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 2vow_1_A DATA FIRST_RESID 47 DATA SEQUENCE GVAEVVETFK NPGTYSSPVI NFKIASPPGP GTPIYGPPRD FSGYNKSYSL DATA SEQUENCE AIGKTSYYDP TTGTKWNDDT ITPVSDGQDI WRGWTHTGKW SFFNGKAGDK DATA SEQUENCE ITLSVQRDAQ EASLKGAHPG FILFWRPEGG PLFWAGTQDL DEGQTALPAD DATA SEQUENCE SDTVIGHVIV QHADWTLQGL PPKADHTAPA GVDTELYPMK PDSYTMYYVD DATA SEQUENCE SGYDADKYVA SKKLIMHPTA FKGLALNDGT AGAFTKSITL PKTGYYMLYV DATA SEQUENCE ANVLEVDDWS VDADGKLTTT GEVWEVPAKG CWVNITISKP 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 47 G HA2 0.000 nan 3.960 nan 0.000 0.244 47 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 47 G C 0.000 174.911 174.900 0.018 0.000 0.946 47 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 48 V N 0.006 119.914 119.914 -0.011 0.000 3.211 48 V HA 0.904 5.025 4.120 0.003 0.000 0.319 48 V C 0.876 176.906 176.094 -0.106 0.000 1.096 48 V CA -0.422 61.776 62.300 -0.170 0.000 1.029 48 V CB 0.960 32.557 31.823 -0.376 0.000 1.137 48 V HN 1.561 nan 8.190 nan 0.000 0.453 49 A N 0.629 123.362 122.820 -0.145 0.000 2.492 49 A HA 0.379 4.701 4.320 0.003 0.000 0.236 49 A C 0.229 177.800 177.584 -0.023 0.000 1.078 49 A CA 0.126 52.146 52.037 -0.028 0.000 0.773 49 A CB -0.062 18.998 19.000 0.099 0.000 1.023 49 A HN 1.059 nan 8.150 nan 0.000 0.504 50 E N 0.921 121.127 120.200 0.010 0.000 2.199 50 E HA 0.530 4.882 4.350 0.003 0.000 0.265 50 E C -1.705 174.892 176.600 -0.006 0.000 0.882 50 E CA -0.574 55.830 56.400 0.006 0.000 0.759 50 E CB 1.556 31.272 29.700 0.027 0.000 1.148 50 E HN 0.376 nan 8.360 nan 0.000 0.412 51 V N 4.795 124.690 119.914 -0.031 0.000 2.370 51 V HA 0.298 4.420 4.120 0.003 0.000 0.283 51 V C -0.322 175.775 176.094 0.005 0.000 1.023 51 V CA -0.734 61.547 62.300 -0.033 0.000 0.857 51 V CB 1.559 33.277 31.823 -0.175 0.000 0.985 51 V HN 0.498 nan 8.190 nan 0.000 0.443 52 V N 5.133 125.012 119.914 -0.060 0.000 2.384 52 V HA 0.493 4.614 4.120 0.003 0.000 0.287 52 V C -0.091 175.883 176.094 -0.199 0.000 1.020 52 V CA -0.645 61.580 62.300 -0.124 0.000 0.850 52 V CB 1.570 33.334 31.823 -0.098 0.000 0.987 52 V HN 0.819 nan 8.190 nan 0.000 0.436 53 E N 2.277 122.292 120.200 -0.309 0.000 2.222 53 E HA 0.505 4.856 4.350 0.003 0.000 0.272 53 E C -0.477 175.949 176.600 -0.291 0.000 0.982 53 E CA -0.563 55.577 56.400 -0.433 0.000 0.842 53 E CB 2.002 31.301 29.700 -0.670 0.000 1.144 53 E HN 0.555 nan 8.360 nan 0.000 0.397 54 T N 1.997 116.422 114.554 -0.215 0.000 2.749 54 T HA 0.241 4.592 4.350 0.003 0.000 0.287 54 T C -0.086 174.594 174.700 -0.034 0.000 0.970 54 T CA -0.541 61.499 62.100 -0.100 0.000 0.980 54 T CB 0.030 68.859 68.868 -0.064 0.000 0.924 54 T HN 0.284 nan 8.240 nan 0.000 0.456 55 F N 3.850 123.698 119.950 -0.170 0.000 2.578 55 F HA 0.369 4.895 4.527 -0.002 0.000 0.376 55 F C 0.459 176.210 175.800 -0.080 0.000 1.085 55 F CA 0.149 58.056 58.000 -0.154 0.000 1.260 55 F CB 0.304 39.160 39.000 -0.240 0.000 1.095 55 F HN 0.391 nan 8.300 nan 0.000 0.573 56 K N 4.966 124.787 120.400 -0.964 0.000 2.553 56 K HA 0.311 4.633 4.320 0.003 0.000 0.250 56 K C -2.016 174.027 176.600 -0.928 0.000 0.953 56 K CA -0.865 54.946 56.287 -0.794 0.000 0.800 56 K CB 1.253 33.566 32.500 -0.311 0.000 1.243 56 K HN 0.708 nan 8.250 nan 0.000 0.435 57 N N 4.263 122.508 118.700 -0.759 0.000 2.461 57 N HA 0.418 5.160 4.740 0.003 0.000 0.284 57 N C -2.606 172.795 175.510 -0.182 0.000 1.049 57 N CA -1.371 51.443 53.050 -0.393 0.000 0.889 57 N CB 1.455 39.812 38.487 -0.216 0.000 1.365 57 N HN 0.365 nan 8.380 nan 0.000 0.499 58 P HA 0.540 nan 4.420 nan 0.000 0.274 58 P C -0.167 177.039 177.300 -0.156 0.000 1.231 58 P CA -0.203 62.824 63.100 -0.121 0.000 0.790 58 P CB 1.131 32.783 31.700 -0.081 0.000 0.951 59 G N -0.471 108.248 108.800 -0.136 0.000 2.316 59 G HA2 0.191 4.152 3.960 0.003 0.000 0.296 59 G HA3 0.191 4.152 3.960 0.003 0.000 0.296 59 G C 0.397 175.239 174.900 -0.097 0.000 1.399 59 G CA -0.229 44.790 45.100 -0.136 0.000 0.833 59 G HN 0.315 nan 8.290 nan 0.000 0.565 60 T N -0.203 114.251 114.554 -0.167 0.000 2.821 60 T HA -0.036 4.315 4.350 0.003 0.000 0.267 60 T C 0.713 175.137 174.700 -0.460 0.000 1.046 60 T CA 1.733 63.662 62.100 -0.286 0.000 1.139 60 T CB -0.264 68.276 68.868 -0.547 0.000 0.871 60 T HN 0.343 nan 8.240 nan 0.000 0.454 61 Y N 1.697 121.990 120.300 -0.011 0.000 2.793 61 Y HA 0.373 4.935 4.550 0.021 0.000 0.374 61 Y C 1.270 177.066 175.900 -0.175 0.000 1.135 61 Y CA -1.209 56.825 58.100 -0.110 0.000 1.451 61 Y CB -0.195 38.189 38.460 -0.128 0.000 1.541 61 Y HN 0.111 nan 8.280 nan 0.000 0.546 62 S N -1.920 113.736 115.700 -0.075 0.000 2.568 62 S HA 0.109 4.580 4.470 0.003 0.000 0.232 62 S C 0.713 175.382 174.600 0.114 0.000 0.975 62 S CA 0.060 58.218 58.200 -0.071 0.000 0.949 62 S CB 0.019 63.172 63.200 -0.078 0.000 0.829 62 S HN 0.390 nan 8.310 nan 0.000 0.479 63 S N 2.967 118.657 115.700 -0.017 0.000 3.628 63 S HA -0.075 4.396 4.470 0.003 0.000 0.373 63 S C -2.049 172.491 174.600 -0.100 0.000 0.968 63 S CA 0.282 58.427 58.200 -0.091 0.000 1.215 63 S CB -1.154 62.002 63.200 -0.074 0.000 0.912 63 S HN 0.619 nan 8.310 nan 0.000 0.495 64 P HA 0.365 nan 4.420 nan 0.000 0.272 64 P C 0.566 177.802 177.300 -0.108 0.000 1.240 64 P CA -0.347 62.685 63.100 -0.112 0.000 0.791 64 P CB 0.697 32.273 31.700 -0.206 0.000 0.978 65 V N -0.434 119.449 119.914 -0.050 0.000 2.953 65 V HA 0.518 4.640 4.120 0.003 0.000 0.304 65 V C 0.420 176.483 176.094 -0.052 0.000 1.073 65 V CA -0.488 61.756 62.300 -0.094 0.000 1.064 65 V CB 0.216 31.998 31.823 -0.068 0.000 1.047 65 V HN 0.472 nan 8.190 nan 0.000 0.478 66 I N -0.020 120.406 120.570 -0.239 0.000 3.067 66 I HA 0.648 4.819 4.170 0.003 0.000 0.312 66 I C -0.588 175.339 176.117 -0.316 0.000 1.073 66 I CA -1.129 60.013 61.300 -0.263 0.000 1.016 66 I CB 1.899 39.504 38.000 -0.658 0.000 1.227 66 I HN 0.767 nan 8.210 nan 0.000 0.456 67 N N 1.637 120.240 118.700 -0.161 0.000 2.314 67 N HA 0.361 5.103 4.740 0.003 0.000 0.294 67 N C -0.748 174.766 175.510 0.006 0.000 1.029 67 N CA -0.424 52.580 53.050 -0.077 0.000 0.845 67 N CB 1.362 39.937 38.487 0.147 0.000 1.321 67 N HN 0.613 nan 8.380 nan 0.000 0.481 68 F N 2.248 122.363 119.950 0.275 0.000 2.797 68 F HA 0.282 4.810 4.527 0.001 0.000 0.302 68 F C 1.814 177.742 175.800 0.213 0.000 1.130 68 F CA 0.314 58.496 58.000 0.303 0.000 1.387 68 F CB 0.366 39.612 39.000 0.410 0.000 1.107 68 F HN 0.436 nan 8.300 nan 0.000 0.577 69 K N -0.487 120.138 120.400 0.375 0.000 2.329 69 K HA 0.139 4.460 4.320 0.003 0.000 0.198 69 K C 0.476 177.255 176.600 0.300 0.000 1.085 69 K CA -0.209 56.278 56.287 0.334 0.000 0.961 69 K CB 0.309 33.043 32.500 0.390 0.000 0.971 69 K HN -0.028 nan 8.250 nan 0.000 0.502 70 I N 1.062 121.791 120.570 0.265 0.000 2.826 70 I HA -0.164 4.008 4.170 0.003 0.000 0.295 70 I C 0.513 176.627 176.117 -0.005 0.000 1.213 70 I CA 0.377 61.638 61.300 -0.065 0.000 1.436 70 I CB 1.069 39.035 38.000 -0.058 0.000 1.348 70 I HN 0.221 nan 8.210 nan 0.000 0.570 71 A N 4.966 127.746 122.820 -0.067 0.000 2.242 71 A HA 0.263 4.585 4.320 0.003 0.000 0.205 71 A C 0.811 178.280 177.584 -0.191 0.000 1.353 71 A CA 0.492 52.520 52.037 -0.015 0.000 1.005 71 A CB -0.563 18.546 19.000 0.181 0.000 1.127 71 A HN 0.734 nan 8.150 nan 0.000 0.498 72 S N 1.758 117.388 115.700 -0.117 0.000 2.584 72 S HA 0.436 4.907 4.470 0.003 0.000 0.270 72 S C -2.343 172.132 174.600 -0.209 0.000 1.346 72 S CA -0.946 57.187 58.200 -0.111 0.000 1.018 72 S CB 0.210 63.412 63.200 0.003 0.000 0.899 72 S HN 0.314 nan 8.310 nan 0.000 0.542 73 P HA 0.362 nan 4.420 nan 0.000 0.275 73 P C -2.661 174.609 177.300 -0.051 0.000 1.266 73 P CA -1.491 61.523 63.100 -0.143 0.000 0.793 73 P CB -1.183 30.469 31.700 -0.081 0.000 1.074 74 P HA 0.414 nan 4.420 nan 0.000 0.272 74 P C 0.132 177.427 177.300 -0.009 0.000 1.223 74 P CA 0.648 63.731 63.100 -0.027 0.000 0.784 74 P CB 0.031 31.701 31.700 -0.050 0.000 0.923 75 G N 1.163 109.954 108.800 -0.014 0.000 2.351 75 G HA2 0.234 4.196 3.960 0.003 0.000 0.353 75 G HA3 0.234 4.196 3.960 0.003 0.000 0.353 75 G C -3.107 171.795 174.900 0.003 0.000 1.358 75 G CA -0.923 44.177 45.100 -0.001 0.000 0.995 75 G HN 0.555 nan 8.290 nan 0.000 0.611 76 P HA 0.685 nan 4.420 nan 0.000 0.276 76 P C 0.584 177.898 177.300 0.025 0.000 1.252 76 P CA 0.954 64.062 63.100 0.012 0.000 0.802 76 P CB 1.248 32.955 31.700 0.011 0.000 1.035 77 G N -0.286 108.530 108.800 0.027 0.000 2.371 77 G HA2 -0.007 3.955 3.960 0.003 0.000 0.663 77 G HA3 -0.007 3.955 3.960 0.003 0.000 0.663 77 G C -0.888 174.038 174.900 0.043 0.000 1.311 77 G CA -0.811 44.311 45.100 0.037 0.000 0.985 77 G HN 0.616 nan 8.290 nan 0.000 0.566 78 T N 3.626 118.211 114.554 0.052 0.000 2.817 78 T HA 0.484 4.836 4.350 0.003 0.000 0.295 78 T C -1.339 173.397 174.700 0.060 0.000 0.958 78 T CA 0.151 62.290 62.100 0.065 0.000 1.157 78 T CB 0.881 69.790 68.868 0.069 0.000 0.898 78 T HN 0.633 nan 8.240 nan 0.000 0.536 79 P HA 0.369 nan 4.420 nan 0.000 0.274 79 P C -0.707 176.574 177.300 -0.031 0.000 1.231 79 P CA -0.439 62.637 63.100 -0.039 0.000 0.790 79 P CB 0.816 32.465 31.700 -0.086 0.000 0.951 80 I N 2.043 122.550 120.570 -0.104 0.000 2.362 80 I HA 0.267 4.438 4.170 0.003 0.000 0.289 80 I C -0.456 175.585 176.117 -0.126 0.000 0.994 80 I CA -0.810 60.498 61.300 0.014 0.000 1.158 80 I CB 0.916 39.014 38.000 0.165 0.000 1.315 80 I HN 0.255 nan 8.210 nan 0.000 0.451 81 Y N 4.241 124.622 120.300 0.134 0.000 2.352 81 Y HA 0.648 5.199 4.550 0.002 0.000 0.339 81 Y C 0.785 176.766 175.900 0.135 0.000 0.992 81 Y CA -0.474 57.704 58.100 0.130 0.000 1.100 81 Y CB 1.928 40.452 38.460 0.107 0.000 1.192 81 Y HN 0.594 nan 8.280 nan 0.000 0.458 82 G N 2.726 111.694 108.800 0.279 0.000 2.828 82 G HA2 0.568 4.529 3.960 0.003 0.000 0.244 82 G HA3 0.568 4.529 3.960 0.003 0.000 0.244 82 G C -2.782 172.241 174.900 0.204 0.000 1.365 82 G CA -1.826 43.411 45.100 0.227 0.000 1.041 82 G HN 0.344 nan 8.290 nan 0.000 0.560 83 P HA 0.252 nan 4.420 nan 0.000 0.274 83 P C -2.628 174.708 177.300 0.061 0.000 1.237 83 P CA -1.158 62.029 63.100 0.145 0.000 0.793 83 P CB 0.516 32.334 31.700 0.197 0.000 0.977 84 P HA 0.115 nan 4.420 nan 0.000 0.268 84 P C -0.150 176.945 177.300 -0.343 0.000 1.204 84 P CA 0.213 63.343 63.100 0.050 0.000 0.768 84 P CB 0.429 32.251 31.700 0.203 0.000 0.842 85 R N 1.931 122.165 120.500 -0.442 0.000 3.266 85 R HA 0.152 4.494 4.340 0.003 0.000 0.224 85 R C 0.020 175.737 176.300 -0.972 0.000 1.525 85 R CA -0.137 55.308 56.100 -1.091 0.000 1.364 85 R CB -0.385 29.585 30.300 -0.549 0.000 1.276 85 R HN 0.413 nan 8.270 nan 0.000 0.660 86 D N 1.195 121.009 120.400 -0.976 0.000 2.392 86 D HA 0.062 4.703 4.640 0.003 0.000 0.228 86 D C -0.096 175.936 176.300 -0.446 0.000 1.074 86 D CA -0.660 52.731 54.000 -1.015 0.000 0.838 86 D CB 0.575 40.992 40.800 -0.638 0.000 1.067 86 D HN 0.211 nan 8.370 nan 0.000 0.511 87 F N 1.168 121.028 119.950 -0.151 0.000 2.732 87 F HA 0.152 4.681 4.527 0.003 0.000 0.303 87 F C 1.324 177.062 175.800 -0.104 0.000 1.110 87 F CA -0.260 57.747 58.000 0.011 0.000 1.355 87 F CB 0.109 39.123 39.000 0.025 0.000 1.081 87 F HN 0.140 nan 8.300 nan 0.000 0.565 88 S N 0.444 116.167 115.700 0.039 0.000 2.563 88 S HA 0.297 4.768 4.470 0.003 0.000 0.294 88 S C 1.342 175.792 174.600 -0.249 0.000 1.279 88 S CA 0.865 59.016 58.200 -0.082 0.000 1.069 88 S CB 0.256 63.489 63.200 0.055 0.000 0.828 88 S HN 0.741 nan 8.310 nan 0.000 0.497 89 G N 2.122 110.595 108.800 -0.545 0.000 2.268 89 G HA2 -0.280 3.682 3.960 0.003 0.000 0.240 89 G HA3 -0.280 3.682 3.960 0.003 0.000 0.240 89 G C 0.057 174.746 174.900 -0.351 0.000 1.010 89 G CA 0.022 44.889 45.100 -0.387 0.000 0.618 89 G HN 0.906 nan 8.290 nan 0.000 0.516 90 Y N -1.395 118.905 120.300 -0.000 0.000 2.501 90 Y HA -0.208 4.343 4.550 0.002 0.000 0.326 90 Y C 1.088 176.975 175.900 -0.021 0.000 1.692 90 Y CA 0.259 58.340 58.100 -0.033 0.000 1.425 90 Y CB -1.500 36.898 38.460 -0.104 0.000 2.066 90 Y HN 0.903 nan 8.280 nan 0.000 0.254 91 N N -0.597 118.197 118.700 0.157 0.000 2.727 91 N HA -0.208 4.534 4.740 0.003 0.000 0.249 91 N C -0.801 174.718 175.510 0.015 0.000 1.048 91 N CA 1.488 54.569 53.050 0.052 0.000 0.714 91 N CB -0.819 37.684 38.487 0.027 0.000 0.959 91 N HN 0.535 nan 8.380 nan 0.000 0.544 92 K N -0.222 120.216 120.400 0.062 0.000 2.385 92 K HA 0.660 4.982 4.320 0.003 0.000 0.248 92 K C -0.395 176.182 176.600 -0.039 0.000 0.955 92 K CA -0.605 55.628 56.287 -0.090 0.000 0.816 92 K CB 2.442 34.845 32.500 -0.162 0.000 1.250 92 K HN 0.058 nan 8.250 nan 0.000 0.434 93 S N 1.425 116.892 115.700 -0.388 0.000 2.543 93 S HA 0.611 5.082 4.470 0.003 0.000 0.271 93 S C -2.018 172.257 174.600 -0.541 0.000 1.148 93 S CA -0.618 57.462 58.200 -0.200 0.000 0.914 93 S CB 0.541 63.681 63.200 -0.100 0.000 1.096 93 S HN 0.487 nan 8.310 nan 0.000 0.471 94 Y N 1.023 121.365 120.300 0.070 0.000 2.524 94 Y HA 0.592 5.144 4.550 0.003 0.000 0.347 94 Y C 0.260 176.242 175.900 0.137 0.000 1.005 94 Y CA -0.778 57.354 58.100 0.054 0.000 1.025 94 Y CB 2.378 40.831 38.460 -0.011 0.000 1.275 94 Y HN 0.546 nan 8.280 nan 0.000 0.460 95 S N 4.642 120.532 115.700 0.317 0.000 2.509 95 S HA 0.870 5.342 4.470 0.003 0.000 0.297 95 S C -1.225 173.633 174.600 0.430 0.000 1.118 95 S CA -0.663 57.741 58.200 0.340 0.000 1.074 95 S CB 1.006 64.385 63.200 0.298 0.000 1.038 95 S HN 0.518 nan 8.310 nan 0.000 0.498 96 L N -0.495 120.949 121.223 0.369 0.000 2.869 96 L HA 0.912 5.254 4.340 0.003 0.000 0.265 96 L C -1.151 175.482 176.870 -0.394 0.000 1.011 96 L CA -1.053 53.801 54.840 0.025 0.000 0.913 96 L CB 0.827 42.918 42.059 0.052 0.000 1.490 96 L HN 0.664 nan 8.230 nan 0.000 0.410 97 A N 1.767 124.053 122.820 -0.891 0.000 2.325 97 A HA 0.893 5.214 4.320 0.003 0.000 0.333 97 A C -0.244 177.141 177.584 -0.331 0.000 1.155 97 A CA -0.624 50.910 52.037 -0.838 0.000 0.814 97 A CB 1.113 19.321 19.000 -1.319 0.000 1.206 97 A HN 0.879 nan 8.150 nan 0.000 0.482 98 I N -0.005 120.473 120.570 -0.154 0.000 2.509 98 I HA 0.747 4.918 4.170 0.003 0.000 0.293 98 I C 0.464 176.625 176.117 0.074 0.000 1.020 98 I CA -0.954 60.335 61.300 -0.018 0.000 1.088 98 I CB 1.762 39.773 38.000 0.020 0.000 1.267 98 I HN 0.662 nan 8.210 nan 0.000 0.430 99 G N 3.759 112.604 108.800 0.074 0.000 2.484 99 G HA2 0.024 3.985 3.960 0.003 0.000 0.235 99 G HA3 0.024 3.985 3.960 0.003 0.000 0.235 99 G C 0.579 175.518 174.900 0.066 0.000 1.282 99 G CA -0.290 44.852 45.100 0.070 0.000 0.857 99 G HN 1.007 nan 8.290 nan 0.000 0.571 100 K N 0.017 120.347 120.400 -0.117 0.000 2.077 100 K HA -0.194 4.127 4.320 0.003 0.000 0.213 100 K C 1.803 178.283 176.600 -0.199 0.000 1.051 100 K CA 2.087 58.064 56.287 -0.516 0.000 0.929 100 K CB -0.148 31.752 32.500 -0.999 0.000 0.715 100 K HN 0.610 nan 8.250 nan 0.000 0.451 101 T N -2.019 112.505 114.554 -0.051 0.000 3.296 101 T HA 0.147 4.498 4.350 0.003 0.000 0.285 101 T C 1.085 175.930 174.700 0.241 0.000 1.014 101 T CA 0.093 62.231 62.100 0.064 0.000 0.920 101 T CB 0.687 69.565 68.868 0.017 0.000 1.143 101 T HN 0.213 nan 8.240 nan 0.000 0.522 102 S N 0.301 116.171 115.700 0.284 0.000 2.399 102 S HA -0.169 4.303 4.470 0.003 0.000 0.231 102 S C 1.601 176.448 174.600 0.412 0.000 1.022 102 S CA 0.471 58.927 58.200 0.427 0.000 0.983 102 S CB -0.841 62.549 63.200 0.316 0.000 0.803 102 S HN 0.569 nan 8.310 nan 0.000 0.480 103 Y N 0.877 121.314 120.300 0.228 0.000 2.395 103 Y HA 0.256 4.809 4.550 0.006 0.000 0.293 103 Y C 0.393 176.452 175.900 0.265 0.000 1.123 103 Y CA 0.405 58.657 58.100 0.253 0.000 1.227 103 Y CB 0.231 38.798 38.460 0.179 0.000 1.012 103 Y HN 0.383 nan 8.280 nan 0.000 0.552 104 Y N 0.650 121.032 120.300 0.138 0.000 2.287 104 Y HA 0.332 4.882 4.550 -0.000 0.000 0.321 104 Y C -1.965 173.886 175.900 -0.082 0.000 1.173 104 Y CA -1.339 56.787 58.100 0.044 0.000 1.124 104 Y CB 0.821 39.341 38.460 0.100 0.000 1.201 104 Y HN -0.063 nan 8.280 nan 0.000 0.421 105 D N 8.429 128.598 120.400 -0.385 0.000 2.613 105 D HA 0.305 4.946 4.640 0.003 0.000 0.230 105 D C -2.339 173.629 176.300 -0.553 0.000 1.365 105 D CA -1.968 51.821 54.000 -0.352 0.000 0.976 105 D CB 2.777 43.515 40.800 -0.105 0.000 1.415 105 D HN 0.247 nan 8.370 nan 0.000 0.589 106 P HA -0.107 nan 4.420 nan 0.000 0.221 106 P C 1.091 177.913 177.300 -0.796 0.000 1.145 106 P CA 0.835 63.019 63.100 -1.528 0.000 0.795 106 P CB 0.185 30.895 31.700 -1.650 0.000 0.775 107 T N -0.096 114.250 114.554 -0.347 0.000 2.946 107 T HA -0.120 4.232 4.350 0.003 0.000 0.271 107 T C 1.766 176.490 174.700 0.040 0.000 1.104 107 T CA 1.994 64.078 62.100 -0.026 0.000 1.114 107 T CB -1.162 67.845 68.868 0.231 0.000 0.867 107 T HN 0.397 nan 8.240 nan 0.000 0.513 108 T N -0.378 113.964 114.554 -0.353 0.000 2.929 108 T HA 0.088 4.439 4.350 0.003 0.000 0.271 108 T C 2.086 176.735 174.700 -0.085 0.000 1.085 108 T CA 1.121 62.862 62.100 -0.598 0.000 1.125 108 T CB -0.806 67.601 68.868 -0.768 0.000 0.874 108 T HN 0.563 nan 8.240 nan 0.000 0.494 109 G N 1.065 109.899 108.800 0.057 0.000 2.168 109 G HA2 -0.230 3.732 3.960 0.003 0.000 0.263 109 G HA3 -0.230 3.732 3.960 0.003 0.000 0.263 109 G C 0.164 175.246 174.900 0.303 0.000 0.977 109 G CA 0.473 45.703 45.100 0.217 0.000 0.659 109 G HN 1.001 nan 8.290 nan 0.000 0.533 110 T N -0.538 114.199 114.554 0.305 0.000 2.886 110 T HA 0.672 5.024 4.350 0.003 0.000 0.292 110 T C -0.490 174.273 174.700 0.105 0.000 1.012 110 T CA -0.827 61.386 62.100 0.189 0.000 0.982 110 T CB 2.548 71.515 68.868 0.164 0.000 1.018 110 T HN 0.349 nan 8.240 nan 0.000 0.451 111 K N 1.957 122.284 120.400 -0.121 0.000 2.259 111 K HA 0.628 4.949 4.320 0.003 0.000 0.249 111 K C -0.647 175.923 176.600 -0.050 0.000 0.942 111 K CA -1.044 55.055 56.287 -0.314 0.000 0.816 111 K CB 2.133 34.206 32.500 -0.713 0.000 1.155 111 K HN 0.707 nan 8.250 nan 0.000 0.428 112 W N 1.048 122.209 121.300 -0.231 0.000 2.804 112 W HA 0.510 5.144 4.660 -0.042 0.000 0.352 112 W C -1.048 175.361 176.519 -0.184 0.000 1.153 112 W CA -0.817 56.426 57.345 -0.171 0.000 1.119 112 W CB 0.402 29.780 29.460 -0.138 0.000 1.448 112 W HN 0.364 nan 8.180 nan 0.000 0.600 113 N N 1.476 120.123 118.700 -0.089 0.000 2.238 113 N HA 0.116 4.857 4.740 0.003 0.000 0.302 113 N C -1.786 173.620 175.510 -0.174 0.000 1.072 113 N CA -0.491 52.387 53.050 -0.286 0.000 0.792 113 N CB 2.280 40.674 38.487 -0.155 0.000 1.425 113 N HN 0.331 nan 8.380 nan 0.000 0.478 114 D N 0.976 121.165 120.400 -0.352 0.000 2.454 114 D HA 0.101 4.743 4.640 0.003 0.000 0.225 114 D C -0.004 176.229 176.300 -0.113 0.000 1.081 114 D CA -0.395 53.508 54.000 -0.162 0.000 0.864 114 D CB 0.638 41.287 40.800 -0.252 0.000 1.040 114 D HN 0.491 nan 8.370 nan 0.000 0.517 115 D N 1.053 121.424 120.400 -0.049 0.000 2.340 115 D HA -0.113 4.528 4.640 0.003 0.000 0.220 115 D C 1.322 177.601 176.300 -0.035 0.000 1.039 115 D CA 0.244 54.218 54.000 -0.044 0.000 0.866 115 D CB -0.279 40.504 40.800 -0.027 0.000 0.913 115 D HN 0.309 nan 8.370 nan 0.000 0.523 116 T N -1.970 112.561 114.554 -0.038 0.000 3.129 116 T HA 0.186 4.537 4.350 0.003 0.000 0.251 116 T C 0.774 175.460 174.700 -0.024 0.000 1.117 116 T CA -0.397 61.684 62.100 -0.030 0.000 1.034 116 T CB -0.506 68.336 68.868 -0.043 0.000 0.968 116 T HN 0.122 nan 8.240 nan 0.000 0.526 117 I N 2.982 123.530 120.570 -0.035 0.000 2.359 117 I HA 0.351 4.522 4.170 0.003 0.000 0.294 117 I C -0.007 176.096 176.117 -0.024 0.000 0.987 117 I CA -0.822 60.464 61.300 -0.025 0.000 1.225 117 I CB 1.749 39.722 38.000 -0.044 0.000 1.366 117 I HN 0.199 nan 8.210 nan 0.000 0.466 118 T N 3.728 118.276 114.554 -0.010 0.000 2.786 118 T HA 0.556 4.907 4.350 0.003 0.000 0.283 118 T C -2.078 172.619 174.700 -0.006 0.000 0.992 118 T CA -1.607 60.487 62.100 -0.009 0.000 0.954 118 T CB 1.164 70.030 68.868 -0.003 0.000 0.934 118 T HN 0.344 nan 8.240 nan 0.000 0.440 119 P HA 0.250 nan 4.420 nan 0.000 0.274 119 P C 1.030 178.313 177.300 -0.027 0.000 1.231 119 P CA -0.586 62.504 63.100 -0.017 0.000 0.790 119 P CB 1.118 32.808 31.700 -0.015 0.000 0.951 120 V N 1.728 121.622 119.914 -0.032 0.000 2.490 120 V HA -0.223 3.899 4.120 0.003 0.000 0.250 120 V C 2.629 178.688 176.094 -0.058 0.000 1.061 120 V CA 2.498 64.769 62.300 -0.047 0.000 1.064 120 V CB -1.237 30.561 31.823 -0.042 0.000 0.670 120 V HN 0.803 nan 8.190 nan 0.000 0.461 121 S N -0.180 115.493 115.700 -0.045 0.000 2.419 121 S HA -0.230 4.242 4.470 0.003 0.000 0.235 121 S C 1.469 176.050 174.600 -0.033 0.000 1.019 121 S CA 1.592 59.766 58.200 -0.044 0.000 0.982 121 S CB -0.430 62.749 63.200 -0.035 0.000 0.789 121 S HN 0.581 nan 8.310 nan 0.000 0.490 122 D N 1.619 122.003 120.400 -0.028 0.000 2.347 122 D HA 0.162 4.803 4.640 0.003 0.000 0.213 122 D C 1.535 177.805 176.300 -0.050 0.000 0.985 122 D CA 0.903 54.904 54.000 0.001 0.000 0.879 122 D CB -0.363 40.436 40.800 -0.002 0.000 0.919 122 D HN 0.592 nan 8.370 nan 0.000 0.526 123 G N 0.418 109.136 108.800 -0.137 0.000 3.502 123 G HA2 0.071 4.033 3.960 0.003 0.000 0.267 123 G HA3 0.071 4.033 3.960 0.003 0.000 0.267 123 G C 0.235 174.912 174.900 -0.373 0.000 1.090 123 G CA -0.389 44.532 45.100 -0.299 0.000 0.795 123 G HN 0.228 nan 8.290 nan 0.000 0.535 124 Q N -0.277 119.383 119.800 -0.233 0.000 2.235 124 Q HA 0.468 4.810 4.340 0.003 0.000 0.256 124 Q C -0.861 175.028 176.000 -0.184 0.000 0.951 124 Q CA -0.683 54.993 55.803 -0.212 0.000 0.890 124 Q CB 1.289 29.953 28.738 -0.125 0.000 1.279 124 Q HN -0.024 nan 8.270 nan 0.000 0.444 125 D N 1.198 121.418 120.400 -0.301 0.000 2.718 125 D HA -0.150 4.492 4.640 0.003 0.000 0.242 125 D C -0.990 175.035 176.300 -0.458 0.000 1.123 125 D CA 0.829 54.594 54.000 -0.392 0.000 0.690 125 D CB -1.302 39.318 40.800 -0.300 0.000 1.059 125 D HN 0.596 nan 8.370 nan 0.000 0.429 126 I N 0.216 120.398 120.570 -0.647 0.000 2.337 126 I HA 0.172 4.343 4.170 0.003 0.000 0.291 126 I C 1.021 176.847 176.117 -0.485 0.000 1.046 126 I CA -0.627 60.288 61.300 -0.642 0.000 1.324 126 I CB 0.354 37.544 38.000 -1.349 0.000 1.409 126 I HN -0.035 nan 8.210 nan 0.000 0.494 127 W N 6.312 127.442 121.300 -0.284 0.000 2.158 127 W HA 0.272 4.943 4.660 0.018 0.000 0.339 127 W C 0.954 177.219 176.519 -0.423 0.000 1.294 127 W CA -0.365 56.686 57.345 -0.491 0.000 1.231 127 W CB 0.321 29.287 29.460 -0.824 0.000 1.143 127 W HN 0.374 nan 8.180 nan 0.000 0.571 128 R N 1.246 121.753 120.500 0.012 0.000 2.580 128 R HA 0.537 4.879 4.340 0.003 0.000 0.267 128 R C 0.574 176.713 176.300 -0.267 0.000 1.125 128 R CA -0.470 55.590 56.100 -0.067 0.000 1.188 128 R CB 0.266 30.505 30.300 -0.101 0.000 1.155 128 R HN 0.663 nan 8.270 nan 0.000 0.586 129 G N -0.244 108.406 108.800 -0.249 0.000 2.521 129 G HA2 0.338 4.299 3.960 0.003 0.000 0.323 129 G HA3 0.338 4.299 3.960 0.003 0.000 0.323 129 G C -1.398 173.370 174.900 -0.220 0.000 1.211 129 G CA -0.827 44.146 45.100 -0.212 0.000 0.979 129 G HN 0.477 nan 8.290 nan 0.000 0.490 130 W N 0.231 121.627 121.300 0.160 0.000 2.331 130 W HA 0.384 5.050 4.660 0.010 0.000 0.306 130 W C 1.418 178.116 176.519 0.299 0.000 1.162 130 W CA -0.531 56.934 57.345 0.200 0.000 1.232 130 W CB 1.490 31.061 29.460 0.187 0.000 1.235 130 W HN 0.500 nan 8.180 nan 0.000 0.479 131 T N 0.792 115.640 114.554 0.491 0.000 2.746 131 T HA -0.245 4.107 4.350 0.003 0.000 0.267 131 T C 0.992 175.987 174.700 0.492 0.000 1.039 131 T CA 1.686 64.037 62.100 0.420 0.000 1.142 131 T CB -0.225 68.746 68.868 0.171 0.000 0.866 131 T HN 0.441 nan 8.240 nan 0.000 0.444 132 H N -0.199 119.193 119.070 0.537 0.000 2.622 132 H HA 0.194 4.752 4.556 0.003 0.000 0.269 132 H C 2.278 177.782 175.328 0.293 0.000 0.977 132 H CA 1.070 57.358 56.048 0.400 0.000 1.179 132 H CB 0.345 30.273 29.762 0.277 0.000 1.458 132 H HN 0.378 nan 8.280 nan 0.000 0.531 133 T N -2.790 111.993 114.554 0.383 0.000 3.022 133 T HA 0.201 4.553 4.350 0.003 0.000 0.250 133 T C 1.423 176.245 174.700 0.203 0.000 1.060 133 T CA 0.129 62.362 62.100 0.221 0.000 1.013 133 T CB 0.079 69.005 68.868 0.096 0.000 0.982 133 T HN 0.231 nan 8.240 nan 0.000 0.508 134 G N 1.170 110.136 108.800 0.277 0.000 2.588 134 G HA2 0.534 4.496 3.960 0.003 0.000 0.278 134 G HA3 0.534 4.496 3.960 0.003 0.000 0.278 134 G C -0.677 174.233 174.900 0.018 0.000 1.307 134 G CA -0.663 44.420 45.100 -0.028 0.000 1.016 134 G HN 0.230 nan 8.290 nan 0.000 0.503 135 K N -0.853 119.451 120.400 -0.161 0.000 2.422 135 K HA 0.285 4.606 4.320 0.003 0.000 0.251 135 K C -1.610 174.995 176.600 0.009 0.000 0.933 135 K CA -0.438 55.883 56.287 0.056 0.000 0.798 135 K CB 2.434 34.979 32.500 0.076 0.000 1.238 135 K HN 0.539 nan 8.250 nan 0.000 0.428 136 W N 0.518 122.005 121.300 0.312 0.000 2.570 136 W HA 0.476 5.134 4.660 -0.002 0.000 0.337 136 W C 0.176 177.077 176.519 0.637 0.000 1.067 136 W CA -0.108 57.521 57.345 0.472 0.000 1.229 136 W CB 1.741 31.441 29.460 0.399 0.000 1.355 136 W HN 0.385 nan 8.180 nan 0.000 0.555 137 S N 1.255 117.495 115.700 0.901 0.000 2.671 137 S HA 0.781 5.252 4.470 0.003 0.000 0.277 137 S C -1.295 173.618 174.600 0.523 0.000 1.165 137 S CA -0.839 57.755 58.200 0.657 0.000 0.822 137 S CB 1.638 65.204 63.200 0.611 0.000 1.150 137 S HN 0.356 nan 8.310 nan 0.000 0.479 138 F N -0.241 119.742 119.950 0.056 0.000 2.685 138 F HA 0.939 5.467 4.527 0.002 0.000 0.315 138 F C -1.627 174.325 175.800 0.252 0.000 1.126 138 F CA -1.534 56.425 58.000 -0.067 0.000 0.950 138 F CB 0.957 39.635 39.000 -0.537 0.000 1.360 138 F HN 0.670 nan 8.300 nan 0.000 0.469 139 F N -0.877 119.225 119.950 0.253 0.000 2.693 139 F HA 0.566 5.095 4.527 0.003 0.000 0.309 139 F C -1.900 174.149 175.800 0.415 0.000 1.129 139 F CA -1.294 56.853 58.000 0.244 0.000 0.948 139 F CB 1.269 40.396 39.000 0.212 0.000 1.315 139 F HN 0.512 nan 8.300 nan 0.000 0.447 140 N N 0.591 119.618 118.700 0.545 0.000 2.430 140 N HA 0.690 5.432 4.740 0.003 0.000 0.292 140 N C -0.414 175.397 175.510 0.503 0.000 1.051 140 N CA -0.275 53.067 53.050 0.486 0.000 0.917 140 N CB 2.003 40.716 38.487 0.377 0.000 1.164 140 N HN 1.089 nan 8.380 nan 0.000 0.484 141 G N 0.695 109.827 108.800 0.553 0.000 2.727 141 G HA2 0.538 4.499 3.960 0.003 0.000 0.289 141 G HA3 0.538 4.499 3.960 0.003 0.000 0.289 141 G C -1.240 173.898 174.900 0.397 0.000 1.418 141 G CA -0.418 44.990 45.100 0.514 0.000 0.818 141 G HN 0.257 nan 8.290 nan 0.000 0.486 142 K N -0.080 120.508 120.400 0.312 0.000 2.259 142 K HA 0.710 5.032 4.320 0.003 0.000 0.252 142 K C 0.317 177.015 176.600 0.163 0.000 0.936 142 K CA -0.233 56.183 56.287 0.215 0.000 0.810 142 K CB 1.940 34.539 32.500 0.165 0.000 1.143 142 K HN 0.802 nan 8.250 nan 0.000 0.427 143 A N 1.385 124.275 122.820 0.116 0.000 2.567 143 A HA 0.387 4.709 4.320 0.003 0.000 0.240 143 A C 1.265 178.874 177.584 0.042 0.000 1.053 143 A CA 1.287 53.357 52.037 0.054 0.000 0.755 143 A CB -0.925 18.086 19.000 0.018 0.000 0.978 143 A HN 0.993 nan 8.150 nan 0.000 0.507 144 G N 1.913 110.723 108.800 0.017 0.000 2.217 144 G HA2 -0.208 3.754 3.960 0.003 0.000 0.246 144 G HA3 -0.208 3.754 3.960 0.003 0.000 0.246 144 G C -0.014 174.880 174.900 -0.010 0.000 0.990 144 G CA 0.282 45.384 45.100 0.003 0.000 0.627 144 G HN 0.881 nan 8.290 nan 0.000 0.522 145 D N 1.675 122.076 120.400 0.002 0.000 2.520 145 D HA 0.306 4.948 4.640 0.003 0.000 0.243 145 D C 0.664 176.883 176.300 -0.135 0.000 1.160 145 D CA 0.769 54.744 54.000 -0.042 0.000 0.877 145 D CB 0.522 41.327 40.800 0.008 0.000 1.150 145 D HN 0.386 nan 8.370 nan 0.000 0.494 146 K N 3.401 123.709 120.400 -0.153 0.000 2.281 146 K HA 0.445 4.767 4.320 0.003 0.000 0.272 146 K C 0.150 176.586 176.600 -0.274 0.000 1.048 146 K CA -0.498 55.684 56.287 -0.175 0.000 0.898 146 K CB 0.958 33.389 32.500 -0.114 0.000 1.128 146 K HN 0.460 nan 8.250 nan 0.000 0.460 147 I N -1.419 118.946 120.570 -0.342 0.000 3.108 147 I HA 0.552 4.724 4.170 0.003 0.000 0.312 147 I C -0.691 175.229 176.117 -0.330 0.000 1.095 147 I CA -0.830 60.195 61.300 -0.458 0.000 1.000 147 I CB 2.523 40.046 38.000 -0.794 0.000 1.229 147 I HN 0.155 nan 8.210 nan 0.000 0.454 148 T N 4.366 118.727 114.554 -0.320 0.000 2.809 148 T HA 0.487 4.838 4.350 0.003 0.000 0.284 148 T C -0.704 173.813 174.700 -0.305 0.000 0.992 148 T CA -0.297 61.650 62.100 -0.256 0.000 0.957 148 T CB 1.352 70.106 68.868 -0.190 0.000 0.942 148 T HN 0.498 nan 8.240 nan 0.000 0.439 149 L N 3.411 124.439 121.223 -0.325 0.000 2.276 149 L HA 0.755 5.097 4.340 0.003 0.000 0.286 149 L C -0.085 176.556 176.870 -0.381 0.000 1.061 149 L CA 0.210 54.812 54.840 -0.397 0.000 0.807 149 L CB 1.295 43.053 42.059 -0.502 0.000 1.177 149 L HN 0.603 nan 8.230 nan 0.000 0.429 150 S N 4.261 119.702 115.700 -0.431 0.000 2.557 150 S HA 0.834 5.305 4.470 0.003 0.000 0.291 150 S C -1.396 172.858 174.600 -0.577 0.000 1.116 150 S CA -0.540 57.353 58.200 -0.513 0.000 0.992 150 S CB 1.223 64.237 63.200 -0.309 0.000 1.028 150 S HN 0.469 nan 8.310 nan 0.000 0.484 151 V N 5.766 125.146 119.914 -0.890 0.000 2.531 151 V HA 0.660 4.781 4.120 0.003 0.000 0.301 151 V C -0.404 175.452 176.094 -0.396 0.000 1.034 151 V CA -0.613 61.341 62.300 -0.577 0.000 0.865 151 V CB 1.366 32.867 31.823 -0.536 0.000 0.995 151 V HN 0.961 nan 8.190 nan 0.000 0.424 152 Q N 3.591 123.283 119.800 -0.180 0.000 2.565 152 Q HA 0.672 5.013 4.340 0.003 0.000 0.294 152 Q C -0.891 175.100 176.000 -0.014 0.000 1.005 152 Q CA -1.242 54.507 55.803 -0.090 0.000 0.771 152 Q CB 2.040 30.723 28.738 -0.092 0.000 1.486 152 Q HN 0.544 nan 8.270 nan 0.000 0.422 153 R N 1.023 121.531 120.500 0.013 0.000 2.585 153 R HA 0.016 4.358 4.340 0.003 0.000 0.275 153 R C -0.514 175.813 176.300 0.044 0.000 1.018 153 R CA 0.293 56.418 56.100 0.042 0.000 1.072 153 R CB 0.082 30.404 30.300 0.037 0.000 0.953 153 R HN 0.638 nan 8.270 nan 0.000 0.419 154 D N 1.211 121.664 120.400 0.089 0.000 2.423 154 D HA 0.032 4.674 4.640 0.003 0.000 0.238 154 D C 1.076 177.389 176.300 0.022 0.000 1.142 154 D CA 0.539 54.587 54.000 0.080 0.000 0.884 154 D CB 1.009 41.904 40.800 0.158 0.000 1.199 154 D HN 0.504 nan 8.370 nan 0.000 0.438 155 A N 2.797 125.613 122.820 -0.006 0.000 1.917 155 A HA -0.311 4.011 4.320 0.003 0.000 0.219 155 A C 1.938 179.495 177.584 -0.045 0.000 1.182 155 A CA 2.248 54.268 52.037 -0.027 0.000 0.633 155 A CB -1.017 17.961 19.000 -0.036 0.000 0.819 155 A HN 0.843 nan 8.150 nan 0.000 0.448 156 Q N -0.960 118.797 119.800 -0.072 0.000 2.364 156 Q HA -0.079 4.263 4.340 0.003 0.000 0.209 156 Q C 0.770 176.725 176.000 -0.075 0.000 0.977 156 Q CA 1.648 57.391 55.803 -0.100 0.000 0.885 156 Q CB -0.197 28.431 28.738 -0.184 0.000 0.941 156 Q HN 0.743 nan 8.270 nan 0.000 0.464 157 E N -0.498 119.677 120.200 -0.041 0.000 2.812 157 E HA 0.275 4.626 4.350 0.003 0.000 0.211 157 E C 0.795 177.377 176.600 -0.030 0.000 0.986 157 E CA 0.189 56.568 56.400 -0.035 0.000 1.119 157 E CB 0.737 30.436 29.700 -0.001 0.000 1.046 157 E HN 0.437 nan 8.360 nan 0.000 0.474 158 A N 1.269 124.075 122.820 -0.023 0.000 2.070 158 A HA -0.147 4.174 4.320 0.003 0.000 0.220 158 A C 2.143 179.721 177.584 -0.009 0.000 1.159 158 A CA 1.784 53.815 52.037 -0.010 0.000 0.656 158 A CB -0.190 18.802 19.000 -0.012 0.000 0.800 158 A HN 0.242 nan 8.150 nan 0.000 0.453 159 S N -1.527 114.156 115.700 -0.028 0.000 2.593 159 S HA 0.491 4.963 4.470 0.003 0.000 0.236 159 S C 0.027 174.590 174.600 -0.062 0.000 0.991 159 S CA -0.514 57.669 58.200 -0.029 0.000 0.963 159 S CB -0.289 62.895 63.200 -0.027 0.000 0.865 159 S HN 0.264 nan 8.310 nan 0.000 0.488 160 L N 2.382 123.551 121.223 -0.090 0.000 2.272 160 L HA 0.494 4.835 4.340 0.003 0.000 0.289 160 L C -0.149 176.581 176.870 -0.233 0.000 1.032 160 L CA -0.660 54.085 54.840 -0.159 0.000 0.810 160 L CB 1.467 43.423 42.059 -0.172 0.000 1.205 160 L HN 0.053 nan 8.230 nan 0.000 0.422 161 K N 1.991 122.179 120.400 -0.352 0.000 2.298 161 K HA 0.527 4.848 4.320 0.003 0.000 0.280 161 K C 0.647 176.878 176.600 -0.614 0.000 1.032 161 K CA 0.258 56.111 56.287 -0.722 0.000 0.958 161 K CB 1.536 33.445 32.500 -0.985 0.000 0.978 161 K HN 0.872 nan 8.250 nan 0.000 0.472 162 G N 0.934 109.425 108.800 -0.516 0.000 3.914 162 G HA2 -0.026 3.935 3.960 0.003 0.000 0.187 162 G HA3 -0.026 3.935 3.960 0.003 0.000 0.187 162 G C -0.351 174.658 174.900 0.181 0.000 0.927 162 G CA -0.011 45.015 45.100 -0.125 0.000 0.893 162 G HN 0.708 nan 8.290 nan 0.000 0.354 163 A N 1.284 124.161 122.820 0.095 0.000 2.488 163 A HA 0.583 4.904 4.320 0.003 0.000 0.249 163 A C -0.329 177.260 177.584 0.008 0.000 1.083 163 A CA 0.298 52.424 52.037 0.149 0.000 0.768 163 A CB -0.110 18.953 19.000 0.105 0.000 1.017 163 A HN 0.457 nan 8.150 nan 0.000 0.496 164 H N 3.405 122.643 119.070 0.280 0.000 2.607 164 H HA 0.261 4.818 4.556 0.003 0.000 0.248 164 H C -2.773 172.665 175.328 0.184 0.000 1.355 164 H CA -1.622 54.548 56.048 0.204 0.000 1.524 164 H CB 0.795 30.670 29.762 0.189 0.000 1.563 164 H HN 0.486 nan 8.280 nan 0.000 0.509 165 P HA 0.201 nan 4.420 nan 0.000 0.271 165 P C 0.585 178.047 177.300 0.271 0.000 1.218 165 P CA 0.059 63.332 63.100 0.289 0.000 0.780 165 P CB 1.507 33.392 31.700 0.308 0.000 0.901 166 G N 1.040 109.850 108.800 0.017 0.000 2.680 166 G HA2 0.786 4.747 3.960 0.003 0.000 0.290 166 G HA3 0.786 4.747 3.960 0.003 0.000 0.290 166 G C -1.724 173.189 174.900 0.022 0.000 1.355 166 G CA -0.880 43.990 45.100 -0.384 0.000 0.903 166 G HN 0.522 nan 8.290 nan 0.000 0.474 167 F N -1.313 118.572 119.950 -0.107 0.000 2.643 167 F HA 0.856 5.387 4.527 0.007 0.000 0.314 167 F C -1.443 174.510 175.800 0.254 0.000 1.096 167 F CA -1.556 56.541 58.000 0.161 0.000 0.953 167 F CB 1.686 40.765 39.000 0.130 0.000 1.345 167 F HN 0.407 nan 8.300 nan 0.000 0.468 168 I N 2.910 123.586 120.570 0.176 0.000 2.533 168 I HA 0.456 4.627 4.170 0.003 0.000 0.290 168 I C -1.698 174.405 176.117 -0.023 0.000 1.056 168 I CA -0.932 60.251 61.300 -0.196 0.000 1.057 168 I CB 2.113 39.965 38.000 -0.247 0.000 1.240 168 I HN 0.646 nan 8.210 nan 0.000 0.423 169 L N 6.650 127.765 121.223 -0.181 0.000 2.325 169 L HA 0.654 4.995 4.340 0.003 0.000 0.281 169 L C -1.512 175.251 176.870 -0.177 0.000 1.004 169 L CA 0.081 54.957 54.840 0.059 0.000 0.823 169 L CB 0.912 43.132 42.059 0.268 0.000 1.236 169 L HN 0.303 nan 8.230 nan 0.000 0.415 170 F N 3.406 123.540 119.950 0.306 0.000 2.507 170 F HA 0.471 4.995 4.527 -0.004 0.000 0.327 170 F C -0.783 175.210 175.800 0.322 0.000 1.068 170 F CA -0.246 57.945 58.000 0.319 0.000 0.965 170 F CB 1.487 40.692 39.000 0.343 0.000 1.192 170 F HN 0.516 nan 8.300 nan 0.000 0.476 171 W N 3.736 125.196 121.300 0.266 0.000 2.478 171 W HA 0.594 5.253 4.660 -0.002 0.000 0.318 171 W C -0.772 175.803 176.519 0.093 0.000 1.062 171 W CA -1.597 55.675 57.345 -0.122 0.000 1.210 171 W CB 1.210 30.520 29.460 -0.250 0.000 1.325 171 W HN 0.473 nan 8.180 nan 0.000 0.496 172 R N 8.705 128.908 120.500 -0.495 0.000 2.287 172 R HA 0.335 4.676 4.340 0.003 0.000 0.316 172 R C -1.747 174.049 176.300 -0.841 0.000 1.050 172 R CA -1.465 54.397 56.100 -0.397 0.000 0.983 172 R CB 1.277 31.589 30.300 0.020 0.000 1.140 172 R HN 0.227 nan 8.270 nan 0.000 0.528 173 P HA -0.133 nan 4.420 nan 0.000 0.222 173 P C 0.034 177.068 177.300 -0.444 0.000 1.147 173 P CA 0.993 63.378 63.100 -1.192 0.000 0.790 173 P CB 0.425 31.514 31.700 -1.018 0.000 0.780 174 E N -0.406 119.634 120.200 -0.267 0.000 2.267 174 E HA -0.022 4.330 4.350 0.003 0.000 0.197 174 E C 1.690 178.201 176.600 -0.147 0.000 0.998 174 E CA 1.480 57.796 56.400 -0.140 0.000 0.830 174 E CB -0.984 28.680 29.700 -0.059 0.000 0.751 174 E HN 0.350 nan 8.360 nan 0.000 0.491 175 G N -1.470 107.232 108.800 -0.163 0.000 2.176 175 G HA2 -0.114 3.848 3.960 0.003 0.000 0.232 175 G HA3 -0.114 3.848 3.960 0.003 0.000 0.232 175 G C 0.448 175.202 174.900 -0.242 0.000 0.986 175 G CA -0.018 45.023 45.100 -0.099 0.000 0.643 175 G HN 0.780 nan 8.290 nan 0.000 0.522 176 G N -1.383 107.095 108.800 -0.538 0.000 2.430 176 G HA2 0.657 4.619 3.960 0.003 0.000 0.300 176 G HA3 0.657 4.619 3.960 0.003 0.000 0.300 176 G C -3.264 171.075 174.900 -0.935 0.000 1.330 176 G CA -0.090 44.382 45.100 -1.046 0.000 0.813 176 G HN 0.262 nan 8.290 nan 0.000 0.487 177 P HA 0.293 nan 4.420 nan 0.000 0.264 177 P C -0.503 176.679 177.300 -0.196 0.000 1.183 177 P CA -0.134 62.783 63.100 -0.305 0.000 0.763 177 P CB 0.739 32.330 31.700 -0.182 0.000 0.807 178 L N 5.812 126.945 121.223 -0.149 0.000 2.277 178 L HA 0.460 4.801 4.340 0.003 0.000 0.284 178 L C -1.093 175.730 176.870 -0.078 0.000 1.028 178 L CA -0.734 54.013 54.840 -0.156 0.000 0.835 178 L CB -0.495 41.377 42.059 -0.312 0.000 1.215 178 L HN 0.130 nan 8.230 nan 0.000 0.425 179 F N 5.956 125.816 119.950 -0.151 0.000 2.410 179 F HA 0.451 4.981 4.527 0.005 0.000 0.348 179 F C -1.028 174.722 175.800 -0.082 0.000 1.106 179 F CA -0.227 57.708 58.000 -0.108 0.000 1.163 179 F CB 0.582 39.510 39.000 -0.120 0.000 1.129 179 F HN 0.553 nan 8.300 nan 0.000 0.516 180 W N 8.235 128.919 121.300 -1.026 0.000 2.591 180 W HA 0.603 5.268 4.660 0.008 0.000 0.311 180 W C -1.132 174.821 176.519 -0.943 0.000 1.003 180 W CA -1.271 55.573 57.345 -0.836 0.000 1.332 180 W CB 1.332 30.487 29.460 -0.509 0.000 1.272 180 W HN 0.884 nan 8.180 nan 0.000 0.412 181 A N 2.430 124.773 122.820 -0.795 0.000 2.498 181 A HA 0.490 4.811 4.320 0.003 0.000 0.239 181 A C 1.261 178.801 177.584 -0.072 0.000 1.068 181 A CA 1.474 53.278 52.037 -0.390 0.000 0.766 181 A CB 0.065 18.991 19.000 -0.124 0.000 1.003 181 A HN 1.732 nan 8.150 nan 0.000 0.497 182 G N 1.079 109.863 108.800 -0.026 0.000 2.195 182 G HA2 -0.189 3.772 3.960 0.003 0.000 0.246 182 G HA3 -0.189 3.772 3.960 0.003 0.000 0.246 182 G C 0.609 175.572 174.900 0.106 0.000 0.984 182 G CA 1.023 46.151 45.100 0.047 0.000 0.633 182 G HN 1.971 nan 8.290 nan 0.000 0.525 183 T N -2.035 112.540 114.554 0.036 0.000 2.754 183 T HA 0.494 4.846 4.350 0.003 0.000 0.286 183 T C 1.348 176.116 174.700 0.113 0.000 0.997 183 T CA 0.756 62.927 62.100 0.117 0.000 0.982 183 T CB 1.367 70.221 68.868 -0.024 0.000 1.027 183 T HN 0.361 nan 8.240 nan 0.000 0.529 184 Q N 0.145 120.015 119.800 0.116 0.000 2.096 184 Q HA -0.225 4.116 4.340 0.003 0.000 0.208 184 Q C 0.766 176.795 176.000 0.048 0.000 0.993 184 Q CA 2.191 58.036 55.803 0.071 0.000 0.862 184 Q CB -0.192 28.591 28.738 0.076 0.000 0.915 184 Q HN 0.737 nan 8.270 nan 0.000 0.416 185 D N -0.714 119.706 120.400 0.034 0.000 2.402 185 D HA 0.150 4.792 4.640 0.003 0.000 0.216 185 D C 0.104 176.426 176.300 0.037 0.000 1.128 185 D CA 0.164 54.182 54.000 0.030 0.000 0.833 185 D CB 0.639 41.453 40.800 0.022 0.000 0.971 185 D HN 0.271 nan 8.370 nan 0.000 0.503 186 L N 0.438 121.679 121.223 0.030 0.000 3.291 186 L HA 0.216 4.557 4.340 0.003 0.000 0.307 186 L C 0.444 177.340 176.870 0.043 0.000 1.303 186 L CA 0.044 54.908 54.840 0.041 0.000 0.949 186 L CB 0.993 43.014 42.059 -0.062 0.000 1.375 186 L HN -0.282 nan 8.230 nan 0.000 0.596 187 D N 0.574 121.005 120.400 0.051 0.000 2.501 187 D HA 0.086 4.727 4.640 0.003 0.000 0.226 187 D C 0.537 176.867 176.300 0.050 0.000 1.198 187 D CA 0.303 54.335 54.000 0.053 0.000 0.830 187 D CB 0.606 41.441 40.800 0.058 0.000 1.014 187 D HN 0.251 nan 8.370 nan 0.000 0.496 188 E N -0.732 119.501 120.200 0.055 0.000 3.385 188 E HA 0.354 4.706 4.350 0.003 0.000 0.206 188 E C 0.701 177.331 176.600 0.050 0.000 0.997 188 E CA -0.147 56.280 56.400 0.045 0.000 1.278 188 E CB 0.841 30.562 29.700 0.036 0.000 1.165 188 E HN 0.192 nan 8.360 nan 0.000 0.452 189 G N 1.438 110.276 108.800 0.063 0.000 2.162 189 G HA2 -0.340 3.621 3.960 0.003 0.000 0.260 189 G HA3 -0.340 3.621 3.960 0.003 0.000 0.260 189 G C 0.241 175.186 174.900 0.075 0.000 0.976 189 G CA 0.018 45.155 45.100 0.062 0.000 0.655 189 G HN 0.298 nan 8.290 nan 0.000 0.533 190 Q N 0.135 120.003 119.800 0.113 0.000 2.361 190 Q HA 0.466 4.808 4.340 0.003 0.000 0.276 190 Q C 1.697 177.770 176.000 0.122 0.000 1.022 190 Q CA 1.089 56.962 55.803 0.116 0.000 0.898 190 Q CB 0.759 29.609 28.738 0.187 0.000 1.246 190 Q HN 0.545 nan 8.270 nan 0.000 0.410 191 T N -2.279 112.200 114.554 -0.125 0.000 3.023 191 T HA 0.610 4.961 4.350 0.003 0.000 0.253 191 T C 0.320 174.368 174.700 -1.087 0.000 1.038 191 T CA 0.164 62.009 62.100 -0.424 0.000 0.962 191 T CB 0.499 69.210 68.868 -0.262 0.000 1.018 191 T HN 0.540 nan 8.240 nan 0.000 0.521 192 A N 0.678 123.048 122.820 -0.749 0.000 2.566 192 A HA 0.744 5.065 4.320 0.003 0.000 0.292 192 A C -0.798 176.697 177.584 -0.149 0.000 1.112 192 A CA -1.000 50.624 52.037 -0.689 0.000 0.707 192 A CB 0.900 19.686 19.000 -0.357 0.000 1.302 192 A HN 0.336 nan 8.150 nan 0.000 0.409 193 L N 2.063 123.311 121.223 0.041 0.000 2.483 193 L HA 0.249 4.591 4.340 0.003 0.000 0.276 193 L C -1.483 175.406 176.870 0.032 0.000 1.213 193 L CA -1.146 53.767 54.840 0.120 0.000 0.843 193 L CB 0.188 42.300 42.059 0.088 0.000 1.107 193 L HN 0.558 nan 8.230 nan 0.000 0.487 194 P HA 0.088 nan 4.420 nan 0.000 0.271 194 P C -0.803 176.508 177.300 0.017 0.000 1.233 194 P CA -0.552 62.557 63.100 0.016 0.000 0.789 194 P CB 0.429 32.140 31.700 0.017 0.000 0.951 195 A N 1.287 124.117 122.820 0.015 0.000 2.531 195 A HA 0.060 4.382 4.320 0.003 0.000 0.236 195 A C 0.651 178.281 177.584 0.077 0.000 1.062 195 A CA 0.307 52.366 52.037 0.036 0.000 0.760 195 A CB -0.868 18.147 19.000 0.026 0.000 0.995 195 A HN 0.743 nan 8.150 nan 0.000 0.501 196 D N 0.179 120.662 120.400 0.138 0.000 2.800 196 D HA -0.125 4.517 4.640 0.003 0.000 0.232 196 D C -0.221 176.224 176.300 0.242 0.000 1.137 196 D CA 1.710 55.876 54.000 0.278 0.000 0.718 196 D CB -1.619 39.337 40.800 0.260 0.000 1.084 196 D HN 0.492 nan 8.370 nan 0.000 0.432 197 S N -0.428 115.338 115.700 0.110 0.000 2.627 197 S HA 0.675 5.147 4.470 0.003 0.000 0.283 197 S C -0.815 173.721 174.600 -0.106 0.000 1.127 197 S CA -0.847 57.280 58.200 -0.120 0.000 0.863 197 S CB 3.542 66.706 63.200 -0.060 0.000 1.121 197 S HN 0.188 nan 8.310 nan 0.000 0.479 198 D N 0.660 120.902 120.400 -0.263 0.000 2.623 198 D HA 0.444 5.085 4.640 0.003 0.000 0.241 198 D C -1.027 175.133 176.300 -0.234 0.000 1.241 198 D CA -0.241 53.673 54.000 -0.143 0.000 0.788 198 D CB 1.871 42.699 40.800 0.048 0.000 1.413 198 D HN 0.568 nan 8.370 nan 0.000 0.429 199 T N -1.004 113.427 114.554 -0.205 0.000 2.897 199 T HA 0.630 4.981 4.350 0.003 0.000 0.294 199 T C 0.649 175.162 174.700 -0.313 0.000 1.004 199 T CA -0.489 61.462 62.100 -0.247 0.000 1.106 199 T CB 1.004 69.725 68.868 -0.245 0.000 0.949 199 T HN 0.386 nan 8.240 nan 0.000 0.520 200 V N 0.295 120.004 119.914 -0.342 0.000 3.158 200 V HA 0.562 4.684 4.120 0.003 0.000 0.311 200 V C 1.015 176.887 176.094 -0.371 0.000 1.181 200 V CA -1.175 60.897 62.300 -0.381 0.000 1.054 200 V CB 1.252 32.705 31.823 -0.617 0.000 1.085 200 V HN 0.844 nan 8.190 nan 0.000 0.446 201 I N 0.899 121.050 120.570 -0.698 0.000 2.353 201 I HA 0.373 4.545 4.170 0.003 0.000 0.248 201 I C 1.248 177.047 176.117 -0.531 0.000 1.119 201 I CA 1.897 62.634 61.300 -0.938 0.000 1.417 201 I CB 0.009 36.851 38.000 -1.930 0.000 1.078 201 I HN 0.987 nan 8.210 nan 0.000 0.421 202 G N -2.073 106.531 108.800 -0.326 0.000 2.550 202 G HA2 0.238 4.200 3.960 0.003 0.000 0.293 202 G HA3 0.238 4.200 3.960 0.003 0.000 0.293 202 G C -0.291 174.608 174.900 -0.003 0.000 1.402 202 G CA -0.474 44.576 45.100 -0.084 0.000 0.784 202 G HN -0.017 nan 8.290 nan 0.000 0.482 203 H N -1.206 117.919 119.070 0.091 0.000 2.548 203 H HA 0.139 4.696 4.556 0.002 0.000 0.268 203 H C 0.928 176.421 175.328 0.275 0.000 0.975 203 H CA 1.483 57.673 56.048 0.238 0.000 1.195 203 H CB 0.541 30.410 29.762 0.179 0.000 1.397 203 H HN 0.385 nan 8.280 nan 0.000 0.572 204 V N -0.951 119.120 119.914 0.261 0.000 2.656 204 V HA 0.486 4.608 4.120 0.003 0.000 0.307 204 V C -0.356 175.785 176.094 0.079 0.000 1.051 204 V CA -1.127 61.244 62.300 0.118 0.000 0.893 204 V CB 2.804 34.608 31.823 -0.031 0.000 0.999 204 V HN -0.013 nan 8.190 nan 0.000 0.426 205 I N 4.464 124.916 120.570 -0.198 0.000 2.603 205 I HA 0.766 4.937 4.170 0.003 0.000 0.300 205 I C -0.266 175.416 176.117 -0.725 0.000 1.017 205 I CA -1.114 59.806 61.300 -0.634 0.000 1.098 205 I CB 2.184 39.838 38.000 -0.576 0.000 1.279 205 I HN 0.854 nan 8.210 nan 0.000 0.437 206 V N 3.985 123.200 119.914 -1.165 0.000 2.539 206 V HA 0.465 4.587 4.120 0.003 0.000 0.292 206 V C -0.019 175.670 176.094 -0.675 0.000 1.045 206 V CA -0.248 61.381 62.300 -1.117 0.000 0.945 206 V CB 1.419 32.172 31.823 -1.783 0.000 0.993 206 V HN 0.912 nan 8.190 nan 0.000 0.464 207 Q N 0.857 120.482 119.800 -0.292 0.000 2.319 207 Q HA 0.299 4.640 4.340 0.003 0.000 0.209 207 Q C 0.658 176.603 176.000 -0.092 0.000 0.884 207 Q CA 0.615 56.293 55.803 -0.208 0.000 0.938 207 Q CB 0.232 28.788 28.738 -0.303 0.000 1.098 207 Q HN 0.997 nan 8.270 nan 0.000 0.517 208 H N -0.347 118.634 119.070 -0.147 0.000 2.946 208 H HA 0.668 5.232 4.556 0.014 0.000 0.217 208 H C -1.605 173.516 175.328 -0.345 0.000 1.393 208 H CA -0.370 55.499 56.048 -0.298 0.000 1.306 208 H CB 0.197 29.927 29.762 -0.053 0.000 2.062 208 H HN 0.152 nan 8.280 nan 0.000 0.520 209 A N 1.362 123.945 122.820 -0.396 0.000 2.589 209 A HA 0.292 4.613 4.320 0.003 0.000 0.296 209 A C -1.127 176.456 177.584 -0.001 0.000 1.062 209 A CA -0.921 50.932 52.037 -0.307 0.000 0.686 209 A CB 1.396 20.111 19.000 -0.475 0.000 1.282 209 A HN 0.382 nan 8.150 nan 0.000 0.404 210 D N 0.705 121.158 120.400 0.089 0.000 2.472 210 D HA 0.218 4.859 4.640 0.003 0.000 0.237 210 D C -0.959 175.437 176.300 0.159 0.000 1.141 210 D CA 1.194 55.311 54.000 0.195 0.000 0.875 210 D CB 0.576 41.462 40.800 0.142 0.000 1.192 210 D HN 0.450 nan 8.370 nan 0.000 0.450 211 W N 2.102 123.361 121.300 -0.069 0.000 2.475 211 W HA 0.294 4.945 4.660 -0.015 0.000 0.320 211 W C -0.879 175.473 176.519 -0.279 0.000 1.022 211 W CA -0.648 56.586 57.345 -0.185 0.000 1.240 211 W CB 1.042 30.399 29.460 -0.173 0.000 1.328 211 W HN 0.009 nan 8.180 nan 0.000 0.439 212 T N 6.284 120.721 114.554 -0.194 0.000 2.841 212 T HA 0.579 4.930 4.350 0.003 0.000 0.283 212 T C -1.547 172.830 174.700 -0.539 0.000 1.000 212 T CA -0.587 61.291 62.100 -0.371 0.000 0.977 212 T CB 1.685 70.424 68.868 -0.214 0.000 0.979 212 T HN 0.244 nan 8.240 nan 0.000 0.446 213 L N 4.421 125.221 121.223 -0.705 0.000 2.349 213 L HA 0.567 4.909 4.340 0.003 0.000 0.278 213 L C -0.396 176.152 176.870 -0.536 0.000 0.996 213 L CA -0.263 54.160 54.840 -0.696 0.000 0.825 213 L CB 1.441 42.899 42.059 -1.001 0.000 1.243 213 L HN 0.770 nan 8.230 nan 0.000 0.412 214 Q N 3.449 123.042 119.800 -0.344 0.000 2.445 214 Q HA 0.768 5.110 4.340 0.003 0.000 0.281 214 Q C 0.326 176.229 176.000 -0.162 0.000 1.101 214 Q CA -0.559 55.100 55.803 -0.240 0.000 0.833 214 Q CB 1.731 30.377 28.738 -0.154 0.000 1.416 214 Q HN 0.965 nan 8.270 nan 0.000 0.451 215 G N 0.356 109.085 108.800 -0.118 0.000 2.136 215 G HA2 -0.235 3.727 3.960 0.003 0.000 0.242 215 G HA3 -0.235 3.727 3.960 0.003 0.000 0.242 215 G C -0.184 174.663 174.900 -0.088 0.000 0.989 215 G CA 0.194 45.271 45.100 -0.039 0.000 0.682 215 G HN 0.454 nan 8.290 nan 0.000 0.522 216 L N 0.675 121.684 121.223 -0.358 0.000 2.473 216 L HA 0.337 4.678 4.340 0.003 0.000 0.268 216 L C -1.425 175.242 176.870 -0.338 0.000 1.215 216 L CA -1.761 52.612 54.840 -0.779 0.000 0.823 216 L CB 0.301 41.652 42.059 -1.180 0.000 1.099 216 L HN -0.085 nan 8.230 nan 0.000 0.483 217 P HA 0.033 nan 4.420 nan 0.000 0.261 217 P C -2.429 174.981 177.300 0.184 0.000 1.183 217 P CA -0.667 62.430 63.100 -0.005 0.000 0.761 217 P CB -0.113 31.591 31.700 0.007 0.000 0.785 218 P HA 0.036 nan 4.420 nan 0.000 0.264 218 P C -0.362 176.945 177.300 0.012 0.000 1.183 218 P CA 0.511 63.666 63.100 0.092 0.000 0.763 218 P CB 0.378 32.103 31.700 0.042 0.000 0.807 219 K N 2.425 122.786 120.400 -0.064 0.000 2.507 219 K HA 0.584 4.906 4.320 0.003 0.000 0.252 219 K C 0.165 176.646 176.600 -0.198 0.000 0.943 219 K CA -0.631 55.468 56.287 -0.313 0.000 0.808 219 K CB 1.150 33.067 32.500 -0.971 0.000 1.142 219 K HN 0.329 nan 8.250 nan 0.000 0.426 220 A N 3.130 125.856 122.820 -0.156 0.000 2.238 220 A HA 0.025 4.346 4.320 0.003 0.000 0.210 220 A C 0.214 177.738 177.584 -0.099 0.000 1.179 220 A CA 0.653 52.634 52.037 -0.094 0.000 0.827 220 A CB -0.036 18.924 19.000 -0.067 0.000 0.856 220 A HN 0.796 nan 8.150 nan 0.000 0.488 221 D N -1.752 118.558 120.400 -0.150 0.000 2.804 221 D HA 0.030 4.672 4.640 0.003 0.000 0.308 221 D C -0.110 176.116 176.300 -0.123 0.000 1.371 221 D CA -0.389 53.539 54.000 -0.120 0.000 0.823 221 D CB -1.487 39.248 40.800 -0.107 0.000 1.126 221 D HN 0.528 nan 8.370 nan 0.000 0.467 222 H N 1.371 120.276 119.070 -0.274 0.000 3.089 222 H HA 0.269 4.825 4.556 0.001 0.000 0.262 222 H C -0.424 174.840 175.328 -0.106 0.000 1.160 222 H CA 0.141 56.045 56.048 -0.240 0.000 1.482 222 H CB 0.403 30.029 29.762 -0.227 0.000 1.511 222 H HN 0.201 nan 8.280 nan 0.000 0.483 223 T N 1.885 116.389 114.554 -0.083 0.000 2.916 223 T HA 0.760 5.112 4.350 0.003 0.000 0.292 223 T C -0.582 174.045 174.700 -0.122 0.000 1.055 223 T CA -0.909 61.115 62.100 -0.127 0.000 1.009 223 T CB 2.130 70.953 68.868 -0.076 0.000 1.118 223 T HN 0.566 nan 8.240 nan 0.000 0.497 224 A N 1.569 124.327 122.820 -0.104 0.000 2.423 224 A HA 0.903 5.225 4.320 0.003 0.000 0.304 224 A C -2.781 174.783 177.584 -0.033 0.000 1.104 224 A CA -1.848 50.145 52.037 -0.073 0.000 0.757 224 A CB 0.174 19.133 19.000 -0.068 0.000 1.313 224 A HN 0.741 nan 8.150 nan 0.000 0.423 225 P HA 0.322 nan 4.420 nan 0.000 0.271 225 P C 1.032 178.350 177.300 0.030 0.000 1.233 225 P CA 0.409 63.515 63.100 0.010 0.000 0.789 225 P CB 0.602 32.320 31.700 0.029 0.000 0.951 226 A N 1.765 124.603 122.820 0.030 0.000 1.948 226 A HA -0.130 4.192 4.320 0.003 0.000 0.220 226 A C 2.157 179.775 177.584 0.056 0.000 1.177 226 A CA 2.126 54.185 52.037 0.036 0.000 0.636 226 A CB -1.795 17.223 19.000 0.029 0.000 0.815 226 A HN 0.680 nan 8.150 nan 0.000 0.449 227 G N -1.116 107.727 108.800 0.072 0.000 2.708 227 G HA2 0.253 4.214 3.960 0.003 0.000 0.210 227 G HA3 0.253 4.214 3.960 0.003 0.000 0.210 227 G C 0.385 175.362 174.900 0.129 0.000 1.141 227 G CA 0.635 45.791 45.100 0.092 0.000 0.788 227 G HN 0.301 nan 8.290 nan 0.000 0.531 228 V N 1.028 121.023 119.914 0.136 0.000 2.432 228 V HA 0.161 4.282 4.120 0.003 0.000 0.275 228 V C -0.317 175.891 176.094 0.190 0.000 1.043 228 V CA -1.012 61.407 62.300 0.200 0.000 0.925 228 V CB 1.714 33.633 31.823 0.160 0.000 0.985 228 V HN 0.138 nan 8.190 nan 0.000 0.466 229 D N 3.706 124.268 120.400 0.269 0.000 2.416 229 D HA 0.049 4.690 4.640 0.003 0.000 0.240 229 D C 1.465 177.854 176.300 0.148 0.000 1.250 229 D CA 0.090 54.194 54.000 0.174 0.000 0.967 229 D CB 0.890 41.770 40.800 0.134 0.000 1.059 229 D HN 0.730 nan 8.370 nan 0.000 0.512 230 T N 0.168 114.780 114.554 0.095 0.000 3.163 230 T HA -0.060 4.292 4.350 0.003 0.000 0.260 230 T C 1.434 176.148 174.700 0.023 0.000 1.156 230 T CA 0.329 62.471 62.100 0.069 0.000 1.072 230 T CB 0.146 69.035 68.868 0.035 0.000 0.937 230 T HN 0.287 nan 8.240 nan 0.000 0.528 231 E N 0.979 121.174 120.200 -0.009 0.000 2.051 231 E HA 0.139 4.491 4.350 0.003 0.000 0.189 231 E C 1.899 178.437 176.600 -0.103 0.000 0.979 231 E CA 0.680 57.057 56.400 -0.039 0.000 0.803 231 E CB -0.308 29.370 29.700 -0.038 0.000 0.761 231 E HN 0.462 nan 8.360 nan 0.000 0.451 232 L N -0.546 120.533 121.223 -0.241 0.000 2.179 232 L HA -0.020 4.322 4.340 0.003 0.000 0.208 232 L C 0.109 176.592 176.870 -0.645 0.000 1.096 232 L CA 0.537 55.049 54.840 -0.546 0.000 0.779 232 L CB 0.248 41.749 42.059 -0.930 0.000 0.922 232 L HN 0.206 nan 8.230 nan 0.000 0.443 233 Y N -0.229 120.113 120.300 0.071 0.000 2.748 233 Y HA 0.338 4.888 4.550 -0.001 0.000 0.359 233 Y C -2.218 173.738 175.900 0.093 0.000 1.030 233 Y CA -3.788 54.367 58.100 0.091 0.000 1.169 233 Y CB -0.353 38.098 38.460 -0.014 0.000 1.127 233 Y HN -0.052 nan 8.280 nan 0.000 0.644 234 P HA 0.079 nan 4.420 nan 0.000 0.269 234 P C -0.108 177.235 177.300 0.070 0.000 1.215 234 P CA 0.088 63.253 63.100 0.108 0.000 0.780 234 P CB 1.027 32.788 31.700 0.102 0.000 0.898 235 M N 2.084 121.660 119.600 -0.039 0.000 2.268 235 M HA 0.253 4.735 4.480 0.003 0.000 0.340 235 M C 0.279 176.551 176.300 -0.047 0.000 1.099 235 M CA -0.206 54.938 55.300 -0.261 0.000 1.053 235 M CB 0.105 32.470 32.600 -0.392 0.000 1.284 235 M HN 0.201 nan 8.290 nan 0.000 0.410 236 K N 2.902 123.420 120.400 0.197 0.000 2.154 236 K HA 0.300 4.622 4.320 0.003 0.000 0.264 236 K C -1.450 175.381 176.600 0.384 0.000 1.008 236 K CA -1.414 55.021 56.287 0.246 0.000 0.937 236 K CB 1.012 33.633 32.500 0.202 0.000 1.002 236 K HN 0.212 nan 8.250 nan 0.000 0.469 237 P HA -0.101 nan 4.420 nan 0.000 0.237 237 P C -0.248 177.252 177.300 0.333 0.000 1.178 237 P CA 1.154 64.377 63.100 0.205 0.000 0.766 237 P CB 0.239 31.997 31.700 0.096 0.000 0.876 238 D N -2.481 118.100 120.400 0.301 0.000 2.594 238 D HA 0.160 4.802 4.640 0.003 0.000 0.256 238 D C -0.313 175.956 176.300 -0.052 0.000 1.393 238 D CA -0.457 53.644 54.000 0.169 0.000 0.797 238 D CB -0.086 40.750 40.800 0.060 0.000 1.110 238 D HN -0.111 nan 8.370 nan 0.000 0.495 239 S N -0.138 115.577 115.700 0.026 0.000 2.550 239 S HA 0.652 5.124 4.470 0.003 0.000 0.270 239 S C -1.983 172.598 174.600 -0.033 0.000 1.145 239 S CA -0.780 57.322 58.200 -0.163 0.000 0.852 239 S CB 1.044 64.209 63.200 -0.058 0.000 1.119 239 S HN 0.274 nan 8.310 nan 0.000 0.465 240 Y N -0.406 119.720 120.300 -0.290 0.000 2.588 240 Y HA 0.824 5.380 4.550 0.010 0.000 0.343 240 Y C -0.875 174.905 175.900 -0.200 0.000 1.065 240 Y CA -0.841 57.188 58.100 -0.118 0.000 1.038 240 Y CB 1.305 39.653 38.460 -0.187 0.000 1.297 240 Y HN 0.432 nan 8.280 nan 0.000 0.467 241 T N 4.193 118.779 114.554 0.054 0.000 2.848 241 T HA 0.471 4.823 4.350 0.003 0.000 0.285 241 T C -0.647 173.952 174.700 -0.169 0.000 0.995 241 T CA -0.631 61.325 62.100 -0.240 0.000 0.970 241 T CB 0.937 69.504 68.868 -0.503 0.000 0.976 241 T HN 0.672 nan 8.240 nan 0.000 0.441 242 M N 3.624 123.140 119.600 -0.141 0.000 2.063 242 M HA 0.373 4.855 4.480 0.003 0.000 0.348 242 M C -1.125 175.302 176.300 0.212 0.000 1.180 242 M CA -0.567 54.749 55.300 0.028 0.000 1.059 242 M CB 0.438 32.917 32.600 -0.202 0.000 1.544 242 M HN 0.559 nan 8.290 nan 0.000 0.447 243 Y N 1.906 122.467 120.300 0.435 0.000 2.359 243 Y HA 0.139 4.692 4.550 0.006 0.000 0.334 243 Y C -0.092 176.159 175.900 0.585 0.000 1.058 243 Y CA -0.311 58.088 58.100 0.498 0.000 1.244 243 Y CB 0.265 39.007 38.460 0.470 0.000 1.187 243 Y HN 0.449 nan 8.280 nan 0.000 0.510 244 Y N 3.267 123.858 120.300 0.484 0.000 2.544 244 Y HA 0.157 4.714 4.550 0.012 0.000 0.330 244 Y C 0.310 176.352 175.900 0.237 0.000 1.136 244 Y CA 0.021 58.252 58.100 0.219 0.000 1.417 244 Y CB 0.565 39.104 38.460 0.131 0.000 1.229 244 Y HN 0.542 nan 8.280 nan 0.000 0.532 245 V N 3.750 123.426 119.914 -0.396 0.000 2.743 245 V HA 0.171 4.293 4.120 0.003 0.000 0.237 245 V C -0.133 175.652 176.094 -0.515 0.000 1.113 245 V CA 1.003 63.183 62.300 -0.200 0.000 1.141 245 V CB 0.097 31.983 31.823 0.105 0.000 0.873 245 V HN 0.773 nan 8.190 nan 0.000 0.486 246 D N -1.359 118.507 120.400 -0.890 0.000 2.671 246 D HA 0.568 5.209 4.640 0.003 0.000 0.273 246 D C -1.278 174.552 176.300 -0.783 0.000 1.264 246 D CA 0.530 54.181 54.000 -0.581 0.000 0.788 246 D CB 2.338 43.135 40.800 -0.004 0.000 1.324 246 D HN 0.367 nan 8.370 nan 0.000 0.424 247 S N -0.577 114.700 115.700 -0.704 0.000 2.615 247 S HA 0.911 5.383 4.470 0.003 0.000 0.268 247 S C -0.436 173.574 174.600 -0.982 0.000 1.146 247 S CA -0.197 57.242 58.200 -1.269 0.000 0.818 247 S CB 1.555 64.454 63.200 -0.502 0.000 1.111 247 S HN 1.022 nan 8.310 nan 0.000 0.465 248 G N -0.114 108.112 108.800 -0.957 0.000 2.355 248 G HA2 0.586 4.548 3.960 0.003 0.000 0.296 248 G HA3 0.586 4.548 3.960 0.003 0.000 0.296 248 G C -1.898 172.689 174.900 -0.521 0.000 1.507 248 G CA -0.173 44.612 45.100 -0.524 0.000 0.823 248 G HN 2.024 nan 8.290 nan 0.000 0.569 249 Y N -1.012 118.951 120.300 -0.561 0.000 2.581 249 Y HA 0.707 5.258 4.550 0.002 0.000 0.337 249 Y C -0.892 174.836 175.900 -0.286 0.000 1.108 249 Y CA -1.546 56.231 58.100 -0.539 0.000 1.033 249 Y CB 1.587 39.725 38.460 -0.537 0.000 1.318 249 Y HN 0.587 nan 8.280 nan 0.000 0.459 250 D N 2.119 122.510 120.400 -0.015 0.000 2.389 250 D HA 0.345 4.987 4.640 0.003 0.000 0.263 250 D C 0.455 176.779 176.300 0.040 0.000 1.255 250 D CA 0.803 54.854 54.000 0.085 0.000 0.914 250 D CB 1.229 42.210 40.800 0.302 0.000 1.116 250 D HN 0.844 nan 8.370 nan 0.000 0.502 251 A N 4.161 126.885 122.820 -0.159 0.000 2.348 251 A HA 0.087 4.408 4.320 0.003 0.000 0.224 251 A C 0.304 177.830 177.584 -0.097 0.000 1.227 251 A CA -0.344 51.617 52.037 -0.125 0.000 0.885 251 A CB 0.219 19.063 19.000 -0.260 0.000 0.933 251 A HN 0.535 nan 8.150 nan 0.000 0.506 252 D N 2.053 122.415 120.400 -0.063 0.000 2.338 252 D HA 0.140 4.782 4.640 0.003 0.000 0.255 252 D C -0.270 176.005 176.300 -0.041 0.000 1.237 252 D CA 0.390 54.362 54.000 -0.047 0.000 0.883 252 D CB 0.751 41.529 40.800 -0.037 0.000 1.087 252 D HN 0.306 nan 8.370 nan 0.000 0.485 253 K N 1.890 122.269 120.400 -0.034 0.000 2.295 253 K HA 0.049 4.371 4.320 0.003 0.000 0.270 253 K C 0.783 177.419 176.600 0.060 0.000 1.011 253 K CA -0.334 55.977 56.287 0.040 0.000 0.953 253 K CB 0.831 33.364 32.500 0.056 0.000 0.956 253 K HN 0.372 nan 8.250 nan 0.000 0.477 254 Y N 0.415 120.865 120.300 0.250 0.000 2.314 254 Y HA -0.071 4.480 4.550 0.002 0.000 0.293 254 Y C 0.769 176.732 175.900 0.106 0.000 1.129 254 Y CA 0.357 58.546 58.100 0.148 0.000 1.201 254 Y CB 0.545 39.080 38.460 0.125 0.000 0.999 254 Y HN 0.118 nan 8.280 nan 0.000 0.541 255 V N -0.540 119.531 119.914 0.261 0.000 2.524 255 V HA 0.420 4.541 4.120 0.003 0.000 0.297 255 V C 0.607 176.775 176.094 0.123 0.000 1.035 255 V CA -0.659 61.741 62.300 0.168 0.000 0.867 255 V CB 1.199 33.118 31.823 0.160 0.000 1.004 255 V HN 0.158 nan 8.190 nan 0.000 0.426 256 A N 3.533 126.406 122.820 0.088 0.000 1.978 256 A HA -0.140 4.182 4.320 0.003 0.000 0.220 256 A C 2.229 179.851 177.584 0.063 0.000 1.170 256 A CA 2.347 54.423 52.037 0.065 0.000 0.636 256 A CB -0.283 18.746 19.000 0.049 0.000 0.810 256 A HN 1.148 nan 8.150 nan 0.000 0.448 257 S N -0.839 114.902 115.700 0.068 0.000 2.489 257 S HA 0.072 4.544 4.470 0.003 0.000 0.228 257 S C 0.946 175.590 174.600 0.073 0.000 0.995 257 S CA 0.273 58.510 58.200 0.061 0.000 0.934 257 S CB -0.100 63.133 63.200 0.056 0.000 0.771 257 S HN 0.552 nan 8.310 nan 0.000 0.522 258 K N 1.457 121.913 120.400 0.093 0.000 2.318 258 K HA 0.395 4.717 4.320 0.003 0.000 0.243 258 K C -0.157 176.507 176.600 0.107 0.000 1.047 258 K CA -0.482 55.872 56.287 0.112 0.000 0.937 258 K CB 0.429 33.015 32.500 0.144 0.000 1.225 258 K HN 0.448 nan 8.250 nan 0.000 0.506 259 K N -0.221 120.256 120.400 0.129 0.000 2.482 259 K HA 0.447 4.768 4.320 0.003 0.000 0.257 259 K C -1.096 175.577 176.600 0.122 0.000 0.969 259 K CA -0.868 55.497 56.287 0.129 0.000 0.842 259 K CB 1.063 33.666 32.500 0.172 0.000 1.359 259 K HN 0.278 nan 8.250 nan 0.000 0.441 260 L N 2.066 123.330 121.223 0.069 0.000 2.343 260 L HA 0.419 4.761 4.340 0.003 0.000 0.275 260 L C 0.094 176.922 176.870 -0.070 0.000 1.056 260 L CA -1.140 53.690 54.840 -0.017 0.000 0.804 260 L CB 1.151 43.159 42.059 -0.084 0.000 1.203 260 L HN 0.544 nan 8.230 nan 0.000 0.440 261 I N 4.044 124.454 120.570 -0.267 0.000 2.372 261 I HA 0.143 4.315 4.170 0.003 0.000 0.298 261 I C -0.042 175.805 176.117 -0.451 0.000 1.137 261 I CA 0.518 61.409 61.300 -0.682 0.000 1.314 261 I CB 0.117 37.608 38.000 -0.849 0.000 1.444 261 I HN 0.531 nan 8.210 nan 0.000 0.541 262 M N 5.932 125.268 119.600 -0.441 0.000 2.562 262 M HA 0.313 4.794 4.480 0.003 0.000 0.281 262 M C -0.911 175.094 176.300 -0.492 0.000 1.195 262 M CA -0.500 54.321 55.300 -0.798 0.000 0.888 262 M CB 1.483 33.795 32.600 -0.481 0.000 1.731 262 M HN 0.303 nan 8.290 nan 0.000 0.493 263 H N 4.807 123.379 119.070 -0.831 0.000 2.928 263 H HA 0.229 4.790 4.556 0.007 0.000 0.338 263 H C -1.685 173.542 175.328 -0.170 0.000 1.047 263 H CA -0.047 55.808 56.048 -0.321 0.000 1.435 263 H CB 1.158 30.606 29.762 -0.523 0.000 1.428 263 H HN 0.528 nan 8.280 nan 0.000 0.590 264 P HA -0.115 nan 4.420 nan 0.000 0.218 264 P C 0.942 178.259 177.300 0.029 0.000 1.149 264 P CA 1.974 65.016 63.100 -0.097 0.000 0.817 264 P CB 0.410 32.014 31.700 -0.161 0.000 0.785 265 T N -5.619 109.043 114.554 0.180 0.000 3.051 265 T HA 0.419 4.771 4.350 0.003 0.000 0.254 265 T C 1.905 176.660 174.700 0.092 0.000 0.916 265 T CA 0.490 62.671 62.100 0.135 0.000 0.894 265 T CB -0.784 68.134 68.868 0.083 0.000 1.251 265 T HN -0.014 nan 8.240 nan 0.000 0.517 266 A N 1.284 124.096 122.820 -0.014 0.000 1.978 266 A HA 0.168 4.490 4.320 0.003 0.000 0.220 266 A C 1.186 178.789 177.584 0.032 0.000 1.170 266 A CA 1.087 52.901 52.037 -0.371 0.000 0.636 266 A CB -0.846 17.416 19.000 -1.231 0.000 0.810 266 A HN 0.510 nan 8.150 nan 0.000 0.448 267 F N -0.169 119.787 119.950 0.011 0.000 2.750 267 F HA 0.284 4.808 4.527 -0.005 0.000 0.297 267 F C 1.461 177.303 175.800 0.069 0.000 1.138 267 F CA -0.966 57.067 58.000 0.055 0.000 1.346 267 F CB -0.202 38.870 39.000 0.121 0.000 0.965 267 F HN 0.157 nan 8.300 nan 0.000 0.514 268 K N 0.250 120.774 120.400 0.207 0.000 2.063 268 K HA -0.139 4.182 4.320 0.003 0.000 0.208 268 K C 2.259 178.894 176.600 0.058 0.000 1.048 268 K CA 1.435 57.792 56.287 0.116 0.000 0.928 268 K CB -0.548 31.998 32.500 0.077 0.000 0.713 268 K HN 0.435 nan 8.250 nan 0.000 0.442 269 G N 0.698 109.528 108.800 0.049 0.000 2.535 269 G HA2 -0.157 3.805 3.960 0.003 0.000 0.218 269 G HA3 -0.157 3.805 3.960 0.003 0.000 0.218 269 G C 1.274 176.124 174.900 -0.083 0.000 1.122 269 G CA 0.389 45.483 45.100 -0.010 0.000 0.769 269 G HN 0.067 nan 8.290 nan 0.000 0.549 270 L N 0.562 121.732 121.223 -0.088 0.000 2.416 270 L HA 0.426 4.768 4.340 0.003 0.000 0.216 270 L C 1.925 178.598 176.870 -0.328 0.000 1.098 270 L CA 0.030 54.761 54.840 -0.183 0.000 0.840 270 L CB -0.261 41.695 42.059 -0.171 0.000 0.981 270 L HN 0.146 nan 8.230 nan 0.000 0.462 271 A N 0.642 123.253 122.820 -0.348 0.000 2.520 271 A HA 0.341 4.663 4.320 0.003 0.000 0.245 271 A C -0.268 177.036 177.584 -0.467 0.000 1.072 271 A CA 0.215 51.832 52.037 -0.700 0.000 0.761 271 A CB -0.403 18.387 19.000 -0.349 0.000 1.004 271 A HN 0.209 nan 8.150 nan 0.000 0.499 272 L N 4.029 124.934 121.223 -0.529 0.000 2.319 272 L HA 0.367 4.709 4.340 0.003 0.000 0.281 272 L C -0.302 176.456 176.870 -0.186 0.000 1.005 272 L CA -0.420 54.256 54.840 -0.272 0.000 0.828 272 L CB 1.364 43.289 42.059 -0.223 0.000 1.227 272 L HN 0.680 nan 8.230 nan 0.000 0.415 273 N N 2.706 121.337 118.700 -0.116 0.000 2.407 273 N HA 0.250 4.991 4.740 0.003 0.000 0.277 273 N C -0.803 174.682 175.510 -0.041 0.000 0.995 273 N CA -0.373 52.633 53.050 -0.074 0.000 0.903 273 N CB 2.411 40.858 38.487 -0.068 0.000 1.218 273 N HN 0.635 nan 8.380 nan 0.000 0.487 274 D N 0.007 120.392 120.400 -0.025 0.000 2.556 274 D HA 0.172 4.814 4.640 0.003 0.000 0.237 274 D C 1.073 177.363 176.300 -0.018 0.000 1.296 274 D CA -0.301 53.689 54.000 -0.017 0.000 0.807 274 D CB 0.064 40.860 40.800 -0.006 0.000 1.084 274 D HN 0.678 nan 8.370 nan 0.000 0.510 275 G N -0.181 108.606 108.800 -0.021 0.000 2.184 275 G HA2 -0.252 3.709 3.960 0.003 0.000 0.264 275 G HA3 -0.252 3.709 3.960 0.003 0.000 0.264 275 G C 0.224 175.111 174.900 -0.022 0.000 0.975 275 G CA 0.570 45.659 45.100 -0.019 0.000 0.642 275 G HN 0.460 nan 8.290 nan 0.000 0.536 276 T N 1.231 115.770 114.554 -0.026 0.000 2.809 276 T HA 0.693 5.045 4.350 0.003 0.000 0.296 276 T C 0.405 175.068 174.700 -0.062 0.000 1.015 276 T CA 0.419 62.498 62.100 -0.035 0.000 0.954 276 T CB 1.469 70.322 68.868 -0.025 0.000 0.950 276 T HN 1.252 nan 8.240 nan 0.000 0.450 277 A N 2.004 124.740 122.820 -0.141 0.000 2.440 277 A HA 0.611 4.932 4.320 0.003 0.000 0.251 277 A C 1.487 178.886 177.584 -0.308 0.000 1.089 277 A CA 0.422 52.255 52.037 -0.340 0.000 0.779 277 A CB -0.459 18.058 19.000 -0.805 0.000 1.022 277 A HN 1.554 nan 8.150 nan 0.000 0.492 278 G N 0.034 108.692 108.800 -0.237 0.000 2.175 278 G HA2 0.281 4.242 3.960 0.003 0.000 0.244 278 G HA3 0.281 4.242 3.960 0.003 0.000 0.244 278 G C 0.243 175.154 174.900 0.019 0.000 0.982 278 G CA 0.421 45.489 45.100 -0.053 0.000 0.641 278 G HN 2.426 nan 8.290 nan 0.000 0.527 279 A N -0.735 122.101 122.820 0.027 0.000 2.547 279 A HA 0.973 5.295 4.320 0.003 0.000 0.297 279 A C -0.743 176.880 177.584 0.065 0.000 1.056 279 A CA -0.130 51.897 52.037 -0.015 0.000 0.688 279 A CB 1.391 20.357 19.000 -0.056 0.000 1.282 279 A HN 1.774 nan 8.150 nan 0.000 0.400 280 F N -0.563 119.367 119.950 -0.034 0.000 2.629 280 F HA 0.941 5.471 4.527 0.005 0.000 0.316 280 F C -0.496 175.254 175.800 -0.083 0.000 1.081 280 F CA -0.761 57.206 58.000 -0.055 0.000 0.954 280 F CB 1.664 40.638 39.000 -0.044 0.000 1.337 280 F HN 0.429 nan 8.300 nan 0.000 0.474 281 T N 1.544 116.177 114.554 0.131 0.000 2.912 281 T HA 0.583 4.935 4.350 0.003 0.000 0.299 281 T C -1.647 173.146 174.700 0.155 0.000 1.052 281 T CA -0.798 61.308 62.100 0.010 0.000 0.996 281 T CB 1.809 70.634 68.868 -0.070 0.000 1.070 281 T HN 0.840 nan 8.240 nan 0.000 0.465 282 K N 1.411 121.854 120.400 0.070 0.000 2.553 282 K HA 0.561 4.883 4.320 0.003 0.000 0.250 282 K C -0.882 175.678 176.600 -0.067 0.000 0.953 282 K CA -0.367 55.940 56.287 0.035 0.000 0.800 282 K CB 1.553 34.106 32.500 0.089 0.000 1.243 282 K HN 0.524 nan 8.250 nan 0.000 0.435 283 S N 4.018 119.683 115.700 -0.059 0.000 2.548 283 S HA 0.506 4.977 4.470 0.003 0.000 0.277 283 S C -0.139 174.413 174.600 -0.080 0.000 1.315 283 S CA -0.329 57.816 58.200 -0.091 0.000 1.050 283 S CB 0.068 63.224 63.200 -0.073 0.000 0.918 283 S HN 0.485 nan 8.310 nan 0.000 0.497 284 I N 2.155 122.652 120.570 -0.122 0.000 2.569 284 I HA 0.271 4.442 4.170 0.003 0.000 0.290 284 I C -0.496 175.546 176.117 -0.125 0.000 1.088 284 I CA -0.492 60.747 61.300 -0.102 0.000 1.047 284 I CB 2.466 40.395 38.000 -0.118 0.000 1.237 284 I HN 0.417 nan 8.210 nan 0.000 0.421 285 T N 6.534 121.039 114.554 -0.081 0.000 2.758 285 T HA 0.483 4.834 4.350 0.003 0.000 0.285 285 T C 0.021 174.682 174.700 -0.065 0.000 0.981 285 T CA -0.539 61.514 62.100 -0.079 0.000 0.965 285 T CB 0.695 69.534 68.868 -0.048 0.000 0.927 285 T HN 0.271 nan 8.240 nan 0.000 0.448 286 L N 6.295 127.469 121.223 -0.082 0.000 2.462 286 L HA 0.166 4.508 4.340 0.003 0.000 0.272 286 L C -0.835 176.028 176.870 -0.012 0.000 1.166 286 L CA -1.476 53.328 54.840 -0.061 0.000 0.880 286 L CB 0.529 42.544 42.059 -0.072 0.000 1.142 286 L HN 0.443 nan 8.230 nan 0.000 0.473 287 P HA -0.034 nan 4.420 nan 0.000 0.225 287 P C -0.029 177.157 177.300 -0.189 0.000 1.156 287 P CA 1.136 64.185 63.100 -0.084 0.000 0.787 287 P CB 0.520 32.163 31.700 -0.095 0.000 0.802 288 K N -0.906 119.354 120.400 -0.234 0.000 2.477 288 K HA 0.381 4.703 4.320 0.003 0.000 0.255 288 K C -0.377 176.192 176.600 -0.051 0.000 0.952 288 K CA -0.492 55.549 56.287 -0.410 0.000 0.826 288 K CB 1.478 33.117 32.500 -1.434 0.000 1.331 288 K HN -0.270 nan 8.250 nan 0.000 0.437 289 T N 0.834 115.408 114.554 0.033 0.000 2.907 289 T HA 0.547 4.899 4.350 0.003 0.000 0.298 289 T C 0.555 175.457 174.700 0.337 0.000 1.017 289 T CA 0.860 63.080 62.100 0.201 0.000 1.118 289 T CB 0.857 69.822 68.868 0.162 0.000 0.948 289 T HN 0.803 nan 8.240 nan 0.000 0.531 290 G N 1.720 110.770 108.800 0.417 0.000 2.236 290 G HA2 0.006 3.968 3.960 0.003 0.000 0.231 290 G HA3 0.006 3.968 3.960 0.003 0.000 0.231 290 G C -1.796 173.374 174.900 0.450 0.000 1.334 290 G CA -0.935 44.420 45.100 0.424 0.000 1.137 290 G HN 0.653 nan 8.290 nan 0.000 0.482 291 Y N 1.208 121.590 120.300 0.137 0.000 2.335 291 Y HA 0.775 5.326 4.550 0.002 0.000 0.339 291 Y C -0.734 175.110 175.900 -0.093 0.000 0.987 291 Y CA -1.057 57.081 58.100 0.064 0.000 1.140 291 Y CB 0.758 39.206 38.460 -0.020 0.000 1.173 291 Y HN 0.510 nan 8.280 nan 0.000 0.486 292 Y N 5.621 125.613 120.300 -0.512 0.000 2.468 292 Y HA 0.588 5.139 4.550 0.002 0.000 0.342 292 Y C -0.383 175.203 175.900 -0.523 0.000 1.021 292 Y CA -1.043 56.755 58.100 -0.504 0.000 1.079 292 Y CB 1.895 39.802 38.460 -0.921 0.000 1.226 292 Y HN 0.430 nan 8.280 nan 0.000 0.460 293 M N 4.311 123.967 119.600 0.092 0.000 2.253 293 M HA 0.390 4.872 4.480 0.003 0.000 0.314 293 M C -1.667 174.996 176.300 0.605 0.000 1.019 293 M CA -0.856 54.682 55.300 0.396 0.000 0.932 293 M CB 1.996 34.926 32.600 0.550 0.000 1.606 293 M HN 0.418 nan 8.290 nan 0.000 0.430 294 L N 4.478 126.060 121.223 0.597 0.000 2.305 294 L HA 0.534 4.876 4.340 0.003 0.000 0.284 294 L C -1.704 175.358 176.870 0.320 0.000 1.013 294 L CA -0.349 54.770 54.840 0.465 0.000 0.819 294 L CB 1.098 43.392 42.059 0.393 0.000 1.227 294 L HN 0.602 nan 8.230 nan 0.000 0.417 295 Y N 5.095 125.354 120.300 -0.068 0.000 2.352 295 Y HA 0.760 5.314 4.550 0.007 0.000 0.339 295 Y C -1.307 174.559 175.900 -0.057 0.000 0.992 295 Y CA -0.679 57.115 58.100 -0.511 0.000 1.100 295 Y CB 1.604 39.505 38.460 -0.932 0.000 1.192 295 Y HN 0.401 nan 8.280 nan 0.000 0.458 296 V N 5.783 125.378 119.914 -0.531 0.000 2.656 296 V HA 0.952 5.074 4.120 0.003 0.000 0.307 296 V C -0.567 175.232 176.094 -0.490 0.000 1.051 296 V CA -0.172 61.964 62.300 -0.274 0.000 0.893 296 V CB 1.088 32.907 31.823 -0.008 0.000 0.999 296 V HN 1.037 nan 8.190 nan 0.000 0.426 297 A N 3.851 126.558 122.820 -0.189 0.000 2.557 297 A HA 0.715 5.036 4.320 0.003 0.000 0.292 297 A C -1.284 176.389 177.584 0.149 0.000 1.139 297 A CA -0.724 51.290 52.037 -0.038 0.000 0.665 297 A CB 1.737 20.734 19.000 -0.005 0.000 1.285 297 A HN 0.681 nan 8.150 nan 0.000 0.433 298 N N -0.175 118.653 118.700 0.214 0.000 2.314 298 N HA 0.584 5.326 4.740 0.003 0.000 0.304 298 N C -1.573 174.075 175.510 0.231 0.000 1.073 298 N CA -0.218 52.960 53.050 0.214 0.000 0.822 298 N CB 1.873 40.502 38.487 0.237 0.000 1.280 298 N HN 0.368 nan 8.380 nan 0.000 0.489 299 V N 3.483 123.518 119.914 0.202 0.000 2.398 299 V HA 0.342 4.464 4.120 0.003 0.000 0.286 299 V C 0.083 176.314 176.094 0.228 0.000 1.026 299 V CA -0.757 61.632 62.300 0.148 0.000 0.868 299 V CB 1.351 33.176 31.823 0.003 0.000 0.982 299 V HN 0.519 nan 8.190 nan 0.000 0.443 300 L N 4.385 125.679 121.223 0.117 0.000 2.334 300 L HA 0.522 4.863 4.340 0.003 0.000 0.277 300 L C 0.080 177.039 176.870 0.148 0.000 1.075 300 L CA 0.304 55.229 54.840 0.143 0.000 0.804 300 L CB 1.331 43.374 42.059 -0.026 0.000 1.174 300 L HN 0.808 nan 8.230 nan 0.000 0.438 301 E N 4.070 124.443 120.200 0.288 0.000 2.175 301 E HA 0.632 4.984 4.350 0.003 0.000 0.278 301 E C -1.437 175.285 176.600 0.202 0.000 0.969 301 E CA -0.712 55.844 56.400 0.260 0.000 0.796 301 E CB 1.371 31.354 29.700 0.471 0.000 1.104 301 E HN 0.561 nan 8.360 nan 0.000 0.395 302 V N 0.973 120.989 119.914 0.171 0.000 3.206 302 V HA 0.357 4.479 4.120 0.003 0.000 0.305 302 V C 0.120 176.313 176.094 0.165 0.000 1.257 302 V CA -0.765 61.633 62.300 0.164 0.000 1.057 302 V CB 1.821 33.748 31.823 0.174 0.000 1.075 302 V HN 0.649 nan 8.190 nan 0.000 0.443 303 D N 0.543 121.027 120.400 0.140 0.000 2.103 303 D HA 0.130 4.771 4.640 0.003 0.000 0.199 303 D C 0.137 176.513 176.300 0.126 0.000 0.978 303 D CA 2.341 56.410 54.000 0.116 0.000 0.829 303 D CB 0.319 41.172 40.800 0.087 0.000 0.981 303 D HN 0.865 nan 8.370 nan 0.000 0.464 304 D N -1.907 118.584 120.400 0.151 0.000 2.623 304 D HA 0.271 4.912 4.640 0.003 0.000 0.241 304 D C -1.490 174.960 176.300 0.250 0.000 1.241 304 D CA -0.871 53.214 54.000 0.142 0.000 0.788 304 D CB 1.350 42.176 40.800 0.043 0.000 1.413 304 D HN -0.010 nan 8.370 nan 0.000 0.429 305 W N 1.471 122.777 121.300 0.009 0.000 3.167 305 W HA 0.768 5.427 4.660 -0.001 0.000 0.324 305 W C -1.361 175.153 176.519 -0.009 0.000 1.230 305 W CA -0.919 56.425 57.345 -0.002 0.000 1.184 305 W CB 0.792 30.252 29.460 -0.000 0.000 1.414 305 W HN 0.408 nan 8.180 nan 0.000 0.551 306 S N 0.451 116.225 115.700 0.123 0.000 2.929 306 S HA 0.765 5.237 4.470 0.003 0.000 0.311 306 S C -1.220 173.434 174.600 0.090 0.000 1.213 306 S CA -0.088 58.088 58.200 -0.040 0.000 0.908 306 S CB 0.922 64.078 63.200 -0.073 0.000 1.287 306 S HN 1.052 nan 8.310 nan 0.000 0.594 307 V N 1.216 121.141 119.914 0.019 0.000 2.960 307 V HA 0.822 4.943 4.120 0.003 0.000 0.315 307 V C -0.669 175.429 176.094 0.006 0.000 1.087 307 V CA -0.766 61.539 62.300 0.009 0.000 0.982 307 V CB 1.389 33.203 31.823 -0.016 0.000 1.039 307 V HN 0.969 nan 8.190 nan 0.000 0.437 308 D N 2.468 122.871 120.400 0.005 0.000 2.511 308 D HA 0.575 5.217 4.640 0.003 0.000 0.276 308 D C 1.254 177.560 176.300 0.010 0.000 1.220 308 D CA -0.017 53.987 54.000 0.007 0.000 1.077 308 D CB 0.970 41.775 40.800 0.007 0.000 1.126 308 D HN 0.756 nan 8.370 nan 0.000 0.583 309 A N -0.506 122.320 122.820 0.011 0.000 1.972 309 A HA -0.164 4.158 4.320 0.003 0.000 0.219 309 A C 1.421 179.016 177.584 0.019 0.000 1.169 309 A CA 1.610 53.656 52.037 0.014 0.000 0.635 309 A CB -0.694 18.312 19.000 0.011 0.000 0.810 309 A HN 0.558 nan 8.150 nan 0.000 0.446 310 D N -1.311 119.099 120.400 0.016 0.000 2.355 310 D HA 0.218 4.859 4.640 0.003 0.000 0.218 310 D C 1.363 177.677 176.300 0.025 0.000 1.004 310 D CA 1.069 55.081 54.000 0.020 0.000 0.880 310 D CB -0.051 40.759 40.800 0.016 0.000 0.911 310 D HN 0.633 nan 8.370 nan 0.000 0.528 311 G N 1.437 110.248 108.800 0.018 0.000 2.141 311 G HA2 -0.292 3.669 3.960 0.003 0.000 0.242 311 G HA3 -0.292 3.669 3.960 0.003 0.000 0.242 311 G C 0.353 175.229 174.900 -0.041 0.000 0.982 311 G CA 0.051 45.153 45.100 0.004 0.000 0.662 311 G HN 0.369 nan 8.290 nan 0.000 0.527 312 K N 0.339 120.729 120.400 -0.018 0.000 2.218 312 K HA 0.539 4.861 4.320 0.003 0.000 0.276 312 K C 0.752 177.333 176.600 -0.030 0.000 1.022 312 K CA -0.970 55.305 56.287 -0.019 0.000 0.946 312 K CB 0.659 33.161 32.500 0.003 0.000 1.000 312 K HN 0.271 nan 8.250 nan 0.000 0.468 313 L N 3.968 125.165 121.223 -0.043 0.000 2.578 313 L HA -0.006 4.335 4.340 0.003 0.000 0.279 313 L C -0.366 176.519 176.870 0.025 0.000 1.227 313 L CA 1.091 55.924 54.840 -0.011 0.000 0.900 313 L CB 0.242 42.275 42.059 -0.043 0.000 1.144 313 L HN 0.755 nan 8.230 nan 0.000 0.496 314 T N 1.422 116.018 114.554 0.069 0.000 2.885 314 T HA 0.857 5.208 4.350 0.003 0.000 0.285 314 T C -0.110 174.659 174.700 0.116 0.000 1.019 314 T CA -0.130 62.009 62.100 0.065 0.000 1.010 314 T CB 1.685 70.581 68.868 0.047 0.000 1.022 314 T HN 0.873 nan 8.240 nan 0.000 0.466 315 T N -1.577 113.030 114.554 0.088 0.000 2.864 315 T HA 0.761 5.113 4.350 0.003 0.000 0.299 315 T C -0.755 173.996 174.700 0.085 0.000 1.166 315 T CA -0.795 61.375 62.100 0.117 0.000 1.007 315 T CB 1.958 70.877 68.868 0.085 0.000 1.219 315 T HN 0.896 nan 8.240 nan 0.000 0.506 316 T N -0.742 113.870 114.554 0.097 0.000 2.933 316 T HA 0.590 4.942 4.350 0.003 0.000 0.305 316 T C 0.770 175.522 174.700 0.087 0.000 1.092 316 T CA 0.777 62.923 62.100 0.076 0.000 1.008 316 T CB 0.666 69.570 68.868 0.060 0.000 1.102 316 T HN 2.285 nan 8.240 nan 0.000 0.469 317 G N 3.500 112.347 108.800 0.078 0.000 2.225 317 G HA2 -0.199 3.762 3.960 0.003 0.000 0.264 317 G HA3 -0.199 3.762 3.960 0.003 0.000 0.264 317 G C -0.069 174.894 174.900 0.105 0.000 1.060 317 G CA 0.578 45.729 45.100 0.085 0.000 0.833 317 G HN 1.144 nan 8.290 nan 0.000 0.498 318 E N -0.881 119.381 120.200 0.104 0.000 2.415 318 E HA 0.361 4.713 4.350 0.003 0.000 0.262 318 E C 0.071 176.764 176.600 0.155 0.000 1.038 318 E CA -0.547 55.928 56.400 0.125 0.000 0.921 318 E CB 1.251 31.008 29.700 0.095 0.000 0.950 318 E HN 0.238 nan 8.360 nan 0.000 0.438 319 V N 5.170 125.198 119.914 0.190 0.000 2.304 319 V HA 0.140 4.262 4.120 0.003 0.000 0.262 319 V C -0.793 175.459 176.094 0.263 0.000 1.061 319 V CA -0.381 62.008 62.300 0.148 0.000 0.872 319 V CB -0.602 31.289 31.823 0.114 0.000 1.077 319 V HN 0.674 nan 8.190 nan 0.000 0.480 320 W N 5.364 126.629 121.300 -0.058 0.000 2.362 320 W HA 0.382 5.044 4.660 0.004 0.000 0.286 320 W C 0.046 176.536 176.519 -0.048 0.000 1.036 320 W CA -0.420 56.897 57.345 -0.046 0.000 1.236 320 W CB 1.674 31.131 29.460 -0.004 0.000 1.142 320 W HN 0.601 nan 8.180 nan 0.000 0.317 321 E N 1.951 121.963 120.200 -0.314 0.000 2.472 321 E HA -0.023 4.328 4.350 0.003 0.000 0.196 321 E C 1.177 177.579 176.600 -0.330 0.000 1.033 321 E CA 0.125 56.373 56.400 -0.254 0.000 0.886 321 E CB 0.924 30.493 29.700 -0.217 0.000 0.944 321 E HN 0.217 nan 8.360 nan 0.000 0.492 322 V N -0.084 119.459 119.914 -0.618 0.000 2.881 322 V HA 0.115 4.237 4.120 0.003 0.000 0.303 322 V C -1.373 174.558 176.094 -0.272 0.000 1.070 322 V CA -1.288 60.721 62.300 -0.484 0.000 1.074 322 V CB 0.718 32.155 31.823 -0.644 0.000 1.012 322 V HN -0.086 nan 8.190 nan 0.000 0.482 323 P HA 0.166 nan 4.420 nan 0.000 0.225 323 P C 0.470 177.823 177.300 0.090 0.000 1.156 323 P CA 1.257 64.362 63.100 0.009 0.000 0.787 323 P CB 0.257 31.970 31.700 0.020 0.000 0.802 324 A N 0.198 123.093 122.820 0.126 0.000 2.284 324 A HA 0.420 4.741 4.320 0.003 0.000 0.317 324 A C 1.058 178.857 177.584 0.358 0.000 1.120 324 A CA -0.564 51.591 52.037 0.198 0.000 0.900 324 A CB 0.808 19.918 19.000 0.183 0.000 1.319 324 A HN -0.181 nan 8.150 nan 0.000 0.494 325 K N -0.381 120.181 120.400 0.271 0.000 2.525 325 K HA 0.112 4.434 4.320 0.003 0.000 0.192 325 K C 0.645 177.429 176.600 0.306 0.000 1.029 325 K CA 0.770 57.205 56.287 0.246 0.000 1.029 325 K CB 0.076 32.619 32.500 0.072 0.000 0.814 325 K HN 0.669 nan 8.250 nan 0.000 0.503 326 G N 0.534 109.537 108.800 0.339 0.000 2.619 326 G HA2 0.401 4.363 3.960 0.003 0.000 0.296 326 G HA3 0.401 4.363 3.960 0.003 0.000 0.296 326 G C -0.973 174.057 174.900 0.217 0.000 1.334 326 G CA -0.792 44.493 45.100 0.309 0.000 0.934 326 G HN 0.235 nan 8.290 nan 0.000 0.476 327 C N -1.144 118.259 119.300 0.171 0.000 2.376 327 C HA 0.777 5.239 4.460 0.003 0.000 0.335 327 C C -0.424 174.531 174.990 -0.059 0.000 1.229 327 C CA -1.585 57.416 59.018 -0.028 0.000 1.867 327 C CB -0.044 27.630 27.740 -0.110 0.000 2.319 327 C HN 0.594 nan 8.230 nan 0.000 0.515 328 W N 2.763 124.056 121.300 -0.011 0.000 2.311 328 W HA 0.540 5.203 4.660 0.004 0.000 0.310 328 W C 0.374 176.901 176.519 0.013 0.000 1.274 328 W CA -0.010 57.343 57.345 0.013 0.000 1.215 328 W CB 1.062 30.520 29.460 -0.002 0.000 1.227 328 W HN 0.840 nan 8.180 nan 0.000 0.523 329 V N 1.348 121.390 119.914 0.213 0.000 3.001 329 V HA 0.614 4.736 4.120 0.003 0.000 0.314 329 V C -0.722 175.469 176.094 0.162 0.000 1.099 329 V CA -1.335 61.050 62.300 0.143 0.000 0.989 329 V CB 2.080 33.952 31.823 0.082 0.000 1.040 329 V HN 0.467 nan 8.190 nan 0.000 0.434 330 N N 2.052 120.812 118.700 0.099 0.000 2.372 330 N HA 0.660 5.401 4.740 0.003 0.000 0.291 330 N C -0.952 174.593 175.510 0.059 0.000 1.024 330 N CA -0.258 52.852 53.050 0.100 0.000 0.873 330 N CB 2.013 40.533 38.487 0.054 0.000 1.206 330 N HN 0.775 nan 8.380 nan 0.000 0.486 331 I N 1.230 121.890 120.570 0.150 0.000 2.354 331 I HA 0.307 4.478 4.170 0.003 0.000 0.292 331 I C -0.071 176.173 176.117 0.212 0.000 0.989 331 I CA -0.327 61.051 61.300 0.130 0.000 1.188 331 I CB 1.480 39.641 38.000 0.269 0.000 1.342 331 I HN 0.198 nan 8.210 nan 0.000 0.457 332 T N 6.924 121.478 114.554 -0.000 0.000 2.848 332 T HA 0.597 4.948 4.350 0.003 0.000 0.285 332 T C -0.302 174.298 174.700 -0.167 0.000 0.995 332 T CA -0.389 61.730 62.100 0.032 0.000 0.970 332 T CB 1.600 70.442 68.868 -0.044 0.000 0.976 332 T HN 0.276 nan 8.240 nan 0.000 0.441 333 I N 3.390 123.894 120.570 -0.110 0.000 2.382 333 I HA 0.404 4.576 4.170 0.003 0.000 0.286 333 I C 0.404 176.460 176.117 -0.102 0.000 1.002 333 I CA -0.647 60.492 61.300 -0.268 0.000 1.135 333 I CB 1.617 39.319 38.000 -0.496 0.000 1.288 333 I HN 0.671 nan 8.210 nan 0.000 0.448 334 S N 5.732 121.325 115.700 -0.177 0.000 2.621 334 S HA 0.638 5.109 4.470 0.003 0.000 0.302 334 S C -0.652 173.829 174.600 -0.199 0.000 1.093 334 S CA -0.860 57.269 58.200 -0.119 0.000 1.017 334 S CB 2.537 65.671 63.200 -0.111 0.000 1.077 334 S HN 0.631 nan 8.310 nan 0.000 0.517 335 K N 1.580 121.911 120.400 -0.116 0.000 2.578 335 K HA 0.527 4.849 4.320 0.003 0.000 0.250 335 K C -2.860 173.696 176.600 -0.073 0.000 0.955 335 K CA -1.580 54.614 56.287 -0.155 0.000 0.825 335 K CB 1.071 33.504 32.500 -0.111 0.000 1.151 335 K HN 0.514 nan 8.250 nan 0.000 0.432 336 P HA 0.000 nan 4.420 nan 0.000 0.216 336 P CA 0.000 63.026 63.100 -0.124 0.000 0.800 336 P CB 0.000 31.648 31.700 -0.087 0.000 0.726