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 3m3m_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLYKVYGDYR SGNCYKIKLX LNLLGLPYEW QAVDILGGDT QTEAFLAKNP DATA SEQUENCE NGKIPVLELE DGTCLWESNA ILNFLADGSQ FLPSEPRLRT QVLQWQFFEQ DATA SEQUENCE YSHEPYIAVA RFIQLYEGLP EERREEYLKL HKRGYKALDV XEKQLSRTPY DATA SEQUENCE LVGEHYSIAD IALYAYTHVA DEGGFDLSRY PGIQAWXQRV QSHPRHVPXL DATA SEQUENCE D 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.581 174.600 -0.032 0.000 1.055 0 S CA 0.000 58.207 58.200 0.011 0.000 1.107 0 S CB 0.000 nan 63.200 nan 0.000 0.593 1 L N 0.601 121.772 121.223 -0.088 0.000 2.156 1 L HA 0.237 4.577 4.340 -0.001 0.000 0.208 1 L C -0.404 176.201 176.870 -0.442 0.000 1.095 1 L CA 1.348 55.998 54.840 -0.316 0.000 0.770 1 L CB 0.081 41.856 42.059 -0.473 0.000 0.914 1 L HN 0.545 nan 8.230 nan 0.000 0.439 2 Y N -0.667 119.707 120.300 0.124 0.000 2.462 2 Y HA 0.420 4.969 4.550 -0.001 0.000 0.346 2 Y C -0.214 175.756 175.900 0.117 0.000 0.976 2 Y CA -1.203 56.974 58.100 0.127 0.000 1.044 2 Y CB 1.427 39.982 38.460 0.159 0.000 1.230 2 Y HN -0.205 nan 8.280 nan 0.000 0.455 3 K N 2.205 122.729 120.400 0.206 0.000 2.426 3 K HA 0.756 5.075 4.320 -0.001 0.000 0.254 3 K C -2.005 174.552 176.600 -0.072 0.000 0.936 3 K CA -0.598 55.714 56.287 0.042 0.000 0.801 3 K CB 1.438 33.901 32.500 -0.061 0.000 1.139 3 K HN 0.534 nan 8.250 nan 0.000 0.424 4 V N 4.986 124.776 119.914 -0.208 0.000 2.435 4 V HA 0.321 4.441 4.120 -0.001 0.000 0.290 4 V C -0.974 174.671 176.094 -0.749 0.000 1.030 4 V CA -0.740 61.304 62.300 -0.427 0.000 0.881 4 V CB 0.905 32.350 31.823 -0.631 0.000 0.983 4 V HN 0.643 nan 8.190 nan 0.000 0.445 5 Y N 3.004 123.067 120.300 -0.394 0.000 2.350 5 Y HA 0.709 5.258 4.550 -0.001 0.000 0.340 5 Y C 0.847 176.462 175.900 -0.475 0.000 1.006 5 Y CA 0.292 58.186 58.100 -0.343 0.000 1.166 5 Y CB 1.724 40.172 38.460 -0.021 0.000 1.168 5 Y HN 0.833 nan 8.280 nan 0.000 0.502 6 G N 1.740 110.222 108.800 -0.530 0.000 2.550 6 G HA2 0.357 4.317 3.960 -0.001 0.000 0.293 6 G HA3 0.357 4.317 3.960 -0.001 0.000 0.293 6 G C -2.354 172.529 174.900 -0.028 0.000 1.402 6 G CA -0.776 44.074 45.100 -0.416 0.000 0.784 6 G HN 0.350 nan 8.290 nan 0.000 0.482 7 D N -1.024 119.508 120.400 0.221 0.000 2.549 7 D HA 0.372 5.012 4.640 -0.001 0.000 0.251 7 D C 0.181 176.704 176.300 0.373 0.000 1.153 7 D CA -0.736 53.433 54.000 0.283 0.000 0.861 7 D CB 1.400 42.315 40.800 0.192 0.000 1.207 7 D HN 0.217 nan 8.370 nan 0.000 0.543 8 Y N 2.373 122.904 120.300 0.385 0.000 2.315 8 Y HA -0.065 4.485 4.550 -0.001 0.000 0.288 8 Y C 2.226 178.199 175.900 0.121 0.000 1.154 8 Y CA 0.985 59.165 58.100 0.133 0.000 1.229 8 Y CB -0.065 38.312 38.460 -0.138 0.000 0.980 8 Y HN 0.345 nan 8.280 nan 0.000 0.540 9 R N -0.319 120.363 120.500 0.303 0.000 2.280 9 R HA -0.009 4.330 4.340 -0.001 0.000 0.207 9 R C 0.910 177.371 176.300 0.268 0.000 1.043 9 R CA 0.518 56.773 56.100 0.258 0.000 1.006 9 R CB -0.090 30.399 30.300 0.315 0.000 0.885 9 R HN 0.062 nan 8.270 nan 0.000 0.467 10 S N -0.206 115.649 115.700 0.260 0.000 2.499 10 S HA 0.178 4.648 4.470 -0.001 0.000 0.275 10 S C 1.377 176.040 174.600 0.106 0.000 1.257 10 S CA -0.505 57.828 58.200 0.221 0.000 1.050 10 S CB 1.569 64.892 63.200 0.206 0.000 0.937 10 S HN 0.317 nan 8.310 nan 0.000 0.490 11 G N 4.609 113.257 108.800 -0.253 0.000 2.440 11 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 11 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 11 G C 1.202 175.957 174.900 -0.243 0.000 1.154 11 G CA 1.032 45.657 45.100 -0.792 0.000 0.767 11 G HN 0.822 nan 8.290 nan 0.000 0.552 12 N N -0.606 118.115 118.700 0.035 0.000 2.223 12 N HA -0.108 4.632 4.740 -0.001 0.000 0.185 12 N C 1.993 177.584 175.510 0.135 0.000 1.016 12 N CA 1.308 54.454 53.050 0.159 0.000 0.863 12 N CB -0.191 38.428 38.487 0.220 0.000 0.983 12 N HN 0.327 nan 8.380 nan 0.000 0.429 13 C N -0.638 118.773 119.300 0.184 0.000 2.475 13 C HA 0.010 4.470 4.460 -0.001 0.000 0.279 13 C C 2.361 177.588 174.990 0.395 0.000 1.322 13 C CA -0.315 58.862 59.018 0.265 0.000 1.734 13 C CB -1.177 26.768 27.740 0.342 0.000 2.005 13 C HN 0.491 nan 8.230 nan 0.000 0.495 14 Y N 2.687 123.097 120.300 0.184 0.000 2.193 14 Y HA -0.213 4.336 4.550 -0.001 0.000 0.285 14 Y C 2.188 178.132 175.900 0.073 0.000 1.166 14 Y CA 1.512 59.691 58.100 0.132 0.000 1.181 14 Y CB -0.675 37.829 38.460 0.074 0.000 0.976 14 Y HN 0.319 nan 8.280 nan 0.000 0.520 15 K N -0.585 119.747 120.400 -0.113 0.000 2.113 15 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 15 K C 1.797 178.282 176.600 -0.192 0.000 1.047 15 K CA 1.798 57.953 56.287 -0.220 0.000 0.928 15 K CB -0.206 32.251 32.500 -0.073 0.000 0.716 15 K HN 0.279 nan 8.250 nan 0.000 0.446 16 I N 1.240 121.777 120.570 -0.056 0.000 2.406 16 I HA -0.152 4.018 4.170 -0.001 0.000 0.249 16 I C 2.275 178.343 176.117 -0.082 0.000 1.122 16 I CA 1.175 62.430 61.300 -0.074 0.000 1.431 16 I CB -1.020 36.960 38.000 -0.033 0.000 1.087 16 I HN 0.169 nan 8.210 nan 0.000 0.424 17 K N 0.832 121.290 120.400 0.096 0.000 2.009 17 K HA -0.195 4.124 4.320 -0.001 0.000 0.210 17 K C 1.330 177.855 176.600 -0.125 0.000 1.049 17 K CA 0.943 57.245 56.287 0.025 0.000 0.929 17 K CB -0.273 32.338 32.500 0.185 0.000 0.714 17 K HN 0.032 nan 8.250 nan 0.000 0.440 21 N N 1.048 119.725 118.700 -0.039 0.000 2.188 21 N HA -0.010 4.730 4.740 -0.001 0.000 0.184 21 N C 1.757 177.246 175.510 -0.036 0.000 1.018 21 N CA 1.396 54.461 53.050 0.026 0.000 0.858 21 N CB 0.154 38.654 38.487 0.023 0.000 0.989 21 N HN 0.272 nan 8.380 nan 0.000 0.426 22 L N 0.807 121.931 121.223 -0.165 0.000 2.131 22 L HA -0.083 4.256 4.340 -0.001 0.000 0.210 22 L C 1.838 178.675 176.870 -0.055 0.000 1.092 22 L CA 0.833 55.551 54.840 -0.203 0.000 0.759 22 L CB -0.138 41.574 42.059 -0.579 0.000 0.903 22 L HN 0.108 nan 8.230 nan 0.000 0.435 23 L N -0.788 120.387 121.223 -0.079 0.000 2.607 23 L HA 0.202 4.541 4.340 -0.001 0.000 0.228 23 L C 1.310 178.219 176.870 0.065 0.000 1.123 23 L CA 0.303 55.157 54.840 0.023 0.000 0.890 23 L CB -0.101 41.941 42.059 -0.028 0.000 1.103 23 L HN 0.392 nan 8.230 nan 0.000 0.468 24 G N 0.923 109.767 108.800 0.073 0.000 2.198 24 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.260 24 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.260 24 G C 0.088 175.065 174.900 0.129 0.000 1.025 24 G CA 0.017 45.176 45.100 0.098 0.000 0.769 24 G HN 0.261 nan 8.290 nan 0.000 0.507 25 L N 1.252 122.573 121.223 0.164 0.000 2.312 25 L HA 0.506 4.845 4.340 -0.001 0.000 0.281 25 L C -1.497 175.590 176.870 0.362 0.000 1.070 25 L CA -2.227 52.764 54.840 0.250 0.000 0.805 25 L CB 1.353 43.566 42.059 0.256 0.000 1.174 25 L HN -0.029 nan 8.230 nan 0.000 0.434 26 P HA 0.296 nan 4.420 nan 0.000 0.282 26 P C -1.685 175.851 177.300 0.393 0.000 1.249 26 P CA -0.226 63.015 63.100 0.234 0.000 0.806 26 P CB 0.942 32.708 31.700 0.110 0.000 0.984 27 Y N -1.969 118.440 120.300 0.181 0.000 2.597 27 Y HA 0.609 5.158 4.550 -0.001 0.000 0.340 27 Y C -0.810 175.190 175.900 0.168 0.000 1.097 27 Y CA -1.405 56.820 58.100 0.207 0.000 1.037 27 Y CB 1.405 40.020 38.460 0.258 0.000 1.305 27 Y HN 0.367 nan 8.280 nan 0.000 0.463 28 E N 2.547 122.912 120.200 0.275 0.000 2.191 28 E HA 0.207 4.557 4.350 -0.001 0.000 0.274 28 E C -1.795 175.015 176.600 0.350 0.000 0.948 28 E CA -0.893 55.619 56.400 0.187 0.000 0.802 28 E CB 1.355 31.103 29.700 0.079 0.000 1.137 28 E HN 0.773 nan 8.360 nan 0.000 0.397 29 W N 4.922 126.296 121.300 0.123 0.000 2.417 29 W HA 0.248 4.907 4.660 -0.001 0.000 0.315 29 W C -1.183 175.301 176.519 -0.058 0.000 1.045 29 W CA -0.677 56.713 57.345 0.074 0.000 1.221 29 W CB 1.715 31.287 29.460 0.186 0.000 1.309 29 W HN 0.553 nan 8.180 nan 0.000 0.453 30 Q N 4.906 124.512 119.800 -0.323 0.000 2.368 30 Q HA 0.509 4.848 4.340 -0.001 0.000 0.256 30 Q C -0.535 175.355 176.000 -0.184 0.000 0.980 30 Q CA -0.176 55.487 55.803 -0.234 0.000 0.887 30 Q CB 1.224 29.681 28.738 -0.469 0.000 1.221 30 Q HN 0.422 nan 8.270 nan 0.000 0.458 31 A N 3.601 126.474 122.820 0.089 0.000 2.511 31 A HA 0.471 4.791 4.320 -0.001 0.000 0.242 31 A C -0.599 177.028 177.584 0.071 0.000 1.069 31 A CA -0.249 51.872 52.037 0.140 0.000 0.763 31 A CB 0.446 19.568 19.000 0.203 0.000 1.001 31 A HN 0.595 nan 8.150 nan 0.000 0.498 32 V N 3.317 123.260 119.914 0.047 0.000 2.540 32 V HA 0.305 4.425 4.120 -0.001 0.000 0.302 32 V C -0.596 175.498 176.094 0.001 0.000 1.035 32 V CA -0.648 61.655 62.300 0.004 0.000 0.873 32 V CB 1.901 33.694 31.823 -0.051 0.000 0.992 32 V HN 0.942 nan 8.190 nan 0.000 0.428 33 D N 3.843 124.234 120.400 -0.015 0.000 2.427 33 D HA 0.398 5.038 4.640 -0.001 0.000 0.226 33 D C 0.763 177.032 176.300 -0.052 0.000 1.076 33 D CA -0.183 53.819 54.000 0.003 0.000 0.849 33 D CB 1.384 42.200 40.800 0.027 0.000 1.052 33 D HN 0.431 nan 8.370 nan 0.000 0.515 34 I N 3.050 123.584 120.570 -0.059 0.000 2.286 34 I HA -0.186 3.984 4.170 -0.001 0.000 0.245 34 I C 2.142 178.219 176.117 -0.065 0.000 1.104 34 I CA 0.346 61.578 61.300 -0.114 0.000 1.397 34 I CB 0.041 37.967 38.000 -0.123 0.000 1.072 34 I HN 0.378 nan 8.210 nan 0.000 0.417 35 L N 1.027 122.248 121.223 -0.003 0.000 2.131 35 L HA -0.078 4.262 4.340 -0.001 0.000 0.210 35 L C 2.191 179.065 176.870 0.007 0.000 1.092 35 L CA 1.905 56.759 54.840 0.024 0.000 0.759 35 L CB -0.978 41.129 42.059 0.080 0.000 0.903 35 L HN 0.183 nan 8.230 nan 0.000 0.435 36 G N -1.830 106.972 108.800 0.003 0.000 2.776 36 G HA2 0.243 4.203 3.960 -0.001 0.000 0.209 36 G HA3 0.243 4.203 3.960 -0.001 0.000 0.209 36 G C 1.165 176.051 174.900 -0.025 0.000 1.145 36 G CA 0.444 45.542 45.100 -0.002 0.000 0.791 36 G HN 0.852 nan 8.290 nan 0.000 0.530 37 G N -0.040 108.728 108.800 -0.052 0.000 2.163 37 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.213 37 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.213 37 G C 0.737 175.572 174.900 -0.108 0.000 0.991 37 G CA 0.459 45.517 45.100 -0.070 0.000 0.653 37 G HN 0.314 nan 8.290 nan 0.000 0.518 38 D N 0.518 120.833 120.400 -0.141 0.000 2.269 38 D HA 0.022 4.661 4.640 -0.001 0.000 0.208 38 D C 2.604 178.677 176.300 -0.378 0.000 0.963 38 D CA 1.831 55.725 54.000 -0.176 0.000 0.864 38 D CB -0.139 40.570 40.800 -0.153 0.000 0.936 38 D HN 0.650 nan 8.370 nan 0.000 0.505 39 T N -2.798 111.454 114.554 -0.503 0.000 3.107 39 T HA 0.093 4.443 4.350 -0.001 0.000 0.249 39 T C 1.318 175.839 174.700 -0.299 0.000 1.096 39 T CA 0.038 61.632 62.100 -0.843 0.000 1.012 39 T CB 0.132 68.537 68.868 -0.771 0.000 0.977 39 T HN 0.046 nan 8.240 nan 0.000 0.527 40 Q N 1.864 121.566 119.800 -0.163 0.000 2.219 40 Q HA 0.167 4.506 4.340 -0.001 0.000 0.209 40 Q C 0.510 176.496 176.000 -0.024 0.000 0.854 40 Q CA -0.125 55.637 55.803 -0.069 0.000 0.960 40 Q CB 0.715 29.410 28.738 -0.072 0.000 1.116 40 Q HN 0.688 nan 8.270 nan 0.000 0.500 41 T N -2.067 112.488 114.554 0.001 0.000 2.882 41 T HA 0.135 4.484 4.350 -0.001 0.000 0.287 41 T C 1.099 175.819 174.700 0.033 0.000 1.014 41 T CA -0.626 61.485 62.100 0.019 0.000 1.049 41 T CB 1.364 70.250 68.868 0.030 0.000 1.001 41 T HN -0.058 nan 8.240 nan 0.000 0.525 42 E N 0.949 121.153 120.200 0.007 0.000 2.153 42 E HA -0.101 4.249 4.350 -0.001 0.000 0.194 42 E C 2.405 178.991 176.600 -0.024 0.000 0.988 42 E CA 1.317 57.710 56.400 -0.012 0.000 0.811 42 E CB -0.765 28.924 29.700 -0.018 0.000 0.746 42 E HN 0.844 nan 8.360 nan 0.000 0.466 43 A N 0.888 123.704 122.820 -0.006 0.000 1.877 43 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 43 A C 2.061 179.602 177.584 -0.073 0.000 1.186 43 A CA 1.250 53.271 52.037 -0.028 0.000 0.620 43 A CB -0.783 18.223 19.000 0.010 0.000 0.822 43 A HN 0.265 nan 8.150 nan 0.000 0.443 44 F N 0.388 120.247 119.950 -0.152 0.000 2.146 44 F HA -0.045 4.481 4.527 -0.001 0.000 0.298 44 F C 1.895 177.558 175.800 -0.228 0.000 1.096 44 F CA 1.477 59.346 58.000 -0.218 0.000 1.275 44 F CB -0.204 38.685 39.000 -0.184 0.000 1.008 44 F HN 0.117 nan 8.300 nan 0.000 0.480 45 L N -0.205 120.984 121.223 -0.056 0.000 2.191 45 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 45 L C 2.672 179.399 176.870 -0.238 0.000 1.103 45 L CA 0.928 55.683 54.840 -0.142 0.000 0.769 45 L CB -1.099 40.924 42.059 -0.060 0.000 0.908 45 L HN 0.216 nan 8.230 nan 0.000 0.438 46 A N 0.142 122.836 122.820 -0.211 0.000 2.019 46 A HA -0.192 4.128 4.320 -0.001 0.000 0.219 46 A C 2.314 179.738 177.584 -0.266 0.000 1.164 46 A CA 1.541 53.463 52.037 -0.192 0.000 0.644 46 A CB -0.206 18.709 19.000 -0.142 0.000 0.805 46 A HN 0.384 nan 8.150 nan 0.000 0.449 47 K N -1.473 118.650 120.400 -0.461 0.000 2.128 47 K HA 0.024 4.344 4.320 -0.001 0.000 0.202 47 K C 0.147 176.431 176.600 -0.527 0.000 1.050 47 K CA 0.759 56.734 56.287 -0.520 0.000 0.966 47 K CB 0.134 32.138 32.500 -0.827 0.000 0.759 47 K HN 0.386 nan 8.250 nan 0.000 0.454 48 N N 0.296 118.512 118.700 -0.807 0.000 2.549 48 N HA 0.131 4.871 4.740 -0.001 0.000 0.281 48 N C -2.490 172.578 175.510 -0.737 0.000 1.084 48 N CA -2.122 50.346 53.050 -0.969 0.000 0.862 48 N CB 1.672 39.587 38.487 -0.954 0.000 1.333 48 N HN -0.228 nan 8.380 nan 0.000 0.523 49 P HA -0.047 nan 4.420 nan 0.000 0.225 49 P C 0.546 177.612 177.300 -0.390 0.000 1.148 49 P CA 0.828 63.703 63.100 -0.375 0.000 0.779 49 P CB 0.461 32.030 31.700 -0.219 0.000 0.780 50 N N -0.096 118.202 118.700 -0.670 0.000 2.467 50 N HA 0.041 4.781 4.740 -0.001 0.000 0.184 50 N C 1.148 176.504 175.510 -0.258 0.000 1.106 50 N CA 0.982 53.758 53.050 -0.456 0.000 0.892 50 N CB -0.621 37.504 38.487 -0.603 0.000 0.969 50 N HN 0.084 nan 8.380 nan 0.000 0.454 51 G N 0.228 108.922 108.800 -0.175 0.000 2.160 51 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.244 51 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.244 51 G C -0.312 174.608 174.900 0.034 0.000 1.022 51 G CA 0.335 45.455 45.100 0.034 0.000 0.741 51 G HN 0.415 nan 8.290 nan 0.000 0.508 52 K N -0.343 120.115 120.400 0.097 0.000 2.385 52 K HA 0.732 5.052 4.320 -0.001 0.000 0.248 52 K C 0.624 177.351 176.600 0.212 0.000 0.955 52 K CA -1.006 55.317 56.287 0.059 0.000 0.816 52 K CB 2.008 34.519 32.500 0.017 0.000 1.250 52 K HN 0.378 nan 8.250 nan 0.000 0.434 53 I N -0.740 119.900 120.570 0.115 0.000 2.577 53 I HA 0.553 4.722 4.170 -0.001 0.000 0.305 53 I C -2.336 173.847 176.117 0.110 0.000 0.986 53 I CA -2.456 58.936 61.300 0.155 0.000 1.189 53 I CB 1.378 39.419 38.000 0.068 0.000 1.355 53 I HN 0.378 nan 8.210 nan 0.000 0.476 54 P HA 0.356 nan 4.420 nan 0.000 0.282 54 P C -0.945 176.420 177.300 0.108 0.000 1.259 54 P CA -0.391 62.744 63.100 0.058 0.000 0.826 54 P CB 2.306 34.003 31.700 -0.004 0.000 1.064 55 V N 2.298 122.271 119.914 0.098 0.000 2.604 55 V HA 0.327 4.447 4.120 -0.001 0.000 0.305 55 V C -0.105 176.043 176.094 0.092 0.000 1.043 55 V CA -0.775 61.580 62.300 0.091 0.000 0.888 55 V CB 1.807 33.614 31.823 -0.028 0.000 0.995 55 V HN 0.428 nan 8.190 nan 0.000 0.429 56 L N 3.936 125.189 121.223 0.050 0.000 2.305 56 L HA 0.613 4.952 4.340 -0.001 0.000 0.284 56 L C -0.242 176.669 176.870 0.068 0.000 1.013 56 L CA 0.171 55.033 54.840 0.036 0.000 0.819 56 L CB 1.407 43.448 42.059 -0.031 0.000 1.227 56 L HN 0.828 nan 8.230 nan 0.000 0.417 57 E N 5.293 125.579 120.200 0.143 0.000 2.151 57 E HA 0.471 4.821 4.350 -0.001 0.000 0.275 57 E C -1.224 175.456 176.600 0.133 0.000 0.936 57 E CA -0.659 55.822 56.400 0.135 0.000 0.777 57 E CB 1.055 30.902 29.700 0.245 0.000 1.108 57 E HN 0.716 nan 8.360 nan 0.000 0.401 58 L N 3.104 124.378 121.223 0.085 0.000 2.469 58 L HA 0.268 4.608 4.340 -0.001 0.000 0.253 58 L C 1.644 178.533 176.870 0.032 0.000 1.143 58 L CA -0.434 54.456 54.840 0.083 0.000 0.804 58 L CB 0.526 42.624 42.059 0.064 0.000 1.214 58 L HN 0.726 nan 8.230 nan 0.000 0.476 59 E N 0.486 120.682 120.200 -0.006 0.000 2.209 59 E HA -0.240 4.110 4.350 -0.001 0.000 0.196 59 E C 0.902 177.502 176.600 0.001 0.000 0.993 59 E CA 1.508 57.899 56.400 -0.015 0.000 0.819 59 E CB 0.178 29.851 29.700 -0.044 0.000 0.745 59 E HN 0.781 nan 8.360 nan 0.000 0.477 60 D N -1.770 118.633 120.400 0.005 0.000 2.340 60 D HA 0.044 4.684 4.640 -0.001 0.000 0.220 60 D C 1.203 177.506 176.300 0.004 0.000 1.039 60 D CA 0.785 54.788 54.000 0.005 0.000 0.866 60 D CB 0.409 41.212 40.800 0.005 0.000 0.913 60 D HN 0.273 nan 8.370 nan 0.000 0.523 61 G N -0.558 108.248 108.800 0.010 0.000 2.213 61 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.236 61 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.236 61 G C 0.480 175.377 174.900 -0.005 0.000 0.991 61 G CA 0.145 45.250 45.100 0.009 0.000 0.629 61 G HN 0.442 nan 8.290 nan 0.000 0.517 62 T N 1.114 115.660 114.554 -0.014 0.000 2.934 62 T HA 0.371 4.721 4.350 -0.001 0.000 0.306 62 T C 0.371 175.045 174.700 -0.043 0.000 1.042 62 T CA 0.750 62.828 62.100 -0.037 0.000 1.145 62 T CB 1.022 69.857 68.868 -0.055 0.000 0.982 62 T HN 0.464 nan 8.240 nan 0.000 0.544 63 C N 4.994 124.266 119.300 -0.047 0.000 2.345 63 C HA 0.604 5.063 4.460 -0.001 0.000 0.323 63 C C 0.076 175.045 174.990 -0.035 0.000 1.276 63 C CA -0.974 58.026 59.018 -0.030 0.000 1.543 63 C CB -0.242 27.473 27.740 -0.041 0.000 2.211 63 C HN 0.760 nan 8.230 nan 0.000 0.493 64 L N 4.646 125.817 121.223 -0.087 0.000 2.329 64 L HA 0.710 5.050 4.340 -0.001 0.000 0.279 64 L C -0.124 176.735 176.870 -0.018 0.000 1.014 64 L CA -0.282 54.442 54.840 -0.193 0.000 0.814 64 L CB 1.003 42.860 42.059 -0.336 0.000 1.257 64 L HN 0.758 nan 8.230 nan 0.000 0.424 65 W N 0.855 122.086 121.300 -0.116 0.000 3.055 65 W HA 0.622 5.282 4.660 0.001 0.000 0.340 65 W C -0.949 175.540 176.519 -0.050 0.000 1.180 65 W CA -0.791 56.504 57.345 -0.083 0.000 1.077 65 W CB 1.017 30.424 29.460 -0.089 0.000 1.479 65 W HN 0.432 nan 8.180 nan 0.000 0.593 66 E N 0.609 120.995 120.200 0.310 0.000 7.439 66 E HA -0.187 4.162 4.350 -0.001 0.000 0.300 66 E C 1.097 177.737 176.600 0.067 0.000 0.813 66 E CA 0.988 57.485 56.400 0.162 0.000 1.419 66 E CB -0.942 28.791 29.700 0.056 0.000 0.921 66 E HN 0.635 nan 8.360 nan 0.000 0.266 67 S N 2.153 117.902 115.700 0.081 0.000 2.374 67 S HA -0.238 4.232 4.470 -0.001 0.000 0.227 67 S C 1.289 175.892 174.600 0.004 0.000 1.037 67 S CA 1.543 59.770 58.200 0.044 0.000 1.024 67 S CB 0.006 63.249 63.200 0.071 0.000 0.861 67 S HN 0.455 nan 8.310 nan 0.000 0.456 68 N N 2.313 121.010 118.700 -0.005 0.000 2.331 68 N HA 0.214 4.954 4.740 -0.001 0.000 0.180 68 N C 1.790 177.256 175.510 -0.074 0.000 1.019 68 N CA 1.180 54.197 53.050 -0.055 0.000 0.881 68 N CB -0.762 37.662 38.487 -0.105 0.000 0.972 68 N HN 0.645 nan 8.380 nan 0.000 0.435 69 A N 0.619 123.400 122.820 -0.066 0.000 1.930 69 A HA 0.062 4.382 4.320 -0.001 0.000 0.215 69 A C 2.200 179.765 177.584 -0.030 0.000 1.176 69 A CA 0.507 52.504 52.037 -0.067 0.000 0.632 69 A CB -0.430 18.499 19.000 -0.119 0.000 0.819 69 A HN 0.169 nan 8.150 nan 0.000 0.445 70 I N -0.073 120.476 120.570 -0.036 0.000 2.226 70 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 70 I C 2.308 178.432 176.117 0.011 0.000 1.100 70 I CA 1.016 62.311 61.300 -0.009 0.000 1.374 70 I CB -0.340 37.638 38.000 -0.036 0.000 1.057 70 I HN 0.286 nan 8.210 nan 0.000 0.413 71 L N 0.323 121.524 121.223 -0.037 0.000 2.042 71 L HA -0.255 4.085 4.340 -0.001 0.000 0.210 71 L C 2.387 179.230 176.870 -0.045 0.000 1.076 71 L CA 1.451 56.248 54.840 -0.073 0.000 0.749 71 L CB -0.826 41.179 42.059 -0.089 0.000 0.893 71 L HN 0.370 nan 8.230 nan 0.000 0.432 72 N N -0.214 118.478 118.700 -0.014 0.000 2.120 72 N HA -0.229 4.510 4.740 -0.001 0.000 0.188 72 N C 1.869 177.404 175.510 0.041 0.000 1.024 72 N CA 1.569 54.622 53.050 0.005 0.000 0.852 72 N CB -0.233 38.259 38.487 0.009 0.000 1.003 72 N HN 0.206 nan 8.380 nan 0.000 0.424 73 F N 2.153 122.056 119.950 -0.079 0.000 2.102 73 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 73 F C 2.182 177.937 175.800 -0.075 0.000 1.105 73 F CA 1.102 59.063 58.000 -0.065 0.000 1.239 73 F CB -0.428 38.529 39.000 -0.071 0.000 0.991 73 F HN -0.073 nan 8.300 nan 0.000 0.474 74 L N -0.305 120.866 121.223 -0.086 0.000 2.141 74 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 74 L C 2.582 179.325 176.870 -0.211 0.000 1.094 74 L CA 1.104 55.801 54.840 -0.239 0.000 0.763 74 L CB -0.991 40.947 42.059 -0.203 0.000 0.908 74 L HN 0.245 nan 8.230 nan 0.000 0.437 75 A N -1.060 121.675 122.820 -0.141 0.000 2.132 75 A HA -0.073 4.246 4.320 -0.001 0.000 0.213 75 A C 0.701 178.252 177.584 -0.055 0.000 1.154 75 A CA -0.039 51.959 52.037 -0.065 0.000 0.753 75 A CB -0.421 18.558 19.000 -0.034 0.000 0.826 75 A HN 0.355 nan 8.150 nan 0.000 0.469 76 D N -1.112 119.223 120.400 -0.109 0.000 2.424 76 D HA 0.373 5.012 4.640 -0.001 0.000 0.244 76 D C 1.270 177.520 176.300 -0.083 0.000 1.134 76 D CA 1.492 55.442 54.000 -0.084 0.000 0.881 76 D CB 0.288 41.030 40.800 -0.098 0.000 1.191 76 D HN 0.506 nan 8.370 nan 0.000 0.445 77 G N 2.326 111.091 108.800 -0.058 0.000 2.179 77 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.260 77 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.260 77 G C 0.378 175.248 174.900 -0.050 0.000 0.977 77 G CA 0.607 45.674 45.100 -0.054 0.000 0.641 77 G HN 1.051 nan 8.290 nan 0.000 0.533 78 S N -0.708 114.969 115.700 -0.038 0.000 2.767 78 S HA 0.610 5.079 4.470 -0.001 0.000 0.300 78 S C 1.316 175.843 174.600 -0.121 0.000 1.123 78 S CA 0.420 58.598 58.200 -0.037 0.000 0.992 78 S CB 1.536 64.792 63.200 0.094 0.000 1.138 78 S HN 0.640 nan 8.310 nan 0.000 0.550 79 Q N -0.080 119.555 119.800 -0.274 0.000 2.488 79 Q HA -0.002 4.338 4.340 -0.001 0.000 0.211 79 Q C 0.422 176.122 176.000 -0.500 0.000 0.967 79 Q CA 1.081 56.638 55.803 -0.410 0.000 0.926 79 Q CB -0.736 27.683 28.738 -0.532 0.000 0.992 79 Q HN 0.753 nan 8.270 nan 0.000 0.506 80 F N 0.543 120.403 119.950 -0.151 0.000 2.797 80 F HA 0.264 4.791 4.527 -0.000 0.000 0.302 80 F C 0.460 176.168 175.800 -0.154 0.000 1.130 80 F CA -0.223 57.651 58.000 -0.210 0.000 1.387 80 F CB 0.507 39.334 39.000 -0.289 0.000 1.107 80 F HN 0.022 nan 8.300 nan 0.000 0.577 81 L N 1.432 122.664 121.223 0.016 0.000 2.504 81 L HA 0.577 4.917 4.340 -0.001 0.000 0.265 81 L C -2.884 173.968 176.870 -0.029 0.000 0.975 81 L CA -2.392 52.450 54.840 0.003 0.000 0.864 81 L CB 0.996 43.056 42.059 0.002 0.000 1.212 81 L HN -0.294 nan 8.230 nan 0.000 0.416 82 P HA 0.250 nan 4.420 nan 0.000 0.269 82 P C 0.197 177.483 177.300 -0.024 0.000 1.209 82 P CA 0.001 63.077 63.100 -0.039 0.000 0.776 82 P CB 0.792 32.486 31.700 -0.010 0.000 0.876 83 S N -0.046 115.633 115.700 -0.034 0.000 2.486 83 S HA 0.032 4.502 4.470 -0.001 0.000 0.220 83 S C 0.332 174.926 174.600 -0.010 0.000 1.011 83 S CA -0.068 58.119 58.200 -0.021 0.000 0.921 83 S CB -0.581 62.601 63.200 -0.030 0.000 0.785 83 S HN 0.396 nan 8.310 nan 0.000 0.517 84 E N 3.438 123.632 120.200 -0.010 0.000 2.417 84 E HA 0.160 4.510 4.350 -0.001 0.000 0.261 84 E C -1.806 174.801 176.600 0.012 0.000 1.000 84 E CA -1.427 54.973 56.400 0.000 0.000 0.919 84 E CB 0.288 29.989 29.700 0.002 0.000 0.955 84 E HN 0.180 nan 8.360 nan 0.000 0.455 85 P HA -0.208 nan 4.420 nan 0.000 0.216 85 P C 0.836 178.152 177.300 0.026 0.000 1.153 85 P CA 1.374 64.485 63.100 0.018 0.000 0.858 85 P CB 0.241 31.949 31.700 0.013 0.000 0.789 86 R N -0.859 119.657 120.500 0.026 0.000 2.081 86 R HA -0.048 4.292 4.340 -0.001 0.000 0.235 86 R C 2.365 178.695 176.300 0.050 0.000 1.131 86 R CA 1.152 57.272 56.100 0.034 0.000 0.960 86 R CB -0.934 29.385 30.300 0.032 0.000 0.856 86 R HN 0.258 nan 8.270 nan 0.000 0.436 87 L N -0.262 120.991 121.223 0.051 0.000 2.131 87 L HA -0.056 4.283 4.340 -0.001 0.000 0.206 87 L C 2.723 179.638 176.870 0.074 0.000 1.087 87 L CA 0.902 55.785 54.840 0.070 0.000 0.767 87 L CB -0.378 41.716 42.059 0.057 0.000 0.917 87 L HN 0.137 nan 8.230 nan 0.000 0.441 88 R N -0.027 120.505 120.500 0.053 0.000 2.091 88 R HA -0.166 4.174 4.340 -0.001 0.000 0.238 88 R C 2.147 178.492 176.300 0.074 0.000 1.136 88 R CA 2.041 58.174 56.100 0.055 0.000 0.959 88 R CB -0.231 30.091 30.300 0.037 0.000 0.856 88 R HN 0.233 nan 8.270 nan 0.000 0.437 89 T N 0.678 115.272 114.554 0.068 0.000 2.821 89 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 89 T C 1.686 176.437 174.700 0.083 0.000 1.046 89 T CA 1.326 63.469 62.100 0.073 0.000 1.139 89 T CB -0.075 68.820 68.868 0.046 0.000 0.871 89 T HN 0.421 nan 8.240 nan 0.000 0.454 90 Q N 0.267 120.124 119.800 0.094 0.000 2.119 90 Q HA -0.042 4.297 4.340 -0.001 0.000 0.201 90 Q C 2.551 178.691 176.000 0.233 0.000 0.972 90 Q CA 0.949 56.829 55.803 0.128 0.000 0.847 90 Q CB -0.348 28.497 28.738 0.179 0.000 0.903 90 Q HN 0.324 nan 8.270 nan 0.000 0.433 91 V N 1.257 121.300 119.914 0.215 0.000 2.287 91 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 91 V C 2.150 178.354 176.094 0.183 0.000 1.053 91 V CA 1.660 64.097 62.300 0.228 0.000 1.027 91 V CB -0.473 31.432 31.823 0.137 0.000 0.646 91 V HN 0.365 nan 8.190 nan 0.000 0.447 92 L N -0.425 120.875 121.223 0.128 0.000 2.141 92 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 92 L C 2.618 179.602 176.870 0.191 0.000 1.094 92 L CA 1.670 56.570 54.840 0.101 0.000 0.763 92 L CB -0.604 41.586 42.059 0.218 0.000 0.908 92 L HN 0.447 nan 8.230 nan 0.000 0.437 93 Q N 0.025 119.910 119.800 0.141 0.000 2.030 93 Q HA -0.251 4.088 4.340 -0.001 0.000 0.204 93 Q C 2.171 178.149 176.000 -0.037 0.000 0.986 93 Q CA 2.242 58.055 55.803 0.016 0.000 0.843 93 Q CB -0.291 28.314 28.738 -0.222 0.000 0.904 93 Q HN 0.490 nan 8.270 nan 0.000 0.420 94 W N 0.983 122.348 121.300 0.107 0.000 2.363 94 W HA -0.148 4.511 4.660 -0.001 0.000 0.296 94 W C 2.488 179.126 176.519 0.198 0.000 1.212 94 W CA 1.138 58.553 57.345 0.117 0.000 1.260 94 W CB 0.001 29.485 29.460 0.040 0.000 1.131 94 W HN 0.341 nan 8.180 nan 0.000 0.530 95 Q N -1.009 118.941 119.800 0.249 0.000 2.079 95 Q HA -0.173 4.167 4.340 -0.001 0.000 0.200 95 Q C 1.973 177.968 176.000 -0.007 0.000 0.974 95 Q CA 1.411 57.246 55.803 0.053 0.000 0.840 95 Q CB -0.658 27.984 28.738 -0.160 0.000 0.898 95 Q HN 0.294 nan 8.270 nan 0.000 0.430 96 F N -0.137 119.910 119.950 0.162 0.000 2.146 96 F HA -0.163 4.364 4.527 -0.001 0.000 0.298 96 F C 2.050 177.968 175.800 0.197 0.000 1.096 96 F CA 0.844 58.926 58.000 0.137 0.000 1.275 96 F CB -0.653 38.389 39.000 0.071 0.000 1.008 96 F HN 0.070 nan 8.300 nan 0.000 0.480 97 F N 1.250 121.331 119.950 0.219 0.000 2.161 97 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 97 F C 2.498 178.434 175.800 0.227 0.000 1.089 97 F CA 1.917 60.024 58.000 0.179 0.000 1.282 97 F CB -0.447 38.579 39.000 0.043 0.000 1.010 97 F HN 0.020 nan 8.300 nan 0.000 0.485 98 E N 0.019 120.364 120.200 0.242 0.000 2.106 98 E HA -0.217 4.133 4.350 -0.001 0.000 0.192 98 E C 1.963 178.589 176.600 0.042 0.000 0.984 98 E CA 1.256 57.691 56.400 0.059 0.000 0.806 98 E CB -0.213 29.582 29.700 0.160 0.000 0.750 98 E HN 0.528 nan 8.360 nan 0.000 0.458 99 Q N -0.961 118.900 119.800 0.100 0.000 2.230 99 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 99 Q C 1.631 177.659 176.000 0.047 0.000 0.963 99 Q CA 0.894 56.749 55.803 0.087 0.000 0.866 99 Q CB -0.114 28.713 28.738 0.148 0.000 0.931 99 Q HN 0.420 nan 8.270 nan 0.000 0.452 100 Y N -0.400 119.890 120.300 -0.018 0.000 2.396 100 Y HA 0.088 4.638 4.550 -0.000 0.000 0.292 100 Y C 1.910 177.770 175.900 -0.067 0.000 1.128 100 Y CA 0.881 58.968 58.100 -0.022 0.000 1.194 100 Y CB 0.607 39.097 38.460 0.050 0.000 1.124 100 Y HN -0.094 nan 8.280 nan 0.000 0.543 101 S N -1.579 114.086 115.700 -0.059 0.000 2.526 101 S HA 0.073 4.542 4.470 -0.001 0.000 0.220 101 S C 1.127 175.683 174.600 -0.074 0.000 1.017 101 S CA 0.010 58.180 58.200 -0.050 0.000 0.930 101 S CB 0.153 63.227 63.200 -0.210 0.000 0.856 101 S HN 0.594 nan 8.310 nan 0.000 0.497 102 H N 0.738 119.597 119.070 -0.351 0.000 2.027 102 H HA 0.290 4.846 4.556 -0.001 0.000 0.209 102 H C 1.809 176.968 175.328 -0.281 0.000 0.903 102 H CA 0.366 56.248 56.048 -0.278 0.000 1.078 102 H CB -0.045 29.505 29.762 -0.354 0.000 1.248 102 H HN 0.130 nan 8.280 nan 0.000 0.432 103 E N 1.106 121.240 120.200 -0.110 0.000 2.086 103 E HA -0.129 4.220 4.350 -0.001 0.000 0.200 103 E C -0.830 175.477 176.600 -0.488 0.000 1.012 103 E CA 1.603 57.842 56.400 -0.269 0.000 0.812 103 E CB -1.081 28.555 29.700 -0.106 0.000 0.743 103 E HN 0.415 nan 8.360 nan 0.000 0.453 104 P HA -0.084 nan 4.420 nan 0.000 0.230 104 P C 0.366 177.196 177.300 -0.783 0.000 1.158 104 P CA 1.069 63.729 63.100 -0.734 0.000 0.769 104 P CB -0.131 30.975 31.700 -0.989 0.000 0.807 105 Y N -2.013 118.151 120.300 -0.225 0.000 2.422 105 Y HA 0.086 4.635 4.550 -0.001 0.000 0.291 105 Y C 2.251 178.068 175.900 -0.139 0.000 1.144 105 Y CA 0.097 58.109 58.100 -0.146 0.000 1.208 105 Y CB -1.021 37.351 38.460 -0.147 0.000 1.195 105 Y HN -0.216 nan 8.280 nan 0.000 0.535 106 I N 0.279 120.663 120.570 -0.310 0.000 2.233 106 I HA -0.178 3.992 4.170 -0.001 0.000 0.243 106 I C 2.455 178.445 176.117 -0.212 0.000 1.093 106 I CA 1.592 62.655 61.300 -0.394 0.000 1.380 106 I CB -1.683 35.865 38.000 -0.753 0.000 1.067 106 I HN 0.171 nan 8.210 nan 0.000 0.413 107 A N 0.734 123.261 122.820 -0.487 0.000 1.898 107 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 107 A C 2.507 180.000 177.584 -0.151 0.000 1.181 107 A CA 1.504 53.177 52.037 -0.607 0.000 0.620 107 A CB -0.853 17.432 19.000 -1.192 0.000 0.819 107 A HN 0.243 nan 8.150 nan 0.000 0.442 108 V N -0.175 119.665 119.914 -0.123 0.000 2.453 108 V HA -0.164 3.955 4.120 -0.001 0.000 0.247 108 V C 3.005 179.210 176.094 0.185 0.000 1.048 108 V CA 1.622 63.940 62.300 0.029 0.000 1.049 108 V CB -1.160 30.636 31.823 -0.045 0.000 0.672 108 V HN 0.590 nan 8.190 nan 0.000 0.457 109 A N 0.643 123.573 122.820 0.183 0.000 1.902 109 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 109 A C 2.402 180.183 177.584 0.328 0.000 1.181 109 A CA 2.194 54.379 52.037 0.248 0.000 0.623 109 A CB -0.572 18.551 19.000 0.204 0.000 0.818 109 A HN 0.526 nan 8.150 nan 0.000 0.443 110 R N -1.723 118.959 120.500 0.303 0.000 2.081 110 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 110 R C 1.944 178.452 176.300 0.347 0.000 1.131 110 R CA 1.856 58.142 56.100 0.310 0.000 0.960 110 R CB -0.506 29.981 30.300 0.312 0.000 0.856 110 R HN 0.456 nan 8.270 nan 0.000 0.436 111 F N 1.234 121.305 119.950 0.201 0.000 2.102 111 F HA -0.147 4.379 4.527 -0.002 0.000 0.298 111 F C 1.877 177.799 175.800 0.203 0.000 1.105 111 F CA 1.611 59.726 58.000 0.192 0.000 1.239 111 F CB -0.249 38.746 39.000 -0.009 0.000 0.991 111 F HN -0.018 nan 8.300 nan 0.000 0.474 112 I N 0.034 120.711 120.570 0.178 0.000 2.163 112 I HA -0.354 3.815 4.170 -0.001 0.000 0.243 112 I C 2.582 178.668 176.117 -0.052 0.000 1.085 112 I CA 2.033 63.361 61.300 0.047 0.000 1.347 112 I CB -0.596 37.521 38.000 0.196 0.000 1.044 112 I HN 0.325 nan 8.210 nan 0.000 0.408 113 Q N 0.524 120.350 119.800 0.044 0.000 2.008 113 Q HA -0.198 4.142 4.340 -0.001 0.000 0.196 113 Q C 2.265 178.239 176.000 -0.042 0.000 0.973 113 Q CA 1.323 57.109 55.803 -0.029 0.000 0.826 113 Q CB 0.001 28.791 28.738 0.086 0.000 0.894 113 Q HN 0.374 nan 8.270 nan 0.000 0.439 114 L N -0.397 120.836 121.223 0.016 0.000 2.095 114 L HA -0.062 4.277 4.340 -0.001 0.000 0.204 114 L C 1.614 178.365 176.870 -0.197 0.000 1.080 114 L CA 1.658 56.459 54.840 -0.065 0.000 0.759 114 L CB -0.337 41.719 42.059 -0.005 0.000 0.914 114 L HN 0.286 nan 8.230 nan 0.000 0.439 115 Y N -0.586 119.553 120.300 -0.269 0.000 2.397 115 Y HA 0.061 4.611 4.550 -0.001 0.000 0.292 115 Y C 2.076 177.729 175.900 -0.412 0.000 1.115 115 Y CA 1.017 58.879 58.100 -0.398 0.000 1.208 115 Y CB 0.277 38.301 38.460 -0.727 0.000 1.046 115 Y HN 0.230 nan 8.280 nan 0.000 0.552 116 E N -1.192 118.835 120.200 -0.289 0.000 2.526 116 E HA 0.182 4.531 4.350 -0.001 0.000 0.208 116 E C 1.130 177.643 176.600 -0.146 0.000 0.997 116 E CA 0.393 56.665 56.400 -0.214 0.000 0.961 116 E CB 0.745 30.305 29.700 -0.232 0.000 1.030 116 E HN 0.434 nan 8.360 nan 0.000 0.483 117 G N 2.034 110.748 108.800 -0.143 0.000 2.179 117 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.257 117 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.257 117 G C 0.498 175.309 174.900 -0.148 0.000 1.010 117 G CA 0.542 45.567 45.100 -0.127 0.000 0.736 117 G HN 0.406 nan 8.290 nan 0.000 0.513 118 L N -1.960 119.153 121.223 -0.183 0.000 3.573 118 L HA -0.104 4.235 4.340 -0.001 0.000 0.578 118 L C -1.565 175.186 176.870 -0.198 0.000 1.299 118 L CA 0.145 54.827 54.840 -0.264 0.000 0.914 118 L CB -0.502 41.325 42.059 -0.386 0.000 1.563 118 L HN 0.294 nan 8.230 nan 0.000 0.860 119 P HA 0.036 nan 4.420 nan 0.000 0.269 119 P C 0.812 178.056 177.300 -0.095 0.000 1.209 119 P CA -0.098 62.945 63.100 -0.096 0.000 0.776 119 P CB 0.616 32.280 31.700 -0.060 0.000 0.876 120 E N 1.746 121.901 120.200 -0.075 0.000 2.130 120 E HA -0.219 4.130 4.350 -0.001 0.000 0.196 120 E C 1.330 177.905 176.600 -0.041 0.000 0.998 120 E CA 1.618 57.981 56.400 -0.061 0.000 0.806 120 E CB -0.203 29.470 29.700 -0.044 0.000 0.738 120 E HN 0.536 nan 8.360 nan 0.000 0.459 121 E N -0.053 120.129 120.200 -0.029 0.000 2.265 121 E HA -0.108 4.242 4.350 -0.001 0.000 0.196 121 E C 1.541 178.140 176.600 -0.003 0.000 0.996 121 E CA 0.734 57.127 56.400 -0.012 0.000 0.832 121 E CB -0.099 29.598 29.700 -0.005 0.000 0.756 121 E HN 0.138 nan 8.360 nan 0.000 0.491 122 R N -0.272 120.221 120.500 -0.011 0.000 2.432 122 R HA 0.272 4.612 4.340 -0.001 0.000 0.260 122 R C 1.750 178.062 176.300 0.019 0.000 0.935 122 R CA -0.165 55.944 56.100 0.015 0.000 1.080 122 R CB 0.276 30.593 30.300 0.029 0.000 1.155 122 R HN 0.008 nan 8.270 nan 0.000 0.531 123 R N 1.892 122.379 120.500 -0.021 0.000 2.081 123 R HA -0.181 4.159 4.340 -0.001 0.000 0.235 123 R C 1.985 178.319 176.300 0.057 0.000 1.131 123 R CA 1.915 58.001 56.100 -0.022 0.000 0.960 123 R CB 0.080 30.344 30.300 -0.061 0.000 0.856 123 R HN 0.210 nan 8.270 nan 0.000 0.436 124 E N 0.514 120.736 120.200 0.037 0.000 2.051 124 E HA -0.281 4.069 4.350 -0.001 0.000 0.192 124 E C 1.864 178.495 176.600 0.053 0.000 0.991 124 E CA 1.707 58.132 56.400 0.040 0.000 0.799 124 E CB -0.126 29.590 29.700 0.026 0.000 0.748 124 E HN 0.464 nan 8.360 nan 0.000 0.449 125 E N -0.484 119.753 120.200 0.061 0.000 2.049 125 E HA -0.298 4.051 4.350 -0.001 0.000 0.198 125 E C 2.044 178.692 176.600 0.080 0.000 1.007 125 E CA 1.616 58.058 56.400 0.069 0.000 0.809 125 E CB -0.440 29.305 29.700 0.076 0.000 0.749 125 E HN 0.506 nan 8.360 nan 0.000 0.450 126 Y N 1.061 121.324 120.300 -0.062 0.000 2.165 126 Y HA -0.213 4.336 4.550 -0.001 0.000 0.286 126 Y C 2.043 177.798 175.900 -0.242 0.000 1.155 126 Y CA 1.848 59.859 58.100 -0.148 0.000 1.164 126 Y CB -0.189 38.154 38.460 -0.195 0.000 0.978 126 Y HN 0.057 nan 8.280 nan 0.000 0.513 127 L N 0.037 121.232 121.223 -0.047 0.000 2.093 127 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 127 L C 2.377 179.210 176.870 -0.061 0.000 1.085 127 L CA 1.579 56.352 54.840 -0.111 0.000 0.755 127 L CB -0.475 41.598 42.059 0.022 0.000 0.904 127 L HN 0.179 nan 8.230 nan 0.000 0.435 128 K N 0.161 120.546 120.400 -0.024 0.000 2.057 128 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 128 K C 2.080 178.665 176.600 -0.025 0.000 1.050 128 K CA 1.102 57.383 56.287 -0.009 0.000 0.935 128 K CB -0.197 32.308 32.500 0.009 0.000 0.715 128 K HN 0.234 nan 8.250 nan 0.000 0.439 129 L N 0.082 121.302 121.223 -0.006 0.000 2.083 129 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 129 L C 2.402 179.345 176.870 0.122 0.000 1.083 129 L CA 1.418 56.315 54.840 0.095 0.000 0.752 129 L CB -0.727 41.398 42.059 0.111 0.000 0.899 129 L HN 0.355 nan 8.230 nan 0.000 0.433 130 H N 0.245 119.176 119.070 -0.232 0.000 2.319 130 H HA -0.178 4.377 4.556 -0.000 0.000 0.299 130 H C 2.325 177.691 175.328 0.063 0.000 1.092 130 H CA 1.277 57.161 56.048 -0.273 0.000 1.302 130 H CB 0.186 29.687 29.762 -0.434 0.000 1.373 130 H HN 0.287 nan 8.280 nan 0.000 0.497 131 K N 0.463 120.963 120.400 0.167 0.000 2.057 131 K HA -0.120 4.200 4.320 -0.001 0.000 0.207 131 K C 2.329 178.961 176.600 0.053 0.000 1.049 131 K CA 1.055 57.432 56.287 0.152 0.000 0.931 131 K CB 0.010 32.547 32.500 0.062 0.000 0.714 131 K HN 0.274 nan 8.250 nan 0.000 0.440 132 R N -0.296 120.109 120.500 -0.157 0.000 2.119 132 R HA -0.024 4.316 4.340 -0.001 0.000 0.222 132 R C 2.457 178.576 176.300 -0.302 0.000 1.088 132 R CA 1.015 56.847 56.100 -0.448 0.000 0.984 132 R CB -0.239 29.291 30.300 -1.282 0.000 0.884 132 R HN 0.267 nan 8.270 nan 0.000 0.447 133 G N 0.078 108.817 108.800 -0.102 0.000 2.408 133 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 133 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 133 G C 0.904 175.714 174.900 -0.150 0.000 1.150 133 G CA 0.467 45.475 45.100 -0.153 0.000 0.776 133 G HN 0.207 nan 8.290 nan 0.000 0.542 134 Y N 0.891 121.264 120.300 0.121 0.000 2.224 134 Y HA -0.060 4.489 4.550 -0.001 0.000 0.289 134 Y C 2.718 178.682 175.900 0.108 0.000 1.146 134 Y CA 1.287 59.467 58.100 0.134 0.000 1.182 134 Y CB -0.263 38.336 38.460 0.231 0.000 0.983 134 Y HN 0.193 nan 8.280 nan 0.000 0.524 135 K N 0.115 120.652 120.400 0.227 0.000 2.063 135 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 135 K C 2.254 178.981 176.600 0.213 0.000 1.048 135 K CA 1.384 57.779 56.287 0.180 0.000 0.928 135 K CB -0.280 32.280 32.500 0.099 0.000 0.713 135 K HN 0.242 nan 8.250 nan 0.000 0.442 136 A N 1.214 124.144 122.820 0.182 0.000 1.898 136 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 136 A C 2.107 179.893 177.584 0.336 0.000 1.181 136 A CA 1.230 53.469 52.037 0.338 0.000 0.620 136 A CB -0.561 18.539 19.000 0.168 0.000 0.819 136 A HN 0.331 nan 8.150 nan 0.000 0.442 137 L N -0.406 120.866 121.223 0.082 0.000 2.131 137 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 137 L C 1.868 178.740 176.870 0.004 0.000 1.092 137 L CA 1.170 55.919 54.840 -0.151 0.000 0.759 137 L CB -0.642 41.007 42.059 -0.683 0.000 0.903 137 L HN 0.289 nan 8.230 nan 0.000 0.435 138 D N -0.233 120.307 120.400 0.233 0.000 2.117 138 D HA -0.066 4.574 4.640 -0.001 0.000 0.198 138 D C 1.347 177.776 176.300 0.215 0.000 0.982 138 D CA 0.614 54.806 54.000 0.321 0.000 0.828 138 D CB -0.228 40.738 40.800 0.277 0.000 0.967 138 D HN 0.008 nan 8.370 nan 0.000 0.464 142 K N 0.504 120.937 120.400 0.056 0.000 2.057 142 K HA -0.181 4.139 4.320 -0.001 0.000 0.207 142 K C 1.965 178.567 176.600 0.004 0.000 1.049 142 K CA 1.746 58.056 56.287 0.038 0.000 0.931 142 K CB -0.076 32.460 32.500 0.060 0.000 0.714 142 K HN 0.034 nan 8.250 nan 0.000 0.440 143 Q N 1.211 120.997 119.800 -0.023 0.000 2.079 143 Q HA -0.062 4.278 4.340 -0.001 0.000 0.200 143 Q C 1.645 177.569 176.000 -0.125 0.000 0.974 143 Q CA 1.423 57.190 55.803 -0.059 0.000 0.840 143 Q CB -0.051 28.610 28.738 -0.127 0.000 0.898 143 Q HN 0.281 nan 8.270 nan 0.000 0.430 144 L N -0.003 121.108 121.223 -0.187 0.000 2.554 144 L HA 0.066 4.406 4.340 -0.001 0.000 0.226 144 L C 1.677 178.499 176.870 -0.080 0.000 1.137 144 L CA 0.344 55.071 54.840 -0.188 0.000 0.863 144 L CB 0.008 41.903 42.059 -0.272 0.000 0.985 144 L HN 0.105 nan 8.230 nan 0.000 0.451 145 S N -0.459 115.213 115.700 -0.046 0.000 2.527 145 S HA 0.050 4.519 4.470 -0.001 0.000 0.222 145 S C 1.838 176.427 174.600 -0.017 0.000 0.985 145 S CA 0.633 58.823 58.200 -0.016 0.000 0.921 145 S CB 0.083 63.284 63.200 0.002 0.000 0.772 145 S HN 0.435 nan 8.310 nan 0.000 0.529 146 R N 0.361 120.847 120.500 -0.025 0.000 2.310 146 R HA 0.139 4.479 4.340 -0.001 0.000 0.199 146 R C 0.350 176.639 176.300 -0.019 0.000 0.891 146 R CA 0.705 56.797 56.100 -0.014 0.000 1.060 146 R CB 0.535 30.835 30.300 0.000 0.000 1.188 146 R HN 0.376 nan 8.270 nan 0.000 0.607 147 T N -1.903 112.629 114.554 -0.037 0.000 2.906 147 T HA 0.354 4.704 4.350 -0.001 0.000 0.295 147 T C -2.473 172.184 174.700 -0.071 0.000 1.075 147 T CA -1.869 60.213 62.100 -0.031 0.000 1.005 147 T CB 2.835 71.703 68.868 -0.000 0.000 1.136 147 T HN -0.234 nan 8.240 nan 0.000 0.498 148 P HA 0.194 nan 4.420 nan 0.000 0.239 148 P C -0.585 176.492 177.300 -0.372 0.000 1.188 148 P CA 0.402 63.370 63.100 -0.221 0.000 0.794 148 P CB 0.082 31.619 31.700 -0.271 0.000 0.937 149 Y N -1.755 118.595 120.300 0.084 0.000 2.662 149 Y HA 0.315 4.864 4.550 -0.001 0.000 0.335 149 Y C 1.888 177.745 175.900 -0.072 0.000 1.066 149 Y CA -0.885 57.310 58.100 0.158 0.000 1.116 149 Y CB 0.582 39.166 38.460 0.207 0.000 1.308 149 Y HN -0.418 nan 8.280 nan 0.000 0.502 150 L N 0.219 121.436 121.223 -0.010 0.000 2.141 150 L HA -0.016 4.324 4.340 -0.001 0.000 0.209 150 L C -0.096 176.641 176.870 -0.221 0.000 1.094 150 L CA 0.910 55.441 54.840 -0.515 0.000 0.763 150 L CB -0.148 41.259 42.059 -1.087 0.000 0.908 150 L HN 0.257 nan 8.230 nan 0.000 0.437 151 V N 0.535 120.475 119.914 0.044 0.000 2.266 151 V HA 0.543 4.662 4.120 -0.001 0.000 0.271 151 V C 0.770 176.969 176.094 0.174 0.000 1.032 151 V CA -0.075 62.318 62.300 0.156 0.000 0.806 151 V CB 0.007 31.949 31.823 0.199 0.000 1.052 151 V HN 0.538 nan 8.190 nan 0.000 0.449 152 G N 4.355 113.239 108.800 0.141 0.000 2.596 152 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.295 152 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.295 152 G C 0.516 175.502 174.900 0.143 0.000 1.240 152 G CA 0.484 45.661 45.100 0.129 0.000 0.985 152 G HN 0.549 nan 8.290 nan 0.000 0.555 153 E N 1.550 121.783 120.200 0.055 0.000 2.463 153 E HA 0.115 4.465 4.350 -0.001 0.000 0.193 153 E C 0.190 176.672 176.600 -0.196 0.000 1.041 153 E CA 0.239 56.602 56.400 -0.063 0.000 0.879 153 E CB 0.200 29.735 29.700 -0.274 0.000 0.997 153 E HN 0.566 nan 8.360 nan 0.000 0.478 154 H N 0.028 119.188 119.070 0.150 0.000 2.547 154 H HA 0.100 4.655 4.556 -0.001 0.000 0.342 154 H C -0.619 174.549 175.328 -0.266 0.000 1.048 154 H CA -0.853 55.160 56.048 -0.057 0.000 1.204 154 H CB 1.057 30.786 29.762 -0.055 0.000 1.493 154 H HN 0.020 nan 8.280 nan 0.000 0.511 155 Y N 3.472 123.261 120.300 -0.852 0.000 2.717 155 Y HA 0.102 4.652 4.550 -0.001 0.000 0.330 155 Y C 0.225 176.030 175.900 -0.159 0.000 1.217 155 Y CA -0.322 57.285 58.100 -0.823 0.000 1.506 155 Y CB 0.254 38.282 38.460 -0.720 0.000 1.268 155 Y HN 0.660 nan 8.280 nan 0.000 0.561 156 S N 4.936 120.613 115.700 -0.038 0.000 2.794 156 S HA 0.421 4.890 4.470 -0.001 0.000 0.299 156 S C 0.766 175.322 174.600 -0.074 0.000 1.179 156 S CA -0.373 57.817 58.200 -0.018 0.000 0.838 156 S CB 0.484 63.722 63.200 0.064 0.000 1.206 156 S HN 0.740 nan 8.310 nan 0.000 0.523 157 I N -1.304 119.244 120.570 -0.037 0.000 3.001 157 I HA 0.206 4.376 4.170 -0.001 0.000 0.268 157 I C 2.034 178.173 176.117 0.037 0.000 1.267 157 I CA 0.921 62.179 61.300 -0.069 0.000 1.472 157 I CB -0.804 37.154 38.000 -0.071 0.000 1.089 157 I HN 0.635 nan 8.210 nan 0.000 0.468 158 A N 1.990 124.876 122.820 0.110 0.000 1.898 158 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 158 A C 2.012 179.742 177.584 0.244 0.000 1.181 158 A CA 1.854 54.007 52.037 0.193 0.000 0.620 158 A CB -0.565 18.579 19.000 0.241 0.000 0.819 158 A HN 0.481 nan 8.150 nan 0.000 0.442 159 D N 0.134 120.726 120.400 0.319 0.000 2.097 159 D HA -0.124 4.515 4.640 -0.001 0.000 0.195 159 D C 1.938 178.538 176.300 0.499 0.000 0.989 159 D CA 1.358 55.732 54.000 0.624 0.000 0.827 159 D CB -0.316 40.977 40.800 0.821 0.000 0.966 159 D HN 0.508 nan 8.370 nan 0.000 0.456 160 I N 1.719 122.432 120.570 0.238 0.000 2.163 160 I HA -0.287 3.883 4.170 -0.001 0.000 0.243 160 I C 2.691 178.894 176.117 0.143 0.000 1.085 160 I CA 1.144 62.498 61.300 0.089 0.000 1.347 160 I CB -0.283 37.624 38.000 -0.155 0.000 1.044 160 I HN -0.080 nan 8.210 nan 0.000 0.408 161 A N 0.724 123.626 122.820 0.136 0.000 1.883 161 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 161 A C 2.259 179.984 177.584 0.234 0.000 1.186 161 A CA 1.696 53.823 52.037 0.149 0.000 0.624 161 A CB -0.871 18.204 19.000 0.125 0.000 0.822 161 A HN 0.420 nan 8.150 nan 0.000 0.444 162 L N -2.587 118.815 121.223 0.299 0.000 2.341 162 L HA -0.044 4.296 4.340 -0.001 0.000 0.214 162 L C 2.412 179.601 176.870 0.532 0.000 1.115 162 L CA 0.822 55.827 54.840 0.276 0.000 0.820 162 L CB -0.336 41.809 42.059 0.144 0.000 0.944 162 L HN 0.582 nan 8.230 nan 0.000 0.452 163 Y N 0.655 121.241 120.300 0.477 0.000 2.314 163 Y HA -0.191 4.359 4.550 -0.001 0.000 0.293 163 Y C 2.415 178.533 175.900 0.363 0.000 1.129 163 Y CA 0.930 59.230 58.100 0.333 0.000 1.201 163 Y CB -0.108 38.333 38.460 -0.031 0.000 0.999 163 Y HN 0.113 nan 8.280 nan 0.000 0.541 164 A N -0.361 122.661 122.820 0.336 0.000 1.865 164 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 164 A C 1.854 179.601 177.584 0.272 0.000 1.191 164 A CA 2.187 54.412 52.037 0.313 0.000 0.623 164 A CB -1.289 17.778 19.000 0.112 0.000 0.826 164 A HN 0.608 nan 8.150 nan 0.000 0.444 165 Y N -0.275 120.226 120.300 0.334 0.000 2.476 165 Y HA 0.005 4.554 4.550 -0.001 0.000 0.283 165 Y C 2.843 178.842 175.900 0.165 0.000 1.109 165 Y CA 1.273 59.515 58.100 0.236 0.000 1.246 165 Y CB -0.498 38.082 38.460 0.200 0.000 1.068 165 Y HN 0.262 nan 8.280 nan 0.000 0.552 166 T N -0.329 114.469 114.554 0.406 0.000 2.788 166 T HA -0.229 4.121 4.350 -0.001 0.000 0.268 166 T C 1.786 176.555 174.700 0.116 0.000 1.044 166 T CA 1.798 64.063 62.100 0.275 0.000 1.139 166 T CB -0.491 68.621 68.868 0.407 0.000 0.867 166 T HN 0.582 nan 8.240 nan 0.000 0.454 167 H N 1.542 120.504 119.070 -0.180 0.000 2.489 167 H HA 0.001 4.556 4.556 -0.001 0.000 0.293 167 H C 1.517 176.800 175.328 -0.076 0.000 1.066 167 H CA 1.562 57.437 56.048 -0.289 0.000 1.305 167 H CB -0.556 28.677 29.762 -0.882 0.000 1.386 167 H HN 0.405 nan 8.280 nan 0.000 0.551 168 V N -2.265 117.374 119.914 -0.457 0.000 3.121 168 V HA 0.599 4.718 4.120 -0.001 0.000 0.344 168 V C 2.172 178.265 176.094 -0.000 0.000 1.390 168 V CA 0.113 62.236 62.300 -0.296 0.000 1.177 168 V CB -0.079 31.540 31.823 -0.340 0.000 1.163 168 V HN 0.431 nan 8.190 nan 0.000 0.484 169 A N 1.965 124.813 122.820 0.047 0.000 2.067 169 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 169 A C 2.010 179.748 177.584 0.256 0.000 1.158 169 A CA 1.691 53.809 52.037 0.136 0.000 0.661 169 A CB -0.480 18.510 19.000 -0.016 0.000 0.801 169 A HN 0.781 nan 8.150 nan 0.000 0.452 170 D N 0.335 120.829 120.400 0.158 0.000 2.218 170 D HA -0.203 4.436 4.640 -0.001 0.000 0.204 170 D C 1.238 177.622 176.300 0.140 0.000 0.976 170 D CA 1.372 55.463 54.000 0.153 0.000 0.853 170 D CB -0.624 40.240 40.800 0.107 0.000 0.939 170 D HN 0.645 nan 8.370 nan 0.000 0.481 171 E N 0.151 120.425 120.200 0.123 0.000 2.418 171 E HA 0.035 4.384 4.350 -0.001 0.000 0.197 171 E C 1.703 178.412 176.600 0.181 0.000 1.026 171 E CA 0.746 57.216 56.400 0.117 0.000 0.862 171 E CB -0.009 29.744 29.700 0.088 0.000 0.799 171 E HN 0.468 nan 8.360 nan 0.000 0.518 172 G N -0.285 108.670 108.800 0.258 0.000 3.393 172 G HA2 0.295 4.254 3.960 -0.001 0.000 0.255 172 G HA3 0.295 4.254 3.960 -0.001 0.000 0.255 172 G C 0.921 175.967 174.900 0.244 0.000 1.097 172 G CA 0.033 45.326 45.100 0.322 0.000 0.780 172 G HN 0.303 nan 8.290 nan 0.000 0.540 173 G N -0.347 108.564 108.800 0.185 0.000 2.159 173 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.256 173 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.256 173 G C 0.196 174.956 174.900 -0.232 0.000 0.977 173 G CA -0.173 45.000 45.100 0.121 0.000 0.652 173 G HN 0.326 nan 8.290 nan 0.000 0.531 174 F N 1.259 121.121 119.950 -0.146 0.000 2.484 174 F HA 0.459 4.986 4.527 -0.001 0.000 0.360 174 F C 0.742 176.586 175.800 0.073 0.000 1.101 174 F CA -0.457 57.411 58.000 -0.221 0.000 1.251 174 F CB 0.892 39.669 39.000 -0.372 0.000 1.132 174 F HN 0.006 nan 8.300 nan 0.000 0.570 175 D N 4.232 124.885 120.400 0.422 0.000 2.428 175 D HA 0.190 4.829 4.640 -0.001 0.000 0.221 175 D C 0.544 177.093 176.300 0.414 0.000 1.123 175 D CA -0.076 54.121 54.000 0.329 0.000 0.869 175 D CB 0.598 41.545 40.800 0.245 0.000 1.032 175 D HN 0.523 nan 8.370 nan 0.000 0.506 176 L N 2.526 123.954 121.223 0.340 0.000 2.552 176 L HA -0.060 4.280 4.340 -0.001 0.000 0.227 176 L C 2.204 179.263 176.870 0.316 0.000 1.146 176 L CA 0.411 55.488 54.840 0.395 0.000 0.858 176 L CB -0.276 41.944 42.059 0.269 0.000 0.969 176 L HN 0.367 nan 8.230 nan 0.000 0.451 177 S N -0.259 115.563 115.700 0.204 0.000 2.474 177 S HA -0.142 4.328 4.470 -0.001 0.000 0.235 177 S C 1.874 176.505 174.600 0.053 0.000 0.997 177 S CA 0.432 58.703 58.200 0.118 0.000 0.949 177 S CB -0.275 62.972 63.200 0.078 0.000 0.766 177 S HN 0.455 nan 8.310 nan 0.000 0.517 178 R N -0.324 120.185 120.500 0.014 0.000 2.316 178 R HA 0.078 4.417 4.340 -0.001 0.000 0.202 178 R C -0.363 175.615 176.300 -0.537 0.000 1.029 178 R CA 0.677 56.610 56.100 -0.279 0.000 1.018 178 R CB -0.191 29.851 30.300 -0.431 0.000 0.888 178 R HN 0.531 nan 8.270 nan 0.000 0.471 179 Y N 0.158 120.510 120.300 0.086 0.000 2.658 179 Y HA 0.252 4.801 4.550 -0.001 0.000 0.362 179 Y C -1.747 174.201 175.900 0.081 0.000 1.017 179 Y CA -2.598 55.553 58.100 0.085 0.000 1.134 179 Y CB 1.271 39.802 38.460 0.118 0.000 1.144 179 Y HN -0.066 nan 8.280 nan 0.000 0.655 180 P HA -0.080 nan 4.420 nan 0.000 0.223 180 P C 1.554 178.924 177.300 0.117 0.000 1.151 180 P CA 1.298 64.462 63.100 0.108 0.000 0.787 180 P CB 0.462 32.193 31.700 0.052 0.000 0.788 181 G N 0.613 109.482 108.800 0.116 0.000 2.394 181 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.215 181 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.215 181 G C 1.650 176.634 174.900 0.141 0.000 1.165 181 G CA 0.294 45.449 45.100 0.091 0.000 0.784 181 G HN 0.207 nan 8.290 nan 0.000 0.535 182 I N 0.454 121.134 120.570 0.184 0.000 2.163 182 I HA -0.268 3.902 4.170 -0.001 0.000 0.243 182 I C 3.022 179.375 176.117 0.394 0.000 1.085 182 I CA 1.345 62.807 61.300 0.270 0.000 1.347 182 I CB -0.341 37.786 38.000 0.212 0.000 1.044 182 I HN 0.258 nan 8.210 nan 0.000 0.408 183 Q N 0.563 120.528 119.800 0.276 0.000 2.084 183 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 183 Q C 2.444 178.550 176.000 0.177 0.000 0.978 183 Q CA 1.752 57.687 55.803 0.221 0.000 0.844 183 Q CB -0.279 28.560 28.738 0.168 0.000 0.898 183 Q HN 0.593 nan 8.270 nan 0.000 0.426 184 A N 0.343 123.254 122.820 0.151 0.000 1.968 184 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 184 A C 0.867 178.504 177.584 0.088 0.000 1.169 184 A CA 0.239 52.326 52.037 0.084 0.000 0.638 184 A CB -0.598 18.432 19.000 0.050 0.000 0.812 184 A HN 0.501 nan 8.150 nan 0.000 0.446 188 R N 0.598 120.943 120.500 -0.258 0.000 2.081 188 R HA -0.024 4.316 4.340 -0.001 0.000 0.235 188 R C 2.236 178.295 176.300 -0.400 0.000 1.131 188 R CA 1.727 57.655 56.100 -0.286 0.000 0.960 188 R CB -0.177 29.905 30.300 -0.364 0.000 0.856 188 R HN 0.004 nan 8.270 nan 0.000 0.436 189 V N 1.441 120.964 119.914 -0.651 0.000 2.255 189 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 189 V C 2.210 177.774 176.094 -0.884 0.000 1.051 189 V CA 1.850 63.573 62.300 -0.960 0.000 1.018 189 V CB -0.504 30.538 31.823 -1.301 0.000 0.641 189 V HN 0.370 nan 8.190 nan 0.000 0.445 190 Q N 0.093 119.372 119.800 -0.869 0.000 2.364 190 Q HA -0.133 4.207 4.340 -0.001 0.000 0.209 190 Q C 2.206 177.960 176.000 -0.412 0.000 0.977 190 Q CA 1.474 56.736 55.803 -0.902 0.000 0.885 190 Q CB -0.173 28.289 28.738 -0.460 0.000 0.941 190 Q HN 0.809 nan 8.270 nan 0.000 0.464 191 S N -0.793 114.738 115.700 -0.280 0.000 2.558 191 S HA -0.062 4.408 4.470 -0.001 0.000 0.217 191 S C 0.611 175.174 174.600 -0.062 0.000 0.975 191 S CA -0.357 57.763 58.200 -0.134 0.000 0.912 191 S CB -0.079 63.049 63.200 -0.120 0.000 0.776 191 S HN 0.344 nan 8.310 nan 0.000 0.526 192 H N 3.906 122.892 119.070 -0.141 0.000 2.928 192 H HA 0.147 4.702 4.556 -0.001 0.000 0.338 192 H C -1.568 173.791 175.328 0.051 0.000 1.047 192 H CA -0.838 55.202 56.048 -0.013 0.000 1.435 192 H CB 1.345 31.152 29.762 0.074 0.000 1.428 192 H HN 0.135 nan 8.280 nan 0.000 0.590 193 P HA -0.083 nan 4.420 nan 0.000 0.225 193 P C 0.561 177.987 177.300 0.211 0.000 1.148 193 P CA 1.111 64.234 63.100 0.039 0.000 0.779 193 P CB 0.272 31.932 31.700 -0.067 0.000 0.780 194 R N -1.585 119.217 120.500 0.504 0.000 2.468 194 R HA 0.119 4.459 4.340 -0.001 0.000 0.280 194 R C 0.511 176.929 176.300 0.197 0.000 0.963 194 R CA -0.472 55.810 56.100 0.304 0.000 1.083 194 R CB -0.566 29.903 30.300 0.283 0.000 1.200 194 R HN 0.297 nan 8.270 nan 0.000 0.541 195 H N 1.205 120.367 119.070 0.152 0.000 2.972 195 H HA 0.112 4.668 4.556 -0.001 0.000 0.343 195 H C -0.320 175.022 175.328 0.024 0.000 1.054 195 H CA 0.024 56.085 56.048 0.022 0.000 1.412 195 H CB 0.669 30.425 29.762 -0.010 0.000 1.385 195 H HN -0.081 nan 8.280 nan 0.000 0.600 196 V N 3.702 123.244 119.914 -0.621 0.000 2.823 196 V HA 0.604 4.724 4.120 -0.001 0.000 0.312 196 V C -2.646 173.190 176.094 -0.431 0.000 1.072 196 V CA -2.118 59.971 62.300 -0.352 0.000 0.937 196 V CB 1.808 33.544 31.823 -0.145 0.000 1.013 196 V HN 0.794 nan 8.190 nan 0.000 0.430 200 D N 0.000 120.232 120.400 -0.281 0.000 6.856 200 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 200 D CA 0.000 53.878 54.000 -0.203 0.000 0.868 200 D CB 0.000 40.659 40.800 -0.235 0.000 0.688 200 D HN 0.000 nan 8.370 nan 0.000 0.683