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 1t1x_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 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.665 174.900 -0.392 0.000 0.946 1 G CA 0.000 45.007 45.100 -0.155 0.000 0.502 2 S N -0.278 115.196 115.700 -0.377 0.000 2.589 2 S HA 0.651 5.121 4.470 0.000 0.000 0.265 2 S C -0.117 174.079 174.600 -0.674 0.000 1.342 2 S CA -0.093 57.859 58.200 -0.413 0.000 1.005 2 S CB 0.826 63.881 63.200 -0.241 0.000 0.909 2 S HN 0.753 nan 8.310 nan 0.000 0.555 3 H N -0.577 118.332 119.070 -0.269 0.000 2.977 3 H HA 0.689 5.245 4.556 0.000 0.000 0.350 3 H C -0.689 174.573 175.328 -0.111 0.000 1.238 3 H CA -0.433 55.493 56.048 -0.203 0.000 1.124 3 H CB 1.876 31.442 29.762 -0.327 0.000 1.866 3 H HN 0.930 nan 8.280 nan 0.000 0.550 4 S N 0.608 116.384 115.700 0.126 0.000 2.607 4 S HA 0.623 5.093 4.470 0.000 0.000 0.273 4 S C -0.900 173.814 174.600 0.190 0.000 1.148 4 S CA -0.962 57.326 58.200 0.146 0.000 0.833 4 S CB 2.812 66.128 63.200 0.194 0.000 1.130 4 S HN 0.604 nan 8.310 nan 0.000 0.470 5 M N 1.574 121.300 119.600 0.210 0.000 2.327 5 M HA 0.658 5.138 4.480 0.000 0.000 0.298 5 M C -1.582 174.861 176.300 0.238 0.000 1.065 5 M CA -0.301 55.147 55.300 0.246 0.000 0.916 5 M CB 1.741 34.511 32.600 0.283 0.000 1.630 5 M HN 0.903 nan 8.290 nan 0.000 0.442 6 R N 3.022 123.629 120.500 0.179 0.000 2.651 6 R HA 0.518 4.858 4.340 0.000 0.000 0.278 6 R C -2.106 174.032 176.300 -0.269 0.000 1.010 6 R CA -0.659 55.458 56.100 0.028 0.000 0.896 6 R CB 2.354 32.665 30.300 0.020 0.000 1.211 6 R HN 0.671 nan 8.270 nan 0.000 0.456 7 Y N 1.539 121.596 120.300 -0.404 0.000 2.376 7 Y HA 0.468 5.018 4.550 0.000 0.000 0.340 7 Y C -0.708 174.566 175.900 -1.044 0.000 0.965 7 Y CA -0.647 57.073 58.100 -0.634 0.000 1.078 7 Y CB 1.507 39.548 38.460 -0.697 0.000 1.193 7 Y HN 0.379 nan 8.280 nan 0.000 0.452 8 F N 3.653 123.287 119.950 -0.527 0.000 2.482 8 F HA 0.606 5.133 4.527 0.000 0.000 0.331 8 F C -1.068 174.317 175.800 -0.692 0.000 1.115 8 F CA -1.149 56.604 58.000 -0.410 0.000 0.955 8 F CB 1.069 39.973 39.000 -0.159 0.000 1.136 8 F HN 0.205 nan 8.300 nan 0.000 0.452 9 F N 0.607 120.661 119.950 0.173 0.000 2.547 9 F HA 0.628 5.155 4.527 0.000 0.000 0.316 9 F C -0.194 175.708 175.800 0.170 0.000 1.121 9 F CA -0.857 57.204 58.000 0.102 0.000 0.911 9 F CB 2.326 41.471 39.000 0.241 0.000 1.179 9 F HN 0.233 nan 8.300 nan 0.000 0.443 10 T N 1.512 116.183 114.554 0.195 0.000 2.848 10 T HA 0.566 4.916 4.350 0.000 0.000 0.285 10 T C -0.805 174.057 174.700 0.269 0.000 0.995 10 T CA -0.830 61.384 62.100 0.190 0.000 0.970 10 T CB 1.690 70.602 68.868 0.073 0.000 0.976 10 T HN 0.459 nan 8.240 nan 0.000 0.441 11 S N 1.990 117.897 115.700 0.344 0.000 2.561 11 S HA 0.630 5.100 4.470 0.000 0.000 0.303 11 S C -0.609 174.120 174.600 0.215 0.000 1.110 11 S CA -0.646 57.787 58.200 0.387 0.000 1.034 11 S CB 1.227 64.744 63.200 0.528 0.000 1.010 11 S HN 0.518 nan 8.310 nan 0.000 0.482 12 V N 3.658 123.679 119.914 0.178 0.000 2.409 12 V HA 0.467 4.587 4.120 0.000 0.000 0.291 12 V C 0.368 176.532 176.094 0.116 0.000 1.020 12 V CA -0.915 61.454 62.300 0.114 0.000 0.848 12 V CB 1.567 33.432 31.823 0.070 0.000 0.990 12 V HN 0.961 nan 8.190 nan 0.000 0.430 13 S N 5.155 120.924 115.700 0.115 0.000 2.579 13 S HA 0.490 4.960 4.470 0.000 0.000 0.275 13 S C 0.023 174.667 174.600 0.073 0.000 1.345 13 S CA -0.546 57.719 58.200 0.109 0.000 1.031 13 S CB 0.624 63.907 63.200 0.138 0.000 0.892 13 S HN 0.718 nan 8.310 nan 0.000 0.529 14 R N 1.896 122.436 120.500 0.067 0.000 2.585 14 R HA 0.279 4.619 4.340 0.000 0.000 0.278 14 R C -1.950 174.376 176.300 0.043 0.000 1.663 14 R CA -1.684 54.444 56.100 0.046 0.000 1.592 14 R CB 1.138 31.465 30.300 0.045 0.000 1.200 14 R HN 0.588 nan 8.270 nan 0.000 0.611 15 P HA -0.215 nan 4.420 nan 0.000 0.217 15 P C 1.301 178.620 177.300 0.031 0.000 1.148 15 P CA 1.548 64.674 63.100 0.042 0.000 0.828 15 P CB 0.350 32.078 31.700 0.047 0.000 0.783 16 G N -0.245 108.569 108.800 0.024 0.000 2.440 16 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 16 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 16 G C 0.980 175.892 174.900 0.020 0.000 1.154 16 G CA 0.379 45.490 45.100 0.019 0.000 0.767 16 G HN 0.415 nan 8.290 nan 0.000 0.552 17 R N -2.246 118.268 120.500 0.023 0.000 2.907 17 R HA 0.464 4.804 4.340 0.000 0.000 0.246 17 R C 0.031 176.348 176.300 0.029 0.000 1.082 17 R CA 0.202 56.316 56.100 0.023 0.000 1.003 17 R CB 0.189 30.500 30.300 0.019 0.000 1.261 17 R HN 1.120 nan 8.270 nan 0.000 0.474 18 G N 2.303 111.121 108.800 0.029 0.000 2.681 18 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 18 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 18 G C -0.839 174.088 174.900 0.044 0.000 1.353 18 G CA -0.077 45.044 45.100 0.034 0.000 0.872 18 G HN 0.656 nan 8.290 nan 0.000 0.557 19 E N 0.989 121.220 120.200 0.052 0.000 2.314 19 E HA 0.500 4.850 4.350 0.000 0.000 0.262 19 E C -2.059 174.593 176.600 0.086 0.000 1.093 19 E CA -1.327 55.112 56.400 0.064 0.000 0.908 19 E CB 0.601 30.340 29.700 0.065 0.000 1.091 19 E HN 0.389 nan 8.360 nan 0.000 0.425 20 P HA 0.022 nan 4.420 nan 0.000 0.269 20 P C -0.859 176.544 177.300 0.172 0.000 1.215 20 P CA -0.194 62.989 63.100 0.138 0.000 0.780 20 P CB 0.483 32.282 31.700 0.166 0.000 0.898 21 R N 2.202 122.802 120.500 0.167 0.000 2.298 21 R HA 0.411 4.751 4.340 0.000 0.000 0.310 21 R C -1.525 174.947 176.300 0.286 0.000 1.068 21 R CA -0.057 56.149 56.100 0.177 0.000 0.957 21 R CB -0.724 29.641 30.300 0.108 0.000 1.003 21 R HN 0.361 nan 8.270 nan 0.000 0.454 22 F N 5.956 126.000 119.950 0.157 0.000 2.493 22 F HA 0.592 5.119 4.527 0.000 0.000 0.329 22 F C -1.174 174.766 175.800 0.234 0.000 1.126 22 F CA -1.141 56.990 58.000 0.218 0.000 0.937 22 F CB 1.062 40.213 39.000 0.250 0.000 1.146 22 F HN 0.448 nan 8.300 nan 0.000 0.442 23 I N 5.614 125.909 120.570 -0.459 0.000 2.534 23 I HA 0.663 4.833 4.170 0.000 0.000 0.288 23 I C -0.956 174.853 176.117 -0.514 0.000 1.077 23 I CA -0.829 60.260 61.300 -0.352 0.000 1.051 23 I CB 1.885 39.803 38.000 -0.137 0.000 1.234 23 I HN 0.754 nan 8.210 nan 0.000 0.425 24 A N 6.158 128.764 122.820 -0.357 0.000 2.386 24 A HA 0.932 5.252 4.320 0.000 0.000 0.311 24 A C -0.879 176.620 177.584 -0.141 0.000 1.068 24 A CA -0.601 51.269 52.037 -0.278 0.000 0.743 24 A CB 1.893 20.846 19.000 -0.078 0.000 1.258 24 A HN 0.615 nan 8.150 nan 0.000 0.429 25 V N -0.691 119.132 119.914 -0.152 0.000 2.925 25 V HA 0.978 5.098 4.120 0.000 0.000 0.311 25 V C 0.025 176.085 176.094 -0.057 0.000 1.104 25 V CA -0.102 62.147 62.300 -0.085 0.000 0.954 25 V CB 1.452 33.279 31.823 0.006 0.000 1.022 25 V HN 1.540 nan 8.190 nan 0.000 0.427 26 G N 1.769 110.383 108.800 -0.310 0.000 2.452 26 G HA2 0.735 4.695 3.960 0.000 0.000 0.324 26 G HA3 0.735 4.695 3.960 0.000 0.000 0.324 26 G C -1.990 172.699 174.900 -0.351 0.000 1.214 26 G CA -0.697 44.049 45.100 -0.590 0.000 0.947 26 G HN 0.713 nan 8.290 nan 0.000 0.478 27 Y N -0.077 120.300 120.300 0.129 0.000 2.524 27 Y HA 0.538 5.089 4.550 0.000 0.000 0.347 27 Y C -0.288 175.895 175.900 0.472 0.000 1.005 27 Y CA -0.765 57.592 58.100 0.428 0.000 1.025 27 Y CB 2.959 41.631 38.460 0.354 0.000 1.275 27 Y HN 0.396 nan 8.280 nan 0.000 0.460 28 V N 4.014 124.272 119.914 0.574 0.000 2.444 28 V HA 0.307 4.427 4.120 0.000 0.000 0.294 28 V C -0.301 176.025 176.094 0.387 0.000 1.022 28 V CA -0.787 61.706 62.300 0.322 0.000 0.850 28 V CB 1.082 32.951 31.823 0.077 0.000 0.992 28 V HN 0.986 nan 8.190 nan 0.000 0.426 29 D N 3.255 123.844 120.400 0.317 0.000 3.574 29 D HA -0.241 4.399 4.640 0.000 0.000 0.153 29 D C 0.538 177.033 176.300 0.325 0.000 0.965 29 D CA 1.835 55.999 54.000 0.273 0.000 1.047 29 D CB -0.248 40.732 40.800 0.299 0.000 0.492 29 D HN 0.705 nan 8.370 nan 0.000 0.492 30 D N 0.603 121.209 120.400 0.342 0.000 2.395 30 D HA 0.130 4.770 4.640 0.000 0.000 0.226 30 D C -0.287 176.453 176.300 0.734 0.000 1.146 30 D CA 0.418 54.667 54.000 0.416 0.000 0.830 30 D CB 0.128 41.028 40.800 0.166 0.000 0.958 30 D HN 0.057 nan 8.370 nan 0.000 0.501 31 T N 1.001 115.986 114.554 0.717 0.000 2.788 31 T HA 0.155 4.505 4.350 0.000 0.000 0.296 31 T C 0.092 175.009 174.700 0.362 0.000 1.009 31 T CA -0.536 61.900 62.100 0.561 0.000 0.949 31 T CB 2.237 71.422 68.868 0.528 0.000 0.946 31 T HN -0.029 nan 8.240 nan 0.000 0.453 32 Q N 2.645 122.399 119.800 -0.077 0.000 2.332 32 Q HA 0.241 4.581 4.340 0.000 0.000 0.263 32 Q C -0.141 175.767 176.000 -0.153 0.000 0.979 32 Q CA -0.090 55.324 55.803 -0.649 0.000 0.885 32 Q CB 0.325 28.563 28.738 -0.834 0.000 1.218 32 Q HN 0.821 nan 8.270 nan 0.000 0.405 33 F N 2.437 122.183 119.950 -0.340 0.000 2.789 33 F HA 0.309 4.836 4.527 0.000 0.000 0.320 33 F C -0.431 175.221 175.800 -0.246 0.000 1.079 33 F CA -0.395 57.362 58.000 -0.404 0.000 1.205 33 F CB 0.219 38.853 39.000 -0.609 0.000 1.046 33 F HN 0.180 nan 8.300 nan 0.000 0.586 34 V N 0.208 119.709 119.914 -0.689 0.000 3.188 34 V HA 0.893 5.013 4.120 0.000 0.000 0.305 34 V C -0.920 175.018 176.094 -0.261 0.000 1.232 34 V CA -1.197 60.883 62.300 -0.367 0.000 1.043 34 V CB 1.959 33.577 31.823 -0.341 0.000 1.068 34 V HN 0.604 nan 8.190 nan 0.000 0.439 35 R N 1.063 121.516 120.500 -0.078 0.000 2.712 35 R HA 0.830 5.170 4.340 0.000 0.000 0.272 35 R C -2.265 174.098 176.300 0.105 0.000 1.032 35 R CA -0.697 55.382 56.100 -0.035 0.000 0.874 35 R CB 1.773 32.019 30.300 -0.090 0.000 1.256 35 R HN 1.033 nan 8.270 nan 0.000 0.468 36 F N 1.314 121.235 119.950 -0.048 0.000 2.605 36 F HA 0.440 4.967 4.527 0.000 0.000 0.320 36 F C -1.817 173.973 175.800 -0.017 0.000 1.159 36 F CA -0.536 57.470 58.000 0.011 0.000 0.999 36 F CB 2.358 41.417 39.000 0.098 0.000 1.258 36 F HN 0.703 nan 8.300 nan 0.000 0.464 37 D N 3.001 123.062 120.400 -0.565 0.000 2.620 37 D HA 0.186 4.826 4.640 0.000 0.000 0.252 37 D C 0.665 176.708 176.300 -0.429 0.000 1.207 37 D CA 0.050 53.865 54.000 -0.309 0.000 0.884 37 D CB 2.121 42.802 40.800 -0.199 0.000 1.262 37 D HN 0.553 nan 8.370 nan 0.000 0.552 38 S N 2.528 118.192 115.700 -0.060 0.000 2.440 38 S HA -0.191 4.279 4.470 0.000 0.000 0.238 38 S C 1.057 175.647 174.600 -0.016 0.000 1.010 38 S CA 0.921 59.169 58.200 0.081 0.000 0.972 38 S CB 0.100 63.495 63.200 0.325 0.000 0.774 38 S HN 0.380 nan 8.310 nan 0.000 0.501 39 D N 1.829 122.202 120.400 -0.046 0.000 2.348 39 D HA 0.413 5.053 4.640 0.000 0.000 0.211 39 D C 0.804 177.055 176.300 -0.082 0.000 0.998 39 D CA 0.592 54.568 54.000 -0.041 0.000 0.873 39 D CB 0.070 40.854 40.800 -0.027 0.000 0.925 39 D HN 0.613 nan 8.370 nan 0.000 0.524 40 A N 0.056 122.786 122.820 -0.150 0.000 2.304 40 A HA 0.576 4.896 4.320 0.000 0.000 0.271 40 A C 1.433 178.939 177.584 -0.130 0.000 1.091 40 A CA 0.248 52.193 52.037 -0.153 0.000 0.812 40 A CB 0.823 19.695 19.000 -0.212 0.000 1.056 40 A HN 0.106 nan 8.150 nan 0.000 0.489 41 A N 0.724 123.486 122.820 -0.096 0.000 1.968 41 A HA -0.015 4.305 4.320 0.000 0.000 0.217 41 A C 2.369 179.915 177.584 -0.064 0.000 1.169 41 A CA 2.116 54.113 52.037 -0.067 0.000 0.638 41 A CB -0.991 17.977 19.000 -0.053 0.000 0.812 41 A HN 1.633 nan 8.150 nan 0.000 0.446 42 S N -1.695 113.953 115.700 -0.087 0.000 2.402 42 S HA -0.181 4.289 4.470 0.000 0.000 0.229 42 S C 0.951 175.535 174.600 -0.026 0.000 1.021 42 S CA 1.230 59.394 58.200 -0.061 0.000 0.974 42 S CB -0.311 62.842 63.200 -0.078 0.000 0.800 42 S HN 0.528 nan 8.310 nan 0.000 0.484 43 Q N 0.400 120.151 119.800 -0.081 0.000 2.481 43 Q HA -0.131 4.209 4.340 0.000 0.000 0.272 43 Q C -0.629 175.535 176.000 0.272 0.000 1.157 43 Q CA 1.011 56.834 55.803 0.034 0.000 0.935 43 Q CB -1.336 27.465 28.738 0.106 0.000 1.338 43 Q HN 0.710 nan 8.270 nan 0.000 0.494 44 R N -0.583 120.024 120.500 0.178 0.000 2.808 44 R HA 0.540 4.880 4.340 0.000 0.000 0.272 44 R C 0.106 176.643 176.300 0.395 0.000 0.995 44 R CA -1.336 54.953 56.100 0.316 0.000 0.917 44 R CB 0.803 31.193 30.300 0.150 0.000 1.217 44 R HN 0.125 nan 8.270 nan 0.000 0.471 45 M N 1.648 121.521 119.600 0.456 0.000 2.239 45 M HA 0.090 4.570 4.480 0.000 0.000 0.348 45 M C -0.549 175.938 176.300 0.313 0.000 1.239 45 M CA 1.111 56.680 55.300 0.447 0.000 1.114 45 M CB 0.312 33.150 32.600 0.396 0.000 1.641 45 M HN 0.381 nan 8.290 nan 0.000 0.453 46 E N 6.290 126.592 120.200 0.170 0.000 2.256 46 E HA 0.530 4.880 4.350 0.000 0.000 0.267 46 E C -2.537 174.039 176.600 -0.041 0.000 0.892 46 E CA -2.092 54.262 56.400 -0.076 0.000 0.775 46 E CB 1.462 31.092 29.700 -0.115 0.000 1.207 46 E HN 0.486 nan 8.360 nan 0.000 0.420 47 P HA 0.162 nan 4.420 nan 0.000 0.275 47 P C -0.298 176.927 177.300 -0.126 0.000 1.228 47 P CA -0.318 62.742 63.100 -0.068 0.000 0.786 47 P CB 1.120 32.704 31.700 -0.194 0.000 0.927 48 R N 0.532 120.946 120.500 -0.144 0.000 2.541 48 R HA 0.494 4.834 4.340 0.000 0.000 0.332 48 R C -0.024 176.150 176.300 -0.211 0.000 0.951 48 R CA -0.220 55.777 56.100 -0.173 0.000 1.136 48 R CB 0.815 31.001 30.300 -0.190 0.000 1.449 48 R HN 0.588 nan 8.270 nan 0.000 0.531 49 A N 1.305 123.938 122.820 -0.312 0.000 2.520 49 A HA 0.579 4.899 4.320 0.000 0.000 0.298 49 A C -2.146 175.160 177.584 -0.464 0.000 1.051 49 A CA -1.146 50.611 52.037 -0.467 0.000 0.690 49 A CB 1.958 20.422 19.000 -0.894 0.000 1.281 49 A HN -0.183 nan 8.150 nan 0.000 0.402 50 P HA -0.157 nan 4.420 nan 0.000 0.215 50 P C 1.394 178.670 177.300 -0.041 0.000 1.153 50 P CA 1.694 64.729 63.100 -0.108 0.000 0.853 50 P CB -0.230 31.471 31.700 0.002 0.000 0.788 51 W N 0.015 121.349 121.300 0.057 0.000 2.538 51 W HA 0.022 4.682 4.660 0.000 0.000 0.254 51 W C 1.613 178.183 176.519 0.086 0.000 1.249 51 W CA -0.036 57.344 57.345 0.058 0.000 1.253 51 W CB -1.447 28.032 29.460 0.032 0.000 1.130 51 W HN -0.053 nan 8.180 nan 0.000 0.618 52 I N 1.096 121.607 120.570 -0.098 0.000 3.783 52 I HA -0.063 4.107 4.170 0.000 0.000 0.310 52 I C 1.779 178.058 176.117 0.269 0.000 1.274 52 I CA 0.456 61.799 61.300 0.072 0.000 1.294 52 I CB 0.071 38.026 38.000 -0.075 0.000 1.051 52 I HN -0.142 nan 8.210 nan 0.000 0.435 53 E N 0.503 120.821 120.200 0.197 0.000 2.333 53 E HA -0.252 4.098 4.350 0.000 0.000 0.198 53 E C 1.793 178.550 176.600 0.261 0.000 1.007 53 E CA 0.814 57.358 56.400 0.240 0.000 0.845 53 E CB 0.050 29.795 29.700 0.074 0.000 0.766 53 E HN 0.613 nan 8.360 nan 0.000 0.507 54 Q N 0.753 120.680 119.800 0.212 0.000 2.170 54 Q HA -0.108 4.232 4.340 0.000 0.000 0.203 54 Q C 0.289 176.400 176.000 0.185 0.000 0.976 54 Q CA 0.612 56.521 55.803 0.178 0.000 0.858 54 Q CB 0.052 28.887 28.738 0.161 0.000 0.907 54 Q HN 0.181 nan 8.270 nan 0.000 0.433 55 E N 0.966 121.269 120.200 0.171 0.000 2.452 55 E HA 0.039 4.389 4.350 0.000 0.000 0.261 55 E C 0.270 177.037 176.600 0.279 0.000 0.987 55 E CA 0.389 56.825 56.400 0.061 0.000 0.926 55 E CB 0.309 29.688 29.700 -0.535 0.000 0.934 55 E HN 0.244 nan 8.360 nan 0.000 0.452 56 G N 2.967 111.909 108.800 0.237 0.000 2.621 56 G HA2 0.175 4.135 3.960 0.000 0.000 0.271 56 G HA3 0.175 4.135 3.960 0.000 0.000 0.271 56 G C -1.576 173.557 174.900 0.388 0.000 1.236 56 G CA -0.976 44.295 45.100 0.285 0.000 0.958 56 G HN 0.290 nan 8.290 nan 0.000 0.512 57 P HA -0.145 nan 4.420 nan 0.000 0.216 57 P C 1.898 179.362 177.300 0.274 0.000 1.153 57 P CA 1.636 64.933 63.100 0.327 0.000 0.858 57 P CB 0.161 31.986 31.700 0.208 0.000 0.789 58 E N -0.520 119.805 120.200 0.208 0.000 2.160 58 E HA -0.250 4.100 4.350 0.000 0.000 0.195 58 E C 2.026 178.705 176.600 0.132 0.000 0.991 58 E CA 1.443 57.935 56.400 0.154 0.000 0.810 58 E CB -1.581 28.203 29.700 0.141 0.000 0.742 58 E HN 0.341 nan 8.360 nan 0.000 0.466 59 Y N 0.595 120.905 120.300 0.017 0.000 2.089 59 Y HA -0.184 4.366 4.550 0.000 0.000 0.282 59 Y C 2.067 177.822 175.900 -0.242 0.000 1.139 59 Y CA 2.194 60.200 58.100 -0.156 0.000 1.123 59 Y CB -0.753 37.541 38.460 -0.277 0.000 0.980 59 Y HN -0.028 nan 8.280 nan 0.000 0.493 60 W N 1.147 122.554 121.300 0.179 0.000 2.350 60 W HA -0.187 4.473 4.660 0.000 0.000 0.289 60 W C 2.147 178.653 176.519 -0.023 0.000 1.215 60 W CA 1.194 58.574 57.345 0.058 0.000 1.236 60 W CB -0.304 29.252 29.460 0.159 0.000 1.130 60 W HN 0.135 nan 8.180 nan 0.000 0.541 61 D N -0.633 119.867 120.400 0.168 0.000 2.123 61 D HA -0.092 4.548 4.640 0.000 0.000 0.200 61 D C 2.387 178.681 176.300 -0.009 0.000 0.976 61 D CA 1.733 55.788 54.000 0.092 0.000 0.831 61 D CB -0.959 39.896 40.800 0.091 0.000 0.974 61 D HN 0.253 nan 8.370 nan 0.000 0.469 62 G N 1.254 110.006 108.800 -0.080 0.000 2.404 62 G HA2 -0.223 3.737 3.960 0.000 0.000 0.215 62 G HA3 -0.223 3.737 3.960 0.000 0.000 0.215 62 G C 1.550 176.316 174.900 -0.223 0.000 1.174 62 G CA 0.442 45.455 45.100 -0.144 0.000 0.780 62 G HN 0.125 nan 8.290 nan 0.000 0.537 63 E N 0.446 120.432 120.200 -0.356 0.000 2.110 63 E HA -0.077 4.273 4.350 0.000 0.000 0.193 63 E C 2.730 179.214 176.600 -0.192 0.000 0.988 63 E CA 1.205 57.383 56.400 -0.369 0.000 0.804 63 E CB -0.684 28.676 29.700 -0.568 0.000 0.745 63 E HN 0.322 nan 8.360 nan 0.000 0.458 64 T N 1.083 115.594 114.554 -0.072 0.000 2.737 64 T HA -0.139 4.211 4.350 0.000 0.000 0.265 64 T C 1.948 176.586 174.700 -0.103 0.000 1.038 64 T CA 1.394 63.486 62.100 -0.013 0.000 1.144 64 T CB -0.075 68.857 68.868 0.107 0.000 0.866 64 T HN 0.170 nan 8.240 nan 0.000 0.434 65 R N 1.244 121.695 120.500 -0.083 0.000 2.083 65 R HA -0.115 4.226 4.340 0.000 0.000 0.237 65 R C 2.247 178.469 176.300 -0.131 0.000 1.137 65 R CA 1.621 57.667 56.100 -0.090 0.000 0.951 65 R CB -0.100 30.161 30.300 -0.064 0.000 0.851 65 R HN 0.310 nan 8.270 nan 0.000 0.434 66 K N -0.085 120.224 120.400 -0.152 0.000 2.057 66 K HA -0.103 4.217 4.320 0.000 0.000 0.207 66 K C 2.047 178.532 176.600 -0.192 0.000 1.049 66 K CA 1.392 57.596 56.287 -0.139 0.000 0.931 66 K CB -0.276 32.123 32.500 -0.169 0.000 0.714 66 K HN 0.089 nan 8.250 nan 0.000 0.440 67 V N 1.916 121.624 119.914 -0.344 0.000 2.515 67 V HA -0.223 3.897 4.120 0.000 0.000 0.250 67 V C 1.859 177.666 176.094 -0.477 0.000 1.058 67 V CA 1.694 63.725 62.300 -0.449 0.000 1.064 67 V CB -0.204 31.380 31.823 -0.399 0.000 0.675 67 V HN 0.259 nan 8.190 nan 0.000 0.461 68 K N -0.059 120.065 120.400 -0.459 0.000 2.057 68 K HA -0.053 4.267 4.320 0.000 0.000 0.206 68 K C 2.251 178.666 176.600 -0.308 0.000 1.050 68 K CA 1.325 57.364 56.287 -0.414 0.000 0.935 68 K CB -0.393 31.964 32.500 -0.238 0.000 0.715 68 K HN 0.530 nan 8.250 nan 0.000 0.439 69 A N 1.095 123.796 122.820 -0.199 0.000 1.978 69 A HA -0.203 4.117 4.320 0.000 0.000 0.220 69 A C 1.663 179.123 177.584 -0.206 0.000 1.170 69 A CA 1.584 53.526 52.037 -0.159 0.000 0.636 69 A CB -0.670 18.267 19.000 -0.105 0.000 0.810 69 A HN 0.272 nan 8.150 nan 0.000 0.448 70 H N 0.505 119.318 119.070 -0.428 0.000 2.326 70 H HA -0.093 4.463 4.556 0.000 0.000 0.301 70 H C 2.752 177.617 175.328 -0.771 0.000 1.081 70 H CA 1.943 57.661 56.048 -0.549 0.000 1.334 70 H CB -0.373 29.026 29.762 -0.606 0.000 1.385 70 H HN 0.657 nan 8.280 nan 0.000 0.504 71 S N 0.331 115.422 115.700 -1.015 0.000 2.383 71 S HA -0.205 4.265 4.470 0.000 0.000 0.229 71 S C 1.935 176.238 174.600 -0.495 0.000 1.030 71 S CA 1.072 58.474 58.200 -1.330 0.000 1.002 71 S CB -0.106 62.230 63.200 -1.440 0.000 0.829 71 S HN 0.310 nan 8.310 nan 0.000 0.467 72 Q N 1.088 120.688 119.800 -0.334 0.000 2.119 72 Q HA -0.014 4.326 4.340 0.000 0.000 0.201 72 Q C 2.396 178.337 176.000 -0.098 0.000 0.972 72 Q CA 1.800 57.504 55.803 -0.165 0.000 0.847 72 Q CB -1.379 27.277 28.738 -0.136 0.000 0.903 72 Q HN 0.670 nan 8.270 nan 0.000 0.433 73 T N 0.160 114.644 114.554 -0.115 0.000 2.746 73 T HA -0.124 4.226 4.350 0.000 0.000 0.267 73 T C 1.619 176.395 174.700 0.127 0.000 1.039 73 T CA 1.139 63.227 62.100 -0.021 0.000 1.142 73 T CB -0.259 68.572 68.868 -0.063 0.000 0.866 73 T HN 0.473 nan 8.240 nan 0.000 0.444 74 H N 0.301 119.351 119.070 -0.033 0.000 2.387 74 H HA 0.000 4.556 4.556 0.000 0.000 0.299 74 H C 2.756 178.117 175.328 0.055 0.000 1.090 74 H CA 1.063 57.156 56.048 0.076 0.000 1.332 74 H CB 0.107 29.947 29.762 0.131 0.000 1.386 74 H HN 0.172 nan 8.280 nan 0.000 0.516 75 R N 1.004 121.578 120.500 0.124 0.000 2.080 75 R HA -0.136 4.204 4.340 0.000 0.000 0.236 75 R C 2.219 178.542 176.300 0.038 0.000 1.137 75 R CA 1.657 57.800 56.100 0.071 0.000 0.943 75 R CB -0.383 29.931 30.300 0.023 0.000 0.846 75 R HN 0.073 nan 8.270 nan 0.000 0.431 76 V N 1.869 121.792 119.914 0.015 0.000 2.332 76 V HA -0.258 3.862 4.120 0.000 0.000 0.248 76 V C 1.821 177.887 176.094 -0.047 0.000 1.055 76 V CA 2.191 64.479 62.300 -0.019 0.000 1.038 76 V CB -0.576 31.232 31.823 -0.025 0.000 0.651 76 V HN 0.410 nan 8.190 nan 0.000 0.450 77 D N 0.050 120.442 120.400 -0.014 0.000 2.123 77 D HA -0.162 4.478 4.640 0.000 0.000 0.196 77 D C 2.125 178.348 176.300 -0.129 0.000 0.992 77 D CA 1.239 55.193 54.000 -0.078 0.000 0.833 77 D CB -0.356 40.465 40.800 0.034 0.000 0.954 77 D HN 0.341 nan 8.370 nan 0.000 0.455 78 L N 0.453 121.664 121.223 -0.021 0.000 2.079 78 L HA -0.135 4.205 4.340 0.000 0.000 0.210 78 L C 2.494 179.330 176.870 -0.056 0.000 1.081 78 L CA 1.519 56.368 54.840 0.015 0.000 0.752 78 L CB -0.525 41.597 42.059 0.106 0.000 0.896 78 L HN 0.106 nan 8.230 nan 0.000 0.433 79 G N -1.371 107.385 108.800 -0.073 0.000 2.394 79 G HA2 -0.195 3.765 3.960 0.000 0.000 0.214 79 G HA3 -0.195 3.765 3.960 0.000 0.000 0.214 79 G C 1.547 176.329 174.900 -0.196 0.000 1.176 79 G CA 1.024 46.068 45.100 -0.094 0.000 0.786 79 G HN 0.272 nan 8.290 nan 0.000 0.533 80 T N 1.707 116.091 114.554 -0.285 0.000 2.720 80 T HA -0.090 4.260 4.350 0.000 0.000 0.268 80 T C 2.411 176.640 174.700 -0.785 0.000 1.037 80 T CA 1.076 62.867 62.100 -0.515 0.000 1.144 80 T CB -0.241 68.290 68.868 -0.562 0.000 0.864 80 T HN 0.137 nan 8.240 nan 0.000 0.444 81 L N 0.329 121.161 121.223 -0.652 0.000 2.141 81 L HA -0.007 4.333 4.340 0.000 0.000 0.209 81 L C 2.902 179.584 176.870 -0.314 0.000 1.094 81 L CA 1.023 55.478 54.840 -0.642 0.000 0.763 81 L CB -0.512 40.972 42.059 -0.958 0.000 0.908 81 L HN 0.145 nan 8.230 nan 0.000 0.437 82 R N 0.497 120.860 120.500 -0.228 0.000 2.091 82 R HA -0.155 4.185 4.340 0.000 0.000 0.238 82 R C 2.199 178.473 176.300 -0.042 0.000 1.136 82 R CA 1.657 57.699 56.100 -0.096 0.000 0.959 82 R CB -0.436 29.825 30.300 -0.066 0.000 0.856 82 R HN 0.405 nan 8.270 nan 0.000 0.437 83 G N -0.171 108.571 108.800 -0.097 0.000 2.414 83 G HA2 -0.252 3.708 3.960 0.000 0.000 0.215 83 G HA3 -0.252 3.708 3.960 0.000 0.000 0.215 83 G C 1.079 176.010 174.900 0.052 0.000 1.188 83 G CA 0.458 45.539 45.100 -0.031 0.000 0.783 83 G HN 0.268 nan 8.290 nan 0.000 0.537 84 Y N 0.247 120.443 120.300 -0.173 0.000 2.102 84 Y HA -0.131 4.419 4.550 0.000 0.000 0.280 84 Y C 2.351 178.044 175.900 -0.345 0.000 1.178 84 Y CA 0.455 58.374 58.100 -0.301 0.000 1.146 84 Y CB -1.046 37.138 38.460 -0.460 0.000 0.968 84 Y HN 0.318 nan 8.280 nan 0.000 0.504 85 Y N -0.159 120.198 120.300 0.095 0.000 2.490 85 Y HA 0.082 4.632 4.550 0.000 0.000 0.281 85 Y C 0.967 176.895 175.900 0.047 0.000 1.174 85 Y CA 0.025 58.168 58.100 0.072 0.000 1.295 85 Y CB -0.649 37.869 38.460 0.096 0.000 1.062 85 Y HN 0.136 nan 8.280 nan 0.000 0.522 86 N N 1.525 120.299 118.700 0.123 0.000 2.714 86 N HA -0.243 4.497 4.740 0.000 0.000 0.253 86 N C -0.879 174.688 175.510 0.095 0.000 1.024 86 N CA 0.513 53.613 53.050 0.084 0.000 0.726 86 N CB -0.803 37.724 38.487 0.067 0.000 0.908 86 N HN 0.495 nan 8.380 nan 0.000 0.542 87 Q N -0.249 119.603 119.800 0.087 0.000 2.215 87 Q HA 0.479 4.819 4.340 0.000 0.000 0.256 87 Q C 0.144 176.190 176.000 0.078 0.000 0.972 87 Q CA -0.723 55.130 55.803 0.083 0.000 0.889 87 Q CB 1.508 30.262 28.738 0.026 0.000 1.281 87 Q HN 0.375 nan 8.270 nan 0.000 0.456 88 S N 0.293 116.057 115.700 0.106 0.000 2.580 88 S HA -0.038 4.432 4.470 0.000 0.000 0.266 88 S C 0.472 175.137 174.600 0.108 0.000 1.354 88 S CA 0.057 58.314 58.200 0.094 0.000 1.008 88 S CB 0.451 63.706 63.200 0.091 0.000 0.898 88 S HN 0.619 nan 8.310 nan 0.000 0.555 89 E N 1.564 121.812 120.200 0.080 0.000 2.479 89 E HA 0.136 4.486 4.350 0.000 0.000 0.193 89 E C 1.536 178.185 176.600 0.082 0.000 1.049 89 E CA 0.412 56.860 56.400 0.080 0.000 0.870 89 E CB 0.046 29.778 29.700 0.052 0.000 0.944 89 E HN 0.671 nan 8.360 nan 0.000 0.492 90 A N 1.489 124.354 122.820 0.076 0.000 2.081 90 A HA 0.171 4.491 4.320 0.000 0.000 0.214 90 A C 1.380 178.992 177.584 0.047 0.000 1.158 90 A CA 0.584 52.654 52.037 0.054 0.000 0.724 90 A CB 0.033 19.056 19.000 0.040 0.000 0.826 90 A HN 0.183 nan 8.150 nan 0.000 0.463 91 G N -0.464 108.380 108.800 0.073 0.000 2.425 91 G HA2 0.424 4.384 3.960 0.000 0.000 0.302 91 G HA3 0.424 4.384 3.960 0.000 0.000 0.302 91 G C -0.130 174.731 174.900 -0.065 0.000 1.159 91 G CA 0.229 45.319 45.100 -0.016 0.000 0.865 91 G HN 0.219 nan 8.290 nan 0.000 0.515 92 S N 0.426 116.009 115.700 -0.194 0.000 2.537 92 S HA 0.452 4.922 4.470 0.000 0.000 0.275 92 S C -0.268 174.077 174.600 -0.425 0.000 1.272 92 S CA -0.662 57.440 58.200 -0.164 0.000 1.050 92 S CB 0.168 63.306 63.200 -0.102 0.000 0.961 92 S HN 0.584 nan 8.310 nan 0.000 0.496 93 H N 1.719 120.784 119.070 -0.009 0.000 2.855 93 H HA 0.505 5.061 4.556 0.000 0.000 0.363 93 H C -0.675 174.625 175.328 -0.048 0.000 1.185 93 H CA -0.632 55.370 56.048 -0.077 0.000 1.174 93 H CB 1.954 31.705 29.762 -0.018 0.000 1.857 93 H HN 0.540 nan 8.280 nan 0.000 0.565 94 T N 1.839 116.380 114.554 -0.021 0.000 2.881 94 T HA 0.382 4.732 4.350 0.000 0.000 0.290 94 T C -0.280 174.452 174.700 0.052 0.000 1.000 94 T CA -0.802 61.304 62.100 0.011 0.000 0.978 94 T CB 1.454 70.297 68.868 -0.042 0.000 0.997 94 T HN 0.446 nan 8.240 nan 0.000 0.443 95 V N 1.496 121.457 119.914 0.079 0.000 2.495 95 V HA 0.755 4.875 4.120 0.000 0.000 0.298 95 V C -0.841 175.159 176.094 -0.157 0.000 1.031 95 V CA -0.896 61.391 62.300 -0.022 0.000 0.871 95 V CB 1.601 33.372 31.823 -0.087 0.000 0.988 95 V HN 0.863 nan 8.190 nan 0.000 0.432 96 Q N 2.898 122.546 119.800 -0.252 0.000 2.394 96 Q HA 0.712 5.052 4.340 0.000 0.000 0.273 96 Q C -0.918 174.922 176.000 -0.266 0.000 1.089 96 Q CA -0.766 54.972 55.803 -0.109 0.000 0.812 96 Q CB 3.351 32.099 28.738 0.017 0.000 1.353 96 Q HN 0.848 nan 8.270 nan 0.000 0.438 97 R N 2.101 122.648 120.500 0.078 0.000 2.651 97 R HA 0.618 4.958 4.340 0.000 0.000 0.278 97 R C -1.819 174.662 176.300 0.303 0.000 1.010 97 R CA -0.588 55.614 56.100 0.171 0.000 0.896 97 R CB 1.796 32.322 30.300 0.377 0.000 1.211 97 R HN 0.622 nan 8.270 nan 0.000 0.456 98 M N 4.735 124.452 119.600 0.194 0.000 2.378 98 M HA 0.357 4.837 4.480 0.000 0.000 0.289 98 M C -2.144 174.278 176.300 0.202 0.000 1.136 98 M CA -0.567 54.755 55.300 0.036 0.000 0.917 98 M CB 1.946 34.522 32.600 -0.040 0.000 1.669 98 M HN 0.730 nan 8.290 nan 0.000 0.461 99 Y N 1.491 121.918 120.300 0.212 0.000 2.638 99 Y HA 0.922 5.472 4.550 0.000 0.000 0.335 99 Y C -0.619 175.476 175.900 0.326 0.000 1.155 99 Y CA -0.434 57.875 58.100 0.348 0.000 1.046 99 Y CB 0.921 39.627 38.460 0.410 0.000 1.303 99 Y HN 0.977 nan 8.280 nan 0.000 0.460 100 G N -0.649 108.402 108.800 0.418 0.000 2.333 100 G HA2 0.497 4.457 3.960 0.000 0.000 0.288 100 G HA3 0.497 4.457 3.960 0.000 0.000 0.288 100 G C -1.573 173.015 174.900 -0.520 0.000 1.286 100 G CA -0.379 44.798 45.100 0.128 0.000 0.865 100 G HN 1.755 nan 8.290 nan 0.000 0.506 101 c N -1.074 117.349 118.600 -0.294 0.000 3.090 101 c HA 0.920 5.490 4.570 0.000 0.000 0.305 101 c C -1.396 172.657 174.090 -0.061 0.000 1.292 101 c CA -1.177 55.014 56.329 -0.231 0.000 1.482 101 c CB 1.710 44.231 42.510 0.019 0.000 1.897 101 c HN 0.771 nan 8.230 nan 0.000 0.469 102 D N 0.797 121.154 120.400 -0.071 0.000 2.457 102 D HA 0.674 5.314 4.640 0.000 0.000 0.240 102 D C -0.481 175.722 176.300 -0.162 0.000 1.041 102 D CA -0.123 53.847 54.000 -0.049 0.000 0.861 102 D CB 2.170 42.959 40.800 -0.019 0.000 1.394 102 D HN 0.891 nan 8.370 nan 0.000 0.473 103 V N -1.166 118.665 119.914 -0.139 0.000 2.604 103 V HA 0.920 5.040 4.120 0.000 0.000 0.305 103 V C 0.700 176.674 176.094 -0.200 0.000 1.043 103 V CA -0.836 61.367 62.300 -0.163 0.000 0.888 103 V CB 1.379 33.103 31.823 -0.166 0.000 0.995 103 V HN 0.502 nan 8.190 nan 0.000 0.429 104 G N 2.043 110.748 108.800 -0.159 0.000 2.553 104 G HA2 0.375 4.335 3.960 0.000 0.000 0.278 104 G HA3 0.375 4.335 3.960 0.000 0.000 0.278 104 G C 1.065 175.890 174.900 -0.126 0.000 1.349 104 G CA 0.093 45.114 45.100 -0.133 0.000 1.037 104 G HN 1.418 nan 8.290 nan 0.000 0.508 105 S N -0.558 115.109 115.700 -0.055 0.000 2.442 105 S HA -0.153 4.317 4.470 0.000 0.000 0.236 105 S C 1.434 176.172 174.600 0.230 0.000 1.007 105 S CA 1.692 59.915 58.200 0.038 0.000 0.965 105 S CB -0.202 63.021 63.200 0.038 0.000 0.773 105 S HN 0.660 nan 8.310 nan 0.000 0.504 106 D N -1.062 119.444 120.400 0.177 0.000 2.340 106 D HA -0.053 4.587 4.640 0.000 0.000 0.220 106 D C -0.010 176.521 176.300 0.385 0.000 1.039 106 D CA -0.249 53.895 54.000 0.240 0.000 0.866 106 D CB -0.963 39.912 40.800 0.126 0.000 0.913 106 D HN 0.517 nan 8.370 nan 0.000 0.523 107 W N 0.418 121.734 121.300 0.028 0.000 3.520 107 W HA -0.247 4.413 4.660 0.000 0.000 0.305 107 W C 0.091 176.629 176.519 0.032 0.000 1.150 107 W CA 0.025 57.392 57.345 0.037 0.000 0.656 107 W CB -2.288 27.187 29.460 0.025 0.000 2.198 107 W HN 0.026 nan 8.180 nan 0.000 1.417 108 R N -0.065 120.535 120.500 0.167 0.000 2.674 108 R HA 0.525 4.865 4.340 0.000 0.000 0.266 108 R C 0.262 176.622 176.300 0.100 0.000 1.016 108 R CA -1.251 54.934 56.100 0.142 0.000 1.062 108 R CB 0.524 30.901 30.300 0.128 0.000 1.142 108 R HN -0.138 nan 8.270 nan 0.000 0.517 109 F N 2.062 122.022 119.950 0.016 0.000 2.623 109 F HA -0.125 4.402 4.527 0.000 0.000 0.386 109 F C 0.531 176.332 175.800 0.002 0.000 1.068 109 F CA 0.357 58.355 58.000 -0.003 0.000 1.265 109 F CB 0.438 39.431 39.000 -0.011 0.000 1.026 109 F HN 0.421 nan 8.300 nan 0.000 0.568 110 L N 6.022 126.671 121.223 -0.956 0.000 2.519 110 L HA 0.410 4.750 4.340 0.000 0.000 0.194 110 L C 0.059 176.298 176.870 -1.052 0.000 1.072 110 L CA 0.884 55.299 54.840 -0.709 0.000 0.845 110 L CB -0.202 41.642 42.059 -0.357 0.000 1.138 110 L HN 0.788 nan 8.230 nan 0.000 0.487 111 R N -1.478 118.321 120.500 -1.169 0.000 2.712 111 R HA 0.656 4.996 4.340 0.000 0.000 0.272 111 R C -1.070 175.122 176.300 -0.180 0.000 1.032 111 R CA -0.488 55.261 56.100 -0.586 0.000 0.874 111 R CB 0.581 30.815 30.300 -0.110 0.000 1.256 111 R HN 0.074 nan 8.270 nan 0.000 0.468 112 G N 0.452 109.377 108.800 0.207 0.000 2.605 112 G HA2 0.743 4.703 3.960 0.000 0.000 0.296 112 G HA3 0.743 4.703 3.960 0.000 0.000 0.296 112 G C -1.791 173.185 174.900 0.126 0.000 1.304 112 G CA -0.943 44.203 45.100 0.077 0.000 0.941 112 G HN 0.605 nan 8.290 nan 0.000 0.475 113 Y N -1.837 118.622 120.300 0.265 0.000 2.609 113 Y HA 0.787 5.337 4.550 0.000 0.000 0.336 113 Y C -0.913 175.222 175.900 0.391 0.000 1.129 113 Y CA -1.558 56.699 58.100 0.261 0.000 1.040 113 Y CB 1.962 40.538 38.460 0.194 0.000 1.310 113 Y HN 0.818 nan 8.280 nan 0.000 0.460 114 H N 0.878 120.222 119.070 0.456 0.000 3.289 114 H HA 0.388 4.944 4.556 0.000 0.000 0.330 114 H C -1.827 173.810 175.328 0.514 0.000 1.187 114 H CA -0.434 55.908 56.048 0.489 0.000 1.601 114 H CB 0.999 30.981 29.762 0.367 0.000 1.997 114 H HN 0.775 nan 8.280 nan 0.000 0.489 115 Q N 3.304 123.293 119.800 0.315 0.000 2.433 115 Q HA 0.415 4.755 4.340 0.000 0.000 0.279 115 Q C -1.516 174.723 176.000 0.398 0.000 1.105 115 Q CA -1.307 54.734 55.803 0.397 0.000 0.815 115 Q CB 2.980 31.902 28.738 0.307 0.000 1.403 115 Q HN 0.478 nan 8.270 nan 0.000 0.435 116 Y N -0.321 120.186 120.300 0.345 0.000 2.492 116 Y HA 0.681 5.231 4.550 0.000 0.000 0.346 116 Y C -1.607 174.492 175.900 0.332 0.000 0.997 116 Y CA -0.533 57.773 58.100 0.343 0.000 1.025 116 Y CB 2.384 41.114 38.460 0.450 0.000 1.263 116 Y HN 0.916 nan 8.280 nan 0.000 0.454 117 A N 3.846 126.828 122.820 0.269 0.000 2.454 117 A HA 0.703 5.023 4.320 0.000 0.000 0.302 117 A C -2.576 175.181 177.584 0.288 0.000 1.079 117 A CA -0.601 51.621 52.037 0.308 0.000 0.731 117 A CB 1.298 20.398 19.000 0.166 0.000 1.299 117 A HN 0.660 nan 8.150 nan 0.000 0.413 118 Y N 1.006 121.393 120.300 0.146 0.000 2.361 118 Y HA 0.438 4.988 4.550 0.000 0.000 0.337 118 Y C -0.306 175.600 175.900 0.009 0.000 0.965 118 Y CA -0.971 57.149 58.100 0.033 0.000 1.091 118 Y CB 1.290 39.728 38.460 -0.037 0.000 1.182 118 Y HN 0.883 nan 8.280 nan 0.000 0.450 119 D N 4.518 124.646 120.400 -0.454 0.000 2.701 119 D HA -0.185 4.455 4.640 0.000 0.000 0.235 119 D C 1.140 177.351 176.300 -0.148 0.000 1.155 119 D CA 2.015 55.794 54.000 -0.369 0.000 0.649 119 D CB -1.118 39.373 40.800 -0.514 0.000 1.050 119 D HN 1.292 nan 8.370 nan 0.000 0.425 120 G N -0.681 108.082 108.800 -0.062 0.000 2.148 120 G HA2 -0.349 3.612 3.960 0.000 0.000 0.254 120 G HA3 -0.349 3.612 3.960 0.000 0.000 0.254 120 G C 0.206 175.122 174.900 0.027 0.000 0.981 120 G CA 0.784 45.876 45.100 -0.012 0.000 0.670 120 G HN 0.492 nan 8.290 nan 0.000 0.528 121 K N 0.409 120.848 120.400 0.065 0.000 2.422 121 K HA 0.365 4.685 4.320 0.000 0.000 0.251 121 K C -0.865 175.848 176.600 0.188 0.000 0.933 121 K CA -1.161 55.188 56.287 0.105 0.000 0.798 121 K CB 1.539 34.092 32.500 0.089 0.000 1.238 121 K HN 0.041 nan 8.250 nan 0.000 0.428 122 D N 1.523 122.030 120.400 0.177 0.000 2.571 122 D HA -0.135 4.505 4.640 0.000 0.000 0.231 122 D C 0.110 176.595 176.300 0.308 0.000 1.133 122 D CA 0.894 55.030 54.000 0.226 0.000 0.862 122 D CB 0.408 41.307 40.800 0.165 0.000 1.179 122 D HN 0.507 nan 8.370 nan 0.000 0.474 123 Y N 2.333 122.777 120.300 0.240 0.000 2.808 123 Y HA 0.392 4.942 4.550 0.000 0.000 0.244 123 Y C 0.047 176.046 175.900 0.165 0.000 1.033 123 Y CA -0.017 58.223 58.100 0.234 0.000 1.415 123 Y CB 0.625 39.286 38.460 0.335 0.000 1.420 123 Y HN 0.423 nan 8.280 nan 0.000 0.484 124 I N 0.918 121.630 120.570 0.236 0.000 2.752 124 I HA 0.675 4.845 4.170 0.000 0.000 0.295 124 I C -1.825 174.566 176.117 0.457 0.000 1.219 124 I CA -0.980 60.412 61.300 0.153 0.000 1.030 124 I CB 2.037 39.957 38.000 -0.134 0.000 1.259 124 I HN 0.241 nan 8.210 nan 0.000 0.423 125 A N 6.184 129.300 122.820 0.494 0.000 2.515 125 A HA 0.660 4.980 4.320 0.000 0.000 0.298 125 A C -1.780 176.121 177.584 0.528 0.000 1.059 125 A CA -0.540 51.821 52.037 0.540 0.000 0.698 125 A CB 1.702 20.908 19.000 0.342 0.000 1.289 125 A HN 0.635 nan 8.150 nan 0.000 0.404 126 L N 1.894 123.345 121.223 0.381 0.000 2.367 126 L HA 0.306 4.646 4.340 0.000 0.000 0.275 126 L C 0.505 177.364 176.870 -0.018 0.000 1.129 126 L CA 0.229 54.970 54.840 -0.165 0.000 0.839 126 L CB 0.249 42.169 42.059 -0.232 0.000 1.133 126 L HN 0.655 nan 8.230 nan 0.000 0.453 127 K N 3.361 123.700 120.400 -0.102 0.000 2.230 127 K HA -0.018 4.302 4.320 0.000 0.000 0.253 127 K C 0.854 177.461 176.600 0.011 0.000 1.008 127 K CA -0.062 56.220 56.287 -0.009 0.000 0.910 127 K CB 0.646 33.131 32.500 -0.025 0.000 0.994 127 K HN 0.737 nan 8.250 nan 0.000 0.495 128 E N 1.202 121.433 120.200 0.051 0.000 2.130 128 E HA -0.240 4.110 4.350 0.000 0.000 0.196 128 E C 0.853 177.496 176.600 0.070 0.000 0.998 128 E CA 1.958 58.405 56.400 0.079 0.000 0.806 128 E CB 0.050 29.792 29.700 0.070 0.000 0.738 128 E HN 0.574 nan 8.360 nan 0.000 0.459 129 D N 0.107 120.527 120.400 0.032 0.000 2.392 129 D HA -0.159 4.481 4.640 0.000 0.000 0.228 129 D C 0.882 177.176 176.300 -0.010 0.000 1.003 129 D CA 0.364 54.378 54.000 0.023 0.000 0.917 129 D CB -0.452 40.353 40.800 0.009 0.000 0.890 129 D HN 0.383 nan 8.370 nan 0.000 0.532 130 L N -1.639 119.560 121.223 -0.039 0.000 3.976 130 L HA -0.326 4.014 4.340 0.000 0.000 0.418 130 L C 1.094 177.865 176.870 -0.164 0.000 1.177 130 L CA 0.676 55.452 54.840 -0.108 0.000 0.968 130 L CB -1.583 40.446 42.059 -0.050 0.000 1.933 130 L HN 0.255 nan 8.230 nan 0.000 0.976 131 R N -1.146 119.257 120.500 -0.161 0.000 2.507 131 R HA 0.186 4.526 4.340 0.000 0.000 0.230 131 R C 0.774 176.978 176.300 -0.160 0.000 0.897 131 R CA 0.761 56.786 56.100 -0.126 0.000 1.006 131 R CB 0.940 31.213 30.300 -0.044 0.000 1.341 131 R HN 0.466 nan 8.270 nan 0.000 0.604 132 S N -0.815 114.756 115.700 -0.216 0.000 2.638 132 S HA 0.577 5.047 4.470 0.000 0.000 0.302 132 S C -1.166 173.252 174.600 -0.304 0.000 1.096 132 S CA -0.903 57.207 58.200 -0.151 0.000 0.953 132 S CB 1.418 64.615 63.200 -0.005 0.000 1.107 132 S HN 0.163 nan 8.310 nan 0.000 0.503 133 W N 0.157 121.511 121.300 0.089 0.000 2.689 133 W HA 0.584 5.244 4.660 0.000 0.000 0.340 133 W C -0.446 176.103 176.519 0.050 0.000 1.060 133 W CA -0.580 56.823 57.345 0.096 0.000 1.218 133 W CB 1.959 31.478 29.460 0.098 0.000 1.410 133 W HN 0.545 nan 8.180 nan 0.000 0.528 134 T N 2.581 117.322 114.554 0.312 0.000 2.788 134 T HA 0.614 4.964 4.350 0.000 0.000 0.296 134 T C -0.383 174.388 174.700 0.119 0.000 1.009 134 T CA -0.430 61.773 62.100 0.170 0.000 0.949 134 T CB 0.546 69.501 68.868 0.144 0.000 0.946 134 T HN 0.472 nan 8.240 nan 0.000 0.453 135 A N 2.236 125.061 122.820 0.009 0.000 2.288 135 A HA 0.762 5.082 4.320 0.000 0.000 0.320 135 A C 1.289 178.810 177.584 -0.106 0.000 1.217 135 A CA -0.633 51.322 52.037 -0.137 0.000 0.840 135 A CB 0.628 19.479 19.000 -0.248 0.000 1.179 135 A HN 0.913 nan 8.150 nan 0.000 0.504 136 A N 2.294 125.048 122.820 -0.109 0.000 1.968 136 A HA 0.260 4.580 4.320 0.000 0.000 0.217 136 A C 0.789 178.356 177.584 -0.030 0.000 1.169 136 A CA 1.900 53.920 52.037 -0.028 0.000 0.638 136 A CB -0.337 18.688 19.000 0.040 0.000 0.812 136 A HN 0.938 nan 8.150 nan 0.000 0.446 137 D N -4.415 115.934 120.400 -0.085 0.000 2.812 137 D HA 0.334 4.974 4.640 0.000 0.000 0.318 137 D C 0.424 176.631 176.300 -0.156 0.000 1.234 137 D CA -0.648 53.317 54.000 -0.058 0.000 0.989 137 D CB -0.183 40.652 40.800 0.058 0.000 1.442 137 D HN -0.164 nan 8.370 nan 0.000 0.537 138 M N -0.047 119.467 119.600 -0.142 0.000 2.374 138 M HA 0.162 4.642 4.480 0.000 0.000 0.264 138 M C 1.836 177.934 176.300 -0.337 0.000 1.067 138 M CA 1.244 56.415 55.300 -0.214 0.000 1.103 138 M CB -1.511 30.992 32.600 -0.161 0.000 1.402 138 M HN 0.642 nan 8.290 nan 0.000 0.444 139 A N 0.512 123.124 122.820 -0.346 0.000 1.854 139 A HA 0.098 4.418 4.320 0.000 0.000 0.214 139 A C 2.446 179.781 177.584 -0.414 0.000 1.192 139 A CA 1.854 53.616 52.037 -0.458 0.000 0.611 139 A CB -0.936 17.774 19.000 -0.485 0.000 0.832 139 A HN 0.438 nan 8.150 nan 0.000 0.442 140 A N -1.282 121.206 122.820 -0.553 0.000 2.019 140 A HA -0.181 4.139 4.320 0.000 0.000 0.219 140 A C 2.099 179.290 177.584 -0.656 0.000 1.164 140 A CA 1.608 53.056 52.037 -0.982 0.000 0.644 140 A CB -0.451 17.890 19.000 -1.098 0.000 0.805 140 A HN 0.516 nan 8.150 nan 0.000 0.449 141 Q N -0.370 119.118 119.800 -0.520 0.000 2.084 141 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 141 Q C 2.450 178.019 176.000 -0.719 0.000 0.978 141 Q CA 2.218 57.680 55.803 -0.568 0.000 0.844 141 Q CB -0.780 27.700 28.738 -0.429 0.000 0.898 141 Q HN 0.901 nan 8.270 nan 0.000 0.426 142 T N -2.230 111.989 114.554 -0.559 0.000 2.821 142 T HA -0.099 4.251 4.350 0.000 0.000 0.267 142 T C 1.958 176.392 174.700 -0.443 0.000 1.046 142 T CA 1.755 63.584 62.100 -0.450 0.000 1.139 142 T CB -0.520 68.017 68.868 -0.551 0.000 0.871 142 T HN 0.098 nan 8.240 nan 0.000 0.454 143 T N 1.669 115.906 114.554 -0.527 0.000 2.746 143 T HA -0.038 4.312 4.350 0.000 0.000 0.267 143 T C 1.881 176.048 174.700 -0.888 0.000 1.039 143 T CA 1.598 63.268 62.100 -0.717 0.000 1.142 143 T CB -0.327 68.057 68.868 -0.807 0.000 0.866 143 T HN 0.568 nan 8.240 nan 0.000 0.444 144 K N 0.360 120.305 120.400 -0.759 0.000 2.032 144 K HA -0.203 4.117 4.320 0.000 0.000 0.209 144 K C 2.067 178.462 176.600 -0.341 0.000 1.048 144 K CA 1.717 57.641 56.287 -0.605 0.000 0.927 144 K CB -0.243 31.989 32.500 -0.447 0.000 0.712 144 K HN 0.579 nan 8.250 nan 0.000 0.441 145 H N -0.402 118.524 119.070 -0.241 0.000 2.387 145 H HA -0.103 4.453 4.556 0.000 0.000 0.299 145 H C 2.166 177.415 175.328 -0.131 0.000 1.090 145 H CA 1.562 57.519 56.048 -0.150 0.000 1.332 145 H CB 0.130 29.807 29.762 -0.143 0.000 1.386 145 H HN 0.206 nan 8.280 nan 0.000 0.516 146 K N 0.237 120.599 120.400 -0.063 0.000 2.057 146 K HA -0.159 4.162 4.320 0.000 0.000 0.206 146 K C 1.450 178.107 176.600 0.096 0.000 1.050 146 K CA 1.292 57.568 56.287 -0.018 0.000 0.935 146 K CB 0.036 32.500 32.500 -0.059 0.000 0.715 146 K HN 0.261 nan 8.250 nan 0.000 0.439 147 W N 1.809 122.959 121.300 -0.249 0.000 2.467 147 W HA -0.004 4.656 4.660 0.000 0.000 0.275 147 W C 1.646 178.082 176.519 -0.137 0.000 1.239 147 W CA 0.530 57.705 57.345 -0.283 0.000 1.266 147 W CB -0.433 28.636 29.460 -0.651 0.000 1.112 147 W HN 0.268 nan 8.180 nan 0.000 0.576 148 E N -0.105 120.155 120.200 0.100 0.000 2.072 148 E HA -0.091 4.259 4.350 0.000 0.000 0.190 148 E C 2.340 178.846 176.600 -0.155 0.000 0.982 148 E CA 1.301 57.753 56.400 0.087 0.000 0.803 148 E CB -0.339 29.433 29.700 0.122 0.000 0.755 148 E HN 0.096 nan 8.360 nan 0.000 0.453 149 A N 1.203 123.947 122.820 -0.128 0.000 1.969 149 A HA 0.014 4.334 4.320 0.000 0.000 0.218 149 A C 2.215 179.640 177.584 -0.265 0.000 1.169 149 A CA 1.396 53.308 52.037 -0.208 0.000 0.635 149 A CB -0.245 18.709 19.000 -0.078 0.000 0.810 149 A HN 0.249 nan 8.150 nan 0.000 0.445 150 A N -1.951 120.797 122.820 -0.121 0.000 2.251 150 A HA 0.235 4.555 4.320 0.000 0.000 0.209 150 A C 0.580 178.185 177.584 0.036 0.000 1.187 150 A CA 0.310 52.330 52.037 -0.028 0.000 0.823 150 A CB -0.561 18.446 19.000 0.011 0.000 0.846 150 A HN 0.582 nan 8.150 nan 0.000 0.486 151 H N -1.508 117.611 119.070 0.080 0.000 2.692 151 H HA -0.138 4.418 4.556 0.000 0.000 0.316 151 H C 1.198 176.566 175.328 0.065 0.000 1.176 151 H CA 0.632 56.732 56.048 0.086 0.000 1.142 151 H CB -2.033 27.756 29.762 0.044 0.000 1.475 151 H HN 0.293 nan 8.280 nan 0.000 0.423 152 V N -0.147 119.850 119.914 0.139 0.000 2.407 152 V HA -0.270 3.850 4.120 0.000 0.000 0.248 152 V C 2.633 178.815 176.094 0.147 0.000 1.055 152 V CA 2.036 64.349 62.300 0.022 0.000 1.049 152 V CB -0.568 31.100 31.823 -0.259 0.000 0.662 152 V HN 0.718 nan 8.190 nan 0.000 0.455 153 A N -0.264 122.762 122.820 0.343 0.000 1.908 153 A HA -0.294 4.026 4.320 0.000 0.000 0.218 153 A C 2.293 179.887 177.584 0.017 0.000 1.181 153 A CA 2.082 54.189 52.037 0.117 0.000 0.627 153 A CB -0.502 18.497 19.000 -0.001 0.000 0.818 153 A HN 0.638 nan 8.150 nan 0.000 0.445 154 E N -0.312 119.927 120.200 0.065 0.000 2.077 154 E HA -0.264 4.086 4.350 0.000 0.000 0.193 154 E C 2.167 178.759 176.600 -0.013 0.000 0.989 154 E CA 1.470 57.881 56.400 0.018 0.000 0.800 154 E CB -0.181 29.539 29.700 0.034 0.000 0.746 154 E HN 0.775 nan 8.360 nan 0.000 0.452 155 Q N 0.131 119.923 119.800 -0.013 0.000 2.084 155 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 155 Q C 2.447 178.416 176.000 -0.052 0.000 0.978 155 Q CA 1.167 56.944 55.803 -0.043 0.000 0.844 155 Q CB -0.031 28.663 28.738 -0.074 0.000 0.898 155 Q HN 0.365 nan 8.270 nan 0.000 0.426 156 L N 0.189 121.366 121.223 -0.077 0.000 2.056 156 L HA -0.172 4.168 4.340 0.000 0.000 0.207 156 L C 2.685 179.550 176.870 -0.008 0.000 1.078 156 L CA 1.043 55.837 54.840 -0.077 0.000 0.749 156 L CB -0.287 41.679 42.059 -0.155 0.000 0.901 156 L HN 0.175 nan 8.230 nan 0.000 0.433 157 R N 0.097 120.566 120.500 -0.052 0.000 2.105 157 R HA -0.212 4.128 4.340 0.000 0.000 0.239 157 R C 2.255 178.495 176.300 -0.100 0.000 1.135 157 R CA 1.486 57.534 56.100 -0.087 0.000 0.967 157 R CB -0.227 30.013 30.300 -0.098 0.000 0.861 157 R HN 0.369 nan 8.270 nan 0.000 0.442 158 A N 0.044 122.832 122.820 -0.053 0.000 1.877 158 A HA -0.231 4.089 4.320 0.000 0.000 0.216 158 A C 2.011 179.589 177.584 -0.010 0.000 1.186 158 A CA 1.459 53.470 52.037 -0.043 0.000 0.620 158 A CB -0.892 18.099 19.000 -0.015 0.000 0.822 158 A HN 0.641 nan 8.150 nan 0.000 0.443 159 Y N 0.634 120.888 120.300 -0.076 0.000 2.133 159 Y HA -0.129 4.421 4.550 0.000 0.000 0.287 159 Y C 1.930 177.823 175.900 -0.012 0.000 1.134 159 Y CA 1.864 59.941 58.100 -0.038 0.000 1.133 159 Y CB -0.429 37.991 38.460 -0.067 0.000 0.987 159 Y HN 0.191 nan 8.280 nan 0.000 0.502 160 L N 0.199 121.336 121.223 -0.144 0.000 2.079 160 L HA -0.213 4.127 4.340 0.000 0.000 0.210 160 L C 2.160 178.900 176.870 -0.217 0.000 1.081 160 L CA 1.947 56.679 54.840 -0.180 0.000 0.752 160 L CB -0.545 41.521 42.059 0.012 0.000 0.896 160 L HN 0.322 nan 8.230 nan 0.000 0.433 161 E N -0.612 119.370 120.200 -0.365 0.000 2.318 161 E HA 0.010 4.360 4.350 0.000 0.000 0.193 161 E C 1.786 178.234 176.600 -0.254 0.000 0.998 161 E CA 0.536 56.593 56.400 -0.570 0.000 0.859 161 E CB 0.213 29.483 29.700 -0.716 0.000 0.812 161 E HN 0.541 nan 8.360 nan 0.000 0.492 162 G N 0.634 109.325 108.800 -0.181 0.000 2.495 162 G HA2 -0.082 3.878 3.960 0.000 0.000 0.219 162 G HA3 -0.082 3.878 3.960 0.000 0.000 0.219 162 G C 1.398 176.264 174.900 -0.056 0.000 1.875 162 G CA 0.401 45.447 45.100 -0.090 0.000 0.757 162 G HN 0.021 nan 8.290 nan 0.000 0.682 163 T N 0.662 115.200 114.554 -0.026 0.000 2.653 163 T HA -0.291 4.059 4.350 0.000 0.000 0.268 163 T C 2.293 177.024 174.700 0.052 0.000 1.035 163 T CA 1.712 63.875 62.100 0.107 0.000 1.154 163 T CB -0.793 68.206 68.868 0.218 0.000 0.862 163 T HN 0.365 nan 8.240 nan 0.000 0.441 164 c N 1.010 119.365 118.600 -0.409 0.000 2.398 164 c HA -0.085 4.485 4.570 0.000 0.000 0.276 164 c C 2.816 176.916 174.090 0.017 0.000 1.222 164 c CA 0.874 57.024 56.329 -0.298 0.000 1.746 164 c CB -1.262 40.921 42.510 -0.545 0.000 2.039 164 c HN 0.425 nan 8.230 nan 0.000 0.470 165 V N 0.511 120.429 119.914 0.005 0.000 2.358 165 V HA -0.174 3.946 4.120 0.000 0.000 0.246 165 V C 2.366 178.482 176.094 0.038 0.000 1.047 165 V CA 2.323 64.660 62.300 0.063 0.000 1.035 165 V CB -0.782 31.107 31.823 0.109 0.000 0.658 165 V HN 0.601 nan 8.190 nan 0.000 0.452 166 E N -1.067 119.142 120.200 0.015 0.000 2.077 166 E HA -0.255 4.095 4.350 0.000 0.000 0.193 166 E C 2.023 178.498 176.600 -0.209 0.000 0.989 166 E CA 1.832 58.182 56.400 -0.084 0.000 0.800 166 E CB -0.207 29.431 29.700 -0.103 0.000 0.746 166 E HN 0.716 nan 8.360 nan 0.000 0.452 167 W N 0.481 121.696 121.300 -0.142 0.000 2.436 167 W HA -0.039 4.621 4.660 0.000 0.000 0.284 167 W C 2.087 178.307 176.519 -0.498 0.000 1.225 167 W CA 0.140 57.274 57.345 -0.352 0.000 1.271 167 W CB -0.353 28.973 29.460 -0.225 0.000 1.114 167 W HN 0.124 nan 8.180 nan 0.000 0.559 168 L N 1.175 122.411 121.223 0.023 0.000 2.046 168 L HA -0.138 4.203 4.340 0.000 0.000 0.208 168 L C 2.250 179.093 176.870 -0.046 0.000 1.077 168 L CA 1.937 56.809 54.840 0.054 0.000 0.747 168 L CB -0.816 41.293 42.059 0.083 0.000 0.896 168 L HN -0.073 nan 8.230 nan 0.000 0.432 169 R N -0.788 119.688 120.500 -0.040 0.000 2.096 169 R HA -0.147 4.193 4.340 0.000 0.000 0.235 169 R C 2.466 178.731 176.300 -0.059 0.000 1.127 169 R CA 1.414 57.538 56.100 0.039 0.000 0.968 169 R CB -0.442 29.915 30.300 0.095 0.000 0.861 169 R HN 0.424 nan 8.270 nan 0.000 0.440 170 R N 0.269 120.634 120.500 -0.224 0.000 2.073 170 R HA -0.176 4.164 4.340 0.000 0.000 0.234 170 R C 1.780 177.987 176.300 -0.154 0.000 1.134 170 R CA 1.630 57.561 56.100 -0.282 0.000 0.952 170 R CB -0.230 29.738 30.300 -0.553 0.000 0.850 170 R HN 0.191 nan 8.270 nan 0.000 0.433 171 Y N 1.052 121.306 120.300 -0.077 0.000 2.224 171 Y HA -0.148 4.402 4.550 0.000 0.000 0.289 171 Y C 2.257 177.894 175.900 -0.439 0.000 1.146 171 Y CA 0.831 58.803 58.100 -0.213 0.000 1.182 171 Y CB -0.683 37.621 38.460 -0.260 0.000 0.983 171 Y HN 0.044 nan 8.280 nan 0.000 0.524 172 L N -0.386 120.738 121.223 -0.164 0.000 2.042 172 L HA -0.228 4.112 4.340 0.000 0.000 0.210 172 L C 2.534 179.318 176.870 -0.143 0.000 1.076 172 L CA 1.803 56.514 54.840 -0.214 0.000 0.749 172 L CB -0.407 41.590 42.059 -0.103 0.000 0.893 172 L HN 0.140 nan 8.230 nan 0.000 0.432 173 E N 0.585 120.741 120.200 -0.073 0.000 2.028 173 E HA -0.183 4.167 4.350 0.000 0.000 0.191 173 E C 1.905 178.454 176.600 -0.086 0.000 0.988 173 E CA 1.408 57.763 56.400 -0.075 0.000 0.799 173 E CB -0.130 29.526 29.700 -0.074 0.000 0.755 173 E HN 0.284 nan 8.360 nan 0.000 0.447 174 N N -0.214 118.448 118.700 -0.063 0.000 2.149 174 N HA -0.090 4.650 4.740 0.000 0.000 0.188 174 N C 1.208 176.702 175.510 -0.027 0.000 1.019 174 N CA 1.523 54.577 53.050 0.008 0.000 0.857 174 N CB -0.439 38.128 38.487 0.133 0.000 0.997 174 N HN 0.283 nan 8.380 nan 0.000 0.426 175 G N 0.468 109.092 108.800 -0.293 0.000 3.805 175 G HA2 0.038 3.998 3.960 0.000 0.000 0.290 175 G HA3 0.038 3.998 3.960 0.000 0.000 0.290 175 G C 1.096 175.778 174.900 -0.363 0.000 1.077 175 G CA -0.261 44.541 45.100 -0.496 0.000 0.852 175 G HN 0.360 nan 8.290 nan 0.000 0.531 176 K N 0.502 120.783 120.400 -0.197 0.000 2.160 176 K HA -0.164 4.156 4.320 0.000 0.000 0.206 176 K C 1.538 178.098 176.600 -0.067 0.000 1.047 176 K CA 1.583 57.802 56.287 -0.114 0.000 0.930 176 K CB -0.077 32.385 32.500 -0.063 0.000 0.720 176 K HN 0.175 nan 8.250 nan 0.000 0.450 177 E N 0.705 120.877 120.200 -0.046 0.000 2.171 177 E HA -0.164 4.186 4.350 0.000 0.000 0.197 177 E C 1.885 178.476 176.600 -0.017 0.000 0.997 177 E CA 2.236 58.630 56.400 -0.011 0.000 0.810 177 E CB -0.179 29.530 29.700 0.015 0.000 0.738 177 E HN 0.775 nan 8.360 nan 0.000 0.467 178 T N -2.832 111.690 114.554 -0.052 0.000 3.098 178 T HA 0.174 4.524 4.350 0.000 0.000 0.246 178 T C 1.872 176.502 174.700 -0.118 0.000 0.983 178 T CA -0.245 61.808 62.100 -0.078 0.000 1.094 178 T CB -0.441 68.398 68.868 -0.047 0.000 1.035 178 T HN -0.002 nan 8.240 nan 0.000 0.456 179 L N 0.859 121.986 121.223 -0.161 0.000 2.127 179 L HA 0.005 4.345 4.340 0.000 0.000 0.211 179 L C 2.291 179.184 176.870 0.038 0.000 1.089 179 L CA 1.387 56.160 54.840 -0.111 0.000 0.757 179 L CB -0.663 41.192 42.059 -0.340 0.000 0.899 179 L HN 0.349 nan 8.230 nan 0.000 0.434 180 Q N -0.320 119.496 119.800 0.025 0.000 2.201 180 Q HA 0.166 4.506 4.340 0.000 0.000 0.217 180 Q C 0.131 176.221 176.000 0.150 0.000 0.860 180 Q CA -0.113 55.773 55.803 0.137 0.000 0.984 180 Q CB 0.641 29.452 28.738 0.123 0.000 1.095 180 Q HN 0.249 nan 8.270 nan 0.000 0.477 181 R N 1.161 121.741 120.500 0.133 0.000 2.599 181 R HA 0.319 4.659 4.340 0.000 0.000 0.295 181 R C -0.758 175.673 176.300 0.219 0.000 0.963 181 R CA -0.176 56.005 56.100 0.135 0.000 0.883 181 R CB 1.374 31.718 30.300 0.073 0.000 1.171 181 R HN 0.040 nan 8.270 nan 0.000 0.450 182 T N -0.055 114.641 114.554 0.237 0.000 2.867 182 T HA 0.349 4.699 4.350 0.000 0.000 0.282 182 T C -0.562 174.318 174.700 0.300 0.000 1.000 182 T CA -0.912 61.389 62.100 0.334 0.000 1.042 182 T CB 1.530 70.565 68.868 0.277 0.000 0.973 182 T HN 0.375 nan 8.240 nan 0.000 0.465 183 D N 2.291 122.922 120.400 0.386 0.000 2.427 183 D HA 0.519 5.159 4.640 0.000 0.000 0.226 183 D C 0.209 176.653 176.300 0.241 0.000 1.076 183 D CA -0.204 53.964 54.000 0.280 0.000 0.849 183 D CB 1.203 42.169 40.800 0.277 0.000 1.052 183 D HN 0.914 nan 8.370 nan 0.000 0.515 184 A N 4.206 127.124 122.820 0.163 0.000 2.498 184 A HA 0.370 4.690 4.320 0.000 0.000 0.239 184 A C -2.011 175.585 177.584 0.021 0.000 1.068 184 A CA -0.841 51.237 52.037 0.067 0.000 0.766 184 A CB -0.145 18.910 19.000 0.091 0.000 1.003 184 A HN 0.322 nan 8.150 nan 0.000 0.497 185 P HA 0.148 nan 4.420 nan 0.000 0.271 185 P C -0.940 176.424 177.300 0.107 0.000 1.216 185 P CA 0.056 63.195 63.100 0.065 0.000 0.776 185 P CB 0.534 32.132 31.700 -0.169 0.000 0.881 186 K N 1.676 122.185 120.400 0.182 0.000 2.234 186 K HA 0.398 4.718 4.320 0.000 0.000 0.277 186 K C 0.544 177.271 176.600 0.212 0.000 1.038 186 K CA -0.396 55.987 56.287 0.160 0.000 0.888 186 K CB 0.802 33.390 32.500 0.147 0.000 1.091 186 K HN 0.499 nan 8.250 nan 0.000 0.467 187 T N 0.065 114.726 114.554 0.179 0.000 2.912 187 T HA 0.507 4.857 4.350 0.000 0.000 0.288 187 T C -0.507 174.351 174.700 0.265 0.000 1.030 187 T CA -0.824 61.397 62.100 0.201 0.000 1.020 187 T CB 1.525 70.453 68.868 0.099 0.000 1.056 187 T HN 0.819 nan 8.240 nan 0.000 0.480 188 H N 0.898 120.084 119.070 0.193 0.000 2.967 188 H HA 0.550 5.106 4.556 0.000 0.000 0.318 188 H C -2.058 173.452 175.328 0.302 0.000 1.375 188 H CA -1.198 54.962 56.048 0.186 0.000 1.132 188 H CB 1.590 31.423 29.762 0.118 0.000 1.848 188 H HN 0.788 nan 8.280 nan 0.000 0.524 189 M N 2.129 121.921 119.600 0.320 0.000 2.464 189 M HA 0.388 4.868 4.480 0.000 0.000 0.308 189 M C -0.957 175.637 176.300 0.490 0.000 1.127 189 M CA -0.508 55.011 55.300 0.365 0.000 0.913 189 M CB 2.296 35.172 32.600 0.460 0.000 1.689 189 M HN 0.908 nan 8.290 nan 0.000 0.445 190 T N -0.698 114.048 114.554 0.320 0.000 2.932 190 T HA 0.531 4.881 4.350 0.000 0.000 0.289 190 T C -0.986 173.484 174.700 -0.383 0.000 1.039 190 T CA -0.688 61.478 62.100 0.109 0.000 1.024 190 T CB 1.658 70.647 68.868 0.201 0.000 1.090 190 T HN 0.735 nan 8.240 nan 0.000 0.496 191 H N 0.900 119.441 119.070 -0.881 0.000 2.589 191 H HA 0.352 4.908 4.556 0.000 0.000 0.351 191 H C -1.282 173.468 175.328 -0.962 0.000 1.074 191 H CA -0.555 54.867 56.048 -1.043 0.000 1.203 191 H CB 1.259 30.147 29.762 -1.456 0.000 1.558 191 H HN 0.792 nan 8.280 nan 0.000 0.522 192 H N 2.946 121.710 119.070 -0.509 0.000 2.924 192 H HA 0.326 4.882 4.556 0.000 0.000 0.333 192 H C -0.555 174.577 175.328 -0.327 0.000 0.979 192 H CA -0.650 55.239 56.048 -0.265 0.000 1.326 192 H CB 1.554 31.193 29.762 -0.204 0.000 1.600 192 H HN 0.661 nan 8.280 nan 0.000 0.520 193 A N 2.748 125.528 122.820 -0.067 0.000 2.404 193 A HA 0.287 4.607 4.320 0.000 0.000 0.273 193 A C 1.378 178.926 177.584 -0.060 0.000 1.144 193 A CA -0.302 51.694 52.037 -0.068 0.000 0.806 193 A CB 0.061 19.072 19.000 0.018 0.000 1.080 193 A HN 0.615 nan 8.150 nan 0.000 0.509 194 V N 0.897 120.758 119.914 -0.089 0.000 3.590 194 V HA 0.337 4.457 4.120 0.000 0.000 0.265 194 V C 0.623 176.677 176.094 -0.067 0.000 1.239 194 V CA 1.127 63.382 62.300 -0.075 0.000 1.117 194 V CB -1.447 30.322 31.823 -0.090 0.000 0.818 194 V HN 1.362 nan 8.190 nan 0.000 0.451 195 S N -1.501 114.154 115.700 -0.074 0.000 2.703 195 S HA 0.353 4.824 4.470 0.000 0.000 0.273 195 S C -0.228 174.291 174.600 -0.136 0.000 1.178 195 S CA 0.062 58.205 58.200 -0.095 0.000 0.838 195 S CB 1.085 64.235 63.200 -0.083 0.000 1.178 195 S HN 0.059 nan 8.310 nan 0.000 0.494 196 D N 0.378 120.623 120.400 -0.259 0.000 2.264 196 D HA 0.049 4.689 4.640 0.000 0.000 0.208 196 D C 0.973 177.060 176.300 -0.354 0.000 0.966 196 D CA 1.628 55.407 54.000 -0.369 0.000 0.864 196 D CB -0.277 40.169 40.800 -0.590 0.000 0.933 196 D HN 0.759 nan 8.370 nan 0.000 0.499 197 H N -1.418 117.646 119.070 -0.010 0.000 3.058 197 H HA 0.356 4.912 4.556 0.000 0.000 0.266 197 H C -0.110 175.201 175.328 -0.027 0.000 1.135 197 H CA -0.272 55.770 56.048 -0.010 0.000 1.174 197 H CB 0.934 30.691 29.762 -0.009 0.000 1.581 197 H HN -0.116 nan 8.280 nan 0.000 0.553 198 E N 0.840 121.055 120.200 0.025 0.000 2.288 198 E HA 0.749 5.099 4.350 0.000 0.000 0.268 198 E C -1.057 175.480 176.600 -0.105 0.000 0.885 198 E CA -0.807 55.569 56.400 -0.041 0.000 0.767 198 E CB 2.483 32.151 29.700 -0.053 0.000 1.220 198 E HN 0.302 nan 8.360 nan 0.000 0.427 199 A N 1.175 123.881 122.820 -0.190 0.000 2.539 199 A HA 0.768 5.088 4.320 0.000 0.000 0.296 199 A C -0.979 176.348 177.584 -0.428 0.000 1.073 199 A CA -0.723 51.106 52.037 -0.346 0.000 0.700 199 A CB 1.823 20.546 19.000 -0.462 0.000 1.296 199 A HN 0.442 nan 8.150 nan 0.000 0.405 200 T N 1.914 116.188 114.554 -0.467 0.000 2.797 200 T HA 0.574 4.924 4.350 0.000 0.000 0.279 200 T C -0.570 173.857 174.700 -0.454 0.000 0.991 200 T CA -0.099 61.770 62.100 -0.385 0.000 0.979 200 T CB 0.454 69.191 68.868 -0.217 0.000 0.943 200 T HN 0.430 nan 8.240 nan 0.000 0.444 201 L N 3.523 124.482 121.223 -0.440 0.000 2.296 201 L HA 0.604 4.944 4.340 0.000 0.000 0.286 201 L C 0.302 177.141 176.870 -0.052 0.000 1.023 201 L CA -0.775 53.879 54.840 -0.309 0.000 0.812 201 L CB 1.450 43.311 42.059 -0.330 0.000 1.223 201 L HN 0.390 nan 8.230 nan 0.000 0.421 202 R N 2.802 123.339 120.500 0.061 0.000 2.393 202 R HA 0.429 4.769 4.340 0.000 0.000 0.315 202 R C -1.243 175.141 176.300 0.140 0.000 0.952 202 R CA -0.443 55.680 56.100 0.037 0.000 0.842 202 R CB 1.591 31.746 30.300 -0.242 0.000 1.163 202 R HN 0.700 nan 8.270 nan 0.000 0.450 203 c N 6.775 125.466 118.600 0.152 0.000 2.265 203 c HA 0.532 5.102 4.570 0.000 0.000 0.332 203 c C -0.912 173.134 174.090 -0.072 0.000 1.248 203 c CA -0.660 55.680 56.329 0.020 0.000 1.727 203 c CB -0.717 41.646 42.510 -0.246 0.000 2.348 203 c HN 0.875 nan 8.230 nan 0.000 0.519 204 W N 4.267 125.498 121.300 -0.116 0.000 2.496 204 W HA 0.609 5.269 4.660 0.000 0.000 0.327 204 W C 0.018 176.559 176.519 0.037 0.000 1.086 204 W CA -0.417 56.901 57.345 -0.046 0.000 1.222 204 W CB 1.370 30.647 29.460 -0.306 0.000 1.304 204 W HN 0.890 nan 8.180 nan 0.000 0.547 205 A N 4.458 127.529 122.820 0.418 0.000 2.375 205 A HA 0.822 5.142 4.320 0.000 0.000 0.291 205 A C -1.386 176.559 177.584 0.601 0.000 1.160 205 A CA -0.554 51.709 52.037 0.377 0.000 0.747 205 A CB 0.431 19.539 19.000 0.179 0.000 1.170 205 A HN 0.678 nan 8.150 nan 0.000 0.458 206 L N 1.066 122.586 121.223 0.495 0.000 2.323 206 L HA 0.607 4.947 4.340 0.000 0.000 0.265 206 L C 1.078 178.103 176.870 0.259 0.000 1.012 206 L CA -0.891 54.170 54.840 0.369 0.000 0.820 206 L CB 1.953 44.188 42.059 0.293 0.000 1.334 206 L HN 0.826 nan 8.230 nan 0.000 0.427 207 S N 1.199 116.942 115.700 0.071 0.000 3.549 207 S HA -0.215 4.255 4.470 0.000 0.000 0.366 207 S C -0.252 174.408 174.600 0.099 0.000 1.012 207 S CA 0.684 58.898 58.200 0.024 0.000 1.141 207 S CB -1.204 62.032 63.200 0.061 0.000 0.910 207 S HN 0.461 nan 8.310 nan 0.000 0.471 208 F N -0.520 119.506 119.950 0.127 0.000 2.450 208 F HA 0.835 5.362 4.527 0.000 0.000 0.328 208 F C -0.483 175.521 175.800 0.341 0.000 1.068 208 F CA -1.503 56.549 58.000 0.086 0.000 1.007 208 F CB 0.617 39.483 39.000 -0.223 0.000 1.251 208 F HN 0.133 nan 8.300 nan 0.000 0.492 209 Y N 2.159 122.764 120.300 0.508 0.000 2.436 209 Y HA 0.433 4.983 4.550 0.000 0.000 0.327 209 Y C -2.909 173.320 175.900 0.548 0.000 1.138 209 Y CA -2.232 56.181 58.100 0.523 0.000 1.042 209 Y CB 2.193 40.856 38.460 0.339 0.000 1.302 209 Y HN 0.540 nan 8.280 nan 0.000 0.439 210 P HA 0.165 nan 4.420 nan 0.000 0.286 210 P C -0.066 177.239 177.300 0.008 0.000 1.293 210 P CA 0.541 63.304 63.100 -0.560 0.000 0.770 210 P CB 0.884 32.272 31.700 -0.521 0.000 1.206 211 A N -1.005 121.594 122.820 -0.370 0.000 1.968 211 A HA -0.100 4.220 4.320 0.000 0.000 0.217 211 A C 1.151 178.717 177.584 -0.030 0.000 1.169 211 A CA 0.995 52.753 52.037 -0.464 0.000 0.638 211 A CB -1.130 17.042 19.000 -1.380 0.000 0.812 211 A HN 0.588 nan 8.150 nan 0.000 0.446 212 E N -0.025 120.095 120.200 -0.133 0.000 2.529 212 E HA 0.343 4.693 4.350 0.000 0.000 0.259 212 E C -0.469 176.079 176.600 -0.086 0.000 0.966 212 E CA 0.586 56.909 56.400 -0.128 0.000 0.937 212 E CB -0.043 29.545 29.700 -0.187 0.000 0.923 212 E HN 0.427 nan 8.360 nan 0.000 0.468 213 I N 2.572 123.088 120.570 -0.091 0.000 2.836 213 I HA 0.290 4.460 4.170 0.000 0.000 0.298 213 I C -1.499 174.550 176.117 -0.114 0.000 1.600 213 I CA -0.321 60.906 61.300 -0.122 0.000 0.972 213 I CB 2.094 39.910 38.000 -0.307 0.000 1.385 213 I HN 0.488 nan 8.210 nan 0.000 0.520 214 T N 6.051 120.537 114.554 -0.113 0.000 2.928 214 T HA 0.572 4.922 4.350 0.000 0.000 0.296 214 T C -1.016 173.630 174.700 -0.090 0.000 1.000 214 T CA -0.432 61.616 62.100 -0.087 0.000 0.989 214 T CB 1.349 70.177 68.868 -0.067 0.000 1.005 214 T HN 0.288 nan 8.240 nan 0.000 0.442 215 L N 3.078 124.250 121.223 -0.086 0.000 2.333 215 L HA 0.709 5.049 4.340 0.000 0.000 0.280 215 L C -0.139 176.680 176.870 -0.084 0.000 1.004 215 L CA -0.729 54.044 54.840 -0.110 0.000 0.820 215 L CB 1.951 43.938 42.059 -0.120 0.000 1.247 215 L HN 0.602 nan 8.230 nan 0.000 0.416 216 T N 0.334 114.833 114.554 -0.091 0.000 2.912 216 T HA 0.421 4.771 4.350 0.000 0.000 0.299 216 T C -1.244 173.458 174.700 0.004 0.000 1.052 216 T CA -0.546 61.551 62.100 -0.005 0.000 0.996 216 T CB 1.483 70.364 68.868 0.023 0.000 1.070 216 T HN 0.329 nan 8.240 nan 0.000 0.465 217 W N 1.785 123.174 121.300 0.149 0.000 2.496 217 W HA 0.582 5.242 4.660 0.000 0.000 0.327 217 W C 0.330 176.961 176.519 0.186 0.000 1.086 217 W CA -0.542 56.921 57.345 0.197 0.000 1.222 217 W CB 1.221 30.780 29.460 0.165 0.000 1.304 217 W HN 0.387 nan 8.180 nan 0.000 0.547 218 Q N 2.697 122.829 119.800 0.552 0.000 2.394 218 Q HA 0.451 4.791 4.340 0.000 0.000 0.273 218 Q C -0.715 175.432 176.000 0.245 0.000 1.089 218 Q CA -1.234 54.756 55.803 0.311 0.000 0.812 218 Q CB 2.844 31.719 28.738 0.229 0.000 1.353 218 Q HN 0.254 nan 8.270 nan 0.000 0.438 219 R N 2.278 122.802 120.500 0.040 0.000 2.409 219 R HA 0.139 4.479 4.340 0.000 0.000 0.313 219 R C -1.163 175.046 176.300 -0.151 0.000 0.953 219 R CA -0.089 55.860 56.100 -0.252 0.000 0.849 219 R CB 0.607 30.718 30.300 -0.315 0.000 1.171 219 R HN 0.738 nan 8.270 nan 0.000 0.458 220 D N 3.379 123.690 120.400 -0.148 0.000 2.689 220 D HA -0.183 4.457 4.640 0.000 0.000 0.237 220 D C 0.719 177.008 176.300 -0.019 0.000 1.148 220 D CA 1.804 55.763 54.000 -0.068 0.000 0.656 220 D CB -0.954 39.800 40.800 -0.077 0.000 1.050 220 D HN 1.058 nan 8.370 nan 0.000 0.426 221 G N -0.023 108.788 108.800 0.019 0.000 2.166 221 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 221 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 221 G C 0.077 174.974 174.900 -0.005 0.000 0.986 221 G CA 0.861 45.975 45.100 0.023 0.000 0.683 221 G HN 0.664 nan 8.290 nan 0.000 0.527 222 E N 0.853 121.052 120.200 -0.002 0.000 2.224 222 E HA 0.512 4.862 4.350 0.000 0.000 0.265 222 E C -0.406 176.205 176.600 0.017 0.000 0.878 222 E CA -0.937 55.459 56.400 -0.007 0.000 0.759 222 E CB 0.819 30.513 29.700 -0.009 0.000 1.164 222 E HN 0.043 nan 8.360 nan 0.000 0.414 223 D N 3.114 123.518 120.400 0.007 0.000 2.571 223 D HA -0.011 4.629 4.640 0.000 0.000 0.231 223 D C -0.553 175.793 176.300 0.077 0.000 1.133 223 D CA 0.841 54.867 54.000 0.043 0.000 0.862 223 D CB 0.610 41.419 40.800 0.015 0.000 1.179 223 D HN 0.427 nan 8.370 nan 0.000 0.474 224 Q N 0.582 120.466 119.800 0.140 0.000 2.323 224 Q HA 0.355 4.695 4.340 0.000 0.000 0.271 224 Q C -0.001 176.089 176.000 0.149 0.000 1.048 224 Q CA -0.536 55.349 55.803 0.136 0.000 0.792 224 Q CB 1.341 30.179 28.738 0.168 0.000 1.280 224 Q HN 0.531 nan 8.270 nan 0.000 0.441 225 T N -0.795 113.817 114.554 0.096 0.000 2.964 225 T HA 0.185 4.535 4.350 0.000 0.000 0.249 225 T C 0.466 175.199 174.700 0.055 0.000 1.000 225 T CA -0.245 61.906 62.100 0.084 0.000 0.992 225 T CB 0.334 69.237 68.868 0.057 0.000 1.087 225 T HN 0.435 nan 8.240 nan 0.000 0.489 226 Q N 2.119 121.944 119.800 0.042 0.000 2.395 226 Q HA 0.091 4.431 4.340 0.000 0.000 0.271 226 Q C 0.028 176.030 176.000 0.002 0.000 1.026 226 Q CA 0.574 56.389 55.803 0.021 0.000 0.900 226 Q CB 0.208 28.958 28.738 0.021 0.000 1.266 226 Q HN 0.439 nan 8.270 nan 0.000 0.430 227 D N 0.155 120.546 120.400 -0.016 0.000 2.911 227 D HA -0.160 4.480 4.640 0.000 0.000 0.227 227 D C 0.159 176.410 176.300 -0.082 0.000 1.164 227 D CA 1.609 55.578 54.000 -0.052 0.000 0.782 227 D CB -1.257 39.499 40.800 -0.072 0.000 1.094 227 D HN 0.723 nan 8.370 nan 0.000 0.425 228 T N -2.639 111.895 114.554 -0.032 0.000 2.940 228 T HA 0.665 5.015 4.350 0.000 0.000 0.288 228 T C -0.437 174.294 174.700 0.052 0.000 1.045 228 T CA -0.778 61.316 62.100 -0.009 0.000 1.018 228 T CB 3.562 72.480 68.868 0.084 0.000 1.151 228 T HN 0.149 nan 8.240 nan 0.000 0.529 229 E N 0.795 121.071 120.200 0.126 0.000 2.311 229 E HA 0.511 4.861 4.350 0.000 0.000 0.281 229 E C -1.641 175.044 176.600 0.141 0.000 0.905 229 E CA -1.006 55.468 56.400 0.123 0.000 0.778 229 E CB 1.534 31.329 29.700 0.158 0.000 1.240 229 E HN 0.858 nan 8.360 nan 0.000 0.410 230 L N 3.090 124.301 121.223 -0.021 0.000 2.376 230 L HA 0.757 5.097 4.340 0.000 0.000 0.275 230 L C -0.409 176.250 176.870 -0.351 0.000 0.987 230 L CA -1.054 53.701 54.840 -0.142 0.000 0.828 230 L CB 1.419 43.449 42.059 -0.048 0.000 1.249 230 L HN 0.348 nan 8.230 nan 0.000 0.409 231 V N -0.206 119.283 119.914 -0.709 0.000 3.083 231 V HA 0.441 4.561 4.120 0.000 0.000 0.306 231 V C 0.460 176.327 176.094 -0.378 0.000 1.077 231 V CA -0.595 61.315 62.300 -0.652 0.000 1.073 231 V CB 0.865 32.073 31.823 -1.025 0.000 1.081 231 V HN 0.869 nan 8.190 nan 0.000 0.474 232 E N 1.241 121.287 120.200 -0.258 0.000 2.398 232 E HA 0.158 4.508 4.350 0.000 0.000 0.263 232 E C 0.146 176.679 176.600 -0.112 0.000 1.046 232 E CA -0.009 56.300 56.400 -0.151 0.000 0.908 232 E CB 0.638 30.272 29.700 -0.111 0.000 0.963 232 E HN 0.838 nan 8.360 nan 0.000 0.431 233 T N 3.645 118.171 114.554 -0.046 0.000 2.902 233 T HA 0.101 4.451 4.350 0.000 0.000 0.301 233 T C 0.564 175.303 174.700 0.066 0.000 1.012 233 T CA 0.209 62.336 62.100 0.046 0.000 1.151 233 T CB 0.142 69.049 68.868 0.065 0.000 0.946 233 T HN 0.375 nan 8.240 nan 0.000 0.542 234 R N 3.109 123.686 120.500 0.128 0.000 2.744 234 R HA 0.578 4.918 4.340 0.000 0.000 0.279 234 R C -3.265 173.157 176.300 0.204 0.000 0.977 234 R CA -2.498 53.685 56.100 0.139 0.000 0.906 234 R CB 1.456 31.794 30.300 0.063 0.000 1.197 234 R HN 0.276 nan 8.270 nan 0.000 0.463 235 P HA 0.085 nan 4.420 nan 0.000 0.276 235 P C -0.019 177.192 177.300 -0.148 0.000 1.230 235 P CA -0.141 62.880 63.100 -0.132 0.000 0.776 235 P CB 1.669 33.314 31.700 -0.091 0.000 0.888 236 A N 3.152 125.820 122.820 -0.254 0.000 2.067 236 A HA 0.267 4.587 4.320 0.000 0.000 0.217 236 A C 1.690 179.205 177.584 -0.115 0.000 1.156 236 A CA 1.493 53.449 52.037 -0.136 0.000 0.683 236 A CB -1.211 17.703 19.000 -0.144 0.000 0.808 236 A HN 0.698 nan 8.150 nan 0.000 0.455 237 G N -0.139 108.564 108.800 -0.161 0.000 2.218 237 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 237 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 237 G C 0.290 175.127 174.900 -0.105 0.000 0.994 237 G CA 0.735 45.770 45.100 -0.109 0.000 0.637 237 G HN 0.833 nan 8.290 nan 0.000 0.505 238 D N -0.201 120.125 120.400 -0.123 0.000 2.501 238 D HA 0.465 5.105 4.640 0.000 0.000 0.226 238 D C 1.644 177.882 176.300 -0.102 0.000 1.198 238 D CA 0.496 54.441 54.000 -0.092 0.000 0.830 238 D CB -0.198 40.560 40.800 -0.069 0.000 1.014 238 D HN 1.555 nan 8.370 nan 0.000 0.496 239 G N 0.029 108.737 108.800 -0.154 0.000 2.234 239 G HA2 -0.269 3.691 3.960 0.000 0.000 0.235 239 G HA3 -0.269 3.691 3.960 0.000 0.000 0.235 239 G C 0.582 175.360 174.900 -0.202 0.000 0.997 239 G CA 0.369 45.395 45.100 -0.124 0.000 0.623 239 G HN 0.809 nan 8.290 nan 0.000 0.514 240 T N -1.306 113.079 114.554 -0.283 0.000 2.884 240 T HA 0.799 5.149 4.350 0.000 0.000 0.277 240 T C -0.046 174.195 174.700 -0.764 0.000 0.976 240 T CA -0.628 61.297 62.100 -0.293 0.000 0.956 240 T CB 1.998 70.799 68.868 -0.111 0.000 1.113 240 T HN 0.408 nan 8.240 nan 0.000 0.554 241 F N -0.398 119.296 119.950 -0.427 0.000 2.631 241 F HA 0.630 5.157 4.527 0.000 0.000 0.328 241 F C 0.404 175.644 175.800 -0.932 0.000 1.067 241 F CA -0.988 56.627 58.000 -0.641 0.000 0.969 241 F CB 2.279 40.893 39.000 -0.643 0.000 1.332 241 F HN 0.574 nan 8.300 nan 0.000 0.490 242 Q N 0.819 120.470 119.800 -0.249 0.000 2.456 242 Q HA 0.659 4.999 4.340 0.000 0.000 0.283 242 Q C -1.491 174.684 176.000 0.291 0.000 1.084 242 Q CA -1.326 54.523 55.803 0.077 0.000 0.801 242 Q CB 3.865 32.719 28.738 0.194 0.000 1.434 242 Q HN 0.536 nan 8.270 nan 0.000 0.419 243 K N 1.140 121.781 120.400 0.402 0.000 2.639 243 K HA 0.442 4.762 4.320 0.000 0.000 0.279 243 K C -2.092 174.598 176.600 0.150 0.000 0.976 243 K CA -0.572 55.827 56.287 0.186 0.000 0.861 243 K CB 1.864 34.501 32.500 0.228 0.000 1.436 243 K HN 0.781 nan 8.250 nan 0.000 0.400 244 W N 0.767 121.958 121.300 -0.181 0.000 3.137 244 W HA 0.805 5.465 4.660 0.000 0.000 0.324 244 W C -2.023 174.358 176.519 -0.229 0.000 1.253 244 W CA -1.049 56.068 57.345 -0.380 0.000 1.183 244 W CB 1.334 30.185 29.460 -1.014 0.000 1.424 244 W HN 0.698 nan 8.180 nan 0.000 0.566 245 A N 1.393 124.446 122.820 0.387 0.000 2.422 245 A HA 0.888 5.208 4.320 0.000 0.000 0.302 245 A C -1.328 176.676 177.584 0.700 0.000 1.041 245 A CA -0.438 51.881 52.037 0.470 0.000 0.708 245 A CB 1.388 20.520 19.000 0.219 0.000 1.257 245 A HN 1.323 nan 8.150 nan 0.000 0.414 246 A N 0.818 124.013 122.820 0.625 0.000 2.423 246 A HA 0.904 5.224 4.320 0.000 0.000 0.304 246 A C -1.045 176.489 177.584 -0.084 0.000 1.104 246 A CA -0.675 51.526 52.037 0.273 0.000 0.757 246 A CB 1.725 20.740 19.000 0.026 0.000 1.313 246 A HN 2.098 nan 8.150 nan 0.000 0.423 247 V N 1.245 120.848 119.914 -0.518 0.000 2.888 247 V HA 0.591 4.711 4.120 0.000 0.000 0.309 247 V C -1.241 174.509 176.094 -0.574 0.000 1.114 247 V CA -0.463 61.425 62.300 -0.688 0.000 0.940 247 V CB 2.227 33.283 31.823 -1.279 0.000 1.021 247 V HN 0.842 nan 8.190 nan 0.000 0.426 248 V N 6.536 126.199 119.914 -0.417 0.000 2.407 248 V HA 0.692 4.812 4.120 0.000 0.000 0.278 248 V C -0.025 175.826 176.094 -0.405 0.000 1.037 248 V CA 0.076 62.165 62.300 -0.352 0.000 0.900 248 V CB 1.490 33.187 31.823 -0.211 0.000 0.983 248 V HN 0.964 nan 8.190 nan 0.000 0.459 249 V N 3.509 123.164 119.914 -0.433 0.000 3.130 249 V HA 0.763 4.883 4.120 0.000 0.000 0.310 249 V C -2.987 172.996 176.094 -0.185 0.000 1.158 249 V CA -2.973 59.083 62.300 -0.407 0.000 1.029 249 V CB 2.296 33.647 31.823 -0.787 0.000 1.057 249 V HN 0.631 nan 8.190 nan 0.000 0.436 250 P HA 0.304 nan 4.420 nan 0.000 0.276 250 P C -0.235 177.080 177.300 0.026 0.000 1.243 250 P CA 0.299 63.403 63.100 0.007 0.000 0.768 250 P CB 0.634 32.362 31.700 0.047 0.000 0.856 251 S N 2.755 118.480 115.700 0.042 0.000 2.575 251 S HA 0.285 4.755 4.470 0.000 0.000 0.295 251 S C 1.615 176.271 174.600 0.094 0.000 1.267 251 S CA 1.067 59.312 58.200 0.075 0.000 1.074 251 S CB -0.476 62.776 63.200 0.088 0.000 0.829 251 S HN 0.905 nan 8.310 nan 0.000 0.497 252 G N 2.508 111.377 108.800 0.114 0.000 2.232 252 G HA2 -0.194 3.766 3.960 0.000 0.000 0.226 252 G HA3 -0.194 3.766 3.960 0.000 0.000 0.226 252 G C 0.459 175.436 174.900 0.129 0.000 0.996 252 G CA -0.191 44.976 45.100 0.112 0.000 0.626 252 G HN 0.578 nan 8.290 nan 0.000 0.509 253 Q N 0.167 120.054 119.800 0.145 0.000 2.198 253 Q HA 0.313 4.653 4.340 0.000 0.000 0.209 253 Q C 1.677 177.855 176.000 0.298 0.000 0.848 253 Q CA 0.490 56.410 55.803 0.195 0.000 0.974 253 Q CB 0.583 29.444 28.738 0.204 0.000 1.115 253 Q HN 0.646 nan 8.270 nan 0.000 0.494 254 E N 0.961 121.316 120.200 0.258 0.000 2.130 254 E HA -0.194 4.156 4.350 0.000 0.000 0.196 254 E C 1.649 178.506 176.600 0.428 0.000 0.998 254 E CA 1.107 57.693 56.400 0.311 0.000 0.806 254 E CB 0.067 29.967 29.700 0.334 0.000 0.738 254 E HN 0.307 nan 8.360 nan 0.000 0.459 255 Q N 0.024 120.021 119.800 0.328 0.000 2.364 255 Q HA -0.101 4.239 4.340 0.000 0.000 0.209 255 Q C 1.822 177.947 176.000 0.208 0.000 0.977 255 Q CA 0.818 56.774 55.803 0.254 0.000 0.885 255 Q CB -0.073 28.764 28.738 0.164 0.000 0.941 255 Q HN 0.333 nan 8.270 nan 0.000 0.464 256 R N -0.558 120.054 120.500 0.186 0.000 2.235 256 R HA -0.028 4.312 4.340 0.000 0.000 0.213 256 R C 0.008 176.229 176.300 -0.131 0.000 1.059 256 R CA 0.413 56.492 56.100 -0.034 0.000 0.997 256 R CB 0.174 30.340 30.300 -0.224 0.000 0.884 256 R HN 0.145 nan 8.270 nan 0.000 0.462 257 Y N 0.395 120.801 120.300 0.177 0.000 2.323 257 Y HA 0.236 4.786 4.550 0.000 0.000 0.331 257 Y C 0.589 176.722 175.900 0.388 0.000 1.092 257 Y CA -0.805 57.459 58.100 0.273 0.000 1.150 257 Y CB 1.650 40.214 38.460 0.173 0.000 1.200 257 Y HN -0.127 nan 8.280 nan 0.000 0.472 258 T N -0.809 114.070 114.554 0.541 0.000 2.893 258 T HA 0.471 4.821 4.350 0.000 0.000 0.293 258 T C -1.079 173.638 174.700 0.029 0.000 1.027 258 T CA -0.860 61.390 62.100 0.251 0.000 0.988 258 T CB 1.144 70.067 68.868 0.090 0.000 1.043 258 T HN 0.799 nan 8.240 nan 0.000 0.461 259 c N 4.509 122.852 118.600 -0.429 0.000 2.303 259 c HA 0.585 5.155 4.570 0.000 0.000 0.326 259 c C -0.306 173.398 174.090 -0.643 0.000 1.285 259 c CA -0.407 55.458 56.329 -0.773 0.000 1.675 259 c CB -0.865 41.033 42.510 -1.019 0.000 2.289 259 c HN 0.995 nan 8.230 nan 0.000 0.512 260 H N 4.605 123.522 119.070 -0.254 0.000 2.481 260 H HA 0.482 5.038 4.556 0.000 0.000 0.333 260 H C -0.719 174.520 175.328 -0.149 0.000 1.066 260 H CA -0.323 55.640 56.048 -0.142 0.000 1.209 260 H CB 1.688 31.399 29.762 -0.084 0.000 1.445 260 H HN 0.500 nan 8.280 nan 0.000 0.488 261 V N 4.428 124.311 119.914 -0.050 0.000 2.409 261 V HA 0.199 4.319 4.120 0.000 0.000 0.291 261 V C -0.172 175.902 176.094 -0.032 0.000 1.020 261 V CA -0.736 61.523 62.300 -0.070 0.000 0.848 261 V CB 1.682 33.449 31.823 -0.094 0.000 0.990 261 V HN 0.729 nan 8.190 nan 0.000 0.430 262 Q N 3.261 123.037 119.800 -0.039 0.000 2.333 262 Q HA 0.711 5.051 4.340 0.000 0.000 0.267 262 Q C -1.143 174.853 176.000 -0.008 0.000 1.012 262 Q CA -0.652 55.139 55.803 -0.020 0.000 0.824 262 Q CB 2.614 31.332 28.738 -0.034 0.000 1.290 262 Q HN 0.868 nan 8.270 nan 0.000 0.449 263 H N -0.240 118.768 119.070 -0.104 0.000 3.079 263 H HA 0.048 4.604 4.556 0.000 0.000 0.356 263 H C -0.132 175.164 175.328 -0.052 0.000 1.221 263 H CA -0.429 55.550 56.048 -0.114 0.000 1.185 263 H CB 1.350 31.016 29.762 -0.160 0.000 1.882 263 H HN 0.746 nan 8.280 nan 0.000 0.543 264 E N 1.895 121.836 120.200 -0.431 0.000 2.409 264 E HA -0.030 4.320 4.350 0.000 0.000 0.198 264 E C 1.155 177.758 176.600 0.005 0.000 1.024 264 E CA 0.965 57.256 56.400 -0.182 0.000 0.861 264 E CB 0.102 29.675 29.700 -0.211 0.000 0.788 264 E HN 0.627 nan 8.360 nan 0.000 0.521 265 G N 0.978 109.913 108.800 0.226 0.000 2.920 265 G HA2 0.124 4.084 3.960 0.000 0.000 0.208 265 G HA3 0.124 4.084 3.960 0.000 0.000 0.208 265 G C 0.338 175.353 174.900 0.191 0.000 1.159 265 G CA -0.257 45.021 45.100 0.296 0.000 0.784 265 G HN 0.099 nan 8.290 nan 0.000 0.535 266 L N 0.470 121.784 121.223 0.151 0.000 2.305 266 L HA 0.316 4.656 4.340 0.000 0.000 0.284 266 L C -1.452 175.451 176.870 0.056 0.000 1.013 266 L CA -1.861 53.034 54.840 0.091 0.000 0.819 266 L CB 2.390 44.497 42.059 0.079 0.000 1.227 266 L HN -0.113 nan 8.230 nan 0.000 0.417 267 P HA -0.151 nan 4.420 nan 0.000 0.216 267 P C -0.574 176.742 177.300 0.026 0.000 1.153 267 P CA 1.347 64.468 63.100 0.034 0.000 0.858 267 P CB 0.149 31.869 31.700 0.033 0.000 0.789 268 K N -2.015 118.402 120.400 0.027 0.000 2.508 268 K HA 0.463 4.783 4.320 0.000 0.000 0.260 268 K C -3.057 173.559 176.600 0.026 0.000 0.949 268 K CA -2.342 53.959 56.287 0.023 0.000 0.834 268 K CB 1.544 34.058 32.500 0.022 0.000 1.365 268 K HN -0.271 nan 8.250 nan 0.000 0.437 269 P HA 0.020 nan 4.420 nan 0.000 0.266 269 P C -0.485 176.831 177.300 0.026 0.000 1.195 269 P CA -0.144 62.973 63.100 0.028 0.000 0.768 269 P CB 0.636 32.359 31.700 0.039 0.000 0.838 270 L N 2.080 123.306 121.223 0.005 0.000 2.399 270 L HA 0.380 4.720 4.340 0.000 0.000 0.266 270 L C 0.802 177.631 176.870 -0.067 0.000 1.114 270 L CA -0.072 54.757 54.840 -0.018 0.000 0.804 270 L CB 0.884 42.929 42.059 -0.024 0.000 1.146 270 L HN 0.359 nan 8.230 nan 0.000 0.451 271 T N 3.249 117.746 114.554 -0.095 0.000 2.890 271 T HA 0.580 4.930 4.350 0.000 0.000 0.295 271 T C -0.598 174.008 174.700 -0.157 0.000 0.993 271 T CA -0.442 61.524 62.100 -0.223 0.000 0.979 271 T CB 1.272 70.047 68.868 -0.155 0.000 0.967 271 T HN 0.117 nan 8.240 nan 0.000 0.441 272 L N 2.897 124.004 121.223 -0.194 0.000 2.334 272 L HA 0.723 5.063 4.340 0.000 0.000 0.276 272 L C 0.216 177.088 176.870 0.003 0.000 1.014 272 L CA -0.600 54.200 54.840 -0.066 0.000 0.815 272 L CB 1.638 43.673 42.059 -0.040 0.000 1.268 272 L HN 0.413 nan 8.230 nan 0.000 0.428 273 R N 1.644 122.202 120.500 0.096 0.000 2.604 273 R HA 0.237 4.577 4.340 0.000 0.000 0.281 273 R C -1.423 175.030 176.300 0.254 0.000 1.020 273 R CA -0.674 55.544 56.100 0.197 0.000 0.899 273 R CB 1.657 32.038 30.300 0.133 0.000 1.205 273 R HN 0.759 nan 8.270 nan 0.000 0.450 274 W N 4.671 126.073 121.300 0.169 0.000 2.181 274 W HA 0.051 4.711 4.660 0.000 0.000 0.335 274 W C -0.230 176.342 176.519 0.089 0.000 1.310 274 W CA 0.303 57.732 57.345 0.141 0.000 1.226 274 W CB 0.636 30.201 29.460 0.175 0.000 1.155 274 W HN 0.729 nan 8.180 nan 0.000 0.565 275 E N 0.000 119.547 120.200 -1.088 0.000 2.725 275 E HA 0.000 4.350 4.350 0.000 0.000 0.291 275 E CA 0.000 55.858 56.400 -0.904 0.000 0.976 275 E CB 0.000 28.979 29.700 -1.201 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440