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 1jht_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 GEDQTXXTEL 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 0.000 174.759 174.900 -0.235 0.000 0.946 1 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 2 S N 0.184 115.730 115.700 -0.256 0.000 2.593 2 S HA 0.634 5.104 4.470 -0.000 0.000 0.269 2 S C -0.512 173.772 174.600 -0.527 0.000 1.334 2 S CA -0.166 57.889 58.200 -0.242 0.000 1.015 2 S CB 0.383 63.506 63.200 -0.128 0.000 0.912 2 S HN 0.522 nan 8.310 nan 0.000 0.541 3 H N -0.266 118.792 119.070 -0.020 0.000 3.008 3 H HA 0.629 5.185 4.556 -0.000 0.000 0.354 3 H C -0.668 174.648 175.328 -0.021 0.000 1.252 3 H CA -0.641 55.377 56.048 -0.051 0.000 1.117 3 H CB 1.841 31.500 29.762 -0.171 0.000 1.857 3 H HN 0.709 nan 8.280 nan 0.000 0.547 4 S N 0.756 116.553 115.700 0.162 0.000 2.570 4 S HA 0.601 5.071 4.470 -0.000 0.000 0.270 4 S C -0.947 173.761 174.600 0.180 0.000 1.149 4 S CA -0.967 57.331 58.200 0.163 0.000 0.837 4 S CB 2.694 66.014 63.200 0.201 0.000 1.124 4 S HN 0.591 nan 8.310 nan 0.000 0.465 5 M N 1.816 121.536 119.600 0.201 0.000 2.259 5 M HA 0.652 5.132 4.480 -0.000 0.000 0.304 5 M C -1.450 174.990 176.300 0.234 0.000 1.019 5 M CA -0.302 55.132 55.300 0.223 0.000 0.922 5 M CB 1.614 34.364 32.600 0.251 0.000 1.600 5 M HN 0.899 nan 8.290 nan 0.000 0.433 6 R N 3.009 123.603 120.500 0.157 0.000 2.673 6 R HA 0.521 4.861 4.340 -0.000 0.000 0.281 6 R C -2.087 174.027 176.300 -0.311 0.000 0.991 6 R CA -0.555 55.538 56.100 -0.012 0.000 0.896 6 R CB 2.319 32.573 30.300 -0.076 0.000 1.201 6 R HN 0.653 nan 8.270 nan 0.000 0.457 7 Y N 1.801 121.860 120.300 -0.401 0.000 2.364 7 Y HA 0.469 5.019 4.550 -0.000 0.000 0.340 7 Y C -0.672 174.645 175.900 -0.971 0.000 0.975 7 Y CA -0.553 57.171 58.100 -0.628 0.000 1.089 7 Y CB 1.457 39.469 38.460 -0.746 0.000 1.192 7 Y HN 0.394 nan 8.280 nan 0.000 0.454 8 F N 3.846 123.484 119.950 -0.520 0.000 2.493 8 F HA 0.553 5.080 4.527 0.000 0.000 0.329 8 F C -1.129 174.273 175.800 -0.663 0.000 1.126 8 F CA -0.996 56.773 58.000 -0.385 0.000 0.937 8 F CB 0.986 39.890 39.000 -0.160 0.000 1.146 8 F HN 0.214 nan 8.300 nan 0.000 0.442 9 F N 0.742 120.715 119.950 0.039 0.000 2.507 9 F HA 0.646 5.173 4.527 0.000 0.000 0.325 9 F C -0.036 175.678 175.800 -0.143 0.000 1.116 9 F CA -0.947 56.953 58.000 -0.166 0.000 0.930 9 F CB 2.180 41.083 39.000 -0.162 0.000 1.146 9 F HN 0.214 nan 8.300 nan 0.000 0.447 10 T N 1.552 116.038 114.554 -0.114 0.000 2.841 10 T HA 0.549 4.898 4.350 -0.000 0.000 0.285 10 T C -0.741 173.951 174.700 -0.013 0.000 0.991 10 T CA -0.799 61.283 62.100 -0.031 0.000 0.966 10 T CB 1.515 70.359 68.868 -0.040 0.000 0.962 10 T HN 0.478 nan 8.240 nan 0.000 0.438 11 S N 2.082 117.866 115.700 0.141 0.000 2.561 11 S HA 0.685 5.155 4.470 -0.000 0.000 0.303 11 S C -0.686 174.029 174.600 0.192 0.000 1.110 11 S CA -0.670 57.685 58.200 0.257 0.000 1.034 11 S CB 1.292 64.740 63.200 0.412 0.000 1.010 11 S HN 0.522 nan 8.310 nan 0.000 0.482 12 V N 3.300 123.312 119.914 0.164 0.000 2.482 12 V HA 0.455 4.575 4.120 -0.000 0.000 0.295 12 V C 0.198 176.363 176.094 0.119 0.000 1.026 12 V CA -0.965 61.406 62.300 0.118 0.000 0.856 12 V CB 1.729 33.591 31.823 0.065 0.000 1.001 12 V HN 0.956 nan 8.190 nan 0.000 0.424 13 S N 5.062 120.839 115.700 0.128 0.000 2.576 13 S HA 0.520 4.990 4.470 -0.000 0.000 0.276 13 S C -0.014 174.630 174.600 0.072 0.000 1.339 13 S CA -0.589 57.680 58.200 0.116 0.000 1.039 13 S CB 0.704 63.994 63.200 0.151 0.000 0.902 13 S HN 0.711 nan 8.310 nan 0.000 0.516 14 R N 1.727 122.265 120.500 0.063 0.000 2.494 14 R HA 0.310 4.650 4.340 -0.000 0.000 0.284 14 R C -3.004 173.318 176.300 0.037 0.000 1.525 14 R CA -1.802 54.321 56.100 0.039 0.000 1.460 14 R CB 1.008 31.331 30.300 0.037 0.000 1.134 14 R HN 0.469 nan 8.270 nan 0.000 0.592 15 P HA -0.100 nan 4.420 nan 0.000 0.257 15 P C 0.876 178.191 177.300 0.025 0.000 1.162 15 P CA 1.284 64.405 63.100 0.034 0.000 0.762 15 P CB 0.559 32.275 31.700 0.028 0.000 0.753 16 G N 3.504 112.320 108.800 0.027 0.000 2.196 16 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.268 16 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.268 16 G C 0.765 175.676 174.900 0.018 0.000 0.975 16 G CA 0.073 45.186 45.100 0.021 0.000 0.648 16 G HN 0.575 nan 8.290 nan 0.000 0.538 17 R N -0.298 120.215 120.500 0.022 0.000 2.662 17 R HA 0.478 4.818 4.340 -0.000 0.000 0.396 17 R C 1.499 177.814 176.300 0.025 0.000 1.096 17 R CA 0.555 56.667 56.100 0.020 0.000 1.081 17 R CB 0.395 30.706 30.300 0.017 0.000 1.382 17 R HN 1.285 nan 8.270 nan 0.000 0.580 18 G N 1.122 109.939 108.800 0.028 0.000 2.512 18 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 18 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 18 G C -0.616 174.309 174.900 0.042 0.000 1.199 18 G CA -0.620 44.499 45.100 0.032 0.000 0.941 18 G HN 0.241 nan 8.290 nan 0.000 0.569 19 E N 2.772 122.999 120.200 0.045 0.000 2.452 19 E HA 0.268 4.618 4.350 -0.000 0.000 0.261 19 E C -1.566 175.079 176.600 0.076 0.000 0.987 19 E CA -0.614 55.822 56.400 0.059 0.000 0.926 19 E CB 0.399 30.135 29.700 0.060 0.000 0.934 19 E HN 0.468 nan 8.360 nan 0.000 0.452 20 P HA 0.102 nan 4.420 nan 0.000 0.272 20 P C -0.098 177.293 177.300 0.151 0.000 1.223 20 P CA -0.381 62.792 63.100 0.121 0.000 0.784 20 P CB 0.677 32.464 31.700 0.145 0.000 0.923 21 R N 1.908 122.493 120.500 0.142 0.000 2.543 21 R HA 0.403 4.743 4.340 -0.000 0.000 0.277 21 R C -1.246 175.206 176.300 0.252 0.000 1.074 21 R CA 0.015 56.205 56.100 0.149 0.000 1.076 21 R CB -0.388 29.962 30.300 0.082 0.000 0.993 21 R HN 0.460 nan 8.270 nan 0.000 0.459 22 F N 6.144 126.157 119.950 0.105 0.000 2.562 22 F HA 0.505 5.032 4.527 0.000 0.000 0.319 22 F C -1.591 174.312 175.800 0.171 0.000 1.154 22 F CA -1.038 57.050 58.000 0.146 0.000 0.931 22 F CB 1.169 40.289 39.000 0.201 0.000 1.198 22 F HN 0.284 nan 8.300 nan 0.000 0.444 23 I N 5.559 125.823 120.570 -0.510 0.000 2.466 23 I HA 0.656 4.826 4.170 -0.000 0.000 0.289 23 I C -0.557 175.234 176.117 -0.543 0.000 1.026 23 I CA -0.900 60.178 61.300 -0.370 0.000 1.078 23 I CB 1.123 39.006 38.000 -0.195 0.000 1.249 23 I HN 0.722 nan 8.210 nan 0.000 0.429 24 A N 6.587 129.201 122.820 -0.343 0.000 2.356 24 A HA 0.889 5.209 4.320 -0.000 0.000 0.310 24 A C -0.693 176.768 177.584 -0.205 0.000 1.075 24 A CA -0.559 51.269 52.037 -0.348 0.000 0.746 24 A CB 1.928 20.830 19.000 -0.163 0.000 1.221 24 A HN 0.667 nan 8.150 nan 0.000 0.443 25 V N -0.275 119.503 119.914 -0.227 0.000 2.841 25 V HA 0.975 5.095 4.120 -0.000 0.000 0.310 25 V C 0.044 176.051 176.094 -0.146 0.000 1.090 25 V CA -0.104 62.098 62.300 -0.164 0.000 0.930 25 V CB 1.454 33.223 31.823 -0.090 0.000 1.014 25 V HN 1.471 nan 8.190 nan 0.000 0.425 26 G N 2.184 110.732 108.800 -0.420 0.000 2.416 26 G HA2 0.716 4.676 3.960 -0.000 0.000 0.329 26 G HA3 0.716 4.676 3.960 -0.000 0.000 0.329 26 G C -1.895 172.763 174.900 -0.404 0.000 1.173 26 G CA -0.662 44.011 45.100 -0.712 0.000 0.929 26 G HN 0.703 nan 8.290 nan 0.000 0.475 27 Y N 0.056 120.427 120.300 0.118 0.000 2.545 27 Y HA 0.551 5.101 4.550 -0.000 0.000 0.348 27 Y C -0.232 175.910 175.900 0.404 0.000 1.002 27 Y CA -0.785 57.548 58.100 0.388 0.000 1.039 27 Y CB 3.010 41.668 38.460 0.329 0.000 1.271 27 Y HN 0.369 nan 8.280 nan 0.000 0.467 28 V N 3.937 124.152 119.914 0.502 0.000 2.376 28 V HA 0.305 4.425 4.120 -0.000 0.000 0.287 28 V C -0.404 175.888 176.094 0.330 0.000 1.015 28 V CA -0.772 61.680 62.300 0.254 0.000 0.834 28 V CB 0.787 32.625 31.823 0.024 0.000 1.001 28 V HN 0.992 nan 8.190 nan 0.000 0.428 29 D N 3.233 123.804 120.400 0.284 0.000 3.845 29 D HA -0.222 4.418 4.640 -0.000 0.000 0.144 29 D C 0.481 176.962 176.300 0.303 0.000 0.889 29 D CA 1.731 55.882 54.000 0.252 0.000 1.096 29 D CB -0.295 40.672 40.800 0.278 0.000 0.515 29 D HN 0.679 nan 8.370 nan 0.000 0.525 30 D N 0.710 121.316 120.400 0.344 0.000 2.427 30 D HA 0.144 4.784 4.640 -0.000 0.000 0.224 30 D C -0.270 176.461 176.300 0.719 0.000 1.157 30 D CA 0.419 54.670 54.000 0.419 0.000 0.828 30 D CB 0.280 41.199 40.800 0.198 0.000 0.974 30 D HN 0.053 nan 8.370 nan 0.000 0.498 31 T N 0.981 115.941 114.554 0.676 0.000 2.791 31 T HA 0.173 4.523 4.350 -0.000 0.000 0.288 31 T C 0.029 174.935 174.700 0.344 0.000 0.999 31 T CA -0.548 61.858 62.100 0.512 0.000 0.952 31 T CB 2.459 71.597 68.868 0.449 0.000 0.938 31 T HN -0.039 nan 8.240 nan 0.000 0.444 32 Q N 2.452 122.210 119.800 -0.071 0.000 2.352 32 Q HA 0.294 4.634 4.340 -0.000 0.000 0.260 32 Q C -0.171 175.744 176.000 -0.141 0.000 0.976 32 Q CA -0.185 55.268 55.803 -0.583 0.000 0.881 32 Q CB 0.351 28.597 28.738 -0.819 0.000 1.235 32 Q HN 0.815 nan 8.270 nan 0.000 0.419 33 F N 2.222 121.957 119.950 -0.359 0.000 2.834 33 F HA 0.324 4.851 4.527 -0.000 0.000 0.332 33 F C -0.451 175.182 175.800 -0.278 0.000 1.056 33 F CA -0.333 57.411 58.000 -0.426 0.000 1.178 33 F CB 0.240 38.869 39.000 -0.618 0.000 1.037 33 F HN 0.204 nan 8.300 nan 0.000 0.580 34 V N 0.240 119.725 119.914 -0.716 0.000 3.216 34 V HA 0.928 5.048 4.120 -0.000 0.000 0.302 34 V C -1.229 174.681 176.094 -0.307 0.000 1.286 34 V CA -1.186 60.881 62.300 -0.389 0.000 1.048 34 V CB 2.047 33.678 31.823 -0.321 0.000 1.081 34 V HN 0.596 nan 8.190 nan 0.000 0.442 35 R N 1.170 121.597 120.500 -0.121 0.000 2.692 35 R HA 0.838 5.178 4.340 -0.000 0.000 0.269 35 R C -1.986 174.347 176.300 0.055 0.000 1.030 35 R CA -0.563 55.488 56.100 -0.082 0.000 0.882 35 R CB 1.424 31.645 30.300 -0.132 0.000 1.250 35 R HN 1.212 nan 8.270 nan 0.000 0.465 36 F N 1.367 121.270 119.950 -0.078 0.000 2.573 36 F HA 0.539 5.066 4.527 0.000 0.000 0.316 36 F C -1.656 174.127 175.800 -0.028 0.000 1.148 36 F CA -0.642 57.353 58.000 -0.009 0.000 0.940 36 F CB 2.329 41.373 39.000 0.073 0.000 1.214 36 F HN 0.695 nan 8.300 nan 0.000 0.448 37 D N 3.169 123.121 120.400 -0.746 0.000 2.620 37 D HA 0.171 4.811 4.640 -0.000 0.000 0.252 37 D C 0.697 176.641 176.300 -0.594 0.000 1.207 37 D CA 0.084 53.810 54.000 -0.456 0.000 0.884 37 D CB 2.191 42.827 40.800 -0.273 0.000 1.262 37 D HN 0.606 nan 8.370 nan 0.000 0.552 38 S N 2.624 118.188 115.700 -0.226 0.000 2.420 38 S HA -0.200 4.270 4.470 -0.000 0.000 0.237 38 S C 0.871 175.425 174.600 -0.077 0.000 1.023 38 S CA 1.026 59.211 58.200 -0.026 0.000 0.991 38 S CB 0.079 63.422 63.200 0.237 0.000 0.792 38 S HN 0.402 nan 8.310 nan 0.000 0.488 39 D N 1.795 122.138 120.400 -0.097 0.000 2.339 39 D HA 0.479 5.119 4.640 -0.000 0.000 0.217 39 D C 0.720 176.956 176.300 -0.107 0.000 1.050 39 D CA 0.483 54.439 54.000 -0.074 0.000 0.856 39 D CB 0.216 40.987 40.800 -0.048 0.000 0.922 39 D HN 0.602 nan 8.370 nan 0.000 0.518 40 A N 0.284 122.999 122.820 -0.176 0.000 2.287 40 A HA 0.612 4.932 4.320 -0.000 0.000 0.273 40 A C 1.489 178.991 177.584 -0.136 0.000 1.091 40 A CA 0.177 52.114 52.037 -0.167 0.000 0.817 40 A CB 0.766 19.631 19.000 -0.224 0.000 1.069 40 A HN 0.101 nan 8.150 nan 0.000 0.492 41 A N 0.298 123.056 122.820 -0.104 0.000 1.929 41 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 41 A C 2.377 179.923 177.584 -0.063 0.000 1.176 41 A CA 2.126 54.120 52.037 -0.072 0.000 0.628 41 A CB -1.096 17.868 19.000 -0.060 0.000 0.816 41 A HN 1.591 nan 8.150 nan 0.000 0.444 42 S N -1.829 113.824 115.700 -0.078 0.000 2.383 42 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 42 S C 0.902 175.500 174.600 -0.003 0.000 1.026 42 S CA 1.226 59.398 58.200 -0.046 0.000 0.981 42 S CB -0.290 62.875 63.200 -0.059 0.000 0.818 42 S HN 0.521 nan 8.310 nan 0.000 0.472 43 Q N 0.256 120.031 119.800 -0.041 0.000 2.487 43 Q HA -0.129 4.211 4.340 -0.000 0.000 0.279 43 Q C -0.451 175.746 176.000 0.328 0.000 1.228 43 Q CA 1.039 56.901 55.803 0.098 0.000 0.873 43 Q CB -1.669 27.141 28.738 0.121 0.000 1.260 43 Q HN 0.782 nan 8.270 nan 0.000 0.471 44 R N -0.828 119.830 120.500 0.263 0.000 2.774 44 R HA 0.579 4.919 4.340 -0.000 0.000 0.272 44 R C -0.170 176.367 176.300 0.395 0.000 1.000 44 R CA -1.237 55.058 56.100 0.326 0.000 0.906 44 R CB 0.866 31.264 30.300 0.163 0.000 1.227 44 R HN 0.080 nan 8.270 nan 0.000 0.468 45 M N 1.890 121.728 119.600 0.396 0.000 2.238 45 M HA 0.109 4.589 4.480 -0.000 0.000 0.350 45 M C -0.815 175.673 176.300 0.314 0.000 1.321 45 M CA 0.996 56.528 55.300 0.385 0.000 1.097 45 M CB 0.382 33.172 32.600 0.316 0.000 1.713 45 M HN 0.403 nan 8.290 nan 0.000 0.455 46 E N 6.452 126.748 120.200 0.160 0.000 2.244 46 E HA 0.565 4.915 4.350 -0.000 0.000 0.266 46 E C -2.557 174.002 176.600 -0.068 0.000 0.914 46 E CA -2.109 54.234 56.400 -0.094 0.000 0.794 46 E CB 1.312 30.931 29.700 -0.134 0.000 1.210 46 E HN 0.485 nan 8.360 nan 0.000 0.414 47 P HA 0.208 nan 4.420 nan 0.000 0.278 47 P C -0.308 176.897 177.300 -0.158 0.000 1.238 47 P CA -0.413 62.626 63.100 -0.103 0.000 0.794 47 P CB 1.109 32.666 31.700 -0.237 0.000 0.955 48 R N 0.446 120.842 120.500 -0.173 0.000 2.569 48 R HA 0.522 4.862 4.340 -0.000 0.000 0.422 48 R C -0.386 175.777 176.300 -0.229 0.000 0.980 48 R CA -0.239 55.743 56.100 -0.197 0.000 1.164 48 R CB 0.800 30.975 30.300 -0.209 0.000 1.520 48 R HN 0.612 nan 8.270 nan 0.000 0.567 49 A N 0.990 123.614 122.820 -0.326 0.000 2.488 49 A HA 0.562 4.882 4.320 -0.000 0.000 0.298 49 A C -2.171 175.104 177.584 -0.514 0.000 1.044 49 A CA -1.073 50.674 52.037 -0.483 0.000 0.693 49 A CB 1.917 20.389 19.000 -0.879 0.000 1.272 49 A HN -0.168 nan 8.150 nan 0.000 0.402 50 P HA -0.181 nan 4.420 nan 0.000 0.214 50 P C 1.461 178.705 177.300 -0.093 0.000 1.163 50 P CA 1.964 64.981 63.100 -0.140 0.000 0.889 50 P CB -0.299 31.400 31.700 -0.002 0.000 0.790 51 W N -0.470 120.851 121.300 0.036 0.000 2.480 51 W HA -0.045 4.615 4.660 -0.000 0.000 0.257 51 W C 1.439 177.993 176.519 0.059 0.000 1.235 51 W CA -0.053 57.316 57.345 0.040 0.000 1.218 51 W CB -1.471 27.999 29.460 0.017 0.000 1.131 51 W HN -0.081 nan 8.180 nan 0.000 0.606 52 I N 1.690 122.111 120.570 -0.248 0.000 3.427 52 I HA -0.057 4.113 4.170 -0.000 0.000 0.288 52 I C 1.810 178.050 176.117 0.204 0.000 1.249 52 I CA 0.751 62.002 61.300 -0.082 0.000 1.421 52 I CB -0.276 37.525 38.000 -0.333 0.000 1.086 52 I HN 0.003 nan 8.210 nan 0.000 0.448 53 E N 0.523 120.802 120.200 0.132 0.000 2.268 53 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 53 E C 1.721 178.457 176.600 0.227 0.000 0.995 53 E CA 0.770 57.278 56.400 0.180 0.000 0.836 53 E CB -0.008 29.703 29.700 0.019 0.000 0.763 53 E HN 0.672 nan 8.360 nan 0.000 0.491 54 Q N 0.924 120.837 119.800 0.189 0.000 2.436 54 Q HA -0.011 4.329 4.340 -0.000 0.000 0.209 54 Q C 0.228 176.340 176.000 0.186 0.000 0.965 54 Q CA 0.488 56.392 55.803 0.170 0.000 0.910 54 Q CB 0.034 28.861 28.738 0.150 0.000 0.980 54 Q HN 0.030 nan 8.270 nan 0.000 0.491 55 E N 1.881 122.200 120.200 0.199 0.000 2.392 55 E HA 0.179 4.529 4.350 -0.000 0.000 0.264 55 E C 0.265 177.042 176.600 0.294 0.000 1.024 55 E CA 0.410 56.853 56.400 0.071 0.000 0.903 55 E CB 0.799 30.187 29.700 -0.521 0.000 0.963 55 E HN 0.358 nan 8.360 nan 0.000 0.432 56 G N 2.747 111.684 108.800 0.229 0.000 2.616 56 G HA2 0.133 4.093 3.960 -0.000 0.000 0.268 56 G HA3 0.133 4.093 3.960 -0.000 0.000 0.268 56 G C -1.344 173.792 174.900 0.393 0.000 1.213 56 G CA -0.877 44.394 45.100 0.285 0.000 0.926 56 G HN 0.325 nan 8.290 nan 0.000 0.523 57 P HA -0.122 nan 4.420 nan 0.000 0.219 57 P C 1.075 178.538 177.300 0.272 0.000 1.146 57 P CA 1.258 64.566 63.100 0.346 0.000 0.808 57 P CB 0.331 32.161 31.700 0.217 0.000 0.779 58 E N -1.286 119.041 120.200 0.212 0.000 2.106 58 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 58 E C 2.122 178.801 176.600 0.133 0.000 0.984 58 E CA 0.772 57.266 56.400 0.157 0.000 0.806 58 E CB -0.530 29.259 29.700 0.148 0.000 0.750 58 E HN 0.294 nan 8.360 nan 0.000 0.458 59 Y N -0.090 120.205 120.300 -0.009 0.000 2.133 59 Y HA -0.245 4.305 4.550 -0.000 0.000 0.287 59 Y C 1.689 177.414 175.900 -0.292 0.000 1.134 59 Y CA 1.706 59.689 58.100 -0.196 0.000 1.133 59 Y CB -0.472 37.766 38.460 -0.370 0.000 0.987 59 Y HN 0.043 nan 8.280 nan 0.000 0.502 60 W N 1.068 122.493 121.300 0.207 0.000 2.338 60 W HA -0.203 4.457 4.660 -0.000 0.000 0.304 60 W C 2.151 178.662 176.519 -0.013 0.000 1.212 60 W CA 1.195 58.589 57.345 0.081 0.000 1.264 60 W CB -0.374 29.177 29.460 0.151 0.000 1.142 60 W HN 0.104 nan 8.180 nan 0.000 0.512 61 D N -0.645 119.865 120.400 0.183 0.000 2.144 61 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 61 D C 2.379 178.680 176.300 0.003 0.000 0.978 61 D CA 1.748 55.808 54.000 0.100 0.000 0.833 61 D CB -1.057 39.801 40.800 0.097 0.000 0.961 61 D HN 0.250 nan 8.370 nan 0.000 0.470 62 G N 1.038 109.799 108.800 -0.065 0.000 2.402 62 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 62 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 62 G C 1.548 176.324 174.900 -0.207 0.000 1.162 62 G CA 0.399 45.426 45.100 -0.123 0.000 0.777 62 G HN 0.126 nan 8.290 nan 0.000 0.539 63 E N 0.512 120.504 120.200 -0.346 0.000 2.107 63 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 63 E C 2.738 179.232 176.600 -0.178 0.000 0.982 63 E CA 1.077 57.260 56.400 -0.362 0.000 0.809 63 E CB -0.698 28.666 29.700 -0.561 0.000 0.756 63 E HN 0.307 nan 8.360 nan 0.000 0.459 64 T N 1.209 115.723 114.554 -0.066 0.000 2.746 64 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 64 T C 1.948 176.597 174.700 -0.085 0.000 1.039 64 T CA 1.435 63.528 62.100 -0.012 0.000 1.142 64 T CB -0.063 68.859 68.868 0.090 0.000 0.866 64 T HN 0.158 nan 8.240 nan 0.000 0.444 65 R N 1.109 121.568 120.500 -0.068 0.000 2.081 65 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 65 R C 2.252 178.499 176.300 -0.088 0.000 1.131 65 R CA 1.449 57.509 56.100 -0.067 0.000 0.960 65 R CB -0.047 30.226 30.300 -0.045 0.000 0.856 65 R HN 0.292 nan 8.270 nan 0.000 0.436 66 K N -0.152 120.187 120.400 -0.102 0.000 2.097 66 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 66 K C 1.990 178.555 176.600 -0.057 0.000 1.050 66 K CA 1.188 57.438 56.287 -0.061 0.000 0.938 66 K CB -0.151 32.289 32.500 -0.099 0.000 0.718 66 K HN 0.063 nan 8.250 nan 0.000 0.442 67 V N 1.860 121.644 119.914 -0.216 0.000 2.515 67 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 67 V C 1.758 177.646 176.094 -0.344 0.000 1.058 67 V CA 1.708 63.837 62.300 -0.286 0.000 1.064 67 V CB -0.191 31.442 31.823 -0.316 0.000 0.675 67 V HN 0.246 nan 8.190 nan 0.000 0.461 68 K N -0.147 120.038 120.400 -0.358 0.000 2.155 68 K HA -0.013 4.307 4.320 -0.000 0.000 0.203 68 K C 2.214 178.678 176.600 -0.227 0.000 1.052 68 K CA 1.219 57.298 56.287 -0.345 0.000 0.948 68 K CB -0.307 32.066 32.500 -0.212 0.000 0.728 68 K HN 0.544 nan 8.250 nan 0.000 0.448 69 A N 0.937 123.687 122.820 -0.117 0.000 1.930 69 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 69 A C 1.639 179.165 177.584 -0.096 0.000 1.175 69 A CA 1.449 53.435 52.037 -0.085 0.000 0.627 69 A CB -0.614 18.356 19.000 -0.050 0.000 0.815 69 A HN 0.250 nan 8.150 nan 0.000 0.443 70 H N -0.763 118.177 119.070 -0.216 0.000 2.321 70 H HA -0.070 4.486 4.556 -0.000 0.000 0.300 70 H C 2.643 177.770 175.328 -0.334 0.000 1.087 70 H CA 1.611 57.559 56.048 -0.167 0.000 1.319 70 H CB -0.350 29.331 29.762 -0.135 0.000 1.379 70 H HN 0.492 nan 8.280 nan 0.000 0.501 71 S N -0.140 115.109 115.700 -0.751 0.000 2.365 71 S HA -0.276 4.194 4.470 -0.000 0.000 0.225 71 S C 2.225 176.558 174.600 -0.445 0.000 1.039 71 S CA 1.782 59.212 58.200 -1.284 0.000 1.033 71 S CB -0.137 62.380 63.200 -1.138 0.000 0.887 71 S HN 0.384 nan 8.310 nan 0.000 0.447 72 Q N 0.709 120.350 119.800 -0.265 0.000 2.084 72 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 72 Q C 2.102 178.053 176.000 -0.082 0.000 0.978 72 Q CA 2.514 58.237 55.803 -0.133 0.000 0.844 72 Q CB -1.233 27.439 28.738 -0.110 0.000 0.898 72 Q HN 0.570 nan 8.270 nan 0.000 0.426 73 T N -0.302 114.204 114.554 -0.079 0.000 2.746 73 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 73 T C 1.241 175.918 174.700 -0.037 0.000 1.039 73 T CA 1.663 63.721 62.100 -0.069 0.000 1.142 73 T CB -0.395 68.405 68.868 -0.113 0.000 0.866 73 T HN 0.472 nan 8.240 nan 0.000 0.444 74 H N 0.376 119.424 119.070 -0.036 0.000 2.423 74 H HA 0.133 4.689 4.556 -0.000 0.000 0.297 74 H C 2.422 177.779 175.328 0.047 0.000 1.075 74 H CA 1.127 57.216 56.048 0.069 0.000 1.342 74 H CB -0.041 29.812 29.762 0.152 0.000 1.395 74 H HN 0.176 nan 8.280 nan 0.000 0.530 75 R N 0.336 120.892 120.500 0.094 0.000 2.073 75 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 75 R C 1.795 178.111 176.300 0.026 0.000 1.134 75 R CA 1.472 57.608 56.100 0.059 0.000 0.952 75 R CB -0.266 30.042 30.300 0.013 0.000 0.850 75 R HN 0.162 nan 8.270 nan 0.000 0.433 76 V N 1.455 121.363 119.914 -0.009 0.000 2.358 76 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 76 V C 1.673 177.724 176.094 -0.072 0.000 1.047 76 V CA 2.026 64.301 62.300 -0.043 0.000 1.035 76 V CB -0.556 31.233 31.823 -0.055 0.000 0.658 76 V HN 0.360 nan 8.190 nan 0.000 0.452 77 D N 0.416 120.780 120.400 -0.060 0.000 2.133 77 D HA -0.193 4.447 4.640 -0.000 0.000 0.192 77 D C 2.119 178.344 176.300 -0.124 0.000 1.001 77 D CA 1.401 55.342 54.000 -0.100 0.000 0.844 77 D CB -0.405 40.390 40.800 -0.007 0.000 0.944 77 D HN 0.341 nan 8.370 nan 0.000 0.447 78 L N 0.292 121.509 121.223 -0.010 0.000 2.042 78 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 78 L C 2.576 179.421 176.870 -0.042 0.000 1.076 78 L CA 1.575 56.433 54.840 0.031 0.000 0.749 78 L CB -0.736 41.396 42.059 0.122 0.000 0.893 78 L HN 0.118 nan 8.230 nan 0.000 0.432 79 G N -1.147 107.616 108.800 -0.061 0.000 2.404 79 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 79 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 79 G C 1.576 176.365 174.900 -0.185 0.000 1.174 79 G CA 1.133 46.183 45.100 -0.082 0.000 0.780 79 G HN 0.275 nan 8.290 nan 0.000 0.537 80 T N 1.479 115.862 114.554 -0.284 0.000 2.746 80 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 80 T C 2.443 176.673 174.700 -0.782 0.000 1.039 80 T CA 0.959 62.741 62.100 -0.530 0.000 1.142 80 T CB -0.217 68.303 68.868 -0.579 0.000 0.866 80 T HN 0.133 nan 8.240 nan 0.000 0.444 81 L N 0.495 121.338 121.223 -0.634 0.000 2.046 81 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 81 L C 2.849 179.559 176.870 -0.267 0.000 1.077 81 L CA 1.281 55.750 54.840 -0.618 0.000 0.747 81 L CB -0.494 40.969 42.059 -0.994 0.000 0.896 81 L HN 0.152 nan 8.230 nan 0.000 0.432 82 R N 0.267 120.658 120.500 -0.181 0.000 2.117 82 R HA -0.171 4.169 4.340 -0.000 0.000 0.243 82 R C 2.180 178.470 176.300 -0.017 0.000 1.143 82 R CA 1.637 57.707 56.100 -0.049 0.000 0.968 82 R CB -0.453 29.832 30.300 -0.025 0.000 0.863 82 R HN 0.414 nan 8.270 nan 0.000 0.444 83 G N -0.456 108.286 108.800 -0.098 0.000 2.394 83 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.214 83 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.214 83 G C 0.949 175.872 174.900 0.039 0.000 1.176 83 G CA 0.377 45.450 45.100 -0.045 0.000 0.786 83 G HN 0.269 nan 8.290 nan 0.000 0.533 84 Y N 0.132 120.334 120.300 -0.164 0.000 2.151 84 Y HA -0.103 4.447 4.550 -0.000 0.000 0.284 84 Y C 2.215 177.905 175.900 -0.350 0.000 1.166 84 Y CA 0.348 58.267 58.100 -0.303 0.000 1.163 84 Y CB -0.824 37.355 38.460 -0.469 0.000 0.974 84 Y HN 0.323 nan 8.280 nan 0.000 0.511 85 Y N -0.542 119.835 120.300 0.128 0.000 2.457 85 Y HA 0.118 4.668 4.550 0.000 0.000 0.263 85 Y C 1.011 176.948 175.900 0.061 0.000 1.164 85 Y CA -0.154 58.004 58.100 0.097 0.000 1.274 85 Y CB -0.486 38.048 38.460 0.125 0.000 1.097 85 Y HN 0.092 nan 8.280 nan 0.000 0.523 86 N N 1.574 120.360 118.700 0.144 0.000 2.714 86 N HA -0.244 4.496 4.740 -0.000 0.000 0.252 86 N C -0.838 174.735 175.510 0.105 0.000 1.014 86 N CA 0.525 53.633 53.050 0.096 0.000 0.735 86 N CB -0.822 37.710 38.487 0.076 0.000 0.924 86 N HN 0.487 nan 8.380 nan 0.000 0.540 87 Q N -0.262 119.601 119.800 0.105 0.000 2.221 87 Q HA 0.438 4.777 4.340 -0.000 0.000 0.242 87 Q C 0.607 176.664 176.000 0.095 0.000 0.940 87 Q CA -0.319 55.543 55.803 0.098 0.000 0.896 87 Q CB 0.998 29.757 28.738 0.035 0.000 1.226 87 Q HN 0.538 nan 8.270 nan 0.000 0.463 88 S N 0.158 115.927 115.700 0.115 0.000 2.608 88 S HA 0.050 4.520 4.470 -0.000 0.000 0.261 88 S C 0.441 175.113 174.600 0.120 0.000 1.314 88 S CA -0.448 57.811 58.200 0.099 0.000 0.992 88 S CB 0.701 63.952 63.200 0.085 0.000 0.935 88 S HN 0.667 nan 8.310 nan 0.000 0.564 89 E N 0.397 120.650 120.200 0.089 0.000 2.435 89 E HA 0.088 4.438 4.350 -0.000 0.000 0.195 89 E C 2.014 178.664 176.600 0.084 0.000 1.029 89 E CA 0.519 56.972 56.400 0.089 0.000 0.865 89 E CB -0.270 29.465 29.700 0.059 0.000 0.833 89 E HN 0.775 nan 8.360 nan 0.000 0.510 90 A N 1.584 124.448 122.820 0.073 0.000 2.015 90 A HA 0.014 4.334 4.320 -0.000 0.000 0.219 90 A C 1.437 179.040 177.584 0.031 0.000 1.163 90 A CA 1.156 53.221 52.037 0.047 0.000 0.646 90 A CB -0.291 18.732 19.000 0.039 0.000 0.806 90 A HN 0.224 nan 8.150 nan 0.000 0.448 91 G N -0.933 107.896 108.800 0.049 0.000 2.389 91 G HA2 0.444 4.404 3.960 -0.000 0.000 0.328 91 G HA3 0.444 4.404 3.960 -0.000 0.000 0.328 91 G C -0.241 174.560 174.900 -0.166 0.000 1.133 91 G CA 0.274 45.331 45.100 -0.072 0.000 0.891 91 G HN 0.236 nan 8.290 nan 0.000 0.485 92 S N 0.327 115.875 115.700 -0.253 0.000 2.565 92 S HA 0.453 4.923 4.470 -0.000 0.000 0.274 92 S C -0.324 173.985 174.600 -0.483 0.000 1.309 92 S CA -0.594 57.483 58.200 -0.204 0.000 1.043 92 S CB 0.211 63.342 63.200 -0.116 0.000 0.939 92 S HN 0.569 nan 8.310 nan 0.000 0.504 93 H N 1.545 120.622 119.070 0.012 0.000 2.865 93 H HA 0.459 5.015 4.556 0.000 0.000 0.372 93 H C -0.692 174.633 175.328 -0.005 0.000 1.173 93 H CA -0.588 55.431 56.048 -0.049 0.000 1.147 93 H CB 1.913 31.680 29.762 0.007 0.000 1.805 93 H HN 0.555 nan 8.280 nan 0.000 0.553 94 T N 1.670 116.241 114.554 0.028 0.000 2.841 94 T HA 0.377 4.727 4.350 -0.000 0.000 0.283 94 T C -0.214 174.574 174.700 0.146 0.000 1.000 94 T CA -0.633 61.509 62.100 0.070 0.000 0.977 94 T CB 1.765 70.636 68.868 0.004 0.000 0.979 94 T HN 0.154 nan 8.240 nan 0.000 0.446 95 V N 3.454 123.488 119.914 0.199 0.000 2.495 95 V HA 0.508 4.628 4.120 -0.000 0.000 0.298 95 V C -0.516 175.635 176.094 0.095 0.000 1.031 95 V CA -0.666 61.734 62.300 0.167 0.000 0.871 95 V CB 1.826 33.786 31.823 0.228 0.000 0.988 95 V HN 0.841 nan 8.190 nan 0.000 0.432 96 Q N 3.688 123.480 119.800 -0.014 0.000 2.372 96 Q HA 0.664 5.004 4.340 -0.000 0.000 0.273 96 Q C -0.898 175.130 176.000 0.047 0.000 1.078 96 Q CA -0.733 55.112 55.803 0.070 0.000 0.806 96 Q CB 3.297 32.096 28.738 0.103 0.000 1.332 96 Q HN 0.629 nan 8.270 nan 0.000 0.435 97 R N 2.480 123.131 120.500 0.251 0.000 2.621 97 R HA 0.601 4.941 4.340 -0.000 0.000 0.284 97 R C -1.730 174.816 176.300 0.411 0.000 0.998 97 R CA -0.586 55.733 56.100 0.364 0.000 0.895 97 R CB 1.697 32.299 30.300 0.502 0.000 1.195 97 R HN 0.596 nan 8.270 nan 0.000 0.450 98 M N 5.217 124.991 119.600 0.289 0.000 2.326 98 M HA 0.358 4.838 4.480 -0.000 0.000 0.292 98 M C -2.126 174.295 176.300 0.202 0.000 1.081 98 M CA -0.634 54.716 55.300 0.083 0.000 0.919 98 M CB 1.834 34.433 32.600 -0.001 0.000 1.634 98 M HN 0.710 nan 8.290 nan 0.000 0.451 99 Y N 1.656 122.046 120.300 0.150 0.000 2.609 99 Y HA 0.906 5.456 4.550 0.000 0.000 0.336 99 Y C -0.661 175.447 175.900 0.346 0.000 1.129 99 Y CA -0.524 57.734 58.100 0.263 0.000 1.040 99 Y CB 1.020 39.511 38.460 0.051 0.000 1.310 99 Y HN 0.943 nan 8.280 nan 0.000 0.460 100 G N -0.429 108.672 108.800 0.501 0.000 2.317 100 G HA2 0.496 4.456 3.960 -0.000 0.000 0.293 100 G HA3 0.496 4.456 3.960 -0.000 0.000 0.293 100 G C -1.676 173.019 174.900 -0.341 0.000 1.287 100 G CA -0.408 44.868 45.100 0.294 0.000 0.850 100 G HN 1.663 nan 8.290 nan 0.000 0.515 101 c N -0.708 117.817 118.600 -0.126 0.000 2.797 101 c HA 0.890 5.460 4.570 -0.000 0.000 0.306 101 c C -1.216 172.881 174.090 0.013 0.000 1.207 101 c CA -1.250 54.988 56.329 -0.151 0.000 1.507 101 c CB 1.655 44.201 42.510 0.060 0.000 2.028 101 c HN 0.711 nan 8.230 nan 0.000 0.475 102 D N 1.136 121.524 120.400 -0.019 0.000 2.198 102 D HA 0.689 5.329 4.640 -0.000 0.000 0.247 102 D C -0.178 176.082 176.300 -0.067 0.000 1.010 102 D CA -0.064 53.951 54.000 0.025 0.000 0.880 102 D CB 2.132 42.962 40.800 0.049 0.000 1.209 102 D HN 0.922 nan 8.370 nan 0.000 0.451 103 V N -1.762 118.147 119.914 -0.008 0.000 2.962 103 V HA 0.931 5.051 4.120 -0.000 0.000 0.313 103 V C 0.513 176.628 176.094 0.036 0.000 1.099 103 V CA -0.883 61.425 62.300 0.014 0.000 0.971 103 V CB 1.525 33.388 31.823 0.067 0.000 1.028 103 V HN 0.515 nan 8.190 nan 0.000 0.430 104 G N 1.020 109.854 108.800 0.058 0.000 2.535 104 G HA2 0.394 4.354 3.960 -0.000 0.000 0.282 104 G HA3 0.394 4.354 3.960 -0.000 0.000 0.282 104 G C 0.779 175.773 174.900 0.156 0.000 1.350 104 G CA 0.112 45.248 45.100 0.060 0.000 1.039 104 G HN 1.009 nan 8.290 nan 0.000 0.509 105 S N 0.215 115.982 115.700 0.112 0.000 2.469 105 S HA -0.107 4.363 4.470 -0.000 0.000 0.238 105 S C 1.554 176.271 174.600 0.195 0.000 0.998 105 S CA 1.398 59.693 58.200 0.159 0.000 0.957 105 S CB -0.127 63.110 63.200 0.062 0.000 0.764 105 S HN 0.768 nan 8.310 nan 0.000 0.514 106 D N -1.165 119.332 120.400 0.162 0.000 2.342 106 D HA -0.051 4.589 4.640 -0.000 0.000 0.221 106 D C -0.380 176.064 176.300 0.240 0.000 1.101 106 D CA -0.328 53.727 54.000 0.092 0.000 0.837 106 D CB -0.483 40.346 40.800 0.049 0.000 0.938 106 D HN 0.309 nan 8.370 nan 0.000 0.508 107 W N 1.253 122.582 121.300 0.050 0.000 4.973 107 W HA -0.247 4.413 4.660 -0.000 0.000 0.350 107 W C -0.126 176.419 176.519 0.044 0.000 1.280 107 W CA -0.419 56.959 57.345 0.055 0.000 0.854 107 W CB -2.563 26.914 29.460 0.028 0.000 2.367 107 W HN 0.115 nan 8.180 nan 0.000 1.511 108 R N 0.025 120.668 120.500 0.238 0.000 2.604 108 R HA 0.412 4.752 4.340 -0.000 0.000 0.287 108 R C 0.212 176.609 176.300 0.162 0.000 0.970 108 R CA -1.384 54.823 56.100 0.177 0.000 0.946 108 R CB 0.818 31.198 30.300 0.133 0.000 1.127 108 R HN -0.179 nan 8.270 nan 0.000 0.473 109 F N 2.344 122.314 119.950 0.033 0.000 2.604 109 F HA -0.189 4.338 4.527 0.000 0.000 0.390 109 F C 0.567 176.380 175.800 0.022 0.000 1.053 109 F CA 0.624 58.631 58.000 0.012 0.000 1.256 109 F CB 0.443 39.437 39.000 -0.010 0.000 0.996 109 F HN 0.444 nan 8.300 nan 0.000 0.564 110 L N 5.103 125.847 121.223 -0.799 0.000 2.641 110 L HA 0.447 4.787 4.340 -0.000 0.000 0.207 110 L C -0.042 176.299 176.870 -0.883 0.000 1.049 110 L CA 0.640 55.127 54.840 -0.588 0.000 0.866 110 L CB 0.036 41.934 42.059 -0.268 0.000 1.264 110 L HN 0.662 nan 8.230 nan 0.000 0.483 111 R N -1.701 118.170 120.500 -1.050 0.000 2.710 111 R HA 0.635 4.975 4.340 -0.000 0.000 0.270 111 R C -1.146 174.943 176.300 -0.352 0.000 1.021 111 R CA -0.298 55.443 56.100 -0.599 0.000 0.889 111 R CB 1.689 31.920 30.300 -0.116 0.000 1.243 111 R HN 0.160 nan 8.270 nan 0.000 0.464 112 G N 0.771 109.593 108.800 0.037 0.000 2.605 112 G HA2 0.734 4.694 3.960 -0.000 0.000 0.296 112 G HA3 0.734 4.694 3.960 -0.000 0.000 0.296 112 G C -1.816 173.063 174.900 -0.036 0.000 1.304 112 G CA -0.549 44.532 45.100 -0.031 0.000 0.941 112 G HN 0.490 nan 8.290 nan 0.000 0.475 113 Y N -1.832 118.621 120.300 0.255 0.000 2.604 113 Y HA 0.754 5.304 4.550 0.000 0.000 0.331 113 Y C -1.087 175.027 175.900 0.356 0.000 1.158 113 Y CA -1.617 56.630 58.100 0.247 0.000 1.056 113 Y CB 1.543 40.117 38.460 0.190 0.000 1.330 113 Y HN 0.798 nan 8.280 nan 0.000 0.457 114 H N 0.775 120.109 119.070 0.440 0.000 3.287 114 H HA 0.471 5.027 4.556 0.000 0.000 0.329 114 H C -1.718 173.910 175.328 0.500 0.000 1.130 114 H CA -0.311 56.023 56.048 0.476 0.000 1.593 114 H CB 1.079 31.033 29.762 0.320 0.000 1.916 114 H HN 0.793 nan 8.280 nan 0.000 0.503 115 Q N 3.052 123.176 119.800 0.539 0.000 2.348 115 Q HA 0.351 4.691 4.340 -0.000 0.000 0.271 115 Q C -1.571 174.793 176.000 0.606 0.000 1.067 115 Q CA -1.188 54.940 55.803 0.541 0.000 0.839 115 Q CB 3.149 32.111 28.738 0.373 0.000 1.354 115 Q HN 0.512 nan 8.270 nan 0.000 0.447 116 Y N 0.157 120.747 120.300 0.484 0.000 2.457 116 Y HA 0.680 5.230 4.550 0.000 0.000 0.343 116 Y C -1.648 174.509 175.900 0.429 0.000 0.994 116 Y CA -0.654 57.732 58.100 0.477 0.000 1.031 116 Y CB 1.779 40.578 38.460 0.566 0.000 1.246 116 Y HN 0.752 nan 8.280 nan 0.000 0.449 117 A N 4.546 127.564 122.820 0.330 0.000 2.435 117 A HA 0.677 4.997 4.320 -0.000 0.000 0.304 117 A C -2.565 175.211 177.584 0.319 0.000 1.064 117 A CA -0.603 51.654 52.037 0.366 0.000 0.727 117 A CB 1.176 20.318 19.000 0.236 0.000 1.284 117 A HN 0.671 nan 8.150 nan 0.000 0.415 118 Y N 1.246 121.673 120.300 0.211 0.000 2.350 118 Y HA 0.431 4.981 4.550 0.000 0.000 0.338 118 Y C -0.297 175.645 175.900 0.070 0.000 0.961 118 Y CA -1.040 57.119 58.100 0.098 0.000 1.100 118 Y CB 1.129 39.615 38.460 0.043 0.000 1.179 118 Y HN 0.884 nan 8.280 nan 0.000 0.454 119 D N 4.578 124.751 120.400 -0.379 0.000 2.689 119 D HA -0.177 4.463 4.640 -0.000 0.000 0.237 119 D C 1.136 177.368 176.300 -0.114 0.000 1.148 119 D CA 1.868 55.675 54.000 -0.322 0.000 0.656 119 D CB -1.105 39.405 40.800 -0.484 0.000 1.050 119 D HN 1.244 nan 8.370 nan 0.000 0.426 120 G N -0.544 108.240 108.800 -0.028 0.000 2.155 120 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.257 120 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.257 120 G C 0.313 175.244 174.900 0.051 0.000 0.983 120 G CA 0.949 46.057 45.100 0.014 0.000 0.676 120 G HN 0.532 nan 8.290 nan 0.000 0.528 121 K N 0.047 120.501 120.400 0.090 0.000 2.426 121 K HA 0.394 4.714 4.320 -0.000 0.000 0.251 121 K C -0.833 175.900 176.600 0.222 0.000 0.941 121 K CA -1.097 55.268 56.287 0.130 0.000 0.808 121 K CB 1.252 33.816 32.500 0.107 0.000 1.265 121 K HN 0.025 nan 8.250 nan 0.000 0.432 122 D N 1.691 122.218 120.400 0.211 0.000 2.571 122 D HA -0.115 4.525 4.640 -0.000 0.000 0.231 122 D C -0.027 176.481 176.300 0.346 0.000 1.133 122 D CA 0.868 55.028 54.000 0.266 0.000 0.862 122 D CB 0.424 41.342 40.800 0.197 0.000 1.179 122 D HN 0.468 nan 8.370 nan 0.000 0.474 123 Y N 2.807 123.285 120.300 0.295 0.000 2.697 123 Y HA 0.400 4.950 4.550 -0.000 0.000 0.268 123 Y C 0.115 176.127 175.900 0.186 0.000 1.092 123 Y CA 0.078 58.349 58.100 0.284 0.000 1.304 123 Y CB 0.671 39.385 38.460 0.422 0.000 1.446 123 Y HN 0.432 nan 8.280 nan 0.000 0.491 124 I N 0.374 121.097 120.570 0.254 0.000 2.908 124 I HA 0.637 4.807 4.170 -0.000 0.000 0.300 124 I C -1.913 174.488 176.117 0.473 0.000 1.385 124 I CA -0.883 60.504 61.300 0.144 0.000 1.004 124 I CB 2.151 40.040 38.000 -0.185 0.000 1.309 124 I HN 0.177 nan 8.210 nan 0.000 0.449 125 A N 5.807 128.965 122.820 0.564 0.000 2.605 125 A HA 0.612 4.932 4.320 -0.000 0.000 0.294 125 A C -1.940 175.948 177.584 0.505 0.000 1.062 125 A CA -0.569 51.840 52.037 0.620 0.000 0.682 125 A CB 1.324 20.571 19.000 0.412 0.000 1.278 125 A HN 0.619 nan 8.150 nan 0.000 0.410 126 L N 1.801 123.150 121.223 0.210 0.000 2.417 126 L HA 0.282 4.622 4.340 -0.000 0.000 0.268 126 L C 0.644 177.501 176.870 -0.022 0.000 1.158 126 L CA -0.283 54.405 54.840 -0.254 0.000 0.819 126 L CB 0.881 42.716 42.059 -0.373 0.000 1.112 126 L HN 0.720 nan 8.230 nan 0.000 0.458 127 K N 1.880 122.237 120.400 -0.071 0.000 2.138 127 K HA 0.044 4.364 4.320 -0.000 0.000 0.251 127 K C 1.112 177.727 176.600 0.025 0.000 1.015 127 K CA -0.528 55.767 56.287 0.013 0.000 0.917 127 K CB 0.651 33.152 32.500 0.002 0.000 1.021 127 K HN 0.558 nan 8.250 nan 0.000 0.485 128 E N 1.571 121.808 120.200 0.062 0.000 2.273 128 E HA -0.257 4.093 4.350 -0.000 0.000 0.198 128 E C 0.782 177.425 176.600 0.071 0.000 1.002 128 E CA 1.404 57.855 56.400 0.085 0.000 0.828 128 E CB -0.176 29.572 29.700 0.081 0.000 0.747 128 E HN 0.680 nan 8.360 nan 0.000 0.491 129 D N 1.758 122.178 120.400 0.034 0.000 2.349 129 D HA -0.105 4.535 4.640 -0.000 0.000 0.224 129 D C 1.147 177.441 176.300 -0.010 0.000 1.029 129 D CA 0.013 54.028 54.000 0.025 0.000 0.879 129 D CB -0.346 40.460 40.800 0.009 0.000 0.906 129 D HN 0.271 nan 8.370 nan 0.000 0.528 130 L N -0.969 120.229 121.223 -0.042 0.000 3.976 130 L HA -0.292 4.048 4.340 -0.000 0.000 0.418 130 L C 1.209 177.975 176.870 -0.173 0.000 1.177 130 L CA 0.588 55.358 54.840 -0.115 0.000 0.968 130 L CB -1.657 40.369 42.059 -0.055 0.000 1.933 130 L HN 0.149 nan 8.230 nan 0.000 0.976 131 R N -0.939 119.466 120.500 -0.158 0.000 2.394 131 R HA 0.199 4.539 4.340 -0.000 0.000 0.220 131 R C 0.779 176.990 176.300 -0.148 0.000 0.887 131 R CA 0.774 56.796 56.100 -0.131 0.000 1.034 131 R CB 0.920 31.183 30.300 -0.061 0.000 1.179 131 R HN 0.508 nan 8.270 nan 0.000 0.561 132 S N -1.170 114.409 115.700 -0.202 0.000 2.661 132 S HA 0.566 5.036 4.470 -0.000 0.000 0.285 132 S C -1.401 173.041 174.600 -0.264 0.000 1.138 132 S CA -1.002 57.117 58.200 -0.135 0.000 0.855 132 S CB 1.339 64.543 63.200 0.006 0.000 1.136 132 S HN 0.160 nan 8.310 nan 0.000 0.484 133 W N 0.227 121.564 121.300 0.062 0.000 2.706 133 W HA 0.666 5.326 4.660 -0.000 0.000 0.346 133 W C 0.022 176.553 176.519 0.019 0.000 1.071 133 W CA -0.582 56.799 57.345 0.061 0.000 1.206 133 W CB 1.865 31.358 29.460 0.056 0.000 1.413 133 W HN 0.682 nan 8.180 nan 0.000 0.542 134 T N 1.525 116.253 114.554 0.290 0.000 2.809 134 T HA 0.686 5.036 4.350 -0.000 0.000 0.296 134 T C -0.679 174.078 174.700 0.095 0.000 1.015 134 T CA -0.468 61.721 62.100 0.149 0.000 0.954 134 T CB -0.089 68.855 68.868 0.126 0.000 0.950 134 T HN 0.539 nan 8.240 nan 0.000 0.450 135 A N 3.744 126.552 122.820 -0.020 0.000 2.301 135 A HA 0.753 5.073 4.320 -0.000 0.000 0.298 135 A C 1.466 178.983 177.584 -0.112 0.000 1.185 135 A CA -0.154 51.783 52.037 -0.166 0.000 0.830 135 A CB 0.501 19.323 19.000 -0.295 0.000 1.112 135 A HN 1.125 nan 8.150 nan 0.000 0.508 136 A N 2.234 124.985 122.820 -0.115 0.000 1.969 136 A HA 0.227 4.547 4.320 -0.000 0.000 0.218 136 A C 0.778 178.354 177.584 -0.013 0.000 1.169 136 A CA 1.935 53.961 52.037 -0.018 0.000 0.635 136 A CB -0.417 18.617 19.000 0.057 0.000 0.810 136 A HN 0.952 nan 8.150 nan 0.000 0.445 137 D N -4.598 115.765 120.400 -0.060 0.000 2.895 137 D HA 0.349 4.989 4.640 -0.000 0.000 0.320 137 D C 0.665 176.908 176.300 -0.095 0.000 1.249 137 D CA -0.677 53.311 54.000 -0.020 0.000 0.997 137 D CB -0.142 40.714 40.800 0.093 0.000 1.430 137 D HN -0.180 nan 8.370 nan 0.000 0.558 138 M N -0.117 119.443 119.600 -0.068 0.000 2.132 138 M HA 0.056 4.536 4.480 -0.000 0.000 0.263 138 M C 2.042 178.207 176.300 -0.226 0.000 1.065 138 M CA 1.844 57.071 55.300 -0.122 0.000 1.122 138 M CB -1.388 31.165 32.600 -0.079 0.000 1.365 138 M HN 0.686 nan 8.290 nan 0.000 0.411 139 A N 0.087 122.756 122.820 -0.252 0.000 1.902 139 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 139 A C 2.328 179.640 177.584 -0.452 0.000 1.181 139 A CA 1.933 53.702 52.037 -0.446 0.000 0.623 139 A CB -0.837 17.744 19.000 -0.698 0.000 0.818 139 A HN 0.483 nan 8.150 nan 0.000 0.443 140 A N -1.342 121.227 122.820 -0.418 0.000 2.121 140 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 140 A C 2.010 179.207 177.584 -0.645 0.000 1.154 140 A CA 1.329 52.887 52.037 -0.798 0.000 0.679 140 A CB -0.346 17.977 19.000 -1.128 0.000 0.795 140 A HN 0.486 nan 8.150 nan 0.000 0.458 141 Q N -0.317 119.187 119.800 -0.492 0.000 2.124 141 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 141 Q C 2.112 177.739 176.000 -0.621 0.000 0.977 141 Q CA 2.018 57.501 55.803 -0.533 0.000 0.850 141 Q CB -0.971 27.572 28.738 -0.325 0.000 0.901 141 Q HN 0.676 nan 8.270 nan 0.000 0.429 142 T N 0.646 114.914 114.554 -0.476 0.000 2.720 142 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 142 T C 1.887 176.320 174.700 -0.445 0.000 1.037 142 T CA 1.857 63.719 62.100 -0.398 0.000 1.144 142 T CB -0.328 68.172 68.868 -0.614 0.000 0.864 142 T HN 0.316 nan 8.240 nan 0.000 0.444 143 T N 1.418 115.625 114.554 -0.578 0.000 2.821 143 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 143 T C 1.960 176.064 174.700 -0.994 0.000 1.046 143 T CA 1.132 62.754 62.100 -0.797 0.000 1.139 143 T CB -0.151 68.201 68.868 -0.860 0.000 0.871 143 T HN 0.419 nan 8.240 nan 0.000 0.454 144 K N 0.164 120.066 120.400 -0.831 0.000 2.063 144 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 144 K C 2.159 178.502 176.600 -0.429 0.000 1.048 144 K CA 1.406 57.278 56.287 -0.691 0.000 0.928 144 K CB -0.116 32.040 32.500 -0.573 0.000 0.713 144 K HN 0.410 nan 8.250 nan 0.000 0.442 145 H N 0.613 119.533 119.070 -0.251 0.000 2.389 145 H HA -0.034 4.522 4.556 -0.000 0.000 0.299 145 H C 1.929 177.186 175.328 -0.118 0.000 1.081 145 H CA 1.245 57.208 56.048 -0.142 0.000 1.345 145 H CB 0.050 29.728 29.762 -0.141 0.000 1.393 145 H HN 0.245 nan 8.280 nan 0.000 0.520 146 K N -0.162 120.196 120.400 -0.070 0.000 2.057 146 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 146 K C 2.083 178.750 176.600 0.111 0.000 1.049 146 K CA 1.169 57.444 56.287 -0.020 0.000 0.931 146 K CB -0.024 32.432 32.500 -0.074 0.000 0.714 146 K HN 0.223 nan 8.250 nan 0.000 0.440 147 W N 1.837 122.993 121.300 -0.240 0.000 2.436 147 W HA -0.030 4.630 4.660 -0.000 0.000 0.284 147 W C 1.687 178.180 176.519 -0.043 0.000 1.225 147 W CA 0.499 57.696 57.345 -0.246 0.000 1.271 147 W CB -0.560 28.525 29.460 -0.624 0.000 1.114 147 W HN 0.205 nan 8.180 nan 0.000 0.559 148 E N -0.057 120.271 120.200 0.214 0.000 2.072 148 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 148 E C 2.332 179.007 176.600 0.124 0.000 0.982 148 E CA 1.310 57.870 56.400 0.266 0.000 0.803 148 E CB -0.423 29.426 29.700 0.247 0.000 0.755 148 E HN 0.097 nan 8.360 nan 0.000 0.453 149 A N 1.254 124.089 122.820 0.025 0.000 2.015 149 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 149 A C 2.212 179.590 177.584 -0.343 0.000 1.163 149 A CA 1.471 53.434 52.037 -0.123 0.000 0.646 149 A CB -0.274 18.689 19.000 -0.061 0.000 0.806 149 A HN 0.253 nan 8.150 nan 0.000 0.448 150 A N -2.050 120.658 122.820 -0.187 0.000 2.275 150 A HA 0.292 4.612 4.320 -0.000 0.000 0.212 150 A C 0.593 178.092 177.584 -0.142 0.000 1.201 150 A CA 0.381 52.302 52.037 -0.193 0.000 0.843 150 A CB -0.434 18.529 19.000 -0.060 0.000 0.873 150 A HN 0.584 nan 8.150 nan 0.000 0.492 151 H N -1.769 117.346 119.070 0.075 0.000 2.770 151 H HA -0.139 4.417 4.556 -0.000 0.000 0.309 151 H C 1.258 176.615 175.328 0.048 0.000 1.206 151 H CA 0.625 56.715 56.048 0.070 0.000 1.147 151 H CB -2.323 27.458 29.762 0.032 0.000 1.422 151 H HN 0.258 nan 8.280 nan 0.000 0.420 152 V N -0.064 119.943 119.914 0.155 0.000 2.295 152 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 152 V C 2.675 178.820 176.094 0.085 0.000 1.049 152 V CA 2.282 64.601 62.300 0.032 0.000 1.024 152 V CB -0.755 30.980 31.823 -0.145 0.000 0.648 152 V HN 0.723 nan 8.190 nan 0.000 0.447 153 A N -0.208 122.749 122.820 0.227 0.000 1.917 153 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 153 A C 2.094 179.644 177.584 -0.056 0.000 1.182 153 A CA 2.205 54.233 52.037 -0.014 0.000 0.633 153 A CB -0.547 18.372 19.000 -0.136 0.000 0.819 153 A HN 0.559 nan 8.150 nan 0.000 0.448 154 E N -0.603 119.596 120.200 -0.001 0.000 2.058 154 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 154 E C 2.234 178.812 176.600 -0.038 0.000 0.997 154 E CA 1.451 57.834 56.400 -0.029 0.000 0.801 154 E CB -0.293 29.395 29.700 -0.021 0.000 0.746 154 E HN 0.616 nan 8.360 nan 0.000 0.450 155 Q N 0.180 119.961 119.800 -0.031 0.000 2.119 155 Q HA -0.079 4.261 4.340 -0.000 0.000 0.201 155 Q C 2.166 178.139 176.000 -0.045 0.000 0.972 155 Q CA 1.013 56.791 55.803 -0.041 0.000 0.847 155 Q CB -0.116 28.586 28.738 -0.060 0.000 0.903 155 Q HN 0.351 nan 8.270 nan 0.000 0.433 156 L N -0.147 121.025 121.223 -0.084 0.000 2.056 156 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 156 L C 2.794 179.661 176.870 -0.005 0.000 1.078 156 L CA 1.168 55.958 54.840 -0.083 0.000 0.749 156 L CB -0.486 41.454 42.059 -0.200 0.000 0.901 156 L HN 0.173 nan 8.230 nan 0.000 0.433 157 R N 0.416 120.880 120.500 -0.060 0.000 2.081 157 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 157 R C 2.378 178.623 176.300 -0.091 0.000 1.131 157 R CA 1.433 57.485 56.100 -0.081 0.000 0.960 157 R CB -0.232 30.006 30.300 -0.102 0.000 0.856 157 R HN 0.338 nan 8.270 nan 0.000 0.436 158 A N 0.073 122.861 122.820 -0.053 0.000 1.940 158 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 158 A C 1.976 179.552 177.584 -0.014 0.000 1.176 158 A CA 1.533 53.541 52.037 -0.048 0.000 0.631 158 A CB -0.813 18.178 19.000 -0.016 0.000 0.814 158 A HN 0.636 nan 8.150 nan 0.000 0.446 159 Y N 0.395 120.652 120.300 -0.071 0.000 2.130 159 Y HA -0.082 4.468 4.550 -0.000 0.000 0.287 159 Y C 1.946 177.837 175.900 -0.014 0.000 1.124 159 Y CA 1.758 59.846 58.100 -0.020 0.000 1.118 159 Y CB -0.439 38.005 38.460 -0.027 0.000 0.994 159 Y HN 0.178 nan 8.280 nan 0.000 0.497 160 L N 0.239 121.405 121.223 -0.095 0.000 2.127 160 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 160 L C 2.025 178.722 176.870 -0.289 0.000 1.089 160 L CA 1.874 56.619 54.840 -0.159 0.000 0.757 160 L CB -0.489 41.585 42.059 0.025 0.000 0.899 160 L HN 0.374 nan 8.230 nan 0.000 0.434 161 E N -1.016 118.891 120.200 -0.487 0.000 2.400 161 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 161 E C 1.738 178.052 176.600 -0.477 0.000 1.012 161 E CA 0.523 56.368 56.400 -0.924 0.000 0.875 161 E CB 0.374 29.529 29.700 -0.909 0.000 0.859 161 E HN 0.528 nan 8.360 nan 0.000 0.498 162 G N 0.484 109.114 108.800 -0.283 0.000 2.472 162 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.199 162 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.199 162 G C 1.423 176.248 174.900 -0.125 0.000 1.547 162 G CA 0.328 45.328 45.100 -0.167 0.000 0.701 162 G HN 0.022 nan 8.290 nan 0.000 0.623 163 T N 0.858 115.362 114.554 -0.084 0.000 2.653 163 T HA -0.271 4.079 4.350 -0.000 0.000 0.268 163 T C 2.307 177.026 174.700 0.031 0.000 1.035 163 T CA 1.702 63.826 62.100 0.039 0.000 1.154 163 T CB -0.738 68.280 68.868 0.249 0.000 0.862 163 T HN 0.379 nan 8.240 nan 0.000 0.441 164 c N 1.171 119.545 118.600 -0.377 0.000 2.413 164 c HA -0.067 4.503 4.570 -0.000 0.000 0.276 164 c C 2.784 176.865 174.090 -0.015 0.000 1.236 164 c CA 0.722 56.868 56.329 -0.304 0.000 1.735 164 c CB -1.278 40.882 42.510 -0.584 0.000 2.031 164 c HN 0.411 nan 8.230 nan 0.000 0.474 165 V N 0.625 120.512 119.914 -0.045 0.000 2.427 165 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 165 V C 2.391 178.457 176.094 -0.046 0.000 1.051 165 V CA 2.348 64.653 62.300 0.007 0.000 1.048 165 V CB -0.764 31.097 31.823 0.064 0.000 0.666 165 V HN 0.613 nan 8.190 nan 0.000 0.456 166 E N -1.079 119.065 120.200 -0.092 0.000 2.047 166 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 166 E C 2.046 178.453 176.600 -0.322 0.000 0.987 166 E CA 1.728 58.002 56.400 -0.209 0.000 0.799 166 E CB -0.223 29.306 29.700 -0.285 0.000 0.752 166 E HN 0.708 nan 8.360 nan 0.000 0.449 167 W N 0.718 121.890 121.300 -0.214 0.000 2.363 167 W HA -0.156 4.504 4.660 -0.000 0.000 0.296 167 W C 2.185 178.303 176.519 -0.669 0.000 1.212 167 W CA 0.196 57.264 57.345 -0.461 0.000 1.260 167 W CB -0.391 28.916 29.460 -0.255 0.000 1.131 167 W HN 0.148 nan 8.180 nan 0.000 0.530 168 L N 1.168 122.328 121.223 -0.104 0.000 2.012 168 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 168 L C 2.304 178.970 176.870 -0.340 0.000 1.073 168 L CA 1.903 56.664 54.840 -0.132 0.000 0.748 168 L CB -0.989 41.029 42.059 -0.067 0.000 0.891 168 L HN -0.062 nan 8.230 nan 0.000 0.431 169 R N -0.782 119.528 120.500 -0.318 0.000 2.083 169 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 169 R C 2.473 178.602 176.300 -0.285 0.000 1.137 169 R CA 1.845 57.741 56.100 -0.339 0.000 0.951 169 R CB -0.549 29.730 30.300 -0.035 0.000 0.851 169 R HN 0.396 nan 8.270 nan 0.000 0.434 170 R N 0.107 120.435 120.500 -0.285 0.000 2.083 170 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 170 R C 1.896 178.099 176.300 -0.161 0.000 1.137 170 R CA 1.815 57.769 56.100 -0.243 0.000 0.951 170 R CB -0.290 29.785 30.300 -0.375 0.000 0.851 170 R HN 0.220 nan 8.270 nan 0.000 0.434 171 Y N 0.891 121.086 120.300 -0.174 0.000 2.181 171 Y HA -0.147 4.403 4.550 0.000 0.000 0.288 171 Y C 2.250 177.763 175.900 -0.645 0.000 1.146 171 Y CA 0.884 58.764 58.100 -0.367 0.000 1.164 171 Y CB -0.737 37.471 38.460 -0.420 0.000 0.982 171 Y HN 0.050 nan 8.280 nan 0.000 0.515 172 L N -0.477 120.456 121.223 -0.485 0.000 2.127 172 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 172 L C 2.557 179.242 176.870 -0.308 0.000 1.089 172 L CA 1.322 55.789 54.840 -0.621 0.000 0.757 172 L CB -0.367 40.997 42.059 -1.159 0.000 0.899 172 L HN 0.190 nan 8.230 nan 0.000 0.434 173 E N 0.491 120.605 120.200 -0.143 0.000 2.008 173 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 173 E C 1.880 178.462 176.600 -0.029 0.000 0.986 173 E CA 1.259 57.680 56.400 0.035 0.000 0.807 173 E CB -0.282 29.466 29.700 0.080 0.000 0.766 173 E HN 0.573 nan 8.360 nan 0.000 0.450 174 N N -0.407 118.275 118.700 -0.030 0.000 2.205 174 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 174 N C 1.289 176.790 175.510 -0.016 0.000 1.015 174 N CA 0.882 53.958 53.050 0.043 0.000 0.862 174 N CB -0.039 38.556 38.487 0.180 0.000 0.986 174 N HN 0.038 nan 8.380 nan 0.000 0.429 175 G N 0.662 109.250 108.800 -0.353 0.000 3.820 175 G HA2 0.036 3.996 3.960 -0.000 0.000 0.293 175 G HA3 0.036 3.996 3.960 -0.000 0.000 0.293 175 G C 0.880 175.541 174.900 -0.398 0.000 1.152 175 G CA -0.425 44.296 45.100 -0.631 0.000 0.921 175 G HN 0.116 nan 8.290 nan 0.000 0.544 176 K N 0.917 121.207 120.400 -0.182 0.000 2.059 176 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 176 K C 1.936 178.512 176.600 -0.040 0.000 1.050 176 K CA 1.764 58.006 56.287 -0.075 0.000 0.927 176 K CB -0.074 32.430 32.500 0.007 0.000 0.714 176 K HN 0.415 nan 8.250 nan 0.000 0.447 177 E N -0.694 119.496 120.200 -0.016 0.000 2.267 177 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 177 E C 1.659 178.265 176.600 0.010 0.000 0.998 177 E CA 1.683 58.092 56.400 0.015 0.000 0.830 177 E CB 0.048 29.771 29.700 0.038 0.000 0.751 177 E HN 0.654 nan 8.360 nan 0.000 0.491 178 T N -2.648 111.891 114.554 -0.025 0.000 3.075 178 T HA 0.135 4.485 4.350 -0.000 0.000 0.251 178 T C 1.891 176.549 174.700 -0.070 0.000 0.979 178 T CA -0.352 61.728 62.100 -0.034 0.000 1.033 178 T CB -0.333 68.562 68.868 0.045 0.000 1.104 178 T HN -0.012 nan 8.240 nan 0.000 0.473 179 L N 0.833 121.979 121.223 -0.129 0.000 2.109 179 L HA 0.128 4.468 4.340 -0.000 0.000 0.207 179 L C 1.929 178.840 176.870 0.067 0.000 1.086 179 L CA 1.117 55.910 54.840 -0.077 0.000 0.760 179 L CB -0.521 41.326 42.059 -0.353 0.000 0.910 179 L HN 0.328 nan 8.230 nan 0.000 0.437 180 Q N 1.017 120.839 119.800 0.036 0.000 2.399 180 Q HA 0.136 4.476 4.340 -0.000 0.000 0.307 180 Q C -0.129 175.974 176.000 0.172 0.000 0.933 180 Q CA -0.188 55.703 55.803 0.147 0.000 0.995 180 Q CB 0.220 29.039 28.738 0.134 0.000 1.191 180 Q HN 0.438 nan 8.270 nan 0.000 0.426 181 R N -1.315 119.309 120.500 0.206 0.000 2.873 181 R HA 0.692 5.032 4.340 -0.000 0.000 0.264 181 R C -0.970 175.521 176.300 0.319 0.000 1.026 181 R CA -0.550 55.672 56.100 0.203 0.000 1.002 181 R CB 1.552 31.930 30.300 0.129 0.000 1.174 181 R HN -0.208 nan 8.270 nan 0.000 0.488 182 T N 1.208 115.930 114.554 0.280 0.000 3.143 182 T HA 0.240 4.590 4.350 -0.000 0.000 0.312 182 T C -1.724 173.158 174.700 0.305 0.000 0.986 182 T CA -0.824 61.477 62.100 0.335 0.000 1.024 182 T CB 1.251 70.268 68.868 0.247 0.000 1.030 182 T HN 0.507 nan 8.240 nan 0.000 0.448 183 D N 2.732 123.355 120.400 0.372 0.000 2.392 183 D HA 0.496 5.136 4.640 -0.000 0.000 0.228 183 D C 0.231 176.654 176.300 0.205 0.000 1.074 183 D CA -0.320 53.837 54.000 0.263 0.000 0.838 183 D CB 1.623 42.575 40.800 0.254 0.000 1.067 183 D HN 0.698 nan 8.370 nan 0.000 0.511 184 A N 4.402 127.304 122.820 0.136 0.000 2.498 184 A HA 0.324 4.644 4.320 -0.000 0.000 0.239 184 A C -2.012 175.565 177.584 -0.010 0.000 1.068 184 A CA -0.816 51.241 52.037 0.033 0.000 0.766 184 A CB -0.145 18.899 19.000 0.074 0.000 1.003 184 A HN 0.327 nan 8.150 nan 0.000 0.497 185 P HA 0.159 nan 4.420 nan 0.000 0.271 185 P C -0.969 176.376 177.300 0.074 0.000 1.216 185 P CA -0.005 63.101 63.100 0.010 0.000 0.771 185 P CB 0.589 32.157 31.700 -0.220 0.000 0.864 186 K N 1.929 122.421 120.400 0.154 0.000 2.248 186 K HA 0.362 4.682 4.320 -0.000 0.000 0.281 186 K C 0.688 177.408 176.600 0.199 0.000 1.054 186 K CA -0.328 56.047 56.287 0.146 0.000 0.903 186 K CB 0.670 33.255 32.500 0.142 0.000 1.077 186 K HN 0.507 nan 8.250 nan 0.000 0.474 187 T N -0.002 114.654 114.554 0.170 0.000 2.942 187 T HA 0.533 4.883 4.350 -0.000 0.000 0.289 187 T C -0.451 174.417 174.700 0.280 0.000 1.044 187 T CA -0.823 61.396 62.100 0.198 0.000 1.023 187 T CB 1.555 70.476 68.868 0.088 0.000 1.123 187 T HN 0.830 nan 8.240 nan 0.000 0.512 188 H N 0.111 119.292 119.070 0.184 0.000 2.904 188 H HA 0.511 5.067 4.556 -0.000 0.000 0.290 188 H C -2.087 173.423 175.328 0.303 0.000 1.437 188 H CA -1.100 55.057 56.048 0.182 0.000 1.147 188 H CB 1.370 31.202 29.762 0.117 0.000 1.824 188 H HN 0.826 nan 8.280 nan 0.000 0.505 189 M N 1.861 121.683 119.600 0.370 0.000 2.530 189 M HA 0.440 4.920 4.480 -0.000 0.000 0.307 189 M C -1.060 175.555 176.300 0.524 0.000 1.161 189 M CA -0.477 55.066 55.300 0.405 0.000 0.903 189 M CB 2.433 35.321 32.600 0.481 0.000 1.711 189 M HN 0.919 nan 8.290 nan 0.000 0.451 190 T N -0.869 113.871 114.554 0.311 0.000 2.924 190 T HA 0.533 4.883 4.350 -0.000 0.000 0.291 190 T C -1.187 173.250 174.700 -0.439 0.000 1.045 190 T CA -0.678 61.463 62.100 0.069 0.000 1.015 190 T CB 1.620 70.537 68.868 0.081 0.000 1.103 190 T HN 0.763 nan 8.240 nan 0.000 0.496 191 H N 1.316 119.840 119.070 -0.910 0.000 2.689 191 H HA 0.385 4.941 4.556 -0.000 0.000 0.346 191 H C -1.434 173.399 175.328 -0.825 0.000 1.037 191 H CA -0.525 54.881 56.048 -1.070 0.000 1.234 191 H CB 1.252 29.994 29.762 -1.700 0.000 1.572 191 H HN 0.768 nan 8.280 nan 0.000 0.524 192 H N 2.890 121.650 119.070 -0.517 0.000 2.782 192 H HA 0.341 4.897 4.556 -0.000 0.000 0.347 192 H C -0.498 174.598 175.328 -0.386 0.000 1.038 192 H CA -0.570 55.304 56.048 -0.290 0.000 1.255 192 H CB 1.660 31.301 29.762 -0.201 0.000 1.623 192 H HN 0.696 nan 8.280 nan 0.000 0.525 193 A N 3.551 126.314 122.820 -0.095 0.000 2.395 193 A HA 0.307 4.627 4.320 -0.000 0.000 0.286 193 A C 1.148 178.678 177.584 -0.090 0.000 1.193 193 A CA -0.367 51.603 52.037 -0.110 0.000 0.852 193 A CB -0.020 18.975 19.000 -0.008 0.000 1.118 193 A HN 0.537 nan 8.150 nan 0.000 0.524 194 V N 3.021 122.863 119.914 -0.120 0.000 2.221 194 V HA -0.094 4.026 4.120 -0.000 0.000 0.242 194 V C 1.737 177.788 176.094 -0.070 0.000 1.041 194 V CA 2.300 64.545 62.300 -0.091 0.000 0.995 194 V CB -0.995 30.769 31.823 -0.099 0.000 0.635 194 V HN 1.017 nan 8.190 nan 0.000 0.448 195 S N -0.089 115.568 115.700 -0.071 0.000 2.786 195 S HA 0.300 4.770 4.470 -0.000 0.000 0.302 195 S C 0.223 174.754 174.600 -0.115 0.000 1.080 195 S CA -0.108 58.048 58.200 -0.073 0.000 0.925 195 S CB 1.065 64.241 63.200 -0.041 0.000 1.325 195 S HN 0.327 nan 8.310 nan 0.000 0.576 196 D N -0.245 120.027 120.400 -0.214 0.000 2.349 196 D HA 0.184 4.824 4.640 -0.000 0.000 0.215 196 D C 0.529 176.552 176.300 -0.461 0.000 1.016 196 D CA 0.475 54.266 54.000 -0.347 0.000 0.870 196 D CB -0.026 40.493 40.800 -0.468 0.000 0.917 196 D HN 0.541 nan 8.370 nan 0.000 0.524 197 H N -0.587 118.473 119.070 -0.016 0.000 3.233 197 H HA 0.371 4.927 4.556 -0.000 0.000 0.263 197 H C -0.214 175.094 175.328 -0.034 0.000 1.168 197 H CA -0.041 55.997 56.048 -0.016 0.000 1.159 197 H CB 1.172 30.927 29.762 -0.013 0.000 1.593 197 H HN 0.150 nan 8.280 nan 0.000 0.580 198 E N 0.615 120.825 120.200 0.016 0.000 2.356 198 E HA 0.689 5.039 4.350 -0.000 0.000 0.275 198 E C -1.426 175.098 176.600 -0.126 0.000 0.904 198 E CA -0.873 55.497 56.400 -0.049 0.000 0.757 198 E CB 2.684 32.356 29.700 -0.047 0.000 1.232 198 E HN 0.241 nan 8.360 nan 0.000 0.442 199 A N 1.789 124.480 122.820 -0.216 0.000 2.486 199 A HA 0.587 4.907 4.320 -0.000 0.000 0.300 199 A C -1.040 176.255 177.584 -0.481 0.000 1.048 199 A CA -0.593 51.212 52.037 -0.386 0.000 0.696 199 A CB 2.055 20.770 19.000 -0.474 0.000 1.278 199 A HN 0.393 nan 8.150 nan 0.000 0.405 200 T N 2.322 116.562 114.554 -0.523 0.000 2.771 200 T HA 0.608 4.958 4.350 -0.000 0.000 0.281 200 T C -0.755 173.592 174.700 -0.589 0.000 0.982 200 T CA -0.349 61.463 62.100 -0.480 0.000 0.978 200 T CB -0.232 68.455 68.868 -0.302 0.000 0.930 200 T HN 0.488 nan 8.240 nan 0.000 0.447 201 L N 5.309 126.173 121.223 -0.598 0.000 2.282 201 L HA 0.592 4.932 4.340 -0.000 0.000 0.288 201 L C 0.447 177.174 176.870 -0.238 0.000 1.033 201 L CA -0.891 53.659 54.840 -0.483 0.000 0.807 201 L CB 1.414 43.161 42.059 -0.520 0.000 1.209 201 L HN 0.556 nan 8.230 nan 0.000 0.423 202 R N 2.705 123.158 120.500 -0.079 0.000 2.387 202 R HA 0.443 4.783 4.340 -0.000 0.000 0.314 202 R C -1.274 175.132 176.300 0.177 0.000 0.958 202 R CA -0.425 55.674 56.100 -0.002 0.000 0.846 202 R CB 1.618 31.738 30.300 -0.301 0.000 1.147 202 R HN 0.689 nan 8.270 nan 0.000 0.447 203 c N 6.651 125.392 118.600 0.234 0.000 2.264 203 c HA 0.543 5.113 4.570 -0.000 0.000 0.324 203 c C -1.023 173.025 174.090 -0.070 0.000 1.267 203 c CA -0.657 55.714 56.329 0.071 0.000 1.618 203 c CB -0.601 41.795 42.510 -0.190 0.000 2.278 203 c HN 0.885 nan 8.230 nan 0.000 0.499 204 W N 4.174 125.403 121.300 -0.119 0.000 2.496 204 W HA 0.627 5.286 4.660 -0.001 0.000 0.327 204 W C 0.010 176.520 176.519 -0.015 0.000 1.086 204 W CA -0.374 56.917 57.345 -0.089 0.000 1.222 204 W CB 1.395 30.599 29.460 -0.426 0.000 1.304 204 W HN 0.882 nan 8.180 nan 0.000 0.547 205 A N 4.162 127.212 122.820 0.382 0.000 2.353 205 A HA 0.869 5.189 4.320 -0.000 0.000 0.299 205 A C -1.422 176.502 177.584 0.567 0.000 1.089 205 A CA -0.557 51.661 52.037 0.302 0.000 0.736 205 A CB 0.594 19.606 19.000 0.021 0.000 1.195 205 A HN 0.676 nan 8.150 nan 0.000 0.447 206 L N 0.825 122.349 121.223 0.502 0.000 2.327 206 L HA 0.586 4.926 4.340 -0.000 0.000 0.258 206 L C 0.634 177.718 176.870 0.356 0.000 1.024 206 L CA -0.993 54.109 54.840 0.436 0.000 0.825 206 L CB 2.017 44.265 42.059 0.314 0.000 1.386 206 L HN 0.815 nan 8.230 nan 0.000 0.417 207 S N 0.751 116.560 115.700 0.181 0.000 3.549 207 S HA -0.213 4.257 4.470 -0.000 0.000 0.366 207 S C -0.409 174.302 174.600 0.186 0.000 1.012 207 S CA 0.928 59.197 58.200 0.115 0.000 1.141 207 S CB -1.905 61.361 63.200 0.110 0.000 0.910 207 S HN 0.521 nan 8.310 nan 0.000 0.471 208 F N -1.323 118.717 119.950 0.150 0.000 2.523 208 F HA 0.894 5.421 4.527 -0.000 0.000 0.329 208 F C -0.523 175.503 175.800 0.375 0.000 1.061 208 F CA -1.682 56.377 58.000 0.099 0.000 0.967 208 F CB 0.927 39.792 39.000 -0.225 0.000 1.218 208 F HN 0.056 nan 8.300 nan 0.000 0.480 209 Y N 2.584 123.163 120.300 0.464 0.000 2.480 209 Y HA 0.478 5.028 4.550 -0.000 0.000 0.329 209 Y C -2.929 173.273 175.900 0.503 0.000 1.127 209 Y CA -2.297 56.080 58.100 0.461 0.000 1.037 209 Y CB 2.383 41.037 38.460 0.323 0.000 1.320 209 Y HN 0.544 nan 8.280 nan 0.000 0.446 210 P HA 0.170 nan 4.420 nan 0.000 0.277 210 P C -0.063 177.134 177.300 -0.172 0.000 1.276 210 P CA 0.482 63.094 63.100 -0.813 0.000 0.788 210 P CB 0.974 32.261 31.700 -0.688 0.000 1.114 211 A N -0.695 121.776 122.820 -0.582 0.000 2.019 211 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 211 A C 1.154 178.730 177.584 -0.013 0.000 1.164 211 A CA 1.140 52.829 52.037 -0.580 0.000 0.644 211 A CB -1.171 17.040 19.000 -1.314 0.000 0.805 211 A HN 0.611 nan 8.150 nan 0.000 0.449 212 E N -0.010 120.112 120.200 -0.130 0.000 2.558 212 E HA 0.341 4.691 4.350 -0.000 0.000 0.255 212 E C -0.465 176.107 176.600 -0.046 0.000 0.968 212 E CA 0.546 56.881 56.400 -0.108 0.000 0.939 212 E CB -0.069 29.522 29.700 -0.181 0.000 0.921 212 E HN 0.431 nan 8.360 nan 0.000 0.477 213 I N 2.821 123.355 120.570 -0.061 0.000 2.842 213 I HA 0.260 4.430 4.170 -0.000 0.000 0.296 213 I C -1.485 174.566 176.117 -0.109 0.000 1.538 213 I CA -0.345 60.891 61.300 -0.107 0.000 0.994 213 I CB 2.098 39.915 38.000 -0.306 0.000 1.372 213 I HN 0.485 nan 8.210 nan 0.000 0.478 214 T N 6.713 121.201 114.554 -0.111 0.000 2.840 214 T HA 0.563 4.913 4.350 -0.000 0.000 0.287 214 T C -0.832 173.809 174.700 -0.099 0.000 0.991 214 T CA -0.408 61.639 62.100 -0.089 0.000 0.964 214 T CB 1.215 70.042 68.868 -0.069 0.000 0.954 214 T HN 0.281 nan 8.240 nan 0.000 0.438 215 L N 4.274 125.439 121.223 -0.096 0.000 2.316 215 L HA 0.597 4.937 4.340 -0.000 0.000 0.280 215 L C 0.274 177.086 176.870 -0.097 0.000 1.006 215 L CA -0.793 53.973 54.840 -0.124 0.000 0.836 215 L CB 1.439 43.421 42.059 -0.129 0.000 1.221 215 L HN 0.739 nan 8.230 nan 0.000 0.418 216 T N -2.124 112.370 114.554 -0.100 0.000 2.861 216 T HA 0.529 4.879 4.350 -0.000 0.000 0.287 216 T C -0.943 173.748 174.700 -0.015 0.000 1.003 216 T CA -0.670 61.421 62.100 -0.014 0.000 0.977 216 T CB 1.406 70.283 68.868 0.014 0.000 0.996 216 T HN 0.324 nan 8.240 nan 0.000 0.448 217 W N 1.113 122.494 121.300 0.134 0.000 2.448 217 W HA 0.612 5.272 4.660 0.001 0.000 0.339 217 W C 0.341 176.972 176.519 0.185 0.000 1.124 217 W CA -0.487 56.966 57.345 0.180 0.000 1.262 217 W CB 1.537 31.091 29.460 0.157 0.000 1.251 217 W HN 0.627 nan 8.180 nan 0.000 0.597 218 Q N 2.053 122.188 119.800 0.557 0.000 2.289 218 Q HA 0.320 4.660 4.340 -0.000 0.000 0.270 218 Q C -0.964 175.149 176.000 0.189 0.000 1.038 218 Q CA -1.102 54.890 55.803 0.314 0.000 0.812 218 Q CB 2.762 31.670 28.738 0.284 0.000 1.300 218 Q HN 0.378 nan 8.270 nan 0.000 0.427 219 R N 2.712 123.192 120.500 -0.033 0.000 2.310 219 R HA 0.204 4.544 4.340 -0.000 0.000 0.316 219 R C -1.226 174.970 176.300 -0.173 0.000 1.004 219 R CA -0.069 55.822 56.100 -0.347 0.000 0.900 219 R CB 0.412 30.334 30.300 -0.630 0.000 1.152 219 R HN 0.667 nan 8.270 nan 0.000 0.513 220 D N 3.608 123.945 120.400 -0.106 0.000 2.823 220 D HA -0.118 4.522 4.640 -0.000 0.000 0.248 220 D C 0.603 176.897 176.300 -0.009 0.000 1.076 220 D CA 1.500 55.471 54.000 -0.047 0.000 0.760 220 D CB -1.258 39.504 40.800 -0.064 0.000 1.065 220 D HN 1.033 nan 8.370 nan 0.000 0.432 221 G N 0.604 109.422 108.800 0.029 0.000 2.269 221 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.277 221 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.277 221 G C 0.060 174.956 174.900 -0.007 0.000 1.008 221 G CA 1.158 46.275 45.100 0.029 0.000 0.774 221 G HN 0.786 nan 8.290 nan 0.000 0.511 222 E N 0.278 120.475 120.200 -0.004 0.000 2.275 222 E HA 0.481 4.831 4.350 -0.000 0.000 0.270 222 E C -1.087 175.516 176.600 0.005 0.000 0.882 222 E CA -1.124 55.267 56.400 -0.015 0.000 0.758 222 E CB 1.380 31.070 29.700 -0.016 0.000 1.195 222 E HN 0.097 nan 8.360 nan 0.000 0.419 223 D N 2.116 122.513 120.400 -0.005 0.000 2.601 223 D HA -0.093 4.547 4.640 -0.000 0.000 0.229 223 D C -0.233 176.101 176.300 0.056 0.000 1.140 223 D CA 0.992 55.009 54.000 0.029 0.000 0.862 223 D CB 0.498 41.302 40.800 0.006 0.000 1.192 223 D HN 0.323 nan 8.370 nan 0.000 0.480 224 Q N 0.648 120.513 119.800 0.108 0.000 2.418 224 Q HA 0.494 4.834 4.340 -0.000 0.000 0.282 224 Q C -1.338 174.737 176.000 0.124 0.000 1.044 224 Q CA -0.590 55.277 55.803 0.106 0.000 0.813 224 Q CB 2.198 31.006 28.738 0.116 0.000 1.428 224 Q HN 0.566 nan 8.270 nan 0.000 0.402 229 E N 3.404 123.656 120.200 0.087 0.000 2.191 229 E HA 0.669 5.019 4.350 -0.000 0.000 0.278 229 E C -1.369 175.260 176.600 0.047 0.000 0.972 229 E CA -0.895 55.557 56.400 0.087 0.000 0.804 229 E CB 1.176 30.990 29.700 0.190 0.000 1.110 229 E HN 0.474 nan 8.360 nan 0.000 0.394 230 L N 5.716 126.866 121.223 -0.122 0.000 2.406 230 L HA 0.321 4.661 4.340 -0.000 0.000 0.272 230 L C -1.001 175.607 176.870 -0.437 0.000 0.980 230 L CA -0.805 53.892 54.840 -0.240 0.000 0.831 230 L CB 1.629 43.625 42.059 -0.106 0.000 1.253 230 L HN 0.384 nan 8.230 nan 0.000 0.406 231 V N 1.155 120.601 119.914 -0.781 0.000 2.863 231 V HA 0.558 4.678 4.120 -0.000 0.000 0.307 231 V C 0.312 176.173 176.094 -0.388 0.000 1.061 231 V CA -0.855 61.026 62.300 -0.699 0.000 1.024 231 V CB 1.379 32.548 31.823 -1.090 0.000 1.049 231 V HN 0.882 nan 8.190 nan 0.000 0.471 232 E N 1.140 121.191 120.200 -0.247 0.000 2.392 232 E HA 0.126 4.476 4.350 -0.000 0.000 0.264 232 E C -0.220 176.332 176.600 -0.080 0.000 1.024 232 E CA -0.320 56.001 56.400 -0.131 0.000 0.903 232 E CB 0.676 30.324 29.700 -0.087 0.000 0.963 232 E HN 0.874 nan 8.360 nan 0.000 0.432 233 T N 5.165 119.714 114.554 -0.009 0.000 2.867 233 T HA 0.056 4.406 4.350 -0.000 0.000 0.297 233 T C 0.117 174.898 174.700 0.135 0.000 0.989 233 T CA 0.155 62.318 62.100 0.106 0.000 1.159 233 T CB 0.056 69.000 68.868 0.126 0.000 0.928 233 T HN 0.408 nan 8.240 nan 0.000 0.538 234 R N 3.813 124.419 120.500 0.177 0.000 2.711 234 R HA 0.583 4.923 4.340 -0.000 0.000 0.284 234 R C -3.160 173.234 176.300 0.157 0.000 0.968 234 R CA -2.495 53.699 56.100 0.156 0.000 0.924 234 R CB 1.344 31.703 30.300 0.099 0.000 1.162 234 R HN 0.270 nan 8.270 nan 0.000 0.465 235 P HA 0.098 nan 4.420 nan 0.000 0.280 235 P C -0.129 177.040 177.300 -0.218 0.000 1.244 235 P CA -0.160 62.758 63.100 -0.304 0.000 0.784 235 P CB 1.752 33.309 31.700 -0.239 0.000 0.913 236 A N 3.246 125.885 122.820 -0.301 0.000 1.970 236 A HA 0.284 4.604 4.320 -0.000 0.000 0.216 236 A C 1.660 179.165 177.584 -0.133 0.000 1.170 236 A CA 1.600 53.546 52.037 -0.152 0.000 0.645 236 A CB -1.197 17.719 19.000 -0.139 0.000 0.816 236 A HN 0.683 nan 8.150 nan 0.000 0.447 237 G N -0.367 108.320 108.800 -0.188 0.000 2.211 237 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.201 237 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.201 237 G C 0.164 174.991 174.900 -0.121 0.000 0.997 237 G CA 0.734 45.755 45.100 -0.131 0.000 0.652 237 G HN 0.814 nan 8.290 nan 0.000 0.500 238 D N -0.527 119.790 120.400 -0.138 0.000 2.538 238 D HA 0.466 5.106 4.640 -0.000 0.000 0.231 238 D C 1.568 177.796 176.300 -0.119 0.000 1.229 238 D CA 0.319 54.256 54.000 -0.104 0.000 0.828 238 D CB -0.114 40.642 40.800 -0.073 0.000 1.035 238 D HN 1.493 nan 8.370 nan 0.000 0.495 239 G N -0.074 108.621 108.800 -0.175 0.000 2.175 239 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 239 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 239 G C 0.407 175.232 174.900 -0.125 0.000 0.982 239 G CA 0.443 45.452 45.100 -0.152 0.000 0.641 239 G HN 0.886 nan 8.290 nan 0.000 0.527 240 T N -1.905 112.507 114.554 -0.236 0.000 2.926 240 T HA 0.841 5.191 4.350 -0.000 0.000 0.289 240 T C -0.347 174.033 174.700 -0.533 0.000 1.054 240 T CA -0.945 61.074 62.100 -0.135 0.000 1.015 240 T CB 2.472 71.312 68.868 -0.046 0.000 1.167 240 T HN 0.434 nan 8.240 nan 0.000 0.526 241 F N -0.168 119.495 119.950 -0.479 0.000 2.639 241 F HA 0.690 5.217 4.527 -0.000 0.000 0.339 241 F C 0.367 175.689 175.800 -0.797 0.000 1.071 241 F CA -0.955 56.663 58.000 -0.635 0.000 0.994 241 F CB 2.123 40.707 39.000 -0.693 0.000 1.341 241 F HN 0.619 nan 8.300 nan 0.000 0.498 242 Q N 0.580 120.337 119.800 -0.073 0.000 2.456 242 Q HA 0.674 5.014 4.340 -0.000 0.000 0.283 242 Q C -1.525 174.738 176.000 0.438 0.000 1.084 242 Q CA -1.344 54.641 55.803 0.303 0.000 0.801 242 Q CB 3.845 32.777 28.738 0.323 0.000 1.434 242 Q HN 0.545 nan 8.270 nan 0.000 0.419 243 K N 1.137 121.829 120.400 0.487 0.000 2.622 243 K HA 0.402 4.722 4.320 -0.000 0.000 0.273 243 K C -2.088 174.589 176.600 0.129 0.000 0.957 243 K CA -0.569 55.846 56.287 0.213 0.000 0.861 243 K CB 1.764 34.396 32.500 0.221 0.000 1.405 243 K HN 0.779 nan 8.250 nan 0.000 0.406 244 W N 1.059 122.233 121.300 -0.210 0.000 3.083 244 W HA 0.827 5.488 4.660 0.001 0.000 0.333 244 W C -1.959 174.417 176.519 -0.240 0.000 1.217 244 W CA -1.068 56.015 57.345 -0.436 0.000 1.170 244 W CB 1.479 30.249 29.460 -1.149 0.000 1.437 244 W HN 0.688 nan 8.180 nan 0.000 0.557 245 A N 1.466 124.497 122.820 0.351 0.000 2.381 245 A HA 0.828 5.148 4.320 -0.000 0.000 0.299 245 A C -1.272 176.759 177.584 0.743 0.000 1.049 245 A CA -0.465 51.836 52.037 0.440 0.000 0.715 245 A CB 1.207 20.363 19.000 0.260 0.000 1.222 245 A HN 1.229 nan 8.150 nan 0.000 0.428 246 A N 0.993 124.169 122.820 0.594 0.000 2.354 246 A HA 0.898 5.218 4.320 -0.000 0.000 0.321 246 A C -0.895 176.575 177.584 -0.191 0.000 1.125 246 A CA -0.660 51.497 52.037 0.200 0.000 0.799 246 A CB 1.687 20.730 19.000 0.071 0.000 1.293 246 A HN 2.098 nan 8.150 nan 0.000 0.452 247 V N 1.629 121.163 119.914 -0.634 0.000 2.808 247 V HA 0.543 4.663 4.120 -0.000 0.000 0.308 247 V C -1.147 174.585 176.094 -0.603 0.000 1.099 247 V CA -0.482 61.389 62.300 -0.715 0.000 0.920 247 V CB 2.046 33.133 31.823 -1.226 0.000 1.014 247 V HN 0.798 nan 8.190 nan 0.000 0.425 248 V N 7.334 127.008 119.914 -0.400 0.000 2.432 248 V HA 0.498 4.618 4.120 -0.000 0.000 0.271 248 V C 0.134 175.984 176.094 -0.405 0.000 1.046 248 V CA 0.057 62.148 62.300 -0.349 0.000 0.945 248 V CB 1.283 32.985 31.823 -0.201 0.000 0.992 248 V HN 0.904 nan 8.190 nan 0.000 0.471 249 V N 3.994 123.610 119.914 -0.496 0.000 2.769 249 V HA 0.731 4.851 4.120 -0.000 0.000 0.312 249 V C -2.822 173.135 176.094 -0.229 0.000 1.061 249 V CA -3.087 58.908 62.300 -0.509 0.000 0.931 249 V CB 1.964 33.208 31.823 -0.965 0.000 1.010 249 V HN 0.631 nan 8.190 nan 0.000 0.433 250 P HA 0.177 nan 4.420 nan 0.000 0.267 250 P C 0.099 177.405 177.300 0.010 0.000 1.205 250 P CA 0.240 63.339 63.100 -0.001 0.000 0.765 250 P CB 0.422 32.154 31.700 0.053 0.000 0.828 251 S N 2.650 118.365 115.700 0.024 0.000 2.575 251 S HA 0.255 4.725 4.470 -0.000 0.000 0.295 251 S C 1.308 175.954 174.600 0.076 0.000 1.267 251 S CA 0.325 58.554 58.200 0.048 0.000 1.074 251 S CB -0.898 62.338 63.200 0.059 0.000 0.829 251 S HN 0.997 nan 8.310 nan 0.000 0.497 252 G N 2.794 111.648 108.800 0.089 0.000 2.141 252 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.231 252 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.231 252 G C 0.237 175.205 174.900 0.113 0.000 0.984 252 G CA 0.273 45.432 45.100 0.097 0.000 0.660 252 G HN 0.743 nan 8.290 nan 0.000 0.525 253 Q N -0.927 118.953 119.800 0.133 0.000 2.118 253 Q HA 0.248 4.588 4.340 -0.000 0.000 0.219 253 Q C 1.591 177.767 176.000 0.294 0.000 0.794 253 Q CA 0.092 56.014 55.803 0.197 0.000 1.035 253 Q CB 0.491 29.367 28.738 0.229 0.000 1.177 253 Q HN 0.452 nan 8.270 nan 0.000 0.478 254 E N 1.861 122.190 120.200 0.215 0.000 2.086 254 E HA -0.282 4.068 4.350 -0.000 0.000 0.200 254 E C 2.033 178.854 176.600 0.369 0.000 1.012 254 E CA 1.921 58.469 56.400 0.246 0.000 0.812 254 E CB -0.028 29.829 29.700 0.262 0.000 0.743 254 E HN 0.360 nan 8.360 nan 0.000 0.453 255 Q N 0.842 120.815 119.800 0.287 0.000 2.197 255 Q HA -0.222 4.118 4.340 -0.000 0.000 0.207 255 Q C 1.854 177.983 176.000 0.215 0.000 0.984 255 Q CA 1.595 57.536 55.803 0.231 0.000 0.869 255 Q CB -0.534 28.297 28.738 0.155 0.000 0.906 255 Q HN 0.340 nan 8.270 nan 0.000 0.426 256 R N -0.340 120.291 120.500 0.218 0.000 2.115 256 R HA -0.020 4.320 4.340 -0.000 0.000 0.230 256 R C 0.250 176.549 176.300 -0.002 0.000 1.111 256 R CA 0.712 56.846 56.100 0.058 0.000 0.976 256 R CB -0.174 30.085 30.300 -0.068 0.000 0.870 256 R HN 0.257 nan 8.270 nan 0.000 0.445 257 Y N 0.686 121.083 120.300 0.161 0.000 2.299 257 Y HA 0.194 4.744 4.550 0.000 0.000 0.326 257 Y C 0.699 176.805 175.900 0.344 0.000 1.164 257 Y CA -0.595 57.658 58.100 0.256 0.000 1.234 257 Y CB 1.350 39.923 38.460 0.190 0.000 1.219 257 Y HN -0.080 nan 8.280 nan 0.000 0.497 258 T N -0.826 114.027 114.554 0.499 0.000 2.916 258 T HA 0.468 4.818 4.350 -0.000 0.000 0.298 258 T C -1.076 173.584 174.700 -0.067 0.000 1.031 258 T CA -0.898 61.316 62.100 0.190 0.000 0.993 258 T CB 1.011 69.895 68.868 0.028 0.000 1.045 258 T HN 0.825 nan 8.240 nan 0.000 0.454 259 c N 4.322 122.609 118.600 -0.523 0.000 2.341 259 c HA 0.656 5.226 4.570 -0.000 0.000 0.338 259 c C -0.435 173.216 174.090 -0.731 0.000 1.257 259 c CA -0.315 55.463 56.329 -0.919 0.000 1.883 259 c CB -0.598 41.194 42.510 -1.196 0.000 2.334 259 c HN 1.008 nan 8.230 nan 0.000 0.524 260 H N 4.210 123.093 119.070 -0.313 0.000 2.529 260 H HA 0.532 5.088 4.556 -0.000 0.000 0.348 260 H C -0.851 174.370 175.328 -0.179 0.000 1.079 260 H CA -0.344 55.599 56.048 -0.176 0.000 1.198 260 H CB 1.832 31.528 29.762 -0.110 0.000 1.521 260 H HN 0.520 nan 8.280 nan 0.000 0.514 261 V N 3.642 123.524 119.914 -0.052 0.000 2.448 261 V HA 0.248 4.368 4.120 -0.000 0.000 0.295 261 V C -0.169 175.903 176.094 -0.036 0.000 1.025 261 V CA -0.768 61.486 62.300 -0.077 0.000 0.859 261 V CB 1.990 33.751 31.823 -0.103 0.000 0.988 261 V HN 0.715 nan 8.190 nan 0.000 0.431 262 Q N 3.751 123.524 119.800 -0.045 0.000 2.330 262 Q HA 0.592 4.932 4.340 -0.000 0.000 0.269 262 Q C -1.170 174.829 176.000 -0.002 0.000 1.022 262 Q CA -0.540 55.249 55.803 -0.023 0.000 0.796 262 Q CB 2.284 30.998 28.738 -0.039 0.000 1.271 262 Q HN 0.842 nan 8.270 nan 0.000 0.450 263 H N 1.481 120.492 119.070 -0.098 0.000 3.112 263 H HA 0.026 4.582 4.556 0.000 0.000 0.347 263 H C -0.151 175.150 175.328 -0.046 0.000 1.188 263 H CA -0.216 55.771 56.048 -0.102 0.000 1.240 263 H CB 1.613 31.285 29.762 -0.150 0.000 1.920 263 H HN 0.906 nan 8.280 nan 0.000 0.535 264 E N 1.841 121.784 120.200 -0.427 0.000 2.463 264 E HA -0.050 4.299 4.350 -0.000 0.000 0.201 264 E C 1.070 177.687 176.600 0.030 0.000 1.045 264 E CA 0.934 57.224 56.400 -0.184 0.000 0.872 264 E CB 0.060 29.620 29.700 -0.233 0.000 0.797 264 E HN 0.623 nan 8.360 nan 0.000 0.538 265 G N 1.041 110.036 108.800 0.324 0.000 2.939 265 G HA2 0.137 4.097 3.960 -0.000 0.000 0.210 265 G HA3 0.137 4.097 3.960 -0.000 0.000 0.210 265 G C 0.506 175.525 174.900 0.198 0.000 1.160 265 G CA -0.374 44.925 45.100 0.332 0.000 0.770 265 G HN 0.076 nan 8.290 nan 0.000 0.543 266 L N 1.163 122.486 121.223 0.167 0.000 2.264 266 L HA 0.285 4.625 4.340 -0.000 0.000 0.287 266 L C -1.398 175.507 176.870 0.057 0.000 1.039 266 L CA -1.785 53.110 54.840 0.090 0.000 0.829 266 L CB 2.089 44.191 42.059 0.072 0.000 1.211 266 L HN -0.086 nan 8.230 nan 0.000 0.427 267 P HA -0.184 nan 4.420 nan 0.000 0.218 267 P C -0.576 176.738 177.300 0.023 0.000 1.154 267 P CA 1.532 64.652 63.100 0.033 0.000 0.872 267 P CB 0.140 31.859 31.700 0.031 0.000 0.790 268 K N -2.334 118.081 120.400 0.024 0.000 2.464 268 K HA 0.552 4.872 4.320 -0.000 0.000 0.253 268 K C -3.110 173.503 176.600 0.021 0.000 0.933 268 K CA -2.636 53.663 56.287 0.019 0.000 0.801 268 K CB 1.062 33.573 32.500 0.018 0.000 1.271 268 K HN -0.309 nan 8.250 nan 0.000 0.430 269 P HA -0.037 nan 4.420 nan 0.000 0.266 269 P C -0.760 176.556 177.300 0.026 0.000 1.186 269 P CA 0.098 63.213 63.100 0.024 0.000 0.767 269 P CB 0.412 32.130 31.700 0.031 0.000 0.820 270 L N 1.896 123.125 121.223 0.010 0.000 2.360 270 L HA 0.493 4.833 4.340 -0.000 0.000 0.271 270 L C 0.358 177.200 176.870 -0.047 0.000 1.057 270 L CA -0.227 54.605 54.840 -0.013 0.000 0.803 270 L CB 1.387 43.429 42.059 -0.028 0.000 1.207 270 L HN 0.283 nan 8.230 nan 0.000 0.445 271 T N 3.405 117.908 114.554 -0.085 0.000 2.890 271 T HA 0.554 4.904 4.350 -0.000 0.000 0.295 271 T C -0.419 174.174 174.700 -0.179 0.000 0.993 271 T CA -0.460 61.505 62.100 -0.225 0.000 0.979 271 T CB 1.020 69.805 68.868 -0.139 0.000 0.967 271 T HN 0.252 nan 8.240 nan 0.000 0.441 272 L N 3.847 124.929 121.223 -0.234 0.000 2.330 272 L HA 0.801 5.141 4.340 -0.000 0.000 0.271 272 L C 0.176 177.020 176.870 -0.043 0.000 1.013 272 L CA -1.263 53.514 54.840 -0.105 0.000 0.816 272 L CB 1.741 43.751 42.059 -0.082 0.000 1.287 272 L HN 0.588 nan 8.230 nan 0.000 0.435 273 R N 0.344 120.889 120.500 0.074 0.000 2.707 273 R HA 0.276 4.616 4.340 -0.000 0.000 0.272 273 R C -1.497 174.960 176.300 0.262 0.000 1.011 273 R CA -0.836 55.378 56.100 0.189 0.000 0.893 273 R CB 1.746 32.124 30.300 0.130 0.000 1.233 273 R HN 0.690 nan 8.270 nan 0.000 0.464 274 W N 4.336 125.723 121.300 0.145 0.000 2.497 274 W HA 0.132 4.792 4.660 -0.000 0.000 0.354 274 W C -1.010 175.548 176.519 0.065 0.000 1.111 274 W CA 0.453 57.865 57.345 0.112 0.000 1.510 274 W CB 0.504 30.044 29.460 0.132 0.000 1.466 274 W HN 0.853 nan 8.180 nan 0.000 0.409 275 E N 0.000 119.990 120.200 -0.349 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.206 56.400 -0.323 0.000 0.976 275 E CB 0.000 29.632 29.700 -0.114 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440