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 2a38_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTTQAPTFTQ PLQSVVVLEG STATFEAHIS GFPVPEVSWF RDGQVISTST DATA SEQUENCE LPGVQISFSD GRAKLTIPAV TKANSGRYSL KATNGSGQAT STAELLVKAE DATA SEQUENCE TAPPNFVQRL QSMTVRQGSQ VRLQVRVTGI PTPVVKFYRD GAEIQSSLDF DATA SEQUENCE QISQEGDLYS LLIAEAYPED SGTYSVNATN SVGRATSTAE LLVQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.440 32.600 -0.267 0.000 1.302 2 T N 0.206 114.800 114.554 0.066 0.000 5.193 2 T HA 0.311 4.661 4.350 0.000 0.000 0.380 2 T C 0.366 175.172 174.700 0.177 0.000 1.047 2 T CA 0.281 62.439 62.100 0.098 0.000 0.901 2 T CB -0.010 68.891 68.868 0.056 0.000 1.613 2 T HN 0.811 nan 8.240 nan 0.000 0.435 3 T N -0.230 114.397 114.554 0.121 0.000 2.885 3 T HA 0.715 5.065 4.350 0.000 0.000 0.285 3 T C -1.309 173.449 174.700 0.096 0.000 1.019 3 T CA -0.970 61.201 62.100 0.117 0.000 1.010 3 T CB 1.714 70.613 68.868 0.051 0.000 1.022 3 T HN 0.327 nan 8.240 nan 0.000 0.466 4 Q N 1.022 120.881 119.800 0.099 0.000 2.483 4 Q HA 0.630 4.970 4.340 0.000 0.000 0.245 4 Q C -0.346 175.675 176.000 0.037 0.000 0.902 4 Q CA -0.470 55.374 55.803 0.069 0.000 0.767 4 Q CB 1.790 30.583 28.738 0.092 0.000 1.341 4 Q HN 1.136 nan 8.270 nan 0.000 0.453 5 A N 3.316 126.142 122.820 0.011 0.000 2.536 5 A HA 0.368 4.688 4.320 0.000 0.000 0.234 5 A C -2.108 175.457 177.584 -0.032 0.000 1.076 5 A CA -0.562 51.467 52.037 -0.013 0.000 0.769 5 A CB -0.355 18.637 19.000 -0.012 0.000 1.020 5 A HN 0.404 nan 8.150 nan 0.000 0.508 6 P HA 0.315 nan 4.420 nan 0.000 0.271 6 P C -0.313 176.896 177.300 -0.152 0.000 1.216 6 P CA 0.313 63.332 63.100 -0.134 0.000 0.776 6 P CB 0.848 32.440 31.700 -0.179 0.000 0.881 7 T N -0.928 113.496 114.554 -0.216 0.000 2.923 7 T HA 0.564 4.914 4.350 0.000 0.000 0.311 7 T C -0.995 173.541 174.700 -0.274 0.000 1.183 7 T CA -0.650 61.361 62.100 -0.149 0.000 1.020 7 T CB 0.578 69.431 68.868 -0.026 0.000 1.165 7 T HN -0.037 nan 8.240 nan 0.000 0.482 8 F N 2.557 122.519 119.950 0.019 0.000 2.335 8 F HA 0.328 4.855 4.527 0.000 0.000 0.365 8 F C 2.126 177.951 175.800 0.042 0.000 1.122 8 F CA -0.667 57.353 58.000 0.035 0.000 1.151 8 F CB 1.252 40.260 39.000 0.014 0.000 1.282 8 F HN 0.900 nan 8.300 nan 0.000 0.513 9 T N -0.660 113.990 114.554 0.160 0.000 2.995 9 T HA -0.041 4.309 4.350 0.000 0.000 0.269 9 T C 0.527 175.292 174.700 0.109 0.000 1.091 9 T CA 0.771 62.938 62.100 0.113 0.000 1.128 9 T CB -0.104 68.817 68.868 0.088 0.000 0.891 9 T HN 0.563 nan 8.240 nan 0.000 0.492 10 Q N 1.725 121.631 119.800 0.178 0.000 2.650 10 Q HA 0.335 4.675 4.340 0.000 0.000 0.239 10 Q C -2.923 173.211 176.000 0.224 0.000 0.893 10 Q CA -1.982 53.891 55.803 0.116 0.000 0.755 10 Q CB 2.871 31.576 28.738 -0.056 0.000 1.349 10 Q HN 0.281 nan 8.270 nan 0.000 0.461 11 P HA 0.102 nan 4.420 nan 0.000 0.275 11 P C -0.189 177.116 177.300 0.009 0.000 1.266 11 P CA -0.409 62.691 63.100 0.000 0.000 0.793 11 P CB 1.229 32.884 31.700 -0.074 0.000 1.074 12 L N 0.357 121.525 121.223 -0.091 0.000 2.461 12 L HA 0.104 4.444 4.340 0.000 0.000 0.272 12 L C 1.134 178.062 176.870 0.097 0.000 1.197 12 L CA 0.397 55.269 54.840 0.053 0.000 0.836 12 L CB -0.295 41.751 42.059 -0.021 0.000 1.105 12 L HN 0.377 nan 8.230 nan 0.000 0.477 13 Q N 1.003 120.921 119.800 0.196 0.000 2.345 13 Q HA 0.355 4.695 4.340 0.000 0.000 0.268 13 Q C -0.833 175.310 176.000 0.239 0.000 1.054 13 Q CA -0.714 55.183 55.803 0.157 0.000 0.835 13 Q CB 2.369 31.171 28.738 0.107 0.000 1.339 13 Q HN 0.593 nan 8.270 nan 0.000 0.447 14 S N 0.804 116.611 115.700 0.178 0.000 2.564 14 S HA 0.235 4.706 4.470 0.000 0.000 0.278 14 S C -0.612 174.049 174.600 0.101 0.000 1.333 14 S CA -0.540 57.783 58.200 0.205 0.000 1.048 14 S CB 0.966 64.249 63.200 0.137 0.000 0.900 14 S HN 0.414 nan 8.310 nan 0.000 0.505 15 V N 4.929 124.864 119.914 0.035 0.000 2.444 15 V HA 0.532 4.652 4.120 0.000 0.000 0.294 15 V C -0.822 175.228 176.094 -0.074 0.000 1.022 15 V CA -0.555 61.675 62.300 -0.118 0.000 0.850 15 V CB 1.566 33.149 31.823 -0.401 0.000 0.992 15 V HN 0.625 nan 8.190 nan 0.000 0.426 16 V N 7.452 127.336 119.914 -0.049 0.000 2.383 16 V HA 0.573 4.693 4.120 0.000 0.000 0.275 16 V C 0.065 176.127 176.094 -0.053 0.000 1.036 16 V CA -0.192 62.091 62.300 -0.029 0.000 0.889 16 V CB 1.371 33.187 31.823 -0.011 0.000 0.985 16 V HN 0.738 nan 8.190 nan 0.000 0.459 17 V N 6.201 126.084 119.914 -0.051 0.000 3.102 17 V HA 0.639 4.759 4.120 0.000 0.000 0.312 17 V C -0.839 175.234 176.094 -0.035 0.000 1.135 17 V CA -0.898 61.366 62.300 -0.059 0.000 1.022 17 V CB 2.425 34.192 31.823 -0.092 0.000 1.056 17 V HN 0.748 nan 8.190 nan 0.000 0.436 18 L N 3.023 124.225 121.223 -0.034 0.000 2.350 18 L HA 0.459 4.800 4.340 0.000 0.000 0.275 18 L C 0.477 177.335 176.870 -0.019 0.000 1.099 18 L CA 0.397 55.224 54.840 -0.022 0.000 0.808 18 L CB 0.982 43.028 42.059 -0.022 0.000 1.149 18 L HN 0.757 nan 8.230 nan 0.000 0.442 19 E N 3.336 123.530 120.200 -0.010 0.000 2.502 19 E HA 0.189 4.540 4.350 0.000 0.000 0.261 19 E C 0.968 177.562 176.600 -0.010 0.000 0.974 19 E CA 0.953 57.349 56.400 -0.006 0.000 0.936 19 E CB 0.105 29.805 29.700 -0.000 0.000 0.926 19 E HN 0.947 nan 8.360 nan 0.000 0.459 20 G N 2.451 111.246 108.800 -0.009 0.000 2.184 20 G HA2 -0.339 3.621 3.960 0.000 0.000 0.264 20 G HA3 -0.339 3.621 3.960 0.000 0.000 0.264 20 G C 0.312 175.201 174.900 -0.019 0.000 0.975 20 G CA 0.587 45.680 45.100 -0.011 0.000 0.642 20 G HN 0.686 nan 8.290 nan 0.000 0.536 21 S N -0.594 115.090 115.700 -0.027 0.000 2.690 21 S HA 0.733 5.204 4.470 0.000 0.000 0.291 21 S C 0.120 174.690 174.600 -0.050 0.000 1.138 21 S CA 0.310 58.488 58.200 -0.036 0.000 1.013 21 S CB 1.887 65.065 63.200 -0.037 0.000 1.053 21 S HN 0.547 nan 8.310 nan 0.000 0.539 22 T N 2.088 116.608 114.554 -0.055 0.000 2.870 22 T HA 0.559 4.909 4.350 0.000 0.000 0.300 22 T C 0.117 174.754 174.700 -0.106 0.000 0.989 22 T CA 0.040 62.096 62.100 -0.073 0.000 1.139 22 T CB 0.382 69.212 68.868 -0.063 0.000 0.920 22 T HN 0.993 nan 8.240 nan 0.000 0.537 23 A N 3.099 125.831 122.820 -0.146 0.000 2.365 23 A HA 0.770 5.090 4.320 0.000 0.000 0.318 23 A C -0.048 177.372 177.584 -0.274 0.000 1.091 23 A CA -0.740 51.160 52.037 -0.228 0.000 0.763 23 A CB 1.490 20.319 19.000 -0.285 0.000 1.248 23 A HN 0.693 nan 8.150 nan 0.000 0.442 24 T N 1.519 115.884 114.554 -0.316 0.000 2.886 24 T HA 0.588 4.938 4.350 0.000 0.000 0.292 24 T C -1.121 173.390 174.700 -0.314 0.000 1.012 24 T CA 0.018 61.962 62.100 -0.260 0.000 0.982 24 T CB 0.543 69.333 68.868 -0.129 0.000 1.018 24 T HN 0.374 nan 8.240 nan 0.000 0.451 25 F N 1.804 121.684 119.950 -0.117 0.000 2.443 25 F HA 0.590 5.117 4.527 0.000 0.000 0.335 25 F C 0.672 176.560 175.800 0.147 0.000 1.104 25 F CA -0.673 57.340 58.000 0.022 0.000 1.013 25 F CB 1.558 40.599 39.000 0.068 0.000 1.136 25 F HN 0.434 nan 8.300 nan 0.000 0.470 26 E N 2.061 122.521 120.200 0.433 0.000 2.331 26 E HA 0.787 5.137 4.350 0.000 0.000 0.275 26 E C -1.849 174.999 176.600 0.413 0.000 0.895 26 E CA -0.869 55.767 56.400 0.393 0.000 0.753 26 E CB 2.181 32.039 29.700 0.263 0.000 1.216 26 E HN 0.714 nan 8.360 nan 0.000 0.434 27 A N 3.705 126.787 122.820 0.436 0.000 2.549 27 A HA 0.520 4.840 4.320 0.000 0.000 0.297 27 A C -1.648 176.221 177.584 0.475 0.000 1.061 27 A CA -0.600 51.702 52.037 0.442 0.000 0.690 27 A CB 1.266 20.490 19.000 0.374 0.000 1.287 27 A HN 0.711 nan 8.150 nan 0.000 0.402 28 H N 1.390 120.619 119.070 0.264 0.000 2.511 28 H HA 0.515 5.071 4.556 0.000 0.000 0.328 28 H C -0.901 174.511 175.328 0.140 0.000 1.044 28 H CA -0.211 55.955 56.048 0.197 0.000 1.212 28 H CB 1.322 31.166 29.762 0.136 0.000 1.428 28 H HN 0.486 nan 8.280 nan 0.000 0.483 29 I N 2.022 122.688 120.570 0.160 0.000 2.493 29 I HA 0.215 4.385 4.170 0.000 0.000 0.298 29 I C 0.122 176.241 176.117 0.004 0.000 0.998 29 I CA -0.455 60.801 61.300 -0.073 0.000 1.137 29 I CB 1.914 39.797 38.000 -0.196 0.000 1.310 29 I HN 0.397 nan 8.210 nan 0.000 0.445 30 S N 2.459 118.122 115.700 -0.062 0.000 2.621 30 S HA 0.955 5.425 4.470 0.000 0.000 0.302 30 S C -0.093 174.499 174.600 -0.013 0.000 1.093 30 S CA -0.585 57.615 58.200 -0.001 0.000 1.017 30 S CB 2.095 65.300 63.200 0.009 0.000 1.077 30 S HN 1.060 nan 8.310 nan 0.000 0.517 31 G N 0.549 109.377 108.800 0.047 0.000 2.321 31 G HA2 0.351 4.311 3.960 0.000 0.000 0.339 31 G HA3 0.351 4.311 3.960 0.000 0.000 0.339 31 G C -2.083 172.915 174.900 0.164 0.000 1.518 31 G CA -0.906 44.233 45.100 0.065 0.000 0.994 31 G HN 0.622 nan 8.290 nan 0.000 0.668 32 F N 1.566 121.510 119.950 -0.010 0.000 2.604 32 F HA 0.688 5.215 4.527 0.000 0.000 0.316 32 F C -2.516 173.282 175.800 -0.003 0.000 1.136 32 F CA -1.680 56.318 58.000 -0.004 0.000 0.989 32 F CB 2.477 41.474 39.000 -0.005 0.000 1.258 32 F HN 0.445 nan 8.300 nan 0.000 0.451 33 P HA 0.080 nan 4.420 nan 0.000 0.270 33 P C -0.813 176.301 177.300 -0.311 0.000 1.227 33 P CA -0.249 62.246 63.100 -1.008 0.000 0.788 33 P CB 0.402 31.709 31.700 -0.656 0.000 0.926 34 V N -0.917 118.911 119.914 -0.144 0.000 2.557 34 V HA 0.159 4.279 4.120 0.000 0.000 0.301 34 V C -2.269 173.851 176.094 0.044 0.000 1.026 34 V CA -1.281 61.042 62.300 0.038 0.000 1.137 34 V CB -0.922 30.941 31.823 0.067 0.000 0.917 34 V HN 0.417 nan 8.190 nan 0.000 0.484 35 P HA 0.285 nan 4.420 nan 0.000 0.272 35 P C -0.424 176.901 177.300 0.042 0.000 1.230 35 P CA -0.219 62.890 63.100 0.016 0.000 0.788 35 P CB 0.436 32.102 31.700 -0.057 0.000 0.949 36 E N 0.269 120.448 120.200 -0.034 0.000 2.197 36 E HA 0.360 4.710 4.350 0.000 0.000 0.281 36 E C -0.415 176.091 176.600 -0.155 0.000 0.995 36 E CA -0.859 55.516 56.400 -0.041 0.000 0.808 36 E CB 1.392 31.082 29.700 -0.016 0.000 1.093 36 E HN 0.250 nan 8.360 nan 0.000 0.394 37 V N -0.022 119.731 119.914 -0.268 0.000 2.881 37 V HA 0.807 4.927 4.120 0.000 0.000 0.316 37 V C -0.371 175.605 176.094 -0.197 0.000 1.070 37 V CA -0.512 61.583 62.300 -0.340 0.000 0.976 37 V CB 1.973 33.386 31.823 -0.683 0.000 1.038 37 V HN 0.530 nan 8.190 nan 0.000 0.446 38 S N 2.199 117.775 115.700 -0.207 0.000 2.536 38 S HA 0.714 5.185 4.470 0.000 0.000 0.271 38 S C -1.869 172.520 174.600 -0.352 0.000 1.134 38 S CA -0.550 57.528 58.200 -0.203 0.000 0.897 38 S CB 1.257 64.364 63.200 -0.155 0.000 1.094 38 S HN 0.793 nan 8.310 nan 0.000 0.473 39 W N 3.500 124.560 121.300 -0.400 0.000 2.551 39 W HA 0.738 5.398 4.660 0.000 0.000 0.330 39 W C -0.933 175.243 176.519 -0.571 0.000 1.063 39 W CA -0.530 56.655 57.345 -0.266 0.000 1.222 39 W CB 0.968 30.363 29.460 -0.109 0.000 1.349 39 W HN 0.462 nan 8.180 nan 0.000 0.536 40 F N 1.502 121.567 119.950 0.191 0.000 2.578 40 F HA 0.495 5.022 4.527 0.000 0.000 0.311 40 F C -0.084 175.726 175.800 0.015 0.000 1.094 40 F CA -1.534 56.513 58.000 0.078 0.000 0.923 40 F CB 1.935 40.933 39.000 -0.004 0.000 1.230 40 F HN 0.117 nan 8.300 nan 0.000 0.450 41 R N 2.244 122.802 120.500 0.096 0.000 2.337 41 R HA 0.270 4.611 4.340 0.000 0.000 0.319 41 R C -1.164 175.067 176.300 -0.116 0.000 0.954 41 R CA -0.326 55.651 56.100 -0.206 0.000 0.840 41 R CB 0.544 30.633 30.300 -0.352 0.000 1.164 41 R HN 0.807 nan 8.270 nan 0.000 0.472 42 D N 3.828 124.151 120.400 -0.130 0.000 2.812 42 D HA -0.163 4.477 4.640 0.000 0.000 0.237 42 D C 0.276 176.561 176.300 -0.024 0.000 1.162 42 D CA 1.683 55.635 54.000 -0.080 0.000 0.740 42 D CB -0.871 39.875 40.800 -0.089 0.000 1.000 42 D HN 1.098 nan 8.370 nan 0.000 0.416 43 G N 1.208 110.004 108.800 -0.006 0.000 2.386 43 G HA2 -0.260 3.700 3.960 0.000 0.000 0.295 43 G HA3 -0.260 3.700 3.960 0.000 0.000 0.295 43 G C -0.019 174.947 174.900 0.110 0.000 0.979 43 G CA 0.740 45.843 45.100 0.005 0.000 1.193 43 G HN 0.563 nan 8.290 nan 0.000 0.508 44 Q N -1.128 118.814 119.800 0.236 0.000 2.371 44 Q HA 0.394 4.734 4.340 0.000 0.000 0.244 44 Q C 0.101 176.210 176.000 0.183 0.000 0.882 44 Q CA -1.053 54.862 55.803 0.188 0.000 0.866 44 Q CB 2.424 31.206 28.738 0.073 0.000 1.399 44 Q HN 0.279 nan 8.270 nan 0.000 0.432 45 V N 3.467 123.452 119.914 0.118 0.000 2.752 45 V HA -0.042 4.079 4.120 0.000 0.000 0.306 45 V C 0.440 176.464 176.094 -0.116 0.000 1.099 45 V CA 0.760 62.923 62.300 -0.228 0.000 1.240 45 V CB -0.090 31.616 31.823 -0.194 0.000 0.887 45 V HN 0.624 nan 8.190 nan 0.000 0.499 46 I N 4.745 125.233 120.570 -0.137 0.000 2.359 46 I HA 0.541 4.712 4.170 0.000 0.000 0.294 46 I C 0.322 176.418 176.117 -0.035 0.000 0.987 46 I CA 0.235 61.520 61.300 -0.026 0.000 1.225 46 I CB 1.613 39.643 38.000 0.050 0.000 1.366 46 I HN 0.885 nan 8.210 nan 0.000 0.466 47 S N 1.447 117.135 115.700 -0.020 0.000 2.671 47 S HA 0.295 4.766 4.470 0.000 0.000 0.277 47 S C 0.575 175.167 174.600 -0.014 0.000 1.165 47 S CA -0.214 57.974 58.200 -0.020 0.000 0.822 47 S CB 1.495 64.685 63.200 -0.017 0.000 1.150 47 S HN 0.694 nan 8.310 nan 0.000 0.479 48 T N -0.929 113.616 114.554 -0.015 0.000 3.051 48 T HA 0.008 4.358 4.350 0.000 0.000 0.269 48 T C 1.494 176.191 174.700 -0.006 0.000 1.127 48 T CA 1.429 63.522 62.100 -0.013 0.000 1.107 48 T CB -0.615 68.246 68.868 -0.012 0.000 0.898 48 T HN 0.423 nan 8.240 nan 0.000 0.517 49 S N 1.804 117.502 115.700 -0.004 0.000 2.371 49 S HA -0.031 4.439 4.470 0.000 0.000 0.221 49 S C 2.525 177.128 174.600 0.004 0.000 1.036 49 S CA 1.310 59.510 58.200 0.000 0.000 0.965 49 S CB -0.538 62.663 63.200 0.000 0.000 0.845 49 S HN 0.884 nan 8.310 nan 0.000 0.475 50 T N -0.378 114.179 114.554 0.005 0.000 2.951 50 T HA 0.135 4.485 4.350 0.000 0.000 0.268 50 T C 0.544 175.255 174.700 0.018 0.000 1.073 50 T CA 0.606 62.713 62.100 0.012 0.000 1.134 50 T CB -0.140 68.736 68.868 0.013 0.000 0.884 50 T HN 0.247 nan 8.240 nan 0.000 0.479 51 L N 1.853 123.085 121.223 0.015 0.000 2.492 51 L HA 0.432 4.772 4.340 0.000 0.000 0.258 51 L C -2.976 173.897 176.870 0.005 0.000 1.028 51 L CA -2.566 52.286 54.840 0.020 0.000 0.900 51 L CB 2.039 44.120 42.059 0.037 0.000 1.191 51 L HN -0.076 nan 8.230 nan 0.000 0.459 52 P HA 0.165 nan 4.420 nan 0.000 0.262 52 P C 0.700 177.995 177.300 -0.009 0.000 1.199 52 P CA 0.943 64.042 63.100 -0.003 0.000 0.763 52 P CB 0.845 32.545 31.700 0.000 0.000 0.790 53 G N 1.922 110.713 108.800 -0.015 0.000 2.195 53 G HA2 -0.242 3.719 3.960 0.000 0.000 0.246 53 G HA3 -0.242 3.719 3.960 0.000 0.000 0.246 53 G C 0.264 175.143 174.900 -0.035 0.000 0.984 53 G CA -0.120 44.967 45.100 -0.022 0.000 0.633 53 G HN 0.641 nan 8.290 nan 0.000 0.525 54 V N 1.458 121.349 119.914 -0.039 0.000 2.763 54 V HA 0.427 4.547 4.120 0.000 0.000 0.306 54 V C 0.390 176.438 176.094 -0.077 0.000 1.059 54 V CA 0.636 62.896 62.300 -0.066 0.000 1.138 54 V CB 1.143 32.925 31.823 -0.068 0.000 0.940 54 V HN 0.430 nan 8.190 nan 0.000 0.489 55 Q N 6.932 126.671 119.800 -0.102 0.000 2.357 55 Q HA 0.554 4.894 4.340 0.000 0.000 0.266 55 Q C -1.044 174.879 176.000 -0.129 0.000 1.021 55 Q CA -0.283 55.468 55.803 -0.088 0.000 0.784 55 Q CB 2.147 30.846 28.738 -0.065 0.000 1.243 55 Q HN 0.663 nan 8.270 nan 0.000 0.465 56 I N 1.737 122.243 120.570 -0.106 0.000 2.493 56 I HA 0.526 4.696 4.170 0.000 0.000 0.298 56 I C 0.020 176.146 176.117 0.015 0.000 0.998 56 I CA -0.498 60.734 61.300 -0.113 0.000 1.137 56 I CB 1.913 39.844 38.000 -0.114 0.000 1.310 56 I HN 0.654 nan 8.210 nan 0.000 0.445 57 S N 4.542 120.301 115.700 0.097 0.000 2.588 57 S HA 0.761 5.231 4.470 0.000 0.000 0.269 57 S C -1.285 173.508 174.600 0.322 0.000 1.157 57 S CA -0.754 57.541 58.200 0.160 0.000 0.824 57 S CB 2.535 65.789 63.200 0.089 0.000 1.126 57 S HN 0.501 nan 8.310 nan 0.000 0.464 58 F N 1.373 121.369 119.950 0.078 0.000 2.670 58 F HA 0.674 5.201 4.527 0.000 0.000 0.332 58 F C -1.236 174.585 175.800 0.036 0.000 1.179 58 F CA 0.308 58.354 58.000 0.077 0.000 1.076 58 F CB 1.469 40.528 39.000 0.098 0.000 1.322 58 F HN 1.322 nan 8.300 nan 0.000 0.515 59 S N 3.987 119.411 115.700 -0.460 0.000 2.558 59 S HA 0.433 4.904 4.470 0.000 0.000 0.277 59 S C -1.240 173.116 174.600 -0.407 0.000 1.143 59 S CA -0.778 57.153 58.200 -0.448 0.000 0.865 59 S CB 2.002 65.091 63.200 -0.186 0.000 1.102 59 S HN 0.706 nan 8.310 nan 0.000 0.454 60 D N 1.025 121.213 120.400 -0.354 0.000 2.751 60 D HA -0.163 4.477 4.640 0.000 0.000 0.233 60 D C 1.165 177.326 176.300 -0.231 0.000 1.149 60 D CA 2.090 55.954 54.000 -0.226 0.000 0.682 60 D CB -1.587 39.130 40.800 -0.138 0.000 1.068 60 D HN 2.009 nan 8.370 nan 0.000 0.429 61 G N -0.104 108.480 108.800 -0.359 0.000 2.168 61 G HA2 -0.382 3.578 3.960 0.000 0.000 0.263 61 G HA3 -0.382 3.578 3.960 0.000 0.000 0.263 61 G C 0.265 175.183 174.900 0.032 0.000 0.977 61 G CA 0.660 45.696 45.100 -0.108 0.000 0.659 61 G HN 0.515 nan 8.290 nan 0.000 0.533 62 R N 0.166 120.618 120.500 -0.081 0.000 2.393 62 R HA 0.673 5.014 4.340 0.000 0.000 0.315 62 R C 0.090 176.594 176.300 0.339 0.000 0.952 62 R CA 0.136 56.218 56.100 -0.030 0.000 0.842 62 R CB 1.795 31.941 30.300 -0.257 0.000 1.163 62 R HN 0.451 nan 8.270 nan 0.000 0.450 63 A N 3.527 126.626 122.820 0.464 0.000 2.304 63 A HA 0.531 4.851 4.320 0.000 0.000 0.323 63 A C -0.598 177.314 177.584 0.546 0.000 1.195 63 A CA -0.663 51.719 52.037 0.575 0.000 0.826 63 A CB 0.776 20.001 19.000 0.376 0.000 1.184 63 A HN 0.636 nan 8.150 nan 0.000 0.496 64 K N 1.642 122.299 120.400 0.428 0.000 2.375 64 K HA 0.619 4.939 4.320 0.000 0.000 0.249 64 K C -1.729 174.785 176.600 -0.143 0.000 0.942 64 K CA -0.775 55.632 56.287 0.199 0.000 0.806 64 K CB 2.447 35.004 32.500 0.095 0.000 1.227 64 K HN 0.462 nan 8.250 nan 0.000 0.430 65 L N 2.176 123.137 121.223 -0.437 0.000 2.441 65 L HA 0.455 4.795 4.340 0.000 0.000 0.270 65 L C -1.455 175.204 176.870 -0.352 0.000 0.973 65 L CA -0.009 54.376 54.840 -0.759 0.000 0.842 65 L CB 1.634 42.711 42.059 -1.637 0.000 1.239 65 L HN 0.599 nan 8.230 nan 0.000 0.406 66 T N 6.549 120.950 114.554 -0.255 0.000 2.807 66 T HA 0.621 4.971 4.350 0.000 0.000 0.279 66 T C 0.081 174.690 174.700 -0.152 0.000 0.993 66 T CA -0.230 61.765 62.100 -0.174 0.000 0.970 66 T CB 1.501 70.298 68.868 -0.120 0.000 0.950 66 T HN 0.443 nan 8.240 nan 0.000 0.441 67 I N 5.295 125.780 120.570 -0.142 0.000 2.330 67 I HA 0.264 4.434 4.170 0.000 0.000 0.289 67 I C -1.690 174.379 176.117 -0.079 0.000 1.001 67 I CA -2.617 58.623 61.300 -0.100 0.000 1.193 67 I CB 2.022 39.964 38.000 -0.096 0.000 1.345 67 I HN 0.370 nan 8.210 nan 0.000 0.461 68 P HA -0.190 nan 4.420 nan 0.000 0.213 68 P C 0.062 177.339 177.300 -0.038 0.000 1.176 68 P CA 1.247 64.321 63.100 -0.043 0.000 0.919 68 P CB 0.300 31.981 31.700 -0.031 0.000 0.791 69 A N -1.085 121.719 122.820 -0.028 0.000 2.855 69 A HA 0.454 4.774 4.320 0.000 0.000 0.313 69 A C -0.323 177.253 177.584 -0.013 0.000 1.173 69 A CA -0.670 51.354 52.037 -0.022 0.000 0.753 69 A CB 0.105 19.096 19.000 -0.014 0.000 1.200 69 A HN 0.021 nan 8.150 nan 0.000 0.442 70 V N 1.214 121.117 119.914 -0.019 0.000 2.788 70 V HA 0.568 4.688 4.120 0.000 0.000 0.307 70 V C 0.448 176.549 176.094 0.011 0.000 1.069 70 V CA 0.828 63.128 62.300 -0.001 0.000 1.173 70 V CB 0.364 32.177 31.823 -0.017 0.000 0.925 70 V HN 1.162 nan 8.190 nan 0.000 0.492 71 T N 0.942 115.514 114.554 0.031 0.000 2.940 71 T HA 0.527 4.878 4.350 0.000 0.000 0.288 71 T C 0.605 175.329 174.700 0.039 0.000 1.045 71 T CA -0.456 61.661 62.100 0.029 0.000 1.018 71 T CB 1.688 70.573 68.868 0.030 0.000 1.151 71 T HN 0.663 nan 8.240 nan 0.000 0.529 72 K N 0.784 121.203 120.400 0.032 0.000 2.152 72 K HA 0.055 4.375 4.320 0.000 0.000 0.206 72 K C 2.201 178.829 176.600 0.047 0.000 1.048 72 K CA 1.702 58.010 56.287 0.035 0.000 0.933 72 K CB -1.020 31.495 32.500 0.025 0.000 0.721 72 K HN 0.756 nan 8.250 nan 0.000 0.447 73 A N -0.059 122.788 122.820 0.045 0.000 2.119 73 A HA -0.058 4.262 4.320 0.000 0.000 0.217 73 A C 1.478 179.106 177.584 0.073 0.000 1.153 73 A CA 1.349 53.415 52.037 0.048 0.000 0.692 73 A CB -0.489 18.533 19.000 0.037 0.000 0.799 73 A HN 0.502 nan 8.150 nan 0.000 0.458 74 N N 0.394 119.155 118.700 0.103 0.000 2.467 74 N HA -0.011 4.729 4.740 0.000 0.000 0.184 74 N C 0.375 176.044 175.510 0.266 0.000 1.106 74 N CA 0.309 53.469 53.050 0.184 0.000 0.892 74 N CB 0.074 38.669 38.487 0.179 0.000 0.969 74 N HN 0.537 nan 8.380 nan 0.000 0.454 75 S N 0.006 115.814 115.700 0.179 0.000 2.584 75 S HA 0.619 5.089 4.470 0.000 0.000 0.270 75 S C 0.671 175.376 174.600 0.175 0.000 1.346 75 S CA -0.080 58.239 58.200 0.199 0.000 1.018 75 S CB 1.486 64.757 63.200 0.118 0.000 0.899 75 S HN 0.351 nan 8.310 nan 0.000 0.542 76 G N 1.050 109.969 108.800 0.199 0.000 2.334 76 G HA2 0.117 4.077 3.960 0.000 0.000 0.315 76 G HA3 0.117 4.077 3.960 0.000 0.000 0.315 76 G C -1.359 173.614 174.900 0.121 0.000 1.284 76 G CA -1.256 43.900 45.100 0.092 0.000 0.985 76 G HN 0.789 nan 8.290 nan 0.000 0.504 77 R N -0.608 119.890 120.500 -0.004 0.000 2.441 77 R HA 0.531 4.872 4.340 0.000 0.000 0.284 77 R C -1.130 175.082 176.300 -0.147 0.000 1.070 77 R CA 0.005 56.107 56.100 0.004 0.000 1.047 77 R CB 0.717 31.000 30.300 -0.029 0.000 1.016 77 R HN 0.471 nan 8.270 nan 0.000 0.477 78 Y N -0.152 120.103 120.300 -0.076 0.000 2.462 78 Y HA 0.274 4.824 4.550 0.000 0.000 0.346 78 Y C 0.125 175.939 175.900 -0.143 0.000 0.976 78 Y CA -0.493 57.537 58.100 -0.117 0.000 1.044 78 Y CB 2.390 40.634 38.460 -0.360 0.000 1.230 78 Y HN 0.656 nan 8.280 nan 0.000 0.455 79 S N 2.588 118.345 115.700 0.096 0.000 2.595 79 S HA 0.841 5.311 4.470 0.000 0.000 0.281 79 S C -1.976 172.609 174.600 -0.024 0.000 1.117 79 S CA -0.789 57.399 58.200 -0.020 0.000 0.873 79 S CB 2.203 65.371 63.200 -0.054 0.000 1.108 79 S HN 0.581 nan 8.310 nan 0.000 0.477 80 L N 0.945 122.013 121.223 -0.257 0.000 2.410 80 L HA 0.693 5.034 4.340 0.000 0.000 0.270 80 L C -1.334 175.447 176.870 -0.148 0.000 0.983 80 L CA -0.325 54.241 54.840 -0.456 0.000 0.822 80 L CB 1.733 43.232 42.059 -0.933 0.000 1.285 80 L HN 0.876 nan 8.230 nan 0.000 0.409 81 K N 4.262 124.651 120.400 -0.018 0.000 2.345 81 K HA 0.866 5.186 4.320 0.000 0.000 0.255 81 K C -1.135 175.454 176.600 -0.018 0.000 0.934 81 K CA -0.716 55.602 56.287 0.052 0.000 0.801 81 K CB 2.074 34.628 32.500 0.090 0.000 1.137 81 K HN 0.708 nan 8.250 nan 0.000 0.424 82 A N 2.061 124.867 122.820 -0.023 0.000 2.330 82 A HA 0.718 5.038 4.320 0.000 0.000 0.327 82 A C -0.737 176.787 177.584 -0.101 0.000 1.155 82 A CA -0.501 51.444 52.037 -0.154 0.000 0.803 82 A CB 1.194 20.003 19.000 -0.318 0.000 1.208 82 A HN 0.580 nan 8.150 nan 0.000 0.477 83 T N 2.486 116.984 114.554 -0.094 0.000 2.952 83 T HA 0.607 4.958 4.350 0.000 0.000 0.305 83 T C -0.716 173.949 174.700 -0.059 0.000 1.064 83 T CA -0.749 61.314 62.100 -0.062 0.000 1.008 83 T CB 1.497 70.344 68.868 -0.036 0.000 1.078 83 T HN 0.999 nan 8.240 nan 0.000 0.459 84 N N 0.183 118.849 118.700 -0.057 0.000 3.157 84 N HA 0.474 5.215 4.740 0.000 0.000 0.291 84 N C 1.380 176.856 175.510 -0.056 0.000 1.515 84 N CA -0.453 52.559 53.050 -0.064 0.000 0.807 84 N CB 0.104 38.541 38.487 -0.083 0.000 1.672 84 N HN 0.545 nan 8.380 nan 0.000 0.592 85 G N -0.583 108.177 108.800 -0.067 0.000 2.462 85 G HA2 -0.183 3.777 3.960 0.000 0.000 0.220 85 G HA3 -0.183 3.777 3.960 0.000 0.000 0.220 85 G C 0.646 175.525 174.900 -0.036 0.000 1.121 85 G CA 1.145 46.215 45.100 -0.051 0.000 0.758 85 G HN 0.549 nan 8.290 nan 0.000 0.559 86 S N -0.387 115.292 115.700 -0.034 0.000 2.528 86 S HA 0.461 4.931 4.470 0.000 0.000 0.219 86 S C 0.941 175.530 174.600 -0.019 0.000 0.985 86 S CA 0.445 58.634 58.200 -0.020 0.000 0.914 86 S CB 0.407 63.601 63.200 -0.009 0.000 0.776 86 S HN 0.933 nan 8.310 nan 0.000 0.526 87 G N 0.267 109.051 108.800 -0.026 0.000 2.344 87 G HA2 0.402 4.362 3.960 0.000 0.000 0.282 87 G HA3 0.402 4.362 3.960 0.000 0.000 0.282 87 G C -2.087 172.794 174.900 -0.031 0.000 1.281 87 G CA -0.751 44.335 45.100 -0.024 0.000 0.877 87 G HN 0.153 nan 8.290 nan 0.000 0.494 88 Q N -0.898 118.886 119.800 -0.026 0.000 2.462 88 Q HA 0.720 5.060 4.340 0.000 0.000 0.285 88 Q C -1.338 174.659 176.000 -0.005 0.000 1.035 88 Q CA -0.478 55.309 55.803 -0.026 0.000 0.799 88 Q CB 2.246 30.970 28.738 -0.024 0.000 1.452 88 Q HN 1.840 nan 8.270 nan 0.000 0.404 89 A N 0.906 123.738 122.820 0.021 0.000 2.539 89 A HA 0.857 5.178 4.320 0.000 0.000 0.296 89 A C -1.073 176.664 177.584 0.256 0.000 1.073 89 A CA -0.230 51.883 52.037 0.127 0.000 0.700 89 A CB 2.040 21.110 19.000 0.117 0.000 1.296 89 A HN 0.733 nan 8.150 nan 0.000 0.405 90 T N -1.685 113.002 114.554 0.223 0.000 2.906 90 T HA 0.801 5.151 4.350 0.000 0.000 0.295 90 T C -0.517 174.025 174.700 -0.264 0.000 1.061 90 T CA -0.518 61.602 62.100 0.032 0.000 1.000 90 T CB 1.699 70.519 68.868 -0.080 0.000 1.103 90 T HN 1.409 nan 8.240 nan 0.000 0.486 91 S N 0.434 115.805 115.700 -0.549 0.000 2.547 91 S HA 0.739 5.209 4.470 0.000 0.000 0.281 91 S C -1.032 173.334 174.600 -0.390 0.000 1.118 91 S CA -0.462 57.325 58.200 -0.688 0.000 0.947 91 S CB 1.630 64.020 63.200 -1.350 0.000 1.053 91 S HN 0.958 nan 8.310 nan 0.000 0.482 92 T N 2.834 117.237 114.554 -0.252 0.000 2.907 92 T HA 0.906 5.256 4.350 0.000 0.000 0.292 92 T C -0.871 173.773 174.700 -0.092 0.000 1.043 92 T CA -0.434 61.573 62.100 -0.154 0.000 1.003 92 T CB 1.650 70.453 68.868 -0.108 0.000 1.084 92 T HN 1.010 nan 8.240 nan 0.000 0.483 93 A N 1.798 124.590 122.820 -0.046 0.000 2.606 93 A HA 0.758 5.078 4.320 0.000 0.000 0.293 93 A C -1.351 176.325 177.584 0.154 0.000 1.082 93 A CA -0.854 51.221 52.037 0.062 0.000 0.685 93 A CB 1.380 20.462 19.000 0.137 0.000 1.284 93 A HN 0.737 nan 8.150 nan 0.000 0.408 94 E N -0.370 119.967 120.200 0.227 0.000 2.222 94 E HA 0.529 4.879 4.350 0.000 0.000 0.272 94 E C -1.482 175.352 176.600 0.390 0.000 0.982 94 E CA -0.770 55.791 56.400 0.270 0.000 0.842 94 E CB 2.225 32.022 29.700 0.161 0.000 1.144 94 E HN 0.448 nan 8.360 nan 0.000 0.397 95 L N 3.981 125.456 121.223 0.420 0.000 2.345 95 L HA 0.392 4.732 4.340 0.000 0.000 0.274 95 L C -1.844 175.142 176.870 0.195 0.000 0.999 95 L CA -0.696 54.339 54.840 0.326 0.000 0.849 95 L CB 1.075 43.387 42.059 0.422 0.000 1.220 95 L HN 0.365 nan 8.230 nan 0.000 0.422 96 L N 6.128 127.415 121.223 0.106 0.000 2.296 96 L HA 0.639 4.979 4.340 0.000 0.000 0.286 96 L C -0.963 175.932 176.870 0.041 0.000 1.023 96 L CA -0.284 54.602 54.840 0.075 0.000 0.812 96 L CB 1.884 43.977 42.059 0.058 0.000 1.223 96 L HN 0.387 nan 8.230 nan 0.000 0.421 97 V N 5.773 125.712 119.914 0.043 0.000 2.333 97 V HA 0.457 4.577 4.120 0.000 0.000 0.274 97 V C 0.181 176.285 176.094 0.016 0.000 1.028 97 V CA -0.876 61.437 62.300 0.023 0.000 0.851 97 V CB 0.835 32.676 31.823 0.030 0.000 1.000 97 V HN 0.617 nan 8.190 nan 0.000 0.456 98 K N 2.902 123.305 120.400 0.006 0.000 2.118 98 K HA 0.614 4.934 4.320 0.000 0.000 0.264 98 K C 1.006 177.607 176.600 0.002 0.000 1.000 98 K CA -0.086 56.204 56.287 0.004 0.000 0.929 98 K CB 1.973 34.473 32.500 -0.001 0.000 1.021 98 K HN 0.608 nan 8.250 nan 0.000 0.463 99 A N 1.568 124.390 122.820 0.003 0.000 1.984 99 A HA -0.040 4.280 4.320 0.000 0.000 0.214 99 A C 0.505 178.088 177.584 -0.002 0.000 1.173 99 A CA 0.776 52.813 52.037 0.002 0.000 0.673 99 A CB -0.078 18.925 19.000 0.004 0.000 0.830 99 A HN 0.767 nan 8.150 nan 0.000 0.453 100 E N -0.122 120.076 120.200 -0.002 0.000 2.263 100 E HA 0.498 4.848 4.350 0.000 0.000 0.264 100 E C -0.374 176.221 176.600 -0.007 0.000 0.923 100 E CA -0.438 55.960 56.400 -0.004 0.000 0.802 100 E CB 0.826 30.524 29.700 -0.003 0.000 1.228 100 E HN 0.150 nan 8.360 nan 0.000 0.417 101 T N -1.178 113.371 114.554 -0.009 0.000 2.701 101 T HA 0.509 4.859 4.350 0.000 0.000 0.303 101 T C 0.135 174.827 174.700 -0.013 0.000 1.030 101 T CA -0.258 61.834 62.100 -0.013 0.000 1.010 101 T CB 0.916 69.776 68.868 -0.013 0.000 1.007 101 T HN 0.775 nan 8.240 nan 0.000 0.532 102 A N 1.826 124.635 122.820 -0.018 0.000 2.513 102 A HA 0.697 5.017 4.320 0.000 0.000 0.296 102 A C -2.944 174.623 177.584 -0.028 0.000 1.052 102 A CA -1.757 50.268 52.037 -0.019 0.000 0.714 102 A CB 1.300 20.289 19.000 -0.019 0.000 1.279 102 A HN 0.733 nan 8.150 nan 0.000 0.397 103 P HA 0.320 nan 4.420 nan 0.000 0.272 103 P C -2.690 174.574 177.300 -0.060 0.000 1.240 103 P CA -1.059 62.019 63.100 -0.036 0.000 0.791 103 P CB -0.393 31.294 31.700 -0.023 0.000 0.978 104 P HA 0.162 nan 4.420 nan 0.000 0.266 104 P C -0.381 176.810 177.300 -0.182 0.000 1.195 104 P CA 0.636 63.636 63.100 -0.167 0.000 0.768 104 P CB 0.113 31.691 31.700 -0.203 0.000 0.838 105 N N 1.628 120.178 118.700 -0.249 0.000 2.324 105 N HA 0.386 5.126 4.740 0.000 0.000 0.285 105 N C -1.782 173.573 175.510 -0.257 0.000 1.076 105 N CA -0.576 52.375 53.050 -0.165 0.000 0.864 105 N CB 0.733 39.190 38.487 -0.051 0.000 1.632 105 N HN 0.032 nan 8.380 nan 0.000 0.478 106 F N 3.107 123.057 119.950 -0.001 0.000 2.404 106 F HA 0.246 4.773 4.527 0.000 0.000 0.359 106 F C 1.436 177.245 175.800 0.015 0.000 1.134 106 F CA -0.588 57.415 58.000 0.005 0.000 1.160 106 F CB 0.924 39.920 39.000 -0.007 0.000 1.186 106 F HN 0.329 nan 8.300 nan 0.000 0.526 107 V N 1.807 121.806 119.914 0.140 0.000 2.548 107 V HA -0.143 3.977 4.120 0.000 0.000 0.249 107 V C 0.735 176.903 176.094 0.123 0.000 1.055 107 V CA 1.344 63.708 62.300 0.106 0.000 1.065 107 V CB -0.426 31.440 31.823 0.072 0.000 0.681 107 V HN 0.702 nan 8.190 nan 0.000 0.462 108 Q N 0.325 120.224 119.800 0.166 0.000 2.292 108 Q HA 0.428 4.768 4.340 0.000 0.000 0.270 108 Q C -0.784 175.312 176.000 0.160 0.000 1.024 108 Q CA -0.542 55.342 55.803 0.135 0.000 0.768 108 Q CB 1.823 30.632 28.738 0.118 0.000 1.250 108 Q HN 0.470 nan 8.270 nan 0.000 0.447 109 R N 2.218 122.759 120.500 0.068 0.000 2.691 109 R HA 0.518 4.858 4.340 0.000 0.000 0.259 109 R C -0.118 176.149 176.300 -0.055 0.000 1.048 109 R CA -0.870 55.198 56.100 -0.054 0.000 1.086 109 R CB 1.003 31.235 30.300 -0.112 0.000 1.166 109 R HN 0.508 nan 8.270 nan 0.000 0.526 110 L N 2.162 123.309 121.223 -0.126 0.000 2.485 110 L HA 0.017 4.358 4.340 0.000 0.000 0.275 110 L C 0.155 177.003 176.870 -0.036 0.000 1.207 110 L CA 0.264 55.069 54.840 -0.058 0.000 0.855 110 L CB 0.320 42.338 42.059 -0.069 0.000 1.114 110 L HN 0.298 nan 8.230 nan 0.000 0.485 111 Q N 2.256 122.051 119.800 -0.009 0.000 2.331 111 Q HA 0.342 4.682 4.340 0.000 0.000 0.267 111 Q C -0.551 175.449 176.000 -0.000 0.000 1.006 111 Q CA -0.433 55.367 55.803 -0.006 0.000 0.818 111 Q CB 2.085 30.823 28.738 -0.000 0.000 1.276 111 Q HN 0.575 nan 8.270 nan 0.000 0.450 112 S N 2.352 118.054 115.700 0.004 0.000 2.573 112 S HA 0.414 4.884 4.470 0.000 0.000 0.277 112 S C 0.158 174.762 174.600 0.006 0.000 1.346 112 S CA 0.166 58.375 58.200 0.014 0.000 1.034 112 S CB 0.329 63.539 63.200 0.017 0.000 0.879 112 S HN 0.443 nan 8.310 nan 0.000 0.528 113 M N 1.690 121.295 119.600 0.008 0.000 2.421 113 M HA 0.299 4.779 4.480 0.000 0.000 0.287 113 M C -1.223 175.078 176.300 0.002 0.000 1.183 113 M CA -0.389 54.909 55.300 -0.004 0.000 0.916 113 M CB 2.753 35.339 32.600 -0.023 0.000 1.701 113 M HN 0.409 nan 8.290 nan 0.000 0.470 114 T N 2.688 117.240 114.554 -0.003 0.000 2.815 114 T HA 0.686 5.036 4.350 0.000 0.000 0.289 114 T C -0.621 174.071 174.700 -0.014 0.000 1.000 114 T CA -0.676 61.424 62.100 -0.001 0.000 0.958 114 T CB 1.104 69.974 68.868 0.003 0.000 0.944 114 T HN 0.567 nan 8.240 nan 0.000 0.442 115 V N 1.559 121.460 119.914 -0.023 0.000 3.141 115 V HA 0.735 4.855 4.120 0.000 0.000 0.312 115 V C -0.385 175.682 176.094 -0.045 0.000 1.157 115 V CA -1.523 60.754 62.300 -0.039 0.000 1.041 115 V CB 2.005 33.793 31.823 -0.059 0.000 1.071 115 V HN 0.690 nan 8.190 nan 0.000 0.441 116 R N 0.317 120.783 120.500 -0.057 0.000 2.549 116 R HA 0.401 4.741 4.340 0.000 0.000 0.267 116 R C -0.026 176.209 176.300 -0.109 0.000 1.045 116 R CA -0.634 55.430 56.100 -0.061 0.000 1.115 116 R CB 0.941 31.212 30.300 -0.049 0.000 1.121 116 R HN 0.908 nan 8.270 nan 0.000 0.543 117 Q N 0.025 119.758 119.800 -0.111 0.000 2.315 117 Q HA 0.041 4.381 4.340 0.000 0.000 0.289 117 Q C 0.562 176.378 176.000 -0.307 0.000 1.044 117 Q CA 1.472 57.147 55.803 -0.214 0.000 0.920 117 Q CB 0.479 29.168 28.738 -0.083 0.000 1.214 117 Q HN 0.867 nan 8.270 nan 0.000 0.392 118 G N 2.163 110.598 108.800 -0.608 0.000 2.195 118 G HA2 -0.298 3.662 3.960 0.000 0.000 0.246 118 G HA3 -0.298 3.662 3.960 0.000 0.000 0.246 118 G C 0.005 174.744 174.900 -0.269 0.000 0.984 118 G CA 0.267 45.087 45.100 -0.468 0.000 0.633 118 G HN 0.886 nan 8.290 nan 0.000 0.525 119 S N -0.175 115.388 115.700 -0.229 0.000 2.601 119 S HA 0.598 5.068 4.470 0.000 0.000 0.271 119 S C 0.107 174.617 174.600 -0.150 0.000 1.305 119 S CA 0.085 58.195 58.200 -0.150 0.000 1.022 119 S CB 1.949 65.081 63.200 -0.114 0.000 0.940 119 S HN 0.686 nan 8.310 nan 0.000 0.525 120 Q N 1.186 120.919 119.800 -0.110 0.000 2.279 120 Q HA 0.494 4.835 4.340 0.000 0.000 0.256 120 Q C -1.497 174.444 176.000 -0.100 0.000 0.937 120 Q CA -0.584 55.157 55.803 -0.104 0.000 0.933 120 Q CB 0.830 29.522 28.738 -0.077 0.000 1.189 120 Q HN 0.643 nan 8.270 nan 0.000 0.417 121 V N 4.832 124.676 119.914 -0.118 0.000 2.680 121 V HA 0.575 4.695 4.120 0.000 0.000 0.309 121 V C -0.530 175.501 176.094 -0.104 0.000 1.052 121 V CA -0.800 61.434 62.300 -0.111 0.000 0.908 121 V CB 1.964 33.702 31.823 -0.140 0.000 1.001 121 V HN 0.787 nan 8.190 nan 0.000 0.431 122 R N 4.055 124.511 120.500 -0.072 0.000 2.502 122 R HA 0.616 4.956 4.340 0.000 0.000 0.298 122 R C -1.846 174.444 176.300 -0.017 0.000 1.018 122 R CA -0.592 55.480 56.100 -0.046 0.000 0.899 122 R CB 1.324 31.608 30.300 -0.027 0.000 1.181 122 R HN 0.705 nan 8.270 nan 0.000 0.444 123 L N 4.640 125.868 121.223 0.008 0.000 2.282 123 L HA 0.471 4.812 4.340 0.000 0.000 0.288 123 L C -0.126 176.837 176.870 0.155 0.000 1.033 123 L CA -0.612 54.267 54.840 0.065 0.000 0.807 123 L CB 1.715 43.819 42.059 0.074 0.000 1.209 123 L HN 0.535 nan 8.230 nan 0.000 0.423 124 Q N 3.159 123.042 119.800 0.139 0.000 2.423 124 Q HA 0.801 5.141 4.340 0.000 0.000 0.278 124 Q C -1.130 174.975 176.000 0.176 0.000 1.097 124 Q CA -0.874 55.039 55.803 0.183 0.000 0.809 124 Q CB 3.542 32.357 28.738 0.129 0.000 1.391 124 Q HN 0.519 nan 8.270 nan 0.000 0.428 125 V N -1.813 118.244 119.914 0.238 0.000 3.147 125 V HA 0.735 4.855 4.120 0.000 0.000 0.306 125 V C -1.338 174.928 176.094 0.286 0.000 1.209 125 V CA -1.090 61.361 62.300 0.253 0.000 1.023 125 V CB 2.383 34.384 31.823 0.297 0.000 1.059 125 V HN 0.838 nan 8.190 nan 0.000 0.435 126 R N 1.910 122.566 120.500 0.260 0.000 2.483 126 R HA 0.777 5.117 4.340 0.000 0.000 0.303 126 R C -1.307 175.073 176.300 0.133 0.000 0.987 126 R CA -0.368 55.850 56.100 0.197 0.000 0.881 126 R CB 1.993 32.373 30.300 0.134 0.000 1.177 126 R HN 1.433 nan 8.270 nan 0.000 0.451 127 V N 1.299 121.257 119.914 0.074 0.000 2.581 127 V HA 0.775 4.896 4.120 0.000 0.000 0.303 127 V C -0.265 175.787 176.094 -0.071 0.000 1.041 127 V CA -0.282 61.933 62.300 -0.142 0.000 0.907 127 V CB 1.718 33.336 31.823 -0.343 0.000 0.994 127 V HN 0.881 nan 8.190 nan 0.000 0.442 128 T N 0.766 115.249 114.554 -0.117 0.000 2.930 128 T HA 0.989 5.339 4.350 0.000 0.000 0.290 128 T C 0.075 174.720 174.700 -0.092 0.000 1.052 128 T CA -0.396 61.664 62.100 -0.067 0.000 1.017 128 T CB 1.520 70.365 68.868 -0.039 0.000 1.137 128 T HN 2.364 nan 8.240 nan 0.000 0.511 129 G N 0.486 109.249 108.800 -0.060 0.000 2.368 129 G HA2 0.439 4.399 3.960 0.000 0.000 0.301 129 G HA3 0.439 4.399 3.960 0.000 0.000 0.301 129 G C -1.944 172.930 174.900 -0.042 0.000 1.640 129 G CA -0.941 44.123 45.100 -0.060 0.000 0.941 129 G HN 0.769 nan 8.290 nan 0.000 0.695 130 I N 1.699 122.248 120.570 -0.036 0.000 2.439 130 I HA 0.363 4.533 4.170 0.000 0.000 0.283 130 I C -2.425 173.676 176.117 -0.026 0.000 1.023 130 I CA -2.479 58.803 61.300 -0.030 0.000 1.100 130 I CB 1.386 39.371 38.000 -0.025 0.000 1.238 130 I HN 0.143 nan 8.210 nan 0.000 0.445 131 P HA 0.140 nan 4.420 nan 0.000 0.274 131 P C -0.020 177.264 177.300 -0.027 0.000 1.260 131 P CA -0.129 62.956 63.100 -0.025 0.000 0.793 131 P CB 0.405 32.093 31.700 -0.020 0.000 1.048 132 T N 2.647 117.187 114.554 -0.022 0.000 2.831 132 T HA 0.131 4.481 4.350 0.000 0.000 0.291 132 T C -2.046 172.649 174.700 -0.009 0.000 0.981 132 T CA -0.279 61.814 62.100 -0.013 0.000 1.174 132 T CB -0.808 68.059 68.868 -0.002 0.000 0.929 132 T HN 0.308 nan 8.240 nan 0.000 0.532 133 P HA 0.283 nan 4.420 nan 0.000 0.274 133 P C -0.785 176.505 177.300 -0.017 0.000 1.231 133 P CA -0.583 62.493 63.100 -0.041 0.000 0.790 133 P CB 0.551 32.190 31.700 -0.101 0.000 0.951 134 V N 3.162 123.061 119.914 -0.025 0.000 2.407 134 V HA 0.227 4.348 4.120 0.000 0.000 0.278 134 V C 0.219 176.271 176.094 -0.071 0.000 1.037 134 V CA -0.353 61.942 62.300 -0.008 0.000 0.900 134 V CB 1.501 33.329 31.823 0.009 0.000 0.983 134 V HN 0.233 nan 8.190 nan 0.000 0.459 135 V N 5.791 125.622 119.914 -0.139 0.000 2.581 135 V HA 0.596 4.716 4.120 0.000 0.000 0.303 135 V C -0.114 175.891 176.094 -0.149 0.000 1.041 135 V CA -0.869 61.260 62.300 -0.285 0.000 0.907 135 V CB 1.896 33.222 31.823 -0.828 0.000 0.994 135 V HN 0.853 nan 8.190 nan 0.000 0.442 136 K N 3.117 123.436 120.400 -0.134 0.000 2.469 136 K HA 0.633 4.953 4.320 0.000 0.000 0.254 136 K C -1.747 174.721 176.600 -0.221 0.000 0.939 136 K CA -0.594 55.631 56.287 -0.103 0.000 0.812 136 K CB 2.557 34.953 32.500 -0.173 0.000 1.301 136 K HN 0.389 nan 8.250 nan 0.000 0.433 137 F N 1.425 121.193 119.950 -0.302 0.000 2.422 137 F HA 0.445 4.972 4.527 0.000 0.000 0.333 137 F C -0.344 175.201 175.800 -0.426 0.000 1.095 137 F CA -0.335 57.555 58.000 -0.183 0.000 1.038 137 F CB 0.853 39.845 39.000 -0.012 0.000 1.156 137 F HN 0.335 nan 8.300 nan 0.000 0.483 138 Y N 1.044 121.448 120.300 0.173 0.000 2.512 138 Y HA 0.576 5.126 4.550 0.000 0.000 0.348 138 Y C -0.285 175.600 175.900 -0.024 0.000 0.990 138 Y CA -1.216 56.915 58.100 0.050 0.000 1.033 138 Y CB 2.118 40.573 38.460 -0.008 0.000 1.259 138 Y HN 0.405 nan 8.280 nan 0.000 0.461 139 R N 2.170 122.663 120.500 -0.012 0.000 2.451 139 R HA 0.257 4.598 4.340 0.000 0.000 0.307 139 R C -1.110 175.053 176.300 -0.229 0.000 0.965 139 R CA -0.316 55.568 56.100 -0.359 0.000 0.865 139 R CB 0.637 30.634 30.300 -0.505 0.000 1.174 139 R HN 0.895 nan 8.270 nan 0.000 0.455 140 D N 3.563 123.824 120.400 -0.230 0.000 2.751 140 D HA -0.210 4.430 4.640 0.000 0.000 0.233 140 D C 0.747 177.001 176.300 -0.076 0.000 1.149 140 D CA 1.921 55.843 54.000 -0.130 0.000 0.682 140 D CB -0.773 39.953 40.800 -0.123 0.000 1.068 140 D HN 1.088 nan 8.370 nan 0.000 0.429 141 G N -1.313 107.457 108.800 -0.050 0.000 2.258 141 G HA2 -0.154 3.806 3.960 0.000 0.000 0.233 141 G HA3 -0.154 3.806 3.960 0.000 0.000 0.233 141 G C 0.423 175.347 174.900 0.041 0.000 1.006 141 G CA 0.508 45.570 45.100 -0.062 0.000 0.620 141 G HN 1.177 nan 8.290 nan 0.000 0.511 142 A N 0.436 123.314 122.820 0.097 0.000 2.309 142 A HA 0.686 5.006 4.320 0.000 0.000 0.298 142 A C 0.292 178.016 177.584 0.233 0.000 1.165 142 A CA 0.314 52.442 52.037 0.150 0.000 0.821 142 A CB 0.650 19.664 19.000 0.023 0.000 1.102 142 A HN 0.542 nan 8.150 nan 0.000 0.500 143 E N 2.001 122.325 120.200 0.207 0.000 2.417 143 E HA 0.191 4.541 4.350 0.000 0.000 0.261 143 E C -0.674 175.852 176.600 -0.123 0.000 1.000 143 E CA 0.111 56.429 56.400 -0.137 0.000 0.919 143 E CB 0.224 29.859 29.700 -0.109 0.000 0.955 143 E HN 0.532 nan 8.360 nan 0.000 0.455 144 I N 4.289 124.768 120.570 -0.152 0.000 2.428 144 I HA 0.087 4.257 4.170 0.000 0.000 0.289 144 I C 0.134 176.210 176.117 -0.069 0.000 1.019 144 I CA -0.520 60.722 61.300 -0.097 0.000 1.351 144 I CB 1.210 39.197 38.000 -0.021 0.000 1.412 144 I HN 0.385 nan 8.210 nan 0.000 0.513 145 Q N 4.176 123.942 119.800 -0.058 0.000 2.333 145 Q HA 0.297 4.637 4.340 0.000 0.000 0.267 145 Q C -0.438 175.561 176.000 -0.002 0.000 1.012 145 Q CA -0.542 55.245 55.803 -0.027 0.000 0.824 145 Q CB 2.064 30.790 28.738 -0.019 0.000 1.290 145 Q HN 0.639 nan 8.270 nan 0.000 0.449 146 S N 1.709 117.407 115.700 -0.003 0.000 2.558 146 S HA 0.286 4.756 4.470 0.000 0.000 0.293 146 S C -0.009 174.616 174.600 0.040 0.000 1.292 146 S CA 0.486 58.693 58.200 0.012 0.000 1.063 146 S CB 0.104 63.297 63.200 -0.011 0.000 0.831 146 S HN 0.697 nan 8.310 nan 0.000 0.499 147 S N 4.212 119.956 115.700 0.073 0.000 2.757 147 S HA 0.422 4.892 4.470 0.000 0.000 0.285 147 S C 0.642 175.281 174.600 0.066 0.000 1.196 147 S CA -0.991 57.254 58.200 0.076 0.000 0.856 147 S CB 0.430 63.697 63.200 0.112 0.000 1.212 147 S HN 0.501 nan 8.310 nan 0.000 0.516 148 L N 0.677 121.934 121.223 0.056 0.000 2.156 148 L HA -0.013 4.328 4.340 0.000 0.000 0.208 148 L C 1.892 178.770 176.870 0.013 0.000 1.095 148 L CA 1.572 56.429 54.840 0.028 0.000 0.770 148 L CB -0.483 41.590 42.059 0.024 0.000 0.914 148 L HN 0.727 nan 8.230 nan 0.000 0.439 149 D N -0.393 120.044 120.400 0.062 0.000 2.106 149 D HA -0.072 4.569 4.640 0.000 0.000 0.203 149 D C 0.040 176.192 176.300 -0.245 0.000 0.977 149 D CA 1.185 55.175 54.000 -0.018 0.000 0.844 149 D CB 0.183 41.113 40.800 0.217 0.000 1.002 149 D HN 0.017 nan 8.370 nan 0.000 0.461 150 F N 1.144 121.101 119.950 0.012 0.000 2.359 150 F HA 0.331 4.858 4.527 0.000 0.000 0.370 150 F C 0.185 175.953 175.800 -0.054 0.000 1.077 150 F CA -0.747 57.248 58.000 -0.008 0.000 1.136 150 F CB 0.835 39.853 39.000 0.031 0.000 1.387 150 F HN -0.223 nan 8.300 nan 0.000 0.468 151 Q N 4.237 124.043 119.800 0.010 0.000 2.314 151 Q HA 0.481 4.821 4.340 0.000 0.000 0.257 151 Q C -0.823 175.119 176.000 -0.096 0.000 0.975 151 Q CA -0.240 55.546 55.803 -0.029 0.000 0.933 151 Q CB 0.773 29.487 28.738 -0.041 0.000 1.195 151 Q HN 0.633 nan 8.270 nan 0.000 0.426 152 I N 2.811 123.306 120.570 -0.125 0.000 2.331 152 I HA 0.269 4.439 4.170 0.000 0.000 0.292 152 I C -0.142 175.916 176.117 -0.099 0.000 0.998 152 I CA -0.366 60.794 61.300 -0.233 0.000 1.267 152 I CB 1.785 39.600 38.000 -0.308 0.000 1.386 152 I HN 0.486 nan 8.210 nan 0.000 0.476 153 S N 6.157 121.816 115.700 -0.069 0.000 2.536 153 S HA 0.424 4.894 4.470 0.000 0.000 0.287 153 S C -1.066 173.520 174.600 -0.022 0.000 1.101 153 S CA -0.578 57.605 58.200 -0.029 0.000 0.950 153 S CB 1.736 64.915 63.200 -0.035 0.000 1.056 153 S HN 0.669 nan 8.310 nan 0.000 0.481 154 Q N 2.477 122.227 119.800 -0.083 0.000 2.353 154 Q HA 0.513 4.853 4.340 0.000 0.000 0.268 154 Q C -1.644 174.225 176.000 -0.218 0.000 1.045 154 Q CA -0.581 55.059 55.803 -0.271 0.000 0.811 154 Q CB 1.339 29.807 28.738 -0.449 0.000 1.305 154 Q HN 0.569 nan 8.270 nan 0.000 0.447 155 E N 2.825 122.877 120.200 -0.247 0.000 2.621 155 E HA 0.332 4.683 4.350 0.000 0.000 0.263 155 E C 0.010 176.528 176.600 -0.136 0.000 1.033 155 E CA 0.500 56.810 56.400 -0.149 0.000 0.778 155 E CB 1.172 30.796 29.700 -0.127 0.000 1.426 155 E HN 0.983 nan 8.360 nan 0.000 0.394 156 G N 4.139 112.863 108.800 -0.126 0.000 2.523 156 G HA2 -0.345 3.615 3.960 0.000 0.000 0.271 156 G HA3 -0.345 3.615 3.960 0.000 0.000 0.271 156 G C 0.438 175.261 174.900 -0.128 0.000 1.146 156 G CA 0.390 45.442 45.100 -0.080 0.000 0.961 156 G HN 0.512 nan 8.290 nan 0.000 0.549 157 D N 0.486 120.866 120.400 -0.032 0.000 2.340 157 D HA 0.303 4.943 4.640 0.000 0.000 0.220 157 D C 1.079 177.453 176.300 0.123 0.000 1.039 157 D CA 0.293 54.335 54.000 0.069 0.000 0.866 157 D CB 0.203 41.046 40.800 0.071 0.000 0.913 157 D HN 0.559 nan 8.370 nan 0.000 0.523 158 L N 1.096 122.314 121.223 -0.010 0.000 2.265 158 L HA 0.361 4.701 4.340 0.000 0.000 0.288 158 L C -1.553 175.303 176.870 -0.024 0.000 1.058 158 L CA -0.731 54.144 54.840 0.058 0.000 0.809 158 L CB 0.402 42.475 42.059 0.024 0.000 1.179 158 L HN -0.168 nan 8.230 nan 0.000 0.429 159 Y N 2.663 123.060 120.300 0.161 0.000 2.468 159 Y HA 0.745 5.295 4.550 0.000 0.000 0.342 159 Y C 0.239 176.309 175.900 0.283 0.000 1.021 159 Y CA -0.578 57.670 58.100 0.247 0.000 1.079 159 Y CB 2.362 41.057 38.460 0.392 0.000 1.226 159 Y HN 0.601 nan 8.280 nan 0.000 0.460 160 S N 2.432 118.338 115.700 0.344 0.000 2.549 160 S HA 0.626 5.096 4.470 0.000 0.000 0.280 160 S C -1.964 172.627 174.600 -0.014 0.000 1.109 160 S CA -0.684 57.633 58.200 0.196 0.000 0.905 160 S CB 2.131 65.380 63.200 0.081 0.000 1.081 160 S HN 0.469 nan 8.310 nan 0.000 0.477 161 L N 2.967 124.182 121.223 -0.014 0.000 2.342 161 L HA 0.684 5.024 4.340 0.000 0.000 0.276 161 L C -1.450 175.372 176.870 -0.080 0.000 0.997 161 L CA -0.652 54.093 54.840 -0.159 0.000 0.838 161 L CB 1.230 43.231 42.059 -0.095 0.000 1.224 161 L HN 0.670 nan 8.230 nan 0.000 0.416 162 L N 6.424 127.588 121.223 -0.097 0.000 2.296 162 L HA 0.624 4.964 4.340 0.000 0.000 0.286 162 L C -1.014 175.761 176.870 -0.158 0.000 1.023 162 L CA 0.048 54.827 54.840 -0.102 0.000 0.812 162 L CB 1.154 43.167 42.059 -0.077 0.000 1.223 162 L HN 0.555 nan 8.230 nan 0.000 0.421 163 I N 6.398 126.847 120.570 -0.201 0.000 2.388 163 I HA 0.316 4.486 4.170 0.000 0.000 0.281 163 I C 1.294 177.290 176.117 -0.200 0.000 1.046 163 I CA -0.351 60.769 61.300 -0.300 0.000 1.187 163 I CB 1.511 39.282 38.000 -0.382 0.000 1.351 163 I HN 0.927 nan 8.210 nan 0.000 0.472 164 A N 5.327 128.052 122.820 -0.158 0.000 1.884 164 A HA -0.147 4.173 4.320 0.000 0.000 0.219 164 A C 0.911 178.436 177.584 -0.098 0.000 1.197 164 A CA 1.612 53.588 52.037 -0.101 0.000 0.637 164 A CB -0.111 18.848 19.000 -0.067 0.000 0.827 164 A HN 0.723 nan 8.150 nan 0.000 0.450 165 E N -1.143 118.998 120.200 -0.097 0.000 2.316 165 E HA 0.539 4.890 4.350 0.000 0.000 0.254 165 E C -1.046 175.454 176.600 -0.168 0.000 0.902 165 E CA -0.385 55.951 56.400 -0.106 0.000 0.801 165 E CB 1.733 31.465 29.700 0.054 0.000 1.270 165 E HN 0.486 nan 8.360 nan 0.000 0.414 166 A N 3.434 126.076 122.820 -0.296 0.000 2.331 166 A HA 0.603 4.924 4.320 0.000 0.000 0.283 166 A C -1.246 176.040 177.584 -0.495 0.000 1.142 166 A CA -0.012 51.866 52.037 -0.265 0.000 0.812 166 A CB 0.271 19.153 19.000 -0.197 0.000 1.074 166 A HN 0.568 nan 8.150 nan 0.000 0.497 167 Y N 1.314 121.610 120.300 -0.008 0.000 2.605 167 Y HA 0.422 4.972 4.550 0.000 0.000 0.343 167 Y C -1.696 174.230 175.900 0.044 0.000 1.036 167 Y CA -1.810 56.300 58.100 0.017 0.000 1.065 167 Y CB 1.787 40.259 38.460 0.020 0.000 1.288 167 Y HN 0.482 nan 8.280 nan 0.000 0.481 168 P HA -0.209 nan 4.420 nan 0.000 0.217 168 P C 0.568 177.958 177.300 0.150 0.000 1.151 168 P CA 1.897 65.079 63.100 0.136 0.000 0.849 168 P CB 0.315 32.087 31.700 0.119 0.000 0.787 169 E N -0.845 119.462 120.200 0.178 0.000 2.331 169 E HA -0.154 4.196 4.350 0.000 0.000 0.199 169 E C 1.203 177.931 176.600 0.215 0.000 1.008 169 E CA 1.044 57.543 56.400 0.165 0.000 0.843 169 E CB -0.777 29.016 29.700 0.156 0.000 0.761 169 E HN 0.416 nan 8.360 nan 0.000 0.507 170 D N -0.298 120.257 120.400 0.258 0.000 2.360 170 D HA 0.067 4.707 4.640 0.000 0.000 0.210 170 D C 0.030 176.549 176.300 0.366 0.000 1.047 170 D CA 0.141 54.365 54.000 0.374 0.000 0.854 170 D CB 0.155 41.154 40.800 0.332 0.000 0.936 170 D HN -0.054 nan 8.370 nan 0.000 0.514 171 S N 0.364 116.206 115.700 0.236 0.000 2.563 171 S HA 0.435 4.906 4.470 0.000 0.000 0.284 171 S C 0.799 175.525 174.600 0.210 0.000 1.331 171 S CA 0.290 58.617 58.200 0.212 0.000 1.047 171 S CB 1.229 64.506 63.200 0.128 0.000 0.859 171 S HN 0.452 nan 8.310 nan 0.000 0.514 172 G N 1.078 110.015 108.800 0.227 0.000 2.327 172 G HA2 0.353 4.313 3.960 0.000 0.000 0.291 172 G HA3 0.353 4.313 3.960 0.000 0.000 0.291 172 G C -1.408 173.558 174.900 0.110 0.000 1.290 172 G CA -0.907 44.244 45.100 0.085 0.000 0.857 172 G HN 0.572 nan 8.290 nan 0.000 0.520 173 T N 1.359 115.892 114.554 -0.034 0.000 2.738 173 T HA 0.575 4.925 4.350 0.000 0.000 0.298 173 T C -0.998 173.661 174.700 -0.068 0.000 0.962 173 T CA 0.203 62.313 62.100 0.017 0.000 0.972 173 T CB 0.265 69.124 68.868 -0.015 0.000 0.928 173 T HN 0.332 nan 8.240 nan 0.000 0.474 174 Y N 1.908 122.250 120.300 0.070 0.000 2.387 174 Y HA 0.595 5.145 4.550 0.000 0.000 0.330 174 Y C 0.930 176.868 175.900 0.063 0.000 1.133 174 Y CA -0.651 57.511 58.100 0.103 0.000 1.152 174 Y CB 1.613 40.160 38.460 0.145 0.000 1.215 174 Y HN 0.713 nan 8.280 nan 0.000 0.466 175 S N 0.144 115.973 115.700 0.214 0.000 2.596 175 S HA 0.861 5.331 4.470 0.000 0.000 0.270 175 S C -1.839 172.794 174.600 0.056 0.000 1.155 175 S CA -0.905 57.348 58.200 0.088 0.000 0.827 175 S CB 1.510 64.732 63.200 0.037 0.000 1.130 175 S HN 0.330 nan 8.310 nan 0.000 0.467 176 V N 1.800 121.659 119.914 -0.092 0.000 2.588 176 V HA 0.637 4.758 4.120 0.000 0.000 0.304 176 V C -0.847 175.275 176.094 0.046 0.000 1.042 176 V CA -0.643 61.545 62.300 -0.186 0.000 0.877 176 V CB 1.731 33.307 31.823 -0.413 0.000 0.996 176 V HN 0.979 nan 8.190 nan 0.000 0.425 177 N N 2.661 121.439 118.700 0.130 0.000 2.372 177 N HA 0.737 5.478 4.740 0.000 0.000 0.285 177 N C -0.654 174.909 175.510 0.088 0.000 1.008 177 N CA -0.150 53.006 53.050 0.176 0.000 0.880 177 N CB 1.881 40.498 38.487 0.216 0.000 1.239 177 N HN 0.957 nan 8.380 nan 0.000 0.484 178 A N 2.328 125.184 122.820 0.060 0.000 2.318 178 A HA 0.763 5.083 4.320 0.000 0.000 0.324 178 A C -0.712 176.830 177.584 -0.070 0.000 1.170 178 A CA -0.391 51.578 52.037 -0.114 0.000 0.810 178 A CB 0.818 19.598 19.000 -0.367 0.000 1.198 178 A HN 0.594 nan 8.150 nan 0.000 0.484 179 T N 2.325 116.842 114.554 -0.061 0.000 2.912 179 T HA 0.659 5.009 4.350 0.000 0.000 0.299 179 T C -0.681 173.998 174.700 -0.034 0.000 1.052 179 T CA -0.727 61.353 62.100 -0.033 0.000 0.996 179 T CB 1.604 70.469 68.868 -0.004 0.000 1.070 179 T HN 1.000 nan 8.240 nan 0.000 0.465 180 N N -0.836 117.847 118.700 -0.029 0.000 2.972 180 N HA 0.311 5.052 4.740 0.000 0.000 0.262 180 N C 1.011 176.512 175.510 -0.016 0.000 1.478 180 N CA -0.402 52.634 53.050 -0.023 0.000 0.841 180 N CB 0.315 38.784 38.487 -0.031 0.000 1.512 180 N HN 0.395 nan 8.380 nan 0.000 0.548 181 S N -1.352 114.340 115.700 -0.013 0.000 2.442 181 S HA -0.143 4.327 4.470 0.000 0.000 0.236 181 S C 1.528 176.122 174.600 -0.011 0.000 1.007 181 S CA 1.427 59.621 58.200 -0.010 0.000 0.965 181 S CB -1.014 62.181 63.200 -0.009 0.000 0.773 181 S HN 0.800 nan 8.310 nan 0.000 0.504 182 V N -2.649 117.257 119.914 -0.014 0.000 3.590 182 V HA 0.697 4.817 4.120 0.000 0.000 0.265 182 V C 0.881 176.967 176.094 -0.012 0.000 1.239 182 V CA 0.273 62.565 62.300 -0.012 0.000 1.117 182 V CB -0.438 31.377 31.823 -0.014 0.000 0.818 182 V HN 0.688 nan 8.190 nan 0.000 0.451 183 G N -0.230 108.561 108.800 -0.015 0.000 2.430 183 G HA2 0.606 4.566 3.960 0.000 0.000 0.300 183 G HA3 0.606 4.566 3.960 0.000 0.000 0.300 183 G C -1.763 173.128 174.900 -0.015 0.000 1.330 183 G CA -1.055 44.037 45.100 -0.013 0.000 0.813 183 G HN 0.173 nan 8.290 nan 0.000 0.487 184 R N -0.925 119.571 120.500 -0.006 0.000 2.771 184 R HA 0.842 5.183 4.340 0.000 0.000 0.274 184 R C -0.999 175.316 176.300 0.025 0.000 0.987 184 R CA -0.598 55.504 56.100 0.003 0.000 0.908 184 R CB 2.216 32.522 30.300 0.009 0.000 1.213 184 R HN 1.217 nan 8.270 nan 0.000 0.468 185 A N 0.835 123.693 122.820 0.063 0.000 2.520 185 A HA 0.713 5.034 4.320 0.000 0.000 0.298 185 A C -1.027 176.765 177.584 0.347 0.000 1.051 185 A CA -0.518 51.630 52.037 0.185 0.000 0.690 185 A CB 2.189 21.272 19.000 0.137 0.000 1.281 185 A HN 0.516 nan 8.150 nan 0.000 0.402 186 T N 0.894 115.615 114.554 0.279 0.000 2.900 186 T HA 0.723 5.073 4.350 0.000 0.000 0.295 186 T C -0.605 173.965 174.700 -0.216 0.000 1.044 186 T CA -0.452 61.701 62.100 0.089 0.000 0.995 186 T CB 1.668 70.536 68.868 0.001 0.000 1.072 186 T HN 0.934 nan 8.240 nan 0.000 0.473 187 S N 1.328 116.746 115.700 -0.471 0.000 2.571 187 S HA 0.726 5.196 4.470 0.000 0.000 0.284 187 S C -0.952 173.472 174.600 -0.293 0.000 1.128 187 S CA -0.472 57.369 58.200 -0.599 0.000 0.970 187 S CB 1.041 63.524 63.200 -1.195 0.000 1.039 187 S HN 0.684 nan 8.310 nan 0.000 0.485 188 T N 3.175 117.622 114.554 -0.178 0.000 2.907 188 T HA 0.903 5.254 4.350 0.000 0.000 0.292 188 T C -0.760 173.918 174.700 -0.036 0.000 1.043 188 T CA -0.552 61.503 62.100 -0.074 0.000 1.003 188 T CB 1.664 70.502 68.868 -0.050 0.000 1.084 188 T HN 0.988 nan 8.240 nan 0.000 0.483 189 A N 1.570 124.410 122.820 0.032 0.000 2.594 189 A HA 0.777 5.097 4.320 0.000 0.000 0.295 189 A C -1.469 176.184 177.584 0.114 0.000 1.071 189 A CA -0.775 51.293 52.037 0.052 0.000 0.685 189 A CB 1.776 20.801 19.000 0.043 0.000 1.285 189 A HN 0.658 nan 8.150 nan 0.000 0.405 190 E N 0.376 120.631 120.200 0.091 0.000 2.151 190 E HA 0.559 4.909 4.350 0.000 0.000 0.275 190 E C -1.592 175.081 176.600 0.121 0.000 0.936 190 E CA -0.358 56.112 56.400 0.117 0.000 0.777 190 E CB 1.376 31.117 29.700 0.069 0.000 1.108 190 E HN 0.653 nan 8.360 nan 0.000 0.401 191 L N 5.928 127.269 121.223 0.196 0.000 2.277 191 L HA 0.442 4.782 4.340 0.000 0.000 0.284 191 L C -1.819 175.129 176.870 0.130 0.000 1.028 191 L CA -0.624 54.296 54.840 0.133 0.000 0.835 191 L CB 0.733 42.861 42.059 0.115 0.000 1.215 191 L HN 0.516 nan 8.230 nan 0.000 0.425 192 L N 6.376 127.641 121.223 0.070 0.000 2.280 192 L HA 0.526 4.866 4.340 0.000 0.000 0.287 192 L C -0.600 176.291 176.870 0.034 0.000 1.023 192 L CA -0.199 54.676 54.840 0.058 0.000 0.819 192 L CB 1.759 43.842 42.059 0.040 0.000 1.212 192 L HN 0.330 nan 8.230 nan 0.000 0.420 193 V N 4.761 124.700 119.914 0.041 0.000 2.350 193 V HA 0.427 4.547 4.120 0.000 0.000 0.285 193 V C 0.165 176.272 176.094 0.021 0.000 1.014 193 V CA -0.764 61.545 62.300 0.014 0.000 0.831 193 V CB 1.280 33.110 31.823 0.011 0.000 1.000 193 V HN 0.830 nan 8.190 nan 0.000 0.433 194 Q N 0.000 119.804 119.800 0.007 0.000 2.315 194 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 194 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 194 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481