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 3hae_1_A 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 TLRWEP 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 3.947 3.960 -0.021 0.000 0.244 1 G C 0.000 174.817 174.900 -0.138 0.000 0.946 1 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 2 S N -0.790 114.804 115.700 -0.176 0.000 2.608 2 S HA 0.638 5.096 4.470 -0.021 0.000 0.261 2 S C -0.385 173.957 174.600 -0.430 0.000 1.314 2 S CA 0.088 58.198 58.200 -0.149 0.000 0.992 2 S CB 0.657 63.811 63.200 -0.077 0.000 0.935 2 S HN 0.651 nan 8.310 nan 0.000 0.564 3 H N -0.898 118.148 119.070 -0.040 0.000 3.008 3 H HA 0.628 5.172 4.556 -0.021 0.000 0.354 3 H C -0.634 174.673 175.328 -0.034 0.000 1.252 3 H CA -0.584 55.423 56.048 -0.067 0.000 1.117 3 H CB 1.778 31.431 29.762 -0.181 0.000 1.857 3 H HN 0.695 nan 8.280 nan 0.000 0.547 4 S N 1.085 116.870 115.700 0.142 0.000 2.618 4 S HA 0.681 5.138 4.470 -0.021 0.000 0.277 4 S C -1.098 173.598 174.600 0.161 0.000 1.138 4 S CA -1.000 57.286 58.200 0.143 0.000 0.844 4 S CB 2.125 65.416 63.200 0.152 0.000 1.127 4 S HN 0.675 nan 8.310 nan 0.000 0.474 5 M N 1.655 121.368 119.600 0.188 0.000 2.326 5 M HA 0.640 5.107 4.480 -0.021 0.000 0.292 5 M C -1.799 174.614 176.300 0.189 0.000 1.081 5 M CA -0.316 55.106 55.300 0.204 0.000 0.919 5 M CB 1.715 34.447 32.600 0.221 0.000 1.634 5 M HN 0.791 nan 8.290 nan 0.000 0.451 6 R N 3.600 124.167 120.500 0.112 0.000 2.621 6 R HA 0.440 4.768 4.340 -0.021 0.000 0.284 6 R C -2.094 174.040 176.300 -0.278 0.000 0.998 6 R CA -0.633 55.425 56.100 -0.070 0.000 0.895 6 R CB 2.062 32.269 30.300 -0.155 0.000 1.195 6 R HN 0.714 nan 8.270 nan 0.000 0.450 7 Y N 1.503 121.629 120.300 -0.289 0.000 2.387 7 Y HA 0.489 5.026 4.550 -0.022 0.000 0.336 7 Y C -0.098 175.260 175.900 -0.905 0.000 1.067 7 Y CA -0.473 57.313 58.100 -0.524 0.000 1.114 7 Y CB 1.279 39.336 38.460 -0.670 0.000 1.208 7 Y HN 0.362 nan 8.280 nan 0.000 0.458 8 F N 2.829 122.520 119.950 -0.431 0.000 2.520 8 F HA 0.626 5.140 4.527 -0.022 0.000 0.322 8 F C -1.105 174.355 175.800 -0.567 0.000 1.103 8 F CA -1.107 56.700 58.000 -0.322 0.000 0.926 8 F CB 1.204 40.127 39.000 -0.128 0.000 1.154 8 F HN 0.188 nan 8.300 nan 0.000 0.453 9 F N 0.176 120.225 119.950 0.165 0.000 2.565 9 F HA 0.706 5.220 4.527 -0.022 0.000 0.313 9 F C -0.284 175.585 175.800 0.114 0.000 1.091 9 F CA -0.920 57.125 58.000 0.076 0.000 0.915 9 F CB 2.522 41.673 39.000 0.253 0.000 1.208 9 F HN 0.197 nan 8.300 nan 0.000 0.453 10 T N 1.293 115.947 114.554 0.166 0.000 3.011 10 T HA 0.552 4.889 4.350 -0.021 0.000 0.303 10 T C -1.060 173.786 174.700 0.244 0.000 0.997 10 T CA -0.947 61.253 62.100 0.167 0.000 1.007 10 T CB 1.399 70.302 68.868 0.058 0.000 1.017 10 T HN 0.567 nan 8.240 nan 0.000 0.443 11 S N 1.643 117.547 115.700 0.340 0.000 2.536 11 S HA 0.858 5.315 4.470 -0.021 0.000 0.298 11 S C -0.656 174.067 174.600 0.206 0.000 1.083 11 S CA -0.917 57.490 58.200 0.345 0.000 0.995 11 S CB 1.898 65.408 63.200 0.518 0.000 1.058 11 S HN 0.481 nan 8.310 nan 0.000 0.488 12 V N 2.029 122.049 119.914 0.178 0.000 2.525 12 V HA 0.418 4.526 4.120 -0.021 0.000 0.299 12 V C -0.038 176.128 176.094 0.119 0.000 1.034 12 V CA -0.735 61.636 62.300 0.119 0.000 0.863 12 V CB 1.700 33.568 31.823 0.074 0.000 0.999 12 V HN 1.019 nan 8.190 nan 0.000 0.423 13 S N 4.655 120.428 115.700 0.121 0.000 2.579 13 S HA 0.460 4.917 4.470 -0.021 0.000 0.275 13 S C 0.246 174.889 174.600 0.072 0.000 1.345 13 S CA -0.578 57.689 58.200 0.113 0.000 1.031 13 S CB 0.330 63.616 63.200 0.143 0.000 0.892 13 S HN 0.825 nan 8.310 nan 0.000 0.529 14 R N -0.116 120.422 120.500 0.064 0.000 2.687 14 R HA 0.320 4.647 4.340 -0.021 0.000 0.264 14 R C -3.417 172.906 176.300 0.038 0.000 1.715 14 R CA -1.607 54.517 56.100 0.040 0.000 1.633 14 R CB -0.103 30.218 30.300 0.036 0.000 1.353 14 R HN 0.300 nan 8.270 nan 0.000 0.653 15 P HA 0.045 nan 4.420 nan 0.000 0.265 15 P C 0.962 178.277 177.300 0.025 0.000 1.193 15 P CA 1.384 64.507 63.100 0.038 0.000 0.765 15 P CB 1.112 32.838 31.700 0.044 0.000 0.823 16 G N 2.166 110.980 108.800 0.024 0.000 2.729 16 G HA2 -0.261 3.687 3.960 -0.021 0.000 0.216 16 G HA3 -0.261 3.687 3.960 -0.021 0.000 0.216 16 G C 0.576 175.486 174.900 0.017 0.000 1.252 16 G CA 0.068 45.178 45.100 0.017 0.000 0.751 16 G HN 0.734 nan 8.290 nan 0.000 0.527 17 R N 1.315 121.826 120.500 0.018 0.000 2.652 17 R HA 0.522 4.849 4.340 -0.021 0.000 0.272 17 R C 1.915 178.230 176.300 0.025 0.000 1.162 17 R CA 0.604 56.715 56.100 0.019 0.000 1.199 17 R CB -0.178 30.133 30.300 0.018 0.000 1.166 17 R HN 0.564 nan 8.270 nan 0.000 0.597 18 G N 0.290 109.105 108.800 0.026 0.000 2.081 18 G HA2 -0.194 3.753 3.960 -0.021 0.000 0.190 18 G HA3 -0.194 3.753 3.960 -0.021 0.000 0.190 18 G C -0.413 174.511 174.900 0.040 0.000 1.552 18 G CA 0.256 45.374 45.100 0.031 0.000 1.019 18 G HN 0.668 nan 8.290 nan 0.000 0.394 19 E N 0.647 120.877 120.200 0.049 0.000 2.254 19 E HA 0.300 4.638 4.350 -0.021 0.000 0.261 19 E C -2.383 174.266 176.600 0.082 0.000 1.051 19 E CA -1.734 54.702 56.400 0.060 0.000 0.902 19 E CB 0.928 30.663 29.700 0.058 0.000 1.168 19 E HN 0.100 nan 8.360 nan 0.000 0.423 20 P HA -0.021 nan 4.420 nan 0.000 0.266 20 P C -0.682 176.721 177.300 0.173 0.000 1.195 20 P CA 0.172 63.355 63.100 0.138 0.000 0.768 20 P CB 0.417 32.218 31.700 0.168 0.000 0.838 21 R N 2.672 123.269 120.500 0.162 0.000 2.401 21 R HA 0.297 4.625 4.340 -0.021 0.000 0.299 21 R C -1.007 175.466 176.300 0.288 0.000 1.064 21 R CA 0.096 56.301 56.100 0.174 0.000 1.000 21 R CB -0.396 29.965 30.300 0.102 0.000 0.973 21 R HN 0.349 nan 8.270 nan 0.000 0.438 22 F N 6.242 126.278 119.950 0.144 0.000 2.449 22 F HA 0.528 5.041 4.527 -0.023 0.000 0.342 22 F C -1.166 174.765 175.800 0.219 0.000 1.127 22 F CA -0.961 57.166 58.000 0.213 0.000 0.975 22 F CB 0.903 40.061 39.000 0.263 0.000 1.146 22 F HN 0.382 nan 8.300 nan 0.000 0.444 23 I N 5.622 125.907 120.570 -0.476 0.000 2.466 23 I HA 0.678 4.836 4.170 -0.021 0.000 0.289 23 I C -0.874 174.937 176.117 -0.510 0.000 1.026 23 I CA -0.693 60.391 61.300 -0.360 0.000 1.078 23 I CB 1.880 39.786 38.000 -0.155 0.000 1.249 23 I HN 0.755 nan 8.210 nan 0.000 0.429 24 A N 6.263 128.868 122.820 -0.358 0.000 2.371 24 A HA 0.907 5.215 4.320 -0.021 0.000 0.311 24 A C -0.947 176.515 177.584 -0.203 0.000 1.068 24 A CA -0.594 51.240 52.037 -0.338 0.000 0.744 24 A CB 1.809 20.673 19.000 -0.227 0.000 1.239 24 A HN 0.640 nan 8.150 nan 0.000 0.435 25 V N -0.483 119.317 119.914 -0.190 0.000 2.925 25 V HA 1.000 5.108 4.120 -0.021 0.000 0.311 25 V C -0.032 176.068 176.094 0.010 0.000 1.104 25 V CA -0.042 62.196 62.300 -0.104 0.000 0.954 25 V CB 1.580 33.373 31.823 -0.050 0.000 1.022 25 V HN 1.587 nan 8.190 nan 0.000 0.427 26 G N 1.805 110.495 108.800 -0.182 0.000 2.452 26 G HA2 0.724 4.671 3.960 -0.021 0.000 0.324 26 G HA3 0.724 4.671 3.960 -0.021 0.000 0.324 26 G C -1.980 172.885 174.900 -0.057 0.000 1.214 26 G CA -0.658 44.285 45.100 -0.262 0.000 0.947 26 G HN 0.725 nan 8.290 nan 0.000 0.478 27 Y N -0.073 120.400 120.300 0.289 0.000 2.536 27 Y HA 0.578 5.117 4.550 -0.019 0.000 0.347 27 Y C -0.144 175.999 175.900 0.404 0.000 1.000 27 Y CA -0.831 57.532 58.100 0.439 0.000 1.051 27 Y CB 2.933 41.595 38.460 0.336 0.000 1.259 27 Y HN 0.370 nan 8.280 nan 0.000 0.468 28 V N 3.658 123.860 119.914 0.480 0.000 2.407 28 V HA 0.286 4.393 4.120 -0.021 0.000 0.291 28 V C -0.400 175.889 176.094 0.325 0.000 1.018 28 V CA -0.930 61.531 62.300 0.269 0.000 0.842 28 V CB 0.948 32.808 31.823 0.062 0.000 0.996 28 V HN 0.984 nan 8.190 nan 0.000 0.426 29 D N 3.459 124.018 120.400 0.266 0.000 3.750 29 D HA -0.257 4.370 4.640 -0.021 0.000 0.149 29 D C 0.435 176.922 176.300 0.310 0.000 0.867 29 D CA 1.857 55.994 54.000 0.228 0.000 1.010 29 D CB -0.299 40.628 40.800 0.212 0.000 0.462 29 D HN 0.696 nan 8.370 nan 0.000 0.436 30 D N 0.939 121.565 120.400 0.377 0.000 2.587 30 D HA 0.200 4.828 4.640 -0.021 0.000 0.233 30 D C -0.352 176.361 176.300 0.688 0.000 1.213 30 D CA 0.312 54.597 54.000 0.475 0.000 0.827 30 D CB 0.129 41.118 40.800 0.315 0.000 1.006 30 D HN 0.107 nan 8.370 nan 0.000 0.490 31 T N 0.552 115.483 114.554 0.628 0.000 2.864 31 T HA 0.172 4.509 4.350 -0.021 0.000 0.299 31 T C -0.101 174.765 174.700 0.276 0.000 1.011 31 T CA -0.666 61.690 62.100 0.426 0.000 0.975 31 T CB 2.520 71.622 68.868 0.390 0.000 0.962 31 T HN -0.041 nan 8.240 nan 0.000 0.448 32 Q N 2.720 122.452 119.800 -0.112 0.000 2.314 32 Q HA 0.323 4.650 4.340 -0.021 0.000 0.258 32 Q C -0.342 175.564 176.000 -0.157 0.000 0.954 32 Q CA -0.270 55.156 55.803 -0.628 0.000 0.890 32 Q CB 0.396 28.622 28.738 -0.854 0.000 1.210 32 Q HN 0.828 nan 8.270 nan 0.000 0.410 33 F N 2.467 122.217 119.950 -0.334 0.000 2.819 33 F HA 0.284 4.799 4.527 -0.020 0.000 0.325 33 F C -0.429 175.230 175.800 -0.235 0.000 1.041 33 F CA -0.335 57.446 58.000 -0.365 0.000 1.184 33 F CB 0.221 38.906 39.000 -0.526 0.000 1.019 33 F HN 0.179 nan 8.300 nan 0.000 0.590 34 V N 0.643 120.085 119.914 -0.786 0.000 3.040 34 V HA 0.864 4.972 4.120 -0.021 0.000 0.312 34 V C -0.757 175.160 176.094 -0.294 0.000 1.115 34 V CA -1.110 60.925 62.300 -0.442 0.000 0.998 34 V CB 1.899 33.435 31.823 -0.478 0.000 1.042 34 V HN 0.621 nan 8.190 nan 0.000 0.433 35 R N 2.038 122.466 120.500 -0.120 0.000 2.707 35 R HA 0.836 5.163 4.340 -0.021 0.000 0.272 35 R C -2.270 174.070 176.300 0.067 0.000 1.011 35 R CA -0.645 55.409 56.100 -0.076 0.000 0.893 35 R CB 2.206 32.442 30.300 -0.107 0.000 1.233 35 R HN 0.957 nan 8.270 nan 0.000 0.464 36 F N 1.778 121.674 119.950 -0.090 0.000 2.581 36 F HA 0.446 4.962 4.527 -0.018 0.000 0.311 36 F C -1.808 173.969 175.800 -0.039 0.000 1.113 36 F CA -0.624 57.362 58.000 -0.024 0.000 0.935 36 F CB 2.430 41.459 39.000 0.050 0.000 1.232 36 F HN 0.701 nan 8.300 nan 0.000 0.445 37 D N 3.158 123.101 120.400 -0.761 0.000 2.542 37 D HA 0.168 4.795 4.640 -0.021 0.000 0.252 37 D C 0.657 176.557 176.300 -0.667 0.000 1.222 37 D CA 0.110 53.815 54.000 -0.492 0.000 0.895 37 D CB 2.120 42.749 40.800 -0.285 0.000 1.207 37 D HN 0.629 nan 8.370 nan 0.000 0.558 38 S N 2.792 118.342 115.700 -0.250 0.000 2.402 38 S HA -0.230 4.228 4.470 -0.021 0.000 0.233 38 S C 1.079 175.634 174.600 -0.075 0.000 1.030 38 S CA 1.122 59.312 58.200 -0.017 0.000 1.003 38 S CB 0.023 63.395 63.200 0.286 0.000 0.813 38 S HN 0.401 nan 8.310 nan 0.000 0.477 39 D N 1.983 122.331 120.400 -0.086 0.000 2.355 39 D HA 0.439 5.067 4.640 -0.021 0.000 0.218 39 D C 0.846 177.087 176.300 -0.098 0.000 1.004 39 D CA 0.678 54.640 54.000 -0.064 0.000 0.880 39 D CB -0.043 40.733 40.800 -0.040 0.000 0.911 39 D HN 0.637 nan 8.370 nan 0.000 0.528 40 A N 0.106 122.826 122.820 -0.167 0.000 2.313 40 A HA 0.582 4.890 4.320 -0.021 0.000 0.261 40 A C 1.583 179.096 177.584 -0.119 0.000 1.090 40 A CA 0.243 52.190 52.037 -0.150 0.000 0.807 40 A CB 0.572 19.457 19.000 -0.191 0.000 1.055 40 A HN 0.120 nan 8.150 nan 0.000 0.492 41 A N 0.458 123.225 122.820 -0.088 0.000 1.877 41 A HA -0.077 4.231 4.320 -0.021 0.000 0.216 41 A C 2.409 179.964 177.584 -0.048 0.000 1.186 41 A CA 2.517 54.519 52.037 -0.058 0.000 0.620 41 A CB -1.116 17.854 19.000 -0.050 0.000 0.822 41 A HN 1.713 nan 8.150 nan 0.000 0.443 42 S N -2.175 113.489 115.700 -0.061 0.000 2.461 42 S HA -0.083 4.375 4.470 -0.021 0.000 0.228 42 S C 0.806 175.412 174.600 0.011 0.000 1.005 42 S CA 1.073 59.254 58.200 -0.031 0.000 0.942 42 S CB -0.215 62.958 63.200 -0.044 0.000 0.776 42 S HN 0.493 nan 8.310 nan 0.000 0.514 43 Q N 0.351 120.149 119.800 -0.003 0.000 2.475 43 Q HA -0.125 4.202 4.340 -0.021 0.000 0.280 43 Q C -0.739 175.449 176.000 0.314 0.000 1.234 43 Q CA 0.921 56.803 55.803 0.132 0.000 0.873 43 Q CB -1.201 27.612 28.738 0.125 0.000 1.256 43 Q HN 0.645 nan 8.270 nan 0.000 0.475 44 R N -0.400 120.261 120.500 0.269 0.000 2.795 44 R HA 0.510 4.838 4.340 -0.021 0.000 0.275 44 R C 0.059 176.612 176.300 0.422 0.000 0.981 44 R CA -1.294 54.987 56.100 0.302 0.000 0.917 44 R CB 0.875 31.255 30.300 0.134 0.000 1.202 44 R HN 0.129 nan 8.270 nan 0.000 0.469 45 M N 1.802 121.635 119.600 0.388 0.000 2.219 45 M HA 0.114 4.582 4.480 -0.021 0.000 0.353 45 M C -0.479 176.028 176.300 0.345 0.000 1.304 45 M CA 1.010 56.528 55.300 0.363 0.000 1.115 45 M CB 0.322 33.079 32.600 0.261 0.000 1.664 45 M HN 0.347 nan 8.290 nan 0.000 0.459 46 E N 6.425 126.753 120.200 0.214 0.000 2.256 46 E HA 0.527 4.865 4.350 -0.021 0.000 0.267 46 E C -2.522 174.108 176.600 0.051 0.000 0.892 46 E CA -2.112 54.293 56.400 0.007 0.000 0.775 46 E CB 1.314 30.973 29.700 -0.069 0.000 1.207 46 E HN 0.472 nan 8.360 nan 0.000 0.420 47 P HA 0.137 nan 4.420 nan 0.000 0.274 47 P C -0.260 176.986 177.300 -0.089 0.000 1.231 47 P CA -0.240 62.866 63.100 0.011 0.000 0.790 47 P CB 1.024 32.626 31.700 -0.164 0.000 0.951 48 R N 0.047 120.476 120.500 -0.120 0.000 2.504 48 R HA 0.466 4.793 4.340 -0.021 0.000 0.341 48 R C -0.196 175.990 176.300 -0.191 0.000 0.905 48 R CA -0.159 55.848 56.100 -0.155 0.000 1.133 48 R CB 0.800 30.998 30.300 -0.170 0.000 1.704 48 R HN 0.576 nan 8.270 nan 0.000 0.503 49 A N 1.437 124.081 122.820 -0.293 0.000 2.455 49 A HA 0.608 4.916 4.320 -0.021 0.000 0.300 49 A C -2.159 175.164 177.584 -0.436 0.000 1.040 49 A CA -1.224 50.575 52.037 -0.397 0.000 0.697 49 A CB 1.903 20.519 19.000 -0.640 0.000 1.265 49 A HN -0.218 nan 8.150 nan 0.000 0.407 50 P HA -0.217 nan 4.420 nan 0.000 0.217 50 P C 1.537 178.805 177.300 -0.053 0.000 1.162 50 P CA 2.178 65.228 63.100 -0.084 0.000 0.901 50 P CB -0.312 31.405 31.700 0.028 0.000 0.793 51 W N -0.683 120.642 121.300 0.041 0.000 2.538 51 W HA -0.032 4.618 4.660 -0.016 0.000 0.254 51 W C 1.361 177.913 176.519 0.054 0.000 1.249 51 W CA -0.031 57.336 57.345 0.037 0.000 1.253 51 W CB -1.431 28.032 29.460 0.005 0.000 1.130 51 W HN -0.090 nan 8.180 nan 0.000 0.618 52 I N 1.363 121.776 120.570 -0.261 0.000 3.427 52 I HA -0.024 4.133 4.170 -0.021 0.000 0.288 52 I C 2.300 178.560 176.117 0.238 0.000 1.249 52 I CA 0.928 62.190 61.300 -0.064 0.000 1.421 52 I CB -0.314 37.564 38.000 -0.203 0.000 1.086 52 I HN -0.153 nan 8.210 nan 0.000 0.448 53 E N -0.048 120.259 120.200 0.178 0.000 2.209 53 E HA -0.281 4.056 4.350 -0.021 0.000 0.196 53 E C 1.962 178.715 176.600 0.255 0.000 0.993 53 E CA 1.013 57.545 56.400 0.219 0.000 0.819 53 E CB -0.000 29.730 29.700 0.051 0.000 0.745 53 E HN 0.579 nan 8.360 nan 0.000 0.477 54 Q N 0.595 120.521 119.800 0.209 0.000 2.181 54 Q HA -0.129 4.198 4.340 -0.021 0.000 0.205 54 Q C 0.150 176.273 176.000 0.205 0.000 0.980 54 Q CA 0.721 56.636 55.803 0.187 0.000 0.862 54 Q CB 0.051 28.891 28.738 0.170 0.000 0.905 54 Q HN 0.187 nan 8.270 nan 0.000 0.429 55 E N 0.776 121.102 120.200 0.210 0.000 2.414 55 E HA 0.090 4.427 4.350 -0.021 0.000 0.263 55 E C 0.233 177.032 176.600 0.332 0.000 1.000 55 E CA 0.302 56.768 56.400 0.110 0.000 0.914 55 E CB 0.485 29.915 29.700 -0.450 0.000 0.948 55 E HN 0.240 nan 8.360 nan 0.000 0.444 56 G N 2.837 111.793 108.800 0.260 0.000 2.616 56 G HA2 0.165 4.112 3.960 -0.021 0.000 0.268 56 G HA3 0.165 4.112 3.960 -0.021 0.000 0.268 56 G C -1.568 173.569 174.900 0.396 0.000 1.213 56 G CA -1.033 44.245 45.100 0.297 0.000 0.926 56 G HN 0.270 nan 8.290 nan 0.000 0.523 57 P HA -0.180 nan 4.420 nan 0.000 0.216 57 P C 1.543 179.014 177.300 0.284 0.000 1.154 57 P CA 1.860 65.156 63.100 0.327 0.000 0.865 57 P CB 0.169 31.987 31.700 0.198 0.000 0.789 58 E N -1.360 118.968 120.200 0.212 0.000 2.077 58 E HA -0.240 4.098 4.350 -0.021 0.000 0.193 58 E C 2.010 178.682 176.600 0.119 0.000 0.989 58 E CA 1.199 57.690 56.400 0.151 0.000 0.800 58 E CB -1.928 27.850 29.700 0.129 0.000 0.746 58 E HN 0.303 nan 8.360 nan 0.000 0.452 59 Y N 0.676 120.970 120.300 -0.011 0.000 1.993 59 Y HA -0.316 4.220 4.550 -0.023 0.000 0.267 59 Y C 1.919 177.647 175.900 -0.287 0.000 1.155 59 Y CA 2.179 60.155 58.100 -0.207 0.000 1.105 59 Y CB -0.731 37.518 38.460 -0.353 0.000 0.960 59 Y HN 0.080 nan 8.280 nan 0.000 0.486 60 W N 0.723 122.105 121.300 0.137 0.000 2.317 60 W HA -0.245 4.410 4.660 -0.008 0.000 0.318 60 W C 2.313 178.807 176.519 -0.041 0.000 1.227 60 W CA 1.332 58.690 57.345 0.022 0.000 1.269 60 W CB -0.894 28.627 29.460 0.102 0.000 1.155 60 W HN 0.109 nan 8.180 nan 0.000 0.484 61 D N -0.402 120.109 120.400 0.184 0.000 2.116 61 D HA -0.179 4.448 4.640 -0.021 0.000 0.193 61 D C 2.356 178.647 176.300 -0.014 0.000 0.998 61 D CA 2.040 56.090 54.000 0.083 0.000 0.836 61 D CB -1.252 39.596 40.800 0.079 0.000 0.951 61 D HN 0.255 nan 8.370 nan 0.000 0.449 62 G N 0.675 109.427 108.800 -0.080 0.000 2.404 62 G HA2 -0.213 3.734 3.960 -0.021 0.000 0.215 62 G HA3 -0.213 3.734 3.960 -0.021 0.000 0.215 62 G C 1.514 176.279 174.900 -0.225 0.000 1.174 62 G CA 0.401 45.417 45.100 -0.139 0.000 0.780 62 G HN 0.143 nan 8.290 nan 0.000 0.537 63 E N 0.589 120.562 120.200 -0.378 0.000 2.072 63 E HA -0.090 4.247 4.350 -0.021 0.000 0.191 63 E C 2.770 179.226 176.600 -0.240 0.000 0.985 63 E CA 1.315 57.466 56.400 -0.415 0.000 0.801 63 E CB -0.814 28.463 29.700 -0.706 0.000 0.750 63 E HN 0.308 nan 8.360 nan 0.000 0.452 64 T N 1.330 115.808 114.554 -0.126 0.000 2.699 64 T HA -0.171 4.167 4.350 -0.021 0.000 0.268 64 T C 2.007 176.618 174.700 -0.147 0.000 1.036 64 T CA 1.466 63.520 62.100 -0.075 0.000 1.147 64 T CB -0.121 68.775 68.868 0.046 0.000 0.862 64 T HN 0.128 nan 8.240 nan 0.000 0.446 65 R N 0.612 121.042 120.500 -0.117 0.000 2.075 65 R HA 0.043 4.371 4.340 -0.021 0.000 0.232 65 R C 2.629 178.848 176.300 -0.135 0.000 1.126 65 R CA 1.147 57.181 56.100 -0.110 0.000 0.963 65 R CB -0.060 30.194 30.300 -0.076 0.000 0.858 65 R HN 0.325 nan 8.270 nan 0.000 0.435 66 K N -0.077 120.237 120.400 -0.144 0.000 2.097 66 K HA -0.095 4.213 4.320 -0.021 0.000 0.205 66 K C 2.009 178.538 176.600 -0.119 0.000 1.050 66 K CA 1.082 57.304 56.287 -0.108 0.000 0.938 66 K CB -0.166 32.255 32.500 -0.131 0.000 0.718 66 K HN 0.034 nan 8.250 nan 0.000 0.442 67 V N 1.320 121.077 119.914 -0.263 0.000 2.453 67 V HA -0.217 3.890 4.120 -0.021 0.000 0.247 67 V C 1.872 177.742 176.094 -0.375 0.000 1.048 67 V CA 1.692 63.799 62.300 -0.322 0.000 1.049 67 V CB -0.132 31.491 31.823 -0.332 0.000 0.672 67 V HN 0.174 nan 8.190 nan 0.000 0.457 68 K N 0.442 120.593 120.400 -0.415 0.000 2.063 68 K HA -0.103 4.205 4.320 -0.021 0.000 0.208 68 K C 2.144 178.555 176.600 -0.315 0.000 1.048 68 K CA 1.784 57.834 56.287 -0.394 0.000 0.928 68 K CB -0.679 31.674 32.500 -0.245 0.000 0.713 68 K HN 0.543 nan 8.250 nan 0.000 0.442 69 A N -0.073 122.627 122.820 -0.200 0.000 1.930 69 A HA -0.169 4.138 4.320 -0.021 0.000 0.217 69 A C 1.743 179.197 177.584 -0.217 0.000 1.175 69 A CA 1.636 53.572 52.037 -0.168 0.000 0.627 69 A CB -0.779 18.152 19.000 -0.114 0.000 0.815 69 A HN 0.342 nan 8.150 nan 0.000 0.443 70 H N 0.454 119.294 119.070 -0.384 0.000 2.289 70 H HA -0.153 4.391 4.556 -0.020 0.000 0.296 70 H C 2.777 177.644 175.328 -0.769 0.000 1.091 70 H CA 2.257 57.991 56.048 -0.523 0.000 1.274 70 H CB -0.415 29.031 29.762 -0.527 0.000 1.364 70 H HN 0.627 nan 8.280 nan 0.000 0.490 71 S N 0.260 115.378 115.700 -0.970 0.000 2.359 71 S HA -0.263 4.194 4.470 -0.021 0.000 0.224 71 S C 2.035 176.303 174.600 -0.553 0.000 1.035 71 S CA 1.645 58.973 58.200 -1.454 0.000 1.018 71 S CB -0.239 61.874 63.200 -1.812 0.000 0.876 71 S HN 0.518 nan 8.310 nan 0.000 0.448 72 Q N 0.102 119.681 119.800 -0.368 0.000 2.170 72 Q HA -0.057 4.271 4.340 -0.021 0.000 0.203 72 Q C 2.259 178.186 176.000 -0.122 0.000 0.976 72 Q CA 1.842 57.531 55.803 -0.190 0.000 0.858 72 Q CB -0.389 28.256 28.738 -0.155 0.000 0.907 72 Q HN 0.650 nan 8.270 nan 0.000 0.433 73 T N -0.453 114.016 114.554 -0.142 0.000 2.812 73 T HA -0.127 4.210 4.350 -0.021 0.000 0.264 73 T C 1.231 176.002 174.700 0.118 0.000 1.042 73 T CA 1.141 63.219 62.100 -0.038 0.000 1.140 73 T CB -0.187 68.637 68.868 -0.074 0.000 0.870 73 T HN 0.321 nan 8.240 nan 0.000 0.445 74 H N 1.019 120.067 119.070 -0.037 0.000 2.387 74 H HA 0.057 4.600 4.556 -0.020 0.000 0.299 74 H C 2.400 177.749 175.328 0.034 0.000 1.099 74 H CA 1.158 57.240 56.048 0.056 0.000 1.315 74 H CB -0.232 29.599 29.762 0.116 0.000 1.380 74 H HN 0.206 nan 8.280 nan 0.000 0.513 75 R N 0.285 120.852 120.500 0.113 0.000 2.091 75 R HA -0.106 4.221 4.340 -0.021 0.000 0.238 75 R C 1.990 178.306 176.300 0.027 0.000 1.136 75 R CA 1.444 57.579 56.100 0.058 0.000 0.959 75 R CB -0.107 30.199 30.300 0.010 0.000 0.856 75 R HN 0.158 nan 8.270 nan 0.000 0.437 76 V N 0.867 120.787 119.914 0.010 0.000 2.453 76 V HA -0.180 3.928 4.120 -0.021 0.000 0.247 76 V C 1.607 177.673 176.094 -0.047 0.000 1.048 76 V CA 1.745 64.032 62.300 -0.023 0.000 1.049 76 V CB -0.436 31.371 31.823 -0.028 0.000 0.672 76 V HN 0.289 nan 8.190 nan 0.000 0.457 77 D N 0.357 120.753 120.400 -0.006 0.000 2.097 77 D HA -0.108 4.520 4.640 -0.021 0.000 0.195 77 D C 2.153 178.374 176.300 -0.132 0.000 0.989 77 D CA 1.117 55.084 54.000 -0.054 0.000 0.827 77 D CB -0.292 40.550 40.800 0.070 0.000 0.966 77 D HN 0.305 nan 8.370 nan 0.000 0.456 78 L N 0.513 121.712 121.223 -0.039 0.000 1.997 78 L HA -0.199 4.129 4.340 -0.021 0.000 0.216 78 L C 2.555 179.359 176.870 -0.110 0.000 1.074 78 L CA 1.862 56.686 54.840 -0.027 0.000 0.763 78 L CB -0.809 41.295 42.059 0.076 0.000 0.890 78 L HN 0.119 nan 8.230 nan 0.000 0.434 79 G N -1.424 107.318 108.800 -0.097 0.000 2.421 79 G HA2 -0.241 3.706 3.960 -0.021 0.000 0.216 79 G HA3 -0.241 3.706 3.960 -0.021 0.000 0.216 79 G C 1.546 176.308 174.900 -0.230 0.000 1.171 79 G CA 1.278 46.306 45.100 -0.121 0.000 0.775 79 G HN 0.351 nan 8.290 nan 0.000 0.543 80 T N 1.283 115.652 114.554 -0.310 0.000 2.833 80 T HA 0.005 4.343 4.350 -0.021 0.000 0.269 80 T C 2.384 176.619 174.700 -0.775 0.000 1.054 80 T CA 0.726 62.509 62.100 -0.528 0.000 1.135 80 T CB -0.115 68.416 68.868 -0.562 0.000 0.869 80 T HN 0.128 nan 8.240 nan 0.000 0.466 81 L N 0.418 121.264 121.223 -0.628 0.000 2.005 81 L HA -0.036 4.292 4.340 -0.021 0.000 0.207 81 L C 2.925 179.596 176.870 -0.332 0.000 1.072 81 L CA 1.230 55.672 54.840 -0.662 0.000 0.744 81 L CB -0.494 40.928 42.059 -1.061 0.000 0.895 81 L HN 0.135 nan 8.230 nan 0.000 0.433 82 R N 0.170 120.522 120.500 -0.246 0.000 2.159 82 R HA -0.253 4.075 4.340 -0.021 0.000 0.252 82 R C 2.063 178.325 176.300 -0.064 0.000 1.144 82 R CA 2.134 58.161 56.100 -0.123 0.000 0.961 82 R CB -0.727 29.510 30.300 -0.104 0.000 0.877 82 R HN 0.488 nan 8.270 nan 0.000 0.444 83 G N -0.462 108.252 108.800 -0.143 0.000 2.453 83 G HA2 -0.266 3.681 3.960 -0.021 0.000 0.215 83 G HA3 -0.266 3.681 3.960 -0.021 0.000 0.215 83 G C 1.063 175.958 174.900 -0.007 0.000 1.201 83 G CA 0.817 45.861 45.100 -0.093 0.000 0.784 83 G HN 0.341 nan 8.290 nan 0.000 0.545 84 Y N -0.208 119.982 120.300 -0.184 0.000 2.256 84 Y HA -0.033 4.505 4.550 -0.020 0.000 0.288 84 Y C 1.865 177.573 175.900 -0.320 0.000 1.155 84 Y CA -0.029 57.894 58.100 -0.295 0.000 1.203 84 Y CB -0.724 37.454 38.460 -0.470 0.000 0.980 84 Y HN 0.294 nan 8.280 nan 0.000 0.530 85 Y N 0.843 121.212 120.300 0.115 0.000 2.583 85 Y HA 0.153 4.690 4.550 -0.021 0.000 0.294 85 Y C 0.296 176.237 175.900 0.069 0.000 1.170 85 Y CA -1.118 57.042 58.100 0.101 0.000 1.265 85 Y CB -1.146 37.393 38.460 0.132 0.000 1.119 85 Y HN 0.164 nan 8.280 nan 0.000 0.522 86 N N 1.855 120.644 118.700 0.149 0.000 2.823 86 N HA -0.265 4.462 4.740 -0.021 0.000 0.287 86 N C -0.694 174.883 175.510 0.111 0.000 1.007 86 N CA 0.698 53.809 53.050 0.101 0.000 0.840 86 N CB -0.847 37.688 38.487 0.080 0.000 0.944 86 N HN 0.590 nan 8.380 nan 0.000 0.590 87 Q N 0.194 120.058 119.800 0.106 0.000 2.235 87 Q HA 0.410 4.737 4.340 -0.021 0.000 0.256 87 Q C 0.362 176.419 176.000 0.095 0.000 0.951 87 Q CA -0.809 55.061 55.803 0.112 0.000 0.890 87 Q CB 1.587 30.379 28.738 0.089 0.000 1.279 87 Q HN 0.480 nan 8.270 nan 0.000 0.444 88 S N 0.648 116.415 115.700 0.113 0.000 2.592 88 S HA 0.074 4.532 4.470 -0.021 0.000 0.271 88 S C 0.679 175.345 174.600 0.110 0.000 1.326 88 S CA -0.525 57.729 58.200 0.089 0.000 1.024 88 S CB 0.863 64.105 63.200 0.071 0.000 0.921 88 S HN 0.661 nan 8.310 nan 0.000 0.527 89 E N 1.471 121.717 120.200 0.077 0.000 2.331 89 E HA -0.159 4.178 4.350 -0.021 0.000 0.199 89 E C 2.091 178.743 176.600 0.085 0.000 1.008 89 E CA 1.039 57.485 56.400 0.077 0.000 0.843 89 E CB -0.409 29.320 29.700 0.048 0.000 0.761 89 E HN 0.804 nan 8.360 nan 0.000 0.507 90 A N 1.752 124.618 122.820 0.076 0.000 1.873 90 A HA 0.005 4.312 4.320 -0.021 0.000 0.215 90 A C 1.633 179.240 177.584 0.040 0.000 1.186 90 A CA 1.200 53.268 52.037 0.051 0.000 0.616 90 A CB -0.698 18.325 19.000 0.038 0.000 0.823 90 A HN 0.263 nan 8.150 nan 0.000 0.442 91 G N -0.718 108.112 108.800 0.051 0.000 2.539 91 G HA2 0.405 4.352 3.960 -0.021 0.000 0.258 91 G HA3 0.405 4.352 3.960 -0.021 0.000 0.258 91 G C 0.031 174.845 174.900 -0.143 0.000 1.202 91 G CA 0.507 45.560 45.100 -0.078 0.000 0.851 91 G HN 0.407 nan 8.290 nan 0.000 0.556 92 S N 0.035 115.585 115.700 -0.251 0.000 2.525 92 S HA 0.510 4.968 4.470 -0.021 0.000 0.278 92 S C -0.357 173.982 174.600 -0.434 0.000 1.234 92 S CA -0.720 57.363 58.200 -0.195 0.000 1.058 92 S CB 0.258 63.398 63.200 -0.100 0.000 0.983 92 S HN 0.595 nan 8.310 nan 0.000 0.495 93 H N 1.554 120.624 119.070 0.000 0.000 2.946 93 H HA 0.477 5.021 4.556 -0.021 0.000 0.365 93 H C -0.851 174.471 175.328 -0.010 0.000 1.197 93 H CA -0.689 55.327 56.048 -0.054 0.000 1.131 93 H CB 1.960 31.729 29.762 0.013 0.000 1.849 93 H HN 0.537 nan 8.280 nan 0.000 0.555 94 T N 1.986 116.569 114.554 0.048 0.000 2.881 94 T HA 0.348 4.685 4.350 -0.021 0.000 0.290 94 T C -0.044 174.728 174.700 0.120 0.000 1.000 94 T CA -0.786 61.355 62.100 0.069 0.000 0.978 94 T CB 1.482 70.353 68.868 0.005 0.000 0.997 94 T HN 0.417 nan 8.240 nan 0.000 0.443 95 V N 1.896 121.887 119.914 0.128 0.000 2.532 95 V HA 0.740 4.848 4.120 -0.021 0.000 0.295 95 V C -0.510 175.523 176.094 -0.102 0.000 1.041 95 V CA -0.866 61.435 62.300 0.002 0.000 0.926 95 V CB 1.517 33.238 31.823 -0.170 0.000 0.992 95 V HN 0.862 nan 8.190 nan 0.000 0.457 96 Q N 2.254 121.935 119.800 -0.199 0.000 2.305 96 Q HA 0.615 4.943 4.340 -0.021 0.000 0.271 96 Q C -0.975 174.916 176.000 -0.182 0.000 1.046 96 Q CA -0.589 55.171 55.803 -0.072 0.000 0.798 96 Q CB 3.078 31.831 28.738 0.026 0.000 1.286 96 Q HN 0.848 nan 8.270 nan 0.000 0.435 97 R N 2.891 123.422 120.500 0.052 0.000 2.628 97 R HA 0.655 4.983 4.340 -0.021 0.000 0.288 97 R C -1.625 174.826 176.300 0.251 0.000 0.980 97 R CA -0.552 55.611 56.100 0.105 0.000 0.891 97 R CB 1.581 32.031 30.300 0.250 0.000 1.188 97 R HN 0.609 nan 8.270 nan 0.000 0.450 98 M N 5.108 124.772 119.600 0.106 0.000 2.378 98 M HA 0.336 4.803 4.480 -0.021 0.000 0.289 98 M C -2.151 174.179 176.300 0.050 0.000 1.136 98 M CA -0.584 54.681 55.300 -0.058 0.000 0.917 98 M CB 1.947 34.428 32.600 -0.199 0.000 1.669 98 M HN 0.741 nan 8.290 nan 0.000 0.461 99 Y N 1.654 122.031 120.300 0.129 0.000 2.655 99 Y HA 0.951 5.489 4.550 -0.021 0.000 0.336 99 Y C -0.507 175.601 175.900 0.346 0.000 1.154 99 Y CA -0.417 57.854 58.100 0.286 0.000 1.055 99 Y CB 0.884 39.595 38.460 0.417 0.000 1.295 99 Y HN 1.005 nan 8.280 nan 0.000 0.465 100 G N -0.735 108.549 108.800 0.806 0.000 2.351 100 G HA2 0.488 4.436 3.960 -0.021 0.000 0.279 100 G HA3 0.488 4.436 3.960 -0.021 0.000 0.279 100 G C -1.552 173.666 174.900 0.530 0.000 1.297 100 G CA -0.344 45.143 45.100 0.645 0.000 0.886 100 G HN 1.876 nan 8.290 nan 0.000 0.493 101 c N -0.971 117.871 118.600 0.404 0.000 3.170 101 c HA 0.860 5.417 4.570 -0.021 0.000 0.319 101 c C -1.559 172.649 174.090 0.196 0.000 1.260 101 c CA -1.163 55.329 56.329 0.271 0.000 1.374 101 c CB 1.522 44.206 42.510 0.291 0.000 1.739 101 c HN 0.813 nan 8.230 nan 0.000 0.479 102 D N 1.113 121.538 120.400 0.042 0.000 2.252 102 D HA 0.698 5.325 4.640 -0.021 0.000 0.245 102 D C -0.042 176.193 176.300 -0.108 0.000 1.009 102 D CA -0.142 53.862 54.000 0.007 0.000 0.870 102 D CB 2.068 42.864 40.800 -0.007 0.000 1.251 102 D HN 1.084 nan 8.370 nan 0.000 0.460 103 V N -1.922 117.976 119.914 -0.026 0.000 3.001 103 V HA 0.957 5.064 4.120 -0.021 0.000 0.314 103 V C 0.498 176.617 176.094 0.042 0.000 1.099 103 V CA -0.805 61.493 62.300 -0.003 0.000 0.989 103 V CB 1.546 33.414 31.823 0.075 0.000 1.040 103 V HN 0.520 nan 8.190 nan 0.000 0.434 104 G N 0.855 109.696 108.800 0.067 0.000 2.535 104 G HA2 0.394 4.341 3.960 -0.021 0.000 0.282 104 G HA3 0.394 4.341 3.960 -0.021 0.000 0.282 104 G C 0.782 175.811 174.900 0.216 0.000 1.350 104 G CA 0.121 45.275 45.100 0.089 0.000 1.039 104 G HN 1.041 nan 8.290 nan 0.000 0.509 105 S N 0.226 116.028 115.700 0.171 0.000 2.465 105 S HA -0.122 4.335 4.470 -0.021 0.000 0.241 105 S C 1.674 176.411 174.600 0.228 0.000 1.000 105 S CA 1.604 59.941 58.200 0.229 0.000 0.964 105 S CB -0.170 63.093 63.200 0.106 0.000 0.763 105 S HN 0.759 nan 8.310 nan 0.000 0.512 106 D N -1.403 119.092 120.400 0.158 0.000 2.339 106 D HA -0.046 4.581 4.640 -0.021 0.000 0.217 106 D C -0.051 176.334 176.300 0.142 0.000 1.050 106 D CA -0.121 53.892 54.000 0.021 0.000 0.856 106 D CB -0.430 40.374 40.800 0.006 0.000 0.922 106 D HN 0.374 nan 8.370 nan 0.000 0.518 107 W N 0.781 122.096 121.300 0.025 0.000 2.869 107 W HA -0.238 4.410 4.660 -0.020 0.000 0.285 107 W C 0.365 176.900 176.519 0.027 0.000 1.098 107 W CA -0.352 57.005 57.345 0.020 0.000 0.571 107 W CB -2.418 27.032 29.460 -0.017 0.000 2.131 107 W HN 0.200 nan 8.180 nan 0.000 1.367 108 R N 1.538 122.178 120.500 0.232 0.000 2.490 108 R HA 0.327 4.655 4.340 -0.021 0.000 0.278 108 R C 0.355 176.754 176.300 0.164 0.000 1.069 108 R CA -0.542 55.660 56.100 0.172 0.000 1.080 108 R CB 0.327 30.696 30.300 0.114 0.000 1.030 108 R HN -0.070 nan 8.270 nan 0.000 0.491 109 F N 3.916 123.890 119.950 0.042 0.000 2.629 109 F HA -0.056 4.458 4.527 -0.021 0.000 0.369 109 F C 0.357 176.163 175.800 0.010 0.000 1.125 109 F CA 0.166 58.176 58.000 0.018 0.000 1.330 109 F CB 0.629 39.627 39.000 -0.004 0.000 1.071 109 F HN 0.595 nan 8.300 nan 0.000 0.595 110 L N 4.339 124.873 121.223 -1.149 0.000 2.664 110 L HA 0.467 4.794 4.340 -0.021 0.000 0.198 110 L C -0.165 176.083 176.870 -1.038 0.000 1.057 110 L CA 0.736 55.093 54.840 -0.806 0.000 0.871 110 L CB -0.152 41.684 42.059 -0.372 0.000 1.364 110 L HN 0.673 nan 8.230 nan 0.000 0.483 111 R N -1.248 118.547 120.500 -1.175 0.000 2.643 111 R HA 0.607 4.935 4.340 -0.021 0.000 0.269 111 R C -1.122 174.871 176.300 -0.512 0.000 1.037 111 R CA -0.178 55.497 56.100 -0.709 0.000 0.894 111 R CB 1.919 31.910 30.300 -0.515 0.000 1.238 111 R HN 0.220 nan 8.270 nan 0.000 0.459 112 G N 1.284 109.932 108.800 -0.254 0.000 2.481 112 G HA2 0.651 4.598 3.960 -0.021 0.000 0.315 112 G HA3 0.651 4.598 3.960 -0.021 0.000 0.315 112 G C -1.655 173.015 174.900 -0.383 0.000 1.231 112 G CA -0.306 44.715 45.100 -0.131 0.000 0.968 112 G HN 0.381 nan 8.290 nan 0.000 0.482 113 Y N 0.201 120.664 120.300 0.272 0.000 2.462 113 Y HA 0.606 5.144 4.550 -0.021 0.000 0.346 113 Y C -0.123 176.026 175.900 0.414 0.000 0.976 113 Y CA -0.952 57.314 58.100 0.277 0.000 1.044 113 Y CB 2.872 41.465 38.460 0.221 0.000 1.230 113 Y HN 0.595 nan 8.280 nan 0.000 0.455 114 H N 3.390 122.739 119.070 0.464 0.000 3.188 114 H HA 0.272 4.816 4.556 -0.021 0.000 0.325 114 H C -1.805 173.825 175.328 0.503 0.000 1.033 114 H CA -0.564 55.783 56.048 0.497 0.000 1.443 114 H CB 1.664 31.680 29.762 0.423 0.000 1.968 114 H HN 0.967 nan 8.280 nan 0.000 0.449 115 Q N 3.763 123.715 119.800 0.253 0.000 2.565 115 Q HA 0.415 4.743 4.340 -0.021 0.000 0.294 115 Q C -1.932 174.283 176.000 0.358 0.000 1.005 115 Q CA -1.248 54.792 55.803 0.397 0.000 0.771 115 Q CB 3.117 32.061 28.738 0.344 0.000 1.486 115 Q HN 0.432 nan 8.270 nan 0.000 0.422 116 Y N -0.231 120.248 120.300 0.298 0.000 2.358 116 Y HA 0.653 5.191 4.550 -0.020 0.000 0.324 116 Y C -1.769 174.314 175.900 0.305 0.000 1.123 116 Y CA -0.292 57.989 58.100 0.302 0.000 1.067 116 Y CB 2.185 40.890 38.460 0.408 0.000 1.230 116 Y HN 0.963 nan 8.280 nan 0.000 0.429 117 A N 4.629 127.584 122.820 0.224 0.000 2.355 117 A HA 0.717 5.024 4.320 -0.021 0.000 0.324 117 A C -2.390 175.377 177.584 0.306 0.000 1.117 117 A CA -0.566 51.644 52.037 0.288 0.000 0.785 117 A CB 1.030 20.127 19.000 0.162 0.000 1.254 117 A HN 0.642 nan 8.150 nan 0.000 0.453 118 Y N 1.011 121.415 120.300 0.173 0.000 2.409 118 Y HA 0.378 4.915 4.550 -0.022 0.000 0.343 118 Y C -0.269 175.650 175.900 0.032 0.000 0.973 118 Y CA -1.231 56.906 58.100 0.060 0.000 1.064 118 Y CB 1.277 39.733 38.460 -0.006 0.000 1.207 118 Y HN 0.876 nan 8.280 nan 0.000 0.452 119 D N 4.342 124.427 120.400 -0.526 0.000 2.813 119 D HA -0.186 4.441 4.640 -0.021 0.000 0.218 119 D C 1.227 177.438 176.300 -0.149 0.000 1.240 119 D CA 1.914 55.694 54.000 -0.367 0.000 0.644 119 D CB -1.079 39.437 40.800 -0.473 0.000 0.966 119 D HN 1.151 nan 8.370 nan 0.000 0.398 120 G N -0.333 108.433 108.800 -0.056 0.000 2.153 120 G HA2 -0.358 3.589 3.960 -0.021 0.000 0.252 120 G HA3 -0.358 3.589 3.960 -0.021 0.000 0.252 120 G C 0.155 175.069 174.900 0.023 0.000 0.994 120 G CA 0.861 45.955 45.100 -0.010 0.000 0.698 120 G HN 0.675 nan 8.290 nan 0.000 0.521 121 K N -0.004 120.431 120.400 0.057 0.000 2.443 121 K HA 0.635 4.942 4.320 -0.021 0.000 0.251 121 K C -0.799 175.909 176.600 0.180 0.000 0.972 121 K CA -1.307 55.039 56.287 0.098 0.000 0.833 121 K CB 1.750 34.298 32.500 0.081 0.000 1.317 121 K HN -0.061 nan 8.250 nan 0.000 0.441 122 D N 0.396 120.909 120.400 0.188 0.000 2.364 122 D HA -0.068 4.560 4.640 -0.021 0.000 0.236 122 D C -0.175 176.342 176.300 0.362 0.000 1.221 122 D CA 0.464 54.617 54.000 0.255 0.000 0.891 122 D CB 0.384 41.307 40.800 0.205 0.000 1.190 122 D HN 0.640 nan 8.370 nan 0.000 0.449 123 Y N -0.090 120.367 120.300 0.263 0.000 3.012 123 Y HA 0.392 4.929 4.550 -0.020 0.000 0.236 123 Y C -0.248 175.750 175.900 0.163 0.000 1.017 123 Y CA -0.064 58.182 58.100 0.244 0.000 1.364 123 Y CB 0.782 39.436 38.460 0.324 0.000 1.491 123 Y HN 0.377 nan 8.280 nan 0.000 0.435 124 I N 0.963 121.683 120.570 0.250 0.000 2.827 124 I HA 0.673 4.830 4.170 -0.021 0.000 0.298 124 I C -1.799 174.575 176.117 0.428 0.000 1.235 124 I CA -0.965 60.415 61.300 0.133 0.000 1.021 124 I CB 2.158 40.048 38.000 -0.183 0.000 1.259 124 I HN 0.183 nan 8.210 nan 0.000 0.427 125 A N 5.892 129.009 122.820 0.495 0.000 2.549 125 A HA 0.653 4.960 4.320 -0.021 0.000 0.297 125 A C -1.933 176.021 177.584 0.617 0.000 1.061 125 A CA -0.503 51.874 52.037 0.566 0.000 0.690 125 A CB 1.775 21.003 19.000 0.380 0.000 1.287 125 A HN 0.586 nan 8.150 nan 0.000 0.402 126 L N 2.116 123.639 121.223 0.501 0.000 2.313 126 L HA 0.347 4.674 4.340 -0.021 0.000 0.282 126 L C 0.577 177.466 176.870 0.032 0.000 1.092 126 L CA 0.140 54.983 54.840 0.004 0.000 0.831 126 L CB 0.194 42.191 42.059 -0.103 0.000 1.159 126 L HN 0.723 nan 8.230 nan 0.000 0.442 127 K N 3.136 123.503 120.400 -0.054 0.000 2.285 127 K HA -0.070 4.237 4.320 -0.021 0.000 0.255 127 K C 0.953 177.546 176.600 -0.012 0.000 1.000 127 K CA 0.208 56.495 56.287 -0.001 0.000 0.887 127 K CB 0.379 32.865 32.500 -0.024 0.000 0.997 127 K HN 0.694 nan 8.250 nan 0.000 0.510 128 E N 1.221 121.430 120.200 0.016 0.000 2.204 128 E HA -0.213 4.124 4.350 -0.021 0.000 0.195 128 E C 0.833 177.424 176.600 -0.014 0.000 0.990 128 E CA 1.587 57.990 56.400 0.006 0.000 0.821 128 E CB 0.077 29.787 29.700 0.016 0.000 0.750 128 E HN 0.552 nan 8.360 nan 0.000 0.477 129 D N 0.122 120.503 120.400 -0.032 0.000 2.363 129 D HA -0.133 4.494 4.640 -0.021 0.000 0.226 129 D C 0.975 177.232 176.300 -0.071 0.000 1.020 129 D CA 0.149 54.126 54.000 -0.039 0.000 0.892 129 D CB -0.578 40.195 40.800 -0.044 0.000 0.900 129 D HN 0.319 nan 8.370 nan 0.000 0.531 130 L N -1.409 119.753 121.223 -0.103 0.000 3.781 130 L HA -0.311 4.017 4.340 -0.021 0.000 0.426 130 L C 1.076 177.814 176.870 -0.219 0.000 1.197 130 L CA 0.506 55.249 54.840 -0.162 0.000 0.907 130 L CB -1.742 40.262 42.059 -0.092 0.000 1.812 130 L HN 0.149 nan 8.230 nan 0.000 0.956 131 R N -1.324 119.030 120.500 -0.242 0.000 2.576 131 R HA 0.192 4.519 4.340 -0.021 0.000 0.237 131 R C 0.652 176.785 176.300 -0.278 0.000 0.917 131 R CA 0.745 56.712 56.100 -0.221 0.000 1.002 131 R CB 0.916 31.136 30.300 -0.133 0.000 1.428 131 R HN 0.510 nan 8.270 nan 0.000 0.603 132 S N -1.223 114.278 115.700 -0.331 0.000 2.704 132 S HA 0.588 5.046 4.470 -0.021 0.000 0.296 132 S C -1.231 173.094 174.600 -0.458 0.000 1.138 132 S CA -0.963 57.055 58.200 -0.302 0.000 0.875 132 S CB 1.376 64.522 63.200 -0.089 0.000 1.151 132 S HN 0.165 nan 8.310 nan 0.000 0.500 133 W N 0.097 121.432 121.300 0.059 0.000 2.647 133 W HA 0.626 5.273 4.660 -0.021 0.000 0.353 133 W C -0.475 176.071 176.519 0.045 0.000 1.080 133 W CA -0.609 56.783 57.345 0.078 0.000 1.208 133 W CB 1.815 31.326 29.460 0.086 0.000 1.396 133 W HN 0.558 nan 8.180 nan 0.000 0.573 134 T N 2.105 116.858 114.554 0.332 0.000 2.791 134 T HA 0.619 4.956 4.350 -0.021 0.000 0.288 134 T C -0.366 174.416 174.700 0.136 0.000 0.999 134 T CA -0.506 61.706 62.100 0.186 0.000 0.952 134 T CB 0.856 69.821 68.868 0.161 0.000 0.938 134 T HN 0.496 nan 8.240 nan 0.000 0.444 135 A N 2.124 124.963 122.820 0.032 0.000 2.290 135 A HA 0.742 5.050 4.320 -0.021 0.000 0.310 135 A C 1.373 178.924 177.584 -0.055 0.000 1.202 135 A CA -0.551 51.425 52.037 -0.103 0.000 0.837 135 A CB 0.458 19.349 19.000 -0.182 0.000 1.139 135 A HN 0.973 nan 8.150 nan 0.000 0.509 136 A N 2.025 124.810 122.820 -0.057 0.000 2.014 136 A HA 0.280 4.588 4.320 -0.021 0.000 0.218 136 A C 0.749 178.355 177.584 0.037 0.000 1.163 136 A CA 1.807 53.865 52.037 0.035 0.000 0.652 136 A CB -0.384 18.681 19.000 0.107 0.000 0.808 136 A HN 0.991 nan 8.150 nan 0.000 0.449 137 D N -4.988 115.411 120.400 -0.001 0.000 2.970 137 D HA 0.240 4.867 4.640 -0.021 0.000 0.344 137 D C 0.323 176.603 176.300 -0.034 0.000 1.365 137 D CA -0.566 53.452 54.000 0.030 0.000 0.910 137 D CB -0.293 40.586 40.800 0.131 0.000 1.445 137 D HN -0.184 nan 8.370 nan 0.000 0.532 138 M N 0.449 120.043 119.600 -0.010 0.000 2.132 138 M HA 0.245 4.713 4.480 -0.021 0.000 0.263 138 M C 1.927 178.138 176.300 -0.148 0.000 1.065 138 M CA 2.297 57.557 55.300 -0.065 0.000 1.122 138 M CB -1.204 31.376 32.600 -0.033 0.000 1.365 138 M HN 0.629 nan 8.290 nan 0.000 0.411 139 A N -0.507 122.231 122.820 -0.137 0.000 1.883 139 A HA -0.041 4.267 4.320 -0.021 0.000 0.217 139 A C 2.305 179.683 177.584 -0.343 0.000 1.186 139 A CA 2.092 53.947 52.037 -0.302 0.000 0.624 139 A CB -1.363 17.342 19.000 -0.491 0.000 0.822 139 A HN 0.544 nan 8.150 nan 0.000 0.444 140 A N -1.383 121.211 122.820 -0.377 0.000 2.070 140 A HA -0.166 4.141 4.320 -0.021 0.000 0.220 140 A C 2.024 179.288 177.584 -0.534 0.000 1.159 140 A CA 1.941 53.495 52.037 -0.805 0.000 0.656 140 A CB -0.438 17.912 19.000 -1.083 0.000 0.800 140 A HN 0.541 nan 8.150 nan 0.000 0.453 141 Q N -0.426 119.165 119.800 -0.349 0.000 2.124 141 Q HA -0.109 4.218 4.340 -0.021 0.000 0.202 141 Q C 2.082 177.922 176.000 -0.266 0.000 0.977 141 Q CA 2.228 57.881 55.803 -0.251 0.000 0.850 141 Q CB -0.604 28.036 28.738 -0.162 0.000 0.901 141 Q HN 0.677 nan 8.270 nan 0.000 0.429 142 T N -0.692 113.644 114.554 -0.363 0.000 2.708 142 T HA -0.155 4.182 4.350 -0.021 0.000 0.266 142 T C 1.741 176.204 174.700 -0.396 0.000 1.037 142 T CA 1.750 63.611 62.100 -0.399 0.000 1.146 142 T CB -0.639 67.828 68.868 -0.668 0.000 0.865 142 T HN 0.349 nan 8.240 nan 0.000 0.435 143 T N 1.871 116.126 114.554 -0.498 0.000 2.622 143 T HA -0.116 4.222 4.350 -0.021 0.000 0.266 143 T C 1.963 176.184 174.700 -0.798 0.000 1.047 143 T CA 1.430 63.088 62.100 -0.737 0.000 1.159 143 T CB -0.283 68.017 68.868 -0.947 0.000 0.863 143 T HN 0.413 nan 8.240 nan 0.000 0.422 144 K N 0.105 120.126 120.400 -0.632 0.000 2.059 144 K HA -0.290 4.017 4.320 -0.021 0.000 0.212 144 K C 2.327 178.829 176.600 -0.164 0.000 1.050 144 K CA 1.826 57.844 56.287 -0.448 0.000 0.927 144 K CB -0.305 32.053 32.500 -0.238 0.000 0.714 144 K HN 0.349 nan 8.250 nan 0.000 0.447 145 H N 1.190 120.132 119.070 -0.214 0.000 2.353 145 H HA -0.106 4.437 4.556 -0.021 0.000 0.300 145 H C 1.995 177.289 175.328 -0.057 0.000 1.090 145 H CA 2.133 58.120 56.048 -0.102 0.000 1.327 145 H CB -0.056 29.643 29.762 -0.105 0.000 1.383 145 H HN 0.196 nan 8.280 nan 0.000 0.508 146 K N -0.206 120.188 120.400 -0.010 0.000 1.987 146 K HA -0.178 4.130 4.320 -0.021 0.000 0.216 146 K C 2.103 178.844 176.600 0.235 0.000 1.051 146 K CA 2.000 58.304 56.287 0.029 0.000 0.942 146 K CB -0.556 31.914 32.500 -0.050 0.000 0.722 146 K HN 0.211 nan 8.250 nan 0.000 0.444 147 W N 1.578 122.794 121.300 -0.139 0.000 2.421 147 W HA -0.021 4.626 4.660 -0.021 0.000 0.270 147 W C 1.849 178.391 176.519 0.039 0.000 1.233 147 W CA 0.770 58.022 57.345 -0.156 0.000 1.226 147 W CB -0.577 28.563 29.460 -0.532 0.000 1.121 147 W HN 0.383 nan 8.180 nan 0.000 0.579 148 E N -0.100 120.282 120.200 0.304 0.000 2.028 148 E HA -0.091 4.247 4.350 -0.021 0.000 0.190 148 E C 2.426 179.203 176.600 0.295 0.000 0.984 148 E CA 1.395 57.978 56.400 0.305 0.000 0.800 148 E CB -0.393 29.438 29.700 0.218 0.000 0.758 148 E HN 0.041 nan 8.360 nan 0.000 0.448 149 A N 1.247 124.245 122.820 0.296 0.000 1.917 149 A HA -0.200 4.108 4.320 -0.021 0.000 0.219 149 A C 2.282 180.022 177.584 0.260 0.000 1.182 149 A CA 1.932 54.132 52.037 0.272 0.000 0.633 149 A CB -0.777 18.352 19.000 0.216 0.000 0.819 149 A HN 0.316 nan 8.150 nan 0.000 0.448 150 A N -2.120 120.830 122.820 0.217 0.000 2.239 150 A HA 0.087 4.394 4.320 -0.021 0.000 0.209 150 A C 0.782 178.484 177.584 0.196 0.000 1.171 150 A CA 0.806 52.924 52.037 0.135 0.000 0.768 150 A CB -1.003 18.055 19.000 0.097 0.000 0.790 150 A HN 0.753 nan 8.150 nan 0.000 0.478 151 H N -2.483 116.639 119.070 0.087 0.000 2.822 151 H HA -0.172 4.371 4.556 -0.021 0.000 0.295 151 H C 1.229 176.596 175.328 0.064 0.000 1.151 151 H CA 0.096 56.192 56.048 0.080 0.000 1.151 151 H CB -1.818 27.967 29.762 0.039 0.000 1.343 151 H HN 0.326 nan 8.280 nan 0.000 0.382 152 V N 0.157 120.177 119.914 0.175 0.000 2.317 152 V HA -0.391 3.717 4.120 -0.021 0.000 0.251 152 V C 2.666 178.829 176.094 0.115 0.000 1.065 152 V CA 2.298 64.627 62.300 0.049 0.000 1.049 152 V CB -0.788 30.968 31.823 -0.113 0.000 0.651 152 V HN 0.740 nan 8.190 nan 0.000 0.450 153 A N -0.436 122.523 122.820 0.232 0.000 1.877 153 A HA -0.255 4.052 4.320 -0.021 0.000 0.216 153 A C 2.061 179.616 177.584 -0.048 0.000 1.186 153 A CA 1.975 54.018 52.037 0.011 0.000 0.620 153 A CB -0.604 18.285 19.000 -0.185 0.000 0.822 153 A HN 0.550 nan 8.150 nan 0.000 0.443 154 E N -0.232 119.956 120.200 -0.019 0.000 2.113 154 E HA -0.284 4.053 4.350 -0.021 0.000 0.210 154 E C 2.200 178.790 176.600 -0.018 0.000 1.040 154 E CA 2.119 58.508 56.400 -0.019 0.000 0.847 154 E CB -0.348 29.370 29.700 0.029 0.000 0.755 154 E HN 0.630 nan 8.360 nan 0.000 0.459 155 Q N -0.407 119.386 119.800 -0.012 0.000 2.020 155 Q HA -0.064 4.264 4.340 -0.021 0.000 0.202 155 Q C 2.109 178.087 176.000 -0.037 0.000 0.982 155 Q CA 0.772 56.557 55.803 -0.030 0.000 0.838 155 Q CB -0.471 28.234 28.738 -0.056 0.000 0.899 155 Q HN 0.192 nan 8.270 nan 0.000 0.423 156 L N 0.601 121.779 121.223 -0.075 0.000 2.021 156 L HA -0.253 4.075 4.340 -0.021 0.000 0.215 156 L C 2.367 179.233 176.870 -0.006 0.000 1.074 156 L CA 2.048 56.841 54.840 -0.079 0.000 0.760 156 L CB -1.093 40.883 42.059 -0.138 0.000 0.889 156 L HN 0.336 nan 8.230 nan 0.000 0.433 157 R N -0.377 120.093 120.500 -0.050 0.000 2.073 157 R HA -0.159 4.169 4.340 -0.021 0.000 0.234 157 R C 2.274 178.533 176.300 -0.069 0.000 1.134 157 R CA 1.664 57.721 56.100 -0.071 0.000 0.952 157 R CB -0.218 30.020 30.300 -0.103 0.000 0.850 157 R HN 0.312 nan 8.270 nan 0.000 0.433 158 A N 0.062 122.859 122.820 -0.038 0.000 1.940 158 A HA -0.241 4.066 4.320 -0.021 0.000 0.219 158 A C 2.051 179.639 177.584 0.007 0.000 1.176 158 A CA 1.555 53.572 52.037 -0.032 0.000 0.631 158 A CB -0.932 18.065 19.000 -0.005 0.000 0.814 158 A HN 0.670 nan 8.150 nan 0.000 0.446 159 Y N 0.481 120.747 120.300 -0.057 0.000 2.109 159 Y HA -0.150 4.388 4.550 -0.021 0.000 0.285 159 Y C 2.023 177.928 175.900 0.007 0.000 1.131 159 Y CA 1.956 60.045 58.100 -0.017 0.000 1.121 159 Y CB -0.389 38.047 38.460 -0.040 0.000 0.987 159 Y HN 0.206 nan 8.280 nan 0.000 0.495 160 L N 0.087 121.350 121.223 0.066 0.000 2.012 160 L HA -0.227 4.100 4.340 -0.021 0.000 0.210 160 L C 2.400 179.181 176.870 -0.150 0.000 1.073 160 L CA 1.924 56.777 54.840 0.022 0.000 0.748 160 L CB -0.676 41.477 42.059 0.157 0.000 0.891 160 L HN 0.300 nan 8.230 nan 0.000 0.431 161 E N -0.357 119.627 120.200 -0.360 0.000 2.204 161 E HA -0.114 4.223 4.350 -0.021 0.000 0.194 161 E C 1.776 178.142 176.600 -0.390 0.000 0.989 161 E CA 0.912 56.870 56.400 -0.737 0.000 0.824 161 E CB 0.038 29.333 29.700 -0.674 0.000 0.756 161 E HN 0.592 nan 8.360 nan 0.000 0.477 162 G N 0.004 108.668 108.800 -0.227 0.000 2.463 162 G HA2 -0.081 3.866 3.960 -0.021 0.000 0.211 162 G HA3 -0.081 3.866 3.960 -0.021 0.000 0.211 162 G C 1.385 176.220 174.900 -0.109 0.000 1.881 162 G CA 0.479 45.498 45.100 -0.135 0.000 0.722 162 G HN 0.079 nan 8.290 nan 0.000 0.709 163 T N 0.809 115.297 114.554 -0.110 0.000 2.653 163 T HA -0.302 4.035 4.350 -0.021 0.000 0.268 163 T C 2.303 176.926 174.700 -0.128 0.000 1.035 163 T CA 1.653 63.726 62.100 -0.045 0.000 1.154 163 T CB -0.920 67.950 68.868 0.003 0.000 0.862 163 T HN 0.379 nan 8.240 nan 0.000 0.441 164 c N 1.781 120.072 118.600 -0.515 0.000 2.393 164 c HA -0.096 4.461 4.570 -0.021 0.000 0.276 164 c C 2.981 177.063 174.090 -0.014 0.000 1.215 164 c CA 1.345 57.490 56.329 -0.306 0.000 1.743 164 c CB -1.393 40.974 42.510 -0.237 0.000 2.044 164 c HN 0.563 nan 8.230 nan 0.000 0.464 165 V N -0.168 119.742 119.914 -0.006 0.000 2.667 165 V HA -0.066 4.041 4.120 -0.021 0.000 0.252 165 V C 2.103 178.185 176.094 -0.021 0.000 1.065 165 V CA 2.401 64.726 62.300 0.041 0.000 1.083 165 V CB -0.925 30.978 31.823 0.133 0.000 0.692 165 V HN 0.675 nan 8.190 nan 0.000 0.468 166 E N -0.449 119.723 120.200 -0.047 0.000 2.106 166 E HA -0.145 4.192 4.350 -0.021 0.000 0.192 166 E C 1.802 178.218 176.600 -0.306 0.000 0.984 166 E CA 1.762 58.069 56.400 -0.155 0.000 0.806 166 E CB -0.239 29.355 29.700 -0.177 0.000 0.750 166 E HN 0.795 nan 8.360 nan 0.000 0.458 167 W N 0.628 121.790 121.300 -0.230 0.000 2.453 167 W HA -0.042 4.606 4.660 -0.020 0.000 0.289 167 W C 2.106 178.207 176.519 -0.696 0.000 1.215 167 W CA 0.116 57.186 57.345 -0.458 0.000 1.297 167 W CB -0.383 28.869 29.460 -0.346 0.000 1.113 167 W HN 0.104 nan 8.180 nan 0.000 0.551 168 L N 1.256 122.375 121.223 -0.174 0.000 2.012 168 L HA -0.191 4.136 4.340 -0.021 0.000 0.210 168 L C 2.359 179.032 176.870 -0.329 0.000 1.073 168 L CA 1.941 56.681 54.840 -0.168 0.000 0.748 168 L CB -1.003 41.018 42.059 -0.063 0.000 0.891 168 L HN -0.067 nan 8.230 nan 0.000 0.431 169 R N -0.581 119.740 120.500 -0.298 0.000 2.112 169 R HA -0.239 4.089 4.340 -0.021 0.000 0.242 169 R C 2.469 178.606 176.300 -0.270 0.000 1.137 169 R CA 2.057 57.989 56.100 -0.281 0.000 0.944 169 R CB -0.628 29.647 30.300 -0.043 0.000 0.857 169 R HN 0.464 nan 8.270 nan 0.000 0.435 170 R N 0.169 120.475 120.500 -0.323 0.000 2.094 170 R HA -0.213 4.115 4.340 -0.021 0.000 0.239 170 R C 2.149 178.352 176.300 -0.161 0.000 1.137 170 R CA 1.901 57.826 56.100 -0.292 0.000 0.943 170 R CB -0.445 29.552 30.300 -0.504 0.000 0.850 170 R HN 0.202 nan 8.270 nan 0.000 0.433 171 Y N 1.089 121.267 120.300 -0.204 0.000 2.081 171 Y HA -0.242 4.296 4.550 -0.020 0.000 0.280 171 Y C 2.396 177.905 175.900 -0.651 0.000 1.163 171 Y CA 1.302 59.173 58.100 -0.381 0.000 1.135 171 Y CB -0.986 37.232 38.460 -0.403 0.000 0.970 171 Y HN 0.076 nan 8.280 nan 0.000 0.498 172 L N -0.254 120.694 121.223 -0.459 0.000 2.042 172 L HA -0.220 4.108 4.340 -0.021 0.000 0.210 172 L C 2.395 179.054 176.870 -0.351 0.000 1.076 172 L CA 1.617 56.098 54.840 -0.599 0.000 0.749 172 L CB -0.614 40.831 42.059 -1.023 0.000 0.893 172 L HN 0.210 nan 8.230 nan 0.000 0.432 173 E N 0.133 120.226 120.200 -0.179 0.000 2.031 173 E HA -0.227 4.110 4.350 -0.021 0.000 0.193 173 E C 1.952 178.515 176.600 -0.062 0.000 0.994 173 E CA 1.679 58.078 56.400 -0.003 0.000 0.800 173 E CB -0.237 29.497 29.700 0.057 0.000 0.752 173 E HN 0.593 nan 8.360 nan 0.000 0.447 174 N N -0.311 118.338 118.700 -0.086 0.000 2.223 174 N HA -0.097 4.630 4.740 -0.021 0.000 0.185 174 N C 1.621 177.078 175.510 -0.089 0.000 1.016 174 N CA 0.705 53.741 53.050 -0.023 0.000 0.863 174 N CB -0.009 38.533 38.487 0.092 0.000 0.983 174 N HN 0.069 nan 8.380 nan 0.000 0.429 175 G N 0.819 109.387 108.800 -0.386 0.000 3.233 175 G HA2 -0.053 3.895 3.960 -0.021 0.000 0.227 175 G HA3 -0.053 3.895 3.960 -0.021 0.000 0.227 175 G C 1.162 175.861 174.900 -0.334 0.000 1.175 175 G CA -0.217 44.512 45.100 -0.619 0.000 0.781 175 G HN 0.101 nan 8.290 nan 0.000 0.542 176 K N 1.245 121.541 120.400 -0.173 0.000 2.071 176 K HA -0.276 4.032 4.320 -0.021 0.000 0.217 176 K C 2.019 178.606 176.600 -0.022 0.000 1.054 176 K CA 2.254 58.505 56.287 -0.060 0.000 0.937 176 K CB -0.285 32.217 32.500 0.002 0.000 0.719 176 K HN 0.361 nan 8.250 nan 0.000 0.454 177 E N -1.295 118.902 120.200 -0.005 0.000 2.086 177 E HA -0.227 4.110 4.350 -0.021 0.000 0.200 177 E C 1.480 178.099 176.600 0.031 0.000 1.012 177 E CA 2.390 58.806 56.400 0.027 0.000 0.812 177 E CB -0.028 29.698 29.700 0.043 0.000 0.743 177 E HN 0.718 nan 8.360 nan 0.000 0.453 178 T N -1.365 113.196 114.554 0.012 0.000 3.046 178 T HA 0.115 4.453 4.350 -0.021 0.000 0.242 178 T C 1.940 176.638 174.700 -0.003 0.000 1.018 178 T CA 0.085 62.194 62.100 0.015 0.000 1.131 178 T CB -0.201 68.710 68.868 0.072 0.000 0.904 178 T HN 0.053 nan 8.240 nan 0.000 0.459 179 L N 1.345 122.535 121.223 -0.054 0.000 2.240 179 L HA 0.072 4.400 4.340 -0.021 0.000 0.211 179 L C 2.307 179.280 176.870 0.171 0.000 1.106 179 L CA 0.983 55.831 54.840 0.013 0.000 0.793 179 L CB -0.481 41.442 42.059 -0.226 0.000 0.927 179 L HN 0.437 nan 8.230 nan 0.000 0.446 180 Q N 0.658 120.528 119.800 0.117 0.000 2.172 180 Q HA 0.141 4.469 4.340 -0.021 0.000 0.217 180 Q C 0.190 176.314 176.000 0.206 0.000 0.832 180 Q CA -0.390 55.536 55.803 0.205 0.000 1.010 180 Q CB 0.133 28.974 28.738 0.171 0.000 1.133 180 Q HN 0.439 nan 8.270 nan 0.000 0.489 181 R N 1.138 121.759 120.500 0.201 0.000 2.694 181 R HA 0.333 4.660 4.340 -0.021 0.000 0.268 181 R C -0.286 176.198 176.300 0.306 0.000 1.061 181 R CA 0.282 56.506 56.100 0.206 0.000 1.133 181 R CB 0.279 30.675 30.300 0.161 0.000 1.020 181 R HN -0.009 nan 8.270 nan 0.000 0.475 182 T N -0.859 113.853 114.554 0.262 0.000 2.879 182 T HA 0.275 4.612 4.350 -0.021 0.000 0.290 182 T C -1.088 173.785 174.700 0.288 0.000 0.993 182 T CA -1.121 61.163 62.100 0.308 0.000 0.975 182 T CB 1.475 70.480 68.868 0.229 0.000 0.981 182 T HN 0.543 nan 8.240 nan 0.000 0.439 183 D N 3.050 123.661 120.400 0.352 0.000 2.396 183 D HA 0.505 5.132 4.640 -0.021 0.000 0.225 183 D C 0.598 177.011 176.300 0.189 0.000 1.121 183 D CA -0.134 54.022 54.000 0.259 0.000 0.853 183 D CB 1.319 42.285 40.800 0.276 0.000 1.043 183 D HN 0.939 nan 8.370 nan 0.000 0.500 184 A N 4.127 127.024 122.820 0.128 0.000 2.520 184 A HA 0.306 4.613 4.320 -0.021 0.000 0.235 184 A C -2.137 175.447 177.584 -0.001 0.000 1.065 184 A CA -0.685 51.374 52.037 0.038 0.000 0.764 184 A CB -0.195 18.846 19.000 0.067 0.000 1.002 184 A HN 0.283 nan 8.150 nan 0.000 0.502 185 P HA 0.253 nan 4.420 nan 0.000 0.275 185 P C -0.824 176.521 177.300 0.075 0.000 1.227 185 P CA -0.119 62.985 63.100 0.007 0.000 0.781 185 P CB 0.506 32.089 31.700 -0.196 0.000 0.906 186 K N 1.472 121.959 120.400 0.145 0.000 2.297 186 K HA 0.437 4.745 4.320 -0.021 0.000 0.286 186 K C 0.306 177.026 176.600 0.200 0.000 1.053 186 K CA -0.224 56.144 56.287 0.133 0.000 0.940 186 K CB 0.339 32.906 32.500 0.111 0.000 1.019 186 K HN 0.481 nan 8.250 nan 0.000 0.475 187 T N 0.600 115.265 114.554 0.185 0.000 2.863 187 T HA 0.604 4.942 4.350 -0.021 0.000 0.285 187 T C -0.723 174.171 174.700 0.323 0.000 1.009 187 T CA -1.001 61.241 62.100 0.237 0.000 0.989 187 T CB 0.955 69.889 68.868 0.110 0.000 1.004 187 T HN 0.881 nan 8.240 nan 0.000 0.455 188 H N 0.585 119.764 119.070 0.183 0.000 2.981 188 H HA 0.721 5.265 4.556 -0.021 0.000 0.327 188 H C -1.434 174.070 175.328 0.295 0.000 1.342 188 H CA -1.390 54.766 56.048 0.181 0.000 1.123 188 H CB 1.802 31.636 29.762 0.121 0.000 1.851 188 H HN 0.772 nan 8.280 nan 0.000 0.531 189 M N 2.333 122.068 119.600 0.225 0.000 2.395 189 M HA 0.439 4.907 4.480 -0.021 0.000 0.307 189 M C -1.199 175.297 176.300 0.327 0.000 1.091 189 M CA -0.492 54.965 55.300 0.262 0.000 0.919 189 M CB 2.294 35.102 32.600 0.346 0.000 1.662 189 M HN 0.998 nan 8.290 nan 0.000 0.440 190 T N -0.018 114.670 114.554 0.224 0.000 2.949 190 T HA 0.593 4.930 4.350 -0.021 0.000 0.287 190 T C -1.151 173.414 174.700 -0.226 0.000 1.034 190 T CA -0.601 61.542 62.100 0.073 0.000 1.018 190 T CB 1.511 70.440 68.868 0.102 0.000 1.135 190 T HN 0.850 nan 8.240 nan 0.000 0.532 191 H N 0.164 118.803 119.070 -0.719 0.000 2.934 191 H HA 0.441 4.984 4.556 -0.021 0.000 0.340 191 H C -1.347 173.465 175.328 -0.860 0.000 1.008 191 H CA -0.719 54.790 56.048 -0.897 0.000 1.317 191 H CB 1.023 29.816 29.762 -1.614 0.000 1.670 191 H HN 0.742 nan 8.280 nan 0.000 0.516 192 H N 3.563 122.262 119.070 -0.620 0.000 2.658 192 H HA 0.406 4.949 4.556 -0.021 0.000 0.337 192 H C -0.575 174.453 175.328 -0.500 0.000 1.009 192 H CA -0.526 55.272 56.048 -0.416 0.000 1.231 192 H CB 1.750 31.370 29.762 -0.236 0.000 1.508 192 H HN 0.784 nan 8.280 nan 0.000 0.517 193 A N 3.665 126.344 122.820 -0.234 0.000 2.444 193 A HA 0.149 4.456 4.320 -0.021 0.000 0.287 193 A C 1.303 178.819 177.584 -0.113 0.000 1.195 193 A CA -0.285 51.648 52.037 -0.174 0.000 0.858 193 A CB -0.208 18.765 19.000 -0.046 0.000 1.117 193 A HN 0.609 nan 8.150 nan 0.000 0.521 194 V N 2.613 122.446 119.914 -0.135 0.000 2.515 194 V HA -0.079 4.028 4.120 -0.021 0.000 0.250 194 V C 1.323 177.370 176.094 -0.078 0.000 1.058 194 V CA 2.183 64.423 62.300 -0.101 0.000 1.064 194 V CB -0.899 30.858 31.823 -0.110 0.000 0.675 194 V HN 1.116 nan 8.190 nan 0.000 0.461 195 S N -3.139 112.511 115.700 -0.084 0.000 2.694 195 S HA 0.248 4.705 4.470 -0.021 0.000 0.273 195 S C 0.143 174.659 174.600 -0.140 0.000 1.180 195 S CA -0.294 57.846 58.200 -0.100 0.000 0.864 195 S CB 0.943 64.092 63.200 -0.085 0.000 1.198 195 S HN -0.010 nan 8.310 nan 0.000 0.499 196 D N 0.455 120.703 120.400 -0.252 0.000 2.190 196 D HA -0.071 4.557 4.640 -0.021 0.000 0.200 196 D C 1.339 177.483 176.300 -0.260 0.000 0.992 196 D CA 1.924 55.728 54.000 -0.327 0.000 0.854 196 D CB -0.289 40.148 40.800 -0.604 0.000 0.936 196 D HN 0.715 nan 8.370 nan 0.000 0.462 197 H N -1.395 117.665 119.070 -0.017 0.000 2.729 197 H HA 0.331 4.875 4.556 -0.021 0.000 0.263 197 H C 0.300 175.609 175.328 -0.032 0.000 0.961 197 H CA -0.016 56.022 56.048 -0.017 0.000 1.217 197 H CB 1.021 30.774 29.762 -0.015 0.000 1.447 197 H HN -0.022 nan 8.280 nan 0.000 0.496 198 E N 0.523 120.742 120.200 0.033 0.000 2.369 198 E HA 0.733 5.070 4.350 -0.021 0.000 0.270 198 E C -1.158 175.374 176.600 -0.114 0.000 0.909 198 E CA -1.099 55.278 56.400 -0.038 0.000 0.775 198 E CB 2.891 32.564 29.700 -0.044 0.000 1.270 198 E HN 0.186 nan 8.360 nan 0.000 0.445 199 A N 1.021 123.728 122.820 -0.189 0.000 2.520 199 A HA 0.551 4.858 4.320 -0.021 0.000 0.298 199 A C -0.801 176.558 177.584 -0.374 0.000 1.051 199 A CA -0.701 51.142 52.037 -0.323 0.000 0.690 199 A CB 1.707 20.435 19.000 -0.453 0.000 1.281 199 A HN 0.418 nan 8.150 nan 0.000 0.402 200 T N 2.377 116.706 114.554 -0.375 0.000 2.817 200 T HA 0.524 4.861 4.350 -0.021 0.000 0.293 200 T C -0.244 174.227 174.700 -0.383 0.000 0.964 200 T CA 0.074 61.977 62.100 -0.329 0.000 1.085 200 T CB 0.234 68.981 68.868 -0.202 0.000 0.921 200 T HN 0.417 nan 8.240 nan 0.000 0.502 201 L N 3.723 124.718 121.223 -0.379 0.000 2.280 201 L HA 0.534 4.861 4.340 -0.021 0.000 0.287 201 L C 0.386 177.230 176.870 -0.043 0.000 1.023 201 L CA -0.633 54.055 54.840 -0.254 0.000 0.819 201 L CB 1.267 43.134 42.059 -0.320 0.000 1.212 201 L HN 0.420 nan 8.230 nan 0.000 0.420 202 R N 2.793 123.327 120.500 0.056 0.000 2.437 202 R HA 0.461 4.788 4.340 -0.021 0.000 0.310 202 R C -1.342 175.025 176.300 0.112 0.000 0.955 202 R CA -0.424 55.713 56.100 0.061 0.000 0.851 202 R CB 1.709 31.892 30.300 -0.195 0.000 1.161 202 R HN 0.643 nan 8.270 nan 0.000 0.446 203 c N 6.317 124.987 118.600 0.117 0.000 2.281 203 c HA 0.566 5.123 4.570 -0.021 0.000 0.325 203 c C -1.081 172.945 174.090 -0.107 0.000 1.282 203 c CA -0.610 55.721 56.329 0.005 0.000 1.640 203 c CB -0.419 41.972 42.510 -0.198 0.000 2.288 203 c HN 0.884 nan 8.230 nan 0.000 0.507 204 W N 3.778 125.048 121.300 -0.049 0.000 2.627 204 W HA 0.643 5.291 4.660 -0.021 0.000 0.339 204 W C -0.142 176.429 176.519 0.087 0.000 1.058 204 W CA -0.495 56.868 57.345 0.030 0.000 1.223 204 W CB 1.638 30.998 29.460 -0.167 0.000 1.389 204 W HN 0.848 nan 8.180 nan 0.000 0.541 205 A N 4.023 127.120 122.820 0.463 0.000 2.569 205 A HA 0.700 5.007 4.320 -0.021 0.000 0.282 205 A C -1.370 176.553 177.584 0.566 0.000 1.165 205 A CA -0.526 51.702 52.037 0.318 0.000 0.747 205 A CB 0.130 19.138 19.000 0.013 0.000 1.215 205 A HN 0.632 nan 8.150 nan 0.000 0.431 206 L N 0.792 122.315 121.223 0.500 0.000 2.334 206 L HA 0.660 4.988 4.340 -0.021 0.000 0.270 206 L C 1.136 178.235 176.870 0.382 0.000 1.018 206 L CA -0.915 54.191 54.840 0.444 0.000 0.811 206 L CB 1.664 43.901 42.059 0.297 0.000 1.271 206 L HN 0.777 nan 8.230 nan 0.000 0.443 207 S N 1.213 117.042 115.700 0.216 0.000 3.628 207 S HA -0.202 4.255 4.470 -0.021 0.000 0.373 207 S C -0.425 174.298 174.600 0.204 0.000 0.968 207 S CA 0.548 58.825 58.200 0.128 0.000 1.215 207 S CB -1.221 62.042 63.200 0.106 0.000 0.912 207 S HN 0.506 nan 8.310 nan 0.000 0.495 208 F N -0.362 119.686 119.950 0.163 0.000 2.556 208 F HA 0.869 5.384 4.527 -0.020 0.000 0.327 208 F C -0.647 175.372 175.800 0.365 0.000 1.059 208 F CA -1.471 56.587 58.000 0.096 0.000 0.953 208 F CB 0.895 39.757 39.000 -0.230 0.000 1.227 208 F HN 0.116 nan 8.300 nan 0.000 0.478 209 Y N 1.875 122.412 120.300 0.395 0.000 2.436 209 Y HA 0.519 5.057 4.550 -0.020 0.000 0.327 209 Y C -3.066 173.116 175.900 0.470 0.000 1.138 209 Y CA -2.412 55.929 58.100 0.402 0.000 1.042 209 Y CB 2.310 40.949 38.460 0.297 0.000 1.302 209 Y HN 0.431 nan 8.280 nan 0.000 0.439 210 P HA 0.282 nan 4.420 nan 0.000 0.286 210 P C -0.181 177.015 177.300 -0.173 0.000 1.293 210 P CA 0.433 63.038 63.100 -0.824 0.000 0.770 210 P CB 0.797 32.079 31.700 -0.697 0.000 1.206 211 A N -0.936 121.578 122.820 -0.510 0.000 2.119 211 A HA -0.062 4.245 4.320 -0.021 0.000 0.216 211 A C 1.005 178.551 177.584 -0.064 0.000 1.152 211 A CA 0.786 52.488 52.037 -0.558 0.000 0.708 211 A CB -1.117 17.181 19.000 -1.170 0.000 0.805 211 A HN 0.567 nan 8.150 nan 0.000 0.460 212 E N 0.348 120.466 120.200 -0.137 0.000 2.383 212 E HA 0.387 4.724 4.350 -0.021 0.000 0.257 212 E C -0.573 175.988 176.600 -0.066 0.000 1.079 212 E CA 0.359 56.687 56.400 -0.121 0.000 0.934 212 E CB -0.207 29.374 29.700 -0.198 0.000 0.978 212 E HN 0.433 nan 8.360 nan 0.000 0.462 213 I N 3.273 123.831 120.570 -0.021 0.000 3.006 213 I HA 0.430 4.587 4.170 -0.021 0.000 0.306 213 I C -1.233 174.835 176.117 -0.083 0.000 1.250 213 I CA -0.561 60.701 61.300 -0.063 0.000 0.996 213 I CB 2.437 40.313 38.000 -0.206 0.000 1.261 213 I HN 0.451 nan 8.210 nan 0.000 0.442 214 T N 6.414 120.911 114.554 -0.095 0.000 2.881 214 T HA 0.542 4.879 4.350 -0.021 0.000 0.291 214 T C -0.823 173.820 174.700 -0.095 0.000 0.990 214 T CA -0.421 61.631 62.100 -0.080 0.000 0.976 214 T CB 1.116 69.946 68.868 -0.062 0.000 0.970 214 T HN 0.253 nan 8.240 nan 0.000 0.438 215 L N 3.980 125.143 121.223 -0.100 0.000 2.325 215 L HA 0.697 5.025 4.340 -0.021 0.000 0.281 215 L C 0.188 176.986 176.870 -0.121 0.000 1.004 215 L CA -0.806 53.951 54.840 -0.139 0.000 0.823 215 L CB 1.660 43.622 42.059 -0.161 0.000 1.236 215 L HN 0.732 nan 8.230 nan 0.000 0.415 216 T N -2.255 112.216 114.554 -0.139 0.000 2.900 216 T HA 0.534 4.872 4.350 -0.021 0.000 0.295 216 T C -1.050 173.583 174.700 -0.111 0.000 1.044 216 T CA -0.772 61.300 62.100 -0.046 0.000 0.995 216 T CB 1.509 70.381 68.868 0.006 0.000 1.072 216 T HN 0.330 nan 8.240 nan 0.000 0.473 217 W N 0.945 122.323 121.300 0.130 0.000 2.512 217 W HA 0.589 5.236 4.660 -0.021 0.000 0.335 217 W C 0.356 176.992 176.519 0.194 0.000 1.088 217 W CA -0.538 56.916 57.345 0.182 0.000 1.236 217 W CB 1.438 30.994 29.460 0.158 0.000 1.307 217 W HN 0.554 nan 8.180 nan 0.000 0.567 218 Q N 2.601 122.740 119.800 0.565 0.000 2.397 218 Q HA 0.472 4.799 4.340 -0.021 0.000 0.275 218 Q C -0.817 175.344 176.000 0.270 0.000 1.090 218 Q CA -1.288 54.717 55.803 0.337 0.000 0.809 218 Q CB 3.126 32.027 28.738 0.271 0.000 1.362 218 Q HN 0.323 nan 8.270 nan 0.000 0.431 219 R N 2.053 122.588 120.500 0.058 0.000 2.513 219 R HA 0.153 4.481 4.340 -0.021 0.000 0.301 219 R C -1.050 175.178 176.300 -0.120 0.000 0.968 219 R CA -0.096 55.879 56.100 -0.209 0.000 0.872 219 R CB 0.873 30.838 30.300 -0.558 0.000 1.177 219 R HN 0.763 nan 8.270 nan 0.000 0.444 220 D N 3.347 123.681 120.400 -0.110 0.000 2.737 220 D HA -0.202 4.426 4.640 -0.021 0.000 0.233 220 D C 0.635 176.933 176.300 -0.004 0.000 1.155 220 D CA 1.831 55.805 54.000 -0.043 0.000 0.667 220 D CB -0.869 39.898 40.800 -0.056 0.000 1.060 220 D HN 1.075 nan 8.370 nan 0.000 0.427 221 G N 0.210 109.029 108.800 0.032 0.000 2.160 221 G HA2 -0.311 3.637 3.960 -0.021 0.000 0.251 221 G HA3 -0.311 3.637 3.960 -0.021 0.000 0.251 221 G C -0.028 174.873 174.900 0.002 0.000 1.008 221 G CA 0.697 45.816 45.100 0.031 0.000 0.724 221 G HN 0.665 nan 8.290 nan 0.000 0.514 222 E N 0.319 120.523 120.200 0.006 0.000 2.234 222 E HA 0.486 4.823 4.350 -0.021 0.000 0.266 222 E C -1.243 175.373 176.600 0.026 0.000 0.877 222 E CA -1.230 55.171 56.400 0.001 0.000 0.758 222 E CB 1.771 31.468 29.700 -0.005 0.000 1.170 222 E HN -0.040 nan 8.360 nan 0.000 0.415 223 D N 2.343 122.753 120.400 0.018 0.000 2.662 223 D HA -0.103 4.524 4.640 -0.021 0.000 0.233 223 D C -0.610 175.738 176.300 0.080 0.000 1.129 223 D CA 0.967 54.994 54.000 0.046 0.000 0.851 223 D CB 0.581 41.393 40.800 0.020 0.000 1.152 223 D HN 0.421 nan 8.370 nan 0.000 0.507 224 Q N 2.055 121.943 119.800 0.146 0.000 2.357 224 Q HA 0.325 4.653 4.340 -0.021 0.000 0.266 224 Q C 0.004 176.106 176.000 0.170 0.000 1.021 224 Q CA -0.404 55.497 55.803 0.164 0.000 0.784 224 Q CB 1.503 30.382 28.738 0.234 0.000 1.243 224 Q HN 0.281 nan 8.270 nan 0.000 0.465 225 T N 2.079 116.697 114.554 0.107 0.000 3.046 225 T HA 0.153 4.491 4.350 -0.021 0.000 0.242 225 T C -0.044 174.690 174.700 0.056 0.000 1.018 225 T CA 0.205 62.356 62.100 0.085 0.000 1.131 225 T CB 0.196 69.099 68.868 0.057 0.000 0.904 225 T HN 0.644 nan 8.240 nan 0.000 0.459 226 Q N 1.628 121.453 119.800 0.043 0.000 2.369 226 Q HA -0.016 4.312 4.340 -0.021 0.000 0.295 226 Q C -0.473 175.524 176.000 -0.006 0.000 1.075 226 Q CA 0.462 56.276 55.803 0.019 0.000 0.941 226 Q CB 0.283 29.034 28.738 0.022 0.000 1.260 226 Q HN 0.322 nan 8.270 nan 0.000 0.417 227 D N 1.459 121.844 120.400 -0.025 0.000 2.689 227 D HA -0.153 4.475 4.640 -0.021 0.000 0.237 227 D C -1.051 175.187 176.300 -0.102 0.000 1.148 227 D CA 1.106 55.066 54.000 -0.065 0.000 0.656 227 D CB -1.179 39.569 40.800 -0.088 0.000 1.050 227 D HN 0.361 nan 8.370 nan 0.000 0.426 228 T N 0.784 115.309 114.554 -0.048 0.000 2.840 228 T HA 0.340 4.678 4.350 -0.021 0.000 0.287 228 T C -0.119 174.594 174.700 0.020 0.000 0.991 228 T CA -0.515 61.571 62.100 -0.023 0.000 0.964 228 T CB 2.473 71.376 68.868 0.058 0.000 0.954 228 T HN 0.020 nan 8.240 nan 0.000 0.438 229 E N 2.555 122.789 120.200 0.056 0.000 2.191 229 E HA 0.666 5.004 4.350 -0.021 0.000 0.274 229 E C -1.286 175.325 176.600 0.018 0.000 0.948 229 E CA -0.805 55.626 56.400 0.051 0.000 0.802 229 E CB 1.481 31.267 29.700 0.143 0.000 1.137 229 E HN 0.461 nan 8.360 nan 0.000 0.397 230 L N 4.240 125.380 121.223 -0.138 0.000 2.516 230 L HA 0.428 4.755 4.340 -0.021 0.000 0.267 230 L C -1.208 175.413 176.870 -0.414 0.000 0.957 230 L CA -0.793 53.899 54.840 -0.246 0.000 0.860 230 L CB 1.534 43.541 42.059 -0.088 0.000 1.265 230 L HN 0.360 nan 8.230 nan 0.000 0.403 231 V N 0.738 120.211 119.914 -0.734 0.000 2.863 231 V HA 0.513 4.620 4.120 -0.021 0.000 0.307 231 V C 0.370 176.258 176.094 -0.343 0.000 1.061 231 V CA -0.706 61.218 62.300 -0.626 0.000 1.024 231 V CB 1.345 32.579 31.823 -0.981 0.000 1.049 231 V HN 0.897 nan 8.190 nan 0.000 0.471 232 E N 1.468 121.541 120.200 -0.210 0.000 2.502 232 E HA 0.068 4.405 4.350 -0.021 0.000 0.261 232 E C 0.063 176.632 176.600 -0.052 0.000 0.974 232 E CA 0.205 56.544 56.400 -0.103 0.000 0.936 232 E CB 0.476 30.139 29.700 -0.063 0.000 0.926 232 E HN 0.870 nan 8.360 nan 0.000 0.459 233 T N 4.611 119.174 114.554 0.015 0.000 2.934 233 T HA 0.028 4.365 4.350 -0.021 0.000 0.306 233 T C 0.401 175.200 174.700 0.166 0.000 1.042 233 T CA 0.310 62.488 62.100 0.130 0.000 1.145 233 T CB 0.153 69.109 68.868 0.146 0.000 0.982 233 T HN 0.420 nan 8.240 nan 0.000 0.544 234 R N 2.781 123.418 120.500 0.229 0.000 2.807 234 R HA 0.597 4.925 4.340 -0.021 0.000 0.276 234 R C -3.298 173.104 176.300 0.170 0.000 0.979 234 R CA -2.568 53.646 56.100 0.189 0.000 0.928 234 R CB 1.368 31.744 30.300 0.128 0.000 1.191 234 R HN 0.264 nan 8.270 nan 0.000 0.471 235 P HA 0.121 nan 4.420 nan 0.000 0.281 235 P C 0.042 177.200 177.300 -0.236 0.000 1.252 235 P CA -0.205 62.687 63.100 -0.346 0.000 0.778 235 P CB 1.641 33.191 31.700 -0.251 0.000 0.895 236 A N 3.480 126.107 122.820 -0.321 0.000 1.969 236 A HA 0.199 4.506 4.320 -0.021 0.000 0.218 236 A C 1.692 179.191 177.584 -0.141 0.000 1.169 236 A CA 1.650 53.590 52.037 -0.161 0.000 0.635 236 A CB -1.435 17.474 19.000 -0.153 0.000 0.810 236 A HN 0.707 nan 8.150 nan 0.000 0.445 237 G N -0.480 108.199 108.800 -0.202 0.000 2.176 237 G HA2 -0.217 3.730 3.960 -0.021 0.000 0.232 237 G HA3 -0.217 3.730 3.960 -0.021 0.000 0.232 237 G C 0.091 174.917 174.900 -0.124 0.000 0.986 237 G CA 0.762 45.778 45.100 -0.141 0.000 0.643 237 G HN 0.960 nan 8.290 nan 0.000 0.522 238 D N -0.757 119.557 120.400 -0.143 0.000 2.720 238 D HA 0.458 5.085 4.640 -0.021 0.000 0.285 238 D C 1.507 177.732 176.300 -0.126 0.000 1.359 238 D CA 0.308 54.244 54.000 -0.108 0.000 0.818 238 D CB -0.249 40.505 40.800 -0.077 0.000 1.108 238 D HN 1.472 nan 8.370 nan 0.000 0.474 239 G N 0.305 108.997 108.800 -0.180 0.000 2.241 239 G HA2 -0.297 3.650 3.960 -0.021 0.000 0.244 239 G HA3 -0.297 3.650 3.960 -0.021 0.000 0.244 239 G C 0.597 175.381 174.900 -0.193 0.000 0.998 239 G CA 0.595 45.593 45.100 -0.170 0.000 0.621 239 G HN 0.845 nan 8.290 nan 0.000 0.519 240 T N -1.549 112.863 114.554 -0.237 0.000 2.893 240 T HA 0.820 5.157 4.350 -0.021 0.000 0.279 240 T C -0.213 174.150 174.700 -0.562 0.000 0.991 240 T CA -0.649 61.364 62.100 -0.144 0.000 0.950 240 T CB 2.122 70.974 68.868 -0.026 0.000 1.223 240 T HN 0.500 nan 8.240 nan 0.000 0.585 241 F N -0.392 119.307 119.950 -0.418 0.000 2.629 241 F HA 0.569 5.084 4.527 -0.020 0.000 0.316 241 F C -0.067 175.327 175.800 -0.676 0.000 1.081 241 F CA -0.987 56.650 58.000 -0.606 0.000 0.954 241 F CB 2.332 40.858 39.000 -0.791 0.000 1.337 241 F HN 0.589 nan 8.300 nan 0.000 0.474 242 Q N 1.095 120.918 119.800 0.037 0.000 2.397 242 Q HA 0.704 5.031 4.340 -0.021 0.000 0.275 242 Q C -1.466 174.840 176.000 0.510 0.000 1.090 242 Q CA -1.289 54.753 55.803 0.399 0.000 0.809 242 Q CB 3.709 32.670 28.738 0.373 0.000 1.362 242 Q HN 0.581 nan 8.270 nan 0.000 0.431 243 K N 1.283 122.022 120.400 0.566 0.000 2.536 243 K HA 0.604 4.911 4.320 -0.021 0.000 0.269 243 K C -1.910 174.805 176.600 0.192 0.000 0.965 243 K CA -0.646 55.794 56.287 0.255 0.000 0.860 243 K CB 2.076 34.690 32.500 0.191 0.000 1.423 243 K HN 0.742 nan 8.250 nan 0.000 0.438 244 W N 0.731 121.941 121.300 -0.149 0.000 3.083 244 W HA 0.824 5.471 4.660 -0.022 0.000 0.333 244 W C -1.850 174.532 176.519 -0.230 0.000 1.217 244 W CA -1.173 55.940 57.345 -0.386 0.000 1.170 244 W CB 1.123 29.951 29.460 -1.054 0.000 1.437 244 W HN 0.690 nan 8.180 nan 0.000 0.557 245 A N 1.385 124.344 122.820 0.231 0.000 2.371 245 A HA 0.888 5.195 4.320 -0.021 0.000 0.311 245 A C -1.254 176.727 177.584 0.661 0.000 1.068 245 A CA -0.556 51.703 52.037 0.370 0.000 0.744 245 A CB 1.324 20.457 19.000 0.222 0.000 1.239 245 A HN 1.262 nan 8.150 nan 0.000 0.435 246 A N 1.350 124.520 122.820 0.583 0.000 2.401 246 A HA 0.804 5.111 4.320 -0.021 0.000 0.310 246 A C -0.499 176.982 177.584 -0.173 0.000 1.075 246 A CA -0.457 51.733 52.037 0.255 0.000 0.746 246 A CB 1.359 20.448 19.000 0.149 0.000 1.277 246 A HN 1.886 nan 8.150 nan 0.000 0.425 247 V N 0.208 119.700 119.914 -0.703 0.000 2.715 247 V HA 0.809 4.917 4.120 -0.021 0.000 0.310 247 V C 0.102 175.856 176.094 -0.567 0.000 1.054 247 V CA -0.906 60.936 62.300 -0.764 0.000 0.928 247 V CB 1.107 32.205 31.823 -1.208 0.000 1.007 247 V HN 1.172 nan 8.190 nan 0.000 0.437 248 V N 4.954 124.625 119.914 -0.406 0.000 2.481 248 V HA 0.862 4.969 4.120 -0.021 0.000 0.286 248 V C -0.198 175.666 176.094 -0.384 0.000 1.042 248 V CA 0.049 62.145 62.300 -0.339 0.000 0.928 248 V CB 1.597 33.296 31.823 -0.206 0.000 0.986 248 V HN 1.456 nan 8.190 nan 0.000 0.462 249 V N 3.857 123.546 119.914 -0.376 0.000 2.925 249 V HA 0.762 4.869 4.120 -0.021 0.000 0.311 249 V C -2.911 173.101 176.094 -0.136 0.000 1.104 249 V CA -2.622 59.469 62.300 -0.347 0.000 0.954 249 V CB 1.726 33.160 31.823 -0.650 0.000 1.022 249 V HN 0.765 nan 8.190 nan 0.000 0.427 250 P HA 0.188 nan 4.420 nan 0.000 0.268 250 P C 0.184 177.506 177.300 0.037 0.000 1.204 250 P CA 0.337 63.451 63.100 0.023 0.000 0.768 250 P CB 0.452 32.186 31.700 0.057 0.000 0.842 251 S N 2.189 117.915 115.700 0.043 0.000 2.558 251 S HA 0.328 4.785 4.470 -0.021 0.000 0.288 251 S C 1.397 176.048 174.600 0.084 0.000 1.318 251 S CA 0.386 58.621 58.200 0.060 0.000 1.056 251 S CB -0.419 62.814 63.200 0.055 0.000 0.853 251 S HN 0.978 nan 8.310 nan 0.000 0.505 252 G N 2.248 111.109 108.800 0.102 0.000 2.199 252 G HA2 -0.244 3.703 3.960 -0.021 0.000 0.254 252 G HA3 -0.244 3.703 3.960 -0.021 0.000 0.254 252 G C 0.571 175.545 174.900 0.123 0.000 0.982 252 G CA 0.447 45.610 45.100 0.106 0.000 0.632 252 G HN 0.742 nan 8.290 nan 0.000 0.529 253 Q N -0.340 119.548 119.800 0.147 0.000 2.247 253 Q HA 0.236 4.563 4.340 -0.021 0.000 0.211 253 Q C 1.775 177.953 176.000 0.297 0.000 0.861 253 Q CA 0.476 56.398 55.803 0.198 0.000 0.949 253 Q CB 0.380 29.254 28.738 0.227 0.000 1.115 253 Q HN 0.616 nan 8.270 nan 0.000 0.507 254 E N 1.272 121.624 120.200 0.253 0.000 2.114 254 E HA -0.235 4.102 4.350 -0.021 0.000 0.199 254 E C 1.763 178.596 176.600 0.388 0.000 1.008 254 E CA 1.198 57.776 56.400 0.296 0.000 0.810 254 E CB 0.048 29.910 29.700 0.270 0.000 0.739 254 E HN 0.158 nan 8.360 nan 0.000 0.456 255 Q N 0.140 120.119 119.800 0.299 0.000 2.364 255 Q HA -0.092 4.236 4.340 -0.021 0.000 0.209 255 Q C 1.807 177.924 176.000 0.195 0.000 0.977 255 Q CA 1.059 57.002 55.803 0.233 0.000 0.885 255 Q CB -0.134 28.695 28.738 0.151 0.000 0.941 255 Q HN 0.331 nan 8.270 nan 0.000 0.464 256 R N -1.008 119.599 120.500 0.178 0.000 2.148 256 R HA -0.039 4.288 4.340 -0.021 0.000 0.223 256 R C 0.067 176.331 176.300 -0.060 0.000 1.088 256 R CA 0.466 56.559 56.100 -0.011 0.000 0.985 256 R CB 0.123 30.307 30.300 -0.193 0.000 0.880 256 R HN 0.183 nan 8.270 nan 0.000 0.451 257 Y N 0.318 120.721 120.300 0.171 0.000 2.334 257 Y HA 0.248 4.786 4.550 -0.021 0.000 0.328 257 Y C 0.510 176.610 175.900 0.333 0.000 1.130 257 Y CA -0.639 57.615 58.100 0.257 0.000 1.163 257 Y CB 1.765 40.349 38.460 0.207 0.000 1.207 257 Y HN -0.114 nan 8.280 nan 0.000 0.471 258 T N -1.108 113.754 114.554 0.513 0.000 2.912 258 T HA 0.474 4.811 4.350 -0.021 0.000 0.299 258 T C -1.138 173.609 174.700 0.079 0.000 1.052 258 T CA -0.867 61.381 62.100 0.248 0.000 0.996 258 T CB 1.105 70.039 68.868 0.110 0.000 1.070 258 T HN 0.796 nan 8.240 nan 0.000 0.465 259 c N 3.375 121.759 118.600 -0.360 0.000 2.376 259 c HA 0.669 5.226 4.570 -0.021 0.000 0.335 259 c C -0.583 173.091 174.090 -0.693 0.000 1.229 259 c CA -0.304 55.571 56.329 -0.757 0.000 1.867 259 c CB -0.354 41.507 42.510 -1.081 0.000 2.319 259 c HN 1.003 nan 8.230 nan 0.000 0.515 260 H N 3.918 122.805 119.070 -0.305 0.000 2.547 260 H HA 0.515 5.058 4.556 -0.021 0.000 0.342 260 H C -0.916 174.308 175.328 -0.172 0.000 1.048 260 H CA -0.250 55.696 56.048 -0.169 0.000 1.204 260 H CB 1.866 31.564 29.762 -0.106 0.000 1.493 260 H HN 0.498 nan 8.280 nan 0.000 0.511 261 V N 4.797 124.683 119.914 -0.047 0.000 2.448 261 V HA 0.241 4.348 4.120 -0.021 0.000 0.295 261 V C -0.247 175.829 176.094 -0.030 0.000 1.025 261 V CA -0.767 61.489 62.300 -0.074 0.000 0.859 261 V CB 1.846 33.610 31.823 -0.098 0.000 0.988 261 V HN 0.725 nan 8.190 nan 0.000 0.431 262 Q N 4.187 123.964 119.800 -0.037 0.000 2.356 262 Q HA 0.709 5.036 4.340 -0.021 0.000 0.270 262 Q C -1.264 174.739 176.000 0.004 0.000 1.058 262 Q CA -0.846 54.949 55.803 -0.013 0.000 0.802 262 Q CB 3.098 31.823 28.738 -0.021 0.000 1.303 262 Q HN 0.827 nan 8.270 nan 0.000 0.444 263 H N 0.924 119.938 119.070 -0.092 0.000 3.112 263 H HA 0.076 4.619 4.556 -0.021 0.000 0.347 263 H C -0.489 174.810 175.328 -0.048 0.000 1.188 263 H CA -0.314 55.675 56.048 -0.098 0.000 1.240 263 H CB 2.436 32.113 29.762 -0.142 0.000 1.920 263 H HN 1.013 nan 8.280 nan 0.000 0.535 264 E N 2.369 122.319 120.200 -0.418 0.000 2.204 264 E HA -0.092 4.245 4.350 -0.021 0.000 0.195 264 E C 1.548 178.174 176.600 0.044 0.000 0.990 264 E CA 1.132 57.430 56.400 -0.170 0.000 0.821 264 E CB -0.123 29.440 29.700 -0.229 0.000 0.750 264 E HN 0.808 nan 8.360 nan 0.000 0.477 265 G N 0.590 109.566 108.800 0.293 0.000 2.535 265 G HA2 -0.106 3.841 3.960 -0.021 0.000 0.218 265 G HA3 -0.106 3.841 3.960 -0.021 0.000 0.218 265 G C 0.618 175.621 174.900 0.173 0.000 1.122 265 G CA 0.168 45.440 45.100 0.286 0.000 0.769 265 G HN 0.058 nan 8.290 nan 0.000 0.549 266 L N 1.126 122.438 121.223 0.148 0.000 2.272 266 L HA 0.306 4.634 4.340 -0.021 0.000 0.289 266 L C -0.927 175.977 176.870 0.057 0.000 1.032 266 L CA -1.866 53.025 54.840 0.086 0.000 0.810 266 L CB 2.106 44.208 42.059 0.071 0.000 1.205 266 L HN -0.108 nan 8.230 nan 0.000 0.422 267 P HA -0.122 nan 4.420 nan 0.000 0.215 267 P C -0.251 177.065 177.300 0.026 0.000 1.157 267 P CA 1.387 64.507 63.100 0.034 0.000 0.868 267 P CB 0.274 31.993 31.700 0.031 0.000 0.788 268 K N -0.750 119.666 120.400 0.026 0.000 2.426 268 K HA 0.486 4.794 4.320 -0.021 0.000 0.251 268 K C -2.714 173.901 176.600 0.026 0.000 0.941 268 K CA -2.325 53.975 56.287 0.023 0.000 0.808 268 K CB 1.567 34.079 32.500 0.021 0.000 1.265 268 K HN -0.129 nan 8.250 nan 0.000 0.432 269 P HA 0.165 nan 4.420 nan 0.000 0.274 269 P C -0.814 176.507 177.300 0.036 0.000 1.231 269 P CA -0.359 62.759 63.100 0.031 0.000 0.790 269 P CB 0.518 32.240 31.700 0.036 0.000 0.951 270 L N 1.007 122.240 121.223 0.016 0.000 2.379 270 L HA 0.498 4.826 4.340 -0.021 0.000 0.269 270 L C 0.584 177.425 176.870 -0.049 0.000 1.084 270 L CA -0.237 54.598 54.840 -0.008 0.000 0.802 270 L CB 0.766 42.811 42.059 -0.024 0.000 1.175 270 L HN 0.283 nan 8.230 nan 0.000 0.448 271 T N 2.727 117.226 114.554 -0.092 0.000 2.841 271 T HA 0.634 4.971 4.350 -0.021 0.000 0.285 271 T C -0.590 174.002 174.700 -0.181 0.000 0.991 271 T CA -0.449 61.492 62.100 -0.264 0.000 0.966 271 T CB 1.340 70.107 68.868 -0.168 0.000 0.962 271 T HN 0.126 nan 8.240 nan 0.000 0.438 272 L N 2.877 123.967 121.223 -0.221 0.000 2.334 272 L HA 0.694 5.022 4.340 -0.021 0.000 0.276 272 L C 0.215 177.072 176.870 -0.022 0.000 1.014 272 L CA -0.634 54.156 54.840 -0.083 0.000 0.815 272 L CB 1.562 43.591 42.059 -0.050 0.000 1.268 272 L HN 0.421 nan 8.230 nan 0.000 0.428 273 R N 2.193 122.734 120.500 0.067 0.000 2.575 273 R HA 0.206 4.533 4.340 -0.021 0.000 0.293 273 R C -1.035 175.398 176.300 0.223 0.000 0.983 273 R CA -0.678 55.518 56.100 0.160 0.000 0.887 273 R CB 1.392 31.756 30.300 0.106 0.000 1.184 273 R HN 0.819 nan 8.270 nan 0.000 0.445 274 W N 4.859 126.238 121.300 0.133 0.000 2.493 274 W HA -0.118 4.529 4.660 -0.021 0.000 0.337 274 W C -0.570 175.981 176.519 0.053 0.000 1.234 274 W CA 0.598 58.005 57.345 0.103 0.000 1.286 274 W CB 0.654 30.183 29.460 0.115 0.000 1.188 274 W HN 0.604 nan 8.180 nan 0.000 0.564 275 E N 8.300 128.074 120.200 -0.709 0.000 3.406 275 E HA 0.277 4.615 4.350 -0.021 0.000 0.210 275 E C -1.739 174.220 176.600 -1.069 0.000 1.167 275 E CA -2.004 54.022 56.400 -0.623 0.000 1.132 275 E CB -0.021 29.513 29.700 -0.277 0.000 1.309 275 E HN 0.199 nan 8.360 nan 0.000 0.424 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.359 63.100 -1.235 0.000 0.800 276 P CB 0.000 31.399 31.700 -0.501 0.000 0.726