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 3kla_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.818 174.900 -0.136 0.000 0.946 1 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 2 S N 0.354 115.929 115.700 -0.208 0.000 2.601 2 S HA 0.703 5.173 4.470 -0.000 0.000 0.271 2 S C -0.223 174.113 174.600 -0.440 0.000 1.305 2 S CA -0.307 57.787 58.200 -0.177 0.000 1.022 2 S CB 0.669 63.816 63.200 -0.090 0.000 0.940 2 S HN 0.365 nan 8.310 nan 0.000 0.525 3 H N 0.267 119.336 119.070 -0.001 0.000 2.946 3 H HA 0.565 5.122 4.556 0.000 0.000 0.365 3 H C -0.763 174.553 175.328 -0.019 0.000 1.197 3 H CA -0.673 55.352 56.048 -0.040 0.000 1.131 3 H CB 1.769 31.440 29.762 -0.153 0.000 1.849 3 H HN 0.690 nan 8.280 nan 0.000 0.555 4 S N 0.815 116.601 115.700 0.144 0.000 2.588 4 S HA 0.615 5.085 4.470 -0.000 0.000 0.275 4 S C -0.687 173.997 174.600 0.140 0.000 1.130 4 S CA -0.961 57.312 58.200 0.123 0.000 0.855 4 S CB 2.770 66.028 63.200 0.096 0.000 1.116 4 S HN 0.593 nan 8.310 nan 0.000 0.472 5 M N 2.188 121.884 119.600 0.160 0.000 2.321 5 M HA 0.624 5.104 4.480 -0.000 0.000 0.315 5 M C -1.482 174.906 176.300 0.147 0.000 1.052 5 M CA -0.382 55.029 55.300 0.185 0.000 0.936 5 M CB 1.455 34.201 32.600 0.244 0.000 1.639 5 M HN 0.779 nan 8.290 nan 0.000 0.433 6 R N 3.539 124.065 120.500 0.044 0.000 2.651 6 R HA 0.438 4.778 4.340 -0.000 0.000 0.278 6 R C -2.134 173.920 176.300 -0.410 0.000 1.010 6 R CA -0.607 55.396 56.100 -0.162 0.000 0.896 6 R CB 2.067 32.217 30.300 -0.250 0.000 1.211 6 R HN 0.697 nan 8.270 nan 0.000 0.456 7 Y N 1.338 121.362 120.300 -0.460 0.000 2.429 7 Y HA 0.520 5.070 4.550 -0.000 0.000 0.342 7 Y C -0.317 174.984 175.900 -0.999 0.000 1.004 7 Y CA -0.578 57.132 58.100 -0.650 0.000 1.075 7 Y CB 1.623 39.648 38.460 -0.724 0.000 1.214 7 Y HN 0.375 nan 8.280 nan 0.000 0.455 8 F N 3.411 123.042 119.950 -0.531 0.000 2.518 8 F HA 0.577 5.104 4.527 0.000 0.000 0.323 8 F C -1.207 174.193 175.800 -0.667 0.000 1.129 8 F CA -1.029 56.749 58.000 -0.370 0.000 0.920 8 F CB 1.131 40.029 39.000 -0.169 0.000 1.160 8 F HN 0.205 nan 8.300 nan 0.000 0.440 9 F N 0.820 120.855 119.950 0.143 0.000 2.529 9 F HA 0.638 5.165 4.527 -0.000 0.000 0.320 9 F C -0.106 175.742 175.800 0.079 0.000 1.118 9 F CA -0.871 57.136 58.000 0.011 0.000 0.915 9 F CB 2.325 41.407 39.000 0.137 0.000 1.161 9 F HN 0.214 nan 8.300 nan 0.000 0.445 10 T N 1.237 115.839 114.554 0.080 0.000 2.841 10 T HA 0.481 4.831 4.350 -0.000 0.000 0.285 10 T C -0.796 174.020 174.700 0.193 0.000 0.991 10 T CA -0.858 61.322 62.100 0.133 0.000 0.966 10 T CB 1.550 70.445 68.868 0.046 0.000 0.962 10 T HN 0.573 nan 8.240 nan 0.000 0.438 11 S N 2.705 118.611 115.700 0.343 0.000 2.552 11 S HA 0.693 5.163 4.470 -0.000 0.000 0.314 11 S C -0.957 173.788 174.600 0.241 0.000 1.099 11 S CA -0.561 57.889 58.200 0.415 0.000 1.070 11 S CB 0.708 64.279 63.200 0.619 0.000 0.998 11 S HN 0.461 nan 8.310 nan 0.000 0.474 12 V N 4.804 124.836 119.914 0.196 0.000 2.443 12 V HA 0.498 4.618 4.120 -0.000 0.000 0.293 12 V C 0.388 176.559 176.094 0.129 0.000 1.021 12 V CA -0.805 61.574 62.300 0.132 0.000 0.848 12 V CB 1.359 33.230 31.823 0.080 0.000 0.998 12 V HN 1.042 nan 8.190 nan 0.000 0.424 13 S N 5.082 120.863 115.700 0.135 0.000 2.572 13 S HA 0.478 4.948 4.470 -0.000 0.000 0.279 13 S C 0.114 174.764 174.600 0.084 0.000 1.341 13 S CA -0.530 57.744 58.200 0.122 0.000 1.043 13 S CB 0.654 63.945 63.200 0.152 0.000 0.887 13 S HN 0.730 nan 8.310 nan 0.000 0.516 14 R N 1.377 121.920 120.500 0.072 0.000 2.653 14 R HA 0.291 4.631 4.340 -0.000 0.000 0.269 14 R C -3.052 173.275 176.300 0.045 0.000 1.603 14 R CA -1.527 54.602 56.100 0.049 0.000 1.671 14 R CB 0.857 31.183 30.300 0.044 0.000 1.300 14 R HN 0.465 nan 8.270 nan 0.000 0.668 15 P HA 0.031 nan 4.420 nan 0.000 0.267 15 P C 0.871 178.190 177.300 0.032 0.000 1.209 15 P CA 0.938 64.066 63.100 0.046 0.000 0.763 15 P CB 0.956 32.690 31.700 0.056 0.000 0.816 16 G N 3.387 112.204 108.800 0.028 0.000 2.179 16 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 16 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 16 G C 0.870 175.781 174.900 0.018 0.000 0.977 16 G CA -0.009 45.103 45.100 0.021 0.000 0.641 16 G HN 0.612 nan 8.290 nan 0.000 0.533 17 R N 0.471 120.984 120.500 0.022 0.000 2.652 17 R HA 0.475 4.815 4.340 -0.000 0.000 0.372 17 R C 1.409 177.724 176.300 0.024 0.000 1.104 17 R CA 1.019 57.131 56.100 0.019 0.000 1.072 17 R CB -0.539 29.771 30.300 0.017 0.000 1.367 17 R HN 1.558 nan 8.270 nan 0.000 0.577 18 G N 1.607 110.423 108.800 0.027 0.000 2.525 18 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.248 18 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.248 18 G C -0.645 174.279 174.900 0.040 0.000 1.238 18 G CA 0.030 45.148 45.100 0.030 0.000 0.926 18 G HN 0.431 nan 8.290 nan 0.000 0.574 19 E N 2.655 122.882 120.200 0.045 0.000 2.383 19 E HA 0.500 4.850 4.350 -0.000 0.000 0.264 19 E C -1.652 174.994 176.600 0.077 0.000 1.050 19 E CA -0.939 55.495 56.400 0.058 0.000 0.896 19 E CB 0.665 30.401 29.700 0.059 0.000 0.982 19 E HN 0.417 nan 8.360 nan 0.000 0.424 20 P HA -0.003 nan 4.420 nan 0.000 0.266 20 P C -0.797 176.600 177.300 0.161 0.000 1.195 20 P CA -0.066 63.110 63.100 0.128 0.000 0.768 20 P CB 0.551 32.342 31.700 0.152 0.000 0.838 21 R N 2.410 123.002 120.500 0.154 0.000 2.491 21 R HA 0.338 4.678 4.340 -0.000 0.000 0.283 21 R C -1.165 175.307 176.300 0.287 0.000 1.072 21 R CA 0.153 56.353 56.100 0.166 0.000 1.048 21 R CB -0.561 29.798 30.300 0.099 0.000 0.983 21 R HN 0.406 nan 8.270 nan 0.000 0.450 22 F N 5.693 125.720 119.950 0.129 0.000 2.536 22 F HA 0.545 5.072 4.527 -0.000 0.000 0.322 22 F C -1.252 174.661 175.800 0.189 0.000 1.144 22 F CA -1.000 57.115 58.000 0.191 0.000 0.924 22 F CB 1.082 40.226 39.000 0.241 0.000 1.181 22 F HN 0.405 nan 8.300 nan 0.000 0.438 23 I N 5.400 125.725 120.570 -0.408 0.000 2.498 23 I HA 0.709 4.879 4.170 -0.000 0.000 0.290 23 I C -0.811 175.008 176.117 -0.498 0.000 1.032 23 I CA -0.891 60.220 61.300 -0.316 0.000 1.073 23 I CB 1.965 39.872 38.000 -0.155 0.000 1.251 23 I HN 0.737 nan 8.210 nan 0.000 0.426 24 A N 6.183 128.822 122.820 -0.301 0.000 2.355 24 A HA 0.891 5.211 4.320 -0.000 0.000 0.317 24 A C -0.829 176.640 177.584 -0.193 0.000 1.094 24 A CA -0.579 51.272 52.037 -0.310 0.000 0.764 24 A CB 1.679 20.636 19.000 -0.072 0.000 1.230 24 A HN 0.599 nan 8.150 nan 0.000 0.448 25 V N -0.337 119.445 119.914 -0.219 0.000 2.876 25 V HA 0.991 5.111 4.120 -0.000 0.000 0.312 25 V C 0.049 176.093 176.094 -0.084 0.000 1.085 25 V CA -0.099 62.129 62.300 -0.120 0.000 0.945 25 V CB 1.483 33.294 31.823 -0.020 0.000 1.017 25 V HN 1.482 nan 8.190 nan 0.000 0.428 26 G N 1.965 110.580 108.800 -0.308 0.000 2.495 26 G HA2 0.725 4.685 3.960 -0.000 0.000 0.318 26 G HA3 0.725 4.685 3.960 -0.000 0.000 0.318 26 G C -2.021 172.685 174.900 -0.324 0.000 1.257 26 G CA -0.686 44.100 45.100 -0.523 0.000 0.962 26 G HN 0.688 nan 8.290 nan 0.000 0.483 27 Y N 0.005 120.363 120.300 0.097 0.000 2.512 27 Y HA 0.528 5.078 4.550 -0.000 0.000 0.348 27 Y C -0.107 176.033 175.900 0.399 0.000 0.990 27 Y CA -0.814 57.502 58.100 0.360 0.000 1.033 27 Y CB 2.873 41.504 38.460 0.286 0.000 1.259 27 Y HN 0.373 nan 8.280 nan 0.000 0.461 28 V N 4.031 124.246 119.914 0.502 0.000 2.384 28 V HA 0.285 4.405 4.120 -0.000 0.000 0.287 28 V C -0.198 176.095 176.094 0.332 0.000 1.020 28 V CA -0.819 61.641 62.300 0.267 0.000 0.850 28 V CB 0.894 32.741 31.823 0.040 0.000 0.987 28 V HN 0.965 nan 8.190 nan 0.000 0.436 29 D N 3.349 123.911 120.400 0.269 0.000 3.574 29 D HA -0.250 4.390 4.640 -0.000 0.000 0.153 29 D C 0.518 177.003 176.300 0.308 0.000 0.965 29 D CA 1.829 55.974 54.000 0.242 0.000 1.047 29 D CB -0.275 40.686 40.800 0.267 0.000 0.492 29 D HN 0.714 nan 8.370 nan 0.000 0.492 30 D N 0.700 121.308 120.400 0.346 0.000 2.395 30 D HA 0.141 4.781 4.640 -0.000 0.000 0.226 30 D C -0.267 176.471 176.300 0.729 0.000 1.146 30 D CA 0.426 54.690 54.000 0.439 0.000 0.830 30 D CB 0.138 41.053 40.800 0.192 0.000 0.958 30 D HN 0.048 nan 8.370 nan 0.000 0.501 31 T N 0.878 115.834 114.554 0.671 0.000 2.791 31 T HA 0.171 4.521 4.350 -0.000 0.000 0.288 31 T C 0.003 174.875 174.700 0.287 0.000 0.999 31 T CA -0.552 61.841 62.100 0.489 0.000 0.952 31 T CB 2.459 71.596 68.868 0.449 0.000 0.938 31 T HN -0.031 nan 8.240 nan 0.000 0.444 32 Q N 2.305 122.026 119.800 -0.132 0.000 2.352 32 Q HA 0.307 4.647 4.340 -0.000 0.000 0.260 32 Q C -0.093 175.805 176.000 -0.171 0.000 0.976 32 Q CA -0.053 55.383 55.803 -0.611 0.000 0.881 32 Q CB 0.353 28.657 28.738 -0.724 0.000 1.235 32 Q HN 0.816 nan 8.270 nan 0.000 0.419 33 F N 1.977 121.704 119.950 -0.371 0.000 2.856 33 F HA 0.313 4.840 4.527 -0.000 0.000 0.338 33 F C -0.621 175.013 175.800 -0.277 0.000 1.005 33 F CA -0.328 57.418 58.000 -0.424 0.000 1.155 33 F CB 0.320 38.964 39.000 -0.593 0.000 1.010 33 F HN 0.200 nan 8.300 nan 0.000 0.587 34 V N 0.489 119.942 119.914 -0.768 0.000 3.114 34 V HA 0.836 4.956 4.120 -0.000 0.000 0.308 34 V C -0.879 175.041 176.094 -0.289 0.000 1.168 34 V CA -1.164 60.894 62.300 -0.403 0.000 1.015 34 V CB 1.919 33.525 31.823 -0.361 0.000 1.050 34 V HN 0.603 nan 8.190 nan 0.000 0.433 35 R N 1.698 122.126 120.500 -0.120 0.000 2.774 35 R HA 0.848 5.188 4.340 -0.000 0.000 0.272 35 R C -2.235 174.110 176.300 0.075 0.000 1.000 35 R CA -0.661 55.396 56.100 -0.071 0.000 0.906 35 R CB 2.284 32.515 30.300 -0.115 0.000 1.227 35 R HN 0.867 nan 8.270 nan 0.000 0.468 36 F N 1.502 121.409 119.950 -0.072 0.000 2.561 36 F HA 0.432 4.959 4.527 0.000 0.000 0.313 36 F C -1.686 174.099 175.800 -0.025 0.000 1.126 36 F CA -0.690 57.303 58.000 -0.013 0.000 0.918 36 F CB 2.337 41.377 39.000 0.065 0.000 1.199 36 F HN 0.738 nan 8.300 nan 0.000 0.444 37 D N 2.712 122.669 120.400 -0.739 0.000 2.549 37 D HA 0.206 4.846 4.640 -0.000 0.000 0.251 37 D C 0.625 176.504 176.300 -0.703 0.000 1.153 37 D CA -0.053 53.642 54.000 -0.508 0.000 0.861 37 D CB 2.055 42.684 40.800 -0.285 0.000 1.207 37 D HN 0.512 nan 8.370 nan 0.000 0.543 38 S N 2.672 118.191 115.700 -0.302 0.000 2.419 38 S HA -0.197 4.273 4.470 -0.000 0.000 0.235 38 S C 1.018 175.562 174.600 -0.093 0.000 1.019 38 S CA 1.008 59.170 58.200 -0.063 0.000 0.982 38 S CB -0.005 63.339 63.200 0.241 0.000 0.789 38 S HN 0.439 nan 8.310 nan 0.000 0.490 39 D N 1.919 122.256 120.400 -0.105 0.000 2.348 39 D HA 0.431 5.071 4.640 -0.000 0.000 0.211 39 D C 0.843 177.083 176.300 -0.100 0.000 0.998 39 D CA 0.630 54.588 54.000 -0.070 0.000 0.873 39 D CB 0.003 40.776 40.800 -0.045 0.000 0.925 39 D HN 0.612 nan 8.370 nan 0.000 0.524 40 A N 0.255 122.974 122.820 -0.167 0.000 2.332 40 A HA 0.551 4.871 4.320 -0.000 0.000 0.258 40 A C 1.481 178.992 177.584 -0.122 0.000 1.087 40 A CA 0.287 52.231 52.037 -0.154 0.000 0.802 40 A CB 0.685 19.563 19.000 -0.204 0.000 1.042 40 A HN 0.117 nan 8.150 nan 0.000 0.489 41 A N 0.585 123.351 122.820 -0.089 0.000 1.929 41 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 41 A C 2.389 179.944 177.584 -0.048 0.000 1.176 41 A CA 2.049 54.052 52.037 -0.058 0.000 0.628 41 A CB -1.051 17.921 19.000 -0.047 0.000 0.816 41 A HN 1.647 nan 8.150 nan 0.000 0.444 42 S N -1.417 114.244 115.700 -0.065 0.000 2.382 42 S HA -0.202 4.268 4.470 -0.000 0.000 0.228 42 S C 0.941 175.549 174.600 0.013 0.000 1.027 42 S CA 1.275 59.453 58.200 -0.037 0.000 0.991 42 S CB -0.373 62.793 63.200 -0.057 0.000 0.823 42 S HN 0.543 nan 8.310 nan 0.000 0.469 43 Q N 0.280 120.084 119.800 0.006 0.000 2.461 43 Q HA -0.156 4.184 4.340 -0.000 0.000 0.273 43 Q C -0.470 175.744 176.000 0.356 0.000 1.163 43 Q CA 1.057 56.962 55.803 0.171 0.000 0.929 43 Q CB -1.645 27.187 28.738 0.156 0.000 1.334 43 Q HN 0.755 nan 8.270 nan 0.000 0.499 44 R N -0.566 120.101 120.500 0.277 0.000 2.854 44 R HA 0.584 4.924 4.340 -0.000 0.000 0.271 44 R C 0.132 176.680 176.300 0.413 0.000 0.994 44 R CA -1.268 55.011 56.100 0.299 0.000 0.945 44 R CB 0.945 31.322 30.300 0.129 0.000 1.194 44 R HN 0.074 nan 8.270 nan 0.000 0.476 45 M N 1.809 121.634 119.600 0.375 0.000 2.252 45 M HA 0.042 4.522 4.480 -0.000 0.000 0.348 45 M C -0.743 175.697 176.300 0.233 0.000 1.334 45 M CA 1.256 56.771 55.300 0.358 0.000 1.071 45 M CB 0.328 33.117 32.600 0.315 0.000 1.763 45 M HN 0.396 nan 8.290 nan 0.000 0.452 46 E N 6.291 126.551 120.200 0.100 0.000 2.266 46 E HA 0.505 4.855 4.350 -0.000 0.000 0.268 46 E C -2.545 173.959 176.600 -0.161 0.000 0.879 46 E CA -2.138 54.148 56.400 -0.189 0.000 0.762 46 E CB 1.466 31.070 29.700 -0.160 0.000 1.199 46 E HN 0.465 nan 8.360 nan 0.000 0.422 47 P HA 0.109 nan 4.420 nan 0.000 0.271 47 P C -0.247 176.954 177.300 -0.165 0.000 1.216 47 P CA -0.239 62.786 63.100 -0.124 0.000 0.776 47 P CB 0.922 32.499 31.700 -0.205 0.000 0.881 48 R N 0.643 121.035 120.500 -0.180 0.000 2.549 48 R HA 0.483 4.823 4.340 -0.000 0.000 0.361 48 R C 0.012 176.163 176.300 -0.249 0.000 0.969 48 R CA -0.264 55.711 56.100 -0.208 0.000 1.158 48 R CB 0.776 30.944 30.300 -0.219 0.000 1.456 48 R HN 0.540 nan 8.270 nan 0.000 0.540 49 A N 1.111 123.718 122.820 -0.355 0.000 2.449 49 A HA 0.626 4.946 4.320 -0.000 0.000 0.302 49 A C -2.248 175.035 177.584 -0.502 0.000 1.048 49 A CA -1.311 50.401 52.037 -0.541 0.000 0.708 49 A CB 1.967 20.294 19.000 -1.123 0.000 1.274 49 A HN -0.193 nan 8.150 nan 0.000 0.410 50 P HA -0.091 nan 4.420 nan 0.000 0.221 50 P C 1.228 178.490 177.300 -0.063 0.000 1.150 50 P CA 1.094 64.114 63.100 -0.134 0.000 0.800 50 P CB -0.041 31.648 31.700 -0.020 0.000 0.787 51 W N -1.398 119.922 121.300 0.034 0.000 2.937 51 W HA 0.186 4.846 4.660 -0.000 0.000 0.245 51 W C 0.947 177.494 176.519 0.046 0.000 1.306 51 W CA -0.123 57.240 57.345 0.030 0.000 1.470 51 W CB -1.016 28.447 29.460 0.005 0.000 1.132 51 W HN -0.093 nan 8.180 nan 0.000 0.675 52 I N 1.270 121.747 120.570 -0.155 0.000 3.941 52 I HA 0.032 4.202 4.170 -0.000 0.000 0.321 52 I C 2.148 178.398 176.117 0.223 0.000 1.284 52 I CA 0.671 61.965 61.300 -0.009 0.000 1.226 52 I CB -0.146 37.737 38.000 -0.195 0.000 1.045 52 I HN -0.185 nan 8.210 nan 0.000 0.420 53 E N 0.208 120.497 120.200 0.149 0.000 2.160 53 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 53 E C 1.219 177.982 176.600 0.271 0.000 0.991 53 E CA 0.978 57.488 56.400 0.183 0.000 0.810 53 E CB 0.036 29.753 29.700 0.029 0.000 0.742 53 E HN 0.514 nan 8.360 nan 0.000 0.466 54 Q N 0.480 120.410 119.800 0.217 0.000 2.319 54 Q HA 0.077 4.417 4.340 -0.000 0.000 0.202 54 Q C 0.073 176.196 176.000 0.207 0.000 0.896 54 Q CA 0.222 56.142 55.803 0.195 0.000 0.942 54 Q CB 0.443 29.262 28.738 0.134 0.000 1.083 54 Q HN 0.225 nan 8.270 nan 0.000 0.510 55 E N 1.234 121.553 120.200 0.198 0.000 2.459 55 E HA 0.069 4.419 4.350 -0.000 0.000 0.264 55 E C 0.443 177.175 176.600 0.221 0.000 1.055 55 E CA 0.365 56.788 56.400 0.039 0.000 0.957 55 E CB 0.653 30.051 29.700 -0.503 0.000 0.952 55 E HN 0.214 nan 8.360 nan 0.000 0.448 56 G N 2.130 111.038 108.800 0.180 0.000 2.563 56 G HA2 0.136 4.096 3.960 -0.000 0.000 0.283 56 G HA3 0.136 4.096 3.960 -0.000 0.000 0.283 56 G C -1.475 173.639 174.900 0.357 0.000 1.309 56 G CA -0.721 44.531 45.100 0.253 0.000 1.022 56 G HN 0.336 nan 8.290 nan 0.000 0.501 57 P HA -0.130 nan 4.420 nan 0.000 0.218 57 P C 1.250 178.690 177.300 0.234 0.000 1.148 57 P CA 1.195 64.475 63.100 0.300 0.000 0.822 57 P CB 0.327 32.144 31.700 0.196 0.000 0.784 58 E N -0.158 120.153 120.200 0.185 0.000 2.058 58 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 58 E C 2.162 178.831 176.600 0.114 0.000 0.997 58 E CA 1.298 57.783 56.400 0.142 0.000 0.801 58 E CB -1.388 28.398 29.700 0.143 0.000 0.746 58 E HN 0.235 nan 8.360 nan 0.000 0.450 59 Y N -0.791 119.496 120.300 -0.022 0.000 2.070 59 Y HA -0.255 4.295 4.550 -0.000 0.000 0.280 59 Y C 2.004 177.741 175.900 -0.272 0.000 1.148 59 Y CA 2.497 60.471 58.100 -0.210 0.000 1.125 59 Y CB -0.595 37.631 38.460 -0.390 0.000 0.975 59 Y HN 0.129 nan 8.280 nan 0.000 0.492 60 W N 0.628 122.038 121.300 0.183 0.000 2.363 60 W HA -0.161 4.499 4.660 0.000 0.000 0.296 60 W C 2.151 178.655 176.519 -0.025 0.000 1.212 60 W CA 0.964 58.350 57.345 0.068 0.000 1.260 60 W CB -0.437 29.107 29.460 0.138 0.000 1.131 60 W HN 0.090 nan 8.180 nan 0.000 0.530 61 D N -0.411 120.102 120.400 0.188 0.000 2.097 61 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 61 D C 2.404 178.703 176.300 -0.002 0.000 0.989 61 D CA 1.904 55.961 54.000 0.094 0.000 0.827 61 D CB -1.119 39.734 40.800 0.088 0.000 0.966 61 D HN 0.193 nan 8.370 nan 0.000 0.456 62 G N 0.858 109.617 108.800 -0.069 0.000 2.404 62 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 62 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 62 G C 1.489 176.262 174.900 -0.211 0.000 1.174 62 G CA 0.447 45.469 45.100 -0.130 0.000 0.780 62 G HN 0.138 nan 8.290 nan 0.000 0.537 63 E N 0.574 120.570 120.200 -0.341 0.000 2.110 63 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 63 E C 2.714 179.200 176.600 -0.190 0.000 0.988 63 E CA 1.295 57.484 56.400 -0.351 0.000 0.804 63 E CB -0.782 28.607 29.700 -0.518 0.000 0.745 63 E HN 0.330 nan 8.360 nan 0.000 0.458 64 T N 1.198 115.706 114.554 -0.077 0.000 2.708 64 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 64 T C 1.958 176.578 174.700 -0.134 0.000 1.037 64 T CA 1.471 63.538 62.100 -0.054 0.000 1.146 64 T CB -0.109 68.795 68.868 0.060 0.000 0.865 64 T HN 0.169 nan 8.240 nan 0.000 0.435 65 R N 1.189 121.631 120.500 -0.098 0.000 2.083 65 R HA -0.101 4.239 4.340 -0.000 0.000 0.237 65 R C 2.276 178.498 176.300 -0.130 0.000 1.137 65 R CA 1.581 57.623 56.100 -0.096 0.000 0.951 65 R CB -0.082 30.180 30.300 -0.064 0.000 0.851 65 R HN 0.310 nan 8.270 nan 0.000 0.434 66 K N -0.229 120.081 120.400 -0.151 0.000 2.097 66 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 66 K C 2.025 178.505 176.600 -0.200 0.000 1.050 66 K CA 1.296 57.499 56.287 -0.140 0.000 0.938 66 K CB -0.170 32.223 32.500 -0.177 0.000 0.718 66 K HN 0.082 nan 8.250 nan 0.000 0.442 67 V N 1.810 121.529 119.914 -0.325 0.000 2.453 67 V HA -0.205 3.914 4.120 -0.000 0.000 0.247 67 V C 1.793 177.625 176.094 -0.437 0.000 1.048 67 V CA 1.655 63.717 62.300 -0.396 0.000 1.049 67 V CB -0.165 31.412 31.823 -0.410 0.000 0.672 67 V HN 0.246 nan 8.190 nan 0.000 0.457 68 K N 0.044 120.165 120.400 -0.465 0.000 2.097 68 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 68 K C 2.199 178.645 176.600 -0.256 0.000 1.049 68 K CA 1.406 57.468 56.287 -0.375 0.000 0.933 68 K CB -0.358 32.002 32.500 -0.232 0.000 0.717 68 K HN 0.541 nan 8.250 nan 0.000 0.442 69 A N 0.884 123.604 122.820 -0.168 0.000 1.930 69 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 69 A C 1.646 179.146 177.584 -0.139 0.000 1.175 69 A CA 1.382 53.349 52.037 -0.118 0.000 0.627 69 A CB -0.617 18.343 19.000 -0.067 0.000 0.815 69 A HN 0.244 nan 8.150 nan 0.000 0.443 70 H N -0.532 118.344 119.070 -0.324 0.000 2.352 70 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 70 H C 2.638 177.539 175.328 -0.713 0.000 1.097 70 H CA 1.649 57.449 56.048 -0.413 0.000 1.311 70 H CB -0.301 29.233 29.762 -0.380 0.000 1.377 70 H HN 0.508 nan 8.280 nan 0.000 0.504 71 S N -0.247 114.919 115.700 -0.890 0.000 2.368 71 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 71 S C 1.973 176.242 174.600 -0.552 0.000 1.030 71 S CA 1.165 58.538 58.200 -1.379 0.000 0.999 71 S CB 0.005 62.630 63.200 -0.959 0.000 0.844 71 S HN 0.365 nan 8.310 nan 0.000 0.459 72 Q N 0.668 120.278 119.800 -0.316 0.000 2.084 72 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 72 Q C 2.414 178.355 176.000 -0.099 0.000 0.978 72 Q CA 1.888 57.596 55.803 -0.158 0.000 0.844 72 Q CB -1.671 26.996 28.738 -0.118 0.000 0.898 72 Q HN 0.558 nan 8.270 nan 0.000 0.426 73 T N 0.843 115.339 114.554 -0.098 0.000 2.684 73 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 73 T C 1.615 176.378 174.700 0.104 0.000 1.036 73 T CA 1.830 63.926 62.100 -0.007 0.000 1.148 73 T CB -0.317 68.539 68.868 -0.020 0.000 0.863 73 T HN 0.352 nan 8.240 nan 0.000 0.436 74 H N 0.508 119.534 119.070 -0.074 0.000 2.387 74 H HA 0.091 4.647 4.556 -0.000 0.000 0.299 74 H C 2.390 177.732 175.328 0.024 0.000 1.090 74 H CA 1.214 57.284 56.048 0.037 0.000 1.332 74 H CB -0.191 29.627 29.762 0.093 0.000 1.386 74 H HN 0.216 nan 8.280 nan 0.000 0.516 75 R N 0.418 120.972 120.500 0.090 0.000 2.083 75 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 75 R C 1.926 178.237 176.300 0.018 0.000 1.137 75 R CA 1.708 57.837 56.100 0.048 0.000 0.951 75 R CB -0.401 29.901 30.300 0.004 0.000 0.851 75 R HN 0.173 nan 8.270 nan 0.000 0.434 76 V N 1.772 121.684 119.914 -0.003 0.000 2.343 76 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 76 V C 1.764 177.822 176.094 -0.061 0.000 1.051 76 V CA 2.150 64.431 62.300 -0.033 0.000 1.036 76 V CB -0.564 31.238 31.823 -0.036 0.000 0.654 76 V HN 0.381 nan 8.190 nan 0.000 0.451 77 D N 0.084 120.462 120.400 -0.037 0.000 2.149 77 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 77 D C 2.128 178.343 176.300 -0.141 0.000 0.990 77 D CA 1.133 55.081 54.000 -0.086 0.000 0.839 77 D CB -0.313 40.492 40.800 0.008 0.000 0.948 77 D HN 0.342 nan 8.370 nan 0.000 0.460 78 L N 0.483 121.673 121.223 -0.056 0.000 2.042 78 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 78 L C 2.569 179.383 176.870 -0.093 0.000 1.076 78 L CA 1.549 56.370 54.840 -0.031 0.000 0.749 78 L CB -0.712 41.389 42.059 0.071 0.000 0.893 78 L HN 0.108 nan 8.230 nan 0.000 0.432 79 G N -1.066 107.680 108.800 -0.091 0.000 2.421 79 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 79 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 79 G C 1.555 176.324 174.900 -0.217 0.000 1.171 79 G CA 1.278 46.308 45.100 -0.116 0.000 0.775 79 G HN 0.294 nan 8.290 nan 0.000 0.543 80 T N 1.467 115.840 114.554 -0.300 0.000 2.652 80 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 80 T C 2.446 176.696 174.700 -0.750 0.000 1.039 80 T CA 1.178 62.958 62.100 -0.535 0.000 1.153 80 T CB -0.280 68.266 68.868 -0.536 0.000 0.863 80 T HN 0.146 nan 8.240 nan 0.000 0.428 81 L N 0.359 121.214 121.223 -0.612 0.000 2.046 81 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 81 L C 2.878 179.589 176.870 -0.266 0.000 1.077 81 L CA 1.311 55.798 54.840 -0.588 0.000 0.747 81 L CB -0.482 40.929 42.059 -1.080 0.000 0.896 81 L HN 0.149 nan 8.230 nan 0.000 0.432 82 R N 0.122 120.490 120.500 -0.221 0.000 2.103 82 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 82 R C 2.238 178.509 176.300 -0.047 0.000 1.142 82 R CA 1.656 57.696 56.100 -0.100 0.000 0.960 82 R CB -0.544 29.696 30.300 -0.101 0.000 0.858 82 R HN 0.441 nan 8.270 nan 0.000 0.439 83 G N -0.321 108.404 108.800 -0.124 0.000 2.421 83 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 83 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 83 G C 1.001 175.902 174.900 0.001 0.000 1.171 83 G CA 0.625 45.675 45.100 -0.082 0.000 0.775 83 G HN 0.297 nan 8.290 nan 0.000 0.543 84 Y N -0.108 120.087 120.300 -0.175 0.000 2.207 84 Y HA -0.072 4.478 4.550 -0.000 0.000 0.287 84 Y C 2.053 177.713 175.900 -0.400 0.000 1.156 84 Y CA 0.208 58.112 58.100 -0.326 0.000 1.182 84 Y CB -0.735 37.435 38.460 -0.483 0.000 0.979 84 Y HN 0.327 nan 8.280 nan 0.000 0.521 85 Y N -0.365 120.010 120.300 0.125 0.000 2.485 85 Y HA 0.157 4.707 4.550 -0.000 0.000 0.260 85 Y C 1.004 176.946 175.900 0.070 0.000 1.173 85 Y CA -0.296 57.869 58.100 0.108 0.000 1.252 85 Y CB -0.587 37.967 38.460 0.157 0.000 1.123 85 Y HN 0.176 nan 8.280 nan 0.000 0.524 86 N N 1.473 120.255 118.700 0.137 0.000 2.727 86 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 86 N C -0.694 174.875 175.510 0.099 0.000 1.048 86 N CA 0.023 53.128 53.050 0.092 0.000 0.714 86 N CB -0.499 38.035 38.487 0.077 0.000 0.959 86 N HN 0.521 nan 8.380 nan 0.000 0.544 87 Q N 0.436 120.293 119.800 0.095 0.000 2.222 87 Q HA 0.362 4.702 4.340 -0.000 0.000 0.252 87 Q C 0.355 176.394 176.000 0.065 0.000 0.926 87 Q CA -0.548 55.305 55.803 0.083 0.000 0.899 87 Q CB 1.490 30.244 28.738 0.027 0.000 1.250 87 Q HN 0.420 nan 8.270 nan 0.000 0.441 88 S N 0.609 116.364 115.700 0.091 0.000 2.600 88 S HA 0.068 4.538 4.470 -0.000 0.000 0.265 88 S C 0.595 175.249 174.600 0.089 0.000 1.325 88 S CA -0.451 57.795 58.200 0.078 0.000 1.002 88 S CB 0.876 64.120 63.200 0.073 0.000 0.921 88 S HN 0.687 nan 8.310 nan 0.000 0.554 89 E N 0.813 121.052 120.200 0.064 0.000 2.418 89 E HA -0.041 4.309 4.350 -0.000 0.000 0.197 89 E C 2.014 178.661 176.600 0.079 0.000 1.026 89 E CA 0.772 57.210 56.400 0.063 0.000 0.862 89 E CB -0.265 29.459 29.700 0.040 0.000 0.799 89 E HN 0.803 nan 8.360 nan 0.000 0.518 90 A N 1.332 124.199 122.820 0.077 0.000 1.970 90 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 90 A C 1.481 179.104 177.584 0.064 0.000 1.170 90 A CA 0.872 52.945 52.037 0.061 0.000 0.645 90 A CB -0.248 18.778 19.000 0.044 0.000 0.816 90 A HN 0.211 nan 8.150 nan 0.000 0.447 91 G N -0.511 108.351 108.800 0.102 0.000 2.476 91 G HA2 0.409 4.369 3.960 -0.000 0.000 0.269 91 G HA3 0.409 4.369 3.960 -0.000 0.000 0.269 91 G C -0.036 174.869 174.900 0.008 0.000 1.195 91 G CA 0.342 45.457 45.100 0.025 0.000 0.843 91 G HN 0.255 nan 8.290 nan 0.000 0.545 92 S N 0.239 115.856 115.700 -0.137 0.000 2.523 92 S HA 0.467 4.937 4.470 -0.000 0.000 0.275 92 S C -0.392 173.978 174.600 -0.384 0.000 1.281 92 S CA -0.474 57.655 58.200 -0.118 0.000 1.050 92 S CB 0.133 63.281 63.200 -0.086 0.000 0.937 92 S HN 0.612 nan 8.310 nan 0.000 0.492 93 H N 1.085 120.158 119.070 0.005 0.000 2.894 93 H HA 0.558 5.114 4.556 -0.000 0.000 0.368 93 H C -0.570 174.755 175.328 -0.004 0.000 1.181 93 H CA -0.571 55.450 56.048 -0.045 0.000 1.146 93 H CB 2.001 31.776 29.762 0.021 0.000 1.839 93 H HN 0.506 nan 8.280 nan 0.000 0.557 94 T N 1.596 116.173 114.554 0.039 0.000 2.848 94 T HA 0.477 4.827 4.350 -0.000 0.000 0.285 94 T C -0.780 173.981 174.700 0.101 0.000 0.995 94 T CA -0.680 61.452 62.100 0.053 0.000 0.970 94 T CB 1.214 70.070 68.868 -0.021 0.000 0.976 94 T HN 0.194 nan 8.240 nan 0.000 0.441 95 V N 3.535 123.521 119.914 0.121 0.000 2.581 95 V HA 0.535 4.655 4.120 -0.000 0.000 0.303 95 V C -0.455 175.624 176.094 -0.025 0.000 1.041 95 V CA -0.749 61.546 62.300 -0.010 0.000 0.907 95 V CB 1.936 33.667 31.823 -0.154 0.000 0.994 95 V HN 0.832 nan 8.190 nan 0.000 0.442 96 Q N 3.216 122.946 119.800 -0.117 0.000 2.347 96 Q HA 0.651 4.991 4.340 -0.000 0.000 0.271 96 Q C -0.883 175.118 176.000 0.003 0.000 1.064 96 Q CA -0.688 55.139 55.803 0.040 0.000 0.800 96 Q CB 3.221 32.007 28.738 0.080 0.000 1.304 96 Q HN 0.640 nan 8.270 nan 0.000 0.438 97 R N 2.440 123.099 120.500 0.265 0.000 2.686 97 R HA 0.630 4.970 4.340 -0.000 0.000 0.283 97 R C -1.633 174.893 176.300 0.376 0.000 0.978 97 R CA -0.608 55.699 56.100 0.345 0.000 0.897 97 R CB 1.668 32.281 30.300 0.523 0.000 1.192 97 R HN 0.594 nan 8.270 nan 0.000 0.457 98 M N 5.060 124.794 119.600 0.223 0.000 2.326 98 M HA 0.347 4.827 4.480 -0.000 0.000 0.292 98 M C -2.088 174.282 176.300 0.116 0.000 1.081 98 M CA -0.652 54.654 55.300 0.010 0.000 0.919 98 M CB 1.849 34.394 32.600 -0.092 0.000 1.634 98 M HN 0.730 nan 8.290 nan 0.000 0.451 99 Y N 1.756 122.116 120.300 0.101 0.000 2.597 99 Y HA 0.933 5.483 4.550 0.000 0.000 0.340 99 Y C -0.497 175.595 175.900 0.320 0.000 1.097 99 Y CA -0.379 57.870 58.100 0.247 0.000 1.037 99 Y CB 1.164 39.824 38.460 0.334 0.000 1.305 99 Y HN 0.950 nan 8.280 nan 0.000 0.463 100 G N -0.507 108.714 108.800 0.701 0.000 2.344 100 G HA2 0.462 4.422 3.960 -0.000 0.000 0.282 100 G HA3 0.462 4.422 3.960 -0.000 0.000 0.282 100 G C -1.600 173.631 174.900 0.551 0.000 1.281 100 G CA -0.388 45.072 45.100 0.601 0.000 0.877 100 G HN 1.719 nan 8.290 nan 0.000 0.494 101 c N -0.986 117.864 118.600 0.416 0.000 2.994 101 c HA 0.884 5.454 4.570 -0.000 0.000 0.305 101 c C -1.472 172.762 174.090 0.240 0.000 1.251 101 c CA -1.190 55.349 56.329 0.349 0.000 1.478 101 c CB 1.648 44.354 42.510 0.327 0.000 1.922 101 c HN 0.746 nan 8.230 nan 0.000 0.472 102 D N 1.163 121.641 120.400 0.130 0.000 2.248 102 D HA 0.679 5.319 4.640 -0.000 0.000 0.246 102 D C -0.076 176.198 176.300 -0.044 0.000 1.027 102 D CA -0.078 53.958 54.000 0.060 0.000 0.853 102 D CB 2.132 42.969 40.800 0.061 0.000 1.243 102 D HN 0.957 nan 8.370 nan 0.000 0.462 103 V N -1.416 118.510 119.914 0.021 0.000 2.960 103 V HA 0.971 5.091 4.120 -0.000 0.000 0.315 103 V C 0.561 176.703 176.094 0.079 0.000 1.087 103 V CA -0.775 61.553 62.300 0.046 0.000 0.982 103 V CB 1.549 33.434 31.823 0.104 0.000 1.039 103 V HN 0.496 nan 8.190 nan 0.000 0.437 104 G N 0.974 109.838 108.800 0.106 0.000 2.510 104 G HA2 0.408 4.368 3.960 -0.000 0.000 0.280 104 G HA3 0.408 4.368 3.960 -0.000 0.000 0.280 104 G C 0.944 175.985 174.900 0.236 0.000 1.386 104 G CA 0.078 45.245 45.100 0.112 0.000 1.047 104 G HN 1.464 nan 8.290 nan 0.000 0.527 105 S N -0.455 115.347 115.700 0.169 0.000 2.481 105 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 105 S C 1.360 176.052 174.600 0.154 0.000 0.996 105 S CA 1.416 59.739 58.200 0.205 0.000 0.942 105 S CB -0.095 63.156 63.200 0.085 0.000 0.768 105 S HN 0.670 nan 8.310 nan 0.000 0.520 106 D N -0.809 119.664 120.400 0.122 0.000 2.340 106 D HA -0.065 4.575 4.640 -0.000 0.000 0.220 106 D C -0.144 176.256 176.300 0.168 0.000 1.039 106 D CA -0.316 53.704 54.000 0.034 0.000 0.866 106 D CB -0.771 40.044 40.800 0.025 0.000 0.913 106 D HN 0.400 nan 8.370 nan 0.000 0.523 107 W N 0.773 122.107 121.300 0.056 0.000 3.834 107 W HA -0.236 4.424 4.660 -0.000 0.000 0.320 107 W C -0.154 176.397 176.519 0.053 0.000 1.201 107 W CA -0.600 56.780 57.345 0.058 0.000 0.701 107 W CB -2.628 26.846 29.460 0.023 0.000 2.264 107 W HN 0.101 nan 8.180 nan 0.000 1.413 108 R N 0.124 120.772 120.500 0.246 0.000 2.486 108 R HA 0.422 4.762 4.340 -0.000 0.000 0.286 108 R C 0.412 176.826 176.300 0.190 0.000 0.999 108 R CA -1.170 55.044 56.100 0.191 0.000 0.993 108 R CB 0.567 30.952 30.300 0.142 0.000 1.084 108 R HN -0.147 nan 8.270 nan 0.000 0.487 109 F N 2.231 122.216 119.950 0.058 0.000 2.635 109 F HA -0.168 4.360 4.527 0.000 0.000 0.379 109 F C 0.315 176.140 175.800 0.041 0.000 1.094 109 F CA 0.497 58.523 58.000 0.043 0.000 1.300 109 F CB 0.459 39.472 39.000 0.021 0.000 1.035 109 F HN 0.361 nan 8.300 nan 0.000 0.581 110 L N 4.756 125.515 121.223 -0.773 0.000 2.586 110 L HA 0.410 4.750 4.340 -0.000 0.000 0.204 110 L C 0.167 176.464 176.870 -0.955 0.000 1.053 110 L CA 0.644 55.121 54.840 -0.606 0.000 0.856 110 L CB -0.313 41.582 42.059 -0.273 0.000 1.192 110 L HN 0.737 nan 8.230 nan 0.000 0.484 111 R N -1.635 118.140 120.500 -1.208 0.000 2.664 111 R HA 0.562 4.902 4.340 -0.000 0.000 0.266 111 R C -1.268 174.733 176.300 -0.499 0.000 1.046 111 R CA -0.252 55.373 56.100 -0.792 0.000 0.885 111 R CB 1.355 31.381 30.300 -0.457 0.000 1.254 111 R HN 0.085 nan 8.270 nan 0.000 0.465 112 G N 1.282 109.955 108.800 -0.210 0.000 2.533 112 G HA2 0.686 4.646 3.960 -0.000 0.000 0.304 112 G HA3 0.686 4.646 3.960 -0.000 0.000 0.304 112 G C -1.948 172.781 174.900 -0.285 0.000 1.263 112 G CA -0.420 44.707 45.100 0.046 0.000 0.964 112 G HN 0.350 nan 8.290 nan 0.000 0.479 113 Y N -1.052 119.410 120.300 0.269 0.000 2.504 113 Y HA 0.602 5.152 4.550 -0.000 0.000 0.344 113 Y C -0.489 175.644 175.900 0.387 0.000 1.023 113 Y CA -0.931 57.326 58.100 0.263 0.000 1.020 113 Y CB 2.823 41.407 38.460 0.206 0.000 1.282 113 Y HN 0.797 nan 8.280 nan 0.000 0.454 114 H N 2.325 121.652 119.070 0.430 0.000 3.224 114 H HA 0.426 4.982 4.556 0.000 0.000 0.331 114 H C -1.557 174.066 175.328 0.491 0.000 1.002 114 H CA -0.507 55.823 56.048 0.470 0.000 1.473 114 H CB 1.003 30.985 29.762 0.366 0.000 1.830 114 H HN 0.692 nan 8.280 nan 0.000 0.485 115 Q N 3.877 123.899 119.800 0.370 0.000 2.456 115 Q HA 0.344 4.684 4.340 -0.000 0.000 0.283 115 Q C -1.693 174.591 176.000 0.473 0.000 1.084 115 Q CA -1.259 54.825 55.803 0.468 0.000 0.801 115 Q CB 2.973 31.936 28.738 0.375 0.000 1.434 115 Q HN 0.558 nan 8.270 nan 0.000 0.419 116 Y N -0.117 120.406 120.300 0.370 0.000 2.457 116 Y HA 0.699 5.249 4.550 -0.000 0.000 0.343 116 Y C -1.614 174.486 175.900 0.332 0.000 0.994 116 Y CA -0.490 57.820 58.100 0.350 0.000 1.031 116 Y CB 2.408 41.131 38.460 0.438 0.000 1.246 116 Y HN 0.953 nan 8.280 nan 0.000 0.449 117 A N 4.337 127.236 122.820 0.131 0.000 2.401 117 A HA 0.660 4.980 4.320 -0.000 0.000 0.310 117 A C -2.525 175.130 177.584 0.119 0.000 1.075 117 A CA -0.574 51.578 52.037 0.191 0.000 0.746 117 A CB 1.094 20.169 19.000 0.126 0.000 1.277 117 A HN 0.666 nan 8.150 nan 0.000 0.425 118 Y N 1.209 121.541 120.300 0.055 0.000 2.350 118 Y HA 0.421 4.971 4.550 0.000 0.000 0.338 118 Y C -0.201 175.687 175.900 -0.019 0.000 0.961 118 Y CA -1.035 57.045 58.100 -0.033 0.000 1.100 118 Y CB 1.185 39.608 38.460 -0.061 0.000 1.179 118 Y HN 0.890 nan 8.280 nan 0.000 0.454 119 D N 4.479 124.619 120.400 -0.433 0.000 2.701 119 D HA -0.192 4.448 4.640 -0.000 0.000 0.235 119 D C 1.169 177.372 176.300 -0.162 0.000 1.155 119 D CA 1.948 55.728 54.000 -0.367 0.000 0.649 119 D CB -1.128 39.354 40.800 -0.531 0.000 1.050 119 D HN 1.251 nan 8.370 nan 0.000 0.425 120 G N -0.681 108.076 108.800 -0.073 0.000 2.179 120 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.260 120 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.260 120 G C 0.313 175.223 174.900 0.016 0.000 0.977 120 G CA 0.761 45.848 45.100 -0.022 0.000 0.641 120 G HN 0.604 nan 8.290 nan 0.000 0.533 121 K N 0.455 120.880 120.400 0.041 0.000 2.318 121 K HA 0.471 4.791 4.320 -0.000 0.000 0.249 121 K C -0.626 176.074 176.600 0.166 0.000 0.942 121 K CA -0.971 55.367 56.287 0.085 0.000 0.808 121 K CB 0.988 33.527 32.500 0.066 0.000 1.189 121 K HN -0.004 nan 8.250 nan 0.000 0.428 122 D N 2.163 122.666 120.400 0.171 0.000 2.571 122 D HA -0.095 4.545 4.640 -0.000 0.000 0.231 122 D C -0.061 176.427 176.300 0.313 0.000 1.133 122 D CA 0.778 54.915 54.000 0.229 0.000 0.862 122 D CB 0.446 41.352 40.800 0.177 0.000 1.179 122 D HN 0.480 nan 8.370 nan 0.000 0.474 123 Y N 2.255 122.708 120.300 0.256 0.000 2.740 123 Y HA 0.402 4.952 4.550 -0.000 0.000 0.257 123 Y C 0.150 176.163 175.900 0.188 0.000 1.064 123 Y CA 0.059 58.319 58.100 0.267 0.000 1.351 123 Y CB 0.662 39.369 38.460 0.412 0.000 1.439 123 Y HN 0.423 nan 8.280 nan 0.000 0.488 124 I N 0.550 121.286 120.570 0.277 0.000 2.913 124 I HA 0.657 4.827 4.170 -0.000 0.000 0.302 124 I C -1.888 174.502 176.117 0.456 0.000 1.246 124 I CA -1.047 60.349 61.300 0.161 0.000 1.010 124 I CB 2.165 40.080 38.000 -0.142 0.000 1.259 124 I HN 0.174 nan 8.210 nan 0.000 0.434 125 A N 5.603 128.733 122.820 0.518 0.000 2.520 125 A HA 0.627 4.947 4.320 -0.000 0.000 0.298 125 A C -1.786 176.131 177.584 0.555 0.000 1.051 125 A CA -0.515 51.861 52.037 0.565 0.000 0.690 125 A CB 1.631 20.859 19.000 0.379 0.000 1.281 125 A HN 0.597 nan 8.150 nan 0.000 0.402 126 L N 1.977 123.424 121.223 0.372 0.000 2.462 126 L HA 0.252 4.592 4.340 -0.000 0.000 0.272 126 L C 0.634 177.481 176.870 -0.039 0.000 1.166 126 L CA 0.580 55.313 54.840 -0.179 0.000 0.880 126 L CB 0.051 41.952 42.059 -0.263 0.000 1.142 126 L HN 0.705 nan 8.230 nan 0.000 0.473 127 K N 3.437 123.768 120.400 -0.115 0.000 2.230 127 K HA -0.010 4.310 4.320 -0.000 0.000 0.253 127 K C 0.915 177.477 176.600 -0.064 0.000 1.008 127 K CA -0.121 56.141 56.287 -0.042 0.000 0.910 127 K CB 0.461 32.938 32.500 -0.039 0.000 0.994 127 K HN 0.665 nan 8.250 nan 0.000 0.495 128 E N 1.213 121.390 120.200 -0.037 0.000 2.160 128 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 128 E C 0.951 177.526 176.600 -0.042 0.000 0.991 128 E CA 1.664 58.029 56.400 -0.058 0.000 0.810 128 E CB 0.094 29.769 29.700 -0.042 0.000 0.742 128 E HN 0.563 nan 8.360 nan 0.000 0.466 129 D N -0.048 120.328 120.400 -0.041 0.000 2.371 129 D HA -0.162 4.478 4.640 -0.000 0.000 0.221 129 D C 1.027 177.293 176.300 -0.057 0.000 0.986 129 D CA 0.345 54.326 54.000 -0.032 0.000 0.899 129 D CB -0.377 40.406 40.800 -0.029 0.000 0.902 129 D HN 0.336 nan 8.370 nan 0.000 0.530 130 L N -1.600 119.563 121.223 -0.101 0.000 4.040 130 L HA -0.293 4.047 4.340 -0.000 0.000 0.410 130 L C 0.683 177.439 176.870 -0.190 0.000 1.187 130 L CA 0.591 55.343 54.840 -0.146 0.000 0.956 130 L CB -1.753 40.264 42.059 -0.070 0.000 2.022 130 L HN 0.208 nan 8.230 nan 0.000 0.897 131 R N -1.413 118.966 120.500 -0.202 0.000 2.555 131 R HA 0.247 4.587 4.340 -0.000 0.000 0.312 131 R C 0.436 176.629 176.300 -0.178 0.000 0.938 131 R CA 0.687 56.697 56.100 -0.149 0.000 1.112 131 R CB 1.133 31.395 30.300 -0.063 0.000 1.535 131 R HN 0.431 nan 8.270 nan 0.000 0.525 132 S N -1.030 114.489 115.700 -0.302 0.000 2.685 132 S HA 0.639 5.109 4.470 -0.000 0.000 0.282 132 S C -1.574 172.786 174.600 -0.400 0.000 1.159 132 S CA -0.970 57.104 58.200 -0.211 0.000 0.833 132 S CB 1.451 64.629 63.200 -0.037 0.000 1.151 132 S HN 0.202 nan 8.310 nan 0.000 0.485 133 W N 0.047 121.392 121.300 0.074 0.000 2.936 133 W HA 0.596 5.256 4.660 -0.000 0.000 0.338 133 W C -0.772 175.774 176.519 0.045 0.000 1.121 133 W CA -0.548 56.845 57.345 0.081 0.000 1.209 133 W CB 2.240 31.748 29.460 0.081 0.000 1.420 133 W HN 0.587 nan 8.180 nan 0.000 0.516 134 T N 2.661 117.402 114.554 0.311 0.000 2.770 134 T HA 0.601 4.951 4.350 -0.000 0.000 0.297 134 T C -0.172 174.603 174.700 0.126 0.000 0.997 134 T CA -0.390 61.817 62.100 0.178 0.000 0.949 134 T CB 0.597 69.555 68.868 0.150 0.000 0.941 134 T HN 0.474 nan 8.240 nan 0.000 0.457 135 A N 2.347 125.179 122.820 0.020 0.000 2.274 135 A HA 0.720 5.040 4.320 -0.000 0.000 0.309 135 A C 1.316 178.850 177.584 -0.084 0.000 1.226 135 A CA -0.640 51.323 52.037 -0.123 0.000 0.853 135 A CB 0.456 19.322 19.000 -0.223 0.000 1.146 135 A HN 0.941 nan 8.150 nan 0.000 0.518 136 A N 2.266 125.032 122.820 -0.091 0.000 2.067 136 A HA 0.328 4.648 4.320 -0.000 0.000 0.217 136 A C 0.644 178.225 177.584 -0.005 0.000 1.156 136 A CA 1.582 53.615 52.037 -0.006 0.000 0.683 136 A CB -0.308 18.727 19.000 0.058 0.000 0.808 136 A HN 0.935 nan 8.150 nan 0.000 0.455 137 D N -4.720 115.646 120.400 -0.058 0.000 2.768 137 D HA 0.226 4.866 4.640 -0.000 0.000 0.327 137 D C 0.612 176.856 176.300 -0.094 0.000 1.302 137 D CA -0.719 53.270 54.000 -0.018 0.000 0.897 137 D CB -0.226 40.632 40.800 0.095 0.000 1.420 137 D HN -0.212 nan 8.370 nan 0.000 0.494 138 M N 0.323 119.884 119.600 -0.065 0.000 2.073 138 M HA -0.080 4.400 4.480 -0.000 0.000 0.258 138 M C 2.022 178.181 176.300 -0.235 0.000 1.070 138 M CA 2.497 57.722 55.300 -0.125 0.000 1.103 138 M CB -1.540 31.009 32.600 -0.084 0.000 1.321 138 M HN 0.720 nan 8.290 nan 0.000 0.405 139 A N -0.344 122.327 122.820 -0.249 0.000 1.892 139 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 139 A C 2.289 179.587 177.584 -0.478 0.000 1.188 139 A CA 2.610 54.393 52.037 -0.424 0.000 0.631 139 A CB -1.164 17.533 19.000 -0.505 0.000 0.822 139 A HN 0.586 nan 8.150 nan 0.000 0.447 140 A N -1.127 121.391 122.820 -0.504 0.000 2.067 140 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 140 A C 2.008 179.198 177.584 -0.657 0.000 1.158 140 A CA 1.429 52.950 52.037 -0.860 0.000 0.661 140 A CB -0.484 17.834 19.000 -1.137 0.000 0.801 140 A HN 0.685 nan 8.150 nan 0.000 0.452 141 Q N -1.039 118.447 119.800 -0.524 0.000 2.226 141 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 141 Q C 1.898 177.327 176.000 -0.952 0.000 0.975 141 Q CA 1.721 57.167 55.803 -0.595 0.000 0.866 141 Q CB -0.247 28.258 28.738 -0.389 0.000 0.915 141 Q HN 0.641 nan 8.270 nan 0.000 0.440 142 T N -0.116 114.009 114.554 -0.714 0.000 2.857 142 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 142 T C 1.849 176.217 174.700 -0.553 0.000 1.048 142 T CA 1.497 63.238 62.100 -0.599 0.000 1.139 142 T CB -0.157 68.382 68.868 -0.548 0.000 0.874 142 T HN 0.316 nan 8.240 nan 0.000 0.455 143 T N 1.791 115.962 114.554 -0.638 0.000 2.746 143 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 143 T C 1.941 176.101 174.700 -0.900 0.000 1.039 143 T CA 1.231 62.840 62.100 -0.817 0.000 1.142 143 T CB -0.159 68.156 68.868 -0.922 0.000 0.866 143 T HN 0.396 nan 8.240 nan 0.000 0.444 144 K N 0.277 120.223 120.400 -0.756 0.000 2.020 144 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 144 K C 2.246 178.684 176.600 -0.270 0.000 1.050 144 K CA 1.704 57.665 56.287 -0.543 0.000 0.929 144 K CB -0.181 32.109 32.500 -0.350 0.000 0.714 144 K HN 0.399 nan 8.250 nan 0.000 0.443 145 H N 0.482 119.421 119.070 -0.219 0.000 2.352 145 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 145 H C 2.062 177.323 175.328 -0.112 0.000 1.097 145 H CA 1.534 57.503 56.048 -0.131 0.000 1.311 145 H CB -0.272 29.413 29.762 -0.129 0.000 1.377 145 H HN 0.282 nan 8.280 nan 0.000 0.504 146 K N -0.096 120.280 120.400 -0.040 0.000 2.026 146 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 146 K C 1.980 178.647 176.600 0.111 0.000 1.048 146 K CA 1.270 57.552 56.287 -0.009 0.000 0.929 146 K CB -0.049 32.402 32.500 -0.082 0.000 0.713 146 K HN 0.166 nan 8.250 nan 0.000 0.439 147 W N 1.727 122.883 121.300 -0.240 0.000 2.436 147 W HA -0.034 4.626 4.660 0.000 0.000 0.284 147 W C 1.802 178.264 176.519 -0.094 0.000 1.225 147 W CA 0.555 57.744 57.345 -0.261 0.000 1.271 147 W CB -0.606 28.474 29.460 -0.633 0.000 1.114 147 W HN 0.265 nan 8.180 nan 0.000 0.559 148 E N 0.001 120.295 120.200 0.156 0.000 2.051 148 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 148 E C 2.302 178.839 176.600 -0.105 0.000 0.991 148 E CA 1.685 58.162 56.400 0.129 0.000 0.799 148 E CB -0.470 29.317 29.700 0.145 0.000 0.748 148 E HN 0.113 nan 8.360 nan 0.000 0.449 149 A N 0.758 123.523 122.820 -0.092 0.000 2.066 149 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 149 A C 2.072 179.508 177.584 -0.247 0.000 1.157 149 A CA 1.294 53.225 52.037 -0.177 0.000 0.670 149 A CB -0.106 18.855 19.000 -0.064 0.000 0.804 149 A HN 0.247 nan 8.150 nan 0.000 0.453 150 A N -1.810 120.927 122.820 -0.140 0.000 2.387 150 A HA 0.317 4.637 4.320 -0.000 0.000 0.234 150 A C 0.510 178.096 177.584 0.003 0.000 1.253 150 A CA 0.106 52.113 52.037 -0.050 0.000 0.894 150 A CB -0.473 18.530 19.000 0.005 0.000 0.963 150 A HN 0.552 nan 8.150 nan 0.000 0.508 151 H N -1.298 117.816 119.070 0.073 0.000 2.713 151 H HA -0.145 4.411 4.556 0.000 0.000 0.311 151 H C 1.245 176.597 175.328 0.041 0.000 1.175 151 H CA 0.654 56.743 56.048 0.069 0.000 1.143 151 H CB -2.069 27.712 29.762 0.030 0.000 1.434 151 H HN 0.298 nan 8.280 nan 0.000 0.418 152 V N 0.001 119.978 119.914 0.106 0.000 2.343 152 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 152 V C 2.687 178.832 176.094 0.085 0.000 1.051 152 V CA 2.069 64.358 62.300 -0.018 0.000 1.036 152 V CB -0.649 30.982 31.823 -0.320 0.000 0.654 152 V HN 0.719 nan 8.190 nan 0.000 0.451 153 A N -0.078 122.890 122.820 0.246 0.000 1.948 153 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 153 A C 2.110 179.674 177.584 -0.033 0.000 1.177 153 A CA 2.153 54.196 52.037 0.010 0.000 0.636 153 A CB -0.492 18.443 19.000 -0.107 0.000 0.815 153 A HN 0.548 nan 8.150 nan 0.000 0.449 154 E N -0.230 119.987 120.200 0.028 0.000 2.106 154 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 154 E C 2.209 178.797 176.600 -0.020 0.000 0.984 154 E CA 1.461 57.862 56.400 0.002 0.000 0.806 154 E CB -0.269 29.445 29.700 0.024 0.000 0.750 154 E HN 0.780 nan 8.360 nan 0.000 0.458 155 Q N -0.258 119.527 119.800 -0.026 0.000 2.083 155 Q HA -0.021 4.319 4.340 -0.000 0.000 0.198 155 Q C 2.170 178.144 176.000 -0.043 0.000 0.969 155 Q CA 0.869 56.646 55.803 -0.045 0.000 0.838 155 Q CB -0.032 28.656 28.738 -0.083 0.000 0.900 155 Q HN 0.268 nan 8.270 nan 0.000 0.436 156 L N 0.118 121.293 121.223 -0.079 0.000 2.056 156 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 156 L C 2.642 179.530 176.870 0.030 0.000 1.078 156 L CA 1.161 55.965 54.840 -0.061 0.000 0.749 156 L CB -0.430 41.537 42.059 -0.152 0.000 0.901 156 L HN 0.212 nan 8.230 nan 0.000 0.433 157 R N 0.396 120.879 120.500 -0.028 0.000 2.096 157 R HA -0.223 4.117 4.340 -0.000 0.000 0.240 157 R C 2.350 178.621 176.300 -0.048 0.000 1.139 157 R CA 1.730 57.801 56.100 -0.048 0.000 0.952 157 R CB -0.307 29.945 30.300 -0.080 0.000 0.854 157 R HN 0.350 nan 8.270 nan 0.000 0.436 158 A N -0.033 122.775 122.820 -0.021 0.000 1.908 158 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 158 A C 2.039 179.647 177.584 0.040 0.000 1.181 158 A CA 1.614 53.644 52.037 -0.012 0.000 0.627 158 A CB -0.901 18.102 19.000 0.005 0.000 0.818 158 A HN 0.677 nan 8.150 nan 0.000 0.445 159 Y N 0.272 120.560 120.300 -0.020 0.000 2.163 159 Y HA -0.075 4.475 4.550 -0.000 0.000 0.288 159 Y C 1.915 177.863 175.900 0.081 0.000 1.136 159 Y CA 1.832 59.956 58.100 0.040 0.000 1.147 159 Y CB -0.284 38.191 38.460 0.025 0.000 0.987 159 Y HN 0.191 nan 8.280 nan 0.000 0.509 160 L N 0.060 121.338 121.223 0.092 0.000 2.093 160 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 160 L C 2.154 179.007 176.870 -0.027 0.000 1.085 160 L CA 1.608 56.499 54.840 0.085 0.000 0.755 160 L CB -0.435 41.779 42.059 0.258 0.000 0.904 160 L HN 0.262 nan 8.230 nan 0.000 0.435 161 E N -0.497 119.534 120.200 -0.282 0.000 2.299 161 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 161 E C 1.683 178.116 176.600 -0.279 0.000 0.998 161 E CA 0.615 56.638 56.400 -0.629 0.000 0.851 161 E CB 0.184 29.447 29.700 -0.728 0.000 0.795 161 E HN 0.541 nan 8.360 nan 0.000 0.492 162 G N 0.545 109.246 108.800 -0.165 0.000 2.487 162 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.212 162 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.212 162 G C 1.365 176.220 174.900 -0.075 0.000 1.988 162 G CA 0.588 45.630 45.100 -0.096 0.000 0.724 162 G HN 0.195 nan 8.290 nan 0.000 0.755 163 T N -0.546 113.978 114.554 -0.051 0.000 2.699 163 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 163 T C 2.338 177.050 174.700 0.021 0.000 1.036 163 T CA 2.537 64.669 62.100 0.052 0.000 1.147 163 T CB -0.996 68.033 68.868 0.268 0.000 0.862 163 T HN 0.351 nan 8.240 nan 0.000 0.446 164 c N 1.426 119.805 118.600 -0.368 0.000 2.413 164 c HA -0.047 4.523 4.570 -0.000 0.000 0.276 164 c C 2.885 177.000 174.090 0.042 0.000 1.236 164 c CA 1.403 57.596 56.329 -0.227 0.000 1.735 164 c CB -1.453 40.847 42.510 -0.350 0.000 2.031 164 c HN 0.664 nan 8.230 nan 0.000 0.474 165 V N -0.680 119.253 119.914 0.030 0.000 2.453 165 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 165 V C 2.207 178.291 176.094 -0.016 0.000 1.048 165 V CA 2.227 64.563 62.300 0.060 0.000 1.049 165 V CB -1.165 30.736 31.823 0.130 0.000 0.672 165 V HN 0.596 nan 8.190 nan 0.000 0.457 166 E N -0.117 120.047 120.200 -0.060 0.000 2.051 166 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 166 E C 1.895 178.305 176.600 -0.317 0.000 0.991 166 E CA 1.985 58.272 56.400 -0.188 0.000 0.799 166 E CB -0.284 29.268 29.700 -0.246 0.000 0.748 166 E HN 0.774 nan 8.360 nan 0.000 0.449 167 W N 0.731 121.905 121.300 -0.211 0.000 2.381 167 W HA -0.119 4.541 4.660 0.000 0.000 0.301 167 W C 2.217 178.341 176.519 -0.658 0.000 1.205 167 W CA 0.095 57.169 57.345 -0.453 0.000 1.285 167 W CB -0.475 28.813 29.460 -0.287 0.000 1.133 167 W HN 0.120 nan 8.180 nan 0.000 0.521 168 L N 1.274 122.438 121.223 -0.097 0.000 2.013 168 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 168 L C 2.286 178.949 176.870 -0.344 0.000 1.073 168 L CA 1.932 56.691 54.840 -0.136 0.000 0.753 168 L CB -0.911 41.115 42.059 -0.054 0.000 0.890 168 L HN -0.036 nan 8.230 nan 0.000 0.432 169 R N -0.902 119.407 120.500 -0.319 0.000 2.081 169 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 169 R C 2.461 178.588 176.300 -0.289 0.000 1.131 169 R CA 1.639 57.533 56.100 -0.342 0.000 0.960 169 R CB -0.449 29.824 30.300 -0.046 0.000 0.856 169 R HN 0.415 nan 8.270 nan 0.000 0.436 170 R N 0.098 120.414 120.500 -0.307 0.000 2.081 170 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 170 R C 1.811 178.019 176.300 -0.154 0.000 1.131 170 R CA 1.611 57.557 56.100 -0.257 0.000 0.960 170 R CB -0.218 29.855 30.300 -0.380 0.000 0.856 170 R HN 0.191 nan 8.270 nan 0.000 0.436 171 Y N 0.861 121.060 120.300 -0.168 0.000 2.181 171 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 171 Y C 2.168 177.701 175.900 -0.611 0.000 1.146 171 Y CA 0.849 58.745 58.100 -0.341 0.000 1.164 171 Y CB -0.663 37.569 38.460 -0.380 0.000 0.982 171 Y HN 0.056 nan 8.280 nan 0.000 0.515 172 L N -0.328 120.616 121.223 -0.465 0.000 2.083 172 L HA -0.197 4.142 4.340 -0.000 0.000 0.209 172 L C 2.210 178.895 176.870 -0.309 0.000 1.083 172 L CA 1.409 55.885 54.840 -0.608 0.000 0.752 172 L CB -0.457 40.906 42.059 -1.160 0.000 0.899 172 L HN 0.239 nan 8.230 nan 0.000 0.433 173 E N 0.169 120.284 120.200 -0.142 0.000 2.028 173 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 173 E C 1.874 178.448 176.600 -0.042 0.000 0.988 173 E CA 1.450 57.864 56.400 0.023 0.000 0.799 173 E CB -0.133 29.606 29.700 0.066 0.000 0.755 173 E HN 0.566 nan 8.360 nan 0.000 0.447 174 N N -0.084 118.578 118.700 -0.063 0.000 2.216 174 N HA -0.069 4.671 4.740 -0.000 0.000 0.183 174 N C 1.448 176.924 175.510 -0.057 0.000 1.017 174 N CA 0.735 53.787 53.050 0.002 0.000 0.861 174 N CB 0.075 38.632 38.487 0.117 0.000 0.986 174 N HN 0.055 nan 8.380 nan 0.000 0.428 175 G N 0.872 109.437 108.800 -0.392 0.000 3.496 175 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.273 175 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.273 175 G C 0.940 175.576 174.900 -0.439 0.000 1.279 175 G CA -0.335 44.338 45.100 -0.711 0.000 1.041 175 G HN 0.144 nan 8.290 nan 0.000 0.539 176 K N 0.820 121.096 120.400 -0.207 0.000 2.052 176 K HA -0.241 4.079 4.320 -0.000 0.000 0.215 176 K C 2.103 178.669 176.600 -0.058 0.000 1.053 176 K CA 2.070 58.303 56.287 -0.089 0.000 0.934 176 K CB -0.077 32.415 32.500 -0.013 0.000 0.717 176 K HN 0.444 nan 8.250 nan 0.000 0.450 177 E N -0.907 119.272 120.200 -0.036 0.000 2.204 177 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 177 E C 1.840 178.430 176.600 -0.016 0.000 0.990 177 E CA 1.524 57.922 56.400 -0.003 0.000 0.821 177 E CB 0.045 29.757 29.700 0.020 0.000 0.750 177 E HN 0.412 nan 8.360 nan 0.000 0.477 178 T N 0.745 115.265 114.554 -0.057 0.000 2.925 178 T HA 0.078 4.428 4.350 -0.000 0.000 0.245 178 T C 1.931 176.551 174.700 -0.132 0.000 1.025 178 T CA 0.368 62.426 62.100 -0.070 0.000 1.149 178 T CB 0.054 68.948 68.868 0.043 0.000 0.866 178 T HN 0.022 nan 8.240 nan 0.000 0.437 179 L N 0.650 121.769 121.223 -0.173 0.000 2.209 179 L HA 0.145 4.484 4.340 -0.000 0.000 0.207 179 L C 2.163 179.089 176.870 0.094 0.000 1.094 179 L CA 0.966 55.752 54.840 -0.090 0.000 0.790 179 L CB -0.319 41.544 42.059 -0.327 0.000 0.932 179 L HN 0.200 nan 8.230 nan 0.000 0.447 180 Q N 0.706 120.543 119.800 0.061 0.000 2.247 180 Q HA 0.061 4.401 4.340 -0.000 0.000 0.205 180 Q C 0.215 176.329 176.000 0.190 0.000 0.896 180 Q CA -0.195 55.715 55.803 0.179 0.000 0.950 180 Q CB 0.261 29.096 28.738 0.161 0.000 1.054 180 Q HN 0.430 nan 8.270 nan 0.000 0.482 181 R N 0.441 121.048 120.500 0.178 0.000 2.500 181 R HA 0.385 4.725 4.340 -0.000 0.000 0.277 181 R C -0.421 176.057 176.300 0.296 0.000 1.026 181 R CA -0.256 55.952 56.100 0.180 0.000 1.058 181 R CB 0.792 31.157 30.300 0.107 0.000 1.078 181 R HN -0.167 nan 8.270 nan 0.000 0.509 182 T N -0.636 114.075 114.554 0.261 0.000 2.841 182 T HA 0.323 4.673 4.350 -0.000 0.000 0.283 182 T C -0.973 173.904 174.700 0.295 0.000 1.000 182 T CA -1.064 61.235 62.100 0.330 0.000 0.977 182 T CB 1.623 70.647 68.868 0.259 0.000 0.979 182 T HN 0.548 nan 8.240 nan 0.000 0.446 183 D N 2.367 122.987 120.400 0.367 0.000 2.441 183 D HA 0.538 5.178 4.640 -0.000 0.000 0.231 183 D C 0.197 176.636 176.300 0.232 0.000 1.073 183 D CA -0.235 53.925 54.000 0.266 0.000 0.850 183 D CB 1.455 42.411 40.800 0.261 0.000 1.062 183 D HN 0.912 nan 8.370 nan 0.000 0.524 184 A N 3.930 126.844 122.820 0.157 0.000 2.445 184 A HA 0.437 4.757 4.320 -0.000 0.000 0.242 184 A C -2.081 175.508 177.584 0.008 0.000 1.075 184 A CA -0.934 51.136 52.037 0.054 0.000 0.777 184 A CB -0.118 18.936 19.000 0.090 0.000 1.013 184 A HN 0.316 nan 8.150 nan 0.000 0.493 185 P HA 0.126 nan 4.420 nan 0.000 0.268 185 P C -0.873 176.479 177.300 0.087 0.000 1.204 185 P CA 0.135 63.254 63.100 0.032 0.000 0.768 185 P CB 0.430 32.019 31.700 -0.185 0.000 0.842 186 K N 1.852 122.346 120.400 0.157 0.000 2.258 186 K HA 0.361 4.681 4.320 -0.000 0.000 0.284 186 K C 0.669 177.387 176.600 0.197 0.000 1.051 186 K CA -0.269 56.103 56.287 0.142 0.000 0.923 186 K CB 0.579 33.156 32.500 0.128 0.000 1.046 186 K HN 0.507 nan 8.250 nan 0.000 0.474 187 T N 0.060 114.717 114.554 0.173 0.000 2.912 187 T HA 0.508 4.858 4.350 -0.000 0.000 0.288 187 T C -0.489 174.385 174.700 0.289 0.000 1.030 187 T CA -0.883 61.340 62.100 0.206 0.000 1.020 187 T CB 1.553 70.479 68.868 0.098 0.000 1.056 187 T HN 0.831 nan 8.240 nan 0.000 0.480 188 H N 0.569 119.760 119.070 0.202 0.000 2.932 188 H HA 0.553 5.109 4.556 -0.000 0.000 0.307 188 H C -2.044 173.487 175.328 0.338 0.000 1.391 188 H CA -1.215 54.953 56.048 0.200 0.000 1.130 188 H CB 1.465 31.304 29.762 0.128 0.000 1.836 188 H HN 0.736 nan 8.280 nan 0.000 0.522 189 M N 1.861 121.669 119.600 0.347 0.000 2.535 189 M HA 0.376 4.856 4.480 -0.000 0.000 0.314 189 M C -0.692 175.967 176.300 0.599 0.000 1.153 189 M CA -0.618 54.951 55.300 0.448 0.000 0.924 189 M CB 2.301 35.275 32.600 0.624 0.000 1.710 189 M HN 0.866 nan 8.290 nan 0.000 0.451 190 T N -1.004 113.823 114.554 0.455 0.000 2.912 190 T HA 0.484 4.834 4.350 -0.000 0.000 0.288 190 T C -0.986 173.764 174.700 0.085 0.000 1.030 190 T CA -0.672 61.647 62.100 0.366 0.000 1.020 190 T CB 1.503 70.557 68.868 0.310 0.000 1.056 190 T HN 0.711 nan 8.240 nan 0.000 0.480 191 H N 1.667 120.629 119.070 -0.179 0.000 2.727 191 H HA 0.327 4.883 4.556 -0.000 0.000 0.330 191 H C -1.570 173.639 175.328 -0.198 0.000 0.986 191 H CA -0.418 55.331 56.048 -0.499 0.000 1.251 191 H CB 1.082 30.120 29.762 -1.207 0.000 1.493 191 H HN 0.836 nan 8.280 nan 0.000 0.515 192 H N 3.750 122.611 119.070 -0.348 0.000 2.658 192 H HA 0.403 4.959 4.556 -0.000 0.000 0.337 192 H C -1.128 174.047 175.328 -0.255 0.000 1.009 192 H CA -0.406 55.539 56.048 -0.173 0.000 1.231 192 H CB 1.357 31.040 29.762 -0.131 0.000 1.508 192 H HN 0.760 nan 8.280 nan 0.000 0.517 193 A N 5.572 128.121 122.820 -0.452 0.000 2.545 193 A HA 0.207 4.527 4.320 -0.000 0.000 0.297 193 A C 1.126 178.597 177.584 -0.188 0.000 1.340 193 A CA -0.291 51.580 52.037 -0.278 0.000 1.016 193 A CB -0.505 18.389 19.000 -0.178 0.000 1.122 193 A HN 0.567 nan 8.150 nan 0.000 0.537 194 V N 2.196 122.097 119.914 -0.021 0.000 2.970 194 V HA 0.006 4.126 4.120 -0.000 0.000 0.260 194 V C 1.264 177.366 176.094 0.013 0.000 1.100 194 V CA 1.511 63.858 62.300 0.078 0.000 1.122 194 V CB -1.725 30.099 31.823 0.001 0.000 0.721 194 V HN 1.047 nan 8.190 nan 0.000 0.483 195 S N -0.760 114.920 115.700 -0.034 0.000 2.672 195 S HA 0.171 4.641 4.470 -0.000 0.000 0.271 195 S C 0.541 175.156 174.600 0.024 0.000 1.171 195 S CA -0.042 58.167 58.200 0.015 0.000 0.817 195 S CB 1.215 64.457 63.200 0.070 0.000 1.150 195 S HN 0.317 nan 8.310 nan 0.000 0.478 196 D N 0.748 121.201 120.400 0.088 0.000 2.190 196 D HA -0.247 4.393 4.640 -0.000 0.000 0.200 196 D C 1.142 177.518 176.300 0.125 0.000 0.992 196 D CA 2.024 56.075 54.000 0.084 0.000 0.854 196 D CB -0.651 40.192 40.800 0.071 0.000 0.936 196 D HN 0.864 nan 8.370 nan 0.000 0.462 197 H N -0.714 118.335 119.070 -0.033 0.000 2.784 197 H HA 0.498 5.054 4.556 0.000 0.000 0.273 197 H C -0.275 175.022 175.328 -0.052 0.000 1.112 197 H CA -0.469 55.559 56.048 -0.033 0.000 1.162 197 H CB 0.254 30.002 29.762 -0.024 0.000 1.586 197 H HN 0.104 nan 8.280 nan 0.000 0.548 198 E N 0.376 120.372 120.200 -0.340 0.000 2.367 198 E HA 0.746 5.096 4.350 -0.000 0.000 0.273 198 E C -1.381 175.051 176.600 -0.281 0.000 0.903 198 E CA -1.089 55.097 56.400 -0.355 0.000 0.764 198 E CB 2.821 32.248 29.700 -0.454 0.000 1.252 198 E HN 0.375 nan 8.360 nan 0.000 0.446 199 A N 1.174 123.778 122.820 -0.360 0.000 2.449 199 A HA 0.614 4.934 4.320 -0.000 0.000 0.302 199 A C -0.767 176.490 177.584 -0.544 0.000 1.048 199 A CA -0.673 51.060 52.037 -0.506 0.000 0.708 199 A CB 1.719 20.230 19.000 -0.817 0.000 1.274 199 A HN 0.443 nan 8.150 nan 0.000 0.410 200 T N 2.630 116.896 114.554 -0.481 0.000 2.780 200 T HA 0.475 4.825 4.350 -0.000 0.000 0.294 200 T C -0.184 174.192 174.700 -0.539 0.000 0.949 200 T CA 0.229 62.066 62.100 -0.438 0.000 1.074 200 T CB -0.055 68.641 68.868 -0.288 0.000 0.910 200 T HN 0.406 nan 8.240 nan 0.000 0.501 201 L N 3.970 124.859 121.223 -0.556 0.000 2.296 201 L HA 0.574 4.914 4.340 -0.000 0.000 0.286 201 L C 0.403 177.170 176.870 -0.172 0.000 1.023 201 L CA -0.714 53.878 54.840 -0.414 0.000 0.812 201 L CB 1.360 43.098 42.059 -0.534 0.000 1.223 201 L HN 0.443 nan 8.230 nan 0.000 0.421 202 R N 2.868 123.390 120.500 0.036 0.000 2.480 202 R HA 0.437 4.777 4.340 -0.000 0.000 0.306 202 R C -1.374 175.049 176.300 0.204 0.000 0.958 202 R CA -0.444 55.688 56.100 0.053 0.000 0.861 202 R CB 1.706 31.841 30.300 -0.275 0.000 1.171 202 R HN 0.687 nan 8.270 nan 0.000 0.445 203 c N 6.396 125.152 118.600 0.261 0.000 2.273 203 c HA 0.548 5.118 4.570 -0.000 0.000 0.328 203 c C -0.975 173.095 174.090 -0.034 0.000 1.275 203 c CA -0.596 55.794 56.329 0.102 0.000 1.704 203 c CB -0.524 41.897 42.510 -0.150 0.000 2.326 203 c HN 0.900 nan 8.230 nan 0.000 0.517 204 W N 4.271 125.537 121.300 -0.057 0.000 2.520 204 W HA 0.622 5.281 4.660 -0.000 0.000 0.323 204 W C -0.027 176.527 176.519 0.058 0.000 1.062 204 W CA -0.372 56.971 57.345 -0.004 0.000 1.215 204 W CB 1.555 30.838 29.460 -0.296 0.000 1.340 204 W HN 0.899 nan 8.180 nan 0.000 0.516 205 A N 4.625 127.708 122.820 0.439 0.000 2.319 205 A HA 0.876 5.196 4.320 -0.000 0.000 0.310 205 A C -1.399 176.575 177.584 0.649 0.000 1.152 205 A CA -0.584 51.681 52.037 0.380 0.000 0.783 205 A CB 0.621 19.665 19.000 0.075 0.000 1.184 205 A HN 0.676 nan 8.150 nan 0.000 0.474 206 L N 1.270 122.815 121.223 0.538 0.000 2.354 206 L HA 0.655 4.995 4.340 -0.000 0.000 0.264 206 L C 0.948 178.016 176.870 0.330 0.000 1.008 206 L CA -0.775 54.316 54.840 0.418 0.000 0.819 206 L CB 1.993 44.218 42.059 0.277 0.000 1.339 206 L HN 0.932 nan 8.230 nan 0.000 0.420 207 S N 1.215 116.992 115.700 0.128 0.000 3.698 207 S HA -0.201 4.269 4.470 -0.000 0.000 0.338 207 S C -0.289 174.401 174.600 0.150 0.000 1.089 207 S CA 0.762 59.004 58.200 0.069 0.000 0.991 207 S CB -1.249 61.997 63.200 0.077 0.000 0.909 207 S HN 0.519 nan 8.310 nan 0.000 0.485 208 F N -0.337 119.687 119.950 0.122 0.000 2.440 208 F HA 0.844 5.371 4.527 -0.000 0.000 0.328 208 F C -0.538 175.476 175.800 0.356 0.000 1.070 208 F CA -1.389 56.659 58.000 0.080 0.000 1.011 208 F CB 0.625 39.471 39.000 -0.256 0.000 1.226 208 F HN 0.152 nan 8.300 nan 0.000 0.491 209 Y N 2.452 123.040 120.300 0.481 0.000 2.436 209 Y HA 0.481 5.031 4.550 -0.000 0.000 0.327 209 Y C -2.957 173.265 175.900 0.536 0.000 1.138 209 Y CA -2.276 56.123 58.100 0.498 0.000 1.042 209 Y CB 2.298 40.956 38.460 0.330 0.000 1.302 209 Y HN 0.510 nan 8.280 nan 0.000 0.439 210 P HA 0.257 nan 4.420 nan 0.000 0.297 210 P C -0.164 177.082 177.300 -0.089 0.000 1.303 210 P CA 0.350 63.020 63.100 -0.717 0.000 0.753 210 P CB 0.930 32.252 31.700 -0.629 0.000 1.281 211 A N -1.179 121.373 122.820 -0.447 0.000 2.014 211 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 211 A C 1.110 178.676 177.584 -0.029 0.000 1.163 211 A CA 0.895 52.616 52.037 -0.527 0.000 0.652 211 A CB -1.113 17.117 19.000 -1.283 0.000 0.808 211 A HN 0.580 nan 8.150 nan 0.000 0.449 212 E N 0.054 120.183 120.200 -0.119 0.000 2.480 212 E HA 0.368 4.718 4.350 -0.000 0.000 0.258 212 E C -0.575 175.997 176.600 -0.047 0.000 0.984 212 E CA 0.488 56.828 56.400 -0.101 0.000 0.930 212 E CB -0.023 29.579 29.700 -0.164 0.000 0.936 212 E HN 0.408 nan 8.360 nan 0.000 0.466 213 I N 3.061 123.601 120.570 -0.050 0.000 2.908 213 I HA 0.329 4.499 4.170 -0.000 0.000 0.300 213 I C -1.360 174.700 176.117 -0.096 0.000 1.385 213 I CA -0.378 60.864 61.300 -0.097 0.000 1.004 213 I CB 2.276 40.095 38.000 -0.302 0.000 1.309 213 I HN 0.483 nan 8.210 nan 0.000 0.449 214 T N 6.795 121.290 114.554 -0.098 0.000 2.812 214 T HA 0.604 4.954 4.350 -0.000 0.000 0.282 214 T C -0.818 173.832 174.700 -0.083 0.000 0.990 214 T CA -0.464 61.590 62.100 -0.077 0.000 0.960 214 T CB 1.289 70.121 68.868 -0.060 0.000 0.948 214 T HN 0.274 nan 8.240 nan 0.000 0.438 215 L N 3.824 125.002 121.223 -0.075 0.000 2.356 215 L HA 0.717 5.057 4.340 -0.000 0.000 0.277 215 L C 0.178 177.017 176.870 -0.053 0.000 0.996 215 L CA -0.809 53.978 54.840 -0.088 0.000 0.822 215 L CB 2.006 44.009 42.059 -0.093 0.000 1.256 215 L HN 0.801 nan 8.230 nan 0.000 0.413 216 T N -2.302 112.217 114.554 -0.058 0.000 2.896 216 T HA 0.586 4.936 4.350 -0.000 0.000 0.297 216 T C -1.257 173.457 174.700 0.023 0.000 1.108 216 T CA -0.759 61.355 62.100 0.024 0.000 1.004 216 T CB 1.644 70.528 68.868 0.026 0.000 1.159 216 T HN 0.369 nan 8.240 nan 0.000 0.499 217 W N 0.680 122.061 121.300 0.134 0.000 2.570 217 W HA 0.639 5.299 4.660 0.000 0.000 0.337 217 W C 0.105 176.722 176.519 0.164 0.000 1.067 217 W CA -0.570 56.891 57.345 0.194 0.000 1.229 217 W CB 1.873 31.446 29.460 0.188 0.000 1.355 217 W HN 0.665 nan 8.180 nan 0.000 0.555 218 Q N 1.999 122.103 119.800 0.508 0.000 2.394 218 Q HA 0.506 4.846 4.340 -0.000 0.000 0.273 218 Q C -0.930 175.161 176.000 0.152 0.000 1.089 218 Q CA -1.349 54.608 55.803 0.255 0.000 0.812 218 Q CB 3.134 31.979 28.738 0.179 0.000 1.353 218 Q HN 0.363 nan 8.270 nan 0.000 0.438 219 R N 1.532 121.987 120.500 -0.076 0.000 2.360 219 R HA 0.163 4.503 4.340 -0.000 0.000 0.318 219 R C -1.031 175.170 176.300 -0.166 0.000 0.950 219 R CA -0.175 55.709 56.100 -0.361 0.000 0.837 219 R CB 0.602 30.547 30.300 -0.592 0.000 1.165 219 R HN 0.644 nan 8.270 nan 0.000 0.458 220 D N 3.502 123.832 120.400 -0.115 0.000 2.811 220 D HA -0.197 4.443 4.640 -0.000 0.000 0.231 220 D C 0.779 177.073 176.300 -0.010 0.000 1.157 220 D CA 1.968 55.943 54.000 -0.041 0.000 0.716 220 D CB -1.039 39.731 40.800 -0.050 0.000 1.077 220 D HN 1.061 nan 8.370 nan 0.000 0.428 221 G N -1.238 107.572 108.800 0.018 0.000 2.179 221 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 221 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 221 G C -0.060 174.831 174.900 -0.015 0.000 0.977 221 G CA 0.389 45.500 45.100 0.018 0.000 0.641 221 G HN 0.405 nan 8.290 nan 0.000 0.533 222 E N 1.247 121.436 120.200 -0.019 0.000 2.197 222 E HA 0.417 4.767 4.350 -0.000 0.000 0.281 222 E C -0.396 176.201 176.600 -0.004 0.000 0.995 222 E CA -0.661 55.727 56.400 -0.021 0.000 0.808 222 E CB 1.076 30.762 29.700 -0.024 0.000 1.093 222 E HN 0.300 nan 8.360 nan 0.000 0.394 223 D N 1.951 122.348 120.400 -0.006 0.000 2.424 223 D HA -0.004 4.636 4.640 -0.000 0.000 0.244 223 D C 0.253 176.583 176.300 0.050 0.000 1.134 223 D CA 0.342 54.355 54.000 0.022 0.000 0.881 223 D CB 0.646 41.445 40.800 -0.001 0.000 1.191 223 D HN 0.052 nan 8.370 nan 0.000 0.445 224 Q N 1.789 121.652 119.800 0.106 0.000 2.341 224 Q HA 0.092 4.432 4.340 -0.000 0.000 0.325 224 Q C 0.883 176.943 176.000 0.100 0.000 0.920 224 Q CA -0.066 55.804 55.803 0.111 0.000 1.065 224 Q CB 0.358 29.203 28.738 0.178 0.000 1.218 224 Q HN 0.466 nan 8.270 nan 0.000 0.434 225 T N 0.553 115.148 114.554 0.069 0.000 2.665 225 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 225 T C 1.634 176.359 174.700 0.043 0.000 1.035 225 T CA 1.472 63.605 62.100 0.056 0.000 1.151 225 T CB 0.167 69.053 68.868 0.029 0.000 0.862 225 T HN 0.435 nan 8.240 nan 0.000 0.438 226 Q N 0.320 120.139 119.800 0.031 0.000 2.297 226 Q HA -0.047 4.293 4.340 -0.000 0.000 0.204 226 Q C 1.113 177.125 176.000 0.019 0.000 0.962 226 Q CA 0.777 56.592 55.803 0.020 0.000 0.879 226 Q CB 0.160 28.906 28.738 0.013 0.000 0.947 226 Q HN 0.521 nan 8.270 nan 0.000 0.462 227 D N -0.073 120.345 120.400 0.029 0.000 2.395 227 D HA 0.060 4.700 4.640 -0.000 0.000 0.213 227 D C -0.298 176.006 176.300 0.008 0.000 1.110 227 D CA 0.273 54.282 54.000 0.014 0.000 0.835 227 D CB 0.780 41.592 40.800 0.020 0.000 0.965 227 D HN -0.005 nan 8.370 nan 0.000 0.505 228 T N 1.019 115.599 114.554 0.045 0.000 2.767 228 T HA 0.179 4.529 4.350 -0.000 0.000 0.284 228 T C 0.015 174.750 174.700 0.058 0.000 0.973 228 T CA -0.460 61.687 62.100 0.080 0.000 0.996 228 T CB 2.366 71.340 68.868 0.176 0.000 0.927 228 T HN -0.043 nan 8.240 nan 0.000 0.456 229 E N 3.051 123.296 120.200 0.074 0.000 2.167 229 E HA 0.425 4.775 4.350 -0.000 0.000 0.284 229 E C -1.253 175.357 176.600 0.017 0.000 1.016 229 E CA -0.701 55.735 56.400 0.060 0.000 0.817 229 E CB 0.575 30.359 29.700 0.140 0.000 1.080 229 E HN 0.277 nan 8.360 nan 0.000 0.397 230 L N 5.779 126.928 121.223 -0.124 0.000 2.365 230 L HA 0.429 4.769 4.340 -0.000 0.000 0.273 230 L C -0.951 175.647 176.870 -0.453 0.000 1.000 230 L CA -0.886 53.804 54.840 -0.249 0.000 0.819 230 L CB 1.813 43.799 42.059 -0.121 0.000 1.284 230 L HN 0.423 nan 8.230 nan 0.000 0.418 231 V N 0.971 120.446 119.914 -0.732 0.000 2.850 231 V HA 0.602 4.722 4.120 -0.000 0.000 0.315 231 V C 0.021 175.895 176.094 -0.366 0.000 1.064 231 V CA -0.928 60.982 62.300 -0.649 0.000 0.979 231 V CB 1.520 32.736 31.823 -1.011 0.000 1.039 231 V HN 0.901 nan 8.190 nan 0.000 0.452 232 E N 1.628 121.688 120.200 -0.233 0.000 2.414 232 E HA 0.102 4.452 4.350 -0.000 0.000 0.263 232 E C -0.064 176.487 176.600 -0.082 0.000 1.000 232 E CA -0.245 56.077 56.400 -0.129 0.000 0.914 232 E CB 0.551 30.198 29.700 -0.088 0.000 0.948 232 E HN 0.879 nan 8.360 nan 0.000 0.444 233 T N 5.276 119.820 114.554 -0.017 0.000 2.934 233 T HA 0.049 4.399 4.350 -0.000 0.000 0.306 233 T C 0.053 174.823 174.700 0.117 0.000 1.042 233 T CA 0.254 62.408 62.100 0.091 0.000 1.145 233 T CB 0.102 69.035 68.868 0.109 0.000 0.982 233 T HN 0.488 nan 8.240 nan 0.000 0.544 234 R N 2.957 123.570 120.500 0.189 0.000 2.686 234 R HA 0.560 4.900 4.340 -0.000 0.000 0.283 234 R C -3.293 173.126 176.300 0.198 0.000 0.978 234 R CA -2.470 53.734 56.100 0.173 0.000 0.897 234 R CB 1.536 31.898 30.300 0.104 0.000 1.192 234 R HN 0.276 nan 8.270 nan 0.000 0.457 235 P HA 0.080 nan 4.420 nan 0.000 0.276 235 P C 0.036 177.229 177.300 -0.179 0.000 1.230 235 P CA -0.148 62.829 63.100 -0.204 0.000 0.776 235 P CB 1.651 33.270 31.700 -0.135 0.000 0.888 236 A N 3.144 125.795 122.820 -0.282 0.000 2.066 236 A HA 0.250 4.570 4.320 -0.000 0.000 0.218 236 A C 1.705 179.211 177.584 -0.129 0.000 1.157 236 A CA 1.475 53.419 52.037 -0.155 0.000 0.670 236 A CB -1.251 17.657 19.000 -0.152 0.000 0.804 236 A HN 0.705 nan 8.150 nan 0.000 0.453 237 G N -0.127 108.571 108.800 -0.170 0.000 2.213 237 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.226 237 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.226 237 G C 0.359 175.187 174.900 -0.119 0.000 0.992 237 G CA 0.776 45.803 45.100 -0.121 0.000 0.632 237 G HN 0.849 nan 8.290 nan 0.000 0.511 238 D N -0.076 120.241 120.400 -0.139 0.000 2.462 238 D HA 0.445 5.085 4.640 -0.000 0.000 0.221 238 D C 1.617 177.841 176.300 -0.127 0.000 1.173 238 D CA 0.450 54.383 54.000 -0.110 0.000 0.831 238 D CB -0.271 40.478 40.800 -0.085 0.000 1.001 238 D HN 1.585 nan 8.370 nan 0.000 0.499 239 G N 0.141 108.832 108.800 -0.182 0.000 2.175 239 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 239 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 239 G C 0.463 175.244 174.900 -0.199 0.000 0.982 239 G CA 0.474 45.475 45.100 -0.166 0.000 0.641 239 G HN 0.826 nan 8.290 nan 0.000 0.527 240 T N -1.731 112.639 114.554 -0.307 0.000 2.938 240 T HA 0.832 5.182 4.350 -0.000 0.000 0.285 240 T C -0.180 174.054 174.700 -0.777 0.000 1.028 240 T CA -0.862 61.065 62.100 -0.288 0.000 1.005 240 T CB 2.280 71.078 68.868 -0.116 0.000 1.157 240 T HN 0.397 nan 8.240 nan 0.000 0.550 241 F N -0.292 119.388 119.950 -0.449 0.000 2.618 241 F HA 0.668 5.195 4.527 -0.000 0.000 0.332 241 F C 0.414 175.665 175.800 -0.916 0.000 1.061 241 F CA -0.953 56.641 58.000 -0.677 0.000 0.974 241 F CB 2.255 40.810 39.000 -0.741 0.000 1.310 241 F HN 0.587 nan 8.300 nan 0.000 0.491 242 Q N 0.728 120.408 119.800 -0.199 0.000 2.456 242 Q HA 0.630 4.970 4.340 -0.000 0.000 0.284 242 Q C -1.515 174.743 176.000 0.430 0.000 1.061 242 Q CA -1.320 54.611 55.803 0.215 0.000 0.799 242 Q CB 3.872 32.793 28.738 0.306 0.000 1.445 242 Q HN 0.537 nan 8.270 nan 0.000 0.411 243 K N 1.096 121.821 120.400 0.542 0.000 2.587 243 K HA 0.487 4.807 4.320 -0.000 0.000 0.276 243 K C -2.001 174.692 176.600 0.156 0.000 0.956 243 K CA -0.602 55.834 56.287 0.248 0.000 0.857 243 K CB 1.903 34.550 32.500 0.245 0.000 1.431 243 K HN 0.747 nan 8.250 nan 0.000 0.420 244 W N 0.729 121.910 121.300 -0.199 0.000 3.062 244 W HA 0.826 5.486 4.660 0.000 0.000 0.336 244 W C -1.937 174.440 176.519 -0.237 0.000 1.224 244 W CA -1.082 56.002 57.345 -0.435 0.000 1.159 244 W CB 1.349 30.105 29.460 -1.172 0.000 1.454 244 W HN 0.689 nan 8.180 nan 0.000 0.569 245 A N 1.258 124.260 122.820 0.303 0.000 2.422 245 A HA 0.875 5.195 4.320 -0.000 0.000 0.302 245 A C -1.429 176.541 177.584 0.643 0.000 1.041 245 A CA -0.473 51.790 52.037 0.377 0.000 0.708 245 A CB 1.353 20.503 19.000 0.250 0.000 1.257 245 A HN 1.336 nan 8.150 nan 0.000 0.414 246 A N 1.004 124.134 122.820 0.517 0.000 2.413 246 A HA 0.888 5.208 4.320 -0.000 0.000 0.307 246 A C -0.451 177.042 177.584 -0.152 0.000 1.087 246 A CA -0.153 52.000 52.037 0.194 0.000 0.750 246 A CB 1.518 20.566 19.000 0.081 0.000 1.296 246 A HN 2.249 nan 8.150 nan 0.000 0.423 247 V N -0.950 118.621 119.914 -0.573 0.000 2.876 247 V HA 0.817 4.937 4.120 -0.000 0.000 0.312 247 V C -0.715 175.035 176.094 -0.573 0.000 1.085 247 V CA -0.823 61.111 62.300 -0.610 0.000 0.945 247 V CB 1.379 32.664 31.823 -0.897 0.000 1.017 247 V HN 0.694 nan 8.190 nan 0.000 0.428 248 V N 4.391 124.054 119.914 -0.418 0.000 2.383 248 V HA 0.568 4.688 4.120 -0.000 0.000 0.275 248 V C 0.218 176.046 176.094 -0.444 0.000 1.036 248 V CA -0.093 61.970 62.300 -0.396 0.000 0.889 248 V CB 1.404 33.070 31.823 -0.261 0.000 0.985 248 V HN 1.076 nan 8.190 nan 0.000 0.459 249 V N 4.910 124.499 119.914 -0.541 0.000 2.513 249 V HA 0.743 4.863 4.120 -0.000 0.000 0.299 249 V C -2.490 173.428 176.094 -0.295 0.000 1.035 249 V CA -2.346 59.635 62.300 -0.531 0.000 0.889 249 V CB 1.624 32.946 31.823 -0.835 0.000 0.988 249 V HN 0.633 nan 8.190 nan 0.000 0.440 250 P HA 0.242 nan 4.420 nan 0.000 0.288 250 P C -0.166 177.105 177.300 -0.048 0.000 1.291 250 P CA -0.305 62.741 63.100 -0.089 0.000 0.766 250 P CB 0.230 31.928 31.700 -0.002 0.000 1.242 251 S N -0.080 115.621 115.700 0.003 0.000 2.457 251 S HA 0.349 4.819 4.470 -0.000 0.000 0.294 251 S C 1.256 175.882 174.600 0.044 0.000 1.201 251 S CA 0.618 58.836 58.200 0.029 0.000 1.112 251 S CB -1.362 61.876 63.200 0.063 0.000 1.018 251 S HN 0.900 nan 8.310 nan 0.000 0.511 252 G N 3.379 112.207 108.800 0.047 0.000 2.203 252 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.263 252 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.263 252 G C 0.347 175.302 174.900 0.092 0.000 1.012 252 G CA 0.180 45.322 45.100 0.070 0.000 0.749 252 G HN 0.720 nan 8.290 nan 0.000 0.512 253 Q N -1.056 118.804 119.800 0.101 0.000 2.220 253 Q HA 0.232 4.572 4.340 -0.000 0.000 0.205 253 Q C 1.868 178.018 176.000 0.250 0.000 0.865 253 Q CA 0.183 56.085 55.803 0.165 0.000 0.960 253 Q CB 0.225 29.083 28.738 0.200 0.000 1.097 253 Q HN 0.633 nan 8.270 nan 0.000 0.493 254 E N 1.412 121.720 120.200 0.181 0.000 2.130 254 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 254 E C 1.961 178.766 176.600 0.342 0.000 0.998 254 E CA 1.393 57.922 56.400 0.214 0.000 0.806 254 E CB 0.065 29.887 29.700 0.202 0.000 0.738 254 E HN 0.339 nan 8.360 nan 0.000 0.459 255 Q N 0.782 120.749 119.800 0.277 0.000 2.436 255 Q HA -0.116 4.224 4.340 -0.000 0.000 0.209 255 Q C 1.395 177.524 176.000 0.215 0.000 0.965 255 Q CA 1.107 57.053 55.803 0.239 0.000 0.910 255 Q CB -0.103 28.735 28.738 0.166 0.000 0.980 255 Q HN 0.289 nan 8.270 nan 0.000 0.491 256 R N -0.678 119.955 120.500 0.221 0.000 2.236 256 R HA 0.077 4.417 4.340 -0.000 0.000 0.208 256 R C -0.013 176.300 176.300 0.021 0.000 1.036 256 R CA 0.373 56.513 56.100 0.067 0.000 1.001 256 R CB 0.101 30.365 30.300 -0.060 0.000 0.896 256 R HN 0.193 nan 8.270 nan 0.000 0.464 257 Y N 0.485 120.899 120.300 0.190 0.000 2.342 257 Y HA 0.218 4.768 4.550 -0.000 0.000 0.334 257 Y C 0.476 176.635 175.900 0.432 0.000 1.067 257 Y CA -0.606 57.675 58.100 0.302 0.000 1.128 257 Y CB 1.862 40.452 38.460 0.216 0.000 1.200 257 Y HN -0.117 nan 8.280 nan 0.000 0.464 258 T N -0.752 114.156 114.554 0.590 0.000 2.893 258 T HA 0.446 4.796 4.350 -0.000 0.000 0.293 258 T C -1.061 173.646 174.700 0.012 0.000 1.027 258 T CA -0.864 61.391 62.100 0.258 0.000 0.988 258 T CB 1.061 69.977 68.868 0.080 0.000 1.043 258 T HN 0.768 nan 8.240 nan 0.000 0.461 259 c N 4.269 122.520 118.600 -0.581 0.000 2.319 259 c HA 0.589 5.159 4.570 -0.000 0.000 0.335 259 c C -0.279 173.446 174.090 -0.608 0.000 1.274 259 c CA -0.352 55.420 56.329 -0.929 0.000 1.806 259 c CB -0.857 40.847 42.510 -1.343 0.000 2.329 259 c HN 0.993 nan 8.230 nan 0.000 0.524 260 H N 4.198 123.086 119.070 -0.303 0.000 2.466 260 H HA 0.546 5.102 4.556 -0.000 0.000 0.338 260 H C -0.828 174.402 175.328 -0.164 0.000 1.091 260 H CA -0.389 55.558 56.048 -0.167 0.000 1.207 260 H CB 1.876 31.578 29.762 -0.100 0.000 1.466 260 H HN 0.505 nan 8.280 nan 0.000 0.493 261 V N 3.991 123.875 119.914 -0.051 0.000 2.444 261 V HA 0.212 4.332 4.120 -0.000 0.000 0.294 261 V C -0.361 175.712 176.094 -0.036 0.000 1.022 261 V CA -0.756 61.500 62.300 -0.073 0.000 0.850 261 V CB 1.873 33.636 31.823 -0.100 0.000 0.992 261 V HN 0.737 nan 8.190 nan 0.000 0.426 262 Q N 3.219 122.994 119.800 -0.040 0.000 2.330 262 Q HA 0.694 5.034 4.340 -0.000 0.000 0.269 262 Q C -1.223 174.772 176.000 -0.008 0.000 1.022 262 Q CA -0.637 55.153 55.803 -0.021 0.000 0.796 262 Q CB 2.662 31.381 28.738 -0.033 0.000 1.271 262 Q HN 0.882 nan 8.270 nan 0.000 0.450 263 H N -0.007 119.003 119.070 -0.100 0.000 3.085 263 H HA 0.074 4.630 4.556 -0.000 0.000 0.356 263 H C 0.043 175.341 175.328 -0.050 0.000 1.178 263 H CA -0.358 55.625 56.048 -0.108 0.000 1.214 263 H CB 1.645 31.310 29.762 -0.161 0.000 1.881 263 H HN 0.733 nan 8.280 nan 0.000 0.538 264 E N 2.310 122.195 120.200 -0.525 0.000 2.187 264 E HA -0.155 4.195 4.350 -0.000 0.000 0.199 264 E C 1.408 177.999 176.600 -0.016 0.000 1.004 264 E CA 1.582 57.828 56.400 -0.257 0.000 0.813 264 E CB -0.205 29.293 29.700 -0.337 0.000 0.736 264 E HN 0.795 nan 8.360 nan 0.000 0.468 265 G N -0.030 108.910 108.800 0.235 0.000 2.880 265 G HA2 0.081 4.041 3.960 -0.000 0.000 0.209 265 G HA3 0.081 4.041 3.960 -0.000 0.000 0.209 265 G C 0.490 175.503 174.900 0.189 0.000 1.157 265 G CA -0.323 44.951 45.100 0.291 0.000 0.779 265 G HN 0.035 nan 8.290 nan 0.000 0.539 266 L N 1.411 122.731 121.223 0.162 0.000 2.305 266 L HA 0.253 4.593 4.340 -0.000 0.000 0.281 266 L C -0.781 176.124 176.870 0.058 0.000 1.085 266 L CA -1.734 53.160 54.840 0.090 0.000 0.813 266 L CB 1.764 43.864 42.059 0.070 0.000 1.157 266 L HN -0.040 nan 8.230 nan 0.000 0.436 267 P HA -0.077 nan 4.420 nan 0.000 0.217 267 P C -0.392 176.921 177.300 0.023 0.000 1.150 267 P CA 1.314 64.433 63.100 0.032 0.000 0.832 267 P CB 0.322 32.039 31.700 0.029 0.000 0.787 268 K N -0.386 120.027 120.400 0.022 0.000 2.469 268 K HA 0.440 4.760 4.320 -0.000 0.000 0.254 268 K C -2.790 173.819 176.600 0.016 0.000 0.939 268 K CA -2.416 53.880 56.287 0.016 0.000 0.812 268 K CB 1.654 34.162 32.500 0.014 0.000 1.301 268 K HN -0.150 nan 8.250 nan 0.000 0.433 269 P HA 0.024 nan 4.420 nan 0.000 0.267 269 P C -0.745 176.560 177.300 0.008 0.000 1.200 269 P CA 0.009 63.119 63.100 0.017 0.000 0.772 269 P CB 0.523 32.241 31.700 0.030 0.000 0.855 270 L N 1.992 123.207 121.223 -0.014 0.000 2.357 270 L HA 0.407 4.747 4.340 -0.000 0.000 0.273 270 L C 0.786 177.588 176.870 -0.112 0.000 1.080 270 L CA -0.153 54.658 54.840 -0.048 0.000 0.803 270 L CB 0.944 42.971 42.059 -0.054 0.000 1.174 270 L HN 0.295 nan 8.230 nan 0.000 0.443 271 T N 3.751 118.215 114.554 -0.150 0.000 2.815 271 T HA 0.628 4.977 4.350 -0.000 0.000 0.289 271 T C -0.608 173.958 174.700 -0.224 0.000 1.000 271 T CA -0.438 61.472 62.100 -0.316 0.000 0.958 271 T CB 0.973 69.707 68.868 -0.224 0.000 0.944 271 T HN 0.091 nan 8.240 nan 0.000 0.442 272 L N 2.996 124.058 121.223 -0.269 0.000 2.346 272 L HA 0.713 5.053 4.340 -0.000 0.000 0.274 272 L C 0.154 176.991 176.870 -0.055 0.000 1.007 272 L CA -0.664 54.096 54.840 -0.134 0.000 0.818 272 L CB 1.650 43.632 42.059 -0.129 0.000 1.284 272 L HN 0.434 nan 8.230 nan 0.000 0.424 273 R N 1.505 122.039 120.500 0.057 0.000 2.604 273 R HA 0.225 4.565 4.340 -0.000 0.000 0.281 273 R C -1.502 174.940 176.300 0.236 0.000 1.020 273 R CA -0.656 55.554 56.100 0.185 0.000 0.899 273 R CB 1.639 32.020 30.300 0.134 0.000 1.205 273 R HN 0.751 nan 8.270 nan 0.000 0.450 274 W N 6.466 127.882 121.300 0.193 0.000 2.598 274 W HA 0.066 4.726 4.660 -0.000 0.000 0.396 274 W C -0.575 176.013 176.519 0.114 0.000 1.142 274 W CA 1.035 58.478 57.345 0.162 0.000 1.568 274 W CB -0.073 29.510 29.460 0.205 0.000 1.637 274 W HN 0.780 nan 8.180 nan 0.000 0.417 275 E N 0.000 120.146 120.200 -0.090 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.371 56.400 -0.047 0.000 0.976 275 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440