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 3g6a_1_L DATA FIRST_RESID 1 DATA SEQUENCE SYELTQPPSV SVAPGQTARI ScSGDNIGGT FVSWYQQKPG QAPVLVIYDD DATA SEQUENCE NDRPSGIPER FSGSNSGNTA TLTISGTQAE DEADYYcGTW DMVTNNVFGG DATA SEQUENCE GTKLTVLGQP KAAPSVTLFP PSSEELQANK ATLVcLISDF YPGAVTVAWK DATA SEQUENCE ADSSPVKAGV ETTTPSKQSN NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE STVEKTVAPT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.645 174.600 0.074 0.000 1.055 1 S CA 0.000 58.258 58.200 0.096 0.000 1.107 1 S CB 0.000 63.294 63.200 0.157 0.000 0.593 2 Y N 4.016 124.281 120.300 -0.058 0.000 2.700 2 Y HA 0.463 5.013 4.550 -0.001 0.000 0.333 2 Y C -0.665 175.212 175.900 -0.039 0.000 1.036 2 Y CA -0.673 57.391 58.100 -0.060 0.000 1.287 2 Y CB 0.099 38.500 38.460 -0.098 0.000 1.132 2 Y HN 0.282 nan 8.280 nan 0.000 0.510 3 E N 3.138 123.265 120.200 -0.122 0.000 2.249 3 E HA 0.515 4.865 4.350 -0.001 0.000 0.280 3 E C -1.220 175.293 176.600 -0.146 0.000 1.016 3 E CA -0.480 55.872 56.400 -0.080 0.000 0.830 3 E CB 1.412 31.078 29.700 -0.058 0.000 1.081 3 E HN 0.453 nan 8.360 nan 0.000 0.395 4 L N 2.419 123.621 121.223 -0.034 0.000 2.329 4 L HA 0.584 4.923 4.340 -0.001 0.000 0.279 4 L C -0.214 176.666 176.870 0.016 0.000 1.014 4 L CA -0.867 53.959 54.840 -0.023 0.000 0.814 4 L CB 1.873 43.953 42.059 0.036 0.000 1.257 4 L HN 0.730 nan 8.230 nan 0.000 0.424 5 T N -0.258 114.301 114.554 0.009 0.000 2.841 5 T HA 0.598 4.948 4.350 -0.001 0.000 0.285 5 T C -0.626 174.109 174.700 0.059 0.000 0.991 5 T CA -0.831 61.289 62.100 0.032 0.000 0.966 5 T CB 1.718 70.593 68.868 0.011 0.000 0.962 5 T HN 0.576 nan 8.240 nan 0.000 0.438 6 Q N 2.520 122.367 119.800 0.078 0.000 2.387 6 Q HA 0.553 4.893 4.340 -0.001 0.000 0.273 6 Q C -2.560 173.484 176.000 0.073 0.000 1.089 6 Q CA -2.515 53.349 55.803 0.103 0.000 0.824 6 Q CB 2.154 30.975 28.738 0.138 0.000 1.367 6 Q HN 0.560 nan 8.270 nan 0.000 0.443 7 P HA 0.099 nan 4.420 nan 0.000 0.271 7 P C -2.354 174.971 177.300 0.041 0.000 1.216 7 P CA -1.286 61.841 63.100 0.045 0.000 0.771 7 P CB 0.730 32.453 31.700 0.037 0.000 0.864 8 P HA -0.120 nan 4.420 nan 0.000 0.217 8 P C 0.196 177.507 177.300 0.018 0.000 1.148 8 P CA 1.553 64.665 63.100 0.020 0.000 0.828 8 P CB 0.078 31.786 31.700 0.013 0.000 0.783 9 S N -2.828 112.882 115.700 0.016 0.000 2.537 9 S HA 0.597 5.067 4.470 -0.001 0.000 0.270 9 S C -1.181 173.426 174.600 0.011 0.000 1.142 9 S CA -0.815 57.393 58.200 0.013 0.000 0.870 9 S CB 1.795 64.991 63.200 -0.007 0.000 1.112 9 S HN -0.224 nan 8.310 nan 0.000 0.466 10 V N 1.443 121.367 119.914 0.015 0.000 2.808 10 V HA 0.737 4.857 4.120 -0.001 0.000 0.308 10 V C -0.532 175.565 176.094 0.005 0.000 1.099 10 V CA -0.535 61.766 62.300 0.002 0.000 0.920 10 V CB 2.289 34.106 31.823 -0.010 0.000 1.014 10 V HN 1.016 nan 8.190 nan 0.000 0.425 11 S N 2.348 118.046 115.700 -0.004 0.000 2.513 11 S HA 0.876 5.346 4.470 -0.001 0.000 0.299 11 S C -0.589 174.007 174.600 -0.007 0.000 1.087 11 S CA -0.662 57.540 58.200 0.004 0.000 1.012 11 S CB 1.971 65.174 63.200 0.004 0.000 1.044 11 S HN 0.954 nan 8.310 nan 0.000 0.485 12 V N -0.171 119.742 119.914 -0.001 0.000 2.925 12 V HA 0.980 5.100 4.120 -0.001 0.000 0.311 12 V C -0.033 176.061 176.094 0.001 0.000 1.104 12 V CA -1.392 60.900 62.300 -0.013 0.000 0.954 12 V CB 1.128 32.929 31.823 -0.037 0.000 1.022 12 V HN 0.971 nan 8.190 nan 0.000 0.427 13 A N 3.737 126.555 122.820 -0.004 0.000 2.407 13 A HA 0.699 5.019 4.320 -0.001 0.000 0.248 13 A C -2.307 175.273 177.584 -0.007 0.000 1.082 13 A CA -1.264 50.774 52.037 0.001 0.000 0.785 13 A CB -0.548 18.450 19.000 -0.002 0.000 1.020 13 A HN 0.829 nan 8.150 nan 0.000 0.489 14 P HA 0.144 nan 4.420 nan 0.000 0.261 14 P C 1.114 178.402 177.300 -0.019 0.000 1.173 14 P CA 2.171 65.267 63.100 -0.007 0.000 0.760 14 P CB 0.436 32.137 31.700 0.001 0.000 0.783 15 G N 1.497 110.278 108.800 -0.032 0.000 2.234 15 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.260 15 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.260 15 G C 0.281 175.154 174.900 -0.046 0.000 0.987 15 G CA -0.169 44.907 45.100 -0.038 0.000 0.625 15 G HN 0.572 nan 8.290 nan 0.000 0.532 16 Q N 0.780 120.553 119.800 -0.045 0.000 2.382 16 Q HA 0.495 4.834 4.340 -0.001 0.000 0.229 16 Q C 0.750 176.705 176.000 -0.075 0.000 1.006 16 Q CA 0.522 56.294 55.803 -0.051 0.000 0.916 16 Q CB 0.690 29.403 28.738 -0.041 0.000 1.235 16 Q HN 0.506 nan 8.270 nan 0.000 0.512 17 T N -1.946 112.559 114.554 -0.080 0.000 2.799 17 T HA 0.644 4.993 4.350 -0.001 0.000 0.286 17 T C -0.402 174.229 174.700 -0.115 0.000 0.973 17 T CA -0.888 61.147 62.100 -0.109 0.000 1.035 17 T CB 1.207 70.013 68.868 -0.104 0.000 0.932 17 T HN 0.561 nan 8.240 nan 0.000 0.469 18 A N 4.292 127.020 122.820 -0.153 0.000 2.310 18 A HA 0.745 5.065 4.320 -0.001 0.000 0.299 18 A C 0.239 177.710 177.584 -0.188 0.000 1.147 18 A CA -1.020 50.921 52.037 -0.161 0.000 0.818 18 A CB 0.588 19.472 19.000 -0.193 0.000 1.096 18 A HN 0.917 nan 8.150 nan 0.000 0.495 19 R N 1.510 121.916 120.500 -0.157 0.000 2.532 19 R HA 0.563 4.903 4.340 -0.001 0.000 0.297 19 R C -1.608 174.606 176.300 -0.145 0.000 0.984 19 R CA -0.341 55.660 56.100 -0.164 0.000 0.884 19 R CB 1.869 32.103 30.300 -0.110 0.000 1.182 19 R HN 0.670 nan 8.270 nan 0.000 0.442 20 I N 2.093 122.543 120.570 -0.201 0.000 2.418 20 I HA 0.232 4.402 4.170 -0.001 0.000 0.287 20 I C 0.249 176.369 176.117 0.006 0.000 1.008 20 I CA -0.550 60.687 61.300 -0.105 0.000 1.104 20 I CB 2.084 39.985 38.000 -0.164 0.000 1.264 20 I HN 0.628 nan 8.210 nan 0.000 0.438 21 S N 4.908 120.685 115.700 0.129 0.000 2.651 21 S HA 0.693 5.162 4.470 -0.001 0.000 0.291 21 S C -0.677 174.113 174.600 0.318 0.000 1.141 21 S CA -0.668 57.659 58.200 0.212 0.000 1.027 21 S CB 2.080 65.345 63.200 0.108 0.000 1.043 21 S HN 0.765 nan 8.310 nan 0.000 0.530 22 c N 2.126 120.906 118.600 0.300 0.000 2.516 22 c HA 0.774 5.343 4.570 -0.001 0.000 0.338 22 c C -0.682 173.468 174.090 0.100 0.000 1.132 22 c CA -0.182 56.260 56.329 0.188 0.000 1.310 22 c CB 0.389 42.952 42.510 0.089 0.000 1.898 22 c HN 0.929 nan 8.230 nan 0.000 0.452 23 S N 3.262 118.990 115.700 0.047 0.000 2.482 23 S HA 0.961 5.431 4.470 -0.001 0.000 0.303 23 S C -0.042 174.525 174.600 -0.055 0.000 1.091 23 S CA -0.303 57.902 58.200 0.007 0.000 1.057 23 S CB 1.767 64.969 63.200 0.003 0.000 1.031 23 S HN 1.336 nan 8.310 nan 0.000 0.485 24 G N 0.717 109.463 108.800 -0.090 0.000 2.698 24 G HA2 0.449 4.408 3.960 -0.001 0.000 0.293 24 G HA3 0.449 4.408 3.960 -0.001 0.000 0.293 24 G C -1.854 172.924 174.900 -0.203 0.000 1.437 24 G CA -0.741 44.215 45.100 -0.241 0.000 0.852 24 G HN 0.520 nan 8.290 nan 0.000 0.499 25 D N 0.613 120.833 120.400 -0.301 0.000 2.368 25 D HA 0.081 4.720 4.640 -0.001 0.000 0.268 25 D C 0.990 177.278 176.300 -0.021 0.000 1.298 25 D CA 0.700 54.610 54.000 -0.149 0.000 0.938 25 D CB 0.098 40.804 40.800 -0.157 0.000 1.101 25 D HN 0.527 nan 8.370 nan 0.000 0.509 26 N N 3.532 122.241 118.700 0.015 0.000 2.667 26 N HA -0.257 4.483 4.740 -0.001 0.000 0.263 26 N C 0.597 176.176 175.510 0.115 0.000 1.038 26 N CA 0.451 53.533 53.050 0.054 0.000 0.749 26 N CB -1.330 37.189 38.487 0.054 0.000 0.892 26 N HN 0.679 nan 8.380 nan 0.000 0.546 27 I N -0.739 119.888 120.570 0.095 0.000 2.928 27 I HA 0.036 4.206 4.170 -0.001 0.000 0.266 27 I C 1.966 178.116 176.117 0.055 0.000 1.234 27 I CA 1.071 62.452 61.300 0.136 0.000 1.483 27 I CB -0.271 37.784 38.000 0.091 0.000 1.097 27 I HN 0.493 nan 8.210 nan 0.000 0.455 28 G N 0.178 108.992 108.800 0.023 0.000 2.498 28 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.219 28 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.219 28 G C 1.387 176.243 174.900 -0.074 0.000 1.119 28 G CA 0.598 45.685 45.100 -0.022 0.000 0.766 28 G HN 0.533 nan 8.290 nan 0.000 0.552 29 G N -0.197 108.574 108.800 -0.048 0.000 3.284 29 G HA2 0.372 4.332 3.960 -0.001 0.000 0.236 29 G HA3 0.372 4.332 3.960 -0.001 0.000 0.236 29 G C 0.679 175.521 174.900 -0.098 0.000 1.158 29 G CA 0.685 45.737 45.100 -0.080 0.000 0.774 29 G HN 0.589 nan 8.290 nan 0.000 0.545 30 T N -2.624 111.873 114.554 -0.096 0.000 2.938 30 T HA 0.685 5.035 4.350 -0.001 0.000 0.285 30 T C -0.690 173.908 174.700 -0.170 0.000 1.028 30 T CA -0.919 61.168 62.100 -0.022 0.000 1.005 30 T CB 1.642 70.519 68.868 0.015 0.000 1.157 30 T HN -0.081 nan 8.240 nan 0.000 0.550 31 F N 0.961 120.954 119.950 0.072 0.000 2.361 31 F HA 0.509 5.036 4.527 -0.001 0.000 0.364 31 F C 0.103 175.940 175.800 0.062 0.000 1.120 31 F CA -0.956 57.090 58.000 0.077 0.000 1.102 31 F CB 1.203 40.261 39.000 0.098 0.000 1.183 31 F HN 0.272 nan 8.300 nan 0.000 0.476 32 V N 3.053 123.049 119.914 0.137 0.000 2.546 32 V HA 0.344 4.463 4.120 -0.001 0.000 0.284 32 V C 0.129 176.252 176.094 0.048 0.000 1.050 32 V CA -0.208 62.116 62.300 0.040 0.000 0.981 32 V CB 1.484 33.302 31.823 -0.008 0.000 0.990 32 V HN 0.755 nan 8.190 nan 0.000 0.474 33 S N 2.854 118.527 115.700 -0.046 0.000 2.568 33 S HA 0.699 5.169 4.470 -0.001 0.000 0.302 33 S C -1.366 173.035 174.600 -0.332 0.000 1.082 33 S CA -0.510 57.643 58.200 -0.078 0.000 1.009 33 S CB 1.382 64.565 63.200 -0.027 0.000 1.069 33 S HN 0.633 nan 8.310 nan 0.000 0.500 34 W N 1.302 122.438 121.300 -0.273 0.000 2.819 34 W HA 0.619 5.279 4.660 -0.001 0.000 0.337 34 W C -1.429 174.856 176.519 -0.390 0.000 1.077 34 W CA -0.516 56.741 57.345 -0.147 0.000 1.226 34 W CB 0.996 30.486 29.460 0.050 0.000 1.419 34 W HN 0.538 nan 8.180 nan 0.000 0.502 35 Y N 1.258 121.864 120.300 0.511 0.000 2.425 35 Y HA 0.361 4.911 4.550 -0.000 0.000 0.344 35 Y C -0.108 175.977 175.900 0.308 0.000 0.969 35 Y CA -1.361 56.936 58.100 0.330 0.000 1.052 35 Y CB 2.144 40.755 38.460 0.251 0.000 1.215 35 Y HN 0.302 nan 8.280 nan 0.000 0.451 36 Q N 3.228 123.173 119.800 0.241 0.000 2.293 36 Q HA 0.393 4.733 4.340 -0.001 0.000 0.261 36 Q C -1.450 174.536 176.000 -0.024 0.000 0.960 36 Q CA -0.798 54.948 55.803 -0.096 0.000 0.882 36 Q CB 1.756 30.403 28.738 -0.152 0.000 1.275 36 Q HN 0.820 nan 8.270 nan 0.000 0.445 37 Q N 3.763 123.525 119.800 -0.063 0.000 2.309 37 Q HA 0.350 4.689 4.340 -0.001 0.000 0.270 37 Q C -1.445 174.540 176.000 -0.025 0.000 1.023 37 Q CA -0.539 55.274 55.803 0.017 0.000 0.758 37 Q CB 1.511 30.328 28.738 0.130 0.000 1.247 37 Q HN 0.535 nan 8.270 nan 0.000 0.455 38 K N 3.704 124.096 120.400 -0.014 0.000 2.118 38 K HA 0.422 4.742 4.320 -0.001 0.000 0.264 38 K C -2.449 174.163 176.600 0.019 0.000 1.000 38 K CA -1.867 54.422 56.287 0.003 0.000 0.929 38 K CB 0.742 33.248 32.500 0.010 0.000 1.021 38 K HN 0.416 nan 8.250 nan 0.000 0.463 39 P HA -0.108 nan 4.420 nan 0.000 0.261 39 P C 0.429 177.739 177.300 0.016 0.000 1.173 39 P CA 1.076 64.194 63.100 0.030 0.000 0.760 39 P CB 0.297 32.016 31.700 0.031 0.000 0.783 40 G N 1.767 110.575 108.800 0.013 0.000 2.166 40 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.260 40 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.260 40 G C 0.003 174.902 174.900 -0.002 0.000 0.986 40 G CA 0.066 45.168 45.100 0.003 0.000 0.683 40 G HN 0.597 nan 8.290 nan 0.000 0.527 41 Q N -0.713 119.087 119.800 -0.000 0.000 2.399 41 Q HA 0.737 5.077 4.340 -0.001 0.000 0.276 41 Q C 0.325 176.317 176.000 -0.014 0.000 1.098 41 Q CA -0.447 55.353 55.803 -0.005 0.000 0.827 41 Q CB 1.943 30.682 28.738 0.002 0.000 1.386 41 Q HN 0.705 nan 8.270 nan 0.000 0.443 42 A N 1.946 124.754 122.820 -0.021 0.000 2.425 42 A HA 0.392 4.712 4.320 -0.001 0.000 0.242 42 A C -2.212 175.357 177.584 -0.025 0.000 1.077 42 A CA -0.835 51.179 52.037 -0.037 0.000 0.781 42 A CB -0.532 18.449 19.000 -0.032 0.000 1.020 42 A HN 0.383 nan 8.150 nan 0.000 0.494 43 P HA 0.312 nan 4.420 nan 0.000 0.269 43 P C -0.932 176.414 177.300 0.077 0.000 1.215 43 P CA -0.071 63.034 63.100 0.009 0.000 0.780 43 P CB 0.590 32.226 31.700 -0.106 0.000 0.898 44 V N 3.248 123.249 119.914 0.145 0.000 2.588 44 V HA 0.238 4.358 4.120 -0.001 0.000 0.304 44 V C -0.041 176.177 176.094 0.205 0.000 1.042 44 V CA -0.908 61.470 62.300 0.131 0.000 0.877 44 V CB 1.796 33.648 31.823 0.048 0.000 0.996 44 V HN 0.397 nan 8.190 nan 0.000 0.425 45 L N 5.982 127.325 121.223 0.200 0.000 2.410 45 L HA 0.305 4.645 4.340 -0.001 0.000 0.273 45 L C 0.906 177.776 176.870 -0.000 0.000 1.152 45 L CA 0.745 55.636 54.840 0.085 0.000 0.855 45 L CB 1.404 43.516 42.059 0.088 0.000 1.129 45 L HN 0.641 nan 8.230 nan 0.000 0.463 46 V N 3.220 123.112 119.914 -0.036 0.000 3.570 46 V HA 0.469 4.589 4.120 -0.001 0.000 0.257 46 V C 0.435 176.535 176.094 0.011 0.000 1.272 46 V CA 0.016 62.246 62.300 -0.118 0.000 1.079 46 V CB 0.416 32.005 31.823 -0.390 0.000 0.829 46 V HN 0.546 nan 8.190 nan 0.000 0.454 47 I N 1.704 122.346 120.570 0.121 0.000 2.692 47 I HA 0.557 4.726 4.170 -0.001 0.000 0.293 47 I C -1.152 175.113 176.117 0.246 0.000 1.200 47 I CA -0.741 60.667 61.300 0.180 0.000 1.036 47 I CB 2.095 40.233 38.000 0.229 0.000 1.258 47 I HN 0.465 nan 8.210 nan 0.000 0.421 48 Y N 1.913 122.262 120.300 0.081 0.000 2.605 48 Y HA 0.636 5.186 4.550 -0.001 0.000 0.343 48 Y C -0.158 175.819 175.900 0.129 0.000 1.036 48 Y CA -1.508 56.640 58.100 0.080 0.000 1.065 48 Y CB 0.812 39.302 38.460 0.050 0.000 1.288 48 Y HN 0.557 nan 8.280 nan 0.000 0.481 49 D N 2.484 123.030 120.400 0.243 0.000 2.697 49 D HA -0.194 4.445 4.640 -0.001 0.000 0.238 49 D C -0.052 176.320 176.300 0.121 0.000 1.152 49 D CA 1.760 55.911 54.000 0.253 0.000 0.666 49 D CB -0.954 39.990 40.800 0.240 0.000 1.037 49 D HN 0.829 nan 8.370 nan 0.000 0.423 50 D N -1.439 119.038 120.400 0.128 0.000 3.164 50 D HA -0.265 4.375 4.640 -0.001 0.000 0.194 50 D C 0.969 177.333 176.300 0.106 0.000 1.437 50 D CA 2.241 56.309 54.000 0.113 0.000 2.125 50 D CB -1.215 39.608 40.800 0.038 0.000 1.321 50 D HN 0.598 nan 8.370 nan 0.000 0.465 51 N N 0.141 118.847 118.700 0.010 0.000 2.039 51 N HA 0.053 4.793 4.740 -0.001 0.000 0.228 51 N C -0.965 174.486 175.510 -0.098 0.000 1.369 51 N CA -0.044 52.996 53.050 -0.017 0.000 0.806 51 N CB 0.427 38.910 38.487 -0.008 0.000 1.190 51 N HN 0.063 nan 8.380 nan 0.000 0.506 52 D N 1.309 121.551 120.400 -0.264 0.000 2.264 52 D HA 0.194 4.833 4.640 -0.001 0.000 0.249 52 D C -0.381 175.727 176.300 -0.320 0.000 1.070 52 D CA -0.076 53.670 54.000 -0.423 0.000 0.912 52 D CB 2.084 42.346 40.800 -0.896 0.000 1.193 52 D HN 0.162 nan 8.370 nan 0.000 0.427 53 R N 1.991 122.442 120.500 -0.082 0.000 2.393 53 R HA 0.408 4.747 4.340 -0.001 0.000 0.315 53 R C -2.563 173.870 176.300 0.221 0.000 0.952 53 R CA -1.505 54.648 56.100 0.088 0.000 0.842 53 R CB 1.136 31.479 30.300 0.073 0.000 1.163 53 R HN 0.107 nan 8.270 nan 0.000 0.450 54 P HA -0.010 nan 4.420 nan 0.000 0.268 54 P C -0.773 176.598 177.300 0.118 0.000 1.208 54 P CA -0.178 63.046 63.100 0.207 0.000 0.777 54 P CB 0.796 32.562 31.700 0.110 0.000 0.875 55 S N 0.474 116.227 115.700 0.087 0.000 2.564 55 S HA 0.455 4.925 4.470 -0.001 0.000 0.278 55 S C 1.218 175.848 174.600 0.050 0.000 1.333 55 S CA 0.306 58.544 58.200 0.064 0.000 1.048 55 S CB 0.258 63.489 63.200 0.052 0.000 0.900 55 S HN 0.974 nan 8.310 nan 0.000 0.505 56 G N 1.725 110.555 108.800 0.049 0.000 2.254 56 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.225 56 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.225 56 G C -0.020 174.909 174.900 0.048 0.000 1.003 56 G CA -0.075 45.051 45.100 0.043 0.000 0.622 56 G HN 0.697 nan 8.290 nan 0.000 0.507 57 I N 3.070 123.670 120.570 0.050 0.000 2.352 57 I HA 0.322 4.491 4.170 -0.001 0.000 0.290 57 I C -1.777 174.419 176.117 0.132 0.000 1.036 57 I CA -2.922 58.405 61.300 0.045 0.000 1.336 57 I CB 0.436 38.424 38.000 -0.019 0.000 1.407 57 I HN -0.100 nan 8.210 nan 0.000 0.497 58 P HA -0.017 nan 4.420 nan 0.000 0.264 58 P C 0.795 178.232 177.300 0.228 0.000 1.179 58 P CA 0.145 63.377 63.100 0.220 0.000 0.763 58 P CB 0.572 32.443 31.700 0.285 0.000 0.806 59 E N 2.187 122.462 120.200 0.124 0.000 2.333 59 E HA -0.228 4.122 4.350 -0.001 0.000 0.198 59 E C 1.775 178.405 176.600 0.051 0.000 1.007 59 E CA 0.616 57.067 56.400 0.086 0.000 0.845 59 E CB -0.055 29.672 29.700 0.045 0.000 0.766 59 E HN 0.498 nan 8.360 nan 0.000 0.507 60 R N 0.298 120.804 120.500 0.011 0.000 2.189 60 R HA -0.062 4.277 4.340 -0.001 0.000 0.223 60 R C 0.371 176.543 176.300 -0.214 0.000 1.092 60 R CA 0.529 56.549 56.100 -0.133 0.000 0.989 60 R CB -0.439 29.721 30.300 -0.234 0.000 0.876 60 R HN -0.076 nan 8.270 nan 0.000 0.457 61 F N 2.554 122.480 119.950 -0.040 0.000 2.472 61 F HA 0.164 4.690 4.527 -0.001 0.000 0.364 61 F C 0.688 176.441 175.800 -0.079 0.000 1.090 61 F CA 0.033 57.990 58.000 -0.070 0.000 1.188 61 F CB 1.159 40.143 39.000 -0.028 0.000 1.105 61 F HN 0.130 nan 8.300 nan 0.000 0.536 62 S N 2.153 117.867 115.700 0.024 0.000 2.627 62 S HA 0.958 5.428 4.470 -0.001 0.000 0.283 62 S C -0.575 173.978 174.600 -0.078 0.000 1.127 62 S CA -0.633 57.559 58.200 -0.014 0.000 0.863 62 S CB 1.946 65.124 63.200 -0.036 0.000 1.121 62 S HN 0.846 nan 8.310 nan 0.000 0.479 63 G N -0.244 108.531 108.800 -0.041 0.000 2.605 63 G HA2 0.728 4.687 3.960 -0.001 0.000 0.296 63 G HA3 0.728 4.687 3.960 -0.001 0.000 0.296 63 G C -1.256 173.657 174.900 0.023 0.000 1.304 63 G CA -0.706 44.377 45.100 -0.029 0.000 0.941 63 G HN 1.079 nan 8.290 nan 0.000 0.475 64 S N -0.737 115.008 115.700 0.075 0.000 2.550 64 S HA 0.678 5.147 4.470 -0.001 0.000 0.270 64 S C -1.471 173.200 174.600 0.118 0.000 1.145 64 S CA -0.900 57.341 58.200 0.067 0.000 0.852 64 S CB 1.785 65.003 63.200 0.029 0.000 1.119 64 S HN 0.830 nan 8.310 nan 0.000 0.465 65 N N 1.810 120.553 118.700 0.071 0.000 2.616 65 N HA 0.423 5.163 4.740 -0.001 0.000 0.281 65 N C -2.011 173.510 175.510 0.020 0.000 1.145 65 N CA -0.171 52.918 53.050 0.065 0.000 0.919 65 N CB 1.361 39.883 38.487 0.058 0.000 1.509 65 N HN 0.439 nan 8.380 nan 0.000 0.537 66 S N 1.053 116.767 115.700 0.023 0.000 2.536 66 S HA 0.764 5.233 4.470 -0.001 0.000 0.271 66 S C 0.415 175.022 174.600 0.011 0.000 1.134 66 S CA 0.194 58.398 58.200 0.007 0.000 0.897 66 S CB 1.689 64.892 63.200 0.005 0.000 1.094 66 S HN 1.024 nan 8.310 nan 0.000 0.473 67 G N 3.555 112.358 108.800 0.004 0.000 2.591 67 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.298 67 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.298 67 G C 0.195 175.102 174.900 0.011 0.000 1.195 67 G CA 0.505 45.609 45.100 0.006 0.000 0.989 67 G HN 0.663 nan 8.290 nan 0.000 0.551 68 N N 1.631 120.335 118.700 0.007 0.000 2.322 68 N HA 0.220 4.959 4.740 -0.001 0.000 0.194 68 N C 0.047 175.565 175.510 0.014 0.000 1.126 68 N CA 1.119 54.170 53.050 0.001 0.000 0.845 68 N CB 0.606 39.084 38.487 -0.014 0.000 0.976 68 N HN 0.520 nan 8.380 nan 0.000 0.475 69 T N 0.218 114.792 114.554 0.033 0.000 2.921 69 T HA 0.638 4.988 4.350 -0.001 0.000 0.297 69 T C -0.754 174.002 174.700 0.093 0.000 1.013 69 T CA -0.660 61.476 62.100 0.060 0.000 0.990 69 T CB 2.390 71.288 68.868 0.051 0.000 1.023 69 T HN 0.068 nan 8.240 nan 0.000 0.447 70 A N 2.483 125.395 122.820 0.153 0.000 2.340 70 A HA 0.899 5.218 4.320 -0.001 0.000 0.331 70 A C -0.210 177.603 177.584 0.381 0.000 1.140 70 A CA -0.687 51.499 52.037 0.248 0.000 0.801 70 A CB 1.161 20.318 19.000 0.261 0.000 1.234 70 A HN 0.696 nan 8.150 nan 0.000 0.469 71 T N 1.659 116.404 114.554 0.319 0.000 2.916 71 T HA 0.489 4.839 4.350 -0.001 0.000 0.298 71 T C -1.189 173.402 174.700 -0.180 0.000 1.031 71 T CA -0.287 61.887 62.100 0.122 0.000 0.993 71 T CB 1.256 70.136 68.868 0.020 0.000 1.045 71 T HN 0.615 nan 8.240 nan 0.000 0.454 72 L N 3.303 124.085 121.223 -0.736 0.000 2.272 72 L HA 0.655 4.995 4.340 -0.001 0.000 0.289 72 L C -0.367 176.177 176.870 -0.543 0.000 1.032 72 L CA 0.231 54.471 54.840 -1.000 0.000 0.810 72 L CB 1.112 42.093 42.059 -1.796 0.000 1.205 72 L HN 0.641 nan 8.230 nan 0.000 0.422 73 T N 6.502 120.839 114.554 -0.362 0.000 2.797 73 T HA 0.619 4.968 4.350 -0.001 0.000 0.279 73 T C -0.237 174.286 174.700 -0.294 0.000 0.991 73 T CA -0.166 61.770 62.100 -0.274 0.000 0.979 73 T CB 0.926 69.684 68.868 -0.183 0.000 0.943 73 T HN 0.419 nan 8.240 nan 0.000 0.444 74 I N 3.085 123.450 120.570 -0.341 0.000 2.382 74 I HA 0.365 4.535 4.170 -0.001 0.000 0.286 74 I C 0.581 176.519 176.117 -0.299 0.000 1.002 74 I CA -0.818 60.218 61.300 -0.440 0.000 1.135 74 I CB 1.593 39.248 38.000 -0.574 0.000 1.288 74 I HN 0.622 nan 8.210 nan 0.000 0.448 75 S N 3.435 118.981 115.700 -0.256 0.000 2.646 75 S HA 0.624 5.094 4.470 -0.001 0.000 0.276 75 S C 0.932 175.433 174.600 -0.165 0.000 1.222 75 S CA -0.073 58.024 58.200 -0.171 0.000 1.014 75 S CB 1.581 64.706 63.200 -0.125 0.000 0.991 75 S HN 1.155 nan 8.310 nan 0.000 0.533 76 G N 1.901 110.631 108.800 -0.116 0.000 2.395 76 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.300 76 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.300 76 G C 0.107 174.944 174.900 -0.106 0.000 0.998 76 G CA 0.215 45.260 45.100 -0.093 0.000 1.046 76 G HN 1.079 nan 8.290 nan 0.000 0.513 77 T N -0.025 114.458 114.554 -0.118 0.000 2.905 77 T HA 0.334 4.684 4.350 -0.001 0.000 0.299 77 T C 0.623 175.287 174.700 -0.060 0.000 1.024 77 T CA 1.021 63.050 62.100 -0.119 0.000 1.151 77 T CB 1.206 70.007 68.868 -0.112 0.000 0.987 77 T HN 0.948 nan 8.240 nan 0.000 0.535 78 Q N 2.205 121.979 119.800 -0.043 0.000 2.241 78 Q HA 0.702 5.042 4.340 -0.001 0.000 0.262 78 Q C 1.194 177.214 176.000 0.032 0.000 1.014 78 Q CA -0.378 55.424 55.803 -0.001 0.000 0.885 78 Q CB 0.939 29.681 28.738 0.008 0.000 1.311 78 Q HN 0.508 nan 8.270 nan 0.000 0.461 79 A N 1.558 124.402 122.820 0.040 0.000 1.917 79 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 79 A C 1.799 179.431 177.584 0.079 0.000 1.182 79 A CA 2.008 54.079 52.037 0.057 0.000 0.633 79 A CB -0.856 18.171 19.000 0.045 0.000 0.819 79 A HN 0.960 nan 8.150 nan 0.000 0.448 80 E N -0.537 119.712 120.200 0.082 0.000 2.409 80 E HA -0.155 4.195 4.350 -0.001 0.000 0.198 80 E C 0.472 177.163 176.600 0.152 0.000 1.024 80 E CA 0.708 57.169 56.400 0.102 0.000 0.861 80 E CB -0.042 29.715 29.700 0.096 0.000 0.788 80 E HN 0.528 nan 8.360 nan 0.000 0.521 81 D N 0.698 121.199 120.400 0.168 0.000 2.347 81 D HA -0.067 4.573 4.640 -0.001 0.000 0.213 81 D C 0.139 176.632 176.300 0.320 0.000 0.985 81 D CA 0.323 54.488 54.000 0.276 0.000 0.879 81 D CB -0.082 40.816 40.800 0.162 0.000 0.919 81 D HN 0.199 nan 8.370 nan 0.000 0.526 82 E N 0.482 120.807 120.200 0.209 0.000 2.493 82 E HA 0.244 4.594 4.350 -0.001 0.000 0.255 82 E C -0.511 176.179 176.600 0.149 0.000 0.999 82 E CA -0.139 56.376 56.400 0.191 0.000 0.934 82 E CB 0.248 30.034 29.700 0.144 0.000 0.940 82 E HN 0.150 nan 8.360 nan 0.000 0.473 83 A N 4.392 127.292 122.820 0.133 0.000 2.456 83 A HA 0.275 4.594 4.320 -0.001 0.000 0.294 83 A C -1.650 175.889 177.584 -0.075 0.000 1.057 83 A CA -0.981 51.026 52.037 -0.050 0.000 0.623 83 A CB 0.813 19.645 19.000 -0.280 0.000 1.338 83 A HN 0.563 nan 8.150 nan 0.000 0.464 84 D N 0.201 120.517 120.400 -0.140 0.000 2.255 84 D HA 0.572 5.212 4.640 -0.001 0.000 0.249 84 D C -1.260 174.843 176.300 -0.327 0.000 1.078 84 D CA 1.004 54.914 54.000 -0.150 0.000 0.896 84 D CB 0.598 41.323 40.800 -0.125 0.000 1.194 84 D HN 0.352 nan 8.370 nan 0.000 0.429 85 Y N 0.854 121.123 120.300 -0.051 0.000 2.376 85 Y HA 0.363 4.913 4.550 -0.001 0.000 0.340 85 Y C -0.581 175.334 175.900 0.026 0.000 0.965 85 Y CA -0.871 57.312 58.100 0.139 0.000 1.078 85 Y CB 1.325 39.920 38.460 0.225 0.000 1.193 85 Y HN 0.243 nan 8.280 nan 0.000 0.452 86 Y N 1.851 122.451 120.300 0.499 0.000 2.393 86 Y HA 0.513 5.062 4.550 -0.001 0.000 0.341 86 Y C 0.128 176.241 175.900 0.356 0.000 0.988 86 Y CA -1.327 57.011 58.100 0.395 0.000 1.078 86 Y CB 1.314 39.941 38.460 0.279 0.000 1.203 86 Y HN 0.736 nan 8.280 nan 0.000 0.453 87 c N 0.554 119.224 118.600 0.117 0.000 2.398 87 c HA 1.022 5.592 4.570 -0.001 0.000 0.364 87 c C 0.546 174.655 174.090 0.032 0.000 1.219 87 c CA -0.534 55.491 56.329 -0.507 0.000 2.312 87 c CB 0.454 42.296 42.510 -1.113 0.000 2.428 87 c HN 1.060 nan 8.230 nan 0.000 0.564 88 G N 1.429 110.209 108.800 -0.033 0.000 2.667 88 G HA2 0.797 4.757 3.960 -0.001 0.000 0.298 88 G HA3 0.797 4.757 3.960 -0.001 0.000 0.298 88 G C -0.836 174.028 174.900 -0.060 0.000 1.377 88 G CA 0.009 45.111 45.100 0.003 0.000 0.964 88 G HN 1.350 nan 8.290 nan 0.000 0.493 89 T N -2.192 112.301 114.554 -0.101 0.000 2.865 89 T HA 0.696 5.046 4.350 -0.001 0.000 0.294 89 T C -1.650 173.048 174.700 -0.004 0.000 1.119 89 T CA -0.851 61.246 62.100 -0.005 0.000 1.007 89 T CB 2.263 71.132 68.868 0.001 0.000 1.225 89 T HN 0.795 nan 8.240 nan 0.000 0.515 90 W N 2.312 123.551 121.300 -0.101 0.000 2.632 90 W HA 0.619 5.279 4.660 -0.001 0.000 0.328 90 W C -1.282 175.139 176.519 -0.164 0.000 1.044 90 W CA -0.380 56.888 57.345 -0.127 0.000 1.225 90 W CB 1.226 30.635 29.460 -0.084 0.000 1.396 90 W HN 0.999 nan 8.180 nan 0.000 0.499 91 D N 5.421 124.941 120.400 -1.466 0.000 2.661 91 D HA 0.093 4.733 4.640 -0.001 0.000 0.228 91 D C 0.963 176.256 176.300 -1.679 0.000 1.210 91 D CA -0.578 52.481 54.000 -1.568 0.000 0.826 91 D CB 1.424 41.598 40.800 -1.042 0.000 1.542 91 D HN 0.447 nan 8.370 nan 0.000 0.447 92 M N 0.918 119.765 119.600 -1.254 0.000 2.144 92 M HA -0.116 4.364 4.480 -0.001 0.000 0.260 92 M C 1.931 178.028 176.300 -0.337 0.000 1.067 92 M CA 1.226 56.170 55.300 -0.593 0.000 1.095 92 M CB -0.950 31.504 32.600 -0.244 0.000 1.365 92 M HN 0.297 nan 8.290 nan 0.000 0.406 93 V N 0.763 120.474 119.914 -0.339 0.000 2.302 93 V HA -0.152 3.968 4.120 -0.001 0.000 0.243 93 V C 2.331 178.330 176.094 -0.158 0.000 1.036 93 V CA 2.301 64.491 62.300 -0.183 0.000 1.020 93 V CB -0.883 30.863 31.823 -0.128 0.000 0.657 93 V HN 0.653 nan 8.190 nan 0.000 0.453 94 T N -4.240 110.181 114.554 -0.222 0.000 3.040 94 T HA 0.250 4.600 4.350 -0.001 0.000 0.266 94 T C 0.743 175.356 174.700 -0.146 0.000 1.005 94 T CA -0.035 61.987 62.100 -0.130 0.000 0.906 94 T CB 0.155 68.978 68.868 -0.074 0.000 1.082 94 T HN 0.379 nan 8.240 nan 0.000 0.531 95 N N 1.766 120.304 118.700 -0.270 0.000 1.210 95 N HA -0.188 4.552 4.740 -0.001 0.000 0.127 95 N C -0.647 174.817 175.510 -0.077 0.000 0.844 95 N CA 0.961 53.941 53.050 -0.118 0.000 0.899 95 N CB -1.363 37.217 38.487 0.155 0.000 1.086 95 N HN 0.360 nan 8.380 nan 0.000 0.588 96 N N 1.619 120.366 118.700 0.080 0.000 2.431 96 N HA 0.284 5.024 4.740 -0.001 0.000 0.265 96 N C -0.704 174.658 175.510 -0.247 0.000 1.184 96 N CA 0.184 53.182 53.050 -0.087 0.000 0.943 96 N CB 0.460 38.881 38.487 -0.110 0.000 1.080 96 N HN 0.244 nan 8.380 nan 0.000 0.477 97 V N 3.636 123.357 119.914 -0.322 0.000 2.769 97 V HA 0.558 4.678 4.120 -0.001 0.000 0.312 97 V C -0.367 175.473 176.094 -0.424 0.000 1.058 97 V CA -0.623 61.546 62.300 -0.217 0.000 0.952 97 V CB 1.293 33.099 31.823 -0.027 0.000 1.019 97 V HN 0.392 nan 8.190 nan 0.000 0.445 98 F N 0.734 120.722 119.950 0.063 0.000 2.563 98 F HA 0.707 5.234 4.527 -0.001 0.000 0.316 98 F C 0.902 176.769 175.800 0.110 0.000 1.076 98 F CA -0.560 57.488 58.000 0.081 0.000 0.921 98 F CB 1.859 40.878 39.000 0.032 0.000 1.209 98 F HN 0.635 nan 8.300 nan 0.000 0.462 99 G N 0.289 109.284 108.800 0.325 0.000 2.684 99 G HA2 0.350 4.309 3.960 -0.001 0.000 0.255 99 G HA3 0.350 4.309 3.960 -0.001 0.000 0.255 99 G C 0.975 176.065 174.900 0.316 0.000 1.219 99 G CA -0.161 45.081 45.100 0.236 0.000 0.901 99 G HN 0.953 nan 8.290 nan 0.000 0.548 100 G N -1.404 107.523 108.800 0.211 0.000 2.744 100 G HA2 0.486 4.445 3.960 -0.001 0.000 0.211 100 G HA3 0.486 4.445 3.960 -0.001 0.000 0.211 100 G C 0.955 175.954 174.900 0.165 0.000 1.143 100 G CA 0.929 46.153 45.100 0.207 0.000 0.788 100 G HN 1.961 nan 8.290 nan 0.000 0.534 101 G N -2.000 106.821 108.800 0.035 0.000 2.663 101 G HA2 0.271 4.231 3.960 -0.001 0.000 0.686 101 G HA3 0.271 4.231 3.960 -0.001 0.000 0.686 101 G C -0.533 174.283 174.900 -0.140 0.000 1.246 101 G CA -0.134 44.724 45.100 -0.404 0.000 0.795 101 G HN 0.863 nan 8.290 nan 0.000 0.627 102 T N 0.024 114.508 114.554 -0.116 0.000 2.949 102 T HA 0.558 4.908 4.350 -0.001 0.000 0.300 102 T C -0.065 174.670 174.700 0.057 0.000 0.988 102 T CA -0.457 61.660 62.100 0.027 0.000 0.993 102 T CB 1.046 69.984 68.868 0.117 0.000 0.984 102 T HN 0.924 nan 8.240 nan 0.000 0.442 103 K N 4.458 124.881 120.400 0.039 0.000 2.383 103 K HA 0.450 4.770 4.320 -0.001 0.000 0.286 103 K C -0.821 175.847 176.600 0.114 0.000 1.051 103 K CA -0.623 55.706 56.287 0.070 0.000 0.974 103 K CB 0.230 32.754 32.500 0.039 0.000 0.968 103 K HN 0.489 nan 8.250 nan 0.000 0.475 104 L N 4.831 126.168 121.223 0.191 0.000 2.296 104 L HA 0.497 4.836 4.340 -0.001 0.000 0.286 104 L C -0.687 176.267 176.870 0.140 0.000 1.023 104 L CA 0.168 55.111 54.840 0.172 0.000 0.812 104 L CB 1.357 43.572 42.059 0.260 0.000 1.223 104 L HN 0.856 nan 8.230 nan 0.000 0.421 105 T N 2.304 116.912 114.554 0.090 0.000 2.797 105 T HA 0.666 5.016 4.350 -0.001 0.000 0.279 105 T C -0.501 174.249 174.700 0.083 0.000 0.991 105 T CA -0.744 61.413 62.100 0.095 0.000 0.979 105 T CB 1.340 70.251 68.868 0.071 0.000 0.943 105 T HN 0.330 nan 8.240 nan 0.000 0.444 106 V N 5.336 125.309 119.914 0.099 0.000 2.318 106 V HA 0.262 4.382 4.120 -0.001 0.000 0.271 106 V C 0.748 176.900 176.094 0.096 0.000 1.030 106 V CA -0.998 61.347 62.300 0.075 0.000 0.844 106 V CB 0.471 32.335 31.823 0.069 0.000 1.015 106 V HN 0.901 nan 8.190 nan 0.000 0.460 107 L N 4.912 126.185 121.223 0.083 0.000 2.878 107 L HA -0.067 4.272 4.340 -0.001 0.000 0.285 107 L C 1.467 178.401 176.870 0.106 0.000 1.090 107 L CA 0.831 55.736 54.840 0.108 0.000 1.030 107 L CB -0.533 41.569 42.059 0.073 0.000 1.431 107 L HN 0.852 nan 8.230 nan 0.000 0.456 108 G N 2.847 111.742 108.800 0.158 0.000 2.747 108 G HA2 0.129 4.088 3.960 -0.001 0.000 0.202 108 G HA3 0.129 4.088 3.960 -0.001 0.000 0.202 108 G C 0.496 175.362 174.900 -0.056 0.000 1.090 108 G CA -0.034 45.116 45.100 0.083 0.000 0.779 108 G HN 0.486 nan 8.290 nan 0.000 0.535 109 Q N 0.282 119.962 119.800 -0.200 0.000 2.528 109 Q HA 0.422 4.762 4.340 -0.001 0.000 0.289 109 Q C -2.728 173.186 176.000 -0.144 0.000 1.091 109 Q CA -1.787 53.782 55.803 -0.389 0.000 0.797 109 Q CB 1.748 29.891 28.738 -0.992 0.000 1.466 109 Q HN 0.077 nan 8.270 nan 0.000 0.436 110 P HA 0.129 nan 4.420 nan 0.000 0.274 110 P C -0.436 176.962 177.300 0.163 0.000 1.237 110 P CA -0.400 62.729 63.100 0.048 0.000 0.793 110 P CB 1.001 32.715 31.700 0.024 0.000 0.977 111 K N 0.794 121.331 120.400 0.229 0.000 2.485 111 K HA 0.339 4.659 4.320 -0.001 0.000 0.277 111 K C -0.684 176.070 176.600 0.257 0.000 0.990 111 K CA -0.111 56.362 56.287 0.309 0.000 0.994 111 K CB -0.036 32.585 32.500 0.201 0.000 0.906 111 K HN 0.608 nan 8.250 nan 0.000 0.488 112 A N 2.872 125.885 122.820 0.322 0.000 2.381 112 A HA 0.605 4.925 4.320 -0.001 0.000 0.299 112 A C -0.918 176.774 177.584 0.180 0.000 1.049 112 A CA -0.665 51.497 52.037 0.208 0.000 0.715 112 A CB 1.499 20.596 19.000 0.162 0.000 1.222 112 A HN 0.833 nan 8.150 nan 0.000 0.428 113 A N 3.552 126.451 122.820 0.132 0.000 2.332 113 A HA 0.763 5.083 4.320 -0.001 0.000 0.258 113 A C -2.320 175.271 177.584 0.012 0.000 1.087 113 A CA -1.386 50.697 52.037 0.076 0.000 0.802 113 A CB -0.245 18.811 19.000 0.093 0.000 1.042 113 A HN 0.605 nan 8.150 nan 0.000 0.489 114 P HA 0.185 nan 4.420 nan 0.000 0.280 114 P C -0.607 176.709 177.300 0.027 0.000 1.244 114 P CA -0.083 63.032 63.100 0.025 0.000 0.784 114 P CB 0.914 32.533 31.700 -0.134 0.000 0.913 115 S N 1.502 117.239 115.700 0.061 0.000 2.528 115 S HA 0.315 4.785 4.470 -0.001 0.000 0.277 115 S C 0.240 174.847 174.600 0.012 0.000 1.297 115 S CA -0.503 57.713 58.200 0.027 0.000 1.052 115 S CB 0.436 63.656 63.200 0.033 0.000 0.917 115 S HN 0.264 nan 8.310 nan 0.000 0.492 116 V N 3.553 123.449 119.914 -0.030 0.000 2.483 116 V HA 0.468 4.587 4.120 -0.001 0.000 0.297 116 V C -0.151 175.891 176.094 -0.086 0.000 1.027 116 V CA -0.619 61.644 62.300 -0.061 0.000 0.855 116 V CB 1.836 33.599 31.823 -0.100 0.000 0.995 116 V HN 0.928 nan 8.190 nan 0.000 0.424 117 T N 6.216 120.717 114.554 -0.089 0.000 2.792 117 T HA 0.668 5.017 4.350 -0.001 0.000 0.280 117 T C -0.917 173.657 174.700 -0.211 0.000 0.990 117 T CA -0.343 61.650 62.100 -0.179 0.000 0.960 117 T CB 1.585 70.369 68.868 -0.141 0.000 0.939 117 T HN 0.404 nan 8.240 nan 0.000 0.439 118 L N 4.068 125.101 121.223 -0.316 0.000 2.372 118 L HA 0.680 5.019 4.340 -0.001 0.000 0.274 118 L C -1.832 174.886 176.870 -0.254 0.000 0.988 118 L CA -0.774 53.955 54.840 -0.186 0.000 0.833 118 L CB 0.470 42.457 42.059 -0.120 0.000 1.236 118 L HN 0.545 nan 8.230 nan 0.000 0.410 119 F N 6.723 126.682 119.950 0.014 0.000 2.420 119 F HA 0.658 5.185 4.527 -0.000 0.000 0.342 119 F C -1.792 173.992 175.800 -0.026 0.000 1.113 119 F CA -1.616 56.386 58.000 0.002 0.000 1.059 119 F CB 1.308 40.300 39.000 -0.013 0.000 1.128 119 F HN 0.423 nan 8.300 nan 0.000 0.475 120 P HA 0.168 nan 4.420 nan 0.000 0.274 120 P C -2.687 174.506 177.300 -0.179 0.000 1.246 120 P CA -1.561 61.493 63.100 -0.076 0.000 0.795 120 P CB 0.045 31.790 31.700 0.075 0.000 1.006 121 P HA 0.003 nan 4.420 nan 0.000 0.266 121 P C 0.213 177.398 177.300 -0.192 0.000 1.195 121 P CA 0.317 63.184 63.100 -0.387 0.000 0.768 121 P CB 0.104 31.405 31.700 -0.666 0.000 0.838 122 S N 0.554 116.187 115.700 -0.112 0.000 2.614 122 S HA 0.131 4.600 4.470 -0.001 0.000 0.265 122 S C 1.579 176.165 174.600 -0.025 0.000 1.303 122 S CA 0.033 58.207 58.200 -0.044 0.000 1.000 122 S CB 0.441 63.615 63.200 -0.042 0.000 0.935 122 S HN 0.554 nan 8.310 nan 0.000 0.551 123 S N 0.872 116.580 115.700 0.012 0.000 2.383 123 S HA -0.174 4.295 4.470 -0.001 0.000 0.227 123 S C 1.334 175.941 174.600 0.012 0.000 1.026 123 S CA 1.174 59.391 58.200 0.029 0.000 0.981 123 S CB -0.831 62.393 63.200 0.041 0.000 0.818 123 S HN 0.768 nan 8.310 nan 0.000 0.472 124 E N 1.728 121.927 120.200 -0.002 0.000 2.033 124 E HA -0.151 4.199 4.350 -0.001 0.000 0.199 124 E C 2.108 178.697 176.600 -0.019 0.000 1.011 124 E CA 1.646 58.040 56.400 -0.010 0.000 0.815 124 E CB -0.430 29.260 29.700 -0.016 0.000 0.755 124 E HN 0.767 nan 8.360 nan 0.000 0.451 125 E N 0.141 120.320 120.200 -0.035 0.000 2.153 125 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 125 E C 1.879 178.456 176.600 -0.038 0.000 0.988 125 E CA 0.681 57.053 56.400 -0.048 0.000 0.811 125 E CB -0.020 29.634 29.700 -0.077 0.000 0.746 125 E HN 0.221 nan 8.360 nan 0.000 0.466 126 L N 0.244 121.452 121.223 -0.024 0.000 2.156 126 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 126 L C 2.683 179.566 176.870 0.022 0.000 1.095 126 L CA 1.018 55.864 54.840 0.010 0.000 0.770 126 L CB -0.265 41.828 42.059 0.056 0.000 0.914 126 L HN 0.159 nan 8.230 nan 0.000 0.439 127 Q N 0.737 120.546 119.800 0.016 0.000 2.291 127 Q HA -0.102 4.238 4.340 -0.001 0.000 0.205 127 Q C 1.591 177.595 176.000 0.007 0.000 0.970 127 Q CA 1.319 57.131 55.803 0.015 0.000 0.876 127 Q CB 0.075 28.821 28.738 0.013 0.000 0.935 127 Q HN 0.437 nan 8.270 nan 0.000 0.455 128 A N 0.092 122.911 122.820 -0.002 0.000 2.507 128 A HA 0.222 4.542 4.320 -0.001 0.000 0.270 128 A C 0.308 177.888 177.584 -0.007 0.000 1.318 128 A CA 0.241 52.273 52.037 -0.008 0.000 0.924 128 A CB -0.414 18.576 19.000 -0.016 0.000 1.061 128 A HN 0.624 nan 8.150 nan 0.000 0.516 129 N N -0.896 117.805 118.700 0.002 0.000 2.741 129 N HA -0.168 4.572 4.740 -0.001 0.000 0.250 129 N C -0.314 175.195 175.510 -0.001 0.000 1.115 129 N CA 1.700 54.755 53.050 0.008 0.000 0.724 129 N CB -1.012 37.480 38.487 0.008 0.000 1.090 129 N HN 0.693 nan 8.380 nan 0.000 0.558 130 K N -0.989 119.401 120.400 -0.017 0.000 2.439 130 K HA 0.891 5.210 4.320 -0.001 0.000 0.260 130 K C -1.257 175.301 176.600 -0.071 0.000 1.032 130 K CA -0.462 55.802 56.287 -0.038 0.000 0.882 130 K CB 2.108 34.579 32.500 -0.049 0.000 1.420 130 K HN 0.085 nan 8.250 nan 0.000 0.455 131 A N 0.737 123.489 122.820 -0.113 0.000 2.513 131 A HA 0.569 4.888 4.320 -0.001 0.000 0.296 131 A C -1.358 176.082 177.584 -0.240 0.000 1.052 131 A CA -0.582 51.320 52.037 -0.224 0.000 0.714 131 A CB 1.655 20.481 19.000 -0.289 0.000 1.279 131 A HN 0.470 nan 8.150 nan 0.000 0.397 132 T N 2.481 116.880 114.554 -0.259 0.000 2.881 132 T HA 0.579 4.929 4.350 -0.001 0.000 0.290 132 T C -0.879 173.682 174.700 -0.232 0.000 1.000 132 T CA -0.373 61.609 62.100 -0.197 0.000 0.978 132 T CB 1.014 69.846 68.868 -0.061 0.000 0.997 132 T HN 0.412 nan 8.240 nan 0.000 0.443 133 L N 2.935 124.006 121.223 -0.254 0.000 2.307 133 L HA 0.667 5.007 4.340 -0.001 0.000 0.282 133 L C -0.299 176.599 176.870 0.047 0.000 1.051 133 L CA -0.553 54.208 54.840 -0.131 0.000 0.804 133 L CB 1.550 43.535 42.059 -0.124 0.000 1.197 133 L HN 0.420 nan 8.230 nan 0.000 0.431 134 V N 1.887 121.886 119.914 0.142 0.000 2.444 134 V HA 0.382 4.502 4.120 -0.001 0.000 0.294 134 V C -0.721 175.439 176.094 0.110 0.000 1.022 134 V CA -0.611 61.705 62.300 0.027 0.000 0.850 134 V CB 1.793 33.646 31.823 0.050 0.000 0.992 134 V HN 0.879 nan 8.190 nan 0.000 0.426 135 c N 7.709 126.311 118.600 0.005 0.000 2.301 135 c HA 0.736 5.306 4.570 -0.001 0.000 0.323 135 c C -0.904 173.151 174.090 -0.059 0.000 1.265 135 c CA -0.502 55.818 56.329 -0.015 0.000 1.503 135 c CB -0.088 42.360 42.510 -0.104 0.000 2.195 135 c HN 0.706 nan 8.230 nan 0.000 0.477 136 L N 7.137 128.357 121.223 -0.005 0.000 2.322 136 L HA 0.676 5.015 4.340 -0.001 0.000 0.281 136 L C -0.090 176.804 176.870 0.040 0.000 1.014 136 L CA -0.415 54.446 54.840 0.034 0.000 0.815 136 L CB 1.423 43.545 42.059 0.105 0.000 1.247 136 L HN 0.604 nan 8.230 nan 0.000 0.421 137 I N 2.662 123.285 120.570 0.088 0.000 2.478 137 I HA 0.574 4.744 4.170 -0.001 0.000 0.287 137 I C -0.330 175.944 176.117 0.262 0.000 1.042 137 I CA -0.159 61.224 61.300 0.139 0.000 1.067 137 I CB 1.989 40.056 38.000 0.111 0.000 1.233 137 I HN 0.650 nan 8.210 nan 0.000 0.431 138 S N 2.480 118.326 115.700 0.244 0.000 2.607 138 S HA 0.552 5.021 4.470 -0.001 0.000 0.273 138 S C -0.689 173.989 174.600 0.128 0.000 1.148 138 S CA -0.808 57.479 58.200 0.145 0.000 0.833 138 S CB 2.116 65.357 63.200 0.067 0.000 1.130 138 S HN 0.678 nan 8.310 nan 0.000 0.470 139 D N 0.083 120.468 120.400 -0.025 0.000 2.800 139 D HA -0.122 4.518 4.640 -0.001 0.000 0.232 139 D C -0.477 175.854 176.300 0.051 0.000 1.137 139 D CA 1.386 55.381 54.000 -0.008 0.000 0.718 139 D CB -1.718 39.101 40.800 0.031 0.000 1.084 139 D HN 0.578 nan 8.370 nan 0.000 0.432 140 F N -1.012 118.950 119.950 0.021 0.000 2.507 140 F HA 0.763 5.289 4.527 -0.001 0.000 0.327 140 F C -0.608 175.275 175.800 0.138 0.000 1.068 140 F CA -1.370 56.575 58.000 -0.092 0.000 0.965 140 F CB 1.447 40.176 39.000 -0.452 0.000 1.192 140 F HN -0.089 nan 8.300 nan 0.000 0.476 141 Y N 2.908 123.325 120.300 0.196 0.000 2.436 141 Y HA 0.484 5.033 4.550 -0.001 0.000 0.327 141 Y C -2.954 173.190 175.900 0.407 0.000 1.138 141 Y CA -2.159 56.099 58.100 0.264 0.000 1.042 141 Y CB 2.367 40.941 38.460 0.189 0.000 1.302 141 Y HN 0.536 nan 8.280 nan 0.000 0.439 142 P HA 0.250 nan 4.420 nan 0.000 0.297 142 P C -0.017 177.123 177.300 -0.267 0.000 1.303 142 P CA -0.188 62.436 63.100 -0.793 0.000 0.753 142 P CB 0.944 32.203 31.700 -0.735 0.000 1.281 143 G N -1.202 107.118 108.800 -0.801 0.000 3.741 143 G HA2 0.471 4.431 3.960 -0.001 0.000 0.263 143 G HA3 0.471 4.431 3.960 -0.001 0.000 0.263 143 G C -0.109 174.653 174.900 -0.231 0.000 1.175 143 G CA -0.102 44.405 45.100 -0.989 0.000 1.642 143 G HN 0.678 nan 8.290 nan 0.000 0.644 144 A N -0.098 122.719 122.820 -0.005 0.000 2.422 144 A HA 0.823 5.142 4.320 -0.001 0.000 0.302 144 A C -1.223 176.329 177.584 -0.053 0.000 1.041 144 A CA -0.515 51.510 52.037 -0.021 0.000 0.708 144 A CB 2.423 21.381 19.000 -0.070 0.000 1.257 144 A HN 0.433 nan 8.150 nan 0.000 0.414 145 V N 0.718 120.563 119.914 -0.115 0.000 3.078 145 V HA 0.812 4.932 4.120 -0.001 0.000 0.311 145 V C -0.486 175.543 176.094 -0.108 0.000 1.138 145 V CA -0.302 61.875 62.300 -0.205 0.000 1.007 145 V CB 2.839 34.364 31.823 -0.497 0.000 1.045 145 V HN 0.989 nan 8.190 nan 0.000 0.432 146 T N 2.275 116.766 114.554 -0.105 0.000 2.937 146 T HA 0.630 4.980 4.350 -0.001 0.000 0.297 146 T C -1.066 173.588 174.700 -0.077 0.000 0.991 146 T CA -0.262 61.800 62.100 -0.062 0.000 0.990 146 T CB 1.487 70.325 68.868 -0.050 0.000 0.991 146 T HN 0.400 nan 8.240 nan 0.000 0.440 147 V N 2.272 122.157 119.914 -0.048 0.000 2.715 147 V HA 0.997 5.117 4.120 -0.001 0.000 0.310 147 V C -0.158 175.917 176.094 -0.032 0.000 1.054 147 V CA -0.769 61.483 62.300 -0.080 0.000 0.928 147 V CB 1.747 33.539 31.823 -0.052 0.000 1.007 147 V HN 1.087 nan 8.190 nan 0.000 0.437 148 A N 2.614 125.369 122.820 -0.110 0.000 2.594 148 A HA 0.856 5.176 4.320 -0.001 0.000 0.295 148 A C -2.124 175.397 177.584 -0.105 0.000 1.071 148 A CA -0.579 51.458 52.037 -0.001 0.000 0.685 148 A CB 1.273 20.276 19.000 0.005 0.000 1.285 148 A HN 0.724 nan 8.150 nan 0.000 0.405 149 W N 0.813 122.131 121.300 0.029 0.000 2.719 149 W HA 0.724 5.383 4.660 -0.000 0.000 0.352 149 W C 0.017 176.560 176.519 0.041 0.000 1.085 149 W CA -0.309 57.067 57.345 0.052 0.000 1.187 149 W CB 1.904 31.413 29.460 0.082 0.000 1.417 149 W HN 0.574 nan 8.180 nan 0.000 0.557 150 K N 1.344 121.915 120.400 0.285 0.000 2.464 150 K HA 0.750 5.070 4.320 -0.001 0.000 0.253 150 K C -1.215 175.414 176.600 0.049 0.000 0.933 150 K CA -1.161 55.201 56.287 0.124 0.000 0.801 150 K CB 2.319 34.845 32.500 0.044 0.000 1.271 150 K HN 0.452 nan 8.250 nan 0.000 0.430 151 A N 2.562 125.271 122.820 -0.185 0.000 2.316 151 A HA 0.296 4.615 4.320 -0.001 0.000 0.324 151 A C -0.515 176.853 177.584 -0.361 0.000 1.375 151 A CA -0.235 51.401 52.037 -0.667 0.000 0.882 151 A CB -0.003 18.286 19.000 -1.186 0.000 1.152 151 A HN 0.840 nan 8.150 nan 0.000 0.512 152 D N 2.659 122.907 120.400 -0.255 0.000 2.803 152 D HA -0.208 4.432 4.640 -0.001 0.000 0.233 152 D C 1.002 177.275 176.300 -0.047 0.000 1.182 152 D CA 1.834 55.778 54.000 -0.092 0.000 0.726 152 D CB -1.096 39.684 40.800 -0.034 0.000 0.987 152 D HN 1.506 nan 8.370 nan 0.000 0.412 153 S N -3.010 112.665 115.700 -0.040 0.000 3.011 153 S HA -0.311 4.159 4.470 -0.001 0.000 0.278 153 S C 0.513 175.106 174.600 -0.011 0.000 1.300 153 S CA 1.420 59.609 58.200 -0.018 0.000 1.248 153 S CB -1.384 61.809 63.200 -0.012 0.000 1.517 153 S HN 0.767 nan 8.310 nan 0.000 0.685 154 S N 3.930 119.617 115.700 -0.022 0.000 2.457 154 S HA 0.583 5.052 4.470 -0.001 0.000 0.289 154 S C -2.188 172.409 174.600 -0.005 0.000 1.163 154 S CA -1.593 56.603 58.200 -0.007 0.000 1.078 154 S CB 0.764 63.968 63.200 0.007 0.000 0.987 154 S HN 0.297 nan 8.310 nan 0.000 0.482 155 P HA 0.120 nan 4.420 nan 0.000 0.267 155 P C -0.987 176.346 177.300 0.054 0.000 1.200 155 P CA -0.250 62.878 63.100 0.046 0.000 0.772 155 P CB 0.494 32.219 31.700 0.042 0.000 0.855 156 V N 3.549 123.523 119.914 0.098 0.000 2.588 156 V HA 0.281 4.401 4.120 -0.001 0.000 0.304 156 V C 1.183 177.334 176.094 0.095 0.000 1.042 156 V CA -0.263 62.092 62.300 0.091 0.000 0.877 156 V CB 2.033 33.924 31.823 0.114 0.000 0.996 156 V HN 0.617 nan 8.190 nan 0.000 0.425 157 K N 2.410 122.845 120.400 0.059 0.000 2.399 157 K HA 0.370 4.690 4.320 -0.001 0.000 0.196 157 K C 0.814 177.427 176.600 0.022 0.000 1.117 157 K CA 0.478 56.796 56.287 0.051 0.000 0.965 157 K CB 0.992 33.519 32.500 0.046 0.000 0.983 157 K HN 0.785 nan 8.250 nan 0.000 0.531 158 A N 0.685 123.513 122.820 0.014 0.000 2.451 158 A HA 0.432 4.751 4.320 -0.001 0.000 0.266 158 A C 0.792 178.352 177.584 -0.041 0.000 1.119 158 A CA 0.824 52.859 52.037 -0.003 0.000 0.786 158 A CB -0.373 18.635 19.000 0.012 0.000 1.061 158 A HN 0.521 nan 8.150 nan 0.000 0.503 159 G N 1.276 110.046 108.800 -0.051 0.000 2.132 159 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.234 159 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.234 159 G C -0.009 174.802 174.900 -0.148 0.000 0.989 159 G CA 0.057 45.102 45.100 -0.092 0.000 0.676 159 G HN 1.409 nan 8.290 nan 0.000 0.522 160 V N 1.089 120.936 119.914 -0.112 0.000 2.398 160 V HA 0.670 4.790 4.120 -0.001 0.000 0.286 160 V C -0.244 175.856 176.094 0.009 0.000 1.026 160 V CA -0.775 61.457 62.300 -0.113 0.000 0.868 160 V CB 1.744 33.535 31.823 -0.054 0.000 0.982 160 V HN 0.292 nan 8.190 nan 0.000 0.443 161 E N 2.701 122.940 120.200 0.065 0.000 2.246 161 E HA 0.571 4.921 4.350 -0.001 0.000 0.266 161 E C -0.990 175.743 176.600 0.221 0.000 0.880 161 E CA -0.475 55.995 56.400 0.117 0.000 0.762 161 E CB 2.493 32.239 29.700 0.076 0.000 1.180 161 E HN 0.623 nan 8.360 nan 0.000 0.416 162 T N 1.439 116.107 114.554 0.189 0.000 2.886 162 T HA 0.392 4.741 4.350 -0.001 0.000 0.292 162 T C 0.141 174.942 174.700 0.168 0.000 1.012 162 T CA -0.752 61.471 62.100 0.205 0.000 0.982 162 T CB 1.571 70.547 68.868 0.180 0.000 1.018 162 T HN 0.502 nan 8.240 nan 0.000 0.451 163 T N 0.026 114.689 114.554 0.182 0.000 2.816 163 T HA 0.596 4.945 4.350 -0.001 0.000 0.282 163 T C 0.615 175.400 174.700 0.142 0.000 0.993 163 T CA -0.799 61.394 62.100 0.154 0.000 0.994 163 T CB 0.587 69.553 68.868 0.164 0.000 1.025 163 T HN 0.662 nan 8.240 nan 0.000 0.529 164 T N -0.921 113.712 114.554 0.131 0.000 2.922 164 T HA 0.543 4.892 4.350 -0.001 0.000 0.285 164 T C -2.771 172.040 174.700 0.185 0.000 1.005 164 T CA -1.808 60.377 62.100 0.141 0.000 1.061 164 T CB 0.205 69.142 68.868 0.116 0.000 1.007 164 T HN 0.451 nan 8.240 nan 0.000 0.502 165 P HA 0.247 nan 4.420 nan 0.000 0.265 165 P C -0.561 176.938 177.300 0.331 0.000 1.193 165 P CA -0.230 63.087 63.100 0.361 0.000 0.765 165 P CB 0.427 32.399 31.700 0.454 0.000 0.823 166 S N 1.764 117.597 115.700 0.223 0.000 2.500 166 S HA 0.424 4.894 4.470 -0.001 0.000 0.301 166 S C -0.379 174.092 174.600 -0.215 0.000 1.092 166 S CA -1.075 57.159 58.200 0.057 0.000 1.030 166 S CB 1.246 64.460 63.200 0.023 0.000 1.031 166 S HN 0.229 nan 8.310 nan 0.000 0.483 167 K N 2.056 122.175 120.400 -0.468 0.000 2.484 167 K HA 0.059 4.378 4.320 -0.001 0.000 0.280 167 K C 0.785 177.155 176.600 -0.383 0.000 1.013 167 K CA 0.189 56.024 56.287 -0.752 0.000 1.029 167 K CB 0.437 32.621 32.500 -0.526 0.000 0.902 167 K HN 0.715 nan 8.250 nan 0.000 0.481 168 Q N 0.282 119.867 119.800 -0.359 0.000 2.972 168 Q HA 0.038 4.377 4.340 -0.001 0.000 0.228 168 Q C 0.759 176.673 176.000 -0.143 0.000 1.152 168 Q CA 0.218 55.901 55.803 -0.199 0.000 0.505 168 Q CB 0.370 29.005 28.738 -0.173 0.000 5.275 168 Q HN 0.630 nan 8.270 nan 0.000 0.346 169 S N -0.710 114.928 115.700 -0.104 0.000 2.733 169 S HA 0.078 4.547 4.470 -0.001 0.000 0.247 169 S C -0.100 174.461 174.600 -0.066 0.000 1.043 169 S CA 0.045 58.201 58.200 -0.074 0.000 1.066 169 S CB 0.202 63.370 63.200 -0.054 0.000 1.045 169 S HN 0.626 nan 8.310 nan 0.000 0.586 170 N N 1.311 119.966 118.700 -0.076 0.000 2.299 170 N HA 0.201 4.940 4.740 -0.001 0.000 0.246 170 N C -0.304 175.160 175.510 -0.076 0.000 1.254 170 N CA -0.198 52.813 53.050 -0.065 0.000 0.879 170 N CB -0.538 37.919 38.487 -0.051 0.000 1.214 170 N HN 0.189 nan 8.380 nan 0.000 0.510 171 N N 0.009 118.653 118.700 -0.093 0.000 2.829 171 N HA -0.143 4.596 4.740 -0.001 0.000 0.250 171 N C -0.928 174.564 175.510 -0.031 0.000 1.090 171 N CA 0.849 53.848 53.050 -0.085 0.000 0.781 171 N CB -0.954 37.477 38.487 -0.092 0.000 1.124 171 N HN 0.626 nan 8.380 nan 0.000 0.559 172 K N -0.864 119.497 120.400 -0.066 0.000 2.261 172 K HA 0.607 4.927 4.320 -0.001 0.000 0.242 172 K C -0.845 175.628 176.600 -0.212 0.000 1.083 172 K CA -0.552 55.755 56.287 0.033 0.000 0.880 172 K CB 1.075 33.576 32.500 0.002 0.000 1.353 172 K HN -0.079 nan 8.250 nan 0.000 0.486 173 Y N -0.306 119.681 120.300 -0.521 0.000 2.562 173 Y HA 0.637 5.186 4.550 -0.001 0.000 0.343 173 Y C -0.443 174.869 175.900 -0.980 0.000 1.025 173 Y CA -0.827 56.826 58.100 -0.745 0.000 1.082 173 Y CB 2.310 40.197 38.460 -0.956 0.000 1.264 173 Y HN 0.657 nan 8.280 nan 0.000 0.478 174 A N 0.970 123.610 122.820 -0.299 0.000 2.454 174 A HA 0.993 5.313 4.320 -0.001 0.000 0.302 174 A C -1.335 176.378 177.584 0.215 0.000 1.079 174 A CA -0.171 51.854 52.037 -0.020 0.000 0.731 174 A CB 1.338 20.336 19.000 -0.004 0.000 1.299 174 A HN 1.007 nan 8.150 nan 0.000 0.413 175 A N 0.323 123.332 122.820 0.315 0.000 2.588 175 A HA 0.951 5.271 4.320 -0.001 0.000 0.290 175 A C -0.434 177.252 177.584 0.171 0.000 1.136 175 A CA 0.078 52.267 52.037 0.253 0.000 0.681 175 A CB 1.167 20.340 19.000 0.290 0.000 1.282 175 A HN 2.180 nan 8.150 nan 0.000 0.421 176 S N -0.541 115.247 115.700 0.146 0.000 2.564 176 S HA 0.843 5.313 4.470 -0.001 0.000 0.274 176 S C -0.665 173.983 174.600 0.081 0.000 1.124 176 S CA -0.452 57.786 58.200 0.064 0.000 0.869 176 S CB 1.575 64.808 63.200 0.054 0.000 1.105 176 S HN 1.650 nan 8.310 nan 0.000 0.472 177 S N 0.368 116.052 115.700 -0.025 0.000 2.541 177 S HA 0.772 5.242 4.470 -0.001 0.000 0.280 177 S C -2.137 172.488 174.600 0.041 0.000 1.112 177 S CA -0.534 57.776 58.200 0.184 0.000 0.925 177 S CB 0.731 64.156 63.200 0.376 0.000 1.067 177 S HN 0.615 nan 8.310 nan 0.000 0.479 178 Y N 2.535 122.954 120.300 0.198 0.000 2.391 178 Y HA 0.635 5.184 4.550 -0.000 0.000 0.341 178 Y C -0.567 175.152 175.900 -0.303 0.000 0.965 178 Y CA -0.906 57.196 58.100 0.004 0.000 1.067 178 Y CB 1.795 40.241 38.460 -0.024 0.000 1.199 178 Y HN 0.549 nan 8.280 nan 0.000 0.450 179 L N 3.135 124.051 121.223 -0.510 0.000 2.316 179 L HA 0.632 4.972 4.340 -0.001 0.000 0.280 179 L C -0.814 175.802 176.870 -0.422 0.000 1.006 179 L CA -0.304 54.075 54.840 -0.770 0.000 0.836 179 L CB 1.114 42.238 42.059 -1.558 0.000 1.221 179 L HN 0.520 nan 8.230 nan 0.000 0.418 180 S N 6.271 121.815 115.700 -0.261 0.000 2.438 180 S HA 0.736 5.206 4.470 -0.001 0.000 0.293 180 S C -0.207 174.304 174.600 -0.149 0.000 1.141 180 S CA -0.474 57.619 58.200 -0.178 0.000 1.080 180 S CB 0.566 63.697 63.200 -0.116 0.000 0.978 180 S HN 0.554 nan 8.310 nan 0.000 0.479 181 L N 1.804 122.944 121.223 -0.139 0.000 2.235 181 L HA 0.659 4.999 4.340 -0.001 0.000 0.260 181 L C 0.703 177.563 176.870 -0.016 0.000 1.025 181 L CA -1.107 53.701 54.840 -0.053 0.000 0.836 181 L CB 1.385 43.432 42.059 -0.020 0.000 1.395 181 L HN 0.575 nan 8.230 nan 0.000 0.443 182 T N -3.773 110.807 114.554 0.043 0.000 2.918 182 T HA 0.328 4.677 4.350 -0.001 0.000 0.283 182 T C -2.137 172.634 174.700 0.119 0.000 1.001 182 T CA -1.815 60.319 62.100 0.057 0.000 1.041 182 T CB 1.470 70.374 68.868 0.060 0.000 1.028 182 T HN 0.287 nan 8.240 nan 0.000 0.511 183 P HA -0.124 nan 4.420 nan 0.000 0.216 183 P C 1.180 178.605 177.300 0.209 0.000 1.154 183 P CA 1.180 64.394 63.100 0.191 0.000 0.865 183 P CB 0.087 31.864 31.700 0.128 0.000 0.789 184 E N -0.549 119.732 120.200 0.135 0.000 2.047 184 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 184 E C 2.212 178.892 176.600 0.134 0.000 0.987 184 E CA 1.071 57.534 56.400 0.106 0.000 0.799 184 E CB -0.927 28.814 29.700 0.068 0.000 0.752 184 E HN 0.330 nan 8.360 nan 0.000 0.449 185 Q N -0.241 119.661 119.800 0.170 0.000 2.082 185 Q HA -0.239 4.101 4.340 -0.001 0.000 0.211 185 Q C 2.028 178.257 176.000 0.381 0.000 1.002 185 Q CA 1.768 57.726 55.803 0.257 0.000 0.868 185 Q CB -0.550 28.329 28.738 0.234 0.000 0.931 185 Q HN 0.546 nan 8.270 nan 0.000 0.414 186 W N 1.514 122.895 121.300 0.136 0.000 2.342 186 W HA -0.206 4.454 4.660 -0.001 0.000 0.297 186 W C 1.112 177.758 176.519 0.212 0.000 1.213 186 W CA 1.060 58.476 57.345 0.119 0.000 1.251 186 W CB 0.090 29.541 29.460 -0.014 0.000 1.136 186 W HN 0.056 nan 8.180 nan 0.000 0.526 187 K N 0.123 120.488 120.400 -0.059 0.000 2.365 187 K HA -0.081 4.238 4.320 -0.001 0.000 0.197 187 K C 2.051 178.589 176.600 -0.103 0.000 1.042 187 K CA 1.125 57.297 56.287 -0.192 0.000 0.987 187 K CB -0.412 32.046 32.500 -0.070 0.000 0.779 187 K HN 0.067 nan 8.250 nan 0.000 0.484 188 S N 0.415 116.115 115.700 0.000 0.000 2.527 188 S HA -0.035 4.435 4.470 -0.001 0.000 0.222 188 S C 0.511 174.955 174.600 -0.259 0.000 0.985 188 S CA 0.004 58.151 58.200 -0.088 0.000 0.921 188 S CB 0.023 63.187 63.200 -0.062 0.000 0.772 188 S HN 0.248 nan 8.310 nan 0.000 0.529 189 H N -0.010 119.033 119.070 -0.045 0.000 2.616 189 H HA 0.423 4.979 4.556 -0.001 0.000 0.353 189 H C 0.288 175.501 175.328 -0.190 0.000 1.170 189 H CA -0.670 55.281 56.048 -0.163 0.000 1.212 189 H CB 1.521 31.056 29.762 -0.379 0.000 1.653 189 H HN 0.062 nan 8.280 nan 0.000 0.537 190 R N 0.180 120.637 120.500 -0.072 0.000 2.280 190 R HA 0.058 4.397 4.340 -0.001 0.000 0.195 190 R C 0.058 176.310 176.300 -0.079 0.000 0.935 190 R CA 0.152 56.197 56.100 -0.092 0.000 1.033 190 R CB 0.384 30.641 30.300 -0.071 0.000 0.964 190 R HN 0.622 nan 8.270 nan 0.000 0.489 191 S N -2.437 113.208 115.700 -0.091 0.000 2.615 191 S HA 0.519 4.989 4.470 -0.001 0.000 0.268 191 S C -1.611 172.936 174.600 -0.089 0.000 1.146 191 S CA -1.024 57.180 58.200 0.006 0.000 0.818 191 S CB 0.965 64.180 63.200 0.024 0.000 1.111 191 S HN 0.014 nan 8.310 nan 0.000 0.465 192 Y N 0.297 120.692 120.300 0.158 0.000 2.552 192 Y HA 0.701 5.251 4.550 -0.001 0.000 0.337 192 Y C -0.328 175.689 175.900 0.196 0.000 1.094 192 Y CA -0.092 58.145 58.100 0.227 0.000 1.028 192 Y CB 2.596 41.293 38.460 0.395 0.000 1.321 192 Y HN 1.187 nan 8.280 nan 0.000 0.456 193 S N 0.347 116.237 115.700 0.317 0.000 2.536 193 S HA 0.718 5.188 4.470 -0.001 0.000 0.271 193 S C -0.980 173.516 174.600 -0.172 0.000 1.134 193 S CA -0.954 57.289 58.200 0.073 0.000 0.897 193 S CB 0.674 63.880 63.200 0.011 0.000 1.094 193 S HN 0.950 nan 8.310 nan 0.000 0.473 194 c N 1.667 119.937 118.600 -0.551 0.000 2.319 194 c HA 0.768 5.337 4.570 -0.001 0.000 0.335 194 c C -0.248 173.558 174.090 -0.473 0.000 1.274 194 c CA -0.612 55.142 56.329 -0.958 0.000 1.806 194 c CB -0.316 41.355 42.510 -1.399 0.000 2.329 194 c HN 0.902 nan 8.230 nan 0.000 0.524 195 Q N 2.230 121.806 119.800 -0.373 0.000 2.341 195 Q HA 0.594 4.933 4.340 -0.001 0.000 0.268 195 Q C -1.087 174.790 176.000 -0.206 0.000 1.013 195 Q CA -0.406 55.267 55.803 -0.217 0.000 0.798 195 Q CB 2.358 31.014 28.738 -0.137 0.000 1.253 195 Q HN 0.741 nan 8.270 nan 0.000 0.457 196 V N 2.480 122.285 119.914 -0.181 0.000 2.370 196 V HA 0.363 4.483 4.120 -0.001 0.000 0.283 196 V C -0.067 175.951 176.094 -0.126 0.000 1.023 196 V CA -0.445 61.754 62.300 -0.169 0.000 0.857 196 V CB 1.783 33.491 31.823 -0.191 0.000 0.985 196 V HN 0.715 nan 8.190 nan 0.000 0.443 197 T N 4.786 119.272 114.554 -0.113 0.000 2.758 197 T HA 0.391 4.741 4.350 -0.001 0.000 0.285 197 T C -0.629 174.031 174.700 -0.068 0.000 0.981 197 T CA -0.204 61.848 62.100 -0.079 0.000 0.965 197 T CB 0.198 69.023 68.868 -0.072 0.000 0.927 197 T HN 0.753 nan 8.240 nan 0.000 0.448 198 H N 3.224 122.195 119.070 -0.165 0.000 2.547 198 H HA 0.217 4.773 4.556 -0.001 0.000 0.342 198 H C -0.042 175.218 175.328 -0.114 0.000 1.048 198 H CA -0.838 55.098 56.048 -0.186 0.000 1.204 198 H CB 1.164 30.799 29.762 -0.212 0.000 1.493 198 H HN 0.852 nan 8.280 nan 0.000 0.511 199 E N 4.124 123.993 120.200 -0.552 0.000 3.580 199 E HA -0.098 4.252 4.350 -0.001 0.000 0.260 199 E C 0.485 176.905 176.600 -0.300 0.000 0.828 199 E CA 1.008 57.171 56.400 -0.395 0.000 0.984 199 E CB -0.564 28.889 29.700 -0.412 0.000 0.826 199 E HN 0.945 nan 8.360 nan 0.000 0.555 200 G N 2.246 110.948 108.800 -0.164 0.000 2.130 200 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.222 200 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.222 200 G C -0.040 174.820 174.900 -0.066 0.000 1.694 200 G CA -0.106 44.935 45.100 -0.099 0.000 1.432 200 G HN 0.923 nan 8.290 nan 0.000 0.476 201 S N -0.713 114.960 115.700 -0.045 0.000 2.715 201 S HA 0.767 5.236 4.470 -0.001 0.000 0.307 201 S C -0.636 173.947 174.600 -0.028 0.000 1.119 201 S CA 0.650 58.833 58.200 -0.029 0.000 0.937 201 S CB 1.886 65.078 63.200 -0.014 0.000 1.150 201 S HN 0.901 nan 8.310 nan 0.000 0.521 202 T N 1.865 116.399 114.554 -0.033 0.000 2.779 202 T HA 0.583 4.933 4.350 -0.001 0.000 0.280 202 T C -0.910 173.761 174.700 -0.048 0.000 0.987 202 T CA -0.348 61.724 62.100 -0.046 0.000 0.966 202 T CB 0.953 69.792 68.868 -0.049 0.000 0.933 202 T HN 0.394 nan 8.240 nan 0.000 0.442 203 V N 3.713 123.589 119.914 -0.063 0.000 2.630 203 V HA 0.621 4.741 4.120 -0.001 0.000 0.305 203 V C 0.072 176.109 176.094 -0.094 0.000 1.046 203 V CA -0.752 61.508 62.300 -0.068 0.000 0.934 203 V CB 1.828 33.610 31.823 -0.069 0.000 1.003 203 V HN 0.843 nan 8.190 nan 0.000 0.451 204 E N 2.485 122.633 120.200 -0.088 0.000 2.331 204 E HA 0.626 4.976 4.350 -0.001 0.000 0.275 204 E C -1.572 174.970 176.600 -0.097 0.000 0.895 204 E CA -0.898 55.440 56.400 -0.104 0.000 0.753 204 E CB 2.437 32.090 29.700 -0.078 0.000 1.216 204 E HN 0.537 nan 8.360 nan 0.000 0.434 205 K N 1.176 121.504 120.400 -0.120 0.000 2.375 205 K HA 0.513 4.833 4.320 -0.001 0.000 0.249 205 K C -1.371 175.192 176.600 -0.060 0.000 0.942 205 K CA -0.486 55.744 56.287 -0.095 0.000 0.806 205 K CB 2.013 34.439 32.500 -0.125 0.000 1.227 205 K HN 0.572 nan 8.250 nan 0.000 0.430 206 T N -1.008 113.540 114.554 -0.011 0.000 2.906 206 T HA 0.753 5.103 4.350 -0.001 0.000 0.295 206 T C -1.256 173.507 174.700 0.104 0.000 1.061 206 T CA -0.816 61.317 62.100 0.056 0.000 1.000 206 T CB 1.464 70.364 68.868 0.052 0.000 1.103 206 T HN 0.315 nan 8.240 nan 0.000 0.486 207 V N 0.639 120.679 119.914 0.210 0.000 2.962 207 V HA 0.934 5.054 4.120 -0.001 0.000 0.313 207 V C -1.153 175.136 176.094 0.326 0.000 1.099 207 V CA -0.543 61.920 62.300 0.271 0.000 0.971 207 V CB 1.677 33.697 31.823 0.328 0.000 1.028 207 V HN 1.588 nan 8.190 nan 0.000 0.430 208 A N 5.889 128.863 122.820 0.256 0.000 2.393 208 A HA 0.971 5.290 4.320 -0.001 0.000 0.306 208 A C -2.910 174.704 177.584 0.050 0.000 1.050 208 A CA -1.717 50.384 52.037 0.107 0.000 0.724 208 A CB 1.538 20.564 19.000 0.043 0.000 1.248 208 A HN 0.749 nan 8.150 nan 0.000 0.424 209 P HA 0.251 nan 4.420 nan 0.000 0.267 209 P C 0.055 177.334 177.300 -0.036 0.000 1.195 209 P CA 0.572 63.474 63.100 -0.330 0.000 0.773 209 P CB 0.530 31.818 31.700 -0.688 0.000 0.837 210 T N 0.000 114.599 114.554 0.074 0.000 3.816 210 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 210 T CA 0.000 62.145 62.100 0.075 0.000 1.349 210 T CB 0.000 68.936 68.868 0.114 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658