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 1zm1_1_A DATA FIRST_RESID 4 DATA SEQUENCE AKDFSGAELY TLEEVQYGKF EARXKXAAAS GTVSSXFLYQ NGSEIADGRP DATA SEQUENCE WVEVDIEVLG KNPGSFQSNI ITGKAGAQKT SEKHHAVSPA ADQAFHTYGL DATA SEQUENCE EWTPNYVRWT VDGQEVRKTE GGQVSNLTGT QGLRFNLWSS ESAAWVGQFD DATA SEQUENCE ESKLPLFQFI NWVKVYKYTP GQGEGGSDFT LDWTDNFDTF DGSRWGKGDW DATA SEQUENCE TFDGNRVDLT DKNIYSRDGX LILALTRKGQ ESFNGQVPRD D 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.567 177.584 -0.028 0.000 1.274 4 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 4 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 5 K N 0.960 121.341 120.400 -0.030 0.000 2.090 5 K HA 0.390 4.711 4.320 0.002 0.000 0.250 5 K C -0.621 175.930 176.600 -0.081 0.000 1.004 5 K CA -0.424 55.845 56.287 -0.031 0.000 0.919 5 K CB 0.662 33.158 32.500 -0.006 0.000 1.045 5 K HN 0.062 nan 8.250 nan 0.000 0.471 6 D N 0.535 120.846 120.400 -0.148 0.000 2.363 6 D HA 0.045 4.686 4.640 0.002 0.000 0.226 6 D C -0.361 175.492 176.300 -0.745 0.000 1.020 6 D CA 0.934 54.673 54.000 -0.435 0.000 0.892 6 D CB -0.021 40.431 40.800 -0.579 0.000 0.900 6 D HN 0.222 nan 8.370 nan 0.000 0.531 7 F N -0.524 119.428 119.950 0.004 0.000 2.603 7 F HA 0.358 4.886 4.527 0.002 0.000 0.317 7 F C 0.207 175.990 175.800 -0.029 0.000 1.066 7 F CA -0.999 57.006 58.000 0.010 0.000 0.941 7 F CB 1.781 40.803 39.000 0.036 0.000 1.291 7 F HN -0.498 nan 8.300 nan 0.000 0.472 8 S N 0.569 116.374 115.700 0.175 0.000 2.498 8 S HA 0.721 5.192 4.470 0.002 0.000 0.317 8 S C 0.094 174.705 174.600 0.018 0.000 1.090 8 S CA -0.734 57.499 58.200 0.054 0.000 1.089 8 S CB 1.367 64.584 63.200 0.027 0.000 0.997 8 S HN 0.915 nan 8.310 nan 0.000 0.470 9 G N 1.506 110.289 108.800 -0.028 0.000 3.107 9 G HA2 0.898 4.859 3.960 0.002 0.000 0.232 9 G HA3 0.898 4.859 3.960 0.002 0.000 0.232 9 G C -1.111 173.728 174.900 -0.101 0.000 1.339 9 G CA -0.674 44.395 45.100 -0.051 0.000 1.033 9 G HN 0.965 nan 8.290 nan 0.000 0.567 10 A N -1.077 121.684 122.820 -0.098 0.000 2.606 10 A HA 0.792 5.113 4.320 0.002 0.000 0.293 10 A C -1.304 176.230 177.584 -0.082 0.000 1.082 10 A CA -0.435 51.519 52.037 -0.138 0.000 0.685 10 A CB 1.953 20.845 19.000 -0.180 0.000 1.284 10 A HN 0.798 nan 8.150 nan 0.000 0.408 11 E N 0.619 120.759 120.200 -0.100 0.000 2.287 11 E HA 0.518 4.869 4.350 0.002 0.000 0.274 11 E C -2.117 174.573 176.600 0.150 0.000 0.896 11 E CA -0.562 55.857 56.400 0.032 0.000 0.788 11 E CB 1.606 31.281 29.700 -0.041 0.000 1.244 11 E HN 0.710 nan 8.360 nan 0.000 0.408 12 L N 5.625 126.988 121.223 0.234 0.000 2.309 12 L HA 0.632 4.973 4.340 0.002 0.000 0.282 12 L C -1.619 175.588 176.870 0.563 0.000 1.036 12 L CA -0.400 54.620 54.840 0.299 0.000 0.806 12 L CB 0.869 42.967 42.059 0.065 0.000 1.220 12 L HN 0.554 nan 8.230 nan 0.000 0.429 13 Y N 0.473 121.096 120.300 0.537 0.000 2.552 13 Y HA 0.621 5.172 4.550 0.002 0.000 0.337 13 Y C -0.502 175.752 175.900 0.590 0.000 1.094 13 Y CA -1.066 57.352 58.100 0.529 0.000 1.028 13 Y CB 0.202 38.859 38.460 0.328 0.000 1.321 13 Y HN 0.706 nan 8.280 nan 0.000 0.456 14 T N 1.363 116.185 114.554 0.446 0.000 2.916 14 T HA 0.234 4.585 4.350 0.002 0.000 0.303 14 T C 1.023 175.784 174.700 0.101 0.000 1.025 14 T CA -0.534 61.568 62.100 0.003 0.000 1.142 14 T CB 0.754 69.604 68.868 -0.031 0.000 0.947 14 T HN 0.852 nan 8.240 nan 0.000 0.544 15 L N 0.777 121.961 121.223 -0.065 0.000 2.083 15 L HA 0.016 4.357 4.340 0.002 0.000 0.209 15 L C 1.476 178.387 176.870 0.068 0.000 1.083 15 L CA 1.341 56.203 54.840 0.037 0.000 0.752 15 L CB -0.380 41.647 42.059 -0.054 0.000 0.899 15 L HN 0.753 nan 8.230 nan 0.000 0.433 16 E N -0.391 119.809 120.200 -0.001 0.000 2.227 16 E HA 0.366 4.717 4.350 0.002 0.000 0.268 16 E C -0.633 176.010 176.600 0.071 0.000 0.990 16 E CA -0.504 55.909 56.400 0.022 0.000 0.856 16 E CB 1.536 31.222 29.700 -0.024 0.000 1.159 16 E HN 0.138 nan 8.360 nan 0.000 0.401 17 E N 0.429 120.674 120.200 0.076 0.000 2.264 17 E HA 0.608 4.959 4.350 0.002 0.000 0.260 17 E C -1.275 175.403 176.600 0.131 0.000 0.961 17 E CA -0.874 55.588 56.400 0.104 0.000 0.834 17 E CB 2.602 32.341 29.700 0.065 0.000 1.230 17 E HN 0.087 nan 8.360 nan 0.000 0.412 18 V N 0.442 120.477 119.914 0.201 0.000 3.159 18 V HA 0.226 4.347 4.120 0.002 0.000 0.308 18 V C -1.674 174.525 176.094 0.175 0.000 1.190 18 V CA -0.559 61.857 62.300 0.194 0.000 1.037 18 V CB 2.287 34.281 31.823 0.285 0.000 1.060 18 V HN 0.645 nan 8.190 nan 0.000 0.437 19 Q N 3.480 123.233 119.800 -0.080 0.000 2.368 19 Q HA 0.561 4.902 4.340 0.002 0.000 0.256 19 Q C -1.558 173.978 176.000 -0.774 0.000 0.980 19 Q CA -0.249 55.204 55.803 -0.584 0.000 0.887 19 Q CB 0.601 28.942 28.738 -0.662 0.000 1.221 19 Q HN 0.785 nan 8.270 nan 0.000 0.458 20 Y N 0.440 120.003 120.300 -1.229 0.000 2.505 20 Y HA -0.260 4.291 4.550 0.002 0.000 0.021 20 Y C 0.452 176.311 175.900 -0.068 0.000 1.700 20 Y CA 0.108 57.649 58.100 -0.932 0.000 1.420 20 Y CB -0.979 36.987 38.460 -0.823 0.000 2.065 20 Y HN 0.926 nan 8.280 nan 0.000 0.254 21 G N 0.796 109.764 108.800 0.280 0.000 2.368 21 G HA2 0.348 4.309 3.960 0.002 0.000 0.302 21 G HA3 0.348 4.309 3.960 0.002 0.000 0.302 21 G C -2.171 172.494 174.900 -0.392 0.000 1.329 21 G CA -0.549 44.594 45.100 0.072 0.000 0.935 21 G HN 0.689 nan 8.290 nan 0.000 0.590 22 K N -0.396 119.463 120.400 -0.902 0.000 2.324 22 K HA 0.777 5.098 4.320 0.002 0.000 0.253 22 K C -1.522 174.525 176.600 -0.921 0.000 0.932 22 K CA -0.845 54.782 56.287 -1.099 0.000 0.799 22 K CB 1.101 32.669 32.500 -1.553 0.000 1.154 22 K HN 0.346 nan 8.250 nan 0.000 0.425 23 F N 2.000 121.917 119.950 -0.055 0.000 2.518 23 F HA 0.424 4.952 4.527 0.002 0.000 0.323 23 F C -0.268 175.610 175.800 0.131 0.000 1.129 23 F CA -0.740 57.315 58.000 0.092 0.000 0.920 23 F CB 2.027 41.076 39.000 0.082 0.000 1.160 23 F HN 0.400 nan 8.300 nan 0.000 0.440 24 E N 1.571 122.011 120.200 0.399 0.000 2.288 24 E HA 0.863 5.215 4.350 0.002 0.000 0.268 24 E C -1.300 175.545 176.600 0.409 0.000 0.885 24 E CA -1.412 55.221 56.400 0.388 0.000 0.767 24 E CB 2.818 32.805 29.700 0.479 0.000 1.220 24 E HN 0.674 nan 8.360 nan 0.000 0.427 25 A N 2.174 125.151 122.820 0.261 0.000 2.459 25 A HA 0.613 4.934 4.320 0.002 0.000 0.296 25 A C -0.834 176.645 177.584 -0.174 0.000 1.039 25 A CA -0.693 51.410 52.037 0.111 0.000 0.698 25 A CB 1.510 20.728 19.000 0.363 0.000 1.261 25 A HN 0.528 nan 8.150 nan 0.000 0.405 31 A N 0.424 123.203 122.820 -0.068 0.000 2.520 31 A HA 1.144 5.465 4.320 0.002 0.000 0.298 31 A C -0.421 177.115 177.584 -0.080 0.000 1.051 31 A CA 0.124 52.111 52.037 -0.084 0.000 0.690 31 A CB 1.272 20.236 19.000 -0.059 0.000 1.281 31 A HN 2.795 nan 8.150 nan 0.000 0.402 32 A N 0.452 123.211 122.820 -0.101 0.000 2.586 32 A HA 0.671 4.992 4.320 0.002 0.000 0.296 32 A C -0.120 177.402 177.584 -0.104 0.000 1.040 32 A CA 0.249 52.227 52.037 -0.098 0.000 0.701 32 A CB 0.356 19.292 19.000 -0.106 0.000 1.277 32 A HN 2.136 nan 8.150 nan 0.000 0.413 33 S N 0.269 115.909 115.700 -0.100 0.000 2.626 33 S HA 0.396 4.867 4.470 0.002 0.000 0.303 33 S C 1.591 176.167 174.600 -0.039 0.000 1.256 33 S CA 2.207 60.352 58.200 -0.092 0.000 1.069 33 S CB -0.145 63.006 63.200 -0.082 0.000 0.807 33 S HN 2.680 nan 8.310 nan 0.000 0.500 34 G N 2.996 111.743 108.800 -0.089 0.000 2.194 34 G HA2 -0.244 3.717 3.960 0.002 0.000 0.236 34 G HA3 -0.244 3.717 3.960 0.002 0.000 0.236 34 G C 0.269 175.019 174.900 -0.250 0.000 0.987 34 G CA 0.512 45.566 45.100 -0.076 0.000 0.635 34 G HN 1.399 nan 8.290 nan 0.000 0.520 35 T N -1.874 112.520 114.554 -0.266 0.000 2.912 35 T HA 0.749 5.101 4.350 0.002 0.000 0.280 35 T C -0.334 173.999 174.700 -0.611 0.000 0.989 35 T CA -0.279 61.578 62.100 -0.406 0.000 0.995 35 T CB 2.750 71.476 68.868 -0.237 0.000 1.077 35 T HN 0.956 nan 8.240 nan 0.000 0.531 36 V N 1.320 120.789 119.914 -0.742 0.000 2.569 36 V HA 0.612 4.733 4.120 0.002 0.000 0.301 36 V C -0.315 175.517 176.094 -0.436 0.000 1.044 36 V CA -0.823 61.012 62.300 -0.774 0.000 0.874 36 V CB 1.640 32.641 31.823 -1.369 0.000 1.002 36 V HN 1.075 nan 8.190 nan 0.000 0.424 37 S N 3.436 118.992 115.700 -0.240 0.000 2.498 37 S HA 0.845 5.316 4.470 0.002 0.000 0.317 37 S C -0.202 174.380 174.600 -0.030 0.000 1.090 37 S CA -0.056 58.081 58.200 -0.106 0.000 1.089 37 S CB 1.159 64.287 63.200 -0.119 0.000 0.997 37 S HN 1.135 nan 8.310 nan 0.000 0.470 41 L N 2.491 123.645 121.223 -0.114 0.000 2.325 41 L HA 0.604 4.945 4.340 0.002 0.000 0.279 41 L C -1.388 175.503 176.870 0.035 0.000 1.054 41 L CA -0.938 53.741 54.840 -0.270 0.000 0.804 41 L CB 1.629 43.409 42.059 -0.466 0.000 1.200 41 L HN 0.761 nan 8.230 nan 0.000 0.436 42 Y N 2.103 122.304 120.300 -0.166 0.000 2.401 42 Y HA 0.196 4.747 4.550 0.002 0.000 0.330 42 Y C -0.543 175.278 175.900 -0.132 0.000 1.071 42 Y CA -0.842 57.223 58.100 -0.058 0.000 1.049 42 Y CB 1.710 40.229 38.460 0.098 0.000 1.239 42 Y HN 0.545 nan 8.280 nan 0.000 0.437 43 Q N 6.085 125.475 119.800 -0.683 0.000 2.361 43 Q HA 0.194 4.535 4.340 0.002 0.000 0.250 43 Q C -0.411 175.058 176.000 -0.886 0.000 1.023 43 Q CA -0.202 55.255 55.803 -0.576 0.000 0.915 43 Q CB 0.316 28.788 28.738 -0.443 0.000 1.238 43 Q HN 0.787 nan 8.270 nan 0.000 0.451 44 N N 2.858 121.268 118.700 -0.483 0.000 2.412 44 N HA -0.003 4.738 4.740 0.002 0.000 0.258 44 N C 0.473 175.756 175.510 -0.378 0.000 1.236 44 N CA 1.167 54.012 53.050 -0.343 0.000 0.882 44 N CB 0.234 38.636 38.487 -0.140 0.000 1.066 44 N HN 0.971 nan 8.380 nan 0.000 0.465 45 G N 1.526 110.097 108.800 -0.382 0.000 2.218 45 G HA2 -0.252 3.709 3.960 0.002 0.000 0.216 45 G HA3 -0.252 3.709 3.960 0.002 0.000 0.216 45 G C 0.945 175.578 174.900 -0.446 0.000 0.994 45 G CA 0.227 45.125 45.100 -0.337 0.000 0.637 45 G HN 0.572 nan 8.290 nan 0.000 0.505 46 S N 1.230 116.491 115.700 -0.731 0.000 2.420 46 S HA -0.122 4.349 4.470 0.002 0.000 0.237 46 S C 2.102 176.087 174.600 -1.026 0.000 1.023 46 S CA 1.811 59.412 58.200 -0.999 0.000 0.991 46 S CB -0.190 61.945 63.200 -1.776 0.000 0.792 46 S HN 0.859 nan 8.310 nan 0.000 0.488 47 E N 1.124 120.848 120.200 -0.793 0.000 2.427 47 E HA -0.053 4.298 4.350 0.002 0.000 0.196 47 E C 0.258 176.756 176.600 -0.170 0.000 1.028 47 E CA 0.249 56.378 56.400 -0.452 0.000 0.864 47 E CB -0.343 29.199 29.700 -0.263 0.000 0.813 47 E HN 0.316 nan 8.360 nan 0.000 0.514 48 I N 2.243 122.696 120.570 -0.196 0.000 2.556 48 I HA 0.070 4.241 4.170 0.002 0.000 0.284 48 I C 0.738 176.826 176.117 -0.047 0.000 1.114 48 I CA -0.450 60.786 61.300 -0.106 0.000 1.418 48 I CB 0.640 38.568 38.000 -0.119 0.000 1.394 48 I HN 0.019 nan 8.210 nan 0.000 0.552 49 A N 5.171 127.985 122.820 -0.011 0.000 3.105 49 A HA 0.179 4.500 4.320 0.002 0.000 0.272 49 A C 0.679 178.264 177.584 0.002 0.000 1.466 49 A CA -0.374 51.673 52.037 0.016 0.000 1.101 49 A CB -0.921 18.096 19.000 0.030 0.000 1.065 49 A HN 0.731 nan 8.150 nan 0.000 0.643 50 D N -1.842 118.551 120.400 -0.013 0.000 2.368 50 D HA 0.291 4.932 4.640 0.002 0.000 0.218 50 D C 1.045 177.340 176.300 -0.009 0.000 1.112 50 D CA 0.507 54.498 54.000 -0.014 0.000 0.834 50 D CB -0.133 40.651 40.800 -0.026 0.000 0.953 50 D HN 0.658 nan 8.370 nan 0.000 0.505 51 G N 1.171 109.971 108.800 0.000 0.000 2.195 51 G HA2 -0.296 3.665 3.960 0.002 0.000 0.224 51 G HA3 -0.296 3.665 3.960 0.002 0.000 0.224 51 G C 0.403 175.305 174.900 0.003 0.000 0.990 51 G CA -0.036 45.067 45.100 0.005 0.000 0.639 51 G HN 0.720 nan 8.290 nan 0.000 0.514 52 R N 1.313 121.806 120.500 -0.012 0.000 2.738 52 R HA 0.545 4.886 4.340 0.002 0.000 0.268 52 R C -1.953 174.346 176.300 -0.002 0.000 1.062 52 R CA -0.626 55.459 56.100 -0.024 0.000 1.158 52 R CB 0.293 30.556 30.300 -0.062 0.000 1.046 52 R HN 0.243 nan 8.270 nan 0.000 0.493 53 P HA 0.020 nan 4.420 nan 0.000 0.277 53 P C -1.116 176.218 177.300 0.056 0.000 1.271 53 P CA -0.454 62.674 63.100 0.046 0.000 0.795 53 P CB 0.545 32.266 31.700 0.035 0.000 1.101 54 W N 1.309 122.561 121.300 -0.080 0.000 2.475 54 W HA 0.443 5.104 4.660 0.001 0.000 0.317 54 W C -1.936 174.513 176.519 -0.117 0.000 1.046 54 W CA -0.515 56.765 57.345 -0.108 0.000 1.215 54 W CB 1.581 30.995 29.460 -0.077 0.000 1.335 54 W HN -0.026 nan 8.180 nan 0.000 0.471 55 V N 5.832 125.752 119.914 0.010 0.000 2.409 55 V HA 0.361 4.482 4.120 0.002 0.000 0.290 55 V C -0.556 175.520 176.094 -0.031 0.000 1.017 55 V CA -0.617 61.677 62.300 -0.010 0.000 0.841 55 V CB 1.532 33.272 31.823 -0.139 0.000 1.003 55 V HN 0.553 nan 8.190 nan 0.000 0.426 56 E N 3.637 123.916 120.200 0.131 0.000 2.375 56 E HA 0.723 5.074 4.350 0.002 0.000 0.280 56 E C -2.258 174.401 176.600 0.098 0.000 0.972 56 E CA -0.504 56.009 56.400 0.188 0.000 0.782 56 E CB 2.807 32.833 29.700 0.543 0.000 1.229 56 E HN 0.368 nan 8.360 nan 0.000 0.439 57 V N 3.442 123.398 119.914 0.071 0.000 2.577 57 V HA 0.470 4.591 4.120 0.002 0.000 0.303 57 V C -0.935 175.274 176.094 0.193 0.000 1.042 57 V CA -0.800 61.545 62.300 0.075 0.000 0.872 57 V CB 1.914 33.638 31.823 -0.165 0.000 0.998 57 V HN 0.653 nan 8.190 nan 0.000 0.423 58 D N 3.893 124.490 120.400 0.328 0.000 2.477 58 D HA 0.682 5.323 4.640 0.002 0.000 0.234 58 D C -0.885 175.726 176.300 0.518 0.000 1.048 58 D CA -0.374 53.834 54.000 0.346 0.000 0.959 58 D CB 3.292 44.225 40.800 0.222 0.000 1.408 58 D HN 0.314 nan 8.370 nan 0.000 0.496 59 I N 1.076 121.867 120.570 0.367 0.000 2.529 59 I HA 0.168 4.339 4.170 0.002 0.000 0.284 59 I C -0.921 175.319 176.117 0.204 0.000 1.088 59 I CA -0.320 61.182 61.300 0.337 0.000 1.062 59 I CB 1.836 39.858 38.000 0.036 0.000 1.218 59 I HN 0.102 nan 8.210 nan 0.000 0.442 60 E N 5.388 125.752 120.200 0.273 0.000 2.260 60 E HA 0.388 4.739 4.350 0.002 0.000 0.266 60 E C -1.216 175.453 176.600 0.115 0.000 0.887 60 E CA -0.677 55.808 56.400 0.143 0.000 0.777 60 E CB 3.221 33.016 29.700 0.159 0.000 1.205 60 E HN 0.178 nan 8.360 nan 0.000 0.414 61 V N 5.053 124.972 119.914 0.007 0.000 2.368 61 V HA 0.164 4.285 4.120 0.002 0.000 0.266 61 V C 0.021 176.027 176.094 -0.148 0.000 1.045 61 V CA -0.381 61.915 62.300 -0.007 0.000 0.899 61 V CB 0.150 31.958 31.823 -0.024 0.000 1.006 61 V HN 0.547 nan 8.190 nan 0.000 0.470 62 L N 4.887 126.004 121.223 -0.176 0.000 2.369 62 L HA 0.309 4.650 4.340 0.002 0.000 0.279 62 L C 1.889 178.600 176.870 -0.265 0.000 1.108 62 L CA 0.076 54.700 54.840 -0.360 0.000 0.852 62 L CB 0.439 42.253 42.059 -0.408 0.000 1.169 62 L HN 0.748 nan 8.230 nan 0.000 0.452 63 G N 3.807 112.429 108.800 -0.296 0.000 2.597 63 G HA2 -0.353 3.608 3.960 0.002 0.000 0.222 63 G HA3 -0.353 3.608 3.960 0.002 0.000 0.222 63 G C 1.446 176.255 174.900 -0.152 0.000 1.135 63 G CA 1.331 46.310 45.100 -0.202 0.000 0.759 63 G HN 0.879 nan 8.290 nan 0.000 0.595 64 K N -0.636 119.663 120.400 -0.169 0.000 2.504 64 K HA 0.031 4.352 4.320 0.002 0.000 0.195 64 K C 0.670 177.208 176.600 -0.104 0.000 1.036 64 K CA 0.856 57.068 56.287 -0.125 0.000 0.984 64 K CB 0.160 32.584 32.500 -0.126 0.000 0.788 64 K HN 0.217 nan 8.250 nan 0.000 0.488 65 N N 0.818 119.455 118.700 -0.106 0.000 2.725 65 N HA 0.175 4.916 4.740 0.002 0.000 0.248 65 N C -2.567 172.920 175.510 -0.038 0.000 1.402 65 N CA -1.229 51.777 53.050 -0.074 0.000 0.766 65 N CB 1.818 40.248 38.487 -0.095 0.000 1.223 65 N HN -0.058 nan 8.380 nan 0.000 0.515 66 P HA 0.093 nan 4.420 nan 0.000 0.242 66 P C 1.255 178.588 177.300 0.055 0.000 1.197 66 P CA 0.490 63.600 63.100 0.017 0.000 0.765 66 P CB 0.188 31.894 31.700 0.010 0.000 0.936 67 G N -0.716 108.105 108.800 0.035 0.000 2.744 67 G HA2 0.061 4.022 3.960 0.002 0.000 0.211 67 G HA3 0.061 4.022 3.960 0.002 0.000 0.211 67 G C 0.386 175.325 174.900 0.065 0.000 1.143 67 G CA 0.422 45.550 45.100 0.047 0.000 0.788 67 G HN 0.467 nan 8.290 nan 0.000 0.534 68 S N -0.971 114.776 115.700 0.079 0.000 2.656 68 S HA 0.760 5.231 4.470 0.002 0.000 0.273 68 S C -1.068 173.651 174.600 0.198 0.000 1.168 68 S CA -1.104 57.157 58.200 0.101 0.000 0.817 68 S CB 1.759 64.962 63.200 0.004 0.000 1.146 68 S HN 0.704 nan 8.310 nan 0.000 0.475 69 F N -0.396 119.616 119.950 0.104 0.000 2.588 69 F HA 0.773 5.301 4.527 0.002 0.000 0.314 69 F C -0.686 175.138 175.800 0.041 0.000 1.069 69 F CA -0.953 57.103 58.000 0.093 0.000 0.931 69 F CB 1.670 40.757 39.000 0.146 0.000 1.260 69 F HN 0.836 nan 8.300 nan 0.000 0.465 70 Q N 2.489 122.386 119.800 0.161 0.000 2.257 70 Q HA 0.572 4.913 4.340 0.002 0.000 0.255 70 Q C -0.915 175.151 176.000 0.110 0.000 0.920 70 Q CA -0.711 55.004 55.803 -0.147 0.000 0.927 70 Q CB 1.530 30.235 28.738 -0.055 0.000 1.229 70 Q HN 0.950 nan 8.270 nan 0.000 0.433 71 S N 3.451 119.057 115.700 -0.156 0.000 2.608 71 S HA 0.702 5.173 4.470 0.002 0.000 0.291 71 S C -0.532 174.055 174.600 -0.023 0.000 1.146 71 S CA -0.731 57.471 58.200 0.003 0.000 1.043 71 S CB 1.609 64.498 63.200 -0.518 0.000 1.037 71 S HN 0.745 nan 8.310 nan 0.000 0.520 72 N N -0.179 118.658 118.700 0.228 0.000 3.049 72 N HA 0.415 5.156 4.740 0.002 0.000 0.244 72 N C -2.114 173.591 175.510 0.325 0.000 1.203 72 N CA -0.470 52.682 53.050 0.171 0.000 0.945 72 N CB 1.328 39.865 38.487 0.084 0.000 1.616 72 N HN 0.804 nan 8.380 nan 0.000 0.505 73 I N 2.412 123.104 120.570 0.205 0.000 2.498 73 I HA 0.496 4.667 4.170 0.002 0.000 0.290 73 I C -0.431 175.722 176.117 0.061 0.000 1.032 73 I CA -0.630 60.779 61.300 0.181 0.000 1.073 73 I CB 1.966 40.091 38.000 0.210 0.000 1.251 73 I HN 0.381 nan 8.210 nan 0.000 0.426 74 I N 5.743 126.339 120.570 0.043 0.000 2.390 74 I HA 0.321 4.492 4.170 0.002 0.000 0.283 74 I C 0.373 176.500 176.117 0.016 0.000 1.016 74 I CA -0.210 61.048 61.300 -0.070 0.000 1.151 74 I CB 1.570 39.420 38.000 -0.249 0.000 1.293 74 I HN 0.640 nan 8.210 nan 0.000 0.458 75 T N 1.561 116.107 114.554 -0.013 0.000 2.735 75 T HA 0.899 5.250 4.350 0.002 0.000 0.262 75 T C 0.690 175.401 174.700 0.020 0.000 0.955 75 T CA 0.003 62.133 62.100 0.051 0.000 1.022 75 T CB 1.628 70.525 68.868 0.048 0.000 1.455 75 T HN 0.878 nan 8.240 nan 0.000 0.583 76 G N 0.916 109.743 108.800 0.044 0.000 2.527 76 G HA2 -0.010 3.951 3.960 0.002 0.000 0.262 76 G HA3 -0.010 3.951 3.960 0.002 0.000 0.262 76 G C -0.409 174.544 174.900 0.087 0.000 1.153 76 G CA 0.632 45.749 45.100 0.029 0.000 0.954 76 G HN 1.492 nan 8.290 nan 0.000 0.552 77 K N -1.251 119.197 120.400 0.079 0.000 2.607 77 K HA 0.737 5.058 4.320 0.002 0.000 0.287 77 K C -0.169 176.539 176.600 0.180 0.000 0.996 77 K CA -0.242 56.151 56.287 0.175 0.000 0.876 77 K CB 1.081 33.644 32.500 0.104 0.000 1.496 77 K HN 2.081 nan 8.250 nan 0.000 0.415 78 A N 0.472 123.498 122.820 0.344 0.000 2.567 78 A HA 0.396 4.717 4.320 0.002 0.000 0.240 78 A C 1.362 179.007 177.584 0.101 0.000 1.053 78 A CA 1.382 53.603 52.037 0.307 0.000 0.755 78 A CB -1.371 17.813 19.000 0.307 0.000 0.978 78 A HN 1.715 nan 8.150 nan 0.000 0.507 79 G N 0.987 109.803 108.800 0.025 0.000 2.205 79 G HA2 0.145 4.106 3.960 0.002 0.000 0.261 79 G HA3 0.145 4.106 3.960 0.002 0.000 0.261 79 G C 0.517 175.397 174.900 -0.033 0.000 0.980 79 G CA 0.775 45.871 45.100 -0.007 0.000 0.632 79 G HN 2.488 nan 8.290 nan 0.000 0.533 80 A N 0.064 122.858 122.820 -0.044 0.000 3.474 80 A HA 0.648 4.969 4.320 0.002 0.000 0.251 80 A C 0.107 177.639 177.584 -0.086 0.000 1.062 80 A CA 0.059 52.064 52.037 -0.054 0.000 0.945 80 A CB 0.305 19.292 19.000 -0.021 0.000 1.296 80 A HN 0.422 nan 8.150 nan 0.000 0.592 81 Q N 0.711 120.413 119.800 -0.164 0.000 2.354 81 Q HA 0.401 4.742 4.340 0.002 0.000 0.244 81 Q C -0.580 175.317 176.000 -0.171 0.000 0.969 81 Q CA 0.240 55.900 55.803 -0.239 0.000 0.885 81 Q CB 1.178 29.662 28.738 -0.425 0.000 1.241 81 Q HN 0.484 nan 8.270 nan 0.000 0.461 82 K N 1.527 121.834 120.400 -0.156 0.000 2.502 82 K HA 0.364 4.685 4.320 0.002 0.000 0.254 82 K C -0.811 175.719 176.600 -0.117 0.000 0.947 82 K CA -0.391 55.834 56.287 -0.103 0.000 0.834 82 K CB 1.730 34.198 32.500 -0.054 0.000 1.112 82 K HN 0.670 nan 8.250 nan 0.000 0.427 83 T N -1.985 112.500 114.554 -0.114 0.000 2.910 83 T HA 0.560 4.911 4.350 0.002 0.000 0.287 83 T C -0.079 174.577 174.700 -0.073 0.000 1.050 83 T CA -0.899 61.135 62.100 -0.110 0.000 1.011 83 T CB 1.573 70.345 68.868 -0.161 0.000 1.195 83 T HN 0.393 nan 8.240 nan 0.000 0.540 84 S N -0.858 114.803 115.700 -0.066 0.000 2.606 84 S HA 0.291 4.762 4.470 0.002 0.000 0.156 84 S C -0.774 173.763 174.600 -0.105 0.000 1.308 84 S CA -0.864 57.298 58.200 -0.063 0.000 1.228 84 S CB -0.506 62.681 63.200 -0.021 0.000 1.568 84 S HN 0.772 nan 8.310 nan 0.000 0.397 85 E N 2.020 122.140 120.200 -0.133 0.000 2.376 85 E HA 0.341 4.692 4.350 0.002 0.000 0.266 85 E C -0.218 176.206 176.600 -0.292 0.000 1.009 85 E CA 0.098 56.377 56.400 -0.202 0.000 0.902 85 E CB 0.701 30.300 29.700 -0.169 0.000 0.972 85 E HN 0.495 nan 8.360 nan 0.000 0.439 86 K N 1.853 121.963 120.400 -0.483 0.000 2.480 86 K HA 0.445 4.766 4.320 0.002 0.000 0.258 86 K C -0.923 175.012 176.600 -1.108 0.000 0.990 86 K CA -0.927 55.001 56.287 -0.599 0.000 0.857 86 K CB 1.860 34.097 32.500 -0.438 0.000 1.384 86 K HN 0.457 nan 8.250 nan 0.000 0.446 87 H N 1.302 119.917 119.070 -0.758 0.000 2.529 87 H HA 0.336 4.893 4.556 0.002 0.000 0.348 87 H C -0.819 173.912 175.328 -0.995 0.000 1.079 87 H CA -0.605 54.971 56.048 -0.787 0.000 1.198 87 H CB 1.509 31.048 29.762 -0.372 0.000 1.521 87 H HN 0.481 nan 8.280 nan 0.000 0.514 88 H N 0.958 119.750 119.070 -0.463 0.000 2.658 88 H HA 0.363 4.920 4.556 0.002 0.000 0.337 88 H C -0.025 175.165 175.328 -0.229 0.000 1.009 88 H CA -0.715 55.076 56.048 -0.429 0.000 1.231 88 H CB 1.629 30.948 29.762 -0.739 0.000 1.508 88 H HN 0.729 nan 8.280 nan 0.000 0.517 89 A N 2.668 125.489 122.820 0.002 0.000 2.483 89 A HA 0.362 4.683 4.320 0.002 0.000 0.238 89 A C 0.160 177.792 177.584 0.081 0.000 1.070 89 A CA -0.164 51.894 52.037 0.034 0.000 0.770 89 A CB 0.489 19.503 19.000 0.023 0.000 1.008 89 A HN 0.443 nan 8.150 nan 0.000 0.497 90 V N 1.441 121.404 119.914 0.080 0.000 2.760 90 V HA 0.726 4.847 4.120 0.002 0.000 0.309 90 V C -0.416 175.702 176.094 0.040 0.000 1.077 90 V CA 0.066 62.379 62.300 0.022 0.000 0.910 90 V CB 2.332 34.165 31.823 0.017 0.000 1.008 90 V HN 1.235 nan 8.190 nan 0.000 0.424 91 S N 6.878 122.607 115.700 0.049 0.000 2.672 91 S HA 0.758 5.229 4.470 0.002 0.000 0.291 91 S C -2.742 172.028 174.600 0.284 0.000 1.145 91 S CA -0.891 57.396 58.200 0.144 0.000 1.013 91 S CB 1.870 65.127 63.200 0.094 0.000 1.017 91 S HN 0.731 nan 8.310 nan 0.000 0.487 92 P HA 0.380 nan 4.420 nan 0.000 0.274 92 P C -0.682 176.787 177.300 0.283 0.000 1.260 92 P CA -0.488 62.738 63.100 0.209 0.000 0.793 92 P CB 0.311 32.084 31.700 0.122 0.000 1.048 93 A N 0.751 123.671 122.820 0.166 0.000 2.555 93 A HA 0.261 4.582 4.320 0.002 0.000 0.233 93 A C 1.700 179.404 177.584 0.200 0.000 1.060 93 A CA 0.515 52.641 52.037 0.148 0.000 0.759 93 A CB -0.746 18.306 19.000 0.086 0.000 0.995 93 A HN 0.606 nan 8.150 nan 0.000 0.506 94 A N 1.368 124.310 122.820 0.202 0.000 1.958 94 A HA -0.211 4.110 4.320 0.002 0.000 0.221 94 A C 1.459 179.122 177.584 0.131 0.000 1.178 94 A CA 2.262 54.445 52.037 0.242 0.000 0.642 94 A CB -0.578 18.539 19.000 0.195 0.000 0.816 94 A HN 0.962 nan 8.150 nan 0.000 0.453 95 D N -1.939 118.504 120.400 0.072 0.000 2.339 95 D HA 0.003 4.644 4.640 0.002 0.000 0.217 95 D C 1.171 177.481 176.300 0.018 0.000 1.050 95 D CA 0.325 54.343 54.000 0.029 0.000 0.856 95 D CB -0.151 40.664 40.800 0.025 0.000 0.922 95 D HN 0.401 nan 8.370 nan 0.000 0.518 96 Q N 0.029 119.847 119.800 0.030 0.000 2.217 96 Q HA 0.534 4.875 4.340 0.002 0.000 0.217 96 Q C 0.096 176.094 176.000 -0.004 0.000 0.844 96 Q CA -0.004 55.811 55.803 0.020 0.000 0.957 96 Q CB 1.727 30.488 28.738 0.040 0.000 1.127 96 Q HN 0.386 nan 8.270 nan 0.000 0.503 97 A N -0.021 122.770 122.820 -0.048 0.000 2.601 97 A HA 0.649 4.970 4.320 0.002 0.000 0.291 97 A C -1.618 175.835 177.584 -0.219 0.000 1.075 97 A CA -0.716 51.260 52.037 -0.101 0.000 0.671 97 A CB 0.450 19.361 19.000 -0.148 0.000 1.277 97 A HN 0.051 nan 8.150 nan 0.000 0.417 98 F N 1.633 121.464 119.950 -0.198 0.000 2.384 98 F HA 0.580 5.109 4.527 0.003 0.000 0.338 98 F C 0.914 176.509 175.800 -0.340 0.000 1.103 98 F CA 0.831 58.742 58.000 -0.149 0.000 1.157 98 F CB 1.090 40.029 39.000 -0.102 0.000 1.167 98 F HN 0.472 nan 8.300 nan 0.000 0.529 99 H N 0.292 119.420 119.070 0.097 0.000 2.895 99 H HA 0.312 4.869 4.556 0.002 0.000 0.373 99 H C -0.959 174.246 175.328 -0.205 0.000 1.174 99 H CA -0.778 55.178 56.048 -0.154 0.000 1.144 99 H CB 2.203 31.668 29.762 -0.495 0.000 1.793 99 H HN 0.347 nan 8.280 nan 0.000 0.551 100 T N 3.356 117.855 114.554 -0.092 0.000 2.781 100 T HA 0.260 4.611 4.350 0.002 0.000 0.305 100 T C -0.393 174.245 174.700 -0.103 0.000 1.001 100 T CA -0.459 61.608 62.100 -0.056 0.000 0.950 100 T CB -0.633 68.281 68.868 0.077 0.000 0.955 100 T HN 0.203 nan 8.240 nan 0.000 0.471 101 Y N 1.593 121.920 120.300 0.044 0.000 2.327 101 Y HA 0.561 5.112 4.550 0.002 0.000 0.336 101 Y C 1.032 176.977 175.900 0.074 0.000 1.035 101 Y CA -0.693 57.423 58.100 0.027 0.000 1.165 101 Y CB 1.135 39.572 38.460 -0.037 0.000 1.181 101 Y HN 0.700 nan 8.280 nan 0.000 0.494 102 G N 3.536 112.453 108.800 0.194 0.000 2.420 102 G HA2 0.641 4.602 3.960 0.002 0.000 0.331 102 G HA3 0.641 4.602 3.960 0.002 0.000 0.331 102 G C -1.887 173.068 174.900 0.091 0.000 1.168 102 G CA -0.603 44.579 45.100 0.136 0.000 0.936 102 G HN 0.432 nan 8.290 nan 0.000 0.479 103 L N 1.173 122.430 121.223 0.057 0.000 2.438 103 L HA 0.534 4.875 4.340 0.002 0.000 0.270 103 L C -0.736 176.144 176.870 0.017 0.000 0.972 103 L CA -0.562 54.259 54.840 -0.031 0.000 0.831 103 L CB 1.730 43.788 42.059 -0.000 0.000 1.273 103 L HN 0.671 nan 8.230 nan 0.000 0.405 104 E N 3.971 124.138 120.200 -0.055 0.000 2.210 104 E HA 0.363 4.714 4.350 0.002 0.000 0.266 104 E C -1.782 174.930 176.600 0.186 0.000 0.883 104 E CA -0.597 55.776 56.400 -0.045 0.000 0.761 104 E CB 2.662 32.363 29.700 0.001 0.000 1.156 104 E HN 0.408 nan 8.360 nan 0.000 0.412 105 W N 3.823 125.146 121.300 0.038 0.000 2.830 105 W HA 0.408 5.069 4.660 0.001 0.000 0.335 105 W C -1.208 175.200 176.519 -0.186 0.000 1.043 105 W CA -0.555 56.784 57.345 -0.011 0.000 1.239 105 W CB 1.161 30.717 29.460 0.159 0.000 1.378 105 W HN 0.546 nan 8.180 nan 0.000 0.456 106 T N 2.802 117.001 114.554 -0.593 0.000 2.838 106 T HA 0.562 4.913 4.350 0.002 0.000 0.292 106 T C -2.250 171.749 174.700 -1.169 0.000 1.113 106 T CA -1.726 59.517 62.100 -1.428 0.000 1.008 106 T CB 2.454 70.427 68.868 -1.490 0.000 1.259 106 T HN 0.248 nan 8.240 nan 0.000 0.520 107 P HA 0.053 nan 4.420 nan 0.000 0.230 107 P C 0.503 177.657 177.300 -0.244 0.000 1.158 107 P CA 0.708 63.440 63.100 -0.612 0.000 0.769 107 P CB 0.123 31.524 31.700 -0.498 0.000 0.807 108 N N -1.096 117.437 118.700 -0.278 0.000 2.463 108 N HA 0.044 4.785 4.740 0.002 0.000 0.183 108 N C 0.552 176.134 175.510 0.120 0.000 1.064 108 N CA 0.460 53.492 53.050 -0.029 0.000 0.879 108 N CB 0.307 38.826 38.487 0.054 0.000 1.148 108 N HN 0.332 nan 8.380 nan 0.000 0.451 109 Y N -1.681 118.635 120.300 0.028 0.000 2.655 109 Y HA 0.723 5.273 4.550 0.001 0.000 0.336 109 Y C -1.261 174.734 175.900 0.159 0.000 1.154 109 Y CA -1.295 56.870 58.100 0.109 0.000 1.055 109 Y CB 0.968 39.494 38.460 0.109 0.000 1.295 109 Y HN -0.348 nan 8.280 nan 0.000 0.465 110 V N 2.669 122.834 119.914 0.419 0.000 2.577 110 V HA 0.622 4.743 4.120 0.002 0.000 0.303 110 V C -0.687 175.590 176.094 0.305 0.000 1.042 110 V CA -0.804 61.623 62.300 0.212 0.000 0.872 110 V CB 1.631 33.444 31.823 -0.017 0.000 0.998 110 V HN 0.867 nan 8.190 nan 0.000 0.423 111 R N 3.667 124.292 120.500 0.209 0.000 2.686 111 R HA 0.510 4.851 4.340 0.002 0.000 0.286 111 R C -1.828 174.562 176.300 0.151 0.000 0.969 111 R CA -0.599 55.691 56.100 0.317 0.000 0.898 111 R CB 1.829 32.325 30.300 0.328 0.000 1.183 111 R HN 0.712 nan 8.270 nan 0.000 0.456 112 W N 2.940 124.327 121.300 0.145 0.000 2.529 112 W HA 0.308 4.969 4.660 0.001 0.000 0.321 112 W C -0.381 176.205 176.519 0.112 0.000 1.047 112 W CA -0.710 56.726 57.345 0.152 0.000 1.216 112 W CB 2.339 31.922 29.460 0.205 0.000 1.357 112 W HN 0.576 nan 8.180 nan 0.000 0.489 113 T N -0.696 114.039 114.554 0.301 0.000 2.900 113 T HA 0.669 5.020 4.350 0.002 0.000 0.295 113 T C -1.281 173.500 174.700 0.135 0.000 1.044 113 T CA -0.731 61.481 62.100 0.187 0.000 0.995 113 T CB 2.139 71.077 68.868 0.116 0.000 1.072 113 T HN 0.060 nan 8.240 nan 0.000 0.473 114 V N 2.757 122.715 119.914 0.073 0.000 2.409 114 V HA 0.386 4.507 4.120 0.002 0.000 0.290 114 V C -0.527 175.553 176.094 -0.023 0.000 1.017 114 V CA -0.670 61.591 62.300 -0.064 0.000 0.841 114 V CB 1.022 32.803 31.823 -0.070 0.000 1.003 114 V HN 1.147 nan 8.190 nan 0.000 0.426 115 D N 4.363 124.751 120.400 -0.020 0.000 2.723 115 D HA -0.198 4.443 4.640 0.002 0.000 0.236 115 D C 1.322 177.665 176.300 0.072 0.000 1.138 115 D CA 1.579 55.613 54.000 0.056 0.000 0.676 115 D CB -1.036 39.820 40.800 0.092 0.000 1.069 115 D HN 1.401 nan 8.370 nan 0.000 0.430 116 G N -0.458 108.386 108.800 0.074 0.000 2.234 116 G HA2 -0.365 3.596 3.960 0.002 0.000 0.260 116 G HA3 -0.365 3.596 3.960 0.002 0.000 0.260 116 G C 0.238 175.177 174.900 0.064 0.000 0.987 116 G CA 0.582 45.726 45.100 0.073 0.000 0.625 116 G HN 0.494 nan 8.290 nan 0.000 0.532 117 Q N 0.705 120.542 119.800 0.062 0.000 2.257 117 Q HA 0.442 4.783 4.340 0.002 0.000 0.255 117 Q C 0.130 176.174 176.000 0.074 0.000 0.920 117 Q CA -0.431 55.407 55.803 0.060 0.000 0.927 117 Q CB 1.395 30.165 28.738 0.052 0.000 1.229 117 Q HN 0.546 nan 8.270 nan 0.000 0.433 118 E N 1.880 122.123 120.200 0.071 0.000 2.344 118 E HA 0.040 4.391 4.350 0.002 0.000 0.270 118 E C 0.285 176.922 176.600 0.062 0.000 1.021 118 E CA -0.137 56.316 56.400 0.088 0.000 0.887 118 E CB 0.730 30.474 29.700 0.073 0.000 0.997 118 E HN 0.531 nan 8.360 nan 0.000 0.429 119 V N 1.770 121.720 119.914 0.061 0.000 3.604 119 V HA 0.398 4.519 4.120 0.002 0.000 0.277 119 V C 0.460 176.407 176.094 -0.245 0.000 1.399 119 V CA -0.041 62.209 62.300 -0.084 0.000 1.034 119 V CB 0.014 31.774 31.823 -0.104 0.000 0.824 119 V HN 0.669 nan 8.190 nan 0.000 0.439 120 R N 0.779 121.240 120.500 -0.066 0.000 2.633 120 R HA 0.499 4.840 4.340 0.002 0.000 0.255 120 R C -1.845 174.623 176.300 0.279 0.000 1.106 120 R CA -0.468 55.596 56.100 -0.060 0.000 0.959 120 R CB 1.808 31.820 30.300 -0.480 0.000 1.259 120 R HN 0.278 nan 8.270 nan 0.000 0.453 121 K N 2.850 123.381 120.400 0.219 0.000 2.601 121 K HA 0.333 4.654 4.320 0.002 0.000 0.249 121 K C -1.636 175.127 176.600 0.272 0.000 0.966 121 K CA -0.452 56.018 56.287 0.305 0.000 0.827 121 K CB 2.201 34.783 32.500 0.138 0.000 1.178 121 K HN 0.598 nan 8.250 nan 0.000 0.437 122 T N 3.374 118.172 114.554 0.406 0.000 2.794 122 T HA 0.301 4.652 4.350 0.002 0.000 0.280 122 T C -0.920 173.949 174.700 0.281 0.000 0.987 122 T CA -0.578 61.703 62.100 0.301 0.000 0.993 122 T CB 1.144 70.219 68.868 0.344 0.000 0.939 122 T HN 0.497 nan 8.240 nan 0.000 0.449 123 E N 1.535 121.855 120.200 0.200 0.000 2.199 123 E HA 0.598 4.949 4.350 0.002 0.000 0.269 123 E C 0.714 177.400 176.600 0.143 0.000 0.899 123 E CA -0.953 55.561 56.400 0.189 0.000 0.772 123 E CB 1.929 31.717 29.700 0.146 0.000 1.155 123 E HN 0.871 nan 8.360 nan 0.000 0.408 124 G N 2.013 110.895 108.800 0.135 0.000 2.601 124 G HA2 -0.132 3.829 3.960 0.002 0.000 0.261 124 G HA3 -0.132 3.829 3.960 0.002 0.000 0.261 124 G C 0.723 175.686 174.900 0.104 0.000 1.289 124 G CA -0.149 45.014 45.100 0.104 0.000 0.920 124 G HN 1.296 nan 8.290 nan 0.000 0.571 125 G N -1.517 107.332 108.800 0.082 0.000 2.622 125 G HA2 -0.315 3.647 3.960 0.002 0.000 0.307 125 G HA3 -0.315 3.647 3.960 0.002 0.000 0.307 125 G C 1.259 176.209 174.900 0.083 0.000 1.226 125 G CA 1.626 46.770 45.100 0.074 0.000 0.997 125 G HN 1.595 nan 8.290 nan 0.000 0.551 126 Q N -0.241 119.611 119.800 0.087 0.000 2.181 126 Q HA -0.043 4.298 4.340 0.002 0.000 0.205 126 Q C 2.945 179.014 176.000 0.115 0.000 0.980 126 Q CA 1.842 57.699 55.803 0.090 0.000 0.862 126 Q CB -0.248 28.544 28.738 0.090 0.000 0.905 126 Q HN 0.493 nan 8.270 nan 0.000 0.429 127 V N 0.638 120.637 119.914 0.142 0.000 2.392 127 V HA -0.263 3.858 4.120 0.002 0.000 0.249 127 V C 2.010 178.210 176.094 0.177 0.000 1.059 127 V CA 1.945 64.350 62.300 0.175 0.000 1.051 127 V CB -0.486 31.450 31.823 0.189 0.000 0.658 127 V HN 0.303 nan 8.190 nan 0.000 0.455 128 S N 0.478 116.258 115.700 0.134 0.000 2.507 128 S HA -0.074 4.397 4.470 0.002 0.000 0.235 128 S C 1.359 176.033 174.600 0.124 0.000 0.988 128 S CA 0.824 59.096 58.200 0.119 0.000 0.944 128 S CB -0.287 62.965 63.200 0.087 0.000 0.762 128 S HN 0.678 nan 8.310 nan 0.000 0.526 129 N N 0.865 119.638 118.700 0.122 0.000 2.204 129 N HA 0.219 4.960 4.740 0.002 0.000 0.219 129 N C -0.413 175.170 175.510 0.122 0.000 1.151 129 N CA 0.059 53.173 53.050 0.106 0.000 0.867 129 N CB 0.442 38.976 38.487 0.078 0.000 1.043 129 N HN 0.351 nan 8.380 nan 0.000 0.516 130 L N 2.121 123.453 121.223 0.182 0.000 2.648 130 L HA 0.141 4.482 4.340 0.002 0.000 0.238 130 L C 0.662 177.735 176.870 0.339 0.000 1.316 130 L CA -0.189 54.770 54.840 0.198 0.000 1.241 130 L CB -0.717 41.464 42.059 0.203 0.000 1.499 130 L HN 0.013 nan 8.230 nan 0.000 0.411 131 T N -2.201 112.471 114.554 0.197 0.000 2.868 131 T HA 0.644 4.995 4.350 0.002 0.000 0.292 131 T C 0.860 175.639 174.700 0.131 0.000 1.028 131 T CA 0.199 62.394 62.100 0.158 0.000 1.059 131 T CB 2.057 70.977 68.868 0.086 0.000 0.991 131 T HN 0.614 nan 8.240 nan 0.000 0.531 132 G N 1.293 110.134 108.800 0.069 0.000 2.553 132 G HA2 0.020 3.981 3.960 0.002 0.000 0.242 132 G HA3 0.020 3.981 3.960 0.002 0.000 0.242 132 G C 0.048 175.012 174.900 0.107 0.000 1.277 132 G CA 0.105 45.224 45.100 0.033 0.000 0.910 132 G HN 1.910 nan 8.290 nan 0.000 0.576 133 T N -2.228 112.378 114.554 0.086 0.000 2.952 133 T HA 0.787 5.138 4.350 0.002 0.000 0.286 133 T C -0.248 174.521 174.700 0.115 0.000 1.024 133 T CA -0.106 62.093 62.100 0.165 0.000 1.029 133 T CB 2.236 71.144 68.868 0.067 0.000 1.094 133 T HN 0.931 nan 8.240 nan 0.000 0.515 134 Q N -0.541 119.357 119.800 0.163 0.000 2.418 134 Q HA 0.597 4.938 4.340 0.002 0.000 0.282 134 Q C -0.640 175.377 176.000 0.028 0.000 1.044 134 Q CA -1.292 54.492 55.803 -0.033 0.000 0.813 134 Q CB 2.612 31.175 28.738 -0.291 0.000 1.428 134 Q HN 1.042 nan 8.270 nan 0.000 0.402 135 G N 0.498 109.291 108.800 -0.011 0.000 2.471 135 G HA2 0.580 4.541 3.960 0.002 0.000 0.332 135 G HA3 0.580 4.541 3.960 0.002 0.000 0.332 135 G C -1.508 173.344 174.900 -0.081 0.000 1.176 135 G CA -0.520 44.602 45.100 0.036 0.000 0.949 135 G HN 0.369 nan 8.290 nan 0.000 0.488 136 L N 0.825 122.035 121.223 -0.022 0.000 2.265 136 L HA 0.601 4.942 4.340 0.002 0.000 0.288 136 L C 0.352 177.191 176.870 -0.052 0.000 1.058 136 L CA -0.412 54.353 54.840 -0.124 0.000 0.809 136 L CB 0.250 42.395 42.059 0.143 0.000 1.179 136 L HN 0.525 nan 8.230 nan 0.000 0.429 137 R N 4.456 124.601 120.500 -0.591 0.000 2.888 137 R HA 0.693 5.034 4.340 0.002 0.000 0.266 137 R C -1.640 174.011 176.300 -1.082 0.000 1.020 137 R CA -0.722 54.967 56.100 -0.686 0.000 0.963 137 R CB 1.997 31.625 30.300 -1.120 0.000 1.197 137 R HN 0.460 nan 8.270 nan 0.000 0.481 138 F N 1.086 120.946 119.950 -0.150 0.000 2.588 138 F HA 0.306 4.835 4.527 0.002 0.000 0.318 138 F C -0.455 175.453 175.800 0.181 0.000 1.155 138 F CA -1.023 57.013 58.000 0.060 0.000 0.967 138 F CB 1.760 40.743 39.000 -0.028 0.000 1.236 138 F HN 0.547 nan 8.300 nan 0.000 0.455 139 N N 2.525 121.529 118.700 0.506 0.000 2.357 139 N HA 0.713 5.454 4.740 0.002 0.000 0.284 139 N C -2.192 173.522 175.510 0.340 0.000 1.236 139 N CA -0.806 52.474 53.050 0.385 0.000 0.774 139 N CB 2.199 40.945 38.487 0.431 0.000 1.534 139 N HN 0.703 nan 8.380 nan 0.000 0.478 140 L N 1.228 122.603 121.223 0.253 0.000 2.381 140 L HA 0.699 5.040 4.340 0.002 0.000 0.274 140 L C -1.356 175.662 176.870 0.247 0.000 0.988 140 L CA -0.538 54.382 54.840 0.133 0.000 0.824 140 L CB 0.899 42.930 42.059 -0.047 0.000 1.263 140 L HN 0.858 nan 8.230 nan 0.000 0.410 141 W N 2.365 123.592 121.300 -0.123 0.000 2.798 141 W HA 0.521 5.182 4.660 0.002 0.000 0.434 141 W C -1.923 174.447 176.519 -0.248 0.000 1.055 141 W CA -0.863 56.375 57.345 -0.179 0.000 1.205 141 W CB 1.188 30.555 29.460 -0.154 0.000 1.460 141 W HN 0.435 nan 8.180 nan 0.000 0.609 142 S N 0.845 116.438 115.700 -0.179 0.000 2.557 142 S HA 0.520 4.991 4.470 0.002 0.000 0.291 142 S C -1.204 173.233 174.600 -0.270 0.000 1.116 142 S CA -0.168 57.701 58.200 -0.552 0.000 0.992 142 S CB 1.708 64.226 63.200 -1.137 0.000 1.028 142 S HN 0.631 nan 8.310 nan 0.000 0.484 143 S N 2.584 118.045 115.700 -0.398 0.000 2.541 143 S HA 0.352 4.823 4.470 0.002 0.000 0.283 143 S C 0.917 175.534 174.600 0.028 0.000 1.196 143 S CA -0.435 57.774 58.200 0.015 0.000 1.062 143 S CB 0.947 64.179 63.200 0.053 0.000 1.009 143 S HN 0.830 nan 8.310 nan 0.000 0.502 144 E N 1.747 122.031 120.200 0.140 0.000 2.274 144 E HA -0.044 4.307 4.350 0.002 0.000 0.194 144 E C 0.334 177.000 176.600 0.111 0.000 0.996 144 E CA 0.542 56.997 56.400 0.092 0.000 0.840 144 E CB 0.073 29.834 29.700 0.102 0.000 0.772 144 E HN 0.684 nan 8.360 nan 0.000 0.491 145 S N 0.503 116.313 115.700 0.184 0.000 2.700 145 S HA 0.351 4.822 4.470 0.002 0.000 0.321 145 S C 0.955 175.650 174.600 0.158 0.000 1.161 145 S CA -0.126 58.187 58.200 0.189 0.000 1.078 145 S CB 1.282 64.647 63.200 0.274 0.000 1.302 145 S HN 0.209 nan 8.310 nan 0.000 0.540 146 A N 3.820 126.694 122.820 0.091 0.000 1.972 146 A HA 0.162 4.483 4.320 0.002 0.000 0.219 146 A C 2.333 179.951 177.584 0.057 0.000 1.169 146 A CA 1.300 53.369 52.037 0.052 0.000 0.635 146 A CB -1.117 17.907 19.000 0.040 0.000 0.810 146 A HN 1.136 nan 8.150 nan 0.000 0.446 147 A N -1.489 121.383 122.820 0.087 0.000 1.933 147 A HA -0.124 4.197 4.320 0.002 0.000 0.218 147 A C 1.929 179.598 177.584 0.142 0.000 1.175 147 A CA 1.602 53.689 52.037 0.084 0.000 0.628 147 A CB -0.666 18.378 19.000 0.074 0.000 0.814 147 A HN 0.857 nan 8.150 nan 0.000 0.444 148 W N 0.720 122.000 121.300 -0.034 0.000 2.452 148 W HA -0.071 4.590 4.660 0.002 0.000 0.313 148 W C 1.939 178.423 176.519 -0.058 0.000 1.176 148 W CA 2.550 59.871 57.345 -0.039 0.000 1.350 148 W CB -0.463 28.979 29.460 -0.029 0.000 1.148 148 W HN 0.283 nan 8.180 nan 0.000 0.498 149 V N -0.523 119.266 119.914 -0.208 0.000 3.660 149 V HA 0.598 4.719 4.120 0.002 0.000 0.276 149 V C 0.780 176.746 176.094 -0.214 0.000 1.317 149 V CA 0.428 62.473 62.300 -0.425 0.000 1.097 149 V CB -0.625 30.828 31.823 -0.618 0.000 0.863 149 V HN 0.656 nan 8.190 nan 0.000 0.438 150 G N 0.184 108.923 108.800 -0.101 0.000 2.661 150 G HA2 -0.084 3.877 3.960 0.002 0.000 0.685 150 G HA3 -0.084 3.877 3.960 0.002 0.000 0.685 150 G C -0.826 174.057 174.900 -0.029 0.000 1.298 150 G CA -0.568 44.495 45.100 -0.062 0.000 0.855 150 G HN 0.408 nan 8.290 nan 0.000 0.560 151 Q N -0.819 118.975 119.800 -0.009 0.000 2.364 151 Q HA 0.338 4.679 4.340 0.002 0.000 0.267 151 Q C 0.309 176.343 176.000 0.057 0.000 0.999 151 Q CA -0.373 55.445 55.803 0.025 0.000 0.886 151 Q CB 0.884 29.628 28.738 0.011 0.000 1.243 151 Q HN 0.559 nan 8.270 nan 0.000 0.415 152 F N 2.965 122.849 119.950 -0.109 0.000 2.533 152 F HA -0.039 4.489 4.527 0.001 0.000 0.378 152 F C 0.369 176.082 175.800 -0.146 0.000 1.070 152 F CA -0.790 57.112 58.000 -0.164 0.000 1.172 152 F CB 0.282 39.161 39.000 -0.201 0.000 1.085 152 F HN 0.331 nan 8.300 nan 0.000 0.552 153 D N 5.846 125.962 120.400 -0.475 0.000 2.563 153 D HA 0.069 4.710 4.640 0.002 0.000 0.222 153 D C 1.004 176.817 176.300 -0.813 0.000 1.145 153 D CA 0.069 53.776 54.000 -0.488 0.000 1.001 153 D CB 0.094 40.733 40.800 -0.269 0.000 1.049 153 D HN 0.715 nan 8.370 nan 0.000 0.515 154 E N 0.314 119.928 120.200 -0.977 0.000 2.171 154 E HA -0.221 4.130 4.350 0.002 0.000 0.197 154 E C 1.819 178.198 176.600 -0.368 0.000 0.997 154 E CA 1.300 57.200 56.400 -0.833 0.000 0.810 154 E CB 0.018 29.502 29.700 -0.361 0.000 0.738 154 E HN 0.480 nan 8.360 nan 0.000 0.467 155 S N 0.899 116.446 115.700 -0.255 0.000 2.469 155 S HA -0.084 4.387 4.470 0.002 0.000 0.238 155 S C 1.691 176.220 174.600 -0.118 0.000 0.998 155 S CA 0.650 58.769 58.200 -0.137 0.000 0.957 155 S CB 0.004 63.144 63.200 -0.102 0.000 0.764 155 S HN 0.067 nan 8.310 nan 0.000 0.514 156 K N 0.281 120.582 120.400 -0.165 0.000 2.366 156 K HA 0.248 4.569 4.320 0.002 0.000 0.198 156 K C 0.316 176.864 176.600 -0.086 0.000 1.044 156 K CA -0.085 56.135 56.287 -0.111 0.000 0.973 156 K CB -0.577 31.846 32.500 -0.128 0.000 0.767 156 K HN 0.347 nan 8.250 nan 0.000 0.475 157 L N 2.802 123.955 121.223 -0.118 0.000 2.483 157 L HA 0.028 4.369 4.340 0.002 0.000 0.275 157 L C -1.783 175.081 176.870 -0.009 0.000 1.220 157 L CA -1.151 53.643 54.840 -0.077 0.000 0.833 157 L CB -0.324 41.707 42.059 -0.047 0.000 1.102 157 L HN 0.077 nan 8.230 nan 0.000 0.490 158 P HA 0.295 nan 4.420 nan 0.000 0.281 158 P C -1.176 175.965 177.300 -0.265 0.000 1.249 158 P CA -0.451 62.570 63.100 -0.132 0.000 0.810 158 P CB 1.107 32.774 31.700 -0.055 0.000 1.008 159 L N 1.757 122.662 121.223 -0.530 0.000 2.333 159 L HA 0.578 4.919 4.340 0.002 0.000 0.269 159 L C -0.362 175.961 176.870 -0.912 0.000 1.010 159 L CA -0.845 53.727 54.840 -0.447 0.000 0.818 159 L CB 1.247 43.162 42.059 -0.240 0.000 1.306 159 L HN 0.301 nan 8.230 nan 0.000 0.430 160 F N 0.144 119.986 119.950 -0.179 0.000 2.578 160 F HA 0.422 4.950 4.527 0.002 0.000 0.311 160 F C -0.205 175.188 175.800 -0.678 0.000 1.094 160 F CA -0.593 57.102 58.000 -0.508 0.000 0.923 160 F CB 2.004 40.566 39.000 -0.730 0.000 1.230 160 F HN 0.319 nan 8.300 nan 0.000 0.450 161 Q N 3.020 122.471 119.800 -0.582 0.000 2.333 161 Q HA 0.576 4.917 4.340 0.002 0.000 0.265 161 Q C -1.955 173.667 176.000 -0.629 0.000 0.989 161 Q CA -0.539 54.990 55.803 -0.456 0.000 0.842 161 Q CB 1.070 29.641 28.738 -0.278 0.000 1.262 161 Q HN 0.573 nan 8.270 nan 0.000 0.451 162 F N 4.364 124.208 119.950 -0.176 0.000 2.436 162 F HA 0.509 5.037 4.527 0.003 0.000 0.340 162 F C -0.107 175.618 175.800 -0.125 0.000 1.113 162 F CA -0.779 57.133 58.000 -0.146 0.000 1.022 162 F CB 1.121 40.118 39.000 -0.005 0.000 1.128 162 F HN 0.375 nan 8.300 nan 0.000 0.466 163 I N 2.972 123.493 120.570 -0.082 0.000 2.382 163 I HA 0.210 4.381 4.170 0.002 0.000 0.285 163 I C 0.549 176.631 176.117 -0.059 0.000 1.007 163 I CA -0.495 60.690 61.300 -0.193 0.000 1.142 163 I CB 1.516 39.140 38.000 -0.627 0.000 1.289 163 I HN 0.592 nan 8.210 nan 0.000 0.453 164 N N 7.495 126.248 118.700 0.089 0.000 2.171 164 N HA -0.020 4.721 4.740 0.002 0.000 0.184 164 N C -0.480 175.280 175.510 0.417 0.000 1.021 164 N CA 1.298 54.434 53.050 0.143 0.000 0.854 164 N CB 0.455 38.910 38.487 -0.054 0.000 0.994 164 N HN 0.650 nan 8.380 nan 0.000 0.426 165 W N -2.109 119.405 121.300 0.358 0.000 3.059 165 W HA 0.572 5.232 4.660 0.001 0.000 0.329 165 W C -1.911 174.819 176.519 0.352 0.000 1.246 165 W CA -0.839 56.726 57.345 0.367 0.000 1.190 165 W CB 0.438 29.996 29.460 0.163 0.000 1.423 165 W HN -0.384 nan 8.180 nan 0.000 0.571 166 V N 1.828 122.188 119.914 0.743 0.000 2.760 166 V HA 0.446 4.567 4.120 0.002 0.000 0.309 166 V C -0.610 175.724 176.094 0.400 0.000 1.077 166 V CA -0.970 61.697 62.300 0.612 0.000 0.910 166 V CB 2.208 34.408 31.823 0.628 0.000 1.008 166 V HN 0.491 nan 8.190 nan 0.000 0.424 167 K N 3.230 123.830 120.400 0.334 0.000 2.426 167 K HA 0.757 5.078 4.320 0.002 0.000 0.254 167 K C -1.436 175.030 176.600 -0.223 0.000 0.936 167 K CA -0.634 55.611 56.287 -0.071 0.000 0.801 167 K CB 2.567 35.051 32.500 -0.027 0.000 1.139 167 K HN 0.405 nan 8.250 nan 0.000 0.424 168 V N 3.980 123.454 119.914 -0.733 0.000 2.513 168 V HA 0.431 4.552 4.120 0.002 0.000 0.299 168 V C -0.969 174.795 176.094 -0.549 0.000 1.035 168 V CA -0.721 61.195 62.300 -0.639 0.000 0.889 168 V CB 0.774 31.967 31.823 -1.050 0.000 0.988 168 V HN 0.612 nan 8.190 nan 0.000 0.440 169 Y N 2.274 122.321 120.300 -0.421 0.000 2.549 169 Y HA 0.562 5.113 4.550 0.001 0.000 0.339 169 Y C 0.350 176.182 175.900 -0.114 0.000 1.053 169 Y CA -1.050 56.925 58.100 -0.208 0.000 1.105 169 Y CB 1.908 40.289 38.460 -0.132 0.000 1.258 169 Y HN 0.407 nan 8.280 nan 0.000 0.478 170 K N 0.693 121.217 120.400 0.206 0.000 2.095 170 K HA 0.198 4.519 4.320 0.002 0.000 0.252 170 K C -1.455 175.331 176.600 0.311 0.000 0.977 170 K CA -0.935 55.470 56.287 0.198 0.000 0.900 170 K CB 1.027 33.600 32.500 0.122 0.000 1.060 170 K HN 0.601 nan 8.250 nan 0.000 0.449 171 Y N 1.881 122.251 120.300 0.117 0.000 2.539 171 Y HA 0.075 4.626 4.550 0.002 0.000 0.352 171 Y C -0.376 175.443 175.900 -0.134 0.000 1.004 171 Y CA -0.265 57.806 58.100 -0.049 0.000 1.278 171 Y CB 0.160 38.587 38.460 -0.056 0.000 1.136 171 Y HN 0.473 nan 8.280 nan 0.000 0.528 172 T N 6.440 120.661 114.554 -0.555 0.000 3.317 172 T HA 0.338 4.689 4.350 0.002 0.000 0.361 172 T C -3.074 171.257 174.700 -0.614 0.000 1.499 172 T CA -2.168 59.627 62.100 -0.510 0.000 1.529 172 T CB 0.569 69.305 68.868 -0.220 0.000 0.997 172 T HN 0.471 nan 8.240 nan 0.000 0.624 173 P HA 0.098 nan 4.420 nan 0.000 0.257 173 P C 1.301 178.417 177.300 -0.306 0.000 1.162 173 P CA 1.267 64.009 63.100 -0.597 0.000 0.762 173 P CB 0.100 31.458 31.700 -0.569 0.000 0.753 174 G N 3.446 112.121 108.800 -0.207 0.000 2.196 174 G HA2 -0.289 3.672 3.960 0.002 0.000 0.268 174 G HA3 -0.289 3.672 3.960 0.002 0.000 0.268 174 G C 0.902 175.738 174.900 -0.106 0.000 0.975 174 G CA 0.120 45.148 45.100 -0.121 0.000 0.648 174 G HN 0.531 nan 8.290 nan 0.000 0.538 175 Q N 0.273 119.991 119.800 -0.136 0.000 2.282 175 Q HA 0.274 4.615 4.340 0.002 0.000 0.206 175 Q C 1.607 177.571 176.000 -0.060 0.000 0.878 175 Q CA 0.725 56.471 55.803 -0.094 0.000 0.944 175 Q CB 0.585 29.258 28.738 -0.108 0.000 1.100 175 Q HN 0.626 nan 8.270 nan 0.000 0.509 176 G N 0.492 109.257 108.800 -0.058 0.000 2.580 176 G HA2 0.121 4.082 3.960 0.002 0.000 0.278 176 G HA3 0.121 4.082 3.960 0.002 0.000 0.278 176 G C -0.418 174.492 174.900 0.016 0.000 1.212 176 G CA -0.479 44.623 45.100 0.002 0.000 0.939 176 G HN 0.118 nan 8.290 nan 0.000 0.513 177 E N -0.509 119.717 120.200 0.043 0.000 2.608 177 E HA 0.216 4.567 4.350 0.002 0.000 0.259 177 E C 1.401 178.018 176.600 0.029 0.000 0.951 177 E CA 1.036 57.458 56.400 0.036 0.000 0.945 177 E CB -0.059 29.672 29.700 0.051 0.000 0.916 177 E HN 1.016 nan 8.360 nan 0.000 0.477 178 G N 3.116 111.926 108.800 0.018 0.000 2.168 178 G HA2 -0.312 3.649 3.960 0.002 0.000 0.257 178 G HA3 -0.312 3.649 3.960 0.002 0.000 0.257 178 G C 0.818 175.722 174.900 0.007 0.000 0.997 178 G CA 0.457 45.565 45.100 0.014 0.000 0.708 178 G HN 1.432 nan 8.290 nan 0.000 0.520 179 G N -1.662 107.137 108.800 -0.002 0.000 2.132 179 G HA2 0.086 4.047 3.960 0.002 0.000 0.234 179 G HA3 0.086 4.047 3.960 0.002 0.000 0.234 179 G C 0.879 175.768 174.900 -0.017 0.000 0.989 179 G CA 1.300 46.391 45.100 -0.016 0.000 0.676 179 G HN 2.350 nan 8.290 nan 0.000 0.522 180 S N -0.723 114.977 115.700 0.000 0.000 2.626 180 S HA 0.511 4.982 4.470 0.002 0.000 0.257 180 S C 0.581 175.142 174.600 -0.065 0.000 1.288 180 S CA 0.309 58.519 58.200 0.017 0.000 0.980 180 S CB 1.122 64.370 63.200 0.080 0.000 0.975 180 S HN 0.022 nan 8.310 nan 0.000 0.577 181 D N -0.429 119.888 120.400 -0.140 0.000 2.363 181 D HA 0.352 4.993 4.640 0.002 0.000 0.214 181 D C -0.779 174.964 176.300 -0.927 0.000 1.093 181 D CA 0.298 53.971 54.000 -0.544 0.000 0.837 181 D CB -0.186 40.251 40.800 -0.606 0.000 0.948 181 D HN 0.396 nan 8.370 nan 0.000 0.507 182 F N -0.409 119.542 119.950 0.001 0.000 2.603 182 F HA 0.461 4.989 4.527 0.001 0.000 0.317 182 F C 0.335 176.183 175.800 0.080 0.000 1.066 182 F CA -0.892 57.117 58.000 0.014 0.000 0.941 182 F CB 1.834 40.789 39.000 -0.075 0.000 1.291 182 F HN -0.488 nan 8.300 nan 0.000 0.472 183 T N 2.472 117.236 114.554 0.349 0.000 2.848 183 T HA 0.377 4.728 4.350 0.002 0.000 0.285 183 T C -1.086 173.774 174.700 0.266 0.000 0.995 183 T CA -0.527 61.727 62.100 0.256 0.000 0.970 183 T CB 1.604 70.533 68.868 0.103 0.000 0.976 183 T HN 0.484 nan 8.240 nan 0.000 0.441 184 L N 3.595 124.884 121.223 0.110 0.000 2.584 184 L HA 0.186 4.527 4.340 0.002 0.000 0.272 184 L C 0.771 177.509 176.870 -0.221 0.000 1.195 184 L CA 0.736 55.354 54.840 -0.371 0.000 0.920 184 L CB 0.191 42.035 42.059 -0.358 0.000 1.173 184 L HN 0.699 nan 8.230 nan 0.000 0.489 185 D N 4.937 125.173 120.400 -0.274 0.000 2.628 185 D HA 0.085 4.726 4.640 0.002 0.000 0.258 185 D C -0.536 175.772 176.300 0.014 0.000 1.165 185 D CA 0.854 54.813 54.000 -0.070 0.000 0.991 185 D CB 0.218 41.028 40.800 0.017 0.000 1.104 185 D HN 0.538 nan 8.370 nan 0.000 0.438 186 W N 0.265 121.478 121.300 -0.145 0.000 2.950 186 W HA 0.650 5.311 4.660 0.002 0.000 0.340 186 W C -1.460 174.987 176.519 -0.119 0.000 1.139 186 W CA -0.879 56.393 57.345 -0.123 0.000 1.188 186 W CB 0.283 29.685 29.460 -0.097 0.000 1.426 186 W HN -0.200 nan 8.180 nan 0.000 0.531 187 T N 2.140 116.786 114.554 0.153 0.000 2.893 187 T HA 0.266 4.617 4.350 0.002 0.000 0.291 187 T C -1.526 173.289 174.700 0.193 0.000 1.028 187 T CA -0.336 61.788 62.100 0.039 0.000 0.995 187 T CB 2.260 71.065 68.868 -0.105 0.000 1.051 187 T HN 0.351 nan 8.240 nan 0.000 0.470 188 D N 1.293 121.777 120.400 0.139 0.000 2.542 188 D HA 0.265 4.906 4.640 0.002 0.000 0.252 188 D C 0.031 176.218 176.300 -0.188 0.000 1.222 188 D CA -0.512 53.460 54.000 -0.047 0.000 0.895 188 D CB 0.979 41.714 40.800 -0.109 0.000 1.207 188 D HN 0.303 nan 8.370 nan 0.000 0.558 189 N N 2.906 121.569 118.700 -0.062 0.000 2.322 189 N HA 0.011 4.752 4.740 0.002 0.000 0.194 189 N C 0.103 175.740 175.510 0.211 0.000 1.126 189 N CA -0.056 53.064 53.050 0.117 0.000 0.845 189 N CB 0.114 38.651 38.487 0.084 0.000 0.976 189 N HN 0.487 nan 8.380 nan 0.000 0.475 190 F N 0.694 120.755 119.950 0.184 0.000 3.004 190 F HA -0.230 4.297 4.527 0.001 0.000 0.264 190 F C 0.640 176.513 175.800 0.121 0.000 0.979 190 F CA 0.047 58.128 58.000 0.135 0.000 0.896 190 F CB -1.439 37.614 39.000 0.088 0.000 0.813 190 F HN 0.061 nan 8.300 nan 0.000 0.804 191 D N -0.491 120.035 120.400 0.211 0.000 2.349 191 D HA 0.052 4.693 4.640 0.002 0.000 0.224 191 D C 1.328 177.732 176.300 0.173 0.000 1.029 191 D CA 1.480 55.579 54.000 0.166 0.000 0.879 191 D CB 0.490 41.355 40.800 0.108 0.000 0.906 191 D HN 0.450 nan 8.370 nan 0.000 0.528 192 T N -1.324 113.361 114.554 0.218 0.000 2.676 192 T HA 0.220 4.571 4.350 0.002 0.000 0.308 192 T C -2.056 172.835 174.700 0.320 0.000 1.740 192 T CA -0.799 61.442 62.100 0.235 0.000 0.982 192 T CB 0.233 69.202 68.868 0.169 0.000 1.724 192 T HN -0.166 nan 8.240 nan 0.000 0.497 193 F N 2.800 122.853 119.950 0.172 0.000 2.411 193 F HA 0.553 5.081 4.527 0.001 0.000 0.350 193 F C 0.078 175.990 175.800 0.187 0.000 1.114 193 F CA -0.820 57.295 58.000 0.192 0.000 1.135 193 F CB 0.943 40.023 39.000 0.132 0.000 1.120 193 F HN 0.466 nan 8.300 nan 0.000 0.495 194 D N 4.408 124.585 120.400 -0.371 0.000 2.467 194 D HA 0.219 4.860 4.640 0.002 0.000 0.220 194 D C 1.139 177.179 176.300 -0.434 0.000 1.103 194 D CA -0.064 53.783 54.000 -0.254 0.000 0.886 194 D CB 1.131 41.864 40.800 -0.112 0.000 1.025 194 D HN 0.796 nan 8.370 nan 0.000 0.514 195 G N 1.821 110.475 108.800 -0.243 0.000 2.625 195 G HA2 -0.189 3.772 3.960 0.002 0.000 0.214 195 G HA3 -0.189 3.772 3.960 0.002 0.000 0.214 195 G C 1.314 176.154 174.900 -0.099 0.000 1.132 195 G CA 0.854 45.900 45.100 -0.091 0.000 0.782 195 G HN 0.492 nan 8.290 nan 0.000 0.538 196 S N -0.756 114.854 115.700 -0.150 0.000 2.524 196 S HA 0.169 4.640 4.470 0.002 0.000 0.216 196 S C 1.914 176.355 174.600 -0.265 0.000 0.987 196 S CA 0.512 58.615 58.200 -0.161 0.000 0.909 196 S CB 0.261 63.372 63.200 -0.149 0.000 0.781 196 S HN 0.397 nan 8.310 nan 0.000 0.521 197 R N -0.616 119.662 120.500 -0.369 0.000 2.167 197 R HA 0.385 4.726 4.340 0.002 0.000 0.195 197 R C -0.635 175.273 176.300 -0.653 0.000 1.027 197 R CA 0.053 55.773 56.100 -0.633 0.000 1.114 197 R CB 0.320 30.092 30.300 -0.880 0.000 1.075 197 R HN 0.439 nan 8.270 nan 0.000 0.538 198 W N -0.533 120.558 121.300 -0.348 0.000 2.655 198 W HA 0.704 5.365 4.660 0.001 0.000 0.358 198 W C 0.019 176.387 176.519 -0.252 0.000 1.100 198 W CA -0.832 56.343 57.345 -0.284 0.000 1.195 198 W CB 1.369 30.689 29.460 -0.234 0.000 1.403 198 W HN 0.106 nan 8.180 nan 0.000 0.589 199 G N 0.651 109.364 108.800 -0.145 0.000 2.533 199 G HA2 0.705 4.666 3.960 0.002 0.000 0.304 199 G HA3 0.705 4.666 3.960 0.002 0.000 0.304 199 G C -1.634 173.204 174.900 -0.103 0.000 1.263 199 G CA -1.192 43.733 45.100 -0.291 0.000 0.964 199 G HN 0.311 nan 8.290 nan 0.000 0.479 200 K N 0.496 120.994 120.400 0.163 0.000 2.235 200 K HA 0.512 4.833 4.320 0.002 0.000 0.266 200 K C 0.378 177.112 176.600 0.224 0.000 0.980 200 K CA -0.595 55.777 56.287 0.141 0.000 0.849 200 K CB 2.217 34.691 32.500 -0.043 0.000 1.098 200 K HN 0.552 nan 8.250 nan 0.000 0.445 201 G N 1.724 110.553 108.800 0.048 0.000 2.442 201 G HA2 0.154 4.115 3.960 0.002 0.000 0.249 201 G HA3 0.154 4.115 3.960 0.002 0.000 0.249 201 G C -0.488 174.085 174.900 -0.544 0.000 1.263 201 G CA -0.328 44.404 45.100 -0.613 0.000 0.846 201 G HN 0.835 nan 8.290 nan 0.000 0.555 202 D N 0.003 120.168 120.400 -0.392 0.000 2.735 202 D HA 0.409 5.050 4.640 0.002 0.000 0.291 202 D C -0.312 176.040 176.300 0.087 0.000 1.205 202 D CA -0.858 53.068 54.000 -0.124 0.000 0.777 202 D CB 0.061 40.884 40.800 0.039 0.000 1.234 202 D HN 0.624 nan 8.370 nan 0.000 0.520 203 W N -0.243 121.059 121.300 0.004 0.000 3.019 203 W HA 0.808 5.469 4.660 0.002 0.000 0.412 203 W C -1.473 175.008 176.519 -0.063 0.000 1.087 203 W CA -1.031 56.304 57.345 -0.016 0.000 1.170 203 W CB 0.771 30.229 29.460 -0.003 0.000 1.483 203 W HN 0.053 nan 8.180 nan 0.000 0.606 204 T N 0.117 114.874 114.554 0.339 0.000 2.739 204 T HA 0.697 5.048 4.350 0.002 0.000 0.303 204 T C -2.001 172.790 174.700 0.152 0.000 1.389 204 T CA -0.644 61.470 62.100 0.024 0.000 1.001 204 T CB 0.798 69.599 68.868 -0.113 0.000 1.436 204 T HN 0.977 nan 8.240 nan 0.000 0.500 205 F N -0.421 119.534 119.950 0.010 0.000 2.643 205 F HA 0.676 5.204 4.527 0.001 0.000 0.314 205 F C -0.642 175.139 175.800 -0.032 0.000 1.096 205 F CA -1.348 56.640 58.000 -0.019 0.000 0.953 205 F CB 0.448 39.413 39.000 -0.060 0.000 1.345 205 F HN 0.332 nan 8.300 nan 0.000 0.468 206 D N 1.009 121.568 120.400 0.264 0.000 2.450 206 D HA 0.374 5.015 4.640 0.002 0.000 0.247 206 D C 1.121 177.557 176.300 0.228 0.000 1.162 206 D CA 1.817 55.918 54.000 0.168 0.000 0.879 206 D CB 1.018 41.899 40.800 0.136 0.000 1.163 206 D HN 1.142 nan 8.370 nan 0.000 0.472 207 G N 2.604 111.485 108.800 0.135 0.000 2.179 207 G HA2 -0.252 3.709 3.960 0.002 0.000 0.220 207 G HA3 -0.252 3.709 3.960 0.002 0.000 0.220 207 G C 0.356 175.377 174.900 0.202 0.000 0.990 207 G CA -0.352 44.867 45.100 0.198 0.000 0.646 207 G HN 0.566 nan 8.290 nan 0.000 0.517 208 N N 0.308 118.960 118.700 -0.080 0.000 2.426 208 N HA 0.394 5.135 4.740 0.002 0.000 0.275 208 N C 1.135 176.579 175.510 -0.110 0.000 1.019 208 N CA -0.623 52.286 53.050 -0.234 0.000 0.941 208 N CB 1.073 38.873 38.487 -1.146 0.000 1.123 208 N HN 0.294 nan 8.380 nan 0.000 0.486 209 R N 2.179 122.661 120.500 -0.029 0.000 2.276 209 R HA 0.035 4.376 4.340 0.002 0.000 0.203 209 R C 0.568 176.871 176.300 0.005 0.000 1.017 209 R CA 0.422 56.491 56.100 -0.050 0.000 1.010 209 R CB 0.185 30.357 30.300 -0.213 0.000 0.900 209 R HN 0.513 nan 8.270 nan 0.000 0.469 210 V N -2.787 117.098 119.914 -0.048 0.000 3.113 210 V HA 0.471 4.592 4.120 0.002 0.000 0.316 210 V C -1.122 174.915 176.094 -0.094 0.000 1.125 210 V CA -1.133 61.168 62.300 0.000 0.000 1.026 210 V CB 2.306 34.143 31.823 0.022 0.000 1.080 210 V HN -0.154 nan 8.190 nan 0.000 0.444 211 D N 2.242 122.606 120.400 -0.060 0.000 2.303 211 D HA 0.488 5.129 4.640 0.002 0.000 0.236 211 D C -0.378 175.843 176.300 -0.131 0.000 1.068 211 D CA -0.007 53.933 54.000 -0.099 0.000 0.830 211 D CB 1.890 42.657 40.800 -0.055 0.000 1.109 211 D HN 0.582 nan 8.370 nan 0.000 0.496 212 L N 1.825 122.911 121.223 -0.228 0.000 2.360 212 L HA 0.264 4.605 4.340 0.002 0.000 0.276 212 L C 0.965 177.689 176.870 -0.243 0.000 1.121 212 L CA 0.204 54.869 54.840 -0.291 0.000 0.845 212 L CB 0.878 42.609 42.059 -0.545 0.000 1.143 212 L HN 0.204 nan 8.230 nan 0.000 0.452 213 T N -0.621 113.828 114.554 -0.176 0.000 2.906 213 T HA 0.220 4.571 4.350 0.002 0.000 0.295 213 T C 0.475 175.105 174.700 -0.117 0.000 1.061 213 T CA -0.696 61.332 62.100 -0.121 0.000 1.000 213 T CB 1.507 70.338 68.868 -0.063 0.000 1.103 213 T HN 0.722 nan 8.240 nan 0.000 0.486 214 D N 2.214 122.564 120.400 -0.084 0.000 2.312 214 D HA -0.024 4.617 4.640 0.002 0.000 0.211 214 D C 1.476 177.733 176.300 -0.073 0.000 0.964 214 D CA 0.577 54.522 54.000 -0.092 0.000 0.877 214 D CB -0.002 40.768 40.800 -0.050 0.000 0.924 214 D HN 0.415 nan 8.370 nan 0.000 0.515 215 K N 0.552 120.936 120.400 -0.026 0.000 2.365 215 K HA 0.066 4.387 4.320 0.002 0.000 0.199 215 K C 0.583 177.241 176.600 0.096 0.000 1.045 215 K CA 0.543 56.853 56.287 0.039 0.000 0.962 215 K CB -0.243 32.281 32.500 0.039 0.000 0.759 215 K HN 0.176 nan 8.250 nan 0.000 0.469 216 N N -0.201 118.483 118.700 -0.026 0.000 2.321 216 N HA 0.232 4.973 4.740 0.002 0.000 0.242 216 N C -1.116 174.143 175.510 -0.417 0.000 1.141 216 N CA -0.096 52.885 53.050 -0.114 0.000 0.864 216 N CB 0.619 39.041 38.487 -0.109 0.000 1.100 216 N HN 0.013 nan 8.380 nan 0.000 0.510 217 I N 1.555 121.866 120.570 -0.432 0.000 2.512 217 I HA 0.337 4.508 4.170 0.002 0.000 0.287 217 I C -1.347 174.474 176.117 -0.492 0.000 1.069 217 I CA -0.892 60.064 61.300 -0.574 0.000 1.056 217 I CB 1.008 38.752 38.000 -0.427 0.000 1.229 217 I HN 0.012 nan 8.210 nan 0.000 0.429 218 Y N 2.961 123.133 120.300 -0.215 0.000 2.713 218 Y HA 0.647 5.198 4.550 0.001 0.000 0.335 218 Y C -0.572 175.276 175.900 -0.087 0.000 1.222 218 Y CA -1.474 56.538 58.100 -0.147 0.000 1.061 218 Y CB 0.639 39.055 38.460 -0.073 0.000 1.314 218 Y HN 0.440 nan 8.280 nan 0.000 0.453 219 S N 1.275 117.116 115.700 0.235 0.000 2.593 219 S HA 0.903 5.374 4.470 0.002 0.000 0.297 219 S C -0.827 173.901 174.600 0.213 0.000 1.112 219 S CA -0.842 57.473 58.200 0.192 0.000 1.043 219 S CB 2.127 65.463 63.200 0.226 0.000 1.054 219 S HN 0.826 nan 8.310 nan 0.000 0.516 220 R N 0.507 121.120 120.500 0.189 0.000 2.560 220 R HA 0.209 4.551 4.340 0.002 0.000 0.267 220 R C -1.605 174.795 176.300 0.167 0.000 1.150 220 R CA -0.367 55.847 56.100 0.191 0.000 0.997 220 R CB 1.130 31.592 30.300 0.270 0.000 1.250 220 R HN 0.933 nan 8.270 nan 0.000 0.433 221 D N 2.125 122.606 120.400 0.134 0.000 2.697 221 D HA -0.193 4.448 4.640 0.002 0.000 0.235 221 D C 0.492 176.859 176.300 0.111 0.000 1.167 221 D CA 2.095 56.159 54.000 0.107 0.000 0.656 221 D CB -0.770 40.087 40.800 0.095 0.000 1.025 221 D HN 1.072 nan 8.370 nan 0.000 0.419 225 I N 4.906 125.212 120.570 -0.440 0.000 2.465 225 I HA 0.472 4.643 4.170 0.002 0.000 0.291 225 I C -0.448 175.281 176.117 -0.647 0.000 1.014 225 I CA -0.649 60.307 61.300 -0.575 0.000 1.093 225 I CB 2.084 39.707 38.000 -0.628 0.000 1.267 225 I HN 0.347 nan 8.210 nan 0.000 0.431 226 L N 5.678 126.579 121.223 -0.537 0.000 2.296 226 L HA 0.766 5.107 4.340 0.002 0.000 0.286 226 L C 0.011 176.647 176.870 -0.390 0.000 1.023 226 L CA -0.559 54.026 54.840 -0.426 0.000 0.812 226 L CB 1.681 43.562 42.059 -0.295 0.000 1.223 226 L HN 0.674 nan 8.230 nan 0.000 0.421 227 A N 4.672 127.279 122.820 -0.354 0.000 2.355 227 A HA 0.723 5.044 4.320 0.002 0.000 0.324 227 A C -0.980 176.418 177.584 -0.309 0.000 1.117 227 A CA -0.515 51.293 52.037 -0.383 0.000 0.785 227 A CB 1.680 20.566 19.000 -0.189 0.000 1.254 227 A HN 0.723 nan 8.150 nan 0.000 0.453 228 L N 3.114 124.103 121.223 -0.391 0.000 2.324 228 L HA 0.579 4.920 4.340 0.002 0.000 0.274 228 L C -0.148 176.620 176.870 -0.170 0.000 1.012 228 L CA -0.087 54.629 54.840 -0.207 0.000 0.859 228 L CB 1.218 43.169 42.059 -0.180 0.000 1.224 228 L HN 1.016 nan 8.230 nan 0.000 0.429 229 T N 0.783 115.317 114.554 -0.032 0.000 2.901 229 T HA 0.521 4.872 4.350 0.002 0.000 0.293 229 T C -0.011 174.808 174.700 0.198 0.000 1.084 229 T CA -0.970 61.159 62.100 0.050 0.000 1.008 229 T CB 1.735 70.627 68.868 0.039 0.000 1.170 229 T HN 0.485 nan 8.240 nan 0.000 0.509 230 R N 0.774 121.407 120.500 0.221 0.000 2.679 230 R HA 0.207 4.548 4.340 0.002 0.000 0.268 230 R C 0.063 176.387 176.300 0.040 0.000 1.044 230 R CA -0.618 55.598 56.100 0.192 0.000 1.105 230 R CB 0.272 30.628 30.300 0.092 0.000 0.989 230 R HN 0.524 nan 8.270 nan 0.000 0.447 231 K N 1.280 121.628 120.400 -0.087 0.000 2.437 231 K HA -0.064 4.257 4.320 0.002 0.000 0.277 231 K C 0.533 177.105 176.600 -0.046 0.000 1.073 231 K CA 1.410 57.653 56.287 -0.074 0.000 1.105 231 K CB -0.161 32.253 32.500 -0.144 0.000 0.881 231 K HN 0.786 nan 8.250 nan 0.000 0.475 232 G N 3.721 112.514 108.800 -0.012 0.000 2.149 232 G HA2 -0.261 3.700 3.960 0.002 0.000 0.235 232 G HA3 -0.261 3.700 3.960 0.002 0.000 0.235 232 G C 0.016 174.925 174.900 0.014 0.000 1.018 232 G CA 0.365 45.463 45.100 -0.002 0.000 0.728 232 G HN 0.635 nan 8.290 nan 0.000 0.508 233 Q N -0.702 119.119 119.800 0.034 0.000 2.141 233 Q HA 0.224 4.565 4.340 0.002 0.000 0.295 233 Q C -0.646 175.406 176.000 0.086 0.000 0.870 233 Q CA -0.331 55.504 55.803 0.054 0.000 1.096 233 Q CB 0.650 29.420 28.738 0.054 0.000 1.288 233 Q HN 0.533 nan 8.270 nan 0.000 0.418 234 E N 0.963 121.215 120.200 0.087 0.000 2.003 234 E HA 0.359 4.710 4.350 0.002 0.000 0.279 234 E C -0.689 176.014 176.600 0.172 0.000 1.132 234 E CA 0.120 56.600 56.400 0.134 0.000 0.888 234 E CB 1.097 30.864 29.700 0.112 0.000 1.056 234 E HN -0.021 nan 8.360 nan 0.000 0.399 235 S N 1.758 117.614 115.700 0.259 0.000 2.586 235 S HA 0.451 4.922 4.470 0.002 0.000 0.277 235 S C -1.858 172.989 174.600 0.413 0.000 1.131 235 S CA -0.909 57.428 58.200 0.229 0.000 0.848 235 S CB 0.552 63.814 63.200 0.102 0.000 1.091 235 S HN 0.437 nan 8.310 nan 0.000 0.453 236 F N 3.192 123.177 119.950 0.059 0.000 2.564 236 F HA 0.513 5.041 4.527 0.001 0.000 0.368 236 F C 0.397 176.128 175.800 -0.114 0.000 1.127 236 F CA -0.680 57.305 58.000 -0.025 0.000 1.170 236 F CB 0.406 39.409 39.000 0.006 0.000 1.397 236 F HN 0.569 nan 8.300 nan 0.000 0.493 237 N N 2.459 120.913 118.700 -0.410 0.000 2.280 237 N HA 0.090 4.831 4.740 0.002 0.000 0.192 237 N C 1.234 176.392 175.510 -0.586 0.000 1.109 237 N CA 0.397 53.209 53.050 -0.397 0.000 0.855 237 N CB 0.626 39.000 38.487 -0.187 0.000 0.974 237 N HN 0.751 nan 8.380 nan 0.000 0.482 238 G N 0.404 108.628 108.800 -0.958 0.000 2.467 238 G HA2 0.087 4.048 3.960 0.002 0.000 0.243 238 G HA3 0.087 4.048 3.960 0.002 0.000 0.243 238 G C -0.123 174.317 174.900 -0.765 0.000 1.521 238 G CA 0.008 44.647 45.100 -0.769 0.000 1.055 238 G HN 0.154 nan 8.290 nan 0.000 0.553 239 Q N -1.512 118.056 119.800 -0.387 0.000 2.359 239 Q HA 0.440 4.781 4.340 0.002 0.000 0.274 239 Q C -1.241 174.883 176.000 0.208 0.000 1.074 239 Q CA -0.830 54.919 55.803 -0.089 0.000 0.810 239 Q CB 2.949 31.648 28.738 -0.066 0.000 1.342 239 Q HN 0.263 nan 8.270 nan 0.000 0.427 240 V N 4.061 124.122 119.914 0.245 0.000 2.470 240 V HA 0.167 4.288 4.120 0.002 0.000 0.276 240 V C -1.455 174.570 176.094 -0.115 0.000 1.040 240 V CA -0.969 61.385 62.300 0.091 0.000 1.008 240 V CB -0.080 31.832 31.823 0.149 0.000 0.990 240 V HN 0.686 nan 8.190 nan 0.000 0.477 241 P HA 0.217 nan 4.420 nan 0.000 0.271 241 P C -0.578 176.677 177.300 -0.076 0.000 1.244 241 P CA -0.399 62.601 63.100 -0.167 0.000 0.793 241 P CB 0.909 32.483 31.700 -0.210 0.000 0.984 242 R N 0.321 120.798 120.500 -0.038 0.000 2.474 242 R HA 0.301 4.642 4.340 0.002 0.000 0.295 242 R C -0.185 175.997 176.300 -0.195 0.000 0.980 242 R CA -0.553 55.484 56.100 -0.105 0.000 0.934 242 R CB 0.683 30.945 30.300 -0.063 0.000 1.101 242 R HN 0.398 nan 8.270 nan 0.000 0.469 243 D N 2.193 122.340 120.400 -0.420 0.000 2.557 243 D HA 0.096 4.737 4.640 0.002 0.000 0.236 243 D C -0.673 175.486 176.300 -0.235 0.000 1.154 243 D CA -0.261 53.383 54.000 -0.595 0.000 0.985 243 D CB 0.166 40.348 40.800 -1.031 0.000 1.010 243 D HN 0.332 nan 8.370 nan 0.000 0.516 244 D N 0.000 120.330 120.400 -0.116 0.000 6.856 244 D HA 0.000 4.641 4.640 0.002 0.000 0.175 244 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 244 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 244 D HN 0.000 nan 8.370 nan 0.000 0.683