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 3i6g_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 3.946 3.960 -0.024 0.000 0.244 1 G C 0.000 174.834 174.900 -0.110 0.000 0.946 1 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 2 S N -0.055 115.527 115.700 -0.196 0.000 2.603 2 S HA 0.692 5.147 4.470 -0.024 0.000 0.268 2 S C -0.428 173.889 174.600 -0.472 0.000 1.317 2 S CA -0.393 57.703 58.200 -0.174 0.000 1.012 2 S CB 0.608 63.751 63.200 -0.095 0.000 0.926 2 S HN 0.543 nan 8.310 nan 0.000 0.539 3 H N -0.163 118.895 119.070 -0.020 0.000 2.977 3 H HA 0.636 5.183 4.556 -0.015 0.000 0.350 3 H C -0.741 174.567 175.328 -0.033 0.000 1.238 3 H CA -0.691 55.326 56.048 -0.051 0.000 1.124 3 H CB 1.919 31.588 29.762 -0.154 0.000 1.866 3 H HN 0.709 nan 8.280 nan 0.000 0.550 4 S N 0.738 116.517 115.700 0.130 0.000 2.556 4 S HA 0.572 5.027 4.470 -0.024 0.000 0.271 4 S C -0.808 173.867 174.600 0.125 0.000 1.135 4 S CA -0.951 57.313 58.200 0.106 0.000 0.858 4 S CB 2.675 65.920 63.200 0.076 0.000 1.114 4 S HN 0.599 nan 8.310 nan 0.000 0.468 5 M N 2.485 122.171 119.600 0.144 0.000 2.393 5 M HA 0.625 5.091 4.480 -0.024 0.000 0.316 5 M C -1.497 174.882 176.300 0.131 0.000 1.087 5 M CA -0.403 54.998 55.300 0.167 0.000 0.937 5 M CB 1.478 34.210 32.600 0.219 0.000 1.668 5 M HN 0.787 nan 8.290 nan 0.000 0.438 6 R N 3.749 124.276 120.500 0.046 0.000 2.574 6 R HA 0.422 4.747 4.340 -0.024 0.000 0.288 6 R C -2.123 173.970 176.300 -0.344 0.000 1.004 6 R CA -0.584 55.437 56.100 -0.131 0.000 0.895 6 R CB 1.982 32.206 30.300 -0.127 0.000 1.191 6 R HN 0.697 nan 8.270 nan 0.000 0.444 7 Y N 1.647 121.697 120.300 -0.417 0.000 2.377 7 Y HA 0.501 5.038 4.550 -0.022 0.000 0.339 7 Y C -0.216 175.101 175.900 -0.970 0.000 1.011 7 Y CA -0.534 57.199 58.100 -0.610 0.000 1.093 7 Y CB 1.543 39.579 38.460 -0.708 0.000 1.201 7 Y HN 0.380 nan 8.280 nan 0.000 0.455 8 F N 3.399 123.026 119.950 -0.538 0.000 2.507 8 F HA 0.600 5.112 4.527 -0.026 0.000 0.325 8 F C -1.155 174.243 175.800 -0.669 0.000 1.116 8 F CA -1.035 56.719 58.000 -0.409 0.000 0.930 8 F CB 1.202 40.090 39.000 -0.188 0.000 1.146 8 F HN 0.206 nan 8.300 nan 0.000 0.447 9 F N 0.582 120.618 119.950 0.143 0.000 2.529 9 F HA 0.637 5.150 4.527 -0.024 0.000 0.320 9 F C -0.192 175.652 175.800 0.074 0.000 1.118 9 F CA -0.907 57.108 58.000 0.025 0.000 0.915 9 F CB 2.326 41.402 39.000 0.125 0.000 1.161 9 F HN 0.214 nan 8.300 nan 0.000 0.445 10 T N 1.544 116.164 114.554 0.111 0.000 2.841 10 T HA 0.515 4.850 4.350 -0.024 0.000 0.285 10 T C -0.712 174.119 174.700 0.218 0.000 0.991 10 T CA -0.798 61.396 62.100 0.156 0.000 0.966 10 T CB 1.514 70.423 68.868 0.067 0.000 0.962 10 T HN 0.479 nan 8.240 nan 0.000 0.438 11 S N 2.090 118.006 115.700 0.360 0.000 2.473 11 S HA 0.667 5.122 4.470 -0.024 0.000 0.307 11 S C -0.529 174.224 174.600 0.254 0.000 1.094 11 S CA -0.700 57.737 58.200 0.395 0.000 1.070 11 S CB 1.343 64.857 63.200 0.524 0.000 1.019 11 S HN 0.520 nan 8.310 nan 0.000 0.480 12 V N 3.380 123.416 119.914 0.204 0.000 2.409 12 V HA 0.398 4.503 4.120 -0.024 0.000 0.290 12 V C 0.306 176.479 176.094 0.132 0.000 1.017 12 V CA -0.934 61.452 62.300 0.144 0.000 0.841 12 V CB 1.458 33.336 31.823 0.093 0.000 1.003 12 V HN 0.987 nan 8.190 nan 0.000 0.426 13 S N 5.075 120.858 115.700 0.138 0.000 2.568 13 S HA 0.444 4.900 4.470 -0.024 0.000 0.282 13 S C 0.211 174.857 174.600 0.077 0.000 1.338 13 S CA -0.484 57.787 58.200 0.119 0.000 1.045 13 S CB 0.381 63.671 63.200 0.150 0.000 0.873 13 S HN 0.916 nan 8.310 nan 0.000 0.516 14 R N -0.011 120.528 120.500 0.065 0.000 2.754 14 R HA 0.348 4.674 4.340 -0.024 0.000 0.255 14 R C -3.414 172.909 176.300 0.039 0.000 1.723 14 R CA -1.635 54.490 56.100 0.042 0.000 1.596 14 R CB -0.112 30.210 30.300 0.037 0.000 1.424 14 R HN 0.349 nan 8.270 nan 0.000 0.662 15 P HA -0.017 nan 4.420 nan 0.000 0.261 15 P C 0.990 178.307 177.300 0.029 0.000 1.173 15 P CA 1.662 64.786 63.100 0.040 0.000 0.760 15 P CB 0.752 32.479 31.700 0.044 0.000 0.783 16 G N 3.092 111.908 108.800 0.027 0.000 2.189 16 G HA2 -0.292 3.654 3.960 -0.024 0.000 0.267 16 G HA3 -0.292 3.654 3.960 -0.024 0.000 0.267 16 G C 0.740 175.651 174.900 0.019 0.000 0.975 16 G CA -0.182 44.930 45.100 0.021 0.000 0.644 16 G HN 0.578 nan 8.290 nan 0.000 0.537 17 R N -0.016 120.497 120.500 0.023 0.000 2.659 17 R HA 0.483 4.809 4.340 -0.024 0.000 0.418 17 R C 1.052 177.368 176.300 0.026 0.000 1.076 17 R CA 0.646 56.758 56.100 0.021 0.000 1.093 17 R CB 0.470 30.781 30.300 0.019 0.000 1.400 17 R HN 1.579 nan 8.270 nan 0.000 0.583 18 G N 1.187 110.004 108.800 0.029 0.000 2.549 18 G HA2 -0.191 3.755 3.960 -0.024 0.000 0.404 18 G HA3 -0.191 3.755 3.960 -0.024 0.000 0.404 18 G C -0.741 174.185 174.900 0.044 0.000 1.292 18 G CA -0.902 44.219 45.100 0.034 0.000 0.935 18 G HN 0.063 nan 8.290 nan 0.000 0.512 19 E N 0.669 120.898 120.200 0.049 0.000 2.392 19 E HA 0.370 4.706 4.350 -0.024 0.000 0.256 19 E C -2.046 174.603 176.600 0.082 0.000 1.145 19 E CA -1.101 55.335 56.400 0.061 0.000 0.929 19 E CB 0.087 29.823 29.700 0.059 0.000 0.998 19 E HN 0.270 nan 8.360 nan 0.000 0.442 20 P HA 0.048 nan 4.420 nan 0.000 0.268 20 P C -0.209 177.191 177.300 0.167 0.000 1.205 20 P CA -0.069 63.110 63.100 0.133 0.000 0.771 20 P CB 0.392 32.187 31.700 0.159 0.000 0.858 21 R N 3.038 123.630 120.500 0.152 0.000 2.484 21 R HA 0.231 4.556 4.340 -0.024 0.000 0.293 21 R C -1.209 175.250 176.300 0.266 0.000 1.023 21 R CA 0.416 56.614 56.100 0.163 0.000 1.037 21 R CB -0.892 29.467 30.300 0.098 0.000 0.951 21 R HN 0.360 nan 8.270 nan 0.000 0.418 22 F N 6.236 126.264 119.950 0.129 0.000 2.493 22 F HA 0.555 5.068 4.527 -0.024 0.000 0.329 22 F C -1.153 174.766 175.800 0.199 0.000 1.126 22 F CA -1.071 57.036 58.000 0.179 0.000 0.937 22 F CB 1.014 40.140 39.000 0.209 0.000 1.146 22 F HN 0.412 nan 8.300 nan 0.000 0.442 23 I N 5.666 125.935 120.570 -0.501 0.000 2.466 23 I HA 0.684 4.840 4.170 -0.024 0.000 0.289 23 I C -0.825 174.949 176.117 -0.571 0.000 1.026 23 I CA -0.926 60.131 61.300 -0.405 0.000 1.078 23 I CB 1.937 39.833 38.000 -0.175 0.000 1.249 23 I HN 0.750 nan 8.210 nan 0.000 0.429 24 A N 6.222 128.820 122.820 -0.370 0.000 2.343 24 A HA 0.889 5.195 4.320 -0.024 0.000 0.316 24 A C -0.785 176.690 177.584 -0.182 0.000 1.104 24 A CA -0.585 51.272 52.037 -0.301 0.000 0.768 24 A CB 1.629 20.581 19.000 -0.080 0.000 1.213 24 A HN 0.586 nan 8.150 nan 0.000 0.456 25 V N -0.183 119.614 119.914 -0.196 0.000 2.789 25 V HA 0.968 5.073 4.120 -0.024 0.000 0.311 25 V C 0.121 176.163 176.094 -0.087 0.000 1.073 25 V CA -0.160 62.068 62.300 -0.119 0.000 0.921 25 V CB 1.428 33.248 31.823 -0.004 0.000 1.009 25 V HN 1.401 nan 8.190 nan 0.000 0.426 26 G N 2.208 110.803 108.800 -0.341 0.000 2.416 26 G HA2 0.702 4.648 3.960 -0.024 0.000 0.329 26 G HA3 0.702 4.648 3.960 -0.024 0.000 0.329 26 G C -1.910 172.761 174.900 -0.382 0.000 1.173 26 G CA -0.637 44.105 45.100 -0.596 0.000 0.929 26 G HN 0.663 nan 8.290 nan 0.000 0.475 27 Y N 0.329 120.662 120.300 0.055 0.000 2.462 27 Y HA 0.522 5.058 4.550 -0.024 0.000 0.346 27 Y C -0.117 175.999 175.900 0.360 0.000 0.976 27 Y CA -0.757 57.527 58.100 0.306 0.000 1.044 27 Y CB 2.906 41.510 38.460 0.240 0.000 1.230 27 Y HN 0.377 nan 8.280 nan 0.000 0.455 28 V N 4.145 124.345 119.914 0.478 0.000 2.417 28 V HA 0.306 4.412 4.120 -0.024 0.000 0.291 28 V C -0.251 176.041 176.094 0.331 0.000 1.024 28 V CA -0.797 61.671 62.300 0.279 0.000 0.861 28 V CB 1.071 32.950 31.823 0.093 0.000 0.985 28 V HN 0.969 nan 8.190 nan 0.000 0.436 29 D N 3.297 123.856 120.400 0.266 0.000 3.574 29 D HA -0.244 4.382 4.640 -0.024 0.000 0.153 29 D C 0.570 177.053 176.300 0.306 0.000 0.965 29 D CA 1.875 56.021 54.000 0.243 0.000 1.047 29 D CB -0.316 40.652 40.800 0.279 0.000 0.492 29 D HN 0.734 nan 8.370 nan 0.000 0.492 30 D N 0.480 121.094 120.400 0.357 0.000 2.358 30 D HA 0.147 4.773 4.640 -0.024 0.000 0.224 30 D C -0.257 176.474 176.300 0.718 0.000 1.123 30 D CA 0.411 54.679 54.000 0.448 0.000 0.833 30 D CB 0.130 41.075 40.800 0.242 0.000 0.946 30 D HN 0.057 nan 8.370 nan 0.000 0.505 31 T N 0.866 115.802 114.554 0.637 0.000 2.786 31 T HA 0.183 4.519 4.350 -0.024 0.000 0.283 31 T C -0.035 174.786 174.700 0.202 0.000 0.992 31 T CA -0.591 61.773 62.100 0.439 0.000 0.954 31 T CB 2.442 71.554 68.868 0.407 0.000 0.934 31 T HN -0.043 nan 8.240 nan 0.000 0.440 32 Q N 2.723 122.410 119.800 -0.188 0.000 2.304 32 Q HA 0.295 4.620 4.340 -0.024 0.000 0.260 32 Q C -0.173 175.683 176.000 -0.239 0.000 0.965 32 Q CA -0.251 55.173 55.803 -0.632 0.000 0.898 32 Q CB 0.328 28.605 28.738 -0.769 0.000 1.196 32 Q HN 0.828 nan 8.270 nan 0.000 0.402 33 F N 2.903 122.614 119.950 -0.400 0.000 2.778 33 F HA 0.309 4.822 4.527 -0.024 0.000 0.314 33 F C -0.456 175.160 175.800 -0.306 0.000 1.073 33 F CA -0.318 57.407 58.000 -0.459 0.000 1.218 33 F CB 0.312 38.918 39.000 -0.656 0.000 1.037 33 F HN 0.202 nan 8.300 nan 0.000 0.594 34 V N 0.549 119.926 119.914 -0.895 0.000 3.159 34 V HA 0.920 5.026 4.120 -0.024 0.000 0.308 34 V C -1.113 174.783 176.094 -0.331 0.000 1.190 34 V CA -1.173 60.835 62.300 -0.486 0.000 1.037 34 V CB 2.008 33.566 31.823 -0.442 0.000 1.060 34 V HN 0.562 nan 8.190 nan 0.000 0.437 35 R N 1.576 121.993 120.500 -0.139 0.000 2.707 35 R HA 0.847 5.173 4.340 -0.024 0.000 0.272 35 R C -1.891 174.446 176.300 0.063 0.000 1.011 35 R CA -0.571 55.478 56.100 -0.085 0.000 0.893 35 R CB 1.640 31.865 30.300 -0.125 0.000 1.233 35 R HN 1.007 nan 8.270 nan 0.000 0.464 36 F N 1.321 121.221 119.950 -0.084 0.000 2.569 36 F HA 0.542 5.055 4.527 -0.024 0.000 0.312 36 F C -1.623 174.150 175.800 -0.044 0.000 1.109 36 F CA -0.611 57.375 58.000 -0.023 0.000 0.919 36 F CB 2.426 41.464 39.000 0.063 0.000 1.211 36 F HN 0.724 nan 8.300 nan 0.000 0.446 37 D N 2.745 122.723 120.400 -0.703 0.000 2.686 37 D HA 0.168 4.793 4.640 -0.024 0.000 0.249 37 D C 0.533 176.495 176.300 -0.563 0.000 1.260 37 D CA 0.012 53.760 54.000 -0.420 0.000 0.910 37 D CB 2.153 42.799 40.800 -0.257 0.000 1.323 37 D HN 0.569 nan 8.370 nan 0.000 0.561 38 S N 2.595 118.206 115.700 -0.147 0.000 2.440 38 S HA -0.172 4.283 4.470 -0.024 0.000 0.238 38 S C 0.854 175.426 174.600 -0.047 0.000 1.010 38 S CA 0.981 59.201 58.200 0.033 0.000 0.972 38 S CB 0.090 63.472 63.200 0.303 0.000 0.774 38 S HN 0.385 nan 8.310 nan 0.000 0.501 39 D N 1.696 122.051 120.400 -0.075 0.000 2.350 39 D HA 0.459 5.085 4.640 -0.024 0.000 0.213 39 D C 0.828 177.070 176.300 -0.096 0.000 1.031 39 D CA 0.537 54.503 54.000 -0.057 0.000 0.861 39 D CB 0.179 40.960 40.800 -0.032 0.000 0.926 39 D HN 0.596 nan 8.370 nan 0.000 0.520 40 A N 0.354 123.074 122.820 -0.166 0.000 2.313 40 A HA 0.566 4.872 4.320 -0.024 0.000 0.261 40 A C 1.486 178.986 177.584 -0.140 0.000 1.090 40 A CA 0.287 52.225 52.037 -0.164 0.000 0.807 40 A CB 0.624 19.491 19.000 -0.221 0.000 1.055 40 A HN 0.120 nan 8.150 nan 0.000 0.492 41 A N 0.306 123.062 122.820 -0.108 0.000 1.930 41 A HA 0.033 4.338 4.320 -0.024 0.000 0.215 41 A C 2.379 179.921 177.584 -0.070 0.000 1.176 41 A CA 1.923 53.914 52.037 -0.075 0.000 0.632 41 A CB -1.069 17.895 19.000 -0.061 0.000 0.819 41 A HN 1.595 nan 8.150 nan 0.000 0.445 42 S N -1.610 114.035 115.700 -0.091 0.000 2.368 42 S HA -0.203 4.253 4.470 -0.024 0.000 0.225 42 S C 0.952 175.538 174.600 -0.023 0.000 1.030 42 S CA 1.326 59.487 58.200 -0.065 0.000 0.999 42 S CB -0.322 62.827 63.200 -0.085 0.000 0.844 42 S HN 0.531 nan 8.310 nan 0.000 0.459 43 Q N 0.208 119.977 119.800 -0.052 0.000 2.494 43 Q HA -0.127 4.199 4.340 -0.024 0.000 0.272 43 Q C -0.475 175.705 176.000 0.299 0.000 1.145 43 Q CA 1.038 56.893 55.803 0.087 0.000 0.943 43 Q CB -1.665 27.138 28.738 0.108 0.000 1.338 43 Q HN 0.783 nan 8.270 nan 0.000 0.492 44 R N -0.754 119.888 120.500 0.237 0.000 2.808 44 R HA 0.582 4.908 4.340 -0.024 0.000 0.272 44 R C -0.061 176.484 176.300 0.409 0.000 0.995 44 R CA -1.278 55.011 56.100 0.316 0.000 0.917 44 R CB 0.885 31.266 30.300 0.135 0.000 1.217 44 R HN 0.078 nan 8.270 nan 0.000 0.471 45 M N 1.919 121.761 119.600 0.404 0.000 2.252 45 M HA 0.057 4.522 4.480 -0.024 0.000 0.348 45 M C -0.747 175.700 176.300 0.246 0.000 1.334 45 M CA 1.172 56.694 55.300 0.370 0.000 1.071 45 M CB 0.308 33.100 32.600 0.320 0.000 1.763 45 M HN 0.373 nan 8.290 nan 0.000 0.452 46 E N 6.171 126.441 120.200 0.117 0.000 2.212 46 E HA 0.489 4.825 4.350 -0.024 0.000 0.268 46 E C -2.524 174.035 176.600 -0.068 0.000 0.902 46 E CA -2.163 54.171 56.400 -0.110 0.000 0.779 46 E CB 1.125 30.745 29.700 -0.133 0.000 1.172 46 E HN 0.436 nan 8.360 nan 0.000 0.409 47 P HA 0.115 nan 4.420 nan 0.000 0.271 47 P C -0.072 177.147 177.300 -0.135 0.000 1.216 47 P CA -0.234 62.831 63.100 -0.058 0.000 0.776 47 P CB 0.688 32.276 31.700 -0.187 0.000 0.881 48 R N 0.864 121.265 120.500 -0.165 0.000 2.538 48 R HA 0.489 4.815 4.340 -0.024 0.000 0.372 48 R C -0.293 175.860 176.300 -0.244 0.000 0.950 48 R CA -0.170 55.809 56.100 -0.203 0.000 1.168 48 R CB 0.668 30.834 30.300 -0.224 0.000 1.542 48 R HN 0.506 nan 8.270 nan 0.000 0.536 49 A N 0.795 123.406 122.820 -0.348 0.000 2.449 49 A HA 0.632 4.938 4.320 -0.024 0.000 0.302 49 A C -2.233 175.030 177.584 -0.534 0.000 1.048 49 A CA -1.309 50.417 52.037 -0.518 0.000 0.708 49 A CB 1.928 20.367 19.000 -0.936 0.000 1.274 49 A HN -0.197 nan 8.150 nan 0.000 0.410 50 P HA -0.167 nan 4.420 nan 0.000 0.215 50 P C 1.376 178.614 177.300 -0.103 0.000 1.157 50 P CA 1.858 64.872 63.100 -0.142 0.000 0.874 50 P CB -0.101 31.596 31.700 -0.005 0.000 0.790 51 W N -1.303 120.004 121.300 0.012 0.000 2.611 51 W HA 0.070 4.717 4.660 -0.022 0.000 0.251 51 W C 1.245 177.770 176.519 0.010 0.000 1.265 51 W CA 0.002 57.352 57.345 0.008 0.000 1.295 51 W CB -1.323 28.128 29.460 -0.015 0.000 1.129 51 W HN -0.060 nan 8.180 nan 0.000 0.630 52 I N 1.549 121.944 120.570 -0.291 0.000 3.228 52 I HA -0.039 4.117 4.170 -0.024 0.000 0.279 52 I C 2.218 178.437 176.117 0.170 0.000 1.221 52 I CA 0.931 62.146 61.300 -0.141 0.000 1.458 52 I CB -0.263 37.554 38.000 -0.305 0.000 1.105 52 I HN -0.152 nan 8.210 nan 0.000 0.445 53 E N 0.306 120.588 120.200 0.136 0.000 2.160 53 E HA -0.313 4.023 4.350 -0.024 0.000 0.195 53 E C 1.901 178.661 176.600 0.266 0.000 0.991 53 E CA 1.478 58.002 56.400 0.206 0.000 0.810 53 E CB -0.165 29.560 29.700 0.043 0.000 0.742 53 E HN 0.712 nan 8.360 nan 0.000 0.466 54 Q N 0.938 120.852 119.800 0.191 0.000 2.369 54 Q HA -0.034 4.291 4.340 -0.024 0.000 0.206 54 Q C 0.204 176.314 176.000 0.183 0.000 0.963 54 Q CA 0.463 56.367 55.803 0.169 0.000 0.894 54 Q CB 0.031 28.849 28.738 0.133 0.000 0.965 54 Q HN 0.027 nan 8.270 nan 0.000 0.475 55 E N 1.880 122.171 120.200 0.151 0.000 2.452 55 E HA 0.068 4.404 4.350 -0.024 0.000 0.261 55 E C 0.296 177.045 176.600 0.248 0.000 0.987 55 E CA 0.779 57.183 56.400 0.007 0.000 0.926 55 E CB 0.555 29.887 29.700 -0.613 0.000 0.934 55 E HN 0.401 nan 8.360 nan 0.000 0.452 56 G N 2.920 111.846 108.800 0.210 0.000 2.621 56 G HA2 0.157 4.103 3.960 -0.024 0.000 0.271 56 G HA3 0.157 4.103 3.960 -0.024 0.000 0.271 56 G C -1.604 173.526 174.900 0.385 0.000 1.236 56 G CA -0.956 44.310 45.100 0.276 0.000 0.958 56 G HN 0.292 nan 8.290 nan 0.000 0.512 57 P HA -0.090 nan 4.420 nan 0.000 0.218 57 P C 1.477 178.937 177.300 0.268 0.000 1.148 57 P CA 1.361 64.656 63.100 0.325 0.000 0.822 57 P CB 0.240 32.061 31.700 0.201 0.000 0.784 58 E N -1.440 118.887 120.200 0.213 0.000 2.106 58 E HA -0.237 4.099 4.350 -0.024 0.000 0.192 58 E C 1.924 178.621 176.600 0.162 0.000 0.984 58 E CA 0.764 57.265 56.400 0.168 0.000 0.806 58 E CB -0.576 29.215 29.700 0.152 0.000 0.750 58 E HN 0.193 nan 8.360 nan 0.000 0.458 59 Y N -0.324 119.996 120.300 0.033 0.000 2.114 59 Y HA -0.209 4.327 4.550 -0.024 0.000 0.284 59 Y C 1.601 177.393 175.900 -0.181 0.000 1.143 59 Y CA 2.128 60.157 58.100 -0.117 0.000 1.135 59 Y CB -0.546 37.738 38.460 -0.294 0.000 0.980 59 Y HN 0.115 nan 8.280 nan 0.000 0.499 60 W N 0.776 122.177 121.300 0.168 0.000 2.374 60 W HA -0.153 4.492 4.660 -0.024 0.000 0.288 60 W C 2.041 178.548 176.519 -0.020 0.000 1.218 60 W CA 1.010 58.386 57.345 0.052 0.000 1.245 60 W CB -0.309 29.227 29.460 0.127 0.000 1.126 60 W HN 0.094 nan 8.180 nan 0.000 0.545 61 D N -0.541 119.977 120.400 0.197 0.000 2.097 61 D HA -0.111 4.514 4.640 -0.024 0.000 0.197 61 D C 2.436 178.750 176.300 0.023 0.000 0.984 61 D CA 1.845 55.911 54.000 0.110 0.000 0.826 61 D CB -1.121 39.741 40.800 0.104 0.000 0.973 61 D HN 0.156 nan 8.370 nan 0.000 0.460 62 G N 0.980 109.763 108.800 -0.028 0.000 2.446 62 G HA2 -0.245 3.701 3.960 -0.024 0.000 0.217 62 G HA3 -0.245 3.701 3.960 -0.024 0.000 0.217 62 G C 1.500 176.303 174.900 -0.161 0.000 1.168 62 G CA 0.604 45.658 45.100 -0.077 0.000 0.771 62 G HN 0.151 nan 8.290 nan 0.000 0.551 63 E N 0.410 120.430 120.200 -0.300 0.000 2.106 63 E HA -0.071 4.264 4.350 -0.024 0.000 0.192 63 E C 2.747 179.246 176.600 -0.168 0.000 0.984 63 E CA 1.211 57.411 56.400 -0.332 0.000 0.806 63 E CB -0.783 28.595 29.700 -0.537 0.000 0.750 63 E HN 0.329 nan 8.360 nan 0.000 0.458 64 T N 1.189 115.710 114.554 -0.055 0.000 2.777 64 T HA -0.092 4.244 4.350 -0.024 0.000 0.266 64 T C 1.955 176.596 174.700 -0.098 0.000 1.040 64 T CA 0.970 63.059 62.100 -0.018 0.000 1.141 64 T CB -0.029 68.892 68.868 0.088 0.000 0.868 64 T HN 0.120 nan 8.240 nan 0.000 0.444 65 R N 0.819 121.276 120.500 -0.071 0.000 2.075 65 R HA 0.014 4.340 4.340 -0.024 0.000 0.232 65 R C 2.566 178.806 176.300 -0.100 0.000 1.126 65 R CA 1.138 57.195 56.100 -0.071 0.000 0.963 65 R CB -0.106 30.172 30.300 -0.037 0.000 0.858 65 R HN 0.352 nan 8.270 nan 0.000 0.435 66 K N 0.095 120.427 120.400 -0.114 0.000 2.057 66 K HA -0.085 4.220 4.320 -0.024 0.000 0.206 66 K C 2.036 178.551 176.600 -0.142 0.000 1.050 66 K CA 0.998 57.228 56.287 -0.094 0.000 0.935 66 K CB -0.215 32.209 32.500 -0.127 0.000 0.715 66 K HN 0.004 nan 8.250 nan 0.000 0.439 67 V N 1.771 121.520 119.914 -0.274 0.000 2.515 67 V HA -0.223 3.882 4.120 -0.024 0.000 0.250 67 V C 1.720 177.583 176.094 -0.386 0.000 1.058 67 V CA 1.727 63.826 62.300 -0.334 0.000 1.064 67 V CB -0.174 31.428 31.823 -0.368 0.000 0.675 67 V HN 0.253 nan 8.190 nan 0.000 0.461 68 K N -0.142 120.023 120.400 -0.390 0.000 2.155 68 K HA 0.010 4.315 4.320 -0.024 0.000 0.203 68 K C 2.214 178.661 176.600 -0.256 0.000 1.052 68 K CA 1.193 57.268 56.287 -0.354 0.000 0.948 68 K CB -0.305 32.063 32.500 -0.220 0.000 0.728 68 K HN 0.536 nan 8.250 nan 0.000 0.448 69 A N 0.988 123.713 122.820 -0.158 0.000 1.898 69 A HA -0.179 4.127 4.320 -0.024 0.000 0.216 69 A C 1.644 179.130 177.584 -0.163 0.000 1.181 69 A CA 1.449 53.415 52.037 -0.118 0.000 0.620 69 A CB -0.646 18.320 19.000 -0.057 0.000 0.819 69 A HN 0.240 nan 8.150 nan 0.000 0.442 70 H N -0.598 118.264 119.070 -0.347 0.000 2.353 70 H HA -0.086 4.456 4.556 -0.024 0.000 0.300 70 H C 2.634 177.522 175.328 -0.734 0.000 1.090 70 H CA 1.600 57.370 56.048 -0.463 0.000 1.327 70 H CB -0.337 29.143 29.762 -0.470 0.000 1.383 70 H HN 0.500 nan 8.280 nan 0.000 0.508 71 S N -0.156 114.984 115.700 -0.932 0.000 2.359 71 S HA -0.269 4.187 4.470 -0.024 0.000 0.224 71 S C 2.221 176.499 174.600 -0.537 0.000 1.035 71 S CA 1.771 59.156 58.200 -1.358 0.000 1.018 71 S CB -0.133 62.388 63.200 -1.131 0.000 0.876 71 S HN 0.442 nan 8.310 nan 0.000 0.448 72 Q N 0.601 120.205 119.800 -0.327 0.000 2.124 72 Q HA -0.060 4.265 4.340 -0.024 0.000 0.202 72 Q C 2.010 177.957 176.000 -0.088 0.000 0.977 72 Q CA 2.453 58.160 55.803 -0.160 0.000 0.850 72 Q CB -1.063 27.601 28.738 -0.124 0.000 0.901 72 Q HN 0.574 nan 8.270 nan 0.000 0.429 73 T N -0.117 114.389 114.554 -0.080 0.000 2.746 73 T HA -0.136 4.200 4.350 -0.024 0.000 0.267 73 T C 1.188 175.981 174.700 0.154 0.000 1.039 73 T CA 1.594 63.711 62.100 0.028 0.000 1.142 73 T CB -0.401 68.482 68.868 0.024 0.000 0.866 73 T HN 0.441 nan 8.240 nan 0.000 0.444 74 H N 0.593 119.628 119.070 -0.058 0.000 2.423 74 H HA 0.152 4.693 4.556 -0.024 0.000 0.297 74 H C 2.354 177.696 175.328 0.025 0.000 1.075 74 H CA 0.918 56.990 56.048 0.039 0.000 1.342 74 H CB -0.191 29.629 29.762 0.096 0.000 1.395 74 H HN 0.217 nan 8.280 nan 0.000 0.530 75 R N 0.408 120.964 120.500 0.094 0.000 2.073 75 R HA -0.100 4.225 4.340 -0.024 0.000 0.234 75 R C 1.883 178.198 176.300 0.025 0.000 1.134 75 R CA 1.312 57.443 56.100 0.053 0.000 0.952 75 R CB -0.246 30.059 30.300 0.008 0.000 0.850 75 R HN 0.139 nan 8.270 nan 0.000 0.433 76 V N 1.661 121.577 119.914 0.003 0.000 2.295 76 V HA -0.248 3.857 4.120 -0.024 0.000 0.246 76 V C 1.727 177.785 176.094 -0.060 0.000 1.049 76 V CA 2.095 64.378 62.300 -0.028 0.000 1.024 76 V CB -0.537 31.268 31.823 -0.030 0.000 0.648 76 V HN 0.380 nan 8.190 nan 0.000 0.447 77 D N 0.245 120.621 120.400 -0.040 0.000 2.116 77 D HA -0.187 4.439 4.640 -0.024 0.000 0.193 77 D C 2.138 178.344 176.300 -0.156 0.000 0.998 77 D CA 1.370 55.306 54.000 -0.107 0.000 0.836 77 D CB -0.416 40.359 40.800 -0.042 0.000 0.951 77 D HN 0.339 nan 8.370 nan 0.000 0.449 78 L N 0.484 121.679 121.223 -0.048 0.000 2.043 78 L HA -0.160 4.166 4.340 -0.024 0.000 0.212 78 L C 2.571 179.397 176.870 -0.074 0.000 1.075 78 L CA 1.604 56.437 54.840 -0.013 0.000 0.752 78 L CB -0.709 41.408 42.059 0.097 0.000 0.891 78 L HN 0.115 nan 8.230 nan 0.000 0.432 79 G N -1.150 107.602 108.800 -0.081 0.000 2.404 79 G HA2 -0.218 3.728 3.960 -0.024 0.000 0.215 79 G HA3 -0.218 3.728 3.960 -0.024 0.000 0.215 79 G C 1.552 176.328 174.900 -0.205 0.000 1.174 79 G CA 1.141 46.181 45.100 -0.100 0.000 0.780 79 G HN 0.295 nan 8.290 nan 0.000 0.537 80 T N 1.459 115.836 114.554 -0.294 0.000 2.720 80 T HA -0.080 4.255 4.350 -0.024 0.000 0.268 80 T C 2.409 176.626 174.700 -0.805 0.000 1.037 80 T CA 1.050 62.829 62.100 -0.535 0.000 1.144 80 T CB -0.201 68.343 68.868 -0.539 0.000 0.864 80 T HN 0.132 nan 8.240 nan 0.000 0.444 81 L N 0.219 121.074 121.223 -0.614 0.000 2.109 81 L HA 0.028 4.353 4.340 -0.024 0.000 0.207 81 L C 2.855 179.586 176.870 -0.233 0.000 1.086 81 L CA 1.060 55.552 54.840 -0.580 0.000 0.760 81 L CB -0.415 41.090 42.059 -0.923 0.000 0.910 81 L HN 0.125 nan 8.230 nan 0.000 0.437 82 R N 0.209 120.605 120.500 -0.174 0.000 2.105 82 R HA -0.158 4.167 4.340 -0.024 0.000 0.239 82 R C 2.183 178.463 176.300 -0.033 0.000 1.135 82 R CA 1.513 57.578 56.100 -0.058 0.000 0.967 82 R CB -0.428 29.846 30.300 -0.043 0.000 0.861 82 R HN 0.404 nan 8.270 nan 0.000 0.442 83 G N -0.343 108.378 108.800 -0.131 0.000 2.404 83 G HA2 -0.254 3.691 3.960 -0.024 0.000 0.215 83 G HA3 -0.254 3.691 3.960 -0.024 0.000 0.215 83 G C 0.930 175.823 174.900 -0.013 0.000 1.174 83 G CA 0.494 45.536 45.100 -0.097 0.000 0.780 83 G HN 0.277 nan 8.290 nan 0.000 0.537 84 Y N -0.001 120.194 120.300 -0.175 0.000 2.165 84 Y HA -0.068 4.467 4.550 -0.024 0.000 0.286 84 Y C 2.100 177.794 175.900 -0.344 0.000 1.155 84 Y CA 0.269 58.175 58.100 -0.323 0.000 1.164 84 Y CB -0.772 37.369 38.460 -0.532 0.000 0.978 84 Y HN 0.319 nan 8.280 nan 0.000 0.513 85 Y N -0.497 119.881 120.300 0.131 0.000 2.468 85 Y HA 0.156 4.692 4.550 -0.024 0.000 0.268 85 Y C 0.863 176.799 175.900 0.061 0.000 1.177 85 Y CA -0.489 57.670 58.100 0.099 0.000 1.265 85 Y CB -0.473 38.063 38.460 0.126 0.000 1.103 85 Y HN 0.026 nan 8.280 nan 0.000 0.522 86 N N 1.896 120.680 118.700 0.140 0.000 2.705 86 N HA -0.242 4.484 4.740 -0.024 0.000 0.255 86 N C -0.765 174.807 175.510 0.104 0.000 1.008 86 N CA 0.632 53.738 53.050 0.094 0.000 0.742 86 N CB -0.811 37.722 38.487 0.076 0.000 0.906 86 N HN 0.517 nan 8.380 nan 0.000 0.541 87 Q N -0.449 119.414 119.800 0.105 0.000 2.205 87 Q HA 0.463 4.789 4.340 -0.024 0.000 0.249 87 Q C 0.521 176.580 176.000 0.097 0.000 0.948 87 Q CA -0.589 55.278 55.803 0.106 0.000 0.895 87 Q CB 1.036 29.820 28.738 0.076 0.000 1.249 87 Q HN 0.502 nan 8.270 nan 0.000 0.458 88 S N 0.091 115.861 115.700 0.117 0.000 2.593 88 S HA 0.039 4.495 4.470 -0.024 0.000 0.269 88 S C 0.422 175.088 174.600 0.110 0.000 1.334 88 S CA -0.381 57.876 58.200 0.095 0.000 1.015 88 S CB 0.727 63.976 63.200 0.081 0.000 0.912 88 S HN 0.663 nan 8.310 nan 0.000 0.541 89 E N 1.016 121.263 120.200 0.078 0.000 2.427 89 E HA 0.043 4.379 4.350 -0.024 0.000 0.196 89 E C 1.872 178.518 176.600 0.077 0.000 1.028 89 E CA 0.695 57.141 56.400 0.076 0.000 0.864 89 E CB -0.236 29.493 29.700 0.049 0.000 0.813 89 E HN 0.799 nan 8.360 nan 0.000 0.514 90 A N 1.458 124.320 122.820 0.068 0.000 2.072 90 A HA 0.141 4.446 4.320 -0.024 0.000 0.216 90 A C 1.423 179.028 177.584 0.035 0.000 1.156 90 A CA 0.589 52.653 52.037 0.046 0.000 0.701 90 A CB -0.073 18.946 19.000 0.032 0.000 0.816 90 A HN 0.205 nan 8.150 nan 0.000 0.458 91 G N -0.307 108.527 108.800 0.056 0.000 2.395 91 G HA2 0.414 4.360 3.960 -0.024 0.000 0.283 91 G HA3 0.414 4.360 3.960 -0.024 0.000 0.283 91 G C -0.083 174.755 174.900 -0.104 0.000 1.178 91 G CA 0.224 45.296 45.100 -0.045 0.000 0.837 91 G HN 0.207 nan 8.290 nan 0.000 0.518 92 S N 0.983 116.555 115.700 -0.213 0.000 2.523 92 S HA 0.418 4.874 4.470 -0.024 0.000 0.275 92 S C -0.210 174.142 174.600 -0.413 0.000 1.281 92 S CA -0.645 57.451 58.200 -0.172 0.000 1.050 92 S CB 0.057 63.197 63.200 -0.100 0.000 0.937 92 S HN 0.595 nan 8.310 nan 0.000 0.492 93 H N 1.936 121.019 119.070 0.021 0.000 2.907 93 H HA 0.492 5.034 4.556 -0.024 0.000 0.361 93 H C -0.721 174.627 175.328 0.032 0.000 1.194 93 H CA -0.683 55.353 56.048 -0.020 0.000 1.152 93 H CB 1.930 31.712 29.762 0.033 0.000 1.867 93 H HN 0.511 nan 8.280 nan 0.000 0.561 94 T N 1.663 116.285 114.554 0.113 0.000 2.879 94 T HA 0.321 4.657 4.350 -0.024 0.000 0.290 94 T C -0.336 174.489 174.700 0.209 0.000 0.993 94 T CA -0.597 61.579 62.100 0.126 0.000 0.975 94 T CB 1.660 70.555 68.868 0.045 0.000 0.981 94 T HN 0.165 nan 8.240 nan 0.000 0.439 95 V N 3.851 123.906 119.914 0.235 0.000 2.435 95 V HA 0.495 4.601 4.120 -0.024 0.000 0.290 95 V C -0.286 175.866 176.094 0.096 0.000 1.030 95 V CA -0.662 61.741 62.300 0.172 0.000 0.881 95 V CB 1.750 33.626 31.823 0.089 0.000 0.983 95 V HN 0.821 nan 8.190 nan 0.000 0.445 96 Q N 3.497 123.289 119.800 -0.014 0.000 2.394 96 Q HA 0.718 5.044 4.340 -0.024 0.000 0.273 96 Q C -0.781 175.154 176.000 -0.108 0.000 1.089 96 Q CA -0.763 55.065 55.803 0.042 0.000 0.812 96 Q CB 3.177 31.974 28.738 0.097 0.000 1.353 96 Q HN 0.648 nan 8.270 nan 0.000 0.438 97 R N 2.169 122.741 120.500 0.121 0.000 2.604 97 R HA 0.590 4.916 4.340 -0.024 0.000 0.281 97 R C -1.814 174.667 176.300 0.301 0.000 1.020 97 R CA -0.539 55.651 56.100 0.150 0.000 0.899 97 R CB 1.699 32.164 30.300 0.275 0.000 1.205 97 R HN 0.600 nan 8.270 nan 0.000 0.450 98 M N 4.979 124.685 119.600 0.177 0.000 2.378 98 M HA 0.371 4.837 4.480 -0.024 0.000 0.289 98 M C -2.094 174.304 176.300 0.162 0.000 1.136 98 M CA -0.599 54.689 55.300 -0.021 0.000 0.917 98 M CB 1.962 34.449 32.600 -0.189 0.000 1.669 98 M HN 0.737 nan 8.290 nan 0.000 0.461 99 Y N 1.457 121.859 120.300 0.170 0.000 2.638 99 Y HA 0.928 5.463 4.550 -0.025 0.000 0.335 99 Y C -0.560 175.544 175.900 0.340 0.000 1.155 99 Y CA -0.352 57.954 58.100 0.342 0.000 1.046 99 Y CB 1.017 39.822 38.460 0.575 0.000 1.303 99 Y HN 0.976 nan 8.280 nan 0.000 0.460 100 G N -0.652 108.580 108.800 0.721 0.000 2.345 100 G HA2 0.476 4.421 3.960 -0.024 0.000 0.285 100 G HA3 0.476 4.421 3.960 -0.024 0.000 0.285 100 G C -1.613 173.618 174.900 0.551 0.000 1.297 100 G CA -0.404 45.044 45.100 0.579 0.000 0.875 100 G HN 1.754 nan 8.290 nan 0.000 0.506 101 c N -0.978 117.871 118.600 0.415 0.000 2.994 101 c HA 0.886 5.442 4.570 -0.024 0.000 0.305 101 c C -1.347 172.881 174.090 0.230 0.000 1.251 101 c CA -1.217 55.326 56.329 0.356 0.000 1.478 101 c CB 1.667 44.377 42.510 0.333 0.000 1.922 101 c HN 0.751 nan 8.230 nan 0.000 0.472 102 D N 1.116 121.582 120.400 0.111 0.000 2.248 102 D HA 0.674 5.300 4.640 -0.024 0.000 0.246 102 D C -0.057 176.185 176.300 -0.097 0.000 1.027 102 D CA -0.065 53.952 54.000 0.028 0.000 0.853 102 D CB 2.121 42.945 40.800 0.040 0.000 1.243 102 D HN 0.926 nan 8.370 nan 0.000 0.462 103 V N -1.488 118.413 119.914 -0.021 0.000 2.960 103 V HA 0.961 5.067 4.120 -0.024 0.000 0.315 103 V C 0.573 176.694 176.094 0.044 0.000 1.087 103 V CA -0.802 61.498 62.300 -0.000 0.000 0.982 103 V CB 1.529 33.383 31.823 0.051 0.000 1.039 103 V HN 0.499 nan 8.190 nan 0.000 0.437 104 G N 0.723 109.567 108.800 0.073 0.000 2.510 104 G HA2 0.397 4.343 3.960 -0.024 0.000 0.280 104 G HA3 0.397 4.343 3.960 -0.024 0.000 0.280 104 G C 0.769 175.790 174.900 0.201 0.000 1.386 104 G CA 0.125 45.278 45.100 0.088 0.000 1.047 104 G HN 0.944 nan 8.290 nan 0.000 0.527 105 S N 0.284 116.077 115.700 0.155 0.000 2.442 105 S HA -0.117 4.339 4.470 -0.024 0.000 0.236 105 S C 1.694 176.418 174.600 0.206 0.000 1.007 105 S CA 1.573 59.891 58.200 0.197 0.000 0.965 105 S CB -0.183 63.072 63.200 0.092 0.000 0.773 105 S HN 0.748 nan 8.310 nan 0.000 0.504 106 D N -1.278 119.221 120.400 0.166 0.000 2.328 106 D HA -0.060 4.566 4.640 -0.024 0.000 0.226 106 D C -0.161 176.285 176.300 0.244 0.000 1.066 106 D CA -0.180 53.882 54.000 0.103 0.000 0.861 106 D CB -0.513 40.325 40.800 0.064 0.000 0.912 106 D HN 0.338 nan 8.370 nan 0.000 0.521 107 W N 0.784 122.111 121.300 0.045 0.000 3.834 107 W HA -0.246 4.395 4.660 -0.031 0.000 0.320 107 W C -0.121 176.422 176.519 0.039 0.000 1.201 107 W CA -0.461 56.909 57.345 0.041 0.000 0.701 107 W CB -2.529 26.935 29.460 0.006 0.000 2.264 107 W HN 0.096 nan 8.180 nan 0.000 1.413 108 R N 0.041 120.682 120.500 0.236 0.000 2.536 108 R HA 0.454 4.779 4.340 -0.024 0.000 0.279 108 R C 0.369 176.768 176.300 0.165 0.000 1.001 108 R CA -1.204 55.003 56.100 0.178 0.000 1.027 108 R CB 0.614 30.997 30.300 0.138 0.000 1.096 108 R HN -0.134 nan 8.270 nan 0.000 0.502 109 F N 2.278 122.258 119.950 0.049 0.000 2.635 109 F HA -0.144 4.373 4.527 -0.017 0.000 0.379 109 F C 0.499 176.321 175.800 0.036 0.000 1.094 109 F CA 0.472 58.493 58.000 0.036 0.000 1.300 109 F CB 0.477 39.485 39.000 0.013 0.000 1.035 109 F HN 0.393 nan 8.300 nan 0.000 0.581 110 L N 4.919 125.589 121.223 -0.922 0.000 2.663 110 L HA 0.447 4.772 4.340 -0.024 0.000 0.218 110 L C -0.058 176.235 176.870 -0.963 0.000 1.043 110 L CA 0.575 55.030 54.840 -0.641 0.000 0.876 110 L CB -0.046 41.834 42.059 -0.298 0.000 1.263 110 L HN 0.725 nan 8.230 nan 0.000 0.486 111 R N -1.419 118.296 120.500 -1.307 0.000 2.634 111 R HA 0.547 4.873 4.340 -0.024 0.000 0.263 111 R C -1.345 174.714 176.300 -0.401 0.000 1.060 111 R CA -0.134 55.532 56.100 -0.723 0.000 0.898 111 R CB 1.405 31.459 30.300 -0.409 0.000 1.253 111 R HN 0.154 nan 8.270 nan 0.000 0.461 112 G N 1.715 110.473 108.800 -0.070 0.000 2.519 112 G HA2 0.683 4.629 3.960 -0.024 0.000 0.307 112 G HA3 0.683 4.629 3.960 -0.024 0.000 0.307 112 G C -1.913 172.918 174.900 -0.116 0.000 1.266 112 G CA -0.301 44.894 45.100 0.159 0.000 0.970 112 G HN 0.343 nan 8.290 nan 0.000 0.481 113 Y N -0.894 119.569 120.300 0.272 0.000 2.524 113 Y HA 0.630 5.163 4.550 -0.028 0.000 0.347 113 Y C -0.396 175.748 175.900 0.407 0.000 1.005 113 Y CA -0.967 57.294 58.100 0.268 0.000 1.025 113 Y CB 2.928 41.514 38.460 0.209 0.000 1.275 113 Y HN 0.783 nan 8.280 nan 0.000 0.460 114 H N 0.996 120.328 119.070 0.436 0.000 3.243 114 H HA 0.421 4.962 4.556 -0.024 0.000 0.330 114 H C -1.743 173.880 175.328 0.491 0.000 1.269 114 H CA -0.378 55.952 56.048 0.469 0.000 1.632 114 H CB 0.650 30.634 29.762 0.371 0.000 1.982 114 H HN 0.746 nan 8.280 nan 0.000 0.536 115 Q N 2.922 122.847 119.800 0.208 0.000 2.399 115 Q HA 0.413 4.739 4.340 -0.024 0.000 0.276 115 Q C -1.478 174.690 176.000 0.280 0.000 1.098 115 Q CA -1.167 54.809 55.803 0.289 0.000 0.827 115 Q CB 3.186 32.089 28.738 0.276 0.000 1.386 115 Q HN 0.550 nan 8.270 nan 0.000 0.443 116 Y N -0.153 120.299 120.300 0.253 0.000 2.421 116 Y HA 0.663 5.199 4.550 -0.024 0.000 0.339 116 Y C -1.411 174.668 175.900 0.298 0.000 0.996 116 Y CA -0.633 57.629 58.100 0.271 0.000 1.046 116 Y CB 1.864 40.539 38.460 0.358 0.000 1.226 116 Y HN 0.751 nan 8.280 nan 0.000 0.445 117 A N 4.099 127.094 122.820 0.291 0.000 2.401 117 A HA 0.685 4.990 4.320 -0.024 0.000 0.310 117 A C -2.524 175.263 177.584 0.338 0.000 1.075 117 A CA -0.575 51.659 52.037 0.328 0.000 0.746 117 A CB 1.180 20.304 19.000 0.206 0.000 1.277 117 A HN 0.637 nan 8.150 nan 0.000 0.425 118 Y N 1.133 121.541 120.300 0.180 0.000 2.361 118 Y HA 0.421 4.956 4.550 -0.024 0.000 0.337 118 Y C -0.261 175.674 175.900 0.059 0.000 0.965 118 Y CA -1.088 57.060 58.100 0.080 0.000 1.091 118 Y CB 1.181 39.646 38.460 0.009 0.000 1.182 118 Y HN 0.893 nan 8.280 nan 0.000 0.450 119 D N 4.475 124.672 120.400 -0.339 0.000 2.701 119 D HA -0.186 4.440 4.640 -0.024 0.000 0.235 119 D C 1.147 177.383 176.300 -0.108 0.000 1.155 119 D CA 1.983 55.802 54.000 -0.301 0.000 0.649 119 D CB -1.120 39.387 40.800 -0.487 0.000 1.050 119 D HN 1.260 nan 8.370 nan 0.000 0.425 120 G N -0.746 108.045 108.800 -0.016 0.000 2.148 120 G HA2 -0.359 3.586 3.960 -0.024 0.000 0.254 120 G HA3 -0.359 3.586 3.960 -0.024 0.000 0.254 120 G C 0.216 175.146 174.900 0.051 0.000 0.981 120 G CA 0.784 45.897 45.100 0.021 0.000 0.670 120 G HN 0.504 nan 8.290 nan 0.000 0.528 121 K N 0.396 120.846 120.400 0.084 0.000 2.371 121 K HA 0.450 4.755 4.320 -0.024 0.000 0.251 121 K C -0.803 175.919 176.600 0.203 0.000 0.934 121 K CA -1.153 55.205 56.287 0.119 0.000 0.798 121 K CB 1.365 33.922 32.500 0.095 0.000 1.204 121 K HN 0.022 nan 8.250 nan 0.000 0.427 122 D N 1.590 122.103 120.400 0.189 0.000 2.583 122 D HA -0.131 4.494 4.640 -0.024 0.000 0.232 122 D C -0.094 176.390 176.300 0.308 0.000 1.128 122 D CA 0.849 54.989 54.000 0.233 0.000 0.859 122 D CB 0.327 41.230 40.800 0.172 0.000 1.169 122 D HN 0.487 nan 8.370 nan 0.000 0.481 123 Y N 2.843 123.281 120.300 0.231 0.000 2.740 123 Y HA 0.391 4.926 4.550 -0.024 0.000 0.257 123 Y C 0.113 176.093 175.900 0.135 0.000 1.064 123 Y CA 0.017 58.245 58.100 0.213 0.000 1.351 123 Y CB 0.586 39.225 38.460 0.299 0.000 1.439 123 Y HN 0.423 nan 8.280 nan 0.000 0.488 124 I N 0.814 121.513 120.570 0.214 0.000 2.802 124 I HA 0.681 4.837 4.170 -0.024 0.000 0.298 124 I C -1.849 174.515 176.117 0.412 0.000 1.176 124 I CA -1.036 60.340 61.300 0.127 0.000 1.025 124 I CB 2.116 40.036 38.000 -0.133 0.000 1.243 124 I HN 0.192 nan 8.210 nan 0.000 0.424 125 A N 6.306 129.398 122.820 0.452 0.000 2.459 125 A HA 0.617 4.922 4.320 -0.024 0.000 0.296 125 A C -1.633 176.250 177.584 0.499 0.000 1.039 125 A CA -0.514 51.816 52.037 0.489 0.000 0.698 125 A CB 1.521 20.713 19.000 0.320 0.000 1.261 125 A HN 0.629 nan 8.150 nan 0.000 0.405 126 L N 2.307 123.774 121.223 0.408 0.000 2.455 126 L HA 0.231 4.557 4.340 -0.024 0.000 0.272 126 L C 0.551 177.404 176.870 -0.029 0.000 1.174 126 L CA 0.669 55.440 54.840 -0.116 0.000 0.869 126 L CB 0.130 42.050 42.059 -0.232 0.000 1.130 126 L HN 0.684 nan 8.230 nan 0.000 0.474 127 K N 3.991 124.321 120.400 -0.116 0.000 2.120 127 K HA 0.090 4.395 4.320 -0.024 0.000 0.245 127 K C 0.903 177.461 176.600 -0.070 0.000 1.024 127 K CA -0.600 55.658 56.287 -0.049 0.000 0.906 127 K CB 0.567 33.041 32.500 -0.043 0.000 1.051 127 K HN 0.612 nan 8.250 nan 0.000 0.491 128 E N 1.421 121.593 120.200 -0.047 0.000 2.147 128 E HA -0.243 4.092 4.350 -0.024 0.000 0.199 128 E C 1.152 177.726 176.600 -0.044 0.000 1.005 128 E CA 1.986 58.349 56.400 -0.061 0.000 0.810 128 E CB -0.009 29.663 29.700 -0.047 0.000 0.736 128 E HN 0.587 nan 8.360 nan 0.000 0.460 129 D N 0.114 120.485 120.400 -0.048 0.000 2.371 129 D HA -0.155 4.471 4.640 -0.024 0.000 0.221 129 D C 1.017 177.273 176.300 -0.073 0.000 0.986 129 D CA 0.277 54.251 54.000 -0.043 0.000 0.899 129 D CB -0.485 40.290 40.800 -0.041 0.000 0.902 129 D HN 0.255 nan 8.370 nan 0.000 0.530 130 L N -1.532 119.624 121.223 -0.112 0.000 3.843 130 L HA -0.293 4.033 4.340 -0.024 0.000 0.411 130 L C 1.016 177.758 176.870 -0.214 0.000 1.205 130 L CA 0.513 55.253 54.840 -0.166 0.000 0.945 130 L CB -1.761 40.244 42.059 -0.091 0.000 1.929 130 L HN 0.177 nan 8.230 nan 0.000 0.934 131 R N -1.202 119.166 120.500 -0.220 0.000 2.517 131 R HA 0.218 4.543 4.340 -0.024 0.000 0.265 131 R C 0.489 176.651 176.300 -0.231 0.000 0.921 131 R CA 0.741 56.733 56.100 -0.181 0.000 1.054 131 R CB 1.059 31.305 30.300 -0.090 0.000 1.340 131 R HN 0.464 nan 8.270 nan 0.000 0.551 132 S N -0.934 114.577 115.700 -0.316 0.000 2.627 132 S HA 0.580 5.036 4.470 -0.024 0.000 0.283 132 S C -1.283 173.091 174.600 -0.377 0.000 1.127 132 S CA -0.956 57.099 58.200 -0.240 0.000 0.863 132 S CB 1.415 64.576 63.200 -0.064 0.000 1.121 132 S HN 0.158 nan 8.310 nan 0.000 0.479 133 W N 0.233 121.567 121.300 0.056 0.000 2.689 133 W HA 0.594 5.241 4.660 -0.022 0.000 0.340 133 W C -0.458 176.075 176.519 0.023 0.000 1.060 133 W CA -0.610 56.775 57.345 0.067 0.000 1.218 133 W CB 1.945 31.444 29.460 0.066 0.000 1.410 133 W HN 0.531 nan 8.180 nan 0.000 0.528 134 T N 2.647 117.373 114.554 0.288 0.000 2.874 134 T HA 0.562 4.897 4.350 -0.024 0.000 0.321 134 T C -0.166 174.585 174.700 0.086 0.000 1.075 134 T CA -0.437 61.752 62.100 0.148 0.000 0.966 134 T CB 0.278 69.221 68.868 0.126 0.000 1.001 134 T HN 0.482 nan 8.240 nan 0.000 0.476 135 A N 2.256 125.064 122.820 -0.020 0.000 2.289 135 A HA 0.727 5.033 4.320 -0.024 0.000 0.298 135 A C 1.403 178.910 177.584 -0.127 0.000 1.208 135 A CA -0.528 51.406 52.037 -0.171 0.000 0.845 135 A CB 0.377 19.202 19.000 -0.292 0.000 1.125 135 A HN 0.909 nan 8.150 nan 0.000 0.517 136 A N 2.244 124.980 122.820 -0.140 0.000 2.016 136 A HA 0.293 4.599 4.320 -0.024 0.000 0.217 136 A C 0.746 178.308 177.584 -0.036 0.000 1.162 136 A CA 1.723 53.736 52.037 -0.040 0.000 0.662 136 A CB -0.309 18.709 19.000 0.029 0.000 0.812 136 A HN 0.943 nan 8.150 nan 0.000 0.450 137 D N -4.157 116.186 120.400 -0.095 0.000 2.921 137 D HA 0.265 4.890 4.640 -0.024 0.000 0.329 137 D C 0.611 176.823 176.300 -0.148 0.000 1.293 137 D CA -0.596 53.370 54.000 -0.056 0.000 0.964 137 D CB -0.294 40.541 40.800 0.058 0.000 1.435 137 D HN -0.086 nan 8.370 nan 0.000 0.548 138 M N -0.077 119.448 119.600 -0.124 0.000 2.200 138 M HA 0.042 4.508 4.480 -0.024 0.000 0.265 138 M C 2.071 178.174 176.300 -0.327 0.000 1.066 138 M CA 1.623 56.807 55.300 -0.192 0.000 1.127 138 M CB -0.543 31.976 32.600 -0.135 0.000 1.379 138 M HN 0.610 nan 8.290 nan 0.000 0.420 139 A N 1.037 123.644 122.820 -0.354 0.000 1.869 139 A HA -0.193 4.113 4.320 -0.024 0.000 0.218 139 A C 2.375 179.614 177.584 -0.575 0.000 1.203 139 A CA 2.482 54.183 52.037 -0.560 0.000 0.638 139 A CB -1.114 17.554 19.000 -0.553 0.000 0.831 139 A HN 0.514 nan 8.150 nan 0.000 0.450 140 A N -1.764 120.705 122.820 -0.585 0.000 2.019 140 A HA -0.156 4.149 4.320 -0.024 0.000 0.219 140 A C 2.079 179.238 177.584 -0.708 0.000 1.164 140 A CA 1.565 53.025 52.037 -0.963 0.000 0.644 140 A CB -0.438 17.861 19.000 -1.170 0.000 0.805 140 A HN 0.556 nan 8.150 nan 0.000 0.449 141 Q N -0.456 119.012 119.800 -0.554 0.000 2.124 141 Q HA -0.132 4.194 4.340 -0.024 0.000 0.202 141 Q C 2.142 177.710 176.000 -0.719 0.000 0.977 141 Q CA 1.983 57.430 55.803 -0.595 0.000 0.850 141 Q CB -0.786 27.716 28.738 -0.393 0.000 0.901 141 Q HN 0.689 nan 8.270 nan 0.000 0.429 142 T N 0.621 114.832 114.554 -0.571 0.000 2.708 142 T HA -0.114 4.221 4.350 -0.024 0.000 0.266 142 T C 1.908 176.298 174.700 -0.517 0.000 1.037 142 T CA 1.825 63.630 62.100 -0.492 0.000 1.146 142 T CB -0.329 68.138 68.868 -0.667 0.000 0.865 142 T HN 0.325 nan 8.240 nan 0.000 0.435 143 T N 1.625 115.794 114.554 -0.641 0.000 2.746 143 T HA -0.092 4.244 4.350 -0.024 0.000 0.267 143 T C 1.960 176.052 174.700 -1.013 0.000 1.039 143 T CA 1.311 62.908 62.100 -0.838 0.000 1.142 143 T CB -0.194 68.109 68.868 -0.941 0.000 0.866 143 T HN 0.416 nan 8.240 nan 0.000 0.444 144 K N 0.127 120.009 120.400 -0.863 0.000 2.032 144 K HA -0.211 4.095 4.320 -0.024 0.000 0.209 144 K C 2.204 178.535 176.600 -0.450 0.000 1.048 144 K CA 1.525 57.380 56.287 -0.721 0.000 0.927 144 K CB -0.134 32.014 32.500 -0.587 0.000 0.712 144 K HN 0.414 nan 8.250 nan 0.000 0.441 145 H N 0.385 119.288 119.070 -0.279 0.000 2.423 145 H HA -0.054 4.488 4.556 -0.024 0.000 0.297 145 H C 1.991 177.233 175.328 -0.144 0.000 1.075 145 H CA 1.079 57.026 56.048 -0.169 0.000 1.342 145 H CB -0.029 29.642 29.762 -0.152 0.000 1.395 145 H HN 0.254 nan 8.280 nan 0.000 0.530 146 K N 0.165 120.503 120.400 -0.103 0.000 2.026 146 K HA -0.150 4.155 4.320 -0.024 0.000 0.208 146 K C 1.792 178.441 176.600 0.082 0.000 1.048 146 K CA 1.167 57.423 56.287 -0.051 0.000 0.929 146 K CB -0.014 32.401 32.500 -0.141 0.000 0.713 146 K HN 0.207 nan 8.250 nan 0.000 0.439 147 W N 1.606 122.767 121.300 -0.232 0.000 2.467 147 W HA -0.002 4.643 4.660 -0.025 0.000 0.275 147 W C 1.724 178.181 176.519 -0.103 0.000 1.239 147 W CA 0.373 57.573 57.345 -0.242 0.000 1.266 147 W CB -0.538 28.579 29.460 -0.572 0.000 1.112 147 W HN 0.264 nan 8.180 nan 0.000 0.576 148 E N 0.019 120.284 120.200 0.109 0.000 2.106 148 E HA -0.112 4.223 4.350 -0.024 0.000 0.192 148 E C 2.319 178.863 176.600 -0.093 0.000 0.984 148 E CA 1.366 57.806 56.400 0.066 0.000 0.806 148 E CB -0.246 29.506 29.700 0.088 0.000 0.750 148 E HN 0.103 nan 8.360 nan 0.000 0.458 149 A N 1.066 123.885 122.820 -0.001 0.000 1.968 149 A HA 0.056 4.361 4.320 -0.024 0.000 0.217 149 A C 2.200 179.861 177.584 0.129 0.000 1.169 149 A CA 1.286 53.337 52.037 0.023 0.000 0.638 149 A CB -0.165 18.864 19.000 0.048 0.000 0.812 149 A HN 0.246 nan 8.150 nan 0.000 0.446 150 A N -1.892 121.011 122.820 0.140 0.000 2.251 150 A HA 0.220 4.525 4.320 -0.024 0.000 0.209 150 A C 0.582 178.316 177.584 0.251 0.000 1.187 150 A CA 0.299 52.444 52.037 0.180 0.000 0.823 150 A CB -0.674 18.399 19.000 0.121 0.000 0.846 150 A HN 0.609 nan 8.150 nan 0.000 0.486 151 H N -1.459 117.669 119.070 0.097 0.000 2.692 151 H HA -0.140 4.401 4.556 -0.024 0.000 0.316 151 H C 1.075 176.452 175.328 0.083 0.000 1.176 151 H CA 0.439 56.546 56.048 0.098 0.000 1.142 151 H CB -1.812 27.982 29.762 0.054 0.000 1.475 151 H HN 0.314 nan 8.280 nan 0.000 0.423 152 V N -0.104 119.914 119.914 0.174 0.000 2.427 152 V HA -0.262 3.843 4.120 -0.024 0.000 0.248 152 V C 2.643 178.824 176.094 0.145 0.000 1.051 152 V CA 1.994 64.337 62.300 0.072 0.000 1.048 152 V CB -0.574 31.173 31.823 -0.127 0.000 0.666 152 V HN 0.711 nan 8.190 nan 0.000 0.456 153 A N 1.005 124.003 122.820 0.296 0.000 1.908 153 A HA -0.303 4.003 4.320 -0.024 0.000 0.218 153 A C 2.259 179.838 177.584 -0.007 0.000 1.181 153 A CA 2.185 54.268 52.037 0.077 0.000 0.627 153 A CB -0.543 18.431 19.000 -0.044 0.000 0.818 153 A HN 0.796 nan 8.150 nan 0.000 0.445 154 E N -0.236 119.992 120.200 0.046 0.000 2.106 154 E HA -0.255 4.081 4.350 -0.024 0.000 0.192 154 E C 1.911 178.511 176.600 0.001 0.000 0.984 154 E CA 1.370 57.782 56.400 0.021 0.000 0.806 154 E CB -0.398 29.340 29.700 0.062 0.000 0.750 154 E HN 0.758 nan 8.360 nan 0.000 0.458 155 Q N 0.490 120.293 119.800 0.005 0.000 2.123 155 Q HA -0.010 4.316 4.340 -0.024 0.000 0.199 155 Q C 2.403 178.384 176.000 -0.031 0.000 0.966 155 Q CA 1.079 56.871 55.803 -0.018 0.000 0.845 155 Q CB -0.017 28.699 28.738 -0.036 0.000 0.907 155 Q HN 0.345 nan 8.270 nan 0.000 0.439 156 L N 0.381 121.564 121.223 -0.067 0.000 2.056 156 L HA -0.181 4.144 4.340 -0.024 0.000 0.207 156 L C 2.695 179.564 176.870 -0.002 0.000 1.078 156 L CA 1.150 55.939 54.840 -0.086 0.000 0.749 156 L CB -0.326 41.621 42.059 -0.187 0.000 0.901 156 L HN 0.192 nan 8.230 nan 0.000 0.433 157 R N 0.179 120.653 120.500 -0.044 0.000 2.091 157 R HA -0.207 4.118 4.340 -0.024 0.000 0.238 157 R C 2.241 178.500 176.300 -0.069 0.000 1.136 157 R CA 1.543 57.604 56.100 -0.066 0.000 0.959 157 R CB -0.226 30.017 30.300 -0.094 0.000 0.856 157 R HN 0.361 nan 8.270 nan 0.000 0.437 158 A N -0.115 122.685 122.820 -0.033 0.000 1.930 158 A HA -0.207 4.099 4.320 -0.024 0.000 0.217 158 A C 1.973 179.562 177.584 0.009 0.000 1.175 158 A CA 1.265 53.283 52.037 -0.033 0.000 0.627 158 A CB -0.742 18.252 19.000 -0.010 0.000 0.815 158 A HN 0.649 nan 8.150 nan 0.000 0.443 159 Y N 0.382 120.658 120.300 -0.039 0.000 2.220 159 Y HA -0.060 4.476 4.550 -0.023 0.000 0.291 159 Y C 1.873 177.812 175.900 0.065 0.000 1.129 159 Y CA 1.672 59.782 58.100 0.017 0.000 1.161 159 Y CB -0.222 38.240 38.460 0.004 0.000 0.997 159 Y HN 0.184 nan 8.280 nan 0.000 0.522 160 L N 0.034 121.288 121.223 0.052 0.000 2.093 160 L HA -0.159 4.166 4.340 -0.024 0.000 0.208 160 L C 2.111 178.968 176.870 -0.021 0.000 1.085 160 L CA 1.723 56.605 54.840 0.069 0.000 0.755 160 L CB -0.433 41.755 42.059 0.215 0.000 0.904 160 L HN 0.294 nan 8.230 nan 0.000 0.435 161 E N -0.699 119.356 120.200 -0.242 0.000 2.318 161 E HA -0.008 4.328 4.350 -0.024 0.000 0.193 161 E C 1.796 178.247 176.600 -0.249 0.000 0.998 161 E CA 0.579 56.658 56.400 -0.535 0.000 0.859 161 E CB 0.235 29.487 29.700 -0.748 0.000 0.812 161 E HN 0.513 nan 8.360 nan 0.000 0.492 162 G N 0.501 109.191 108.800 -0.182 0.000 2.534 162 G HA2 -0.089 3.857 3.960 -0.024 0.000 0.220 162 G HA3 -0.089 3.857 3.960 -0.024 0.000 0.220 162 G C 1.467 176.272 174.900 -0.158 0.000 1.699 162 G CA 0.440 45.456 45.100 -0.139 0.000 0.769 162 G HN 0.052 nan 8.290 nan 0.000 0.632 163 T N 0.725 115.168 114.554 -0.184 0.000 2.665 163 T HA -0.269 4.066 4.350 -0.024 0.000 0.268 163 T C 2.320 176.899 174.700 -0.202 0.000 1.035 163 T CA 1.607 63.589 62.100 -0.196 0.000 1.151 163 T CB -0.811 68.050 68.868 -0.012 0.000 0.862 163 T HN 0.372 nan 8.240 nan 0.000 0.438 164 c N 1.299 119.654 118.600 -0.408 0.000 2.413 164 c HA -0.068 4.488 4.570 -0.024 0.000 0.276 164 c C 2.786 176.903 174.090 0.045 0.000 1.248 164 c CA 0.678 56.918 56.329 -0.148 0.000 1.742 164 c CB -1.324 41.053 42.510 -0.222 0.000 2.017 164 c HN 0.408 nan 8.230 nan 0.000 0.481 165 V N 0.842 120.757 119.914 0.001 0.000 2.358 165 V HA -0.186 3.919 4.120 -0.024 0.000 0.246 165 V C 2.426 178.486 176.094 -0.057 0.000 1.047 165 V CA 2.377 64.694 62.300 0.027 0.000 1.035 165 V CB -0.800 31.076 31.823 0.087 0.000 0.658 165 V HN 0.610 nan 8.190 nan 0.000 0.452 166 E N -0.935 119.183 120.200 -0.136 0.000 2.058 166 E HA -0.278 4.057 4.350 -0.024 0.000 0.194 166 E C 2.066 178.485 176.600 -0.303 0.000 0.997 166 E CA 1.984 58.237 56.400 -0.246 0.000 0.801 166 E CB -0.272 29.198 29.700 -0.382 0.000 0.746 166 E HN 0.718 nan 8.360 nan 0.000 0.450 167 W N 0.740 121.899 121.300 -0.235 0.000 2.335 167 W HA -0.192 4.453 4.660 -0.026 0.000 0.311 167 W C 2.304 178.395 176.519 -0.714 0.000 1.213 167 W CA -0.017 57.028 57.345 -0.500 0.000 1.274 167 W CB -0.408 28.886 29.460 -0.278 0.000 1.148 167 W HN 0.139 nan 8.180 nan 0.000 0.498 168 L N 1.165 122.311 121.223 -0.129 0.000 2.012 168 L HA -0.176 4.149 4.340 -0.024 0.000 0.210 168 L C 2.344 178.991 176.870 -0.370 0.000 1.073 168 L CA 1.866 56.599 54.840 -0.179 0.000 0.748 168 L CB -1.003 41.003 42.059 -0.089 0.000 0.891 168 L HN -0.051 nan 8.230 nan 0.000 0.431 169 R N -0.801 119.503 120.500 -0.326 0.000 2.083 169 R HA -0.208 4.118 4.340 -0.024 0.000 0.237 169 R C 2.439 178.586 176.300 -0.255 0.000 1.137 169 R CA 1.793 57.694 56.100 -0.332 0.000 0.951 169 R CB -0.521 29.756 30.300 -0.039 0.000 0.851 169 R HN 0.420 nan 8.270 nan 0.000 0.434 170 R N 0.152 120.514 120.500 -0.230 0.000 2.073 170 R HA -0.174 4.151 4.340 -0.024 0.000 0.234 170 R C 1.872 178.119 176.300 -0.087 0.000 1.134 170 R CA 1.583 57.596 56.100 -0.145 0.000 0.952 170 R CB -0.219 29.980 30.300 -0.168 0.000 0.850 170 R HN 0.193 nan 8.270 nan 0.000 0.433 171 Y N 0.953 121.148 120.300 -0.175 0.000 2.200 171 Y HA -0.114 4.421 4.550 -0.025 0.000 0.290 171 Y C 2.204 177.682 175.900 -0.705 0.000 1.137 171 Y CA 0.669 58.523 58.100 -0.410 0.000 1.163 171 Y CB -0.707 37.492 38.460 -0.436 0.000 0.988 171 Y HN 0.044 nan 8.280 nan 0.000 0.518 172 L N -0.516 120.404 121.223 -0.505 0.000 2.046 172 L HA -0.196 4.130 4.340 -0.024 0.000 0.208 172 L C 2.572 179.247 176.870 -0.324 0.000 1.077 172 L CA 1.319 55.776 54.840 -0.637 0.000 0.747 172 L CB -0.398 40.948 42.059 -1.188 0.000 0.896 172 L HN 0.130 nan 8.230 nan 0.000 0.432 173 E N 0.585 120.707 120.200 -0.130 0.000 2.007 173 E HA -0.206 4.130 4.350 -0.024 0.000 0.194 173 E C 1.890 178.466 176.600 -0.040 0.000 0.999 173 E CA 1.574 58.009 56.400 0.058 0.000 0.811 173 E CB -0.444 29.326 29.700 0.118 0.000 0.762 173 E HN 0.580 nan 8.360 nan 0.000 0.450 174 N N -0.441 118.226 118.700 -0.056 0.000 2.272 174 N HA -0.119 4.607 4.740 -0.024 0.000 0.185 174 N C 1.477 176.931 175.510 -0.093 0.000 1.014 174 N CA 0.818 53.869 53.050 0.002 0.000 0.870 174 N CB -0.070 38.497 38.487 0.133 0.000 0.975 174 N HN 0.077 nan 8.380 nan 0.000 0.433 175 G N 0.544 109.051 108.800 -0.488 0.000 3.371 175 G HA2 0.011 3.957 3.960 -0.024 0.000 0.248 175 G HA3 0.011 3.957 3.960 -0.024 0.000 0.248 175 G C 1.026 175.672 174.900 -0.424 0.000 1.161 175 G CA -0.356 44.228 45.100 -0.859 0.000 0.796 175 G HN 0.095 nan 8.290 nan 0.000 0.539 176 K N 0.806 121.082 120.400 -0.206 0.000 2.032 176 K HA -0.207 4.099 4.320 -0.024 0.000 0.218 176 K C 2.019 178.596 176.600 -0.038 0.000 1.054 176 K CA 1.716 57.959 56.287 -0.074 0.000 0.941 176 K CB -0.127 32.373 32.500 -0.000 0.000 0.720 176 K HN 0.371 nan 8.250 nan 0.000 0.449 177 E N -0.971 119.219 120.200 -0.016 0.000 2.219 177 E HA -0.189 4.146 4.350 -0.024 0.000 0.198 177 E C 1.696 178.305 176.600 0.016 0.000 0.998 177 E CA 1.846 58.256 56.400 0.017 0.000 0.818 177 E CB 0.103 29.825 29.700 0.037 0.000 0.741 177 E HN 0.619 nan 8.360 nan 0.000 0.477 178 T N -3.032 111.516 114.554 -0.010 0.000 3.125 178 T HA 0.117 4.453 4.350 -0.024 0.000 0.252 178 T C 1.965 176.635 174.700 -0.049 0.000 0.981 178 T CA -0.349 61.742 62.100 -0.016 0.000 1.069 178 T CB -0.458 68.436 68.868 0.044 0.000 1.091 178 T HN -0.016 nan 8.240 nan 0.000 0.460 179 L N 1.040 122.210 121.223 -0.087 0.000 2.083 179 L HA 0.015 4.340 4.340 -0.024 0.000 0.209 179 L C 2.400 179.342 176.870 0.119 0.000 1.083 179 L CA 1.415 56.240 54.840 -0.024 0.000 0.752 179 L CB -0.591 41.319 42.059 -0.248 0.000 0.899 179 L HN 0.361 nan 8.230 nan 0.000 0.433 180 Q N 0.448 120.290 119.800 0.070 0.000 2.228 180 Q HA 0.068 4.393 4.340 -0.024 0.000 0.211 180 Q C 0.108 176.206 176.000 0.164 0.000 0.890 180 Q CA -0.192 55.705 55.803 0.156 0.000 0.953 180 Q CB 0.161 28.976 28.738 0.129 0.000 1.053 180 Q HN 0.450 nan 8.270 nan 0.000 0.471 181 R N 0.175 120.776 120.500 0.168 0.000 2.486 181 R HA 0.434 4.760 4.340 -0.024 0.000 0.286 181 R C -0.480 175.986 176.300 0.277 0.000 0.999 181 R CA -0.375 55.827 56.100 0.169 0.000 0.993 181 R CB 0.960 31.322 30.300 0.104 0.000 1.084 181 R HN -0.144 nan 8.270 nan 0.000 0.487 182 T N -0.525 114.178 114.554 0.247 0.000 2.797 182 T HA 0.307 4.643 4.350 -0.024 0.000 0.279 182 T C -0.814 174.063 174.700 0.296 0.000 0.991 182 T CA -1.006 61.285 62.100 0.319 0.000 0.979 182 T CB 1.515 70.534 68.868 0.251 0.000 0.943 182 T HN 0.532 nan 8.240 nan 0.000 0.444 183 D N 2.527 123.154 120.400 0.378 0.000 2.460 183 D HA 0.510 5.136 4.640 -0.024 0.000 0.232 183 D C 0.280 176.718 176.300 0.230 0.000 1.079 183 D CA -0.215 53.948 54.000 0.271 0.000 0.864 183 D CB 1.245 42.202 40.800 0.262 0.000 1.048 183 D HN 0.914 nan 8.370 nan 0.000 0.523 184 A N 3.668 126.587 122.820 0.166 0.000 2.483 184 A HA 0.396 4.701 4.320 -0.024 0.000 0.238 184 A C -2.150 175.450 177.584 0.027 0.000 1.070 184 A CA -0.842 51.240 52.037 0.075 0.000 0.770 184 A CB -0.134 18.927 19.000 0.102 0.000 1.008 184 A HN 0.257 nan 8.150 nan 0.000 0.497 185 P HA 0.154 nan 4.420 nan 0.000 0.267 185 P C -0.786 176.575 177.300 0.102 0.000 1.205 185 P CA 0.138 63.272 63.100 0.056 0.000 0.765 185 P CB 0.336 31.954 31.700 -0.136 0.000 0.828 186 K N 2.046 122.544 120.400 0.162 0.000 2.285 186 K HA 0.351 4.656 4.320 -0.024 0.000 0.286 186 K C 0.552 177.279 176.600 0.211 0.000 1.072 186 K CA -0.285 56.090 56.287 0.148 0.000 0.913 186 K CB 0.373 32.948 32.500 0.125 0.000 1.067 186 K HN 0.499 nan 8.250 nan 0.000 0.479 187 T N 0.143 114.810 114.554 0.189 0.000 2.932 187 T HA 0.525 4.860 4.350 -0.024 0.000 0.289 187 T C -0.439 174.449 174.700 0.313 0.000 1.039 187 T CA -0.851 61.389 62.100 0.233 0.000 1.024 187 T CB 1.589 70.525 68.868 0.115 0.000 1.090 187 T HN 0.819 nan 8.240 nan 0.000 0.496 188 H N 0.225 119.415 119.070 0.199 0.000 2.917 188 H HA 0.533 5.074 4.556 -0.024 0.000 0.299 188 H C -2.069 173.446 175.328 0.311 0.000 1.418 188 H CA -1.128 55.039 56.048 0.198 0.000 1.138 188 H CB 1.385 31.229 29.762 0.136 0.000 1.830 188 H HN 0.834 nan 8.280 nan 0.000 0.514 189 M N 1.681 121.444 119.600 0.272 0.000 2.572 189 M HA 0.475 4.941 4.480 -0.024 0.000 0.299 189 M C -1.182 175.369 176.300 0.418 0.000 1.205 189 M CA -0.440 55.045 55.300 0.309 0.000 0.876 189 M CB 2.457 35.307 32.600 0.417 0.000 1.728 189 M HN 0.955 nan 8.290 nan 0.000 0.458 190 T N -0.895 113.794 114.554 0.224 0.000 2.906 190 T HA 0.558 4.893 4.350 -0.024 0.000 0.295 190 T C -1.279 173.124 174.700 -0.495 0.000 1.075 190 T CA -0.690 61.422 62.100 0.019 0.000 1.005 190 T CB 1.717 70.624 68.868 0.065 0.000 1.136 190 T HN 0.831 nan 8.240 nan 0.000 0.498 191 H N 0.915 119.446 119.070 -0.899 0.000 2.966 191 H HA 0.412 4.953 4.556 -0.024 0.000 0.347 191 H C -1.666 173.202 175.328 -0.767 0.000 1.048 191 H CA -0.513 54.902 56.048 -1.054 0.000 1.295 191 H CB 1.573 30.329 29.762 -1.676 0.000 1.744 191 H HN 0.953 nan 8.280 nan 0.000 0.513 192 H N 2.102 120.701 119.070 -0.785 0.000 2.768 192 H HA 0.510 5.052 4.556 -0.024 0.000 0.371 192 H C -0.555 174.395 175.328 -0.631 0.000 1.151 192 H CA -0.687 54.993 56.048 -0.614 0.000 1.165 192 H CB 1.993 31.566 29.762 -0.315 0.000 1.722 192 H HN 0.719 nan 8.280 nan 0.000 0.543 193 A N 2.428 125.060 122.820 -0.313 0.000 2.396 193 A HA 0.274 4.580 4.320 -0.024 0.000 0.279 193 A C 0.823 178.320 177.584 -0.146 0.000 1.165 193 A CA -0.361 51.552 52.037 -0.206 0.000 0.824 193 A CB -0.097 18.835 19.000 -0.113 0.000 1.100 193 A HN 0.607 nan 8.150 nan 0.000 0.516 194 V N 2.893 122.715 119.914 -0.154 0.000 2.249 194 V HA -0.061 4.045 4.120 -0.024 0.000 0.239 194 V C 1.816 177.820 176.094 -0.149 0.000 1.038 194 V CA 2.335 64.549 62.300 -0.144 0.000 1.005 194 V CB -0.543 31.187 31.823 -0.155 0.000 0.646 194 V HN 1.032 nan 8.190 nan 0.000 0.455 195 S N -0.092 115.480 115.700 -0.213 0.000 2.841 195 S HA 0.176 4.631 4.470 -0.024 0.000 0.274 195 S C 0.877 175.363 174.600 -0.189 0.000 1.044 195 S CA 0.063 58.119 58.200 -0.239 0.000 0.952 195 S CB 0.575 63.492 63.200 -0.472 0.000 1.331 195 S HN 0.489 nan 8.310 nan 0.000 0.610 196 D N 0.560 120.873 120.400 -0.146 0.000 2.234 196 D HA -0.100 4.526 4.640 -0.024 0.000 0.205 196 D C 1.413 177.734 176.300 0.035 0.000 0.962 196 D CA 1.223 55.224 54.000 0.001 0.000 0.855 196 D CB -0.517 40.350 40.800 0.111 0.000 0.951 196 D HN 0.841 nan 8.370 nan 0.000 0.500 197 H N -0.573 118.497 119.070 0.000 0.000 2.874 197 H HA 0.403 4.945 4.556 -0.024 0.000 0.264 197 H C 0.338 175.665 175.328 -0.003 0.000 1.007 197 H CA -0.239 55.811 56.048 0.003 0.000 1.207 197 H CB 0.771 30.534 29.762 0.002 0.000 1.487 197 H HN 0.058 nan 8.280 nan 0.000 0.505 198 E N 0.701 120.737 120.200 -0.274 0.000 2.281 198 E HA 0.769 5.105 4.350 -0.024 0.000 0.257 198 E C -0.954 175.566 176.600 -0.134 0.000 0.971 198 E CA -1.080 55.217 56.400 -0.172 0.000 0.839 198 E CB 2.498 32.067 29.700 -0.219 0.000 1.238 198 E HN 0.361 nan 8.360 nan 0.000 0.412 199 A N 0.313 123.054 122.820 -0.132 0.000 2.597 199 A HA 0.519 4.825 4.320 -0.024 0.000 0.292 199 A C -1.261 176.202 177.584 -0.202 0.000 1.057 199 A CA -0.698 51.264 52.037 -0.126 0.000 0.674 199 A CB 1.759 20.806 19.000 0.079 0.000 1.278 199 A HN 0.390 nan 8.150 nan 0.000 0.416 200 T N 1.760 116.171 114.554 -0.238 0.000 2.797 200 T HA 0.612 4.947 4.350 -0.024 0.000 0.279 200 T C -0.489 173.993 174.700 -0.364 0.000 0.991 200 T CA -0.218 61.703 62.100 -0.298 0.000 0.979 200 T CB 0.653 69.381 68.868 -0.233 0.000 0.943 200 T HN 0.457 nan 8.240 nan 0.000 0.444 201 L N 3.249 124.187 121.223 -0.476 0.000 2.296 201 L HA 0.601 4.926 4.340 -0.024 0.000 0.286 201 L C 0.341 177.086 176.870 -0.208 0.000 1.023 201 L CA -0.788 53.780 54.840 -0.454 0.000 0.812 201 L CB 1.512 43.196 42.059 -0.626 0.000 1.223 201 L HN 0.414 nan 8.230 nan 0.000 0.421 202 R N 2.781 123.225 120.500 -0.093 0.000 2.388 202 R HA 0.354 4.680 4.340 -0.024 0.000 0.314 202 R C -1.081 175.252 176.300 0.055 0.000 0.959 202 R CA -0.425 55.644 56.100 -0.051 0.000 0.851 202 R CB 1.365 31.449 30.300 -0.359 0.000 1.168 202 R HN 0.701 nan 8.270 nan 0.000 0.472 203 c N 6.143 124.846 118.600 0.171 0.000 2.415 203 c HA 0.453 5.009 4.570 -0.024 0.000 0.369 203 c C -0.724 173.290 174.090 -0.127 0.000 1.279 203 c CA -0.498 55.825 56.329 -0.010 0.000 1.886 203 c CB -0.528 41.813 42.510 -0.282 0.000 2.468 203 c HN 0.885 nan 8.230 nan 0.000 0.553 204 W N 4.158 125.392 121.300 -0.110 0.000 2.573 204 W HA 0.608 5.254 4.660 -0.024 0.000 0.326 204 W C -0.125 176.422 176.519 0.047 0.000 1.049 204 W CA -0.403 56.911 57.345 -0.052 0.000 1.220 204 W CB 1.521 30.732 29.460 -0.415 0.000 1.373 204 W HN 0.910 nan 8.180 nan 0.000 0.507 205 A N 4.776 127.854 122.820 0.429 0.000 2.335 205 A HA 0.865 5.171 4.320 -0.024 0.000 0.304 205 A C -1.414 176.552 177.584 0.637 0.000 1.118 205 A CA -0.553 51.718 52.037 0.390 0.000 0.757 205 A CB 0.640 19.719 19.000 0.131 0.000 1.188 205 A HN 0.678 nan 8.150 nan 0.000 0.460 206 L N 1.259 122.803 121.223 0.534 0.000 2.333 206 L HA 0.622 4.948 4.340 -0.024 0.000 0.263 206 L C 1.051 178.095 176.870 0.290 0.000 1.014 206 L CA -0.728 54.348 54.840 0.393 0.000 0.820 206 L CB 1.995 44.228 42.059 0.290 0.000 1.352 206 L HN 0.974 nan 8.230 nan 0.000 0.421 207 S N 1.187 116.938 115.700 0.085 0.000 3.587 207 S HA -0.217 4.238 4.470 -0.024 0.000 0.337 207 S C -0.244 174.417 174.600 0.102 0.000 1.119 207 S CA 0.869 59.092 58.200 0.038 0.000 0.976 207 S CB -1.295 61.945 63.200 0.067 0.000 0.922 207 S HN 0.498 nan 8.310 nan 0.000 0.503 208 F N -0.381 119.633 119.950 0.108 0.000 2.440 208 F HA 0.832 5.347 4.527 -0.020 0.000 0.328 208 F C -0.517 175.477 175.800 0.323 0.000 1.070 208 F CA -1.383 56.654 58.000 0.060 0.000 1.011 208 F CB 0.585 39.428 39.000 -0.263 0.000 1.226 208 F HN 0.163 nan 8.300 nan 0.000 0.491 209 Y N 2.389 122.965 120.300 0.461 0.000 2.480 209 Y HA 0.452 4.991 4.550 -0.019 0.000 0.329 209 Y C -2.915 173.325 175.900 0.566 0.000 1.127 209 Y CA -2.264 56.144 58.100 0.514 0.000 1.037 209 Y CB 2.271 40.927 38.460 0.326 0.000 1.320 209 Y HN 0.527 nan 8.280 nan 0.000 0.446 210 P HA 0.167 nan 4.420 nan 0.000 0.286 210 P C -0.108 177.182 177.300 -0.015 0.000 1.293 210 P CA 0.554 63.240 63.100 -0.689 0.000 0.770 210 P CB 0.868 32.240 31.700 -0.546 0.000 1.206 211 A N -0.848 121.755 122.820 -0.363 0.000 1.969 211 A HA -0.110 4.196 4.320 -0.024 0.000 0.218 211 A C 1.143 178.716 177.584 -0.019 0.000 1.169 211 A CA 1.050 52.810 52.037 -0.461 0.000 0.635 211 A CB -1.171 17.104 19.000 -1.209 0.000 0.810 211 A HN 0.606 nan 8.150 nan 0.000 0.445 212 E N 0.013 120.145 120.200 -0.114 0.000 2.480 212 E HA 0.334 4.669 4.350 -0.024 0.000 0.258 212 E C -0.497 176.078 176.600 -0.042 0.000 0.984 212 E CA 0.542 56.881 56.400 -0.102 0.000 0.930 212 E CB -0.098 29.504 29.700 -0.163 0.000 0.936 212 E HN 0.418 nan 8.360 nan 0.000 0.466 213 I N 2.985 123.521 120.570 -0.056 0.000 2.947 213 I HA 0.325 4.481 4.170 -0.024 0.000 0.301 213 I C -1.418 174.633 176.117 -0.110 0.000 1.453 213 I CA -0.422 60.818 61.300 -0.101 0.000 0.984 213 I CB 2.292 40.107 38.000 -0.309 0.000 1.333 213 I HN 0.488 nan 8.210 nan 0.000 0.475 214 T N 6.359 120.844 114.554 -0.116 0.000 2.881 214 T HA 0.547 4.883 4.350 -0.024 0.000 0.291 214 T C -0.900 173.737 174.700 -0.106 0.000 0.990 214 T CA -0.393 61.650 62.100 -0.095 0.000 0.976 214 T CB 1.084 69.908 68.868 -0.072 0.000 0.970 214 T HN 0.261 nan 8.240 nan 0.000 0.438 215 L N 4.074 125.232 121.223 -0.108 0.000 2.305 215 L HA 0.720 5.046 4.340 -0.024 0.000 0.284 215 L C 0.326 177.130 176.870 -0.110 0.000 1.013 215 L CA -0.856 53.903 54.840 -0.135 0.000 0.819 215 L CB 1.532 43.501 42.059 -0.151 0.000 1.227 215 L HN 0.715 nan 8.230 nan 0.000 0.417 216 T N -2.102 112.381 114.554 -0.120 0.000 2.886 216 T HA 0.499 4.834 4.350 -0.024 0.000 0.292 216 T C -1.080 173.601 174.700 -0.031 0.000 1.012 216 T CA -0.688 61.391 62.100 -0.036 0.000 0.982 216 T CB 1.233 70.095 68.868 -0.009 0.000 1.018 216 T HN 0.381 nan 8.240 nan 0.000 0.451 217 W N 1.328 122.701 121.300 0.121 0.000 2.449 217 W HA 0.584 5.232 4.660 -0.020 0.000 0.331 217 W C 0.399 177.031 176.519 0.190 0.000 1.119 217 W CA -0.508 56.943 57.345 0.176 0.000 1.240 217 W CB 1.452 30.996 29.460 0.140 0.000 1.251 217 W HN 0.598 nan 8.180 nan 0.000 0.576 218 Q N 2.397 122.561 119.800 0.606 0.000 2.359 218 Q HA 0.439 4.765 4.340 -0.024 0.000 0.274 218 Q C -0.998 175.162 176.000 0.266 0.000 1.074 218 Q CA -1.256 54.760 55.803 0.356 0.000 0.810 218 Q CB 3.137 32.052 28.738 0.294 0.000 1.342 218 Q HN 0.390 nan 8.270 nan 0.000 0.427 219 R N 1.883 122.394 120.500 0.018 0.000 2.393 219 R HA 0.161 4.487 4.340 -0.024 0.000 0.315 219 R C -1.040 175.179 176.300 -0.136 0.000 0.952 219 R CA -0.192 55.724 56.100 -0.306 0.000 0.842 219 R CB 0.680 30.666 30.300 -0.525 0.000 1.163 219 R HN 0.669 nan 8.270 nan 0.000 0.450 220 D N 3.421 123.752 120.400 -0.115 0.000 2.689 220 D HA -0.192 4.434 4.640 -0.024 0.000 0.237 220 D C 0.713 177.013 176.300 0.001 0.000 1.148 220 D CA 1.600 55.574 54.000 -0.044 0.000 0.656 220 D CB -1.279 39.488 40.800 -0.054 0.000 1.050 220 D HN 1.072 nan 8.370 nan 0.000 0.426 221 G N -0.445 108.381 108.800 0.043 0.000 2.168 221 G HA2 -0.337 3.609 3.960 -0.024 0.000 0.263 221 G HA3 -0.337 3.609 3.960 -0.024 0.000 0.263 221 G C 0.211 175.106 174.900 -0.008 0.000 0.977 221 G CA 1.072 46.197 45.100 0.041 0.000 0.659 221 G HN 0.770 nan 8.290 nan 0.000 0.533 222 E N 0.422 120.622 120.200 -0.001 0.000 2.334 222 E HA 0.587 4.923 4.350 -0.024 0.000 0.256 222 E C -0.291 176.315 176.600 0.011 0.000 0.958 222 E CA -0.733 55.661 56.400 -0.011 0.000 0.821 222 E CB 1.019 30.713 29.700 -0.009 0.000 1.269 222 E HN 0.228 nan 8.360 nan 0.000 0.413 223 D N -0.044 120.363 120.400 0.011 0.000 2.363 223 D HA 0.038 4.663 4.640 -0.024 0.000 0.240 223 D C -0.303 176.047 176.300 0.084 0.000 1.236 223 D CA -0.245 53.778 54.000 0.039 0.000 0.927 223 D CB 0.918 41.732 40.800 0.023 0.000 1.150 223 D HN 0.390 nan 8.370 nan 0.000 0.458 224 Q N -0.777 119.097 119.800 0.123 0.000 3.990 224 Q HA 0.160 4.486 4.340 -0.024 0.000 0.175 224 Q C -0.843 175.241 176.000 0.140 0.000 0.875 224 Q CA -0.248 55.646 55.803 0.152 0.000 0.761 224 Q CB 0.117 29.008 28.738 0.254 0.000 1.491 224 Q HN 0.524 nan 8.270 nan 0.000 0.457 225 T N -1.589 113.018 114.554 0.089 0.000 3.145 225 T HA 0.328 4.664 4.350 -0.024 0.000 0.255 225 T C 0.256 174.986 174.700 0.050 0.000 1.039 225 T CA -0.124 62.018 62.100 0.071 0.000 0.928 225 T CB 0.083 68.980 68.868 0.049 0.000 1.029 225 T HN 0.379 nan 8.240 nan 0.000 0.554 226 Q N 1.394 121.223 119.800 0.048 0.000 2.282 226 Q HA 0.478 4.803 4.340 -0.024 0.000 0.260 226 Q C -0.656 175.352 176.000 0.013 0.000 0.964 226 Q CA -0.792 55.028 55.803 0.028 0.000 0.880 226 Q CB 1.331 30.085 28.738 0.027 0.000 1.286 226 Q HN 0.128 nan 8.270 nan 0.000 0.445 227 D N -0.521 119.876 120.400 -0.006 0.000 2.981 227 D HA -0.150 4.475 4.640 -0.024 0.000 0.223 227 D C -0.578 175.694 176.300 -0.047 0.000 1.151 227 D CA 1.454 55.428 54.000 -0.042 0.000 0.827 227 D CB -1.640 39.111 40.800 -0.082 0.000 1.101 227 D HN 0.484 nan 8.370 nan 0.000 0.426 228 T N -0.049 114.512 114.554 0.011 0.000 2.733 228 T HA 0.350 4.685 4.350 -0.024 0.000 0.294 228 T C -0.504 174.234 174.700 0.063 0.000 0.956 228 T CA -0.428 61.710 62.100 0.062 0.000 0.987 228 T CB 1.014 69.944 68.868 0.103 0.000 0.920 228 T HN 0.105 nan 8.240 nan 0.000 0.470 229 E N 5.705 125.966 120.200 0.101 0.000 2.183 229 E HA 0.300 4.636 4.350 -0.024 0.000 0.250 229 E C -0.803 175.814 176.600 0.028 0.000 0.901 229 E CA -0.439 56.014 56.400 0.089 0.000 0.741 229 E CB 0.733 30.534 29.700 0.170 0.000 1.182 229 E HN 0.648 nan 8.360 nan 0.000 0.425 230 L N 4.802 125.974 121.223 -0.086 0.000 2.276 230 L HA 0.317 4.643 4.340 -0.024 0.000 0.286 230 L C 0.185 176.813 176.870 -0.404 0.000 1.061 230 L CA -0.790 53.912 54.840 -0.230 0.000 0.807 230 L CB 1.333 43.311 42.059 -0.134 0.000 1.177 230 L HN 0.329 nan 8.230 nan 0.000 0.429 231 V N 0.736 120.194 119.914 -0.759 0.000 2.644 231 V HA 0.362 4.468 4.120 -0.024 0.000 0.295 231 V C 0.221 176.072 176.094 -0.405 0.000 1.053 231 V CA -0.982 60.916 62.300 -0.670 0.000 0.987 231 V CB 1.475 32.666 31.823 -1.053 0.000 1.006 231 V HN 0.827 nan 8.190 nan 0.000 0.472 232 E N 1.984 122.035 120.200 -0.249 0.000 2.481 232 E HA 0.041 4.377 4.350 -0.024 0.000 0.263 232 E C -0.047 176.482 176.600 -0.119 0.000 0.992 232 E CA -0.142 56.169 56.400 -0.149 0.000 0.938 232 E CB 0.514 30.154 29.700 -0.098 0.000 0.933 232 E HN 0.893 nan 8.360 nan 0.000 0.453 233 T N 5.043 119.560 114.554 -0.063 0.000 2.946 233 T HA 0.072 4.408 4.350 -0.024 0.000 0.311 233 T C 0.153 174.891 174.700 0.063 0.000 1.063 233 T CA 0.233 62.347 62.100 0.024 0.000 1.139 233 T CB 0.180 69.063 68.868 0.025 0.000 0.994 233 T HN 0.482 nan 8.240 nan 0.000 0.547 234 R N 2.033 122.619 120.500 0.144 0.000 2.725 234 R HA 0.597 4.922 4.340 -0.024 0.000 0.277 234 R C -3.463 172.965 176.300 0.214 0.000 0.987 234 R CA -2.533 53.660 56.100 0.156 0.000 0.901 234 R CB 1.295 31.655 30.300 0.100 0.000 1.207 234 R HN 0.256 nan 8.270 nan 0.000 0.463 235 P HA 0.155 nan 4.420 nan 0.000 0.280 235 P C -0.058 177.177 177.300 -0.109 0.000 1.244 235 P CA -0.254 62.794 63.100 -0.086 0.000 0.784 235 P CB 1.575 33.236 31.700 -0.065 0.000 0.913 236 A N 3.168 125.864 122.820 -0.207 0.000 2.014 236 A HA 0.277 4.582 4.320 -0.024 0.000 0.218 236 A C 1.671 179.192 177.584 -0.105 0.000 1.163 236 A CA 1.560 53.525 52.037 -0.120 0.000 0.652 236 A CB -1.317 17.600 19.000 -0.138 0.000 0.808 236 A HN 0.688 nan 8.150 nan 0.000 0.449 237 G N -0.416 108.296 108.800 -0.147 0.000 2.201 237 G HA2 -0.223 3.723 3.960 -0.024 0.000 0.212 237 G HA3 -0.223 3.723 3.960 -0.024 0.000 0.212 237 G C 0.251 175.081 174.900 -0.117 0.000 0.994 237 G CA 0.815 45.849 45.100 -0.111 0.000 0.644 237 G HN 0.818 nan 8.290 nan 0.000 0.508 238 D N -0.625 119.691 120.400 -0.141 0.000 2.479 238 D HA 0.458 5.084 4.640 -0.024 0.000 0.218 238 D C 1.637 177.849 176.300 -0.147 0.000 1.177 238 D CA 0.622 54.549 54.000 -0.121 0.000 0.830 238 D CB -0.120 40.624 40.800 -0.093 0.000 1.014 238 D HN 1.535 nan 8.370 nan 0.000 0.503 239 G N -0.004 108.666 108.800 -0.215 0.000 2.195 239 G HA2 -0.224 3.722 3.960 -0.024 0.000 0.224 239 G HA3 -0.224 3.722 3.960 -0.024 0.000 0.224 239 G C 0.487 175.202 174.900 -0.308 0.000 0.990 239 G CA 0.263 45.226 45.100 -0.228 0.000 0.639 239 G HN 0.793 nan 8.290 nan 0.000 0.514 240 T N -1.346 112.998 114.554 -0.350 0.000 2.937 240 T HA 0.816 5.152 4.350 -0.024 0.000 0.283 240 T C -0.221 174.058 174.700 -0.701 0.000 1.012 240 T CA -0.799 61.109 62.100 -0.321 0.000 0.997 240 T CB 2.164 70.951 68.868 -0.135 0.000 1.136 240 T HN 0.391 nan 8.240 nan 0.000 0.551 241 F N -0.276 119.424 119.950 -0.417 0.000 2.579 241 F HA 0.618 5.133 4.527 -0.019 0.000 0.324 241 F C 0.451 175.733 175.800 -0.863 0.000 1.058 241 F CA -0.973 56.673 58.000 -0.590 0.000 0.944 241 F CB 2.377 41.036 39.000 -0.568 0.000 1.245 241 F HN 0.560 nan 8.300 nan 0.000 0.477 242 Q N 1.092 120.804 119.800 -0.147 0.000 2.451 242 Q HA 0.678 5.003 4.340 -0.024 0.000 0.281 242 Q C -1.363 174.828 176.000 0.318 0.000 1.099 242 Q CA -1.308 54.581 55.803 0.144 0.000 0.806 242 Q CB 3.737 32.625 28.738 0.251 0.000 1.419 242 Q HN 0.544 nan 8.270 nan 0.000 0.427 243 K N 1.138 121.796 120.400 0.431 0.000 2.610 243 K HA 0.431 4.736 4.320 -0.024 0.000 0.278 243 K C -2.069 174.585 176.600 0.091 0.000 0.964 243 K CA -0.590 55.802 56.287 0.174 0.000 0.859 243 K CB 1.781 34.407 32.500 0.211 0.000 1.434 243 K HN 0.767 nan 8.250 nan 0.000 0.410 244 W N 0.726 121.893 121.300 -0.222 0.000 3.118 244 W HA 0.808 5.455 4.660 -0.023 0.000 0.328 244 W C -1.991 174.362 176.519 -0.277 0.000 1.239 244 W CA -1.048 56.016 57.345 -0.468 0.000 1.176 244 W CB 1.330 30.039 29.460 -1.252 0.000 1.433 244 W HN 0.683 nan 8.180 nan 0.000 0.562 245 A N 1.438 124.417 122.820 0.266 0.000 2.374 245 A HA 0.852 5.158 4.320 -0.024 0.000 0.305 245 A C -1.204 176.764 177.584 0.641 0.000 1.053 245 A CA -0.496 51.752 52.037 0.353 0.000 0.726 245 A CB 1.250 20.346 19.000 0.159 0.000 1.229 245 A HN 1.229 nan 8.150 nan 0.000 0.431 246 A N 1.112 124.271 122.820 0.564 0.000 2.356 246 A HA 0.864 5.170 4.320 -0.024 0.000 0.323 246 A C -0.940 176.611 177.584 -0.056 0.000 1.119 246 A CA -0.685 51.501 52.037 0.249 0.000 0.790 246 A CB 1.656 20.733 19.000 0.129 0.000 1.273 246 A HN 1.999 nan 8.150 nan 0.000 0.452 247 V N 1.922 121.564 119.914 -0.452 0.000 2.760 247 V HA 0.552 4.658 4.120 -0.024 0.000 0.309 247 V C -1.119 174.664 176.094 -0.518 0.000 1.077 247 V CA -0.482 61.448 62.300 -0.617 0.000 0.910 247 V CB 2.168 33.270 31.823 -1.203 0.000 1.008 247 V HN 0.769 nan 8.190 nan 0.000 0.424 248 V N 7.301 126.999 119.914 -0.360 0.000 2.368 248 V HA 0.510 4.616 4.120 -0.024 0.000 0.266 248 V C 0.031 175.933 176.094 -0.320 0.000 1.045 248 V CA 0.028 62.156 62.300 -0.287 0.000 0.899 248 V CB 1.214 32.938 31.823 -0.165 0.000 1.006 248 V HN 0.857 nan 8.190 nan 0.000 0.470 249 V N 4.188 123.883 119.914 -0.365 0.000 2.914 249 V HA 0.776 4.882 4.120 -0.024 0.000 0.314 249 V C -2.884 173.125 176.094 -0.143 0.000 1.084 249 V CA -3.032 59.067 62.300 -0.334 0.000 0.963 249 V CB 2.280 33.684 31.823 -0.699 0.000 1.025 249 V HN 0.585 nan 8.190 nan 0.000 0.432 250 P HA 0.276 nan 4.420 nan 0.000 0.271 250 P C -0.179 177.139 177.300 0.031 0.000 1.216 250 P CA 0.278 63.397 63.100 0.032 0.000 0.771 250 P CB 0.556 32.301 31.700 0.076 0.000 0.864 251 S N 2.028 117.752 115.700 0.041 0.000 2.560 251 S HA 0.339 4.794 4.470 -0.024 0.000 0.284 251 S C 1.622 176.259 174.600 0.061 0.000 1.327 251 S CA 0.890 59.121 58.200 0.051 0.000 1.055 251 S CB -0.245 62.995 63.200 0.066 0.000 0.868 251 S HN 0.914 nan 8.310 nan 0.000 0.506 252 G N 2.036 110.872 108.800 0.059 0.000 2.284 252 G HA2 -0.284 3.662 3.960 -0.024 0.000 0.230 252 G HA3 -0.284 3.662 3.960 -0.024 0.000 0.230 252 G C 0.404 175.350 174.900 0.077 0.000 1.021 252 G CA 0.303 45.443 45.100 0.067 0.000 0.619 252 G HN 0.826 nan 8.290 nan 0.000 0.510 253 Q N 0.323 120.178 119.800 0.091 0.000 2.225 253 Q HA 0.600 4.926 4.340 -0.024 0.000 0.259 253 Q C 1.123 177.249 176.000 0.209 0.000 0.872 253 Q CA 0.360 56.237 55.803 0.123 0.000 1.042 253 Q CB 0.361 29.168 28.738 0.114 0.000 1.142 253 Q HN 0.476 nan 8.270 nan 0.000 0.463 254 E N 1.251 121.553 120.200 0.169 0.000 2.107 254 E HA -0.152 4.184 4.350 -0.024 0.000 0.191 254 E C 1.374 178.170 176.600 0.327 0.000 0.982 254 E CA 1.242 57.761 56.400 0.198 0.000 0.809 254 E CB 0.167 29.882 29.700 0.026 0.000 0.756 254 E HN 0.516 nan 8.360 nan 0.000 0.459 255 Q N 0.182 120.130 119.800 0.248 0.000 2.561 255 Q HA -0.055 4.271 4.340 -0.024 0.000 0.217 255 Q C 1.627 177.720 176.000 0.155 0.000 0.980 255 Q CA 0.398 56.323 55.803 0.204 0.000 0.927 255 Q CB 0.060 28.873 28.738 0.124 0.000 0.980 255 Q HN 0.166 nan 8.270 nan 0.000 0.525 256 R N -0.325 120.253 120.500 0.130 0.000 2.189 256 R HA -0.034 4.292 4.340 -0.024 0.000 0.218 256 R C -0.036 176.203 176.300 -0.102 0.000 1.074 256 R CA 0.635 56.705 56.100 -0.049 0.000 0.991 256 R CB 0.156 30.329 30.300 -0.210 0.000 0.883 256 R HN 0.225 nan 8.270 nan 0.000 0.457 257 Y N 0.548 120.932 120.300 0.140 0.000 2.334 257 Y HA 0.166 4.701 4.550 -0.025 0.000 0.328 257 Y C 0.668 176.785 175.900 0.362 0.000 1.130 257 Y CA -0.482 57.763 58.100 0.242 0.000 1.163 257 Y CB 1.638 40.176 38.460 0.131 0.000 1.207 257 Y HN -0.113 nan 8.280 nan 0.000 0.471 258 T N -0.903 113.973 114.554 0.538 0.000 2.893 258 T HA 0.437 4.772 4.350 -0.024 0.000 0.293 258 T C -1.020 173.694 174.700 0.023 0.000 1.027 258 T CA -0.891 61.351 62.100 0.237 0.000 0.988 258 T CB 1.068 69.938 68.868 0.003 0.000 1.043 258 T HN 0.792 nan 8.240 nan 0.000 0.461 259 c N 4.479 122.787 118.600 -0.487 0.000 2.307 259 c HA 0.545 5.101 4.570 -0.024 0.000 0.340 259 c C -0.183 173.569 174.090 -0.564 0.000 1.275 259 c CA -0.396 55.414 56.329 -0.864 0.000 1.811 259 c CB -1.002 40.788 42.510 -1.200 0.000 2.372 259 c HN 0.984 nan 8.230 nan 0.000 0.531 260 H N 4.627 123.518 119.070 -0.298 0.000 2.481 260 H HA 0.468 5.009 4.556 -0.024 0.000 0.333 260 H C -0.715 174.511 175.328 -0.170 0.000 1.066 260 H CA -0.375 55.572 56.048 -0.167 0.000 1.209 260 H CB 1.669 31.371 29.762 -0.100 0.000 1.445 260 H HN 0.514 nan 8.280 nan 0.000 0.488 261 V N 4.466 124.349 119.914 -0.052 0.000 2.384 261 V HA 0.195 4.301 4.120 -0.024 0.000 0.287 261 V C -0.174 175.896 176.094 -0.040 0.000 1.020 261 V CA -0.766 61.487 62.300 -0.079 0.000 0.850 261 V CB 1.552 33.314 31.823 -0.101 0.000 0.987 261 V HN 0.733 nan 8.190 nan 0.000 0.436 262 Q N 3.476 123.248 119.800 -0.047 0.000 2.333 262 Q HA 0.722 5.047 4.340 -0.024 0.000 0.267 262 Q C -1.069 174.927 176.000 -0.006 0.000 1.012 262 Q CA -0.651 55.138 55.803 -0.024 0.000 0.824 262 Q CB 2.622 31.339 28.738 -0.035 0.000 1.290 262 Q HN 0.883 nan 8.270 nan 0.000 0.449 263 H N -0.219 118.790 119.070 -0.102 0.000 3.079 263 H HA 0.041 4.588 4.556 -0.015 0.000 0.356 263 H C -0.020 175.282 175.328 -0.044 0.000 1.221 263 H CA -0.428 55.556 56.048 -0.107 0.000 1.185 263 H CB 1.460 31.126 29.762 -0.159 0.000 1.882 263 H HN 0.763 nan 8.280 nan 0.000 0.543 264 E N 2.047 121.967 120.200 -0.467 0.000 2.338 264 E HA -0.036 4.300 4.350 -0.024 0.000 0.197 264 E C 1.089 177.688 176.600 -0.001 0.000 1.007 264 E CA 1.097 57.375 56.400 -0.204 0.000 0.849 264 E CB -0.016 29.539 29.700 -0.241 0.000 0.774 264 E HN 0.668 nan 8.360 nan 0.000 0.506 265 G N 0.936 109.876 108.800 0.233 0.000 2.920 265 G HA2 0.109 4.054 3.960 -0.024 0.000 0.208 265 G HA3 0.109 4.054 3.960 -0.024 0.000 0.208 265 G C 0.391 175.407 174.900 0.195 0.000 1.159 265 G CA -0.253 45.026 45.100 0.298 0.000 0.784 265 G HN 0.116 nan 8.290 nan 0.000 0.535 266 L N 0.685 122.002 121.223 0.158 0.000 2.287 266 L HA 0.307 4.632 4.340 -0.024 0.000 0.287 266 L C -1.296 175.609 176.870 0.058 0.000 1.022 266 L CA -1.900 52.996 54.840 0.093 0.000 0.814 266 L CB 2.366 44.472 42.059 0.078 0.000 1.217 266 L HN -0.104 nan 8.230 nan 0.000 0.420 267 P HA -0.181 nan 4.420 nan 0.000 0.217 267 P C -0.541 176.774 177.300 0.026 0.000 1.151 267 P CA 1.438 64.559 63.100 0.034 0.000 0.849 267 P CB 0.071 31.791 31.700 0.032 0.000 0.787 268 K N -3.557 116.859 120.400 0.027 0.000 2.575 268 K HA 0.445 4.751 4.320 -0.024 0.000 0.279 268 K C -3.386 173.228 176.600 0.023 0.000 0.969 268 K CA -2.165 54.135 56.287 0.021 0.000 0.868 268 K CB 0.815 33.326 32.500 0.019 0.000 1.457 268 K HN -0.361 nan 8.250 nan 0.000 0.426 269 P HA 0.059 nan 4.420 nan 0.000 0.265 269 P C -0.694 176.618 177.300 0.020 0.000 1.187 269 P CA -0.069 63.046 63.100 0.025 0.000 0.766 269 P CB 0.389 32.114 31.700 0.041 0.000 0.820 270 L N 2.083 123.306 121.223 -0.001 0.000 2.343 270 L HA 0.443 4.769 4.340 -0.024 0.000 0.275 270 L C 0.485 177.305 176.870 -0.083 0.000 1.056 270 L CA -0.178 54.646 54.840 -0.027 0.000 0.804 270 L CB 1.238 43.280 42.059 -0.028 0.000 1.203 270 L HN 0.295 nan 8.230 nan 0.000 0.440 271 T N 3.677 118.161 114.554 -0.118 0.000 2.812 271 T HA 0.612 4.948 4.350 -0.024 0.000 0.282 271 T C -0.479 174.113 174.700 -0.180 0.000 0.990 271 T CA -0.450 61.489 62.100 -0.267 0.000 0.960 271 T CB 1.152 69.872 68.868 -0.247 0.000 0.948 271 T HN 0.252 nan 8.240 nan 0.000 0.438 272 L N 3.066 124.164 121.223 -0.210 0.000 2.346 272 L HA 0.673 4.998 4.340 -0.024 0.000 0.276 272 L C 0.286 177.156 176.870 -0.001 0.000 1.006 272 L CA -0.957 53.837 54.840 -0.077 0.000 0.817 272 L CB 1.897 43.926 42.059 -0.051 0.000 1.272 272 L HN 0.309 nan 8.230 nan 0.000 0.421 273 R N 1.274 121.819 120.500 0.074 0.000 2.711 273 R HA 0.174 4.499 4.340 -0.024 0.000 0.284 273 R C 0.053 176.488 176.300 0.225 0.000 0.968 273 R CA -0.654 55.546 56.100 0.165 0.000 0.924 273 R CB 2.113 32.477 30.300 0.107 0.000 1.162 273 R HN 0.804 nan 8.270 nan 0.000 0.465 274 W N 5.246 126.608 121.300 0.103 0.000 3.216 274 W HA -0.043 4.602 4.660 -0.025 0.000 0.247 274 W C -0.237 176.300 176.519 0.030 0.000 1.326 274 W CA 0.030 57.417 57.345 0.070 0.000 1.564 274 W CB 0.404 29.889 29.460 0.040 0.000 1.113 274 W HN 0.590 nan 8.180 nan 0.000 0.722 275 E N 0.000 120.088 120.200 -0.187 0.000 2.725 275 E HA 0.000 4.336 4.350 -0.024 0.000 0.291 275 E CA 0.000 56.215 56.400 -0.308 0.000 0.976 275 E CB 0.000 29.620 29.700 -0.133 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440