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 3mgo_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.853 174.900 -0.079 0.000 0.946 1 G CA 0.000 45.110 45.100 0.016 0.000 0.502 2 S N 1.004 116.580 115.700 -0.206 0.000 2.565 2 S HA 0.618 5.087 4.470 -0.001 0.000 0.276 2 S C -0.491 173.823 174.600 -0.477 0.000 1.326 2 S CA -0.280 57.805 58.200 -0.192 0.000 1.045 2 S CB 0.101 63.230 63.200 -0.118 0.000 0.918 2 S HN 0.442 nan 8.310 nan 0.000 0.505 3 H N 0.753 119.798 119.070 -0.041 0.000 2.946 3 H HA 0.607 5.162 4.556 -0.002 0.000 0.365 3 H C -0.741 174.556 175.328 -0.052 0.000 1.197 3 H CA -0.675 55.327 56.048 -0.076 0.000 1.131 3 H CB 1.829 31.473 29.762 -0.197 0.000 1.849 3 H HN 0.715 nan 8.280 nan 0.000 0.555 4 S N 0.874 116.643 115.700 0.115 0.000 2.556 4 S HA 0.594 5.063 4.470 -0.001 0.000 0.271 4 S C -0.870 173.804 174.600 0.124 0.000 1.135 4 S CA -0.949 57.311 58.200 0.099 0.000 0.858 4 S CB 2.712 65.957 63.200 0.074 0.000 1.114 4 S HN 0.609 nan 8.310 nan 0.000 0.468 5 M N 2.277 121.963 119.600 0.144 0.000 2.395 5 M HA 0.663 5.142 4.480 -0.001 0.000 0.307 5 M C -1.584 174.794 176.300 0.130 0.000 1.091 5 M CA -0.370 55.033 55.300 0.172 0.000 0.919 5 M CB 1.618 34.361 32.600 0.237 0.000 1.662 5 M HN 0.821 nan 8.290 nan 0.000 0.440 6 R N 3.236 123.746 120.500 0.018 0.000 2.698 6 R HA 0.461 4.800 4.340 -0.001 0.000 0.275 6 R C -2.144 173.856 176.300 -0.499 0.000 1.001 6 R CA -0.630 55.337 56.100 -0.221 0.000 0.896 6 R CB 2.036 32.109 30.300 -0.379 0.000 1.218 6 R HN 0.724 nan 8.270 nan 0.000 0.462 7 Y N 1.115 121.068 120.300 -0.579 0.000 2.376 7 Y HA 0.486 5.035 4.550 -0.001 0.000 0.340 7 Y C -0.408 174.853 175.900 -1.066 0.000 0.965 7 Y CA -0.583 57.063 58.100 -0.756 0.000 1.078 7 Y CB 1.610 39.588 38.460 -0.803 0.000 1.193 7 Y HN 0.371 nan 8.280 nan 0.000 0.452 8 F N 3.843 123.487 119.950 -0.509 0.000 2.467 8 F HA 0.562 5.088 4.527 -0.001 0.000 0.336 8 F C -1.052 174.375 175.800 -0.623 0.000 1.123 8 F CA -1.007 56.759 58.000 -0.390 0.000 0.964 8 F CB 0.925 39.809 39.000 -0.193 0.000 1.136 8 F HN 0.218 nan 8.300 nan 0.000 0.447 9 F N 0.951 120.937 119.950 0.060 0.000 2.493 9 F HA 0.597 5.123 4.527 -0.001 0.000 0.329 9 F C -0.036 175.728 175.800 -0.060 0.000 1.126 9 F CA -0.830 57.108 58.000 -0.103 0.000 0.937 9 F CB 2.200 41.165 39.000 -0.059 0.000 1.146 9 F HN 0.238 nan 8.300 nan 0.000 0.442 10 T N 1.452 115.977 114.554 -0.047 0.000 2.812 10 T HA 0.438 4.787 4.350 -0.001 0.000 0.282 10 T C -0.810 173.927 174.700 0.061 0.000 0.990 10 T CA -0.791 61.333 62.100 0.041 0.000 0.960 10 T CB 1.600 70.468 68.868 -0.001 0.000 0.948 10 T HN 0.492 nan 8.240 nan 0.000 0.438 11 S N 2.571 118.420 115.700 0.247 0.000 2.552 11 S HA 0.667 5.136 4.470 -0.001 0.000 0.314 11 S C -0.846 173.900 174.600 0.244 0.000 1.099 11 S CA -0.541 57.857 58.200 0.330 0.000 1.070 11 S CB 0.508 64.017 63.200 0.515 0.000 0.998 11 S HN 0.493 nan 8.310 nan 0.000 0.474 12 V N 5.113 125.141 119.914 0.190 0.000 2.407 12 V HA 0.463 4.582 4.120 -0.001 0.000 0.291 12 V C 0.197 176.371 176.094 0.134 0.000 1.018 12 V CA -0.905 61.477 62.300 0.138 0.000 0.842 12 V CB 1.534 33.406 31.823 0.081 0.000 0.996 12 V HN 0.972 nan 8.190 nan 0.000 0.426 13 S N 5.269 121.055 115.700 0.143 0.000 2.549 13 S HA 0.466 4.936 4.470 -0.001 0.000 0.279 13 S C 0.060 174.713 174.600 0.088 0.000 1.321 13 S CA -0.656 57.621 58.200 0.128 0.000 1.054 13 S CB 0.445 63.740 63.200 0.158 0.000 0.899 13 S HN 0.758 nan 8.310 nan 0.000 0.497 14 R N 1.860 122.404 120.500 0.074 0.000 2.587 14 R HA 0.330 4.669 4.340 -0.001 0.000 0.283 14 R C -3.068 173.260 176.300 0.047 0.000 1.472 14 R CA -1.877 54.253 56.100 0.050 0.000 1.578 14 R CB 0.156 30.482 30.300 0.042 0.000 1.130 14 R HN 0.405 nan 8.270 nan 0.000 0.602 15 P HA -0.058 nan 4.420 nan 0.000 0.260 15 P C 0.961 178.280 177.300 0.032 0.000 1.185 15 P CA 1.291 64.419 63.100 0.046 0.000 0.763 15 P CB 0.714 32.445 31.700 0.052 0.000 0.776 16 G N 3.791 112.608 108.800 0.030 0.000 2.234 16 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.260 16 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.260 16 G C 0.885 175.797 174.900 0.020 0.000 0.987 16 G CA -0.188 44.926 45.100 0.022 0.000 0.625 16 G HN 0.566 nan 8.290 nan 0.000 0.532 17 R N 0.495 121.009 120.500 0.023 0.000 2.468 17 R HA 0.486 4.825 4.340 -0.001 0.000 0.280 17 R C 1.303 177.618 176.300 0.024 0.000 0.963 17 R CA 0.629 56.742 56.100 0.020 0.000 1.083 17 R CB 0.632 30.943 30.300 0.018 0.000 1.200 17 R HN 1.424 nan 8.270 nan 0.000 0.541 18 G N 1.289 110.106 108.800 0.028 0.000 2.416 18 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.203 18 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.203 18 G C -1.037 173.887 174.900 0.041 0.000 1.227 18 G CA -0.903 44.215 45.100 0.031 0.000 1.041 18 G HN 0.085 nan 8.290 nan 0.000 0.546 19 E N 2.140 122.367 120.200 0.046 0.000 2.398 19 E HA 0.321 4.670 4.350 -0.001 0.000 0.263 19 E C -1.848 174.799 176.600 0.078 0.000 1.046 19 E CA -0.956 55.480 56.400 0.060 0.000 0.908 19 E CB 0.707 30.444 29.700 0.061 0.000 0.963 19 E HN 0.379 nan 8.360 nan 0.000 0.431 20 P HA 0.033 nan 4.420 nan 0.000 0.269 20 P C -0.108 177.285 177.300 0.155 0.000 1.209 20 P CA -0.130 63.046 63.100 0.127 0.000 0.776 20 P CB 0.520 32.313 31.700 0.155 0.000 0.876 21 R N 2.639 123.225 120.500 0.144 0.000 2.389 21 R HA 0.351 4.691 4.340 -0.001 0.000 0.295 21 R C -1.226 175.218 176.300 0.239 0.000 1.075 21 R CA -0.017 56.171 56.100 0.148 0.000 1.005 21 R CB -0.630 29.720 30.300 0.082 0.000 0.987 21 R HN 0.421 nan 8.270 nan 0.000 0.452 22 F N 5.874 125.883 119.950 0.099 0.000 2.518 22 F HA 0.572 5.098 4.527 -0.001 0.000 0.323 22 F C -1.228 174.659 175.800 0.146 0.000 1.129 22 F CA -0.926 57.160 58.000 0.143 0.000 0.920 22 F CB 1.066 40.183 39.000 0.195 0.000 1.160 22 F HN 0.416 nan 8.300 nan 0.000 0.440 23 I N 5.563 125.800 120.570 -0.555 0.000 2.499 23 I HA 0.674 4.843 4.170 -0.001 0.000 0.288 23 I C -0.892 174.888 176.117 -0.563 0.000 1.048 23 I CA -0.897 60.166 61.300 -0.396 0.000 1.062 23 I CB 1.986 39.870 38.000 -0.194 0.000 1.238 23 I HN 0.749 nan 8.210 nan 0.000 0.426 24 A N 6.289 128.926 122.820 -0.305 0.000 2.343 24 A HA 0.894 5.213 4.320 -0.001 0.000 0.316 24 A C -0.807 176.673 177.584 -0.173 0.000 1.104 24 A CA -0.572 51.297 52.037 -0.280 0.000 0.768 24 A CB 1.632 20.629 19.000 -0.004 0.000 1.213 24 A HN 0.595 nan 8.150 nan 0.000 0.456 25 V N -0.348 119.435 119.914 -0.218 0.000 2.876 25 V HA 0.989 5.109 4.120 -0.001 0.000 0.312 25 V C 0.038 176.039 176.094 -0.155 0.000 1.085 25 V CA -0.142 62.078 62.300 -0.134 0.000 0.945 25 V CB 1.520 33.336 31.823 -0.012 0.000 1.017 25 V HN 1.472 nan 8.190 nan 0.000 0.428 26 G N 1.881 110.436 108.800 -0.409 0.000 2.513 26 G HA2 0.708 4.667 3.960 -0.001 0.000 0.317 26 G HA3 0.708 4.667 3.960 -0.001 0.000 0.317 26 G C -1.989 172.664 174.900 -0.412 0.000 1.277 26 G CA -0.645 44.017 45.100 -0.730 0.000 0.955 26 G HN 0.676 nan 8.290 nan 0.000 0.484 27 Y N 0.327 120.623 120.300 -0.006 0.000 2.499 27 Y HA 0.536 5.086 4.550 -0.001 0.000 0.347 27 Y C -0.109 175.996 175.900 0.340 0.000 0.987 27 Y CA -0.781 57.490 58.100 0.286 0.000 1.044 27 Y CB 2.943 41.557 38.460 0.256 0.000 1.245 27 Y HN 0.360 nan 8.280 nan 0.000 0.461 28 V N 4.255 124.448 119.914 0.466 0.000 2.378 28 V HA 0.286 4.405 4.120 -0.001 0.000 0.288 28 V C -0.288 175.996 176.094 0.316 0.000 1.016 28 V CA -0.753 61.702 62.300 0.260 0.000 0.840 28 V CB 0.723 32.587 31.823 0.067 0.000 0.994 28 V HN 0.977 nan 8.190 nan 0.000 0.431 29 D N 3.434 123.988 120.400 0.256 0.000 3.771 29 D HA -0.236 4.403 4.640 -0.001 0.000 0.145 29 D C 0.553 177.031 176.300 0.297 0.000 0.892 29 D CA 1.819 55.953 54.000 0.223 0.000 1.080 29 D CB -0.329 40.611 40.800 0.233 0.000 0.498 29 D HN 0.686 nan 8.370 nan 0.000 0.499 30 D N 0.704 121.315 120.400 0.351 0.000 2.427 30 D HA 0.170 4.809 4.640 -0.001 0.000 0.224 30 D C -0.299 176.442 176.300 0.735 0.000 1.157 30 D CA 0.450 54.729 54.000 0.464 0.000 0.828 30 D CB 0.206 41.167 40.800 0.268 0.000 0.974 30 D HN 0.068 nan 8.370 nan 0.000 0.498 31 T N 0.705 115.651 114.554 0.653 0.000 2.809 31 T HA 0.193 4.542 4.350 -0.001 0.000 0.284 31 T C -0.095 174.765 174.700 0.266 0.000 0.992 31 T CA -0.627 61.753 62.100 0.467 0.000 0.957 31 T CB 2.622 71.738 68.868 0.413 0.000 0.942 31 T HN -0.059 nan 8.240 nan 0.000 0.439 32 Q N 2.389 122.091 119.800 -0.163 0.000 2.327 32 Q HA 0.347 4.686 4.340 -0.001 0.000 0.254 32 Q C -0.291 175.619 176.000 -0.149 0.000 0.952 32 Q CA -0.258 55.178 55.803 -0.612 0.000 0.884 32 Q CB 0.387 28.593 28.738 -0.887 0.000 1.224 32 Q HN 0.821 nan 8.270 nan 0.000 0.422 33 F N 1.972 121.716 119.950 -0.344 0.000 2.876 33 F HA 0.317 4.844 4.527 -0.001 0.000 0.344 33 F C -0.573 175.075 175.800 -0.252 0.000 1.029 33 F CA -0.331 57.435 58.000 -0.389 0.000 1.154 33 F CB 0.294 38.946 39.000 -0.580 0.000 1.040 33 F HN 0.204 nan 8.300 nan 0.000 0.576 34 V N 0.339 119.776 119.914 -0.794 0.000 3.188 34 V HA 0.951 5.070 4.120 -0.001 0.000 0.305 34 V C -1.167 174.746 176.094 -0.303 0.000 1.232 34 V CA -1.102 60.946 62.300 -0.420 0.000 1.043 34 V CB 1.976 33.576 31.823 -0.372 0.000 1.068 34 V HN 0.625 nan 8.190 nan 0.000 0.439 35 R N 1.112 121.551 120.500 -0.101 0.000 2.690 35 R HA 0.818 5.157 4.340 -0.001 0.000 0.269 35 R C -2.037 174.326 176.300 0.105 0.000 1.037 35 R CA -0.568 55.502 56.100 -0.049 0.000 0.877 35 R CB 1.175 31.411 30.300 -0.107 0.000 1.255 35 R HN 1.208 nan 8.270 nan 0.000 0.467 36 F N 1.168 121.092 119.950 -0.044 0.000 2.574 36 F HA 0.550 5.077 4.527 -0.001 0.000 0.313 36 F C -1.624 174.184 175.800 0.012 0.000 1.130 36 F CA -0.658 57.356 58.000 0.022 0.000 0.936 36 F CB 2.387 41.457 39.000 0.117 0.000 1.219 36 F HN 0.721 nan 8.300 nan 0.000 0.445 37 D N 2.870 122.842 120.400 -0.714 0.000 2.505 37 D HA 0.192 4.831 4.640 -0.001 0.000 0.250 37 D C 0.591 176.507 176.300 -0.640 0.000 1.164 37 D CA -0.075 53.639 54.000 -0.476 0.000 0.870 37 D CB 1.972 42.608 40.800 -0.273 0.000 1.160 37 D HN 0.519 nan 8.370 nan 0.000 0.549 38 S N 2.401 117.927 115.700 -0.290 0.000 2.500 38 S HA -0.147 4.322 4.470 -0.001 0.000 0.239 38 S C 0.812 175.363 174.600 -0.082 0.000 0.989 38 S CA 0.811 58.962 58.200 -0.082 0.000 0.951 38 S CB 0.118 63.463 63.200 0.242 0.000 0.759 38 S HN 0.381 nan 8.310 nan 0.000 0.523 39 D N 1.464 121.797 120.400 -0.111 0.000 2.392 39 D HA 0.443 5.082 4.640 -0.001 0.000 0.206 39 D C 0.937 177.177 176.300 -0.099 0.000 1.046 39 D CA 0.512 54.469 54.000 -0.072 0.000 0.865 39 D CB 0.098 40.871 40.800 -0.046 0.000 0.969 39 D HN 0.559 nan 8.370 nan 0.000 0.509 40 A N 0.551 123.275 122.820 -0.161 0.000 2.429 40 A HA 0.459 4.778 4.320 -0.001 0.000 0.242 40 A C 1.543 179.059 177.584 -0.114 0.000 1.088 40 A CA 0.486 52.436 52.037 -0.146 0.000 0.784 40 A CB 0.437 19.320 19.000 -0.195 0.000 1.038 40 A HN 0.146 nan 8.150 nan 0.000 0.501 41 A N 0.531 123.302 122.820 -0.083 0.000 1.930 41 A HA 0.024 4.343 4.320 -0.001 0.000 0.215 41 A C 2.392 179.950 177.584 -0.043 0.000 1.176 41 A CA 1.941 53.946 52.037 -0.053 0.000 0.632 41 A CB -1.059 17.915 19.000 -0.043 0.000 0.819 41 A HN 1.656 nan 8.150 nan 0.000 0.445 42 S N -1.557 114.109 115.700 -0.057 0.000 2.399 42 S HA -0.184 4.285 4.470 -0.001 0.000 0.231 42 S C 0.890 175.500 174.600 0.016 0.000 1.022 42 S CA 1.219 59.401 58.200 -0.030 0.000 0.983 42 S CB -0.336 62.835 63.200 -0.048 0.000 0.803 42 S HN 0.523 nan 8.310 nan 0.000 0.480 43 Q N 0.428 120.229 119.800 0.001 0.000 2.475 43 Q HA -0.132 4.208 4.340 -0.001 0.000 0.280 43 Q C -0.417 175.796 176.000 0.356 0.000 1.234 43 Q CA 0.950 56.841 55.803 0.146 0.000 0.873 43 Q CB -1.472 27.351 28.738 0.142 0.000 1.256 43 Q HN 0.730 nan 8.270 nan 0.000 0.475 44 R N -0.571 120.111 120.500 0.303 0.000 2.808 44 R HA 0.554 4.893 4.340 -0.001 0.000 0.272 44 R C -0.099 176.460 176.300 0.432 0.000 0.995 44 R CA -1.295 54.996 56.100 0.319 0.000 0.917 44 R CB 1.028 31.403 30.300 0.124 0.000 1.217 44 R HN 0.115 nan 8.270 nan 0.000 0.471 45 M N 2.038 121.858 119.600 0.366 0.000 2.217 45 M HA 0.106 4.586 4.480 -0.001 0.000 0.352 45 M C -0.751 175.666 176.300 0.194 0.000 1.376 45 M CA 0.996 56.512 55.300 0.360 0.000 1.107 45 M CB 0.373 33.189 32.600 0.359 0.000 1.723 45 M HN 0.332 nan 8.290 nan 0.000 0.461 46 E N 6.772 127.017 120.200 0.075 0.000 2.227 46 E HA 0.527 4.876 4.350 -0.001 0.000 0.268 46 E C -2.538 173.982 176.600 -0.134 0.000 0.907 46 E CA -2.154 54.134 56.400 -0.187 0.000 0.786 46 E CB 1.125 30.732 29.700 -0.156 0.000 1.191 46 E HN 0.466 nan 8.360 nan 0.000 0.411 47 P HA 0.158 nan 4.420 nan 0.000 0.275 47 P C -0.196 177.030 177.300 -0.122 0.000 1.228 47 P CA -0.353 62.722 63.100 -0.043 0.000 0.786 47 P CB 1.000 32.645 31.700 -0.092 0.000 0.927 48 R N 0.243 120.659 120.500 -0.140 0.000 2.538 48 R HA 0.489 4.829 4.340 -0.001 0.000 0.372 48 R C -0.023 176.166 176.300 -0.185 0.000 0.950 48 R CA -0.224 55.776 56.100 -0.166 0.000 1.168 48 R CB 0.713 30.900 30.300 -0.189 0.000 1.542 48 R HN 0.554 nan 8.270 nan 0.000 0.536 49 A N 1.485 124.141 122.820 -0.275 0.000 2.475 49 A HA 0.613 4.932 4.320 -0.001 0.000 0.301 49 A C -2.089 175.244 177.584 -0.419 0.000 1.059 49 A CA -1.298 50.503 52.037 -0.393 0.000 0.710 49 A CB 1.967 20.531 19.000 -0.727 0.000 1.288 49 A HN -0.198 nan 8.150 nan 0.000 0.408 50 P HA -0.142 nan 4.420 nan 0.000 0.216 50 P C 1.231 178.511 177.300 -0.034 0.000 1.150 50 P CA 1.520 64.577 63.100 -0.071 0.000 0.837 50 P CB -0.144 31.585 31.700 0.049 0.000 0.786 51 W N -0.646 120.684 121.300 0.049 0.000 2.800 51 W HA 0.121 4.781 4.660 -0.000 0.000 0.249 51 W C 1.281 177.842 176.519 0.069 0.000 1.294 51 W CA -0.185 57.188 57.345 0.048 0.000 1.402 51 W CB -1.274 28.200 29.460 0.024 0.000 1.126 51 W HN -0.125 nan 8.180 nan 0.000 0.652 52 I N 1.611 121.986 120.570 -0.325 0.000 3.645 52 I HA 0.003 4.172 4.170 -0.001 0.000 0.300 52 I C 2.031 178.233 176.117 0.142 0.000 1.260 52 I CA 0.782 61.980 61.300 -0.171 0.000 1.365 52 I CB -0.228 37.540 38.000 -0.387 0.000 1.077 52 I HN -0.160 nan 8.210 nan 0.000 0.439 53 E N 0.260 120.538 120.200 0.129 0.000 2.333 53 E HA -0.272 4.077 4.350 -0.001 0.000 0.198 53 E C 1.811 178.557 176.600 0.244 0.000 1.007 53 E CA 1.104 57.635 56.400 0.217 0.000 0.845 53 E CB -0.154 29.584 29.700 0.064 0.000 0.766 53 E HN 0.711 nan 8.360 nan 0.000 0.507 54 Q N 1.025 120.932 119.800 0.177 0.000 2.311 54 Q HA -0.028 4.312 4.340 -0.001 0.000 0.203 54 Q C 0.319 176.409 176.000 0.150 0.000 0.954 54 Q CA 0.450 56.344 55.803 0.151 0.000 0.885 54 Q CB 0.082 28.897 28.738 0.127 0.000 0.963 54 Q HN 0.029 nan 8.270 nan 0.000 0.471 55 E N 1.715 121.981 120.200 0.111 0.000 2.442 55 E HA 0.087 4.436 4.350 -0.001 0.000 0.262 55 E C 0.244 176.953 176.600 0.181 0.000 1.004 55 E CA 0.743 57.125 56.400 -0.031 0.000 0.928 55 E CB 0.631 29.945 29.700 -0.643 0.000 0.937 55 E HN 0.405 nan 8.360 nan 0.000 0.446 56 G N 2.468 111.369 108.800 0.167 0.000 2.621 56 G HA2 0.174 4.133 3.960 -0.001 0.000 0.271 56 G HA3 0.174 4.133 3.960 -0.001 0.000 0.271 56 G C -1.642 173.471 174.900 0.354 0.000 1.236 56 G CA -0.913 44.334 45.100 0.245 0.000 0.958 56 G HN 0.289 nan 8.290 nan 0.000 0.512 57 P HA -0.088 nan 4.420 nan 0.000 0.218 57 P C 1.641 179.098 177.300 0.262 0.000 1.148 57 P CA 0.793 64.080 63.100 0.311 0.000 0.822 57 P CB 0.290 32.108 31.700 0.195 0.000 0.784 58 E N -0.971 119.350 120.200 0.201 0.000 2.077 58 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 58 E C 1.970 178.649 176.600 0.132 0.000 0.989 58 E CA 1.281 57.772 56.400 0.151 0.000 0.800 58 E CB -0.872 28.911 29.700 0.138 0.000 0.746 58 E HN 0.259 nan 8.360 nan 0.000 0.452 59 Y N -0.533 119.769 120.300 0.004 0.000 2.097 59 Y HA -0.252 4.297 4.550 -0.001 0.000 0.282 59 Y C 2.131 177.922 175.900 -0.183 0.000 1.152 59 Y CA 2.403 60.411 58.100 -0.152 0.000 1.136 59 Y CB -0.725 37.554 38.460 -0.301 0.000 0.975 59 Y HN 0.051 nan 8.280 nan 0.000 0.498 60 W N 0.594 122.031 121.300 0.230 0.000 2.402 60 W HA -0.112 4.547 4.660 -0.001 0.000 0.286 60 W C 2.011 178.534 176.519 0.007 0.000 1.221 60 W CA 0.824 58.238 57.345 0.115 0.000 1.257 60 W CB -0.256 29.308 29.460 0.174 0.000 1.120 60 W HN 0.086 nan 8.180 nan 0.000 0.551 61 D N -0.423 120.106 120.400 0.216 0.000 2.097 61 D HA -0.120 4.520 4.640 -0.001 0.000 0.197 61 D C 2.426 178.735 176.300 0.016 0.000 0.984 61 D CA 1.857 55.924 54.000 0.111 0.000 0.826 61 D CB -1.120 39.738 40.800 0.097 0.000 0.973 61 D HN 0.152 nan 8.370 nan 0.000 0.460 62 G N 0.982 109.753 108.800 -0.049 0.000 2.433 62 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.216 62 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.216 62 G C 1.499 176.286 174.900 -0.188 0.000 1.186 62 G CA 0.581 45.608 45.100 -0.122 0.000 0.779 62 G HN 0.131 nan 8.290 nan 0.000 0.543 63 E N 0.480 120.502 120.200 -0.298 0.000 2.085 63 E HA -0.101 4.249 4.350 -0.001 0.000 0.194 63 E C 2.757 179.265 176.600 -0.153 0.000 0.994 63 E CA 1.405 57.624 56.400 -0.300 0.000 0.801 63 E CB -0.899 28.544 29.700 -0.428 0.000 0.743 63 E HN 0.342 nan 8.360 nan 0.000 0.453 64 T N 1.302 115.829 114.554 -0.046 0.000 2.708 64 T HA -0.128 4.221 4.350 -0.001 0.000 0.266 64 T C 1.973 176.601 174.700 -0.121 0.000 1.037 64 T CA 1.201 63.279 62.100 -0.037 0.000 1.146 64 T CB -0.093 68.817 68.868 0.069 0.000 0.865 64 T HN 0.147 nan 8.240 nan 0.000 0.435 65 R N 0.962 121.411 120.500 -0.085 0.000 2.080 65 R HA -0.062 4.277 4.340 -0.001 0.000 0.236 65 R C 2.624 178.857 176.300 -0.113 0.000 1.137 65 R CA 1.439 57.487 56.100 -0.086 0.000 0.943 65 R CB -0.195 30.070 30.300 -0.058 0.000 0.846 65 R HN 0.390 nan 8.270 nan 0.000 0.431 66 K N 0.151 120.479 120.400 -0.120 0.000 2.063 66 K HA -0.125 4.195 4.320 -0.001 0.000 0.208 66 K C 2.102 178.648 176.600 -0.090 0.000 1.048 66 K CA 1.327 57.565 56.287 -0.082 0.000 0.928 66 K CB -0.407 32.021 32.500 -0.120 0.000 0.713 66 K HN 0.035 nan 8.250 nan 0.000 0.442 67 V N 1.916 121.670 119.914 -0.268 0.000 2.490 67 V HA -0.247 3.872 4.120 -0.001 0.000 0.250 67 V C 1.869 177.731 176.094 -0.386 0.000 1.061 67 V CA 1.738 63.832 62.300 -0.344 0.000 1.064 67 V CB -0.215 31.386 31.823 -0.370 0.000 0.670 67 V HN 0.267 nan 8.190 nan 0.000 0.461 68 K N -0.132 120.024 120.400 -0.406 0.000 2.057 68 K HA -0.074 4.245 4.320 -0.001 0.000 0.206 68 K C 2.261 178.722 176.600 -0.231 0.000 1.050 68 K CA 1.375 57.451 56.287 -0.352 0.000 0.935 68 K CB -0.397 31.972 32.500 -0.218 0.000 0.715 68 K HN 0.554 nan 8.250 nan 0.000 0.439 69 A N 1.062 123.805 122.820 -0.129 0.000 1.902 69 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 69 A C 1.712 179.239 177.584 -0.095 0.000 1.181 69 A CA 1.597 53.581 52.037 -0.088 0.000 0.623 69 A CB -0.767 18.201 19.000 -0.053 0.000 0.818 69 A HN 0.270 nan 8.150 nan 0.000 0.443 70 H N -0.506 118.426 119.070 -0.230 0.000 2.319 70 H HA -0.115 4.440 4.556 -0.001 0.000 0.297 70 H C 2.654 177.768 175.328 -0.357 0.000 1.097 70 H CA 1.753 57.674 56.048 -0.212 0.000 1.285 70 H CB -0.413 29.206 29.762 -0.238 0.000 1.368 70 H HN 0.505 nan 8.280 nan 0.000 0.495 71 S N -0.308 114.971 115.700 -0.703 0.000 2.353 71 S HA -0.215 4.255 4.470 -0.001 0.000 0.222 71 S C 2.067 176.419 174.600 -0.413 0.000 1.035 71 S CA 1.360 58.825 58.200 -1.226 0.000 1.025 71 S CB -0.062 62.480 63.200 -1.097 0.000 0.902 71 S HN 0.380 nan 8.310 nan 0.000 0.440 72 Q N 0.341 120.000 119.800 -0.235 0.000 2.170 72 Q HA -0.051 4.288 4.340 -0.001 0.000 0.203 72 Q C 2.364 178.335 176.000 -0.048 0.000 0.976 72 Q CA 1.684 57.424 55.803 -0.104 0.000 0.858 72 Q CB -1.321 27.365 28.738 -0.087 0.000 0.907 72 Q HN 0.584 nan 8.270 nan 0.000 0.433 73 T N 0.163 114.695 114.554 -0.037 0.000 2.777 73 T HA -0.128 4.221 4.350 -0.001 0.000 0.266 73 T C 1.503 176.223 174.700 0.034 0.000 1.040 73 T CA 1.511 63.603 62.100 -0.014 0.000 1.141 73 T CB -0.260 68.584 68.868 -0.041 0.000 0.868 73 T HN 0.384 nan 8.240 nan 0.000 0.444 74 H N 0.570 119.638 119.070 -0.002 0.000 2.421 74 H HA 0.105 4.660 4.556 -0.001 0.000 0.298 74 H C 2.424 177.801 175.328 0.082 0.000 1.087 74 H CA 1.160 57.275 56.048 0.111 0.000 1.330 74 H CB -0.075 29.833 29.762 0.244 0.000 1.388 74 H HN 0.153 nan 8.280 nan 0.000 0.526 75 R N 0.304 120.891 120.500 0.144 0.000 2.096 75 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 75 R C 1.803 178.127 176.300 0.040 0.000 1.127 75 R CA 1.292 57.447 56.100 0.091 0.000 0.968 75 R CB -0.164 30.163 30.300 0.046 0.000 0.861 75 R HN 0.183 nan 8.270 nan 0.000 0.440 76 V N 1.329 121.246 119.914 0.005 0.000 2.379 76 V HA -0.202 3.917 4.120 -0.001 0.000 0.245 76 V C 1.624 177.673 176.094 -0.075 0.000 1.044 76 V CA 1.898 64.175 62.300 -0.038 0.000 1.036 76 V CB -0.432 31.362 31.823 -0.048 0.000 0.664 76 V HN 0.338 nan 8.190 nan 0.000 0.453 77 D N 0.348 120.703 120.400 -0.074 0.000 2.123 77 D HA -0.172 4.468 4.640 -0.001 0.000 0.196 77 D C 2.148 178.358 176.300 -0.150 0.000 0.992 77 D CA 1.244 55.159 54.000 -0.142 0.000 0.833 77 D CB -0.330 40.381 40.800 -0.149 0.000 0.954 77 D HN 0.333 nan 8.370 nan 0.000 0.455 78 L N 0.597 121.803 121.223 -0.029 0.000 2.013 78 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 78 L C 2.624 179.455 176.870 -0.064 0.000 1.073 78 L CA 1.712 56.565 54.840 0.021 0.000 0.753 78 L CB -0.789 41.337 42.059 0.112 0.000 0.890 78 L HN 0.113 nan 8.230 nan 0.000 0.432 79 G N -1.264 107.489 108.800 -0.079 0.000 2.404 79 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.215 79 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.215 79 G C 1.556 176.319 174.900 -0.228 0.000 1.174 79 G CA 1.188 46.220 45.100 -0.113 0.000 0.780 79 G HN 0.306 nan 8.290 nan 0.000 0.537 80 T N 1.359 115.729 114.554 -0.307 0.000 2.759 80 T HA -0.051 4.298 4.350 -0.001 0.000 0.269 80 T C 2.377 176.574 174.700 -0.838 0.000 1.042 80 T CA 0.942 62.712 62.100 -0.551 0.000 1.140 80 T CB -0.159 68.406 68.868 -0.504 0.000 0.864 80 T HN 0.144 nan 8.240 nan 0.000 0.455 81 L N 0.227 121.091 121.223 -0.598 0.000 2.240 81 L HA 0.132 4.471 4.340 -0.001 0.000 0.211 81 L C 2.700 179.381 176.870 -0.314 0.000 1.106 81 L CA 0.743 55.236 54.840 -0.578 0.000 0.793 81 L CB -0.344 41.152 42.059 -0.938 0.000 0.927 81 L HN 0.070 nan 8.230 nan 0.000 0.446 82 R N 0.264 120.620 120.500 -0.239 0.000 2.316 82 R HA -0.076 4.263 4.340 -0.001 0.000 0.202 82 R C 1.826 178.069 176.300 -0.095 0.000 1.029 82 R CA 0.939 56.966 56.100 -0.122 0.000 1.018 82 R CB -0.001 30.242 30.300 -0.096 0.000 0.888 82 R HN 0.384 nan 8.270 nan 0.000 0.471 83 G N -0.742 107.942 108.800 -0.192 0.000 2.556 83 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.209 83 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.209 83 G C 0.743 175.605 174.900 -0.063 0.000 1.159 83 G CA -0.175 44.835 45.100 -0.150 0.000 0.828 83 G HN 0.193 nan 8.290 nan 0.000 0.553 84 Y N 0.509 120.707 120.300 -0.171 0.000 2.151 84 Y HA -0.091 4.459 4.550 -0.001 0.000 0.284 84 Y C 2.078 177.774 175.900 -0.341 0.000 1.166 84 Y CA 0.396 58.312 58.100 -0.306 0.000 1.163 84 Y CB -0.741 37.434 38.460 -0.475 0.000 0.974 84 Y HN 0.314 nan 8.280 nan 0.000 0.511 85 Y N -0.457 119.906 120.300 0.105 0.000 2.468 85 Y HA 0.155 4.704 4.550 -0.001 0.000 0.268 85 Y C 0.681 176.616 175.900 0.058 0.000 1.177 85 Y CA -0.331 57.822 58.100 0.089 0.000 1.265 85 Y CB -0.357 38.179 38.460 0.127 0.000 1.103 85 Y HN 0.041 nan 8.280 nan 0.000 0.522 86 N N 2.147 120.926 118.700 0.133 0.000 2.608 86 N HA -0.231 4.508 4.740 -0.001 0.000 0.273 86 N C -1.121 174.448 175.510 0.098 0.000 1.133 86 N CA 0.622 53.724 53.050 0.087 0.000 0.726 86 N CB -0.802 37.728 38.487 0.072 0.000 0.890 86 N HN 0.549 nan 8.380 nan 0.000 0.548 87 Q N -0.095 119.752 119.800 0.079 0.000 2.399 87 Q HA 0.566 4.905 4.340 -0.001 0.000 0.276 87 Q C 0.012 176.052 176.000 0.067 0.000 1.098 87 Q CA -0.835 55.018 55.803 0.082 0.000 0.827 87 Q CB 1.416 30.192 28.738 0.064 0.000 1.386 87 Q HN 0.548 nan 8.270 nan 0.000 0.443 88 S N -0.106 115.648 115.700 0.091 0.000 2.593 88 S HA 0.086 4.555 4.470 -0.001 0.000 0.269 88 S C 0.407 175.060 174.600 0.089 0.000 1.334 88 S CA -0.494 57.752 58.200 0.077 0.000 1.015 88 S CB 0.670 63.913 63.200 0.073 0.000 0.912 88 S HN 0.651 nan 8.310 nan 0.000 0.541 89 E N 0.499 120.738 120.200 0.065 0.000 2.502 89 E HA 0.077 4.427 4.350 -0.001 0.000 0.194 89 E C 1.623 178.269 176.600 0.076 0.000 1.062 89 E CA 0.437 56.877 56.400 0.066 0.000 0.867 89 E CB -0.130 29.594 29.700 0.041 0.000 0.888 89 E HN 0.786 nan 8.360 nan 0.000 0.510 90 A N 1.348 124.214 122.820 0.076 0.000 2.030 90 A HA 0.158 4.477 4.320 -0.001 0.000 0.215 90 A C 1.472 179.093 177.584 0.060 0.000 1.164 90 A CA 0.499 52.571 52.037 0.058 0.000 0.697 90 A CB 0.015 19.040 19.000 0.041 0.000 0.827 90 A HN 0.197 nan 8.150 nan 0.000 0.457 91 G N 0.016 108.876 108.800 0.099 0.000 2.390 91 G HA2 0.403 4.363 3.960 -0.001 0.000 0.270 91 G HA3 0.403 4.363 3.960 -0.001 0.000 0.270 91 G C -0.003 174.904 174.900 0.012 0.000 1.211 91 G CA 0.303 45.422 45.100 0.032 0.000 0.842 91 G HN 0.223 nan 8.290 nan 0.000 0.519 92 S N 1.306 116.922 115.700 -0.140 0.000 2.545 92 S HA 0.389 4.858 4.470 -0.001 0.000 0.275 92 S C -0.218 174.177 174.600 -0.341 0.000 1.299 92 S CA -0.589 57.545 58.200 -0.110 0.000 1.048 92 S CB 0.092 63.245 63.200 -0.078 0.000 0.938 92 S HN 0.602 nan 8.310 nan 0.000 0.496 93 H N 1.832 120.907 119.070 0.008 0.000 2.865 93 H HA 0.422 4.978 4.556 -0.001 0.000 0.372 93 H C -0.740 174.586 175.328 -0.004 0.000 1.173 93 H CA -0.648 55.373 56.048 -0.046 0.000 1.147 93 H CB 2.005 31.764 29.762 -0.005 0.000 1.805 93 H HN 0.502 nan 8.280 nan 0.000 0.553 94 T N 1.953 116.531 114.554 0.040 0.000 2.824 94 T HA 0.368 4.717 4.350 -0.001 0.000 0.282 94 T C -0.249 174.559 174.700 0.180 0.000 0.993 94 T CA -0.626 61.526 62.100 0.085 0.000 0.967 94 T CB 1.458 70.337 68.868 0.019 0.000 0.960 94 T HN 0.165 nan 8.240 nan 0.000 0.441 95 V N 4.037 124.124 119.914 0.290 0.000 2.448 95 V HA 0.473 4.592 4.120 -0.001 0.000 0.295 95 V C -0.456 175.862 176.094 0.374 0.000 1.025 95 V CA -0.789 61.742 62.300 0.384 0.000 0.859 95 V CB 1.742 33.824 31.823 0.431 0.000 0.988 95 V HN 0.834 nan 8.190 nan 0.000 0.431 96 Q N 3.683 123.688 119.800 0.341 0.000 2.353 96 Q HA 0.710 5.049 4.340 -0.001 0.000 0.268 96 Q C -0.712 175.421 176.000 0.221 0.000 1.045 96 Q CA -0.751 55.224 55.803 0.287 0.000 0.811 96 Q CB 3.218 32.082 28.738 0.209 0.000 1.305 96 Q HN 0.698 nan 8.270 nan 0.000 0.447 97 R N 2.393 123.020 120.500 0.211 0.000 2.686 97 R HA 0.654 4.994 4.340 -0.001 0.000 0.286 97 R C -1.528 174.881 176.300 0.183 0.000 0.969 97 R CA -0.591 55.481 56.100 -0.047 0.000 0.898 97 R CB 1.602 31.700 30.300 -0.335 0.000 1.183 97 R HN 0.595 nan 8.270 nan 0.000 0.456 98 M N 5.321 124.957 119.600 0.060 0.000 2.326 98 M HA 0.352 4.832 4.480 -0.001 0.000 0.292 98 M C -2.117 174.256 176.300 0.121 0.000 1.081 98 M CA -0.656 54.634 55.300 -0.017 0.000 0.919 98 M CB 1.777 34.340 32.600 -0.063 0.000 1.634 98 M HN 0.789 nan 8.290 nan 0.000 0.451 99 Y N 1.857 122.254 120.300 0.162 0.000 2.625 99 Y HA 0.949 5.498 4.550 -0.001 0.000 0.338 99 Y C -0.478 175.629 175.900 0.345 0.000 1.123 99 Y CA -0.395 57.901 58.100 0.328 0.000 1.046 99 Y CB 1.142 39.906 38.460 0.507 0.000 1.299 99 Y HN 0.980 nan 8.280 nan 0.000 0.464 100 G N -0.634 108.588 108.800 0.703 0.000 2.345 100 G HA2 0.469 4.429 3.960 -0.001 0.000 0.285 100 G HA3 0.469 4.429 3.960 -0.001 0.000 0.285 100 G C -1.578 173.620 174.900 0.497 0.000 1.297 100 G CA -0.413 45.013 45.100 0.542 0.000 0.875 100 G HN 1.750 nan 8.290 nan 0.000 0.506 101 c N -1.108 117.713 118.600 0.369 0.000 3.173 101 c HA 0.888 5.458 4.570 -0.001 0.000 0.310 101 c C -1.354 172.852 174.090 0.193 0.000 1.306 101 c CA -1.213 55.300 56.329 0.307 0.000 1.426 101 c CB 1.626 44.320 42.510 0.306 0.000 1.800 101 c HN 0.784 nan 8.230 nan 0.000 0.470 102 D N 0.842 121.287 120.400 0.075 0.000 2.252 102 D HA 0.683 5.322 4.640 -0.001 0.000 0.245 102 D C -0.270 175.981 176.300 -0.082 0.000 1.009 102 D CA -0.093 53.916 54.000 0.016 0.000 0.870 102 D CB 2.099 42.914 40.800 0.026 0.000 1.251 102 D HN 0.992 nan 8.370 nan 0.000 0.460 103 V N -1.556 118.345 119.914 -0.021 0.000 2.823 103 V HA 0.930 5.050 4.120 -0.001 0.000 0.312 103 V C 0.574 176.697 176.094 0.049 0.000 1.072 103 V CA -0.758 61.544 62.300 0.002 0.000 0.937 103 V CB 1.473 33.311 31.823 0.025 0.000 1.013 103 V HN 0.514 nan 8.190 nan 0.000 0.430 104 G N 1.580 110.423 108.800 0.072 0.000 2.489 104 G HA2 0.356 4.315 3.960 -0.001 0.000 0.271 104 G HA3 0.356 4.315 3.960 -0.001 0.000 0.271 104 G C 0.816 175.836 174.900 0.201 0.000 1.427 104 G CA 0.200 45.353 45.100 0.089 0.000 1.057 104 G HN 0.921 nan 8.290 nan 0.000 0.532 105 S N 0.333 116.125 115.700 0.154 0.000 2.423 105 S HA -0.094 4.375 4.470 -0.001 0.000 0.231 105 S C 1.769 176.480 174.600 0.186 0.000 1.014 105 S CA 1.545 59.856 58.200 0.185 0.000 0.965 105 S CB -0.208 63.041 63.200 0.082 0.000 0.785 105 S HN 0.714 nan 8.310 nan 0.000 0.495 106 D N -1.260 119.232 120.400 0.154 0.000 2.349 106 D HA -0.059 4.580 4.640 -0.001 0.000 0.224 106 D C -0.107 176.341 176.300 0.247 0.000 1.029 106 D CA -0.082 53.979 54.000 0.100 0.000 0.879 106 D CB -0.445 40.396 40.800 0.068 0.000 0.906 106 D HN 0.343 nan 8.370 nan 0.000 0.528 107 W N 0.750 122.077 121.300 0.044 0.000 3.520 107 W HA -0.252 4.409 4.660 0.000 0.000 0.305 107 W C -0.250 176.297 176.519 0.047 0.000 1.150 107 W CA -0.457 56.915 57.345 0.046 0.000 0.656 107 W CB -2.468 27.000 29.460 0.014 0.000 2.198 107 W HN 0.086 nan 8.180 nan 0.000 1.417 108 R N 0.068 120.713 120.500 0.242 0.000 2.500 108 R HA 0.460 4.800 4.340 -0.001 0.000 0.277 108 R C 0.482 176.885 176.300 0.172 0.000 1.026 108 R CA -1.083 55.128 56.100 0.186 0.000 1.058 108 R CB 0.515 30.901 30.300 0.144 0.000 1.078 108 R HN -0.104 nan 8.270 nan 0.000 0.509 109 F N 1.940 121.922 119.950 0.054 0.000 2.642 109 F HA -0.137 4.389 4.527 -0.001 0.000 0.371 109 F C 0.651 176.471 175.800 0.034 0.000 1.120 109 F CA 0.857 58.878 58.000 0.035 0.000 1.331 109 F CB 0.461 39.471 39.000 0.016 0.000 1.044 109 F HN 0.419 nan 8.300 nan 0.000 0.594 110 L N 3.856 124.545 121.223 -0.891 0.000 2.815 110 L HA 0.387 4.726 4.340 -0.001 0.000 0.241 110 L C -0.252 176.122 176.870 -0.826 0.000 1.047 110 L CA -0.172 54.318 54.840 -0.583 0.000 0.939 110 L CB 0.391 42.286 42.059 -0.274 0.000 1.490 110 L HN 0.721 nan 8.230 nan 0.000 0.510 111 R N -0.866 118.900 120.500 -1.222 0.000 2.644 111 R HA 0.484 4.824 4.340 -0.001 0.000 0.257 111 R C -1.384 174.613 176.300 -0.504 0.000 1.082 111 R CA -0.156 55.517 56.100 -0.712 0.000 0.927 111 R CB 1.720 31.794 30.300 -0.376 0.000 1.258 111 R HN 0.080 nan 8.270 nan 0.000 0.459 112 G N 2.071 110.750 108.800 -0.201 0.000 2.481 112 G HA2 0.659 4.618 3.960 -0.001 0.000 0.315 112 G HA3 0.659 4.618 3.960 -0.001 0.000 0.315 112 G C -1.855 172.897 174.900 -0.247 0.000 1.231 112 G CA -0.340 44.797 45.100 0.061 0.000 0.968 112 G HN 0.349 nan 8.290 nan 0.000 0.482 113 Y N -0.826 119.635 120.300 0.267 0.000 2.545 113 Y HA 0.655 5.204 4.550 -0.001 0.000 0.348 113 Y C -0.281 175.864 175.900 0.408 0.000 1.002 113 Y CA -0.815 57.446 58.100 0.269 0.000 1.039 113 Y CB 3.026 41.611 38.460 0.208 0.000 1.271 113 Y HN 0.773 nan 8.280 nan 0.000 0.467 114 H N 0.952 120.284 119.070 0.436 0.000 3.298 114 H HA 0.405 4.961 4.556 -0.001 0.000 0.328 114 H C -1.820 173.806 175.328 0.497 0.000 1.278 114 H CA -0.404 55.920 56.048 0.460 0.000 1.609 114 H CB 0.672 30.671 29.762 0.395 0.000 2.082 114 H HN 0.742 nan 8.280 nan 0.000 0.465 115 Q N 3.223 123.135 119.800 0.187 0.000 2.397 115 Q HA 0.420 4.760 4.340 -0.001 0.000 0.275 115 Q C -1.425 174.677 176.000 0.169 0.000 1.090 115 Q CA -0.964 55.013 55.803 0.291 0.000 0.809 115 Q CB 2.949 31.858 28.738 0.284 0.000 1.362 115 Q HN 0.464 nan 8.270 nan 0.000 0.431 116 Y N -0.019 120.464 120.300 0.305 0.000 2.524 116 Y HA 0.796 5.345 4.550 -0.001 0.000 0.344 116 Y C -0.508 175.579 175.900 0.312 0.000 1.012 116 Y CA -0.716 57.566 58.100 0.303 0.000 1.068 116 Y CB 2.316 40.976 38.460 0.334 0.000 1.249 116 Y HN 0.694 nan 8.280 nan 0.000 0.468 117 A N 2.087 125.170 122.820 0.439 0.000 2.449 117 A HA 0.629 4.948 4.320 -0.001 0.000 0.302 117 A C -2.474 175.333 177.584 0.371 0.000 1.048 117 A CA -0.605 51.653 52.037 0.368 0.000 0.708 117 A CB 0.965 20.116 19.000 0.251 0.000 1.274 117 A HN 0.615 nan 8.150 nan 0.000 0.410 118 Y N 1.714 122.116 120.300 0.170 0.000 2.328 118 Y HA 0.425 4.975 4.550 -0.001 0.000 0.333 118 Y C -0.103 175.832 175.900 0.057 0.000 0.958 118 Y CA -0.855 57.288 58.100 0.072 0.000 1.167 118 Y CB 0.952 39.394 38.460 -0.031 0.000 1.151 118 Y HN 0.889 nan 8.280 nan 0.000 0.470 119 D N 4.507 124.701 120.400 -0.342 0.000 2.772 119 D HA -0.189 4.450 4.640 -0.001 0.000 0.233 119 D C 1.127 177.365 176.300 -0.103 0.000 1.143 119 D CA 1.849 55.672 54.000 -0.294 0.000 0.700 119 D CB -1.174 39.358 40.800 -0.446 0.000 1.076 119 D HN 1.235 nan 8.370 nan 0.000 0.430 120 G N -0.778 108.015 108.800 -0.012 0.000 2.157 120 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.248 120 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.248 120 G C 0.237 175.171 174.900 0.056 0.000 0.979 120 G CA 0.666 45.781 45.100 0.024 0.000 0.650 120 G HN 0.463 nan 8.290 nan 0.000 0.529 121 K N 0.560 121.011 120.400 0.086 0.000 2.316 121 K HA 0.379 4.698 4.320 -0.001 0.000 0.251 121 K C -0.819 175.899 176.600 0.197 0.000 0.934 121 K CA -1.096 55.262 56.287 0.119 0.000 0.802 121 K CB 1.316 33.874 32.500 0.097 0.000 1.171 121 K HN 0.036 nan 8.250 nan 0.000 0.426 122 D N 1.703 122.213 120.400 0.183 0.000 2.583 122 D HA -0.128 4.511 4.640 -0.001 0.000 0.232 122 D C 0.086 176.557 176.300 0.284 0.000 1.128 122 D CA 0.903 55.037 54.000 0.223 0.000 0.859 122 D CB 0.393 41.293 40.800 0.166 0.000 1.169 122 D HN 0.495 nan 8.370 nan 0.000 0.481 123 Y N 3.221 123.643 120.300 0.203 0.000 2.624 123 Y HA 0.365 4.914 4.550 -0.001 0.000 0.260 123 Y C 0.287 176.258 175.900 0.118 0.000 1.090 123 Y CA 0.078 58.283 58.100 0.175 0.000 1.347 123 Y CB 0.558 39.142 38.460 0.206 0.000 1.349 123 Y HN 0.417 nan 8.280 nan 0.000 0.502 124 I N 0.849 121.573 120.570 0.256 0.000 2.769 124 I HA 0.687 4.856 4.170 -0.001 0.000 0.298 124 I C -1.770 174.627 176.117 0.466 0.000 1.128 124 I CA -1.053 60.353 61.300 0.176 0.000 1.031 124 I CB 2.068 40.032 38.000 -0.060 0.000 1.235 124 I HN 0.220 nan 8.210 nan 0.000 0.423 125 A N 6.277 129.409 122.820 0.519 0.000 2.488 125 A HA 0.600 4.919 4.320 -0.001 0.000 0.298 125 A C -1.724 176.191 177.584 0.550 0.000 1.044 125 A CA -0.523 51.847 52.037 0.555 0.000 0.693 125 A CB 1.595 20.807 19.000 0.354 0.000 1.272 125 A HN 0.643 nan 8.150 nan 0.000 0.402 126 L N 2.021 123.485 121.223 0.402 0.000 2.410 126 L HA 0.342 4.681 4.340 -0.001 0.000 0.273 126 L C 0.480 177.312 176.870 -0.063 0.000 1.144 126 L CA 0.452 55.178 54.840 -0.190 0.000 0.863 126 L CB 0.054 41.925 42.059 -0.314 0.000 1.140 126 L HN 0.709 nan 8.230 nan 0.000 0.463 127 K N 3.291 123.607 120.400 -0.141 0.000 2.132 127 K HA 0.028 4.348 4.320 -0.001 0.000 0.240 127 K C 0.859 177.412 176.600 -0.079 0.000 1.036 127 K CA -0.051 56.201 56.287 -0.059 0.000 0.888 127 K CB 0.523 32.993 32.500 -0.051 0.000 1.071 127 K HN 0.727 nan 8.250 nan 0.000 0.502 128 E N 1.178 121.347 120.200 -0.053 0.000 2.118 128 E HA -0.235 4.114 4.350 -0.001 0.000 0.195 128 E C 1.018 177.593 176.600 -0.040 0.000 0.992 128 E CA 1.934 58.295 56.400 -0.064 0.000 0.804 128 E CB 0.035 29.706 29.700 -0.048 0.000 0.741 128 E HN 0.611 nan 8.360 nan 0.000 0.458 129 D N 0.150 120.526 120.400 -0.041 0.000 2.350 129 D HA -0.183 4.456 4.640 -0.001 0.000 0.216 129 D C 0.961 177.227 176.300 -0.057 0.000 0.968 129 D CA 0.555 54.536 54.000 -0.032 0.000 0.894 129 D CB -0.392 40.389 40.800 -0.031 0.000 0.909 129 D HN 0.388 nan 8.370 nan 0.000 0.520 130 L N -1.748 119.414 121.223 -0.100 0.000 3.865 130 L HA -0.307 4.032 4.340 -0.001 0.000 0.408 130 L C 1.017 177.776 176.870 -0.186 0.000 1.209 130 L CA 0.556 55.308 54.840 -0.148 0.000 0.940 130 L CB -1.594 40.417 42.059 -0.081 0.000 1.971 130 L HN 0.215 nan 8.230 nan 0.000 0.899 131 R N -1.312 119.070 120.500 -0.196 0.000 2.573 131 R HA 0.194 4.533 4.340 -0.001 0.000 0.224 131 R C 0.676 176.859 176.300 -0.194 0.000 0.904 131 R CA 0.755 56.765 56.100 -0.150 0.000 0.995 131 R CB 0.866 31.128 30.300 -0.063 0.000 1.430 131 R HN 0.425 nan 8.270 nan 0.000 0.631 132 S N -0.671 114.884 115.700 -0.242 0.000 2.600 132 S HA 0.575 5.045 4.470 -0.001 0.000 0.300 132 S C -1.122 173.306 174.600 -0.287 0.000 1.087 132 S CA -0.894 57.209 58.200 -0.162 0.000 0.965 132 S CB 1.420 64.605 63.200 -0.025 0.000 1.089 132 S HN 0.157 nan 8.310 nan 0.000 0.496 133 W N 0.308 121.650 121.300 0.071 0.000 2.639 133 W HA 0.557 5.217 4.660 -0.001 0.000 0.347 133 W C -0.390 176.150 176.519 0.035 0.000 1.067 133 W CA -0.622 56.773 57.345 0.082 0.000 1.218 133 W CB 1.793 31.304 29.460 0.085 0.000 1.393 133 W HN 0.538 nan 8.180 nan 0.000 0.557 134 T N 2.592 117.322 114.554 0.293 0.000 2.770 134 T HA 0.574 4.924 4.350 -0.001 0.000 0.297 134 T C -0.233 174.522 174.700 0.092 0.000 0.997 134 T CA -0.450 61.743 62.100 0.154 0.000 0.949 134 T CB 0.467 69.416 68.868 0.134 0.000 0.941 134 T HN 0.479 nan 8.240 nan 0.000 0.457 135 A N 2.482 125.297 122.820 -0.007 0.000 2.260 135 A HA 0.750 5.069 4.320 -0.001 0.000 0.308 135 A C 1.355 178.867 177.584 -0.119 0.000 1.254 135 A CA -0.555 51.395 52.037 -0.145 0.000 0.874 135 A CB 0.376 19.229 19.000 -0.246 0.000 1.153 135 A HN 0.923 nan 8.150 nan 0.000 0.527 136 A N 2.712 125.453 122.820 -0.132 0.000 1.845 136 A HA 0.137 4.457 4.320 -0.001 0.000 0.215 136 A C 0.943 178.492 177.584 -0.059 0.000 1.195 136 A CA 2.023 54.028 52.037 -0.053 0.000 0.616 136 A CB -0.399 18.602 19.000 0.001 0.000 0.832 136 A HN 0.876 nan 8.150 nan 0.000 0.443 137 D N -4.015 116.321 120.400 -0.107 0.000 2.801 137 D HA 0.383 5.022 4.640 -0.001 0.000 0.277 137 D C 0.864 177.068 176.300 -0.159 0.000 1.125 137 D CA -0.686 53.272 54.000 -0.070 0.000 1.102 137 D CB -0.179 40.648 40.800 0.046 0.000 1.400 137 D HN -0.069 nan 8.370 nan 0.000 0.601 138 M N 0.043 119.564 119.600 -0.131 0.000 2.080 138 M HA -0.046 4.433 4.480 -0.001 0.000 0.260 138 M C 2.108 178.215 176.300 -0.322 0.000 1.068 138 M CA 2.081 57.268 55.300 -0.188 0.000 1.109 138 M CB -1.655 30.863 32.600 -0.138 0.000 1.342 138 M HN 0.679 nan 8.290 nan 0.000 0.405 139 A N 0.197 122.788 122.820 -0.381 0.000 1.908 139 A HA -0.042 4.277 4.320 -0.001 0.000 0.218 139 A C 2.428 179.649 177.584 -0.605 0.000 1.181 139 A CA 2.342 54.031 52.037 -0.580 0.000 0.627 139 A CB -1.001 17.575 19.000 -0.707 0.000 0.818 139 A HN 0.507 nan 8.150 nan 0.000 0.445 140 A N -1.051 121.377 122.820 -0.654 0.000 1.972 140 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 140 A C 2.084 179.243 177.584 -0.708 0.000 1.169 140 A CA 1.575 53.016 52.037 -0.994 0.000 0.635 140 A CB -0.448 17.940 19.000 -1.019 0.000 0.810 140 A HN 0.566 nan 8.150 nan 0.000 0.446 141 Q N -0.387 119.075 119.800 -0.563 0.000 2.096 141 Q HA -0.153 4.186 4.340 -0.001 0.000 0.204 141 Q C 2.192 177.736 176.000 -0.760 0.000 0.982 141 Q CA 2.078 57.515 55.803 -0.611 0.000 0.850 141 Q CB -1.107 27.390 28.738 -0.401 0.000 0.901 141 Q HN 0.680 nan 8.270 nan 0.000 0.422 142 T N 1.177 115.391 114.554 -0.567 0.000 2.652 142 T HA -0.146 4.203 4.350 -0.001 0.000 0.267 142 T C 1.992 176.400 174.700 -0.486 0.000 1.039 142 T CA 2.058 63.886 62.100 -0.453 0.000 1.153 142 T CB -0.501 68.011 68.868 -0.595 0.000 0.863 142 T HN 0.370 nan 8.240 nan 0.000 0.428 143 T N 1.711 115.891 114.554 -0.623 0.000 2.720 143 T HA -0.111 4.239 4.350 -0.001 0.000 0.268 143 T C 1.939 176.080 174.700 -0.931 0.000 1.037 143 T CA 1.401 63.022 62.100 -0.798 0.000 1.144 143 T CB -0.232 68.097 68.868 -0.898 0.000 0.864 143 T HN 0.421 nan 8.240 nan 0.000 0.444 144 K N 0.208 120.123 120.400 -0.809 0.000 2.020 144 K HA -0.242 4.077 4.320 -0.001 0.000 0.212 144 K C 2.275 178.637 176.600 -0.396 0.000 1.050 144 K CA 1.697 57.592 56.287 -0.654 0.000 0.929 144 K CB -0.183 31.992 32.500 -0.542 0.000 0.714 144 K HN 0.430 nan 8.250 nan 0.000 0.443 145 H N 0.481 119.405 119.070 -0.243 0.000 2.321 145 H HA -0.118 4.438 4.556 -0.001 0.000 0.300 145 H C 2.091 177.350 175.328 -0.114 0.000 1.087 145 H CA 1.607 57.568 56.048 -0.145 0.000 1.319 145 H CB -0.303 29.377 29.762 -0.137 0.000 1.379 145 H HN 0.290 nan 8.280 nan 0.000 0.501 146 K N 0.155 120.531 120.400 -0.039 0.000 2.074 146 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 146 K C 1.898 178.588 176.600 0.150 0.000 1.048 146 K CA 1.574 57.872 56.287 0.018 0.000 0.926 146 K CB -0.085 32.394 32.500 -0.034 0.000 0.713 146 K HN 0.167 nan 8.250 nan 0.000 0.444 147 W N 1.555 122.718 121.300 -0.228 0.000 2.476 147 W HA 0.029 4.688 4.660 -0.001 0.000 0.281 147 W C 1.811 178.254 176.519 -0.127 0.000 1.230 147 W CA 0.450 57.639 57.345 -0.261 0.000 1.287 147 W CB -0.462 28.635 29.460 -0.604 0.000 1.108 147 W HN 0.254 nan 8.180 nan 0.000 0.567 148 E N 0.056 120.325 120.200 0.114 0.000 2.072 148 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 148 E C 2.325 178.862 176.600 -0.105 0.000 0.985 148 E CA 1.484 57.930 56.400 0.077 0.000 0.801 148 E CB -0.391 29.367 29.700 0.097 0.000 0.750 148 E HN 0.104 nan 8.360 nan 0.000 0.452 149 A N 1.145 123.940 122.820 -0.043 0.000 1.969 149 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 149 A C 2.192 179.767 177.584 -0.014 0.000 1.169 149 A CA 1.470 53.471 52.037 -0.060 0.000 0.635 149 A CB -0.261 18.742 19.000 0.005 0.000 0.810 149 A HN 0.255 nan 8.150 nan 0.000 0.445 150 A N -1.958 120.884 122.820 0.036 0.000 2.307 150 A HA 0.263 4.582 4.320 -0.001 0.000 0.218 150 A C 0.536 178.219 177.584 0.165 0.000 1.228 150 A CA 0.201 52.296 52.037 0.097 0.000 0.857 150 A CB -0.629 18.399 19.000 0.046 0.000 0.897 150 A HN 0.588 nan 8.150 nan 0.000 0.495 151 H N -1.379 117.733 119.070 0.071 0.000 2.692 151 H HA -0.142 4.413 4.556 -0.001 0.000 0.316 151 H C 1.151 176.516 175.328 0.061 0.000 1.176 151 H CA 0.535 56.630 56.048 0.078 0.000 1.142 151 H CB -1.861 27.924 29.762 0.039 0.000 1.475 151 H HN 0.312 nan 8.280 nan 0.000 0.423 152 V N -0.137 119.862 119.914 0.141 0.000 2.407 152 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 152 V C 2.630 178.810 176.094 0.144 0.000 1.055 152 V CA 2.050 64.373 62.300 0.038 0.000 1.049 152 V CB -0.568 31.144 31.823 -0.184 0.000 0.662 152 V HN 0.712 nan 8.190 nan 0.000 0.455 153 A N 0.008 123.019 122.820 0.318 0.000 1.902 153 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 153 A C 2.117 179.709 177.584 0.013 0.000 1.181 153 A CA 1.960 54.065 52.037 0.112 0.000 0.623 153 A CB -0.506 18.490 19.000 -0.007 0.000 0.818 153 A HN 0.531 nan 8.150 nan 0.000 0.443 154 E N 0.120 120.358 120.200 0.064 0.000 2.118 154 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 154 E C 2.226 178.825 176.600 -0.003 0.000 0.992 154 E CA 1.741 58.160 56.400 0.032 0.000 0.804 154 E CB -0.281 29.463 29.700 0.073 0.000 0.741 154 E HN 0.801 nan 8.360 nan 0.000 0.458 155 Q N -0.177 119.619 119.800 -0.006 0.000 2.049 155 Q HA -0.029 4.310 4.340 -0.001 0.000 0.198 155 Q C 2.293 178.267 176.000 -0.044 0.000 0.971 155 Q CA 0.858 56.639 55.803 -0.036 0.000 0.833 155 Q CB -0.138 28.560 28.738 -0.066 0.000 0.896 155 Q HN 0.251 nan 8.270 nan 0.000 0.434 156 L N 0.594 121.770 121.223 -0.079 0.000 2.042 156 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 156 L C 2.731 179.607 176.870 0.010 0.000 1.076 156 L CA 1.405 56.197 54.840 -0.080 0.000 0.749 156 L CB -0.353 41.592 42.059 -0.191 0.000 0.893 156 L HN 0.208 nan 8.230 nan 0.000 0.432 157 R N 0.260 120.735 120.500 -0.042 0.000 2.091 157 R HA -0.220 4.120 4.340 -0.001 0.000 0.238 157 R C 2.264 178.511 176.300 -0.088 0.000 1.136 157 R CA 1.637 57.691 56.100 -0.076 0.000 0.959 157 R CB -0.328 29.914 30.300 -0.096 0.000 0.856 157 R HN 0.344 nan 8.270 nan 0.000 0.437 158 A N -0.069 122.726 122.820 -0.042 0.000 1.972 158 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 158 A C 2.017 179.609 177.584 0.013 0.000 1.169 158 A CA 1.423 53.441 52.037 -0.032 0.000 0.635 158 A CB -0.803 18.193 19.000 -0.007 0.000 0.810 158 A HN 0.694 nan 8.150 nan 0.000 0.446 159 Y N 0.307 120.572 120.300 -0.059 0.000 2.184 159 Y HA -0.026 4.524 4.550 -0.001 0.000 0.290 159 Y C 1.846 177.765 175.900 0.033 0.000 1.129 159 Y CA 1.632 59.724 58.100 -0.012 0.000 1.144 159 Y CB -0.312 38.123 38.460 -0.042 0.000 0.995 159 Y HN 0.175 nan 8.280 nan 0.000 0.513 160 L N 0.164 121.339 121.223 -0.080 0.000 2.083 160 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 160 L C 2.166 178.939 176.870 -0.162 0.000 1.083 160 L CA 1.741 56.534 54.840 -0.078 0.000 0.752 160 L CB -0.438 41.703 42.059 0.136 0.000 0.899 160 L HN 0.279 nan 8.230 nan 0.000 0.433 161 E N -0.607 119.360 120.200 -0.388 0.000 2.318 161 E HA -0.006 4.343 4.350 -0.001 0.000 0.193 161 E C 1.784 178.244 176.600 -0.234 0.000 0.998 161 E CA 0.563 56.591 56.400 -0.621 0.000 0.859 161 E CB 0.213 29.485 29.700 -0.713 0.000 0.812 161 E HN 0.523 nan 8.360 nan 0.000 0.492 162 G N 0.398 109.110 108.800 -0.146 0.000 2.529 162 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.220 162 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.220 162 G C 1.392 176.288 174.900 -0.007 0.000 1.976 162 G CA 0.440 45.509 45.100 -0.052 0.000 0.789 162 G HN 0.033 nan 8.290 nan 0.000 0.695 163 T N 0.678 115.246 114.554 0.022 0.000 2.597 163 T HA -0.292 4.057 4.350 -0.001 0.000 0.267 163 T C 2.321 177.075 174.700 0.091 0.000 1.053 163 T CA 1.766 63.956 62.100 0.151 0.000 1.165 163 T CB -0.849 68.154 68.868 0.225 0.000 0.863 163 T HN 0.396 nan 8.240 nan 0.000 0.427 164 c N 1.242 119.661 118.600 -0.302 0.000 2.376 164 c HA -0.119 4.450 4.570 -0.001 0.000 0.275 164 c C 2.794 176.921 174.090 0.062 0.000 1.200 164 c CA 1.098 57.310 56.329 -0.194 0.000 1.756 164 c CB -1.319 40.947 42.510 -0.407 0.000 2.050 164 c HN 0.425 nan 8.230 nan 0.000 0.460 165 V N 0.738 120.687 119.914 0.057 0.000 2.295 165 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 165 V C 2.415 178.537 176.094 0.046 0.000 1.049 165 V CA 2.542 64.898 62.300 0.094 0.000 1.024 165 V CB -0.885 31.027 31.823 0.149 0.000 0.648 165 V HN 0.617 nan 8.190 nan 0.000 0.447 166 E N -1.121 119.108 120.200 0.048 0.000 2.058 166 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 166 E C 2.012 178.531 176.600 -0.136 0.000 0.997 166 E CA 1.923 58.307 56.400 -0.028 0.000 0.801 166 E CB -0.235 29.455 29.700 -0.018 0.000 0.746 166 E HN 0.715 nan 8.360 nan 0.000 0.450 167 W N 0.490 121.701 121.300 -0.149 0.000 2.467 167 W HA -0.026 4.634 4.660 -0.001 0.000 0.275 167 W C 2.051 178.255 176.519 -0.524 0.000 1.239 167 W CA 0.084 57.221 57.345 -0.347 0.000 1.266 167 W CB -0.340 28.988 29.460 -0.220 0.000 1.112 167 W HN 0.120 nan 8.180 nan 0.000 0.576 168 L N 1.274 122.488 121.223 -0.015 0.000 2.012 168 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 168 L C 2.303 179.007 176.870 -0.276 0.000 1.073 168 L CA 1.936 56.751 54.840 -0.043 0.000 0.748 168 L CB -0.893 41.157 42.059 -0.016 0.000 0.891 168 L HN -0.060 nan 8.230 nan 0.000 0.431 169 R N -0.715 119.608 120.500 -0.295 0.000 2.083 169 R HA -0.212 4.127 4.340 -0.001 0.000 0.237 169 R C 2.457 178.594 176.300 -0.272 0.000 1.137 169 R CA 1.807 57.703 56.100 -0.339 0.000 0.951 169 R CB -0.549 29.715 30.300 -0.059 0.000 0.851 169 R HN 0.431 nan 8.270 nan 0.000 0.434 170 R N 0.225 120.529 120.500 -0.326 0.000 2.083 170 R HA -0.191 4.148 4.340 -0.001 0.000 0.237 170 R C 1.898 178.060 176.300 -0.231 0.000 1.137 170 R CA 1.687 57.583 56.100 -0.340 0.000 0.951 170 R CB -0.271 29.677 30.300 -0.587 0.000 0.851 170 R HN 0.199 nan 8.270 nan 0.000 0.434 171 Y N 0.945 121.157 120.300 -0.147 0.000 2.181 171 Y HA -0.151 4.399 4.550 -0.001 0.000 0.288 171 Y C 2.181 177.761 175.900 -0.534 0.000 1.146 171 Y CA 0.948 58.890 58.100 -0.263 0.000 1.164 171 Y CB -0.606 37.698 38.460 -0.260 0.000 0.982 171 Y HN 0.049 nan 8.280 nan 0.000 0.515 172 L N -0.311 120.700 121.223 -0.354 0.000 2.131 172 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 172 L C 2.152 178.896 176.870 -0.211 0.000 1.092 172 L CA 1.543 56.120 54.840 -0.439 0.000 0.759 172 L CB -0.434 41.148 42.059 -0.796 0.000 0.903 172 L HN 0.265 nan 8.230 nan 0.000 0.435 173 E N -0.127 120.013 120.200 -0.099 0.000 2.051 173 E HA -0.122 4.227 4.350 -0.001 0.000 0.189 173 E C 1.869 178.440 176.600 -0.048 0.000 0.979 173 E CA 0.984 57.382 56.400 -0.004 0.000 0.803 173 E CB -0.098 29.623 29.700 0.034 0.000 0.761 173 E HN 0.542 nan 8.360 nan 0.000 0.451 174 N N 0.124 118.795 118.700 -0.049 0.000 2.166 174 N HA -0.088 4.651 4.740 -0.001 0.000 0.186 174 N C 1.312 176.818 175.510 -0.007 0.000 1.019 174 N CA 0.805 53.871 53.050 0.027 0.000 0.856 174 N CB 0.057 38.632 38.487 0.146 0.000 0.993 174 N HN 0.047 nan 8.380 nan 0.000 0.426 175 G N 0.729 109.349 108.800 -0.300 0.000 3.820 175 G HA2 0.036 3.995 3.960 -0.001 0.000 0.293 175 G HA3 0.036 3.995 3.960 -0.001 0.000 0.293 175 G C 0.868 175.502 174.900 -0.443 0.000 1.152 175 G CA -0.403 44.321 45.100 -0.626 0.000 0.921 175 G HN 0.122 nan 8.290 nan 0.000 0.544 176 K N 0.698 120.975 120.400 -0.203 0.000 2.044 176 K HA -0.189 4.130 4.320 -0.001 0.000 0.210 176 K C 1.998 178.556 176.600 -0.069 0.000 1.049 176 K CA 1.781 58.006 56.287 -0.104 0.000 0.927 176 K CB -0.078 32.406 32.500 -0.028 0.000 0.713 176 K HN 0.405 nan 8.250 nan 0.000 0.443 177 E N -0.506 119.666 120.200 -0.047 0.000 2.118 177 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 177 E C 1.408 177.996 176.600 -0.021 0.000 0.992 177 E CA 1.963 58.357 56.400 -0.011 0.000 0.804 177 E CB 0.069 29.778 29.700 0.015 0.000 0.741 177 E HN 0.624 nan 8.360 nan 0.000 0.458 178 T N -2.051 112.461 114.554 -0.069 0.000 3.038 178 T HA 0.139 4.488 4.350 -0.001 0.000 0.244 178 T C 1.959 176.588 174.700 -0.119 0.000 1.016 178 T CA -0.106 61.943 62.100 -0.086 0.000 1.098 178 T CB -0.171 68.682 68.868 -0.025 0.000 0.954 178 T HN 0.071 nan 8.240 nan 0.000 0.469 179 L N 0.526 121.643 121.223 -0.175 0.000 2.240 179 L HA 0.171 4.511 4.340 -0.001 0.000 0.211 179 L C 2.337 179.259 176.870 0.086 0.000 1.106 179 L CA 1.021 55.804 54.840 -0.095 0.000 0.793 179 L CB -0.353 41.488 42.059 -0.364 0.000 0.927 179 L HN 0.310 nan 8.230 nan 0.000 0.446 180 Q N 0.342 120.176 119.800 0.057 0.000 2.198 180 Q HA 0.095 4.435 4.340 -0.001 0.000 0.209 180 Q C 0.188 176.291 176.000 0.171 0.000 0.848 180 Q CA -0.240 55.657 55.803 0.156 0.000 0.974 180 Q CB 0.506 29.318 28.738 0.123 0.000 1.115 180 Q HN 0.436 nan 8.270 nan 0.000 0.494 181 R N 0.728 121.329 120.500 0.168 0.000 2.500 181 R HA 0.368 4.708 4.340 -0.001 0.000 0.275 181 R C -0.499 175.973 176.300 0.285 0.000 1.051 181 R CA -0.119 56.086 56.100 0.174 0.000 1.088 181 R CB 0.703 31.067 30.300 0.107 0.000 1.063 181 R HN -0.167 nan 8.270 nan 0.000 0.511 182 T N -0.336 114.367 114.554 0.249 0.000 2.864 182 T HA 0.241 4.590 4.350 -0.001 0.000 0.299 182 T C -1.180 173.693 174.700 0.288 0.000 1.011 182 T CA -1.086 61.198 62.100 0.307 0.000 0.975 182 T CB 1.213 70.219 68.868 0.229 0.000 0.962 182 T HN 0.527 nan 8.240 nan 0.000 0.448 183 D N 3.217 123.828 120.400 0.352 0.000 2.411 183 D HA 0.506 5.146 4.640 -0.001 0.000 0.225 183 D C 0.558 176.983 176.300 0.209 0.000 1.156 183 D CA -0.160 53.992 54.000 0.254 0.000 0.874 183 D CB 1.058 42.001 40.800 0.238 0.000 1.034 183 D HN 0.899 nan 8.370 nan 0.000 0.502 184 A N 4.423 127.335 122.820 0.153 0.000 2.498 184 A HA 0.317 4.637 4.320 -0.001 0.000 0.239 184 A C -1.950 175.650 177.584 0.027 0.000 1.068 184 A CA -0.878 51.197 52.037 0.065 0.000 0.766 184 A CB -0.167 18.892 19.000 0.097 0.000 1.003 184 A HN 0.332 nan 8.150 nan 0.000 0.497 185 P HA 0.104 nan 4.420 nan 0.000 0.268 185 P C -0.906 176.464 177.300 0.118 0.000 1.205 185 P CA -0.037 63.114 63.100 0.085 0.000 0.771 185 P CB 0.512 32.157 31.700 -0.093 0.000 0.858 186 K N 2.339 122.848 120.400 0.181 0.000 2.285 186 K HA 0.296 4.615 4.320 -0.001 0.000 0.286 186 K C 0.600 177.336 176.600 0.227 0.000 1.072 186 K CA -0.080 56.306 56.287 0.165 0.000 0.913 186 K CB 0.371 32.958 32.500 0.145 0.000 1.067 186 K HN 0.503 nan 8.250 nan 0.000 0.479 187 T N 0.578 115.248 114.554 0.193 0.000 2.888 187 T HA 0.613 4.962 4.350 -0.001 0.000 0.284 187 T C -0.081 174.794 174.700 0.292 0.000 1.017 187 T CA -0.705 61.528 62.100 0.221 0.000 1.022 187 T CB 1.683 70.619 68.868 0.112 0.000 1.013 187 T HN 0.759 nan 8.240 nan 0.000 0.465 188 H N 0.989 120.186 119.070 0.211 0.000 2.932 188 H HA 0.577 5.132 4.556 -0.001 0.000 0.307 188 H C -2.051 173.476 175.328 0.331 0.000 1.391 188 H CA -1.261 54.907 56.048 0.200 0.000 1.130 188 H CB 1.620 31.456 29.762 0.124 0.000 1.836 188 H HN 0.782 nan 8.280 nan 0.000 0.522 189 M N 2.076 121.870 119.600 0.323 0.000 2.393 189 M HA 0.377 4.856 4.480 -0.001 0.000 0.299 189 M C -1.224 175.403 176.300 0.545 0.000 1.103 189 M CA -0.483 55.062 55.300 0.409 0.000 0.910 189 M CB 2.273 35.191 32.600 0.529 0.000 1.659 189 M HN 0.877 nan 8.290 nan 0.000 0.445 190 T N -0.351 114.440 114.554 0.395 0.000 2.856 190 T HA 0.496 4.845 4.350 -0.001 0.000 0.283 190 T C -1.016 173.598 174.700 -0.144 0.000 1.008 190 T CA -0.653 61.586 62.100 0.232 0.000 0.997 190 T CB 1.474 70.549 68.868 0.344 0.000 0.992 190 T HN 0.732 nan 8.240 nan 0.000 0.454 191 H N 1.752 120.446 119.070 -0.627 0.000 2.727 191 H HA 0.399 4.954 4.556 -0.001 0.000 0.330 191 H C -1.450 173.406 175.328 -0.787 0.000 0.986 191 H CA -0.428 55.112 56.048 -0.846 0.000 1.251 191 H CB 0.971 29.847 29.762 -1.477 0.000 1.493 191 H HN 0.887 nan 8.280 nan 0.000 0.515 192 H N 2.222 121.028 119.070 -0.441 0.000 2.782 192 H HA 0.448 5.004 4.556 -0.001 0.000 0.347 192 H C -0.549 174.604 175.328 -0.292 0.000 1.038 192 H CA -0.524 55.386 56.048 -0.229 0.000 1.255 192 H CB 1.799 31.470 29.762 -0.151 0.000 1.623 192 H HN 0.728 nan 8.280 nan 0.000 0.525 193 A N 2.638 125.433 122.820 -0.041 0.000 2.395 193 A HA 0.276 4.596 4.320 -0.001 0.000 0.286 193 A C 1.422 178.980 177.584 -0.043 0.000 1.193 193 A CA -0.203 51.797 52.037 -0.061 0.000 0.852 193 A CB -0.305 18.697 19.000 0.002 0.000 1.118 193 A HN 0.744 nan 8.150 nan 0.000 0.524 194 V N 1.090 120.960 119.914 -0.073 0.000 2.591 194 V HA 0.158 4.277 4.120 -0.001 0.000 0.249 194 V C 0.937 177.017 176.094 -0.024 0.000 1.053 194 V CA 1.783 64.052 62.300 -0.052 0.000 1.068 194 V CB -0.672 31.110 31.823 -0.069 0.000 0.689 194 V HN 0.846 nan 8.190 nan 0.000 0.462 195 S N 0.022 115.713 115.700 -0.015 0.000 3.287 195 S HA 0.309 4.778 4.470 -0.001 0.000 0.324 195 S C -0.394 174.207 174.600 0.001 0.000 1.205 195 S CA 0.184 58.395 58.200 0.018 0.000 1.020 195 S CB 1.432 64.672 63.200 0.067 0.000 1.398 195 S HN 0.658 nan 8.310 nan 0.000 0.679 196 D N -0.843 119.554 120.400 -0.004 0.000 2.469 196 D HA 0.174 4.813 4.640 -0.001 0.000 0.215 196 D C 0.559 176.723 176.300 -0.227 0.000 1.154 196 D CA 0.055 53.990 54.000 -0.109 0.000 0.832 196 D CB -0.343 40.368 40.800 -0.147 0.000 1.008 196 D HN 0.590 nan 8.370 nan 0.000 0.506 197 H N 0.263 119.323 119.070 -0.017 0.000 2.729 197 H HA 0.346 4.901 4.556 -0.001 0.000 0.263 197 H C 0.027 175.337 175.328 -0.030 0.000 0.961 197 H CA 0.297 56.335 56.048 -0.016 0.000 1.217 197 H CB 1.635 31.388 29.762 -0.015 0.000 1.447 197 H HN 0.244 nan 8.280 nan 0.000 0.496 198 E N 0.073 120.306 120.200 0.056 0.000 2.416 198 E HA 0.718 5.067 4.350 -0.001 0.000 0.273 198 E C -1.205 175.337 176.600 -0.098 0.000 0.935 198 E CA -0.902 55.481 56.400 -0.028 0.000 0.784 198 E CB 3.215 32.893 29.700 -0.036 0.000 1.301 198 E HN 0.179 nan 8.360 nan 0.000 0.454 199 A N 0.613 123.315 122.820 -0.196 0.000 2.606 199 A HA 0.627 4.946 4.320 -0.001 0.000 0.293 199 A C -1.122 176.187 177.584 -0.457 0.000 1.082 199 A CA -0.689 51.137 52.037 -0.353 0.000 0.685 199 A CB 1.911 20.618 19.000 -0.489 0.000 1.284 199 A HN 0.392 nan 8.150 nan 0.000 0.408 200 T N 2.033 116.288 114.554 -0.498 0.000 2.749 200 T HA 0.527 4.876 4.350 -0.001 0.000 0.287 200 T C -0.418 173.961 174.700 -0.534 0.000 0.970 200 T CA 0.022 61.863 62.100 -0.431 0.000 0.980 200 T CB 0.155 68.865 68.868 -0.263 0.000 0.924 200 T HN 0.408 nan 8.240 nan 0.000 0.456 201 L N 4.052 124.951 121.223 -0.540 0.000 2.262 201 L HA 0.525 4.865 4.340 -0.001 0.000 0.288 201 L C 0.421 177.159 176.870 -0.220 0.000 1.035 201 L CA -0.642 53.932 54.840 -0.444 0.000 0.820 201 L CB 1.086 42.773 42.059 -0.620 0.000 1.204 201 L HN 0.412 nan 8.230 nan 0.000 0.424 202 R N 3.088 123.587 120.500 -0.001 0.000 2.387 202 R HA 0.416 4.755 4.340 -0.001 0.000 0.314 202 R C -1.195 175.248 176.300 0.238 0.000 0.958 202 R CA -0.434 55.702 56.100 0.060 0.000 0.846 202 R CB 1.606 31.766 30.300 -0.233 0.000 1.147 202 R HN 0.643 nan 8.270 nan 0.000 0.447 203 c N 6.521 125.313 118.600 0.320 0.000 2.273 203 c HA 0.537 5.106 4.570 -0.001 0.000 0.328 203 c C -0.980 173.116 174.090 0.010 0.000 1.275 203 c CA -0.631 55.798 56.329 0.167 0.000 1.704 203 c CB -0.529 41.949 42.510 -0.052 0.000 2.326 203 c HN 0.888 nan 8.230 nan 0.000 0.517 204 W N 4.146 125.416 121.300 -0.050 0.000 2.551 204 W HA 0.621 5.280 4.660 -0.002 0.000 0.330 204 W C -0.041 176.529 176.519 0.085 0.000 1.063 204 W CA -0.374 56.974 57.345 0.005 0.000 1.222 204 W CB 1.489 30.773 29.460 -0.294 0.000 1.349 204 W HN 0.894 nan 8.180 nan 0.000 0.536 205 A N 4.539 127.627 122.820 0.446 0.000 2.357 205 A HA 0.839 5.158 4.320 -0.001 0.000 0.295 205 A C -1.433 176.534 177.584 0.637 0.000 1.121 205 A CA -0.565 51.710 52.037 0.397 0.000 0.742 205 A CB 0.524 19.605 19.000 0.136 0.000 1.181 205 A HN 0.668 nan 8.150 nan 0.000 0.454 206 L N 1.116 122.657 121.223 0.530 0.000 2.354 206 L HA 0.566 4.905 4.340 -0.001 0.000 0.264 206 L C 0.537 177.579 176.870 0.287 0.000 1.008 206 L CA -0.903 54.178 54.840 0.401 0.000 0.819 206 L CB 2.074 44.318 42.059 0.308 0.000 1.339 206 L HN 0.847 nan 8.230 nan 0.000 0.420 207 S N 0.977 116.735 115.700 0.096 0.000 3.682 207 S HA -0.205 4.264 4.470 -0.001 0.000 0.354 207 S C -0.379 174.288 174.600 0.112 0.000 1.034 207 S CA 0.850 59.078 58.200 0.047 0.000 1.084 207 S CB -1.853 61.391 63.200 0.074 0.000 0.903 207 S HN 0.553 nan 8.310 nan 0.000 0.470 208 F N -0.973 119.054 119.950 0.128 0.000 2.470 208 F HA 0.883 5.409 4.527 -0.001 0.000 0.329 208 F C -0.490 175.513 175.800 0.338 0.000 1.072 208 F CA -1.623 56.417 58.000 0.067 0.000 0.989 208 F CB 0.837 39.685 39.000 -0.252 0.000 1.193 208 F HN 0.078 nan 8.300 nan 0.000 0.481 209 Y N 2.425 122.993 120.300 0.448 0.000 2.482 209 Y HA 0.541 5.090 4.550 -0.002 0.000 0.334 209 Y C -2.986 173.229 175.900 0.524 0.000 1.091 209 Y CA -2.367 56.026 58.100 0.487 0.000 1.027 209 Y CB 2.405 41.059 38.460 0.324 0.000 1.306 209 Y HN 0.459 nan 8.280 nan 0.000 0.446 210 P HA 0.280 nan 4.420 nan 0.000 0.293 210 P C -0.105 177.177 177.300 -0.031 0.000 1.298 210 P CA 0.519 63.209 63.100 -0.684 0.000 0.757 210 P CB 0.700 32.034 31.700 -0.610 0.000 1.262 211 A N -1.020 121.558 122.820 -0.402 0.000 1.969 211 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 211 A C 1.043 178.617 177.584 -0.017 0.000 1.169 211 A CA 1.066 52.837 52.037 -0.445 0.000 0.635 211 A CB -1.312 17.021 19.000 -1.112 0.000 0.810 211 A HN 0.572 nan 8.150 nan 0.000 0.445 212 E N 0.073 120.197 120.200 -0.127 0.000 2.606 212 E HA 0.264 4.614 4.350 -0.001 0.000 0.248 212 E C -0.509 176.042 176.600 -0.082 0.000 1.005 212 E CA 0.581 56.906 56.400 -0.127 0.000 0.946 212 E CB -0.295 29.291 29.700 -0.191 0.000 0.928 212 E HN 0.430 nan 8.360 nan 0.000 0.494 213 I N 3.182 123.702 120.570 -0.083 0.000 2.984 213 I HA 0.325 4.494 4.170 -0.001 0.000 0.303 213 I C -1.298 174.750 176.117 -0.116 0.000 1.381 213 I CA -0.497 60.730 61.300 -0.121 0.000 0.988 213 I CB 2.361 40.159 38.000 -0.337 0.000 1.307 213 I HN 0.392 nan 8.210 nan 0.000 0.460 214 T N 6.522 121.009 114.554 -0.112 0.000 2.864 214 T HA 0.525 4.874 4.350 -0.001 0.000 0.299 214 T C -0.827 173.821 174.700 -0.087 0.000 1.011 214 T CA -0.324 61.724 62.100 -0.086 0.000 0.975 214 T CB 0.800 69.628 68.868 -0.068 0.000 0.962 214 T HN 0.245 nan 8.240 nan 0.000 0.448 215 L N 4.363 125.537 121.223 -0.081 0.000 2.325 215 L HA 0.700 5.040 4.340 -0.001 0.000 0.281 215 L C 0.273 177.111 176.870 -0.052 0.000 1.004 215 L CA -0.641 54.147 54.840 -0.086 0.000 0.823 215 L CB 1.669 43.676 42.059 -0.086 0.000 1.236 215 L HN 0.733 nan 8.230 nan 0.000 0.415 216 T N -1.849 112.668 114.554 -0.061 0.000 2.900 216 T HA 0.530 4.880 4.350 -0.001 0.000 0.303 216 T C -1.208 173.493 174.700 0.001 0.000 1.142 216 T CA -0.750 61.362 62.100 0.020 0.000 1.007 216 T CB 1.475 70.366 68.868 0.038 0.000 1.156 216 T HN 0.354 nan 8.240 nan 0.000 0.490 217 W N 0.821 122.206 121.300 0.141 0.000 2.570 217 W HA 0.640 5.300 4.660 -0.000 0.000 0.337 217 W C 0.133 176.774 176.519 0.203 0.000 1.067 217 W CA -0.511 56.951 57.345 0.195 0.000 1.229 217 W CB 1.851 31.420 29.460 0.181 0.000 1.355 217 W HN 0.666 nan 8.180 nan 0.000 0.555 218 Q N 2.387 122.519 119.800 0.552 0.000 2.397 218 Q HA 0.437 4.776 4.340 -0.001 0.000 0.275 218 Q C -0.876 175.251 176.000 0.212 0.000 1.090 218 Q CA -1.277 54.721 55.803 0.324 0.000 0.809 218 Q CB 3.114 32.019 28.738 0.279 0.000 1.362 218 Q HN 0.347 nan 8.270 nan 0.000 0.431 219 R N 2.082 122.582 120.500 -0.001 0.000 2.360 219 R HA 0.175 4.514 4.340 -0.001 0.000 0.318 219 R C -1.075 175.146 176.300 -0.132 0.000 0.950 219 R CA -0.123 55.811 56.100 -0.276 0.000 0.837 219 R CB 0.588 30.602 30.300 -0.477 0.000 1.165 219 R HN 0.690 nan 8.270 nan 0.000 0.458 220 D N 3.529 123.869 120.400 -0.100 0.000 2.811 220 D HA -0.192 4.448 4.640 -0.001 0.000 0.231 220 D C 0.785 177.083 176.300 -0.003 0.000 1.157 220 D CA 2.023 56.000 54.000 -0.038 0.000 0.716 220 D CB -1.039 39.731 40.800 -0.051 0.000 1.077 220 D HN 1.070 nan 8.370 nan 0.000 0.428 221 G N -0.792 108.025 108.800 0.028 0.000 2.176 221 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.253 221 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.253 221 G C -0.002 174.902 174.900 0.007 0.000 0.979 221 G CA 0.351 45.469 45.100 0.031 0.000 0.641 221 G HN 0.482 nan 8.290 nan 0.000 0.530 222 E N 1.124 121.327 120.200 0.006 0.000 2.151 222 E HA 0.420 4.769 4.350 -0.001 0.000 0.275 222 E C -0.857 175.760 176.600 0.030 0.000 0.936 222 E CA -0.835 55.567 56.400 0.004 0.000 0.777 222 E CB 0.893 30.590 29.700 -0.005 0.000 1.108 222 E HN 0.309 nan 8.360 nan 0.000 0.401 223 D N 2.592 123.007 120.400 0.025 0.000 2.455 223 D HA -0.032 4.607 4.640 -0.001 0.000 0.241 223 D C 0.172 176.520 176.300 0.079 0.000 1.138 223 D CA 0.418 54.451 54.000 0.056 0.000 0.877 223 D CB 0.610 41.424 40.800 0.024 0.000 1.187 223 D HN 0.171 nan 8.370 nan 0.000 0.451 224 Q N 1.721 121.602 119.800 0.135 0.000 2.375 224 Q HA 0.078 4.418 4.340 -0.001 0.000 0.316 224 Q C 0.868 176.935 176.000 0.111 0.000 0.927 224 Q CA -0.073 55.809 55.803 0.132 0.000 1.029 224 Q CB 0.113 28.970 28.738 0.199 0.000 1.202 224 Q HN 0.484 nan 8.270 nan 0.000 0.431 225 T N 1.307 115.908 114.554 0.078 0.000 2.649 225 T HA -0.253 4.096 4.350 -0.001 0.000 0.268 225 T C 1.384 176.111 174.700 0.046 0.000 1.036 225 T CA 1.909 64.043 62.100 0.057 0.000 1.157 225 T CB 0.007 68.894 68.868 0.031 0.000 0.861 225 T HN 0.576 nan 8.240 nan 0.000 0.445 226 Q N 0.406 120.229 119.800 0.038 0.000 2.212 226 Q HA 0.210 4.549 4.340 -0.001 0.000 0.213 226 Q C -0.262 175.755 176.000 0.028 0.000 0.874 226 Q CA 0.094 55.913 55.803 0.026 0.000 0.965 226 Q CB 0.426 29.174 28.738 0.017 0.000 1.074 226 Q HN 0.347 nan 8.270 nan 0.000 0.473 227 D N 1.510 121.936 120.400 0.043 0.000 2.602 227 D HA 0.054 4.693 4.640 -0.001 0.000 0.265 227 D C -0.531 175.786 176.300 0.030 0.000 1.454 227 D CA 0.284 54.306 54.000 0.035 0.000 0.795 227 D CB 1.419 42.249 40.800 0.049 0.000 1.140 227 D HN 0.345 nan 8.370 nan 0.000 0.486 228 T N -2.023 112.560 114.554 0.049 0.000 2.861 228 T HA 0.409 4.758 4.350 -0.001 0.000 0.287 228 T C -0.360 174.371 174.700 0.051 0.000 1.003 228 T CA -0.746 61.389 62.100 0.057 0.000 0.977 228 T CB 2.933 71.905 68.868 0.174 0.000 0.996 228 T HN -0.152 nan 8.240 nan 0.000 0.448 229 E N 3.025 123.257 120.200 0.053 0.000 2.152 229 E HA 0.383 4.732 4.350 -0.001 0.000 0.285 229 E C -0.940 175.643 176.600 -0.029 0.000 1.043 229 E CA -0.551 55.867 56.400 0.030 0.000 0.839 229 E CB 0.550 30.299 29.700 0.082 0.000 1.069 229 E HN 0.592 nan 8.360 nan 0.000 0.399 230 L N 5.247 126.401 121.223 -0.115 0.000 2.309 230 L HA 0.373 4.713 4.340 -0.001 0.000 0.282 230 L C -0.231 176.406 176.870 -0.388 0.000 1.036 230 L CA -0.991 53.714 54.840 -0.224 0.000 0.806 230 L CB 1.683 43.668 42.059 -0.123 0.000 1.220 230 L HN 0.429 nan 8.230 nan 0.000 0.429 231 V N 0.095 119.621 119.914 -0.646 0.000 2.612 231 V HA 0.432 4.551 4.120 -0.001 0.000 0.301 231 V C -0.002 175.880 176.094 -0.353 0.000 1.046 231 V CA -0.931 61.000 62.300 -0.616 0.000 0.946 231 V CB 1.576 32.769 31.823 -1.050 0.000 1.003 231 V HN 0.833 nan 8.190 nan 0.000 0.459 232 E N 2.028 122.093 120.200 -0.225 0.000 2.414 232 E HA 0.104 4.453 4.350 -0.001 0.000 0.263 232 E C -0.075 176.475 176.600 -0.083 0.000 1.000 232 E CA -0.271 56.053 56.400 -0.126 0.000 0.914 232 E CB 0.579 30.228 29.700 -0.085 0.000 0.948 232 E HN 0.884 nan 8.360 nan 0.000 0.444 233 T N 5.407 119.946 114.554 -0.024 0.000 2.908 233 T HA 0.023 4.372 4.350 -0.001 0.000 0.301 233 T C 0.105 174.877 174.700 0.120 0.000 1.019 233 T CA 0.318 62.467 62.100 0.081 0.000 1.152 233 T CB 0.029 68.952 68.868 0.092 0.000 0.966 233 T HN 0.455 nan 8.240 nan 0.000 0.540 234 R N 2.713 123.325 120.500 0.186 0.000 2.807 234 R HA 0.630 4.969 4.340 -0.001 0.000 0.276 234 R C -3.399 173.033 176.300 0.220 0.000 0.979 234 R CA -2.647 53.561 56.100 0.181 0.000 0.928 234 R CB 1.177 31.541 30.300 0.108 0.000 1.191 234 R HN 0.231 nan 8.270 nan 0.000 0.471 235 P HA 0.155 nan 4.420 nan 0.000 0.281 235 P C -0.132 177.087 177.300 -0.134 0.000 1.252 235 P CA -0.243 62.763 63.100 -0.156 0.000 0.778 235 P CB 1.598 33.229 31.700 -0.114 0.000 0.895 236 A N 3.392 126.081 122.820 -0.218 0.000 2.067 236 A HA 0.288 4.607 4.320 -0.001 0.000 0.217 236 A C 1.675 179.195 177.584 -0.108 0.000 1.156 236 A CA 1.396 53.364 52.037 -0.116 0.000 0.683 236 A CB -1.311 17.618 19.000 -0.119 0.000 0.808 236 A HN 0.682 nan 8.150 nan 0.000 0.455 237 G N -0.274 108.431 108.800 -0.158 0.000 2.179 237 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.220 237 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.220 237 G C 0.222 175.054 174.900 -0.113 0.000 0.990 237 G CA 0.763 45.794 45.100 -0.115 0.000 0.646 237 G HN 0.837 nan 8.290 nan 0.000 0.517 238 D N -0.570 119.749 120.400 -0.136 0.000 2.479 238 D HA 0.445 5.084 4.640 -0.001 0.000 0.218 238 D C 1.612 177.833 176.300 -0.132 0.000 1.177 238 D CA 0.512 54.447 54.000 -0.108 0.000 0.830 238 D CB -0.212 40.539 40.800 -0.081 0.000 1.014 238 D HN 1.526 nan 8.370 nan 0.000 0.503 239 G N 0.282 108.964 108.800 -0.195 0.000 2.213 239 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.226 239 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.226 239 G C 0.500 175.244 174.900 -0.260 0.000 0.992 239 G CA 0.328 45.306 45.100 -0.204 0.000 0.632 239 G HN 0.809 nan 8.290 nan 0.000 0.511 240 T N -1.320 113.057 114.554 -0.295 0.000 2.923 240 T HA 0.810 5.159 4.350 -0.001 0.000 0.281 240 T C -0.103 174.235 174.700 -0.604 0.000 0.995 240 T CA -0.732 61.221 62.100 -0.245 0.000 0.985 240 T CB 2.146 70.945 68.868 -0.115 0.000 1.114 240 T HN 0.388 nan 8.240 nan 0.000 0.548 241 F N -0.349 119.336 119.950 -0.441 0.000 2.618 241 F HA 0.638 5.165 4.527 -0.002 0.000 0.332 241 F C 0.488 175.777 175.800 -0.852 0.000 1.061 241 F CA -1.030 56.616 58.000 -0.589 0.000 0.974 241 F CB 2.272 40.953 39.000 -0.532 0.000 1.310 241 F HN 0.562 nan 8.300 nan 0.000 0.491 242 Q N 0.764 120.498 119.800 -0.109 0.000 2.456 242 Q HA 0.645 4.984 4.340 -0.001 0.000 0.283 242 Q C -1.490 174.750 176.000 0.399 0.000 1.084 242 Q CA -1.325 54.603 55.803 0.207 0.000 0.801 242 Q CB 3.746 32.648 28.738 0.273 0.000 1.434 242 Q HN 0.510 nan 8.270 nan 0.000 0.419 243 K N 1.298 121.974 120.400 0.460 0.000 2.622 243 K HA 0.389 4.708 4.320 -0.001 0.000 0.273 243 K C -2.136 174.535 176.600 0.118 0.000 0.957 243 K CA -0.559 55.841 56.287 0.189 0.000 0.861 243 K CB 1.685 34.309 32.500 0.207 0.000 1.405 243 K HN 0.761 nan 8.250 nan 0.000 0.406 244 W N 1.256 122.450 121.300 -0.176 0.000 3.107 244 W HA 0.795 5.454 4.660 -0.002 0.000 0.331 244 W C -1.909 174.493 176.519 -0.195 0.000 1.204 244 W CA -1.017 56.115 57.345 -0.354 0.000 1.184 244 W CB 1.296 30.163 29.460 -0.988 0.000 1.421 244 W HN 0.666 nan 8.180 nan 0.000 0.544 245 A N 1.788 124.786 122.820 0.296 0.000 2.343 245 A HA 0.878 5.197 4.320 -0.001 0.000 0.316 245 A C -1.049 176.937 177.584 0.671 0.000 1.104 245 A CA -0.545 51.722 52.037 0.384 0.000 0.768 245 A CB 1.210 20.389 19.000 0.299 0.000 1.213 245 A HN 1.188 nan 8.150 nan 0.000 0.456 246 A N 1.236 124.351 122.820 0.492 0.000 2.374 246 A HA 0.851 5.170 4.320 -0.001 0.000 0.317 246 A C -0.900 176.589 177.584 -0.158 0.000 1.094 246 A CA -0.639 51.505 52.037 0.178 0.000 0.765 246 A CB 1.643 20.756 19.000 0.190 0.000 1.268 246 A HN 2.067 nan 8.150 nan 0.000 0.438 247 V N 2.018 121.618 119.914 -0.523 0.000 2.971 247 V HA 0.597 4.716 4.120 -0.001 0.000 0.309 247 V C -1.104 174.661 176.094 -0.548 0.000 1.130 247 V CA -0.505 61.444 62.300 -0.584 0.000 0.964 247 V CB 2.236 33.494 31.823 -0.942 0.000 1.029 247 V HN 0.828 nan 8.190 nan 0.000 0.427 248 V N 6.502 126.187 119.914 -0.381 0.000 2.432 248 V HA 0.468 4.587 4.120 -0.001 0.000 0.275 248 V C -0.134 175.728 176.094 -0.387 0.000 1.043 248 V CA -0.271 61.831 62.300 -0.330 0.000 0.925 248 V CB 1.385 33.097 31.823 -0.185 0.000 0.985 248 V HN 0.639 nan 8.190 nan 0.000 0.466 249 V N 7.777 127.438 119.914 -0.422 0.000 2.409 249 V HA 0.392 4.512 4.120 -0.001 0.000 0.291 249 V C -2.321 173.684 176.094 -0.147 0.000 1.020 249 V CA -2.027 60.044 62.300 -0.382 0.000 0.848 249 V CB 1.916 33.410 31.823 -0.550 0.000 0.990 249 V HN 0.721 nan 8.190 nan 0.000 0.430 250 P HA 0.166 nan 4.420 nan 0.000 0.272 250 P C -0.089 177.232 177.300 0.034 0.000 1.223 250 P CA -0.099 63.014 63.100 0.022 0.000 0.784 250 P CB 0.407 32.142 31.700 0.060 0.000 0.923 251 S N 1.503 117.224 115.700 0.035 0.000 2.626 251 S HA 0.265 4.734 4.470 -0.001 0.000 0.303 251 S C 1.425 176.052 174.600 0.046 0.000 1.256 251 S CA 1.238 59.455 58.200 0.028 0.000 1.069 251 S CB -1.058 62.142 63.200 0.001 0.000 0.807 251 S HN 0.933 nan 8.310 nan 0.000 0.500 252 G N 3.091 111.923 108.800 0.054 0.000 2.160 252 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.244 252 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.244 252 G C 0.177 175.132 174.900 0.092 0.000 1.022 252 G CA 0.267 45.406 45.100 0.065 0.000 0.741 252 G HN 0.721 nan 8.290 nan 0.000 0.508 253 Q N -1.362 118.512 119.800 0.122 0.000 2.127 253 Q HA 0.238 4.577 4.340 -0.001 0.000 0.222 253 Q C 1.647 177.815 176.000 0.280 0.000 0.794 253 Q CA 0.092 56.006 55.803 0.185 0.000 1.010 253 Q CB 0.455 29.325 28.738 0.221 0.000 1.170 253 Q HN 0.455 nan 8.270 nan 0.000 0.479 254 E N 1.828 122.158 120.200 0.217 0.000 2.130 254 E HA -0.251 4.098 4.350 -0.001 0.000 0.196 254 E C 1.976 178.786 176.600 0.351 0.000 0.998 254 E CA 1.623 58.178 56.400 0.259 0.000 0.806 254 E CB 0.053 29.892 29.700 0.233 0.000 0.738 254 E HN 0.350 nan 8.360 nan 0.000 0.459 255 Q N 0.557 120.516 119.800 0.265 0.000 2.437 255 Q HA -0.102 4.238 4.340 -0.001 0.000 0.210 255 Q C 1.485 177.601 176.000 0.193 0.000 0.972 255 Q CA 1.066 57.000 55.803 0.218 0.000 0.903 255 Q CB -0.142 28.682 28.738 0.144 0.000 0.967 255 Q HN 0.301 nan 8.270 nan 0.000 0.486 256 R N -0.505 120.110 120.500 0.192 0.000 2.193 256 R HA 0.064 4.403 4.340 -0.001 0.000 0.213 256 R C 0.056 176.346 176.300 -0.017 0.000 1.055 256 R CA 0.422 56.539 56.100 0.028 0.000 0.995 256 R CB 0.064 30.296 30.300 -0.114 0.000 0.893 256 R HN 0.215 nan 8.270 nan 0.000 0.459 257 Y N 0.524 120.939 120.300 0.192 0.000 2.334 257 Y HA 0.208 4.757 4.550 -0.001 0.000 0.328 257 Y C 0.553 176.696 175.900 0.405 0.000 1.130 257 Y CA -0.554 57.733 58.100 0.311 0.000 1.163 257 Y CB 1.731 40.339 38.460 0.248 0.000 1.207 257 Y HN -0.118 nan 8.280 nan 0.000 0.471 258 T N -0.864 114.016 114.554 0.543 0.000 2.921 258 T HA 0.401 4.750 4.350 -0.001 0.000 0.297 258 T C -1.041 173.547 174.700 -0.186 0.000 1.013 258 T CA -0.853 61.340 62.100 0.155 0.000 0.990 258 T CB 0.748 69.608 68.868 -0.013 0.000 1.023 258 T HN 0.804 nan 8.240 nan 0.000 0.447 259 c N 4.827 122.995 118.600 -0.720 0.000 2.369 259 c HA 0.566 5.135 4.570 -0.001 0.000 0.358 259 c C -0.216 173.450 174.090 -0.707 0.000 1.274 259 c CA -0.301 55.389 56.329 -1.065 0.000 1.935 259 c CB -0.889 40.815 42.510 -1.343 0.000 2.431 259 c HN 0.983 nan 8.230 nan 0.000 0.545 260 H N 4.513 123.389 119.070 -0.323 0.000 2.505 260 H HA 0.494 5.049 4.556 -0.001 0.000 0.338 260 H C -0.789 174.442 175.328 -0.162 0.000 1.057 260 H CA -0.311 55.631 56.048 -0.176 0.000 1.202 260 H CB 1.722 31.419 29.762 -0.108 0.000 1.466 260 H HN 0.516 nan 8.280 nan 0.000 0.499 261 V N 4.272 124.163 119.914 -0.038 0.000 2.448 261 V HA 0.245 4.365 4.120 -0.001 0.000 0.295 261 V C -0.261 175.818 176.094 -0.024 0.000 1.025 261 V CA -0.793 61.472 62.300 -0.059 0.000 0.859 261 V CB 1.821 33.597 31.823 -0.078 0.000 0.988 261 V HN 0.722 nan 8.190 nan 0.000 0.431 262 Q N 3.403 123.183 119.800 -0.034 0.000 2.330 262 Q HA 0.699 5.038 4.340 -0.001 0.000 0.269 262 Q C -1.213 174.787 176.000 -0.001 0.000 1.022 262 Q CA -0.673 55.120 55.803 -0.017 0.000 0.796 262 Q CB 2.804 31.522 28.738 -0.033 0.000 1.271 262 Q HN 0.897 nan 8.270 nan 0.000 0.450 263 H N -0.050 118.964 119.070 -0.093 0.000 3.046 263 H HA 0.078 4.633 4.556 -0.002 0.000 0.363 263 H C 0.086 175.387 175.328 -0.045 0.000 1.203 263 H CA -0.413 55.575 56.048 -0.100 0.000 1.169 263 H CB 1.827 31.506 29.762 -0.139 0.000 1.851 263 H HN 0.748 nan 8.280 nan 0.000 0.546 264 E N 2.222 122.114 120.200 -0.513 0.000 2.219 264 E HA -0.121 4.228 4.350 -0.001 0.000 0.198 264 E C 1.244 177.852 176.600 0.013 0.000 0.998 264 E CA 1.403 57.663 56.400 -0.233 0.000 0.818 264 E CB -0.277 29.245 29.700 -0.297 0.000 0.741 264 E HN 0.786 nan 8.360 nan 0.000 0.477 265 G N 0.302 109.272 108.800 0.282 0.000 3.088 265 G HA2 0.122 4.081 3.960 -0.001 0.000 0.212 265 G HA3 0.122 4.081 3.960 -0.001 0.000 0.212 265 G C 0.280 175.290 174.900 0.183 0.000 1.173 265 G CA -0.295 44.978 45.100 0.288 0.000 0.779 265 G HN 0.044 nan 8.290 nan 0.000 0.540 266 L N 0.667 121.977 121.223 0.146 0.000 2.280 266 L HA 0.314 4.654 4.340 -0.001 0.000 0.287 266 L C -1.293 175.609 176.870 0.054 0.000 1.023 266 L CA -1.893 52.999 54.840 0.087 0.000 0.819 266 L CB 2.279 44.383 42.059 0.075 0.000 1.212 266 L HN -0.099 nan 8.230 nan 0.000 0.420 267 P HA -0.168 nan 4.420 nan 0.000 0.216 267 P C -0.498 176.816 177.300 0.023 0.000 1.157 267 P CA 1.476 64.595 63.100 0.031 0.000 0.880 267 P CB 0.100 31.817 31.700 0.029 0.000 0.791 268 K N -2.203 118.211 120.400 0.023 0.000 2.435 268 K HA 0.509 4.828 4.320 -0.001 0.000 0.251 268 K C -3.161 173.452 176.600 0.021 0.000 0.954 268 K CA -2.724 53.574 56.287 0.018 0.000 0.820 268 K CB 0.155 32.664 32.500 0.017 0.000 1.292 268 K HN -0.240 nan 8.250 nan 0.000 0.436 269 P HA 0.064 nan 4.420 nan 0.000 0.266 269 P C -0.464 176.851 177.300 0.025 0.000 1.193 269 P CA -0.001 63.113 63.100 0.024 0.000 0.770 269 P CB 0.385 32.103 31.700 0.030 0.000 0.836 270 L N 2.089 123.318 121.223 0.010 0.000 2.343 270 L HA 0.405 4.744 4.340 -0.001 0.000 0.275 270 L C 0.447 177.285 176.870 -0.054 0.000 1.056 270 L CA -0.117 54.714 54.840 -0.015 0.000 0.804 270 L CB 1.183 43.227 42.059 -0.024 0.000 1.203 270 L HN 0.287 nan 8.230 nan 0.000 0.440 271 T N 4.175 118.678 114.554 -0.085 0.000 2.833 271 T HA 0.564 4.914 4.350 -0.001 0.000 0.297 271 T C -0.385 174.209 174.700 -0.176 0.000 1.015 271 T CA -0.410 61.563 62.100 -0.211 0.000 0.963 271 T CB 0.711 69.501 68.868 -0.130 0.000 0.955 271 T HN 0.253 nan 8.240 nan 0.000 0.449 272 L N 4.238 125.319 121.223 -0.237 0.000 2.334 272 L HA 0.809 5.148 4.340 -0.001 0.000 0.276 272 L C 0.079 176.909 176.870 -0.068 0.000 1.014 272 L CA -1.221 53.547 54.840 -0.120 0.000 0.815 272 L CB 1.740 43.741 42.059 -0.096 0.000 1.268 272 L HN 0.609 nan 8.230 nan 0.000 0.428 273 R N 1.514 122.049 120.500 0.057 0.000 2.535 273 R HA 0.247 4.586 4.340 -0.001 0.000 0.274 273 R C -1.492 174.953 176.300 0.243 0.000 1.090 273 R CA -0.733 55.482 56.100 0.192 0.000 0.930 273 R CB 1.148 31.535 30.300 0.146 0.000 1.223 273 R HN 0.677 nan 8.270 nan 0.000 0.441 274 W N 5.752 127.161 121.300 0.181 0.000 2.505 274 W HA 0.043 4.702 4.660 -0.001 0.000 0.332 274 W C -0.737 175.831 176.519 0.081 0.000 1.434 274 W CA 1.247 58.671 57.345 0.132 0.000 1.320 274 W CB 0.544 30.098 29.460 0.156 0.000 1.363 274 W HN 0.957 nan 8.180 nan 0.000 0.565 275 E N 0.000 120.013 120.200 -0.312 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.281 56.400 -0.198 0.000 0.976 275 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440