0.000 1.061 102 V CA 1.473 63.944 62.300 0.286 0.000 1.064 102 V CB -0.257 31.674 31.823 0.179 0.000 0.670 102 V HN 0.347 nan 8.190 nan 0.000 0.461 103 V N -0.526 119.509 119.914 0.201 0.000 2.331 103 V HA -0.043 4.059 4.120 -0.030 0.000 0.242 103 V C 2.466 178.723 176.094 0.272 0.000 1.034 103 V CA 1.425 63.837 62.300 0.186 0.000 1.027 103 V CB -0.474 31.357 31.823 0.013 0.000 0.667 103 V HN 0.399 nan 8.190 nan 0.000 0.457 104 R N 0.132 120.724 120.500 0.153 0.000 2.240 104 R HA 0.161 4.482 4.340 -0.030 0.000 0.203 104 R C 1.819 178.174 176.300 0.092 0.000 1.011 104 R CA 0.872 57.029 56.100 0.094 0.000 1.007 104 R CB -0.558 29.746 30.300 0.006 0.000 0.911 104 R HN 0.619 nan 8.270 nan 0.000 0.468 105 G N 1.321 110.198 108.800 0.128 0.000 2.184 105 G HA2 -0.302 3.640 3.960 -0.030 0.000 0.264 105 G HA3 -0.302 3.640 3.960 -0.030 0.000 0.264 105 G C 0.297 175.255 174.900 0.097 0.000 0.975 105 G CA 0.966 46.127 45.100 0.102 0.000 0.642 105 G HN 0.574 nan 8.290 nan 0.000 0.536 106 T N -3.938 110.670 114.554 0.090 0.000 2.843 106 T HA 0.522 4.853 4.350 -0.030 0.000 0.302 106 T C -0.628 174.153 174.700 0.135 0.000 1.232 106 T CA -0.497 61.668 62.100 0.110 0.000 1.009 106 T CB 1.974 70.874 68.868 0.054 0.000 1.254 106 T HN 0.846 nan 8.240 nan 0.000 0.504 107 W N 3.644 124.941 121.300 -0.005 0.000 2.437 107 W HA 0.346 4.987 4.660 -0.031 0.000 0.312 107 W C -0.224 176.206 176.519 -0.149 0.000 1.242 107 W CA -0.931 56.401 57.345 -0.022 0.000 1.340 107 W CB 0.401 29.896 29.460 0.058 0.000 1.327 107 W HN 0.720 nan 8.180 nan 0.000 0.476 108 L N 5.261 125.942 121.223 -0.904 0.000 2.509 108 L HA -0.029 4.293 4.340 -0.030 0.000 0.222 108 L C 0.983 177.239 176.870 -1.022 0.000 1.123 108 L CA 0.730 54.943 54.840 -1.046 0.000 0.856 108 L CB -0.192 41.023 42.059 -1.406 0.000 0.985 108 L HN 0.497 nan 8.230 nan 0.000 0.456 109 W N 0.240 121.130 121.300 -0.684 0.000 3.127 109 W HA 0.513 5.156 4.660 -0.029 0.000 0.344 109 W C 1.171 177.795 176.519 0.175 0.000 1.151 109 W CA 0.240 57.414 57.345 -0.286 0.000 1.765 109 W CB 0.205 29.423 29.460 -0.403 0.000 1.085 109 W HN 0.071 nan 8.180 nan 0.000 0.596 110 G N 0.471 109.572 108.800 0.501 0.000 2.746 110 G HA2 -0.255 3.687 3.960 -0.030 0.000 0.685 110 G HA3 -0.255 3.687 3.960 -0.030 0.000 0.685 110 G C 0.553 175.795 174.900 0.570 0.000 1.350 110 G CA -0.295 45.101 45.100 0.493 0.000 0.837 110 G HN -0.073 nan 8.290 nan 0.000 0.564 111 S N -0.636 115.290 115.700 0.376 0.000 2.368 111 S HA -0.045 4.407 4.470 -0.030 0.000 0.225 111 S C 2.005 176.770 174.600 0.275 0.000 1.030 111 S CA 2.304 60.673 58.200 0.281 0.000 0.999 111 S CB -0.326 63.022 63.200 0.245 0.000 0.844 111 S HN 0.872 nan 8.310 nan 0.000 0.459 112 F N 2.381 122.447 119.950 0.194 0.000 2.075 112 F HA -0.043 4.465 4.527 -0.031 0.000 0.297 112 F C 1.792 177.683 175.800 0.151 0.000 1.113 112 F CA 1.371 59.464 58.000 0.154 0.000 1.218 112 F CB -0.561 38.522 39.000 0.139 0.000 0.984 112 F HN 0.086 nan 8.300 nan 0.000 0.472 113 L N -0.267 121.008 121.223 0.087 0.000 2.187 113 L HA -0.288 4.033 4.340 -0.030 0.000 0.213 113 L C 2.853 179.748 176.870 0.042 0.000 1.100 113 L CA 1.271 56.105 54.840 -0.011 0.000 0.765 113 L CB -0.996 41.225 42.059 0.270 0.000 0.904 113 L HN 0.523 nan 8.230 nan 0.000 0.437 114 c N 0.344 118.969 118.600 0.043 0.000 2.432 114 c HA -0.159 4.393 4.570 -0.030 0.000 0.277 114 c C 2.601 176.505 174.090 -0.311 0.000 1.249 114 c CA 1.086 57.130 56.329 -0.475 0.000 1.725 114 c CB -0.509 41.578 42.510 -0.705 0.000 2.028 114 c HN 0.520 nan 8.230 nan 0.000 0.477 115 E N -0.144 119.902 120.200 -0.257 0.000 2.051 115 E HA -0.218 4.114 4.350 -0.030 0.000 0.192 115 E C 1.996 178.351 176.600 -0.408 0.000 0.991 115 E CA 1.443 57.658 56.400 -0.309 0.000 0.799 115 E CB -0.333 29.265 29.700 -0.170 0.000 0.748 115 E HN 0.626 nan 8.360 nan 0.000 0.449 116 L N 0.265 121.210 121.223 -0.464 0.000 2.042 116 L HA -0.177 4.144 4.340 -0.030 0.000 0.210 116 L C 2.052 178.723 176.870 -0.332 0.000 1.076 116 L CA 1.822 56.420 54.840 -0.403 0.000 0.749 116 L CB -0.557 41.192 42.059 -0.517 0.000 0.893 116 L HN 0.307 nan 8.230 nan 0.000 0.432 117 W N 0.190 121.194 121.300 -0.492 0.000 2.355 117 W HA -0.198 4.444 4.660 -0.030 0.000 0.309 117 W C 2.303 178.536 176.519 -0.477 0.000 1.206 117 W CA 2.401 59.476 57.345 -0.451 0.000 1.284 117 W CB -0.771 28.449 29.460 -0.399 0.000 1.145 117 W HN 0.094 nan 8.180 nan 0.000 0.502 118 T N 0.374 114.474 114.554 -0.756 0.000 2.720 118 T HA -0.239 4.092 4.350 -0.030 0.000 0.268 118 T C 1.924 176.018 174.700 -1.010 0.000 1.037 118 T CA 2.086 63.506 62.100 -1.133 0.000 1.144 118 T CB -0.706 67.469 68.868 -1.156 0.000 0.864 118 T HN 0.154 nan 8.240 nan 0.000 0.444 119 S N 1.211 116.410 115.700 -0.836 0.000 2.345 119 S HA 0.058 4.509 4.470 -0.030 0.000 0.220 119 S C 2.066 176.161 174.600 -0.842 0.000 1.031 119 S CA 0.835 58.480 58.200 -0.926 0.000 0.996 119 S CB -0.514 61.957 63.200 -1.216 0.000 0.882 119 S HN 0.346 nan 8.310 nan 0.000 0.445 120 L N 1.575 122.410 121.223 -0.647 0.000 2.079 120 L HA -0.196 4.126 4.340 -0.030 0.000 0.210 120 L C 2.520 179.152 176.870 -0.397 0.000 1.081 120 L CA 1.440 56.047 54.840 -0.389 0.000 0.752 120 L CB -0.671 41.263 42.059 -0.209 0.000 0.896 120 L HN 0.328 nan 8.230 nan 0.000 0.433 121 D N 0.169 120.218 120.400 -0.585 0.000 2.087 121 D HA -0.167 4.455 4.640 -0.030 0.000 0.192 121 D C 2.115 178.166 176.300 -0.416 0.000 0.993 121 D CA 1.651 55.317 54.000 -0.557 0.000 0.828 121 D CB -0.025 40.279 40.800 -0.826 0.000 0.968 121 D HN 0.074 nan 8.370 nan 0.000 0.448 122 V N 0.979 120.610 119.914 -0.472 0.000 2.343 122 V HA -0.217 3.885 4.120 -0.030 0.000 0.247 122 V C 2.724 178.655 176.094 -0.272 0.000 1.051 122 V CA 1.509 63.614 62.300 -0.326 0.000 1.036 122 V CB -0.668 30.985 31.823 -0.284 0.000 0.654 122 V HN 0.227 nan 8.190 nan 0.000 0.451 123 L N 0.157 121.197 121.223 -0.306 0.000 1.990 123 L HA -0.224 4.098 4.340 -0.030 0.000 0.213 123 L C 2.469 179.230 176.870 -0.182 0.000 1.072 123 L CA 2.404 57.127 54.840 -0.196 0.000 0.755 123 L CB -0.951 41.049 42.059 -0.099 0.000 0.889 123 L HN 0.378 nan 8.230 nan 0.000 0.432 124 C N -1.509 117.707 119.300 -0.139 0.000 2.413 124 C HA -0.174 4.268 4.460 -0.030 0.000 0.277 124 C C 2.693 177.606 174.990 -0.129 0.000 1.228 124 C CA 1.025 59.989 59.018 -0.090 0.000 1.731 124 C CB -1.099 26.632 27.740 -0.014 0.000 2.042 124 C HN 0.560 nan 8.230 nan 0.000 0.468 125 V N 0.757 120.561 119.914 -0.183 0.000 2.287 125 V HA -0.242 3.860 4.120 -0.030 0.000 0.248 125 V C 2.399 178.380 176.094 -0.188 0.000 1.053 125 V CA 2.614 64.755 62.300 -0.264 0.000 1.027 125 V CB -1.637 29.818 31.823 -0.613 0.000 0.646 125 V HN 0.590 nan 8.190 nan 0.000 0.447 126 T N 0.832 115.258 114.554 -0.213 0.000 2.684 126 T HA -0.201 4.131 4.350 -0.030 0.000 0.267 126 T C 2.111 176.636 174.700 -0.293 0.000 1.036 126 T CA 1.932 63.902 62.100 -0.217 0.000 1.148 126 T CB -0.543 68.211 68.868 -0.189 0.000 0.863 126 T HN 0.607 nan 8.240 nan 0.000 0.436 127 A N 1.183 123.759 122.820 -0.405 0.000 1.933 127 A HA -0.076 4.225 4.320 -0.030 0.000 0.218 127 A C 2.628 179.937 177.584 -0.459 0.000 1.175 127 A CA 1.885 53.534 52.037 -0.648 0.000 0.628 127 A CB -0.852 17.389 19.000 -1.265 0.000 0.814 127 A HN 0.428 nan 8.150 nan 0.000 0.444 128 S N -0.468 115.055 115.700 -0.295 0.000 2.343 128 S HA -0.158 4.294 4.470 -0.030 0.000 0.219 128 S C 1.874 176.197 174.600 -0.462 0.000 1.033 128 S CA 1.543 59.589 58.200 -0.257 0.000 1.014 128 S CB -0.414 62.771 63.200 -0.025 0.000 0.915 128 S HN 0.544 nan 8.310 nan 0.000 0.435 129 I N 1.978 122.276 120.570 -0.454 0.000 2.493 129 I HA -0.093 4.059 4.170 -0.030 0.000 0.254 129 I C 1.958 177.855 176.117 -0.366 0.000 1.160 129 I CA 1.307 62.302 61.300 -0.509 0.000 1.445 129 I CB -0.500 37.350 38.000 -0.251 0.000 1.086 129 I HN 0.269 nan 8.210 nan 0.000 0.433 130 E N -0.607 119.404 120.200 -0.315 0.000 2.072 130 E HA -0.155 4.176 4.350 -0.030 0.000 0.190 130 E C 1.996 178.436 176.600 -0.267 0.000 0.982 130 E CA 1.674 57.911 56.400 -0.272 0.000 0.803 130 E CB -0.161 29.386 29.700 -0.256 0.000 0.755 130 E HN 0.464 nan 8.360 nan 0.000 0.453 131 T N 1.648 116.035 114.554 -0.277 0.000 2.788 131 T HA -0.115 4.216 4.350 -0.030 0.000 0.268 131 T C 1.956 176.522 174.700 -0.224 0.000 1.044 131 T CA 0.727 62.695 62.100 -0.221 0.000 1.139 131 T CB -0.145 68.642 68.868 -0.134 0.000 0.867 131 T HN 0.073 nan 8.240 nan 0.000 0.454 132 L N 0.334 121.397 121.223 -0.266 0.000 2.017 132 L HA -0.132 4.190 4.340 -0.030 0.000 0.208 132 L C 2.948 179.696 176.870 -0.202 0.000 1.073 132 L CA 0.970 55.666 54.840 -0.240 0.000 0.745 132 L CB -0.718 41.131 42.059 -0.351 0.000 0.894 132 L HN 0.364 nan 8.230 nan 0.000 0.432 133 C N -0.879 118.289 119.300 -0.219 0.000 2.393 133 C HA -0.183 4.259 4.460 -0.030 0.000 0.276 133 C C 2.832 177.711 174.990 -0.184 0.000 1.215 133 C CA 0.877 59.789 59.018 -0.178 0.000 1.743 133 C CB -0.588 27.046 27.740 -0.176 0.000 2.044 133 C HN 0.363 nan 8.230 nan 0.000 0.464 134 V N 0.893 120.653 119.914 -0.256 0.000 2.282 134 V HA -0.282 3.820 4.120 -0.030 0.000 0.249 134 V C 2.092 177.952 176.094 -0.390 0.000 1.057 134 V CA 2.414 64.492 62.300 -0.370 0.000 1.032 134 V CB -0.605 30.876 31.823 -0.570 0.000 0.645 134 V HN 0.537 nan 8.190 nan 0.000 0.447 135 I N 0.339 120.712 120.570 -0.329 0.000 2.118 135 I HA -0.311 3.840 4.170 -0.030 0.000 0.241 135 I C 2.668 178.760 176.117 -0.041 0.000 1.070 135 I CA 1.803 63.025 61.300 -0.129 0.000 1.327 135 I CB -0.645 37.345 38.000 -0.018 0.000 1.034 135 I HN 0.309 nan 8.210 nan 0.000 0.405 136 A N 0.603 123.390 122.820 -0.054 0.000 1.940 136 A HA -0.184 4.118 4.320 -0.030 0.000 0.219 136 A C 2.286 179.885 177.584 0.024 0.000 1.176 136 A CA 1.632 53.662 52.037 -0.011 0.000 0.631 136 A CB -0.835 18.144 19.000 -0.034 0.000 0.814 136 A HN 0.437 nan 8.150 nan 0.000 0.446 137 I N -0.650 119.914 120.570 -0.009 0.000 2.286 137 I HA -0.202 3.950 4.170 -0.030 0.000 0.245 137 I C 2.236 178.429 176.117 0.128 0.000 1.104 137 I CA 1.645 62.974 61.300 0.049 0.000 1.397 137 I CB -0.367 37.629 38.000 -0.006 0.000 1.072 137 I HN 0.419 nan 8.210 nan 0.000 0.417 138 D N 0.840 121.296 120.400 0.094 0.000 2.116 138 D HA -0.227 4.395 4.640 -0.030 0.000 0.193 138 D C 2.339 178.742 176.300 0.172 0.000 0.998 138 D CA 1.457 55.597 54.000 0.232 0.000 0.836 138 D CB 0.156 41.125 40.800 0.281 0.000 0.951 138 D HN -0.002 nan 8.370 nan 0.000 0.449 139 R N -0.705 119.854 120.500 0.098 0.000 2.090 139 R HA -0.126 4.196 4.340 -0.030 0.000 0.228 139 R C 2.242 178.553 176.300 0.020 0.000 1.110 139 R CA 0.889 57.004 56.100 0.025 0.000 0.973 139 R CB -1.273 29.048 30.300 0.034 0.000 0.869 139 R HN 0.448 nan 8.270 nan 0.000 0.440 140 Y N 1.189 121.474 120.300 -0.026 0.000 2.181 140 Y HA -0.203 4.327 4.550 -0.033 0.000 0.288 140 Y C 2.194 178.089 175.900 -0.008 0.000 1.146 140 Y CA 1.339 59.424 58.100 -0.024 0.000 1.164 140 Y CB -0.343 38.109 38.460 -0.013 0.000 0.982 140 Y HN -0.046 nan 8.280 nan 0.000 0.515 141 L N 0.103 121.398 121.223 0.120 0.000 2.017 141 L HA -0.143 4.179 4.340 -0.030 0.000 0.208 141 L C 2.581 179.424 176.870 -0.045 0.000 1.073 141 L CA 2.038 56.944 54.840 0.111 0.000 0.745 141 L CB -0.984 41.274 42.059 0.331 0.000 0.894 141 L HN 0.281 nan 8.230 nan 0.000 0.432 142 A N -0.974 121.654 122.820 -0.320 0.000 1.969 142 A HA -0.176 4.126 4.320 -0.030 0.000 0.218 142 A C 2.318 179.694 177.584 -0.346 0.000 1.169 142 A CA 1.786 53.376 52.037 -0.746 0.000 0.635 142 A CB -0.775 17.523 19.000 -1.170 0.000 0.810 142 A HN 0.498 nan 8.150 nan 0.000 0.445 143 I N -0.243 120.170 120.570 -0.261 0.000 2.876 143 I HA -0.117 4.034 4.170 -0.030 0.000 0.264 143 I C 2.233 178.225 176.117 -0.210 0.000 1.204 143 I CA 1.775 62.954 61.300 -0.202 0.000 1.485 143 I CB 0.196 38.091 38.000 -0.175 0.000 1.103 143 I HN 0.549 nan 8.210 nan 0.000 0.446 144 T N -4.484 109.902 114.554 -0.280 0.000 2.985 144 T HA 0.207 4.539 4.350 -0.030 0.000 0.254 144 T C 0.659 175.287 174.700 -0.121 0.000 1.021 144 T CA -0.111 61.835 62.100 -0.256 0.000 0.957 144 T CB 0.245 68.833 68.868 -0.466 0.000 1.047 144 T HN 0.064 nan 8.240 nan 0.000 0.511 145 S N 2.517 118.181 115.700 -0.061 0.000 2.407 145 S HA 0.351 4.803 4.470 -0.030 0.000 0.166 145 S C -2.309 172.350 174.600 0.097 0.000 1.445 145 S CA -0.816 57.407 58.200 0.039 0.000 1.260 145 S CB 1.485 64.725 63.200 0.066 0.000 1.401 145 S HN 0.157 nan 8.310 nan 0.000 0.379 146 P HA -0.152 nan 4.420 nan 0.000 0.217 146 P C 1.180 178.609 177.300 0.214 0.000 1.148 146 P CA 1.003 64.164 63.100 0.103 0.000 0.828 146 P CB 0.059 31.796 31.700 0.062 0.000 0.783 147 F N 0.784 120.770 119.950 0.061 0.000 2.128 147 F HA -0.043 4.477 4.527 -0.012 0.000 0.295 147 F C 2.399 178.242 175.800 0.071 0.000 1.100 147 F CA 1.225 59.261 58.000 0.059 0.000 1.260 147 F CB -0.400 38.618 39.000 0.031 0.000 1.009 147 F HN -0.311 nan 8.300 nan 0.000 0.476 148 R N -0.649 119.878 120.500 0.046 0.000 2.073 148 R HA -0.238 4.084 4.340 -0.030 0.000 0.234 148 R C 2.175 178.445 176.300 -0.050 0.000 1.134 148 R CA 1.806 57.875 56.100 -0.051 0.000 0.952 148 R CB -1.631 28.695 30.300 0.043 0.000 0.850 148 R HN 0.429 nan 8.270 nan 0.000 0.433 149 Y N 2.041 122.305 120.300 -0.061 0.000 2.102 149 Y HA -0.377 4.169 4.550 -0.006 0.000 0.280 149 Y C 2.678 178.530 175.900 -0.079 0.000 1.178 149 Y CA 2.432 60.506 58.100 -0.043 0.000 1.146 149 Y CB -0.342 38.111 38.460 -0.010 0.000 0.968 149 Y HN 0.074 nan 8.280 nan 0.000 0.504 150 Q N 0.416 120.238 119.800 0.036 0.000 2.112 150 Q HA -0.188 4.133 4.340 -0.030 0.000 0.206 150 Q C 1.952 177.819 176.000 -0.222 0.000 0.987 150 Q CA 2.439 58.196 55.803 -0.076 0.000 0.858 150 Q CB -0.500 28.194 28.738 -0.075 0.000 0.905 150 Q HN 0.532 nan 8.270 nan 0.000 0.420 151 S N -1.935 113.574 115.700 -0.319 0.000 2.572 151 S HA 0.261 4.712 4.470 -0.030 0.000 0.228 151 S C 1.175 175.648 174.600 -0.212 0.000 0.963 151 S CA -0.236 57.792 58.200 -0.285 0.000 0.939 151 S CB 0.346 63.314 63.200 -0.386 0.000 0.804 151 S HN 0.344 nan 8.310 nan 0.000 0.480 152 L N -0.475 120.612 121.223 -0.226 0.000 2.766 152 L HA 0.441 4.762 4.340 -0.030 0.000 0.241 152 L C 0.323 177.055 176.870 -0.230 0.000 1.080 152 L CA 0.179 54.906 54.840 -0.188 0.000 0.909 152 L CB 0.280 42.255 42.059 -0.141 0.000 1.277 152 L HN 0.307 nan 8.230 nan 0.000 0.510 153 M N 1.796 121.166 119.600 -0.384 0.000 2.094 153 M HA 0.255 4.717 4.480 -0.030 0.000 0.348 153 M C 0.127 176.282 176.300 -0.241 0.000 1.267 153 M CA 0.239 55.303 55.300 -0.395 0.000 1.125 153 M CB 0.513 32.606 32.600 -0.844 0.000 1.527 153 M HN 0.102 nan 8.290 nan 0.000 0.447 154 T N 0.558 115.024 114.554 -0.146 0.000 2.926 154 T HA 0.562 4.894 4.350 -0.030 0.000 0.289 154 T C 1.151 175.801 174.700 -0.084 0.000 1.054 154 T CA -0.827 61.212 62.100 -0.102 0.000 1.015 154 T CB 2.213 71.033 68.868 -0.080 0.000 1.167 154 T HN 0.683 nan 8.240 nan 0.000 0.526 155 R N 0.237 120.693 120.500 -0.074 0.000 2.083 155 R HA -0.068 4.254 4.340 -0.030 0.000 0.237 155 R C 2.705 178.971 176.300 -0.056 0.000 1.137 155 R CA 1.603 57.659 56.100 -0.073 0.000 0.951 155 R CB -1.025 29.237 30.300 -0.062 0.000 0.851 155 R HN 0.825 nan 8.270 nan 0.000 0.434 156 A N 1.185 123.979 122.820 -0.043 0.000 1.908 156 A HA -0.190 4.111 4.320 -0.030 0.000 0.218 156 A C 2.120 179.695 177.584 -0.015 0.000 1.181 156 A CA 1.351 53.372 52.037 -0.027 0.000 0.627 156 A CB -0.374 18.610 19.000 -0.025 0.000 0.818 156 A HN 0.248 nan 8.150 nan 0.000 0.445 157 R N -0.895 119.592 120.500 -0.020 0.000 2.090 157 R HA 0.036 4.357 4.340 -0.030 0.000 0.228 157 R C 2.507 178.832 176.300 0.041 0.000 1.110 157 R CA 0.959 57.059 56.100 0.001 0.000 0.973 157 R CB -0.405 29.884 30.300 -0.018 0.000 0.869 157 R HN 0.508 nan 8.270 nan 0.000 0.440 158 A N 1.610 124.440 122.820 0.016 0.000 1.940 158 A HA -0.211 4.091 4.320 -0.030 0.000 0.219 158 A C 1.931 179.552 177.584 0.062 0.000 1.176 158 A CA 1.451 53.506 52.037 0.030 0.000 0.631 158 A CB -0.257 18.628 19.000 -0.191 0.000 0.814 158 A HN 0.186 nan 8.150 nan 0.000 0.446 159 K N -0.579 119.830 120.400 0.016 0.000 2.057 159 K HA -0.056 4.245 4.320 -0.030 0.000 0.207 159 K C 1.853 178.500 176.600 0.078 0.000 1.049 159 K CA 1.322 57.633 56.287 0.040 0.000 0.931 159 K CB -0.299 32.205 32.500 0.006 0.000 0.714 159 K HN 0.305 nan 8.250 nan 0.000 0.440 160 V N 1.763 121.717 119.914 0.066 0.000 2.332 160 V HA -0.276 3.826 4.120 -0.030 0.000 0.248 160 V C 2.132 178.288 176.094 0.103 0.000 1.055 160 V CA 1.681 64.022 62.300 0.069 0.000 1.038 160 V CB -0.419 31.431 31.823 0.045 0.000 0.651 160 V HN 0.288 nan 8.190 nan 0.000 0.450 161 I N -0.366 120.290 120.570 0.143 0.000 2.127 161 I HA -0.284 3.868 4.170 -0.030 0.000 0.241 161 I C 2.347 178.581 176.117 0.195 0.000 1.075 161 I CA 1.982 63.382 61.300 0.166 0.000 1.334 161 I CB -0.423 37.724 38.000 0.245 0.000 1.040 161 I HN 0.219 nan 8.210 nan 0.000 0.405 162 I N 0.383 121.131 120.570 0.296 0.000 2.113 162 I HA -0.396 3.756 4.170 -0.030 0.000 0.242 162 I C 2.691 179.009 176.117 0.334 0.000 1.064 162 I CA 1.625 63.125 61.300 0.334 0.000 1.320 162 I CB -0.506 37.689 38.000 0.324 0.000 1.028 162 I HN 0.390 nan 8.210 nan 0.000 0.406 163 C N -0.147 119.288 119.300 0.226 0.000 2.425 163 C HA -0.137 4.305 4.460 -0.030 0.000 0.277 163 C C 2.964 178.064 174.990 0.183 0.000 1.280 163 C CA 1.423 60.561 59.018 0.200 0.000 1.744 163 C CB -1.274 26.531 27.740 0.109 0.000 1.989 163 C HN 0.531 nan 8.230 nan 0.000 0.491 164 T N 0.870 115.501 114.554 0.129 0.000 2.821 164 T HA -0.112 4.219 4.350 -0.030 0.000 0.267 164 T C 1.890 176.628 174.700 0.063 0.000 1.046 164 T CA 1.371 63.520 62.100 0.081 0.000 1.139 164 T CB -0.256 68.642 68.868 0.051 0.000 0.871 164 T HN 0.364 nan 8.240 nan 0.000 0.454 165 V N 0.014 119.961 119.914 0.054 0.000 2.255 165 V HA -0.195 3.907 4.120 -0.030 0.000 0.247 165 V C 2.122 178.163 176.094 -0.088 0.000 1.051 165 V CA 1.605 63.870 62.300 -0.058 0.000 1.018 165 V CB -0.754 30.994 31.823 -0.124 0.000 0.641 165 V HN 0.589 nan 8.190 nan 0.000 0.445 166 W N 0.015 121.326 121.300 0.019 0.000 2.342 166 W HA -0.130 4.508 4.660 -0.036 0.000 0.297 166 W C 2.614 179.149 176.519 0.028 0.000 1.213 166 W CA 1.695 59.056 57.345 0.026 0.000 1.251 166 W CB -0.697 28.782 29.460 0.032 0.000 1.136 166 W HN 0.219 nan 8.180 nan 0.000 0.526 167 A N 0.293 123.241 122.820 0.212 0.000 1.858 167 A HA -0.193 4.109 4.320 -0.030 0.000 0.216 167 A C 1.866 179.499 177.584 0.082 0.000 1.190 167 A CA 1.919 54.033 52.037 0.128 0.000 0.617 167 A CB -1.013 18.043 19.000 0.093 0.000 0.827 167 A HN 0.266 nan 8.150 nan 0.000 0.443 168 I N -0.295 120.301 120.570 0.043 0.000 2.286 168 I HA -0.218 3.934 4.170 -0.030 0.000 0.248 168 I C 2.692 178.809 176.117 -0.001 0.000 1.115 168 I CA 1.386 62.693 61.300 0.012 0.000 1.392 168 I CB -0.224 37.763 38.000 -0.021 0.000 1.065 168 I HN 0.215 nan 8.210 nan 0.000 0.418 169 S N 0.529 116.208 115.700 -0.035 0.000 2.368 169 S HA -0.163 4.289 4.470 -0.030 0.000 0.225 169 S C 2.251 176.872 174.600 0.034 0.000 1.030 169 S CA 1.380 59.538 58.200 -0.071 0.000 0.999 169 S CB -0.334 62.731 63.200 -0.226 0.000 0.844 169 S HN 0.548 nan 8.310 nan 0.000 0.459 170 A N 1.154 124.056 122.820 0.136 0.000 1.898 170 A HA -0.012 4.290 4.320 -0.030 0.000 0.216 170 A C 2.091 179.801 177.584 0.210 0.000 1.181 170 A CA 1.204 53.403 52.037 0.269 0.000 0.620 170 A CB -0.704 18.448 19.000 0.252 0.000 0.819 170 A HN 0.411 nan 8.150 nan 0.000 0.442 171 L N -0.265 121.030 121.223 0.121 0.000 1.989 171 L HA -0.127 4.195 4.340 -0.030 0.000 0.211 171 L C 2.338 179.265 176.870 0.095 0.000 1.071 171 L CA 2.028 56.925 54.840 0.094 0.000 0.749 171 L CB -0.493 41.607 42.059 0.068 0.000 0.890 171 L HN 0.145 nan 8.230 nan 0.000 0.431 172 V N -0.819 119.139 119.914 0.072 0.000 3.041 172 V HA -0.130 3.972 4.120 -0.030 0.000 0.260 172 V C 2.373 178.503 176.094 0.059 0.000 1.105 172 V CA 1.358 63.696 62.300 0.063 0.000 1.125 172 V CB -0.208 31.626 31.823 0.020 0.000 0.730 172 V HN 0.782 nan 8.190 nan 0.000 0.479 173 S N -1.672 114.050 115.700 0.036 0.000 2.620 173 S HA 0.068 4.520 4.470 -0.030 0.000 0.234 173 S C 1.840 176.380 174.600 -0.100 0.000 1.064 173 S CA 0.312 58.482 58.200 -0.051 0.000 0.920 173 S CB -0.515 62.588 63.200 -0.163 0.000 0.826 173 S HN 0.324 nan 8.310 nan 0.000 0.557 174 F N 2.022 121.937 119.950 -0.058 0.000 2.084 174 F HA 0.160 4.668 4.527 -0.031 0.000 0.296 174 F C 2.459 178.199 175.800 -0.100 0.000 1.111 174 F CA 1.019 58.969 58.000 -0.085 0.000 1.224 174 F CB -0.399 38.567 39.000 -0.056 0.000 0.991 174 F HN 0.161 nan 8.300 nan 0.000 0.471 175 L N 0.642 121.931 121.223 0.110 0.000 2.012 175 L HA -0.145 4.177 4.340 -0.030 0.000 0.210 175 L C -0.521 176.179 176.870 -0.283 0.000 1.073 175 L CA 2.358 57.154 54.840 -0.074 0.000 0.748 175 L CB -2.312 39.692 42.059 -0.091 0.000 0.891 175 L HN 0.050 nan 8.230 nan 0.000 0.431 176 P HA -0.075 nan 4.420 nan 0.000 0.223 176 P C 2.009 179.301 177.300 -0.014 0.000 1.151 176 P CA 1.100 64.064 63.100 -0.227 0.000 0.787 176 P CB 0.211 32.124 31.700 0.355 0.000 0.788 177 I N -1.536 119.018 120.570 -0.026 0.000 2.296 177 I HA -0.127 4.024 4.170 -0.030 0.000 0.242 177 I C 2.181 178.277 176.117 -0.035 0.000 1.087 177 I CA 1.144 62.389 61.300 -0.091 0.000 1.393 177 I CB -0.441 37.344 38.000 -0.359 0.000 1.093 177 I HN -0.114 nan 8.210 nan 0.000 0.421 178 M N -0.302 119.271 119.600 -0.045 0.000 2.279 178 M HA -0.160 4.302 4.480 -0.030 0.000 0.264 178 M C 1.941 178.265 176.300 0.039 0.000 1.062 178 M CA 1.628 56.938 55.300 0.017 0.000 1.099 178 M CB -0.658 31.993 32.600 0.086 0.000 1.394 178 M HN 0.290 nan 8.290 nan 0.000 0.426 179 M N -1.157 118.381 119.600 -0.103 0.000 2.453 179 M HA 0.049 4.511 4.480 -0.030 0.000 0.239 179 M C -0.205 176.087 176.300 -0.014 0.000 1.151 179 M CA 0.200 55.412 55.300 -0.147 0.000 0.989 179 M CB -0.244 32.007 32.600 -0.582 0.000 1.548 179 M HN 0.354 nan 8.290 nan 0.000 0.479 180 H N -2.654 116.391 119.070 -0.041 0.000 2.958 180 H HA -0.218 4.319 4.556 -0.030 0.000 0.274 180 H C 0.294 175.572 175.328 -0.084 0.000 1.184 180 H CA 0.741 56.684 56.048 -0.176 0.000 1.143 180 H CB -1.553 28.074 29.762 -0.225 0.000 1.297 180 H HN 0.569 nan 8.280 nan 0.000 0.356 181 W N 0.825 122.173 121.300 0.081 0.000 2.525 181 W HA -0.105 4.536 4.660 -0.031 0.000 0.259 181 W C 2.167 178.695 176.519 0.014 0.000 1.253 181 W CA 0.961 58.352 57.345 0.078 0.000 1.262 181 W CB -0.903 28.673 29.460 0.193 0.000 1.122 181 W HN 0.601 nan 8.180 nan 0.000 0.607 182 W N 0.831 122.082 121.300 -0.082 0.000 2.770 182 W HA 0.199 4.841 4.660 -0.030 0.000 0.256 182 W C 0.596 176.945 176.519 -0.284 0.000 1.291 182 W CA -0.288 56.758 57.345 -0.498 0.000 1.396 182 W CB -1.047 27.761 29.460 -1.086 0.000 1.114 182 W HN -0.292 nan 8.180 nan 0.000 0.637 183 R N 1.737 121.748 120.500 -0.816 0.000 2.679 183 R HA 0.114 4.436 4.340 -0.030 0.000 0.269 183 R C -0.747 175.441 176.300 -0.186 0.000 1.076 183 R CA 0.056 55.690 56.100 -0.778 0.000 1.160 183 R CB 0.440 30.167 30.300 -0.954 0.000 1.054 183 R HN -0.161 nan 8.270 nan 0.000 0.507 184 D N -0.442 119.992 120.400 0.057 0.000 2.350 184 D HA 0.087 4.708 4.640 -0.030 0.000 0.238 184 D C 0.156 176.500 176.300 0.073 0.000 0.989 184 D CA -0.455 53.584 54.000 0.065 0.000 0.921 184 D CB 1.774 42.611 40.800 0.062 0.000 1.297 184 D HN 0.415 nan 8.370 nan 0.000 0.490 185 E N 0.214 120.426 120.200 0.020 0.000 2.318 185 E HA -0.010 4.321 4.350 -0.030 0.000 0.193 185 E C -0.163 176.430 176.600 -0.012 0.000 0.998 185 E CA 0.041 56.445 56.400 0.007 0.000 0.859 185 E CB 0.178 29.875 29.700 -0.005 0.000 0.812 185 E HN 0.403 nan 8.360 nan 0.000 0.492 186 D N 0.201 120.586 120.400 -0.024 0.000 2.533 186 D HA -0.073 4.549 4.640 -0.030 0.000 0.236 186 D C -1.716 174.545 176.300 -0.066 0.000 1.137 186 D CA -1.002 52.973 54.000 -0.042 0.000 0.867 186 D CB 1.244 42.017 40.800 -0.045 0.000 1.170 186 D HN 0.028 nan 8.370 nan 0.000 0.474 187 P HA -0.089 nan 4.420 nan 0.000 0.221 187 P C 1.142 178.394 177.300 -0.080 0.000 1.150 187 P CA 0.731 63.796 63.100 -0.058 0.000 0.800 187 P CB 0.374 32.053 31.700 -0.035 0.000 0.787 188 Q N -0.362 119.393 119.800 -0.075 0.000 2.119 188 Q HA -0.069 4.253 4.340 -0.030 0.000 0.201 188 Q C 2.181 178.095 176.000 -0.143 0.000 0.972 188 Q CA 1.792 57.547 55.803 -0.079 0.000 0.847 188 Q CB -1.275 27.434 28.738 -0.048 0.000 0.903 188 Q HN 0.209 nan 8.270 nan 0.000 0.433 189 A N 0.546 123.243 122.820 -0.204 0.000 1.897 189 A HA -0.078 4.224 4.320 -0.030 0.000 0.215 189 A C 2.243 179.358 177.584 -0.781 0.000 1.181 189 A CA 0.830 52.612 52.037 -0.424 0.000 0.620 189 A CB -0.649 18.154 19.000 -0.328 0.000 0.821 189 A HN 0.310 nan 8.150 nan 0.000 0.443 190 L N -0.688 120.261 121.223 -0.456 0.000 2.131 190 L HA -0.192 4.129 4.340 -0.030 0.000 0.210 190 L C 2.534 179.289 176.870 -0.192 0.000 1.092 190 L CA 1.471 56.133 54.840 -0.296 0.000 0.759 190 L CB -0.329 41.681 42.059 -0.081 0.000 0.903 190 L HN 0.356 nan 8.230 nan 0.000 0.435 191 K N -0.886 119.417 120.400 -0.162 0.000 2.057 191 K HA -0.230 4.072 4.320 -0.030 0.000 0.207 191 K C 2.322 178.885 176.600 -0.062 0.000 1.049 191 K CA 1.711 57.951 56.287 -0.078 0.000 0.931 191 K CB -0.378 32.090 32.500 -0.055 0.000 0.714 191 K HN 0.410 nan 8.250 nan 0.000 0.440 192 c N 0.515 119.034 118.600 -0.135 0.000 2.440 192 c HA -0.097 4.455 4.570 -0.030 0.000 0.278 192 c C 2.425 176.566 174.090 0.084 0.000 1.295 192 c CA 0.435 56.738 56.329 -0.043 0.000 1.738 192 c CB -0.900 41.578 42.510 -0.054 0.000 1.987 192 c HN 0.441 nan 8.230 nan 0.000 0.492 193 Y N 1.228 121.578 120.300 0.083 0.000 2.293 193 Y HA -0.050 4.482 4.550 -0.030 0.000 0.291 193 Y C 2.659 178.613 175.900 0.090 0.000 1.137 193 Y CA 1.230 59.387 58.100 0.095 0.000 1.202 193 Y CB -1.271 37.220 38.460 0.051 0.000 0.990 193 Y HN 0.500 nan 8.280 nan 0.000 0.537 194 Q N -0.386 119.527 119.800 0.188 0.000 2.187 194 Q HA -0.086 4.235 4.340 -0.030 0.000 0.199 194 Q C 0.309 176.382 176.000 0.122 0.000 0.957 194 Q CA 0.643 56.527 55.803 0.135 0.000 0.857 194 Q CB -0.060 28.730 28.738 0.086 0.000 0.929 194 Q HN 0.233 nan 8.270 nan 0.000 0.453 195 D N 1.307 121.773 120.400 0.111 0.000 2.363 195 D HA 0.005 4.627 4.640 -0.030 0.000 0.263 195 D C -1.921 174.467 176.300 0.147 0.000 1.258 195 D CA -1.793 52.272 54.000 0.109 0.000 0.907 195 D CB 1.188 42.041 40.800 0.089 0.000 1.107 195 D HN -0.053 nan 8.370 nan 0.000 0.495 196 P HA 0.101 nan 4.420 nan 0.000 0.237 196 P C 0.973 178.418 177.300 0.242 0.000 1.178 196 P CA 0.379 63.596 63.100 0.194 0.000 0.766 196 P CB 0.459 32.259 31.700 0.165 0.000 0.876 197 G N -1.796 107.121 108.800 0.194 0.000 3.088 197 G HA2 -0.007 3.935 3.960 -0.030 0.000 0.217 197 G HA3 -0.007 3.935 3.960 -0.030 0.000 0.217 197 G C -0.124 174.921 174.900 0.241 0.000 1.159 197 G CA 0.047 45.276 45.100 0.215 0.000 0.760 197 G HN 0.330 nan 8.290 nan 0.000 0.550 198 c N 0.497 119.218 118.600 0.202 0.000 2.347 198 c HA 0.613 5.165 4.570 -0.030 0.000 0.353 198 c C 0.683 174.863 174.090 0.149 0.000 1.273 198 c CA -0.797 55.641 56.329 0.181 0.000 1.861 198 c CB -0.155 42.444 42.510 0.149 0.000 2.420 198 c HN 0.274 nan 8.230 nan 0.000 0.542 199 c N 6.870 125.544 118.600 0.123 0.000 3.290 199 c HA 0.362 4.913 4.570 -0.030 0.000 0.206 199 c C -0.234 173.942 174.090 0.144 0.000 1.639 199 c CA -0.463 55.837 56.329 -0.048 0.000 1.408 199 c CB -1.686 40.462 42.510 -0.604 0.000 2.197 199 c HN 0.935 nan 8.230 nan 0.000 0.508 200 D N 0.606 121.142 120.400 0.227 0.000 2.175 200 D HA 0.222 4.843 4.640 -0.030 0.000 0.248 200 D C -0.454 176.076 176.300 0.384 0.000 1.047 200 D CA -0.264 53.905 54.000 0.282 0.000 0.883 200 D CB 1.007 41.949 40.800 0.237 0.000 1.180 200 D HN 0.406 nan 8.370 nan 0.000 0.438 201 F N 4.726 124.760 119.950 0.139 0.000 2.759 201 F HA 0.162 4.671 4.527 -0.030 0.000 0.322 201 F C -0.472 175.480 175.800 0.253 0.000 1.199 201 F CA -0.868 57.178 58.000 0.075 0.000 1.272 201 F CB -0.367 38.557 39.000 -0.128 0.000 1.467 201 F HN -0.033 nan 8.300 nan 0.000 0.561 202 V N 2.389 122.495 119.914 0.321 0.000 2.446 202 V HA 0.216 4.318 4.120 -0.030 0.000 0.276 202 V C 0.603 176.812 176.094 0.191 0.000 1.030 202 V CA 0.058 62.486 62.300 0.214 0.000 1.033 202 V CB -0.142 31.792 31.823 0.185 0.000 0.993 202 V HN 0.591 nan 8.190 nan 0.000 0.477 203 T N 1.375 115.945 114.554 0.026 0.000 2.912 203 T HA 0.543 4.874 4.350 -0.030 0.000 0.288 203 T C -0.228 174.506 174.700 0.056 0.000 1.030 203 T CA -0.987 61.114 62.100 0.002 0.000 1.020 203 T CB 1.604 70.380 68.868 -0.154 0.000 1.056 203 T HN 0.754 nan 8.240 nan 0.000 0.480 204 N N 1.159 119.898 118.700 0.065 0.000 2.415 204 N HA 0.168 4.890 4.740 -0.030 0.000 0.248 204 N C 1.024 176.581 175.510 0.077 0.000 1.271 204 N CA -0.720 52.365 53.050 0.059 0.000 0.913 204 N CB 0.579 39.093 38.487 0.046 0.000 1.129 204 N HN 0.661 nan 8.380 nan 0.000 0.444 205 R N 0.611 121.119 120.500 0.013 0.000 2.127 205 R HA -0.163 4.159 4.340 -0.030 0.000 0.238 205 R C 1.908 178.213 176.300 0.009 0.000 1.134 205 R CA 1.563 57.646 56.100 -0.028 0.000 0.975 205 R CB -0.648 29.583 30.300 -0.114 0.000 0.865 205 R HN 0.777 nan 8.270 nan 0.000 0.447 206 A N 0.479 123.324 122.820 0.040 0.000 1.877 206 A HA -0.221 4.080 4.320 -0.030 0.000 0.216 206 A C 1.998 179.648 177.584 0.109 0.000 1.186 206 A CA 1.212 53.279 52.037 0.050 0.000 0.620 206 A CB -0.761 18.264 19.000 0.043 0.000 0.822 206 A HN 0.440 nan 8.150 nan 0.000 0.443 207 Y N 0.605 120.943 120.300 0.064 0.000 2.181 207 Y HA -0.084 4.448 4.550 -0.031 0.000 0.288 207 Y C 2.661 178.625 175.900 0.106 0.000 1.146 207 Y CA 1.258 59.429 58.100 0.118 0.000 1.164 207 Y CB -0.458 38.103 38.460 0.169 0.000 0.982 207 Y HN 0.332 nan 8.280 nan 0.000 0.515 208 A N 0.570 123.521 122.820 0.219 0.000 1.859 208 A HA -0.238 4.064 4.320 -0.030 0.000 0.217 208 A C 2.239 179.858 177.584 0.058 0.000 1.198 208 A CA 2.407 54.527 52.037 0.138 0.000 0.629 208 A CB -1.238 17.820 19.000 0.096 0.000 0.830 208 A HN 0.560 nan 8.150 nan 0.000 0.446 209 I N -0.332 120.261 120.570 0.038 0.000 2.142 209 I HA -0.254 3.898 4.170 -0.030 0.000 0.240 209 I C 3.015 179.148 176.117 0.027 0.000 1.078 209 I CA 1.108 62.437 61.300 0.048 0.000 1.343 209 I CB -0.534 37.481 38.000 0.025 0.000 1.046 209 I HN 0.359 nan 8.210 nan 0.000 0.405 210 A N 1.017 123.821 122.820 -0.026 0.000 1.859 210 A HA -0.311 3.991 4.320 -0.030 0.000 0.217 210 A C 2.533 180.050 177.584 -0.113 0.000 1.198 210 A CA 3.033 55.035 52.037 -0.058 0.000 0.629 210 A CB -1.244 17.721 19.000 -0.058 0.000 0.830 210 A HN 0.545 nan 8.150 nan 0.000 0.446 211 S N -0.790 114.728 115.700 -0.303 0.000 2.383 211 S HA -0.119 4.333 4.470 -0.030 0.000 0.227 211 S C 2.051 176.621 174.600 -0.049 0.000 1.026 211 S CA 1.665 59.685 58.200 -0.300 0.000 0.981 211 S CB -0.698 62.085 63.200 -0.696 0.000 0.818 211 S HN 0.460 nan 8.310 nan 0.000 0.472 212 S N 2.161 117.906 115.700 0.075 0.000 2.348 212 S HA 0.047 4.498 4.470 -0.030 0.000 0.221 212 S C 1.819 176.533 174.600 0.190 0.000 1.033 212 S CA 1.564 59.892 58.200 0.214 0.000 1.010 212 S CB -0.595 62.864 63.200 0.432 0.000 0.891 212 S HN 0.534 nan 8.310 nan 0.000 0.442 213 I N 0.787 121.490 120.570 0.222 0.000 2.163 213 I HA -0.193 3.959 4.170 -0.030 0.000 0.243 213 I C 2.063 178.215 176.117 0.059 0.000 1.085 213 I CA 1.365 62.779 61.300 0.191 0.000 1.347 213 I CB -0.299 37.751 38.000 0.084 0.000 1.044 213 I HN 0.241 nan 8.210 nan 0.000 0.408 214 I N 0.034 120.605 120.570 0.003 0.000 2.406 214 I HA -0.215 3.937 4.170 -0.030 0.000 0.249 214 I C 2.596 178.671 176.117 -0.070 0.000 1.122 214 I CA 1.399 62.679 61.300 -0.033 0.000 1.431 214 I CB -0.068 37.916 38.000 -0.027 0.000 1.087 214 I HN 0.246 nan 8.210 nan 0.000 0.424 215 S N -0.793 114.857 115.700 -0.084 0.000 2.486 215 S HA 0.026 4.477 4.470 -0.030 0.000 0.220 215 S C 1.508 175.996 174.600 -0.186 0.000 1.011 215 S CA 0.084 58.212 58.200 -0.121 0.000 0.921 215 S CB -0.033 63.112 63.200 -0.092 0.000 0.785 215 S HN 0.454 nan 8.310 nan 0.000 0.517 216 F N -0.146 119.525 119.950 -0.465 0.000 2.347 216 F HA 0.382 4.891 4.527 -0.030 0.000 0.266 216 F C 1.547 177.062 175.800 -0.475 0.000 0.884 216 F CA -0.292 57.297 58.000 -0.686 0.000 1.123 216 F CB -0.236 37.806 39.000 -1.596 0.000 1.098 216 F HN 0.014 nan 8.300 nan 0.000 0.803 217 Y N 1.263 121.461 120.300 -0.170 0.000 2.181 217 Y HA -0.170 4.361 4.550 -0.031 0.000 0.288 217 Y C 2.359 178.126 175.900 -0.221 0.000 1.146 217 Y CA 2.135 60.137 58.100 -0.164 0.000 1.164 217 Y CB -0.708 37.754 38.460 0.003 0.000 0.982 217 Y HN 0.106 nan 8.280 nan 0.000 0.515 218 I N -0.179 120.367 120.570 -0.040 0.000 2.163 218 I HA -0.195 3.956 4.170 -0.030 0.000 0.240 218 I C -0.608 175.417 176.117 -0.153 0.000 1.081 218 I CA 0.965 62.215 61.300 -0.083 0.000 1.353 218 I CB -1.418 36.540 38.000 -0.071 0.000 1.054 218 I HN 0.137 nan 8.210 nan 0.000 0.407 219 P HA -0.149 nan 4.420 nan 0.000 0.218 219 P C 1.833 178.964 177.300 -0.280 0.000 1.149 219 P CA 1.043 64.002 63.100 -0.236 0.000 0.817 219 P CB 0.030 31.573 31.700 -0.262 0.000 0.785 220 L N -0.943 120.025 121.223 -0.424 0.000 2.012 220 L HA -0.177 4.144 4.340 -0.030 0.000 0.210 220 L C 2.280 179.036 176.870 -0.191 0.000 1.073 220 L CA 1.811 56.401 54.840 -0.418 0.000 0.748 220 L CB -1.183 40.437 42.059 -0.732 0.000 0.891 220 L HN -0.148 nan 8.230 nan 0.000 0.431 221 L N -1.068 120.076 121.223 -0.132 0.000 1.994 221 L HA -0.257 4.065 4.340 -0.030 0.000 0.208 221 L C 2.465 179.312 176.870 -0.038 0.000 1.071 221 L CA 1.738 56.543 54.840 -0.058 0.000 0.745 221 L CB -0.544 41.483 42.059 -0.055 0.000 0.892 221 L HN 0.240 nan 8.230 nan 0.000 0.431 222 I N -0.701 119.821 120.570 -0.079 0.000 2.113 222 I HA -0.430 3.721 4.170 -0.030 0.000 0.242 222 I C 2.702 178.821 176.117 0.003 0.000 1.064 222 I CA 1.856 63.126 61.300 -0.050 0.000 1.320 222 I CB -0.295 37.647 38.000 -0.097 0.000 1.028 222 I HN 0.375 nan 8.210 nan 0.000 0.406 223 M N 0.632 120.195 119.600 -0.062 0.000 2.065 223 M HA -0.244 4.218 4.480 -0.030 0.000 0.259 223 M C 2.432 178.719 176.300 -0.021 0.000 1.069 223 M CA 2.080 57.342 55.300 -0.063 0.000 1.110 223 M CB -0.148 32.383 32.600 -0.115 0.000 1.328 223 M HN 0.137 nan 8.290 nan 0.000 0.405 224 I N -0.060 120.505 120.570 -0.009 0.000 2.091 224 I HA -0.363 3.789 4.170 -0.030 0.000 0.239 224 I C 2.331 178.469 176.117 0.035 0.000 1.061 224 I CA 1.927 63.233 61.300 0.010 0.000 1.317 224 I CB -0.640 37.370 38.000 0.016 0.000 1.031 224 I HN 0.333 nan 8.210 nan 0.000 0.401 225 F N 1.237 121.140 119.950 -0.079 0.000 2.063 225 F HA -0.310 4.197 4.527 -0.032 0.000 0.298 225 F C 2.395 178.134 175.800 -0.102 0.000 1.109 225 F CA 2.159 60.108 58.000 -0.084 0.000 1.212 225 F CB -0.563 38.382 39.000 -0.092 0.000 0.973 225 F HN -0.195 nan 8.300 nan 0.000 0.480 226 V N 0.549 120.448 119.914 -0.025 0.000 2.343 226 V HA -0.304 3.797 4.120 -0.030 0.000 0.247 226 V C 2.718 178.718 176.094 -0.157 0.000 1.051 226 V CA 1.869 64.050 62.300 -0.197 0.000 1.036 226 V CB -1.520 30.250 31.823 -0.088 0.000 0.654 226 V HN 0.552 nan 8.190 nan 0.000 0.451 227 A N -0.693 122.082 122.820 -0.075 0.000 2.015 227 A HA -0.060 4.242 4.320 -0.030 0.000 0.219 227 A C 2.176 179.746 177.584 -0.022 0.000 1.163 227 A CA 1.278 53.298 52.037 -0.028 0.000 0.646 227 A CB -0.384 18.607 19.000 -0.015 0.000 0.806 227 A HN 0.515 nan 8.150 nan 0.000 0.448 228 L N -1.052 120.118 121.223 -0.089 0.000 2.109 228 L HA -0.112 4.209 4.340 -0.030 0.000 0.207 228 L C 2.708 179.545 176.870 -0.056 0.000 1.086 228 L CA 0.688 55.476 54.840 -0.087 0.000 0.760 228 L CB -0.493 41.484 42.059 -0.138 0.000 0.910 228 L HN 0.308 nan 8.230 nan 0.000 0.437 229 R N -0.102 120.291 120.500 -0.179 0.000 2.096 229 R HA -0.105 4.217 4.340 -0.030 0.000 0.235 229 R C 2.204 178.577 176.300 0.122 0.000 1.127 229 R CA 1.009 57.065 56.100 -0.073 0.000 0.968 229 R CB -1.007 29.162 30.300 -0.220 0.000 0.861 229 R HN 0.237 nan 8.270 nan 0.000 0.440 230 V N 0.647 120.636 119.914 0.125 0.000 2.343 230 V HA -0.264 3.837 4.120 -0.030 0.000 0.247 230 V C 2.128 178.264 176.094 0.070 0.000 1.051 230 V CA 1.702 64.077 62.300 0.126 0.000 1.036 230 V CB -0.662 31.218 31.823 0.095 0.000 0.654 230 V HN 0.225 nan 8.190 nan 0.000 0.451 231 Y N 1.358 121.633 120.300 -0.043 0.000 2.114 231 Y HA -0.270 4.262 4.550 -0.031 0.000 0.284 231 Y C 2.760 178.635 175.900 -0.041 0.000 1.143 231 Y CA 2.348 60.414 58.100 -0.055 0.000 1.135 231 Y CB -0.343 38.090 38.460 -0.045 0.000 0.980 231 Y HN 0.134 nan 8.280 nan 0.000 0.499 232 R N 0.509 121.119 120.500 0.183 0.000 2.154 232 R HA -0.241 4.081 4.340 -0.030 0.000 0.236 232 R C 1.986 178.269 176.300 -0.028 0.000 1.121 232 R CA 2.364 58.505 56.100 0.069 0.000 0.915 232 R CB -0.587 29.761 30.300 0.079 0.000 0.856 232 R HN 0.319 nan 8.270 nan 0.000 0.431 233 E N -0.245 119.947 120.200 -0.012 0.000 2.401 233 E HA -0.140 4.192 4.350 -0.030 0.000 0.199 233 E C 1.528 178.088 176.600 -0.065 0.000 1.023 233 E CA 1.044 57.419 56.400 -0.041 0.000 0.859 233 E CB 0.085 29.747 29.700 -0.063 0.000 0.780 233 E HN 0.572 nan 8.360 nan 0.000 0.523 234 A N 0.399 123.149 122.820 -0.116 0.000 2.030 234 A HA -0.001 4.300 4.320 -0.030 0.000 0.215 234 A C 2.038 179.592 177.584 -0.051 0.000 1.164 234 A CA 0.554 52.500 52.037 -0.153 0.000 0.697 234 A CB 0.102 18.854 19.000 -0.414 0.000 0.827 234 A HN -0.003 nan 8.150 nan 0.000 0.457 235 K N -0.464 119.841 120.400 -0.157 0.000 2.284 235 K HA 0.074 4.376 4.320 -0.030 0.000 0.198 235 K C 1.112 177.681 176.600 -0.053 0.000 1.048 235 K CA 0.383 56.592 56.287 -0.131 0.000 0.987 235 K CB 0.162 32.503 32.500 -0.265 0.000 0.800 235 K HN 0.439 nan 8.250 nan 0.000 0.486 236 E N 0.676 120.851 120.200 -0.042 0.000 2.320 236 E HA -0.046 4.286 4.350 -0.030 0.000 0.189 236 E C 0.788 177.379 176.600 -0.015 0.000 1.100 236 E CA 0.068 56.455 56.400 -0.022 0.000 1.009 236 E CB 0.355 30.045 29.700 -0.016 0.000 1.145 236 E HN 0.279 nan 8.360 nan 0.000 0.454 237 Q N -0.822 118.977 119.800 -0.001 0.000 2.477 237 Q HA 0.116 4.438 4.340 -0.030 0.000 0.252 237 Q C 1.955 177.942 176.000 -0.022 0.000 0.869 237 Q CA -0.086 55.719 55.803 0.004 0.000 0.969 237 Q CB 0.467 29.240 28.738 0.058 0.000 1.144 237 Q HN 0.323 nan 8.270 nan 0.000 0.577 238 I N 1.949 122.506 120.570 -0.023 0.000 2.151 238 I HA -0.308 3.844 4.170 -0.030 0.000 0.243 238 I C 1.438 177.526 176.117 -0.048 0.000 1.080 238 I CA 1.250 62.514 61.300 -0.059 0.000 1.339 238 I CB -0.350 37.622 38.000 -0.048 0.000 1.039 238 I HN 0.190 nan 8.210 nan 0.000 0.409 279 R N 1.514 121.986 120.500 -0.047 0.000 2.154 279 R HA -0.072 4.250 4.340 -0.030 0.000 0.248 279 R C 1.664 177.925 176.300 -0.065 0.000 1.155 279 R CA 2.138 58.201 56.100 -0.062 0.000 0.979 279 R CB -0.630 29.640 30.300 -0.051 0.000 0.869 279 R HN 0.428 nan 8.270 nan 0.000 0.452 280 V N 0.804 120.690 119.914 -0.045 0.000 2.488 280 V HA -0.180 3.922 4.120 -0.030 0.000 0.246 280 V C 2.352 178.425 176.094 -0.036 0.000 1.046 280 V CA 1.272 63.550 62.300 -0.037 0.000 1.053 280 V CB -0.261 31.548 31.823 -0.024 0.000 0.679 280 V HN 0.262 nan 8.190 nan 0.000 0.458 281 M N -0.494 119.085 119.600 -0.035 0.000 2.195 281 M HA -0.175 4.287 4.480 -0.030 0.000 0.260 281 M C 1.811 178.087 176.300 -0.038 0.000 1.066 281 M CA 1.846 57.129 55.300 -0.029 0.000 1.089 281 M CB -0.855 31.729 32.600 -0.027 0.000 1.377 281 M HN 0.310 nan 8.290 nan 0.000 0.411 282 L N -1.329 119.847 121.223 -0.078 0.000 2.375 282 L HA 0.033 4.355 4.340 -0.030 0.000 0.215 282 L C 1.874 178.618 176.870 -0.211 0.000 1.108 282 L CA 0.881 55.631 54.840 -0.149 0.000 0.830 282 L CB -0.220 41.711 42.059 -0.213 0.000 0.959 282 L HN 0.189 nan 8.230 nan 0.000 0.457 283 M N -1.152 118.372 119.600 -0.126 0.000 2.236 283 M HA -0.076 4.386 4.480 -0.030 0.000 0.266 283 M C 2.312 178.619 176.300 0.012 0.000 1.070 283 M CA 1.148 56.405 55.300 -0.072 0.000 1.137 283 M CB -0.848 31.723 32.600 -0.049 0.000 1.378 283 M HN 0.250 nan 8.290 nan 0.000 0.426 284 R N 0.607 121.113 120.500 0.009 0.000 2.081 284 R HA -0.156 4.166 4.340 -0.030 0.000 0.235 284 R C 1.861 178.197 176.300 0.061 0.000 1.131 284 R CA 1.549 57.668 56.100 0.031 0.000 0.960 284 R CB -0.001 30.307 30.300 0.014 0.000 0.856 284 R HN 0.413 nan 8.270 nan 0.000 0.436 285 E N -1.108 119.136 120.200 0.073 0.000 2.106 285 E HA -0.173 4.158 4.350 -0.030 0.000 0.192 285 E C 1.855 178.560 176.600 0.175 0.000 0.984 285 E CA 1.097 57.564 56.400 0.112 0.000 0.806 285 E CB -0.018 29.757 29.700 0.125 0.000 0.750 285 E HN 0.554 nan 8.360 nan 0.000 0.458 286 H N -0.448 118.619 119.070 -0.005 0.000 2.462 286 H HA 0.001 4.539 4.556 -0.031 0.000 0.292 286 H C 1.881 177.219 175.328 0.017 0.000 1.049 286 H CA 0.659 56.705 56.048 -0.004 0.000 1.334 286 H CB 0.336 30.085 29.762 -0.021 0.000 1.404 286 H HN -0.042 nan 8.280 nan 0.000 0.544 287 K N 0.749 121.233 120.400 0.139 0.000 2.062 287 K HA -0.039 4.263 4.320 -0.030 0.000 0.205 287 K C 2.386 179.041 176.600 0.092 0.000 1.051 287 K CA 0.879 57.225 56.287 0.098 0.000 0.941 287 K CB 0.073 32.623 32.500 0.082 0.000 0.719 287 K HN 0.146 nan 8.250 nan 0.000 0.440 288 A N 1.034 123.908 122.820 0.091 0.000 1.877 288 A HA -0.159 4.142 4.320 -0.030 0.000 0.216 288 A C 2.062 179.694 177.584 0.081 0.000 1.186 288 A CA 1.249 53.343 52.037 0.094 0.000 0.620 288 A CB -0.698 18.352 19.000 0.083 0.000 0.822 288 A HN 0.199 nan 8.150 nan 0.000 0.443 289 L N -0.693 120.559 121.223 0.047 0.000 2.012 289 L HA -0.238 4.083 4.340 -0.030 0.000 0.210 289 L C 2.724 179.615 176.870 0.035 0.000 1.073 289 L CA 2.187 57.035 54.840 0.014 0.000 0.748 289 L CB -0.521 41.490 42.059 -0.080 0.000 0.891 289 L HN 0.490 nan 8.230 nan 0.000 0.431 290 K N -0.594 119.831 120.400 0.041 0.000 2.103 290 K HA -0.176 4.125 4.320 -0.030 0.000 0.207 290 K C 1.949 178.593 176.600 0.074 0.000 1.048 290 K CA 1.840 58.164 56.287 0.062 0.000 0.930 290 K CB 0.003 32.544 32.500 0.068 0.000 0.716 290 K HN 0.295 nan 8.250 nan 0.000 0.444 291 T N 2.207 116.813 114.554 0.087 0.000 2.607 291 T HA -0.190 4.142 4.350 -0.030 0.000 0.267 291 T C 1.814 176.579 174.700 0.108 0.000 1.049 291 T CA 1.735 63.897 62.100 0.105 0.000 1.162 291 T CB -0.330 68.625 68.868 0.146 0.000 0.863 291 T HN 0.182 nan 8.240 nan 0.000 0.424 292 L N 0.796 122.091 121.223 0.120 0.000 2.051 292 L HA -0.133 4.188 4.340 -0.030 0.000 0.214 292 L C 3.035 179.951 176.870 0.076 0.000 1.076 292 L CA 1.552 56.459 54.840 0.110 0.000 0.758 292 L CB -1.376 40.742 42.059 0.099 0.000 0.890 292 L HN 0.404 nan 8.230 nan 0.000 0.433 293 G N 0.604 109.444 108.800 0.067 0.000 2.476 293 G HA2 -0.273 3.668 3.960 -0.030 0.000 0.218 293 G HA3 -0.273 3.668 3.960 -0.030 0.000 0.218 293 G C 1.559 176.494 174.900 0.059 0.000 1.164 293 G CA 1.135 46.271 45.100 0.060 0.000 0.768 293 G HN 0.321 nan 8.290 nan 0.000 0.560 294 I N 0.802 121.408 120.570 0.059 0.000 2.252 294 I HA -0.117 4.035 4.170 -0.030 0.000 0.245 294 I C 2.566 178.715 176.117 0.053 0.000 1.102 294 I CA 0.326 61.657 61.300 0.051 0.000 1.385 294 I CB -0.142 37.882 38.000 0.040 0.000 1.064 294 I HN 0.066 nan 8.210 nan 0.000 0.414 295 I N 0.550 121.148 120.570 0.048 0.000 2.113 295 I HA -0.358 3.794 4.170 -0.030 0.000 0.242 295 I C 2.550 178.728 176.117 0.102 0.000 1.064 295 I CA 2.223 63.554 61.300 0.052 0.000 1.320 295 I CB -1.062 36.976 38.000 0.063 0.000 1.028 295 I HN 0.306 nan 8.210 nan 0.000 0.406 296 M N -0.110 119.537 119.600 0.078 0.000 2.200 296 M HA -0.055 4.407 4.480 -0.030 0.000 0.265 296 M C 2.322 178.711 176.300 0.148 0.000 1.066 296 M CA 1.735 57.086 55.300 0.085 0.000 1.127 296 M CB -0.821 31.798 32.600 0.030 0.000 1.379 296 M HN 0.303 nan 8.290 nan 0.000 0.420 297 G N -0.041 108.825 108.800 0.111 0.000 2.404 297 G HA2 -0.123 3.819 3.960 -0.030 0.000 0.215 297 G HA3 -0.123 3.819 3.960 -0.030 0.000 0.215 297 G C 1.506 176.486 174.900 0.133 0.000 1.174 297 G CA 0.634 45.797 45.100 0.105 0.000 0.780 297 G HN 0.286 nan 8.290 nan 0.000 0.537 298 V N 0.315 120.308 119.914 0.131 0.000 2.358 298 V HA -0.084 4.017 4.120 -0.030 0.000 0.246 298 V C 2.301 178.500 176.094 0.175 0.000 1.047 298 V CA 1.676 64.045 62.300 0.116 0.000 1.035 298 V CB -0.559 31.311 31.823 0.077 0.000 0.658 298 V HN 0.387 nan 8.190 nan 0.000 0.452 299 F N 1.393 121.409 119.950 0.110 0.000 2.095 299 F HA -0.235 4.276 4.527 -0.028 0.000 0.298 299 F C 2.446 178.423 175.800 0.296 0.000 1.104 299 F CA 2.344 60.474 58.000 0.216 0.000 1.232 299 F CB -0.541 38.579 39.000 0.199 0.000 0.987 299 F HN 0.123 nan 8.300 nan 0.000 0.475 300 T N 1.603 116.409 114.554 0.421 0.000 2.684 300 T HA -0.222 4.110 4.350 -0.030 0.000 0.267 300 T C 2.115 176.924 174.700 0.183 0.000 1.036 300 T CA 1.941 64.236 62.100 0.324 0.000 1.148 300 T CB -0.646 68.368 68.868 0.244 0.000 0.863 300 T HN 0.259 nan 8.240 nan 0.000 0.436 301 L N 0.322 121.606 121.223 0.102 0.000 2.131 301 L HA -0.100 4.221 4.340 -0.030 0.000 0.210 301 L C 2.739 179.571 176.870 -0.064 0.000 1.092 301 L CA 0.788 55.642 54.840 0.022 0.000 0.759 301 L CB -0.581 41.489 42.059 0.018 0.000 0.903 301 L HN 0.399 nan 8.230 nan 0.000 0.435 302 C N -1.832 117.399 119.300 -0.114 0.000 2.446 302 C HA -0.115 4.326 4.460 -0.030 0.000 0.279 302 C C 2.187 176.870 174.990 -0.512 0.000 1.366 302 C CA 0.302 59.127 59.018 -0.322 0.000 1.763 302 C CB -0.987 26.513 27.740 -0.400 0.000 1.929 302 C HN 0.672 nan 8.230 nan 0.000 0.509 303 W N -1.416 119.754 121.300 -0.216 0.000 2.871 303 W HA 0.271 4.914 4.660 -0.029 0.000 0.267 303 W C 2.048 178.480 176.519 -0.145 0.000 1.180 303 W CA -0.444 56.781 57.345 -0.200 0.000 1.463 303 W CB -0.439 28.877 29.460 -0.240 0.000 0.966 303 W HN -0.011 nan 8.180 nan 0.000 0.605 304 L N 2.125 123.459 121.223 0.185 0.000 2.013 304 L HA -0.095 4.226 4.340 -0.030 0.000 0.212 304 L C -0.774 176.070 176.870 -0.043 0.000 1.073 304 L CA 2.340 57.262 54.840 0.136 0.000 0.753 304 L CB -1.803 40.385 42.059 0.216 0.000 0.890 304 L HN -0.245 nan 8.230 nan 0.000 0.432 305 P HA -0.222 nan 4.420 nan 0.000 0.215 305 P C 1.754 178.823 177.300 -0.386 0.000 1.153 305 P CA 1.431 64.149 63.100 -0.636 0.000 0.853 305 P CB -0.274 30.538 31.700 -1.480 0.000 0.788 306 F N -0.666 119.098 119.950 -0.310 0.000 2.126 306 F HA -0.189 4.320 4.527 -0.031 0.000 0.299 306 F C 1.870 177.563 175.800 -0.179 0.000 1.096 306 F CA 1.591 59.517 58.000 -0.124 0.000 1.255 306 F CB -0.845 37.986 39.000 -0.281 0.000 0.997 306 F HN -0.215 nan 8.300 nan 0.000 0.479 307 F N 0.009 119.830 119.950 -0.215 0.000 2.367 307 F HA -0.043 4.466 4.527 -0.030 0.000 0.298 307 F C 2.080 177.855 175.800 -0.041 0.000 1.094 307 F CA 0.802 58.591 58.000 -0.351 0.000 1.409 307 F CB -0.670 37.807 39.000 -0.872 0.000 1.064 307 F HN -0.056 nan 8.300 nan 0.000 0.528 308 L N -0.964 120.354 121.223 0.158 0.000 2.005 308 L HA -0.180 4.142 4.340 -0.030 0.000 0.207 308 L C 2.334 179.213 176.870 0.015 0.000 1.072 308 L CA 0.842 55.773 54.840 0.150 0.000 0.744 308 L CB -0.972 41.139 42.059 0.086 0.000 0.895 308 L HN -0.093 nan 8.230 nan 0.000 0.433 309 V N 0.301 120.182 119.914 -0.055 0.000 2.594 309 V HA -0.250 3.852 4.120 -0.030 0.000 0.253 309 V C 2.265 178.139 176.094 -0.366 0.000 1.069 309 V CA 1.738 63.953 62.300 -0.141 0.000 1.082 309 V CB -0.758 31.088 31.823 0.037 0.000 0.680 309 V HN 0.483 nan 8.190 nan 0.000 0.469 310 N N 0.377 118.878 118.700 -0.332 0.000 2.106 310 N HA -0.111 4.610 4.740 -0.030 0.000 0.188 310 N C 1.631 177.069 175.510 -0.120 0.000 1.029 310 N CA 1.342 54.198 53.050 -0.322 0.000 0.848 310 N CB -0.148 38.127 38.487 -0.354 0.000 1.007 310 N HN 0.259 nan 8.380 nan 0.000 0.423 311 I N 0.550 121.134 120.570 0.023 0.000 2.142 311 I HA -0.181 3.971 4.170 -0.030 0.000 0.240 311 I C 2.322 178.522 176.117 0.139 0.000 1.078 311 I CA 0.662 62.030 61.300 0.112 0.000 1.343 311 I CB -1.367 36.719 38.000 0.144 0.000 1.046 311 I HN -0.054 nan 8.210 nan 0.000 0.405 312 V N 1.847 121.798 119.914 0.062 0.000 2.278 312 V HA -0.332 3.770 4.120 -0.030 0.000 0.251 312 V C 2.343 178.445 176.094 0.013 0.000 1.062 312 V CA 2.024 64.358 62.300 0.057 0.000 1.038 312 V CB -0.869 30.938 31.823 -0.026 0.000 0.646 312 V HN 0.446 nan 8.190 nan 0.000 0.447 313 N N 0.101 118.712 118.700 -0.148 0.000 2.137 313 N HA -0.154 4.567 4.740 -0.030 0.000 0.190 313 N C 1.739 177.175 175.510 -0.123 0.000 1.017 313 N CA 1.591 54.527 53.050 -0.191 0.000 0.859 313 N CB -0.601 37.669 38.487 -0.361 0.000 1.002 313 N HN 0.418 nan 8.380 nan 0.000 0.428 314 V N 0.304 120.141 119.914 -0.128 0.000 2.469 314 V HA -0.206 3.896 4.120 -0.030 0.000 0.251 314 V C 1.633 177.492 176.094 -0.393 0.000 1.064 314 V CA 1.500 63.640 62.300 -0.267 0.000 1.066 314 V CB -0.596 31.018 31.823 -0.348 0.000 0.667 314 V HN 0.160 nan 8.190 nan 0.000 0.461 315 F N -1.164 118.749 119.950 -0.062 0.000 2.582 315 F HA 0.333 4.841 4.527 -0.031 0.000 0.290 315 F C 1.061 176.830 175.800 -0.051 0.000 1.115 315 F CA 0.325 58.294 58.000 -0.051 0.000 1.445 315 F CB 0.407 39.377 39.000 -0.050 0.000 1.126 315 F HN 0.157 nan 8.300 nan 0.000 0.574 316 N N -0.253 118.503 118.700 0.092 0.000 2.812 316 N HA 0.135 4.857 4.740 -0.030 0.000 0.262 316 N C -0.076 175.420 175.510 -0.023 0.000 1.241 316 N CA -0.100 52.968 53.050 0.030 0.000 0.854 316 N CB 0.826 39.337 38.487 0.040 0.000 1.506 316 N HN -0.025 nan 8.380 nan 0.000 0.576 317 R N 0.782 121.259 120.500 -0.039 0.000 2.323 317 R HA 0.097 4.419 4.340 -0.030 0.000 0.198 317 R C -0.016 176.257 176.300 -0.046 0.000 0.988 317 R CA 0.704 56.767 56.100 -0.062 0.000 1.041 317 R CB 0.391 30.662 30.300 -0.047 0.000 0.926 317 R HN 0.389 nan 8.270 nan 0.000 0.476 318 D N -1.033 119.350 120.400 -0.029 0.000 2.454 318 D HA -0.003 4.618 4.640 -0.030 0.000 0.214 318 D C 1.292 177.581 176.300 -0.019 0.000 1.088 318 D CA 0.060 54.050 54.000 -0.016 0.000 0.855 318 D CB 0.260 41.058 40.800 -0.003 0.000 1.025 318 D HN -0.000 nan 8.370 nan 0.000 0.502 319 L N 0.444 121.652 121.223 -0.025 0.000 2.042 319 L HA -0.050 4.271 4.340 -0.030 0.000 0.210 319 L C 0.446 177.295 176.870 -0.035 0.000 1.076 319 L CA 1.333 56.159 54.840 -0.023 0.000 0.749 319 L CB 0.072 42.118 42.059 -0.022 0.000 0.893 319 L HN -0.191 nan 8.230 nan 0.000 0.432 320 V N -0.020 119.854 119.914 -0.066 0.000 2.487 320 V HA 0.362 4.464 4.120 -0.030 0.000 0.298 320 V C -2.143 173.875 176.094 -0.126 0.000 1.028 320 V CA -1.666 60.575 62.300 -0.098 0.000 0.860 320 V CB 1.403 33.162 31.823 -0.107 0.000 0.991 320 V HN 0.057 nan 8.190 nan 0.000 0.427 321 P HA 0.134 nan 4.420 nan 0.000 0.269 321 P C 0.491 177.669 177.300 -0.203 0.000 1.209 321 P CA -0.028 62.987 63.100 -0.141 0.000 0.776 321 P CB 0.791 32.402 31.700 -0.149 0.000 0.876 322 D N 1.851 122.237 120.400 -0.024 0.000 2.104 322 D HA -0.172 4.450 4.640 -0.030 0.000 0.194 322 D C 1.544 177.865 176.300 0.035 0.000 0.994 322 D CA 1.207 55.244 54.000 0.062 0.000 0.830 322 D CB -0.291 40.590 40.800 0.136 0.000 0.959 322 D HN 0.565 nan 8.370 nan 0.000 0.452 323 W N 0.559 121.885 121.300 0.043 0.000 2.325 323 W HA -0.196 4.446 4.660 -0.030 0.000 0.299 323 W C 1.537 178.031 176.519 -0.042 0.000 1.215 323 W CA 0.128 57.478 57.345 0.009 0.000 1.244 323 W CB -1.310 28.142 29.460 -0.014 0.000 1.140 323 W HN 0.082 nan 8.180 nan 0.000 0.523 324 L N 0.385 120.867 121.223 -1.236 0.000 2.093 324 L HA -0.089 4.232 4.340 -0.030 0.000 0.208 324 L C 2.578 179.038 176.870 -0.683 0.000 1.085 324 L CA 1.616 55.679 54.840 -1.295 0.000 0.755 324 L CB -1.439 39.712 42.059 -1.514 0.000 0.904 324 L HN -0.087 nan 8.230 nan 0.000 0.435 325 F N -0.642 119.048 119.950 -0.434 0.000 2.134 325 F HA -0.183 4.326 4.527 -0.031 0.000 0.299 325 F C 2.290 178.104 175.800 0.023 0.000 1.097 325 F CA 1.693 59.621 58.000 -0.119 0.000 1.264 325 F CB -0.741 38.231 39.000 -0.045 0.000 1.001 325 F HN -0.071 nan 8.300 nan 0.000 0.479 326 V N 0.450 120.357 119.914 -0.013 0.000 2.343 326 V HA -0.308 3.794 4.120 -0.030 0.000 0.247 326 V C 2.755 178.890 176.094 0.069 0.000 1.051 326 V CA 1.730 64.036 62.300 0.010 0.000 1.036 326 V CB -1.726 30.186 31.823 0.149 0.000 0.654 326 V HN 0.437 nan 8.190 nan 0.000 0.451 327 A N 0.179 122.996 122.820 -0.005 0.000 1.851 327 A HA -0.218 4.084 4.320 -0.030 0.000 0.216 327 A C 2.018 179.615 177.584 0.022 0.000 1.195 327 A CA 2.095 54.130 52.037 -0.004 0.000 0.622 327 A CB -0.884 18.028 19.000 -0.147 0.000 0.831 327 A HN 0.434 nan 8.150 nan 0.000 0.444 328 F N 0.446 120.379 119.950 -0.028 0.000 2.192 328 F HA -0.192 4.316 4.527 -0.030 0.000 0.301 328 F C 2.185 177.806 175.800 -0.298 0.000 1.079 328 F CA 0.876 58.829 58.000 -0.078 0.000 1.303 328 F CB -1.260 37.782 39.000 0.070 0.000 1.024 328 F HN 0.425 nan 8.300 nan 0.000 0.494 329 N N -1.287 117.273 118.700 -0.235 0.000 2.171 329 N HA -0.199 4.523 4.740 -0.030 0.000 0.184 329 N C 1.810 176.693 175.510 -1.046 0.000 1.021 329 N CA 0.916 53.441 53.050 -0.875 0.000 0.854 329 N CB -0.226 37.690 38.487 -0.952 0.000 0.994 329 N HN 0.219 nan 8.380 nan 0.000 0.426 330 W N 1.181 122.107 121.300 -0.623 0.000 2.388 330 W HA -0.055 4.588 4.660 -0.030 0.000 0.294 330 W C 2.091 178.381 176.519 -0.383 0.000 1.212 330 W CA 0.076 57.118 57.345 -0.505 0.000 1.271 330 W CB -0.509 28.814 29.460 -0.229 0.000 1.126 330 W HN 0.148 nan 8.180 nan 0.000 0.535 331 L N 0.824 121.958 121.223 -0.148 0.000 2.079 331 L HA -0.048 4.273 4.340 -0.030 0.000 0.210 331 L C 2.308 178.853 176.870 -0.542 0.000 1.081 331 L CA 2.484 57.200 54.840 -0.205 0.000 0.752 331 L CB -1.360 40.642 42.059 -0.094 0.000 0.896 331 L HN 0.018 nan 8.230 nan 0.000 0.433 332 G N -1.322 106.859 108.800 -1.031 0.000 2.459 332 G HA2 -0.323 3.619 3.960 -0.030 0.000 0.217 332 G HA3 -0.323 3.619 3.960 -0.030 0.000 0.217 332 G C 1.380 175.744 174.900 -0.893 0.000 1.183 332 G CA 1.014 44.869 45.100 -2.074 0.000 0.776 332 G HN 0.436 nan 8.290 nan 0.000 0.552 333 Y N 1.335 121.268 120.300 -0.612 0.000 2.274 333 Y HA 0.043 4.575 4.550 -0.030 0.000 0.290 333 Y C 3.111 178.943 175.900 -0.113 0.000 1.145 333 Y CA 0.012 57.958 58.100 -0.256 0.000 1.203 333 Y CB -1.170 37.099 38.460 -0.319 0.000 0.984 333 Y HN 0.284 nan 8.280 nan 0.000 0.533 334 A N 0.292 123.132 122.820 0.033 0.000 2.019 334 A HA -0.256 4.045 4.320 -0.030 0.000 0.219 334 A C 2.144 179.737 177.584 0.016 0.000 1.164 334 A CA 1.688 53.754 52.037 0.048 0.000 0.644 334 A CB -1.063 17.950 19.000 0.021 0.000 0.805 334 A HN 0.549 nan 8.150 nan 0.000 0.449 335 N N -0.013 118.666 118.700 -0.036 0.000 2.289 335 N HA -0.105 4.616 4.740 -0.030 0.000 0.184 335 N C 1.454 177.031 175.510 0.111 0.000 1.016 335 N CA 1.504 54.567 53.050 0.023 0.000 0.872 335 N CB -0.200 38.285 38.487 -0.003 0.000 0.973 335 N HN 0.285 nan 8.380 nan 0.000 0.433 336 S N -0.835 114.942 115.700 0.128 0.000 2.515 336 S HA 0.079 4.530 4.470 -0.030 0.000 0.231 336 S C 1.669 176.319 174.600 0.083 0.000 0.987 336 S CA 0.656 58.935 58.200 0.131 0.000 0.936 336 S CB -0.148 63.127 63.200 0.125 0.000 0.766 336 S HN 0.592 nan 8.310 nan 0.000 0.528 337 A N 0.739 123.595 122.820 0.060 0.000 2.081 337 A HA 0.231 4.533 4.320 -0.030 0.000 0.214 337 A C 1.944 179.531 177.584 0.005 0.000 1.158 337 A CA 0.487 52.544 52.037 0.033 0.000 0.724 337 A CB -0.297 18.723 19.000 0.034 0.000 0.826 337 A HN 0.451 nan 8.150 nan 0.000 0.463 338 M N -0.406 119.196 119.600 0.003 0.000 2.248 338 M HA -0.052 4.410 4.480 -0.030 0.000 0.265 338 M C 1.701 177.933 176.300 -0.113 0.000 1.079 338 M CA 0.881 56.161 55.300 -0.033 0.000 1.150 338 M CB -0.303 32.290 32.600 -0.011 0.000 1.366 338 M HN 0.302 nan 8.290 nan 0.000 0.433 339 N N 0.473 119.084 118.700 -0.148 0.000 2.094 339 N HA -0.126 4.596 4.740 -0.030 0.000 0.191 339 N C -0.992 174.143 175.510 -0.626 0.000 1.023 339 N CA 1.500 54.285 53.050 -0.442 0.000 0.857 339 N CB -1.873 36.426 38.487 -0.314 0.000 1.013 339 N HN 0.218 nan 8.380 nan 0.000 0.426 340 P HA -0.019 nan 4.420 nan 0.000 0.218 340 P C 1.402 178.705 177.300 0.006 0.000 1.149 340 P CA 0.803 63.912 63.100 0.014 0.000 0.817 340 P CB 0.068 31.768 31.700 0.000 0.000 0.785 341 I N -1.075 119.459 120.570 -0.059 0.000 2.179 341 I HA -0.218 3.934 4.170 -0.030 0.000 0.242 341 I C 2.217 178.321 176.117 -0.022 0.000 1.088 341 I CA 1.453 62.746 61.300 -0.012 0.000 1.357 341 I CB -0.652 37.335 38.000 -0.021 0.000 1.051 341 I HN -0.156 nan 8.210 nan 0.000 0.409 342 I N -0.425 120.061 120.570 -0.140 0.000 2.361 342 I HA -0.294 3.858 4.170 -0.030 0.000 0.251 342 I C 1.977 178.040 176.117 -0.091 0.000 1.133 342 I CA 1.267 62.483 61.300 -0.140 0.000 1.413 342 I CB -0.483 37.391 38.000 -0.210 0.000 1.073 342 I HN 0.197 nan 8.210 nan 0.000 0.424 343 Y N 0.018 120.284 120.300 -0.056 0.000 2.639 343 Y HA -0.139 4.393 4.550 -0.029 0.000 0.297 343 Y C 2.465 178.329 175.900 -0.060 0.000 1.151 343 Y CA -0.137 57.837 58.100 -0.211 0.000 1.335 343 Y CB -1.361 36.690 38.460 -0.681 0.000 0.994 343 Y HN 0.269 nan 8.280 nan 0.000 0.548 344 C N -0.689 118.728 119.300 0.195 0.000 2.472 344 C HA -0.083 4.359 4.460 -0.030 0.000 0.278 344 C C 2.513 177.587 174.990 0.141 0.000 1.447 344 C CA 0.245 59.383 59.018 0.201 0.000 1.773 344 C CB -1.056 26.808 27.740 0.206 0.000 1.793 344 C HN 0.507 nan 8.230 nan 0.000 0.544 345 R N 0.889 121.462 120.500 0.122 0.000 2.159 345 R HA -0.090 4.232 4.340 -0.030 0.000 0.237 345 R C 1.254 177.624 176.300 0.117 0.000 1.131 345 R CA 0.982 57.145 56.100 0.106 0.000 0.982 345 R CB -0.224 30.134 30.300 0.098 0.000 0.868 345 R HN 0.436 nan 8.270 nan 0.000 0.453 346 S N 0.776 116.571 115.700 0.158 0.000 2.439 346 S HA 0.174 4.626 4.470 -0.030 0.000 0.282 346 S C -1.839 172.830 174.600 0.115 0.000 1.170 346 S CA -1.912 56.389 58.200 0.168 0.000 1.054 346 S CB 1.287 64.672 63.200 0.308 0.000 0.956 346 S HN -0.156 nan 8.310 nan 0.000 0.490 347 P HA -0.180 nan 4.420 nan 0.000 0.217 347 P C 0.925 178.214 177.300 -0.019 0.000 1.162 347 P CA 1.515 64.629 63.100 0.025 0.000 0.901 347 P CB 0.052 31.760 31.700 0.013 0.000 0.793 348 D N -1.730 118.633 120.400 -0.062 0.000 2.117 348 D HA -0.156 4.466 4.640 -0.030 0.000 0.197 348 D C 1.936 178.074 176.300 -0.271 0.000 0.987 348 D CA 1.128 55.027 54.000 -0.170 0.000 0.829 348 D CB -0.610 40.042 40.800 -0.246 0.000 0.961 348 D HN 0.163 nan 8.370 nan 0.000 0.460 349 F N 1.372 121.155 119.950 -0.279 0.000 2.113 349 F HA -0.067 4.441 4.527 -0.032 0.000 0.297 349 F C 2.725 178.071 175.800 -0.758 0.000 1.103 349 F CA 0.887 58.526 58.000 -0.602 0.000 1.248 349 F CB -0.348 38.300 39.000 -0.586 0.000 0.999 349 F HN -0.225 nan 8.300 nan 0.000 0.475 350 R N 0.445 120.851 120.500 -0.157 0.000 2.083 350 R HA -0.193 4.129 4.340 -0.030 0.000 0.237 350 R C 2.143 178.456 176.300 0.022 0.000 1.137 350 R CA 1.776 57.873 56.100 -0.005 0.000 0.951 350 R CB -0.206 30.138 30.300 0.073 0.000 0.851 350 R HN 0.175 nan 8.270 nan 0.000 0.434 351 K N -0.775 119.611 120.400 -0.024 0.000 2.211 351 K HA -0.066 4.236 4.320 -0.030 0.000 0.203 351 K C 1.818 178.416 176.600 -0.004 0.000 1.050 351 K CA 1.129 57.412 56.287 -0.005 0.000 0.945 351 K CB 0.080 32.565 32.500 -0.026 0.000 0.732 351 K HN 0.210 nan 8.250 nan 0.000 0.451 352 A N 0.310 123.092 122.820 -0.064 0.000 1.975 352 A HA -0.036 4.266 4.320 -0.030 0.000 0.215 352 A C 1.642 179.329 177.584 0.172 0.000 1.170 352 A CA 0.733 52.759 52.037 -0.017 0.000 0.656 352 A CB -0.301 18.620 19.000 -0.131 0.000 0.821 352 A HN 0.111 nan 8.150 nan 0.000 0.449 353 F N 0.535 120.545 119.950 0.100 0.000 2.146 353 F HA -0.009 4.500 4.527 -0.031 0.000 0.298 353 F C 2.133 177.973 175.800 0.067 0.000 1.096 353 F CA 1.174 59.234 58.000 0.100 0.000 1.275 353 F CB -0.778 38.296 39.000 0.122 0.000 1.008 353 F HN 0.146 nan 8.300 nan 0.000 0.480 354 K N -0.116 120.432 120.400 0.247 0.000 2.026 354 K HA -0.131 4.170 4.320 -0.030 0.000 0.208 354 K C 2.249 178.913 176.600 0.106 0.000 1.048 354 K CA 0.981 57.354 56.287 0.143 0.000 0.929 354 K CB -0.186 32.377 32.500 0.104 0.000 0.713 354 K HN -0.024 nan 8.250 nan 0.000 0.439 355 R N 0.666 121.222 120.500 0.092 0.000 2.143 355 R HA -0.230 4.092 4.340 -0.030 0.000 0.239 355 R C 2.297 178.642 176.300 0.074 0.000 1.126 355 R CA 2.103 58.243 56.100 0.068 0.000 0.927 355 R CB -0.770 29.562 30.300 0.053 0.000 0.860 355 R HN 0.155 nan 8.270 nan 0.000 0.433 356 L N 0.475 121.760 121.223 0.103 0.000 1.976 356 L HA -0.208 4.114 4.340 -0.030 0.000 0.209 356 L C 2.465 179.376 176.870 0.069 0.000 1.071 356 L CA 1.240 56.135 54.840 0.091 0.000 0.746 356 L CB -0.437 41.699 42.059 0.128 0.000 0.890 356 L HN 0.248 nan 8.230 nan 0.000 0.432 357 L N -0.163 121.105 121.223 0.075 0.000 2.447 357 L HA -0.100 4.222 4.340 -0.030 0.000 0.225 357 L C 1.354 178.248 176.870 0.040 0.000 1.148 357 L CA 0.260 55.128 54.840 0.047 0.000 0.808 357 L CB -0.924 41.161 42.059 0.044 0.000 0.928 357 L HN 0.423 nan 8.230 nan 0.000 0.448 358 A N 0.000 122.847 122.820 0.045 0.000 2.254 358 A HA 0.000 4.302 4.320 -0.030 0.000 0.244 358 A CA 0.000 52.058 52.037 0.035 0.000 0.836 358 A CB 0.000 19.016 19.000 0.027 0.000 0.831 358 A HN 0.000 nan 8.150 nan 0.000 0.486