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 3jyu_1_B DATA FIRST_RESID 12 DATA SEQUENCE RPDVETQKTE LGALXGTTLQ RGAQWYLIDS RWFKQWKKYV GFDSWDXYNV DATA SEQUENCE GEHNLFPGPI DNSGLFSDPE SQTLKEHLID ELDYVLVPAE AWNKLLNWYG DATA SEQUENCE CVEGQQPIVR KVVEHGLFVK HCKVEVYLLE LKLCENSDPT NVLSCHFSKA DATA SEQUENCE DTIATIEKEX RKLFNIPAER ETRLWNKYXS NTYEQLSKLD NTIQDAGLYQ DATA SEQUENCE GQVLVIEPQN EDGTWP 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.123 176.300 -0.295 0.000 0.893 12 R CA 0.000 55.961 56.100 -0.232 0.000 0.921 12 R CB 0.000 30.160 30.300 -0.234 0.000 0.687 13 P HA 0.190 nan 4.420 nan 0.000 0.277 13 P C -0.860 176.266 177.300 -0.290 0.000 1.271 13 P CA -0.321 62.603 63.100 -0.293 0.000 0.795 13 P CB 0.501 32.042 31.700 -0.264 0.000 1.101 14 D N -1.235 119.055 120.400 -0.184 0.000 2.354 14 D HA -0.051 4.589 4.640 -0.000 0.000 0.238 14 D C 1.324 177.507 176.300 -0.195 0.000 1.250 14 D CA -0.384 53.526 54.000 -0.151 0.000 0.911 14 D CB -0.195 40.538 40.800 -0.112 0.000 1.163 14 D HN 0.141 nan 8.370 nan 0.000 0.456 15 V N -1.901 117.886 119.914 -0.213 0.000 2.407 15 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 15 V C 1.827 177.774 176.094 -0.246 0.000 1.055 15 V CA 1.722 63.850 62.300 -0.287 0.000 1.049 15 V CB -1.189 30.346 31.823 -0.481 0.000 0.662 15 V HN 0.458 nan 8.190 nan 0.000 0.455 16 E N 1.210 121.284 120.200 -0.210 0.000 2.085 16 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 16 E C 2.313 178.837 176.600 -0.125 0.000 0.994 16 E CA 2.169 58.456 56.400 -0.189 0.000 0.801 16 E CB -0.806 28.806 29.700 -0.146 0.000 0.743 16 E HN 0.701 nan 8.360 nan 0.000 0.453 17 T N 0.624 115.114 114.554 -0.106 0.000 2.857 17 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 17 T C 1.686 176.377 174.700 -0.016 0.000 1.048 17 T CA 0.990 63.059 62.100 -0.052 0.000 1.139 17 T CB -0.133 68.688 68.868 -0.078 0.000 0.874 17 T HN 0.177 nan 8.240 nan 0.000 0.455 18 Q N 0.675 120.402 119.800 -0.122 0.000 2.119 18 Q HA -0.041 4.299 4.340 -0.000 0.000 0.201 18 Q C 2.325 178.564 176.000 0.398 0.000 0.972 18 Q CA 1.074 56.884 55.803 0.011 0.000 0.847 18 Q CB -0.103 28.623 28.738 -0.021 0.000 0.903 18 Q HN 0.407 nan 8.270 nan 0.000 0.433 19 K N 0.089 120.590 120.400 0.168 0.000 2.057 19 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 19 K C 2.020 178.772 176.600 0.254 0.000 1.050 19 K CA 1.540 57.927 56.287 0.166 0.000 0.935 19 K CB 0.069 32.368 32.500 -0.335 0.000 0.715 19 K HN 0.076 nan 8.250 nan 0.000 0.439 20 T N 1.114 115.775 114.554 0.178 0.000 2.674 20 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 20 T C 1.456 176.362 174.700 0.344 0.000 1.039 20 T CA 1.527 63.799 62.100 0.287 0.000 1.150 20 T CB -0.139 68.845 68.868 0.194 0.000 0.864 20 T HN 0.365 nan 8.240 nan 0.000 0.427 21 E N 0.358 120.771 120.200 0.355 0.000 2.072 21 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 21 E C 2.092 178.932 176.600 0.400 0.000 0.985 21 E CA 0.791 57.413 56.400 0.371 0.000 0.801 21 E CB -0.157 29.817 29.700 0.457 0.000 0.750 21 E HN 0.225 nan 8.360 nan 0.000 0.452 22 L N 0.179 121.726 121.223 0.541 0.000 2.240 22 L HA -0.002 4.338 4.340 -0.000 0.000 0.211 22 L C 2.289 179.508 176.870 0.581 0.000 1.106 22 L CA 1.339 56.492 54.840 0.521 0.000 0.793 22 L CB -0.607 41.822 42.059 0.617 0.000 0.927 22 L HN 0.119 nan 8.230 nan 0.000 0.446 23 G N -1.172 108.026 108.800 0.664 0.000 2.432 23 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 23 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 23 G C 1.650 176.770 174.900 0.367 0.000 1.135 23 G CA 0.657 46.112 45.100 0.591 0.000 0.767 23 G HN 0.472 nan 8.290 nan 0.000 0.550 24 A N -0.326 122.676 122.820 0.302 0.000 2.125 24 A HA 0.327 4.647 4.320 -0.000 0.000 0.219 24 A C 1.325 179.014 177.584 0.175 0.000 1.156 24 A CA 0.499 52.656 52.037 0.199 0.000 0.671 24 A CB -0.170 18.933 19.000 0.172 0.000 0.794 24 A HN 0.360 nan 8.150 nan 0.000 0.459 28 T N 2.653 117.322 114.554 0.191 0.000 2.902 28 T HA 0.434 4.784 4.350 -0.000 0.000 0.301 28 T C 0.942 175.833 174.700 0.318 0.000 1.012 28 T CA 0.904 63.138 62.100 0.223 0.000 1.151 28 T CB 1.188 70.158 68.868 0.170 0.000 0.946 28 T HN 0.487 nan 8.240 nan 0.000 0.542 29 T N 1.264 115.971 114.554 0.256 0.000 2.927 29 T HA 0.601 4.951 4.350 -0.000 0.000 0.281 29 T C 0.171 175.019 174.700 0.246 0.000 0.998 29 T CA -1.129 61.092 62.100 0.201 0.000 1.019 29 T CB 0.581 69.521 68.868 0.119 0.000 1.061 29 T HN 0.394 nan 8.240 nan 0.000 0.518 30 L N 1.690 122.950 121.223 0.062 0.000 2.319 30 L HA 0.576 4.916 4.340 -0.000 0.000 0.280 30 L C 0.760 177.651 176.870 0.035 0.000 1.099 30 L CA -0.286 54.525 54.840 -0.049 0.000 0.828 30 L CB 0.272 42.190 42.059 -0.236 0.000 1.150 30 L HN 0.996 nan 8.230 nan 0.000 0.442 31 Q N 3.547 123.400 119.800 0.088 0.000 2.356 31 Q HA 0.416 4.756 4.340 -0.000 0.000 0.270 31 Q C -0.319 175.704 176.000 0.039 0.000 1.058 31 Q CA -1.004 54.838 55.803 0.065 0.000 0.802 31 Q CB 1.652 30.445 28.738 0.092 0.000 1.303 31 Q HN 0.681 nan 8.270 nan 0.000 0.444 32 R N 0.337 120.844 120.500 0.012 0.000 2.523 32 R HA 0.278 4.618 4.340 -0.000 0.000 0.281 32 R C 1.345 177.651 176.300 0.010 0.000 0.969 32 R CA 2.409 58.507 56.100 -0.003 0.000 1.093 32 R CB -0.384 29.912 30.300 -0.006 0.000 0.917 32 R HN 1.832 nan 8.270 nan 0.000 0.408 33 G N 1.930 110.729 108.800 -0.001 0.000 2.225 33 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.254 33 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.254 33 G C 0.193 175.110 174.900 0.028 0.000 0.988 33 G CA 0.105 45.207 45.100 0.004 0.000 0.625 33 G HN 0.989 nan 8.290 nan 0.000 0.527 34 A N 0.069 122.936 122.820 0.079 0.000 2.386 34 A HA 0.630 4.950 4.320 -0.000 0.000 0.248 34 A C 0.466 178.164 177.584 0.190 0.000 1.082 34 A CA 0.444 52.574 52.037 0.154 0.000 0.789 34 A CB 0.285 19.464 19.000 0.298 0.000 1.025 34 A HN 0.527 nan 8.150 nan 0.000 0.490 35 Q N 0.021 119.891 119.800 0.117 0.000 2.271 35 Q HA 0.425 4.765 4.340 -0.000 0.000 0.258 35 Q C -1.647 174.344 176.000 -0.015 0.000 0.936 35 Q CA 0.038 55.839 55.803 -0.004 0.000 0.909 35 Q CB 1.510 30.152 28.738 -0.160 0.000 1.253 35 Q HN 0.726 nan 8.270 nan 0.000 0.440 36 W N 1.460 122.563 121.300 -0.329 0.000 2.864 36 W HA 0.469 5.129 4.660 -0.000 0.000 0.343 36 W C -0.992 175.229 176.519 -0.496 0.000 1.109 36 W CA -0.416 56.788 57.345 -0.235 0.000 1.192 36 W CB 1.108 30.486 29.460 -0.137 0.000 1.426 36 W HN 0.500 nan 8.180 nan 0.000 0.529 37 Y N 1.524 121.742 120.300 -0.137 0.000 2.468 37 Y HA 0.590 5.140 4.550 -0.000 0.000 0.342 37 Y C -0.305 175.430 175.900 -0.275 0.000 1.021 37 Y CA -1.251 56.608 58.100 -0.402 0.000 1.079 37 Y CB 1.262 39.239 38.460 -0.806 0.000 1.226 37 Y HN -0.088 nan 8.280 nan 0.000 0.460 38 L N 4.117 125.195 121.223 -0.241 0.000 2.307 38 L HA 0.481 4.820 4.340 -0.000 0.000 0.282 38 L C -0.594 176.195 176.870 -0.135 0.000 1.051 38 L CA -0.031 54.675 54.840 -0.223 0.000 0.804 38 L CB 0.755 42.537 42.059 -0.461 0.000 1.197 38 L HN 0.449 nan 8.230 nan 0.000 0.431 39 I N 1.924 122.488 120.570 -0.011 0.000 2.466 39 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 39 I C -0.427 175.762 176.117 0.120 0.000 1.026 39 I CA -0.962 60.370 61.300 0.055 0.000 1.078 39 I CB 1.957 40.028 38.000 0.119 0.000 1.249 39 I HN 0.500 nan 8.210 nan 0.000 0.429 40 D N 3.664 124.121 120.400 0.095 0.000 2.525 40 D HA -0.058 4.581 4.640 -0.000 0.000 0.235 40 D C 1.239 177.688 176.300 0.248 0.000 1.137 40 D CA 0.431 54.515 54.000 0.139 0.000 0.868 40 D CB 1.160 42.012 40.800 0.088 0.000 1.180 40 D HN 0.643 nan 8.370 nan 0.000 0.465 41 S N 3.958 119.787 115.700 0.214 0.000 2.489 41 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 41 S C 1.826 176.564 174.600 0.230 0.000 0.995 41 S CA 0.272 58.619 58.200 0.245 0.000 0.934 41 S CB 0.077 63.370 63.200 0.156 0.000 0.771 41 S HN 0.591 nan 8.310 nan 0.000 0.522 42 R N 0.136 120.746 120.500 0.182 0.000 2.080 42 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 42 R C 2.105 178.501 176.300 0.161 0.000 1.137 42 R CA 1.858 58.042 56.100 0.140 0.000 0.943 42 R CB -0.579 29.790 30.300 0.116 0.000 0.846 42 R HN 0.599 nan 8.270 nan 0.000 0.431 43 W N 0.269 121.605 121.300 0.059 0.000 2.355 43 W HA -0.224 4.436 4.660 -0.000 0.000 0.309 43 W C 1.905 178.475 176.519 0.085 0.000 1.206 43 W CA 1.595 58.959 57.345 0.031 0.000 1.284 43 W CB -0.510 28.959 29.460 0.015 0.000 1.145 43 W HN 0.126 nan 8.180 nan 0.000 0.502 44 F N 1.398 121.550 119.950 0.336 0.000 2.146 44 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 44 F C 2.257 178.130 175.800 0.123 0.000 1.096 44 F CA 2.094 60.253 58.000 0.265 0.000 1.275 44 F CB -0.509 38.653 39.000 0.270 0.000 1.008 44 F HN -0.266 nan 8.300 nan 0.000 0.480 45 K N -0.266 120.210 120.400 0.126 0.000 2.057 45 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 45 K C 2.179 178.703 176.600 -0.127 0.000 1.049 45 K CA 1.667 57.961 56.287 0.011 0.000 0.931 45 K CB -0.333 32.207 32.500 0.067 0.000 0.714 45 K HN 0.389 nan 8.250 nan 0.000 0.440 46 Q N -0.202 119.489 119.800 -0.183 0.000 2.084 46 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 46 Q C 1.872 177.652 176.000 -0.368 0.000 0.978 46 Q CA 1.599 57.239 55.803 -0.272 0.000 0.844 46 Q CB -0.166 28.368 28.738 -0.339 0.000 0.898 46 Q HN 0.430 nan 8.270 nan 0.000 0.426 47 W N 1.559 122.393 121.300 -0.776 0.000 2.318 47 W HA -0.237 4.423 4.660 -0.000 0.000 0.313 47 W C 1.745 178.007 176.519 -0.428 0.000 1.221 47 W CA 1.912 58.795 57.345 -0.770 0.000 1.266 47 W CB -0.055 28.737 29.460 -1.113 0.000 1.150 47 W HN 0.005 nan 8.180 nan 0.000 0.496 48 K N 0.052 120.158 120.400 -0.491 0.000 2.063 48 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 48 K C 2.007 178.390 176.600 -0.361 0.000 1.048 48 K CA 1.921 57.907 56.287 -0.502 0.000 0.928 48 K CB -0.370 31.987 32.500 -0.238 0.000 0.713 48 K HN 0.209 nan 8.250 nan 0.000 0.442 49 K N -0.201 120.047 120.400 -0.253 0.000 2.148 49 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 49 K C 2.087 178.576 176.600 -0.184 0.000 1.050 49 K CA 1.134 57.319 56.287 -0.171 0.000 0.942 49 K CB -0.173 32.262 32.500 -0.109 0.000 0.724 49 K HN 0.168 nan 8.250 nan 0.000 0.446 50 Y N 1.238 121.308 120.300 -0.383 0.000 2.200 50 Y HA -0.162 4.388 4.550 -0.000 0.000 0.290 50 Y C 1.760 177.447 175.900 -0.353 0.000 1.137 50 Y CA 1.108 59.009 58.100 -0.332 0.000 1.163 50 Y CB -0.035 38.217 38.460 -0.347 0.000 0.988 50 Y HN -0.112 nan 8.280 nan 0.000 0.518 51 V N -1.793 117.694 119.914 -0.712 0.000 3.649 51 V HA 0.420 4.539 4.120 -0.000 0.000 0.275 51 V C 1.347 177.136 176.094 -0.509 0.000 1.281 51 V CA 0.583 62.449 62.300 -0.724 0.000 1.143 51 V CB -0.719 30.612 31.823 -0.819 0.000 0.892 51 V HN 0.637 nan 8.190 nan 0.000 0.441 52 G N 0.374 108.932 108.800 -0.403 0.000 2.295 52 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.287 52 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.287 52 G C 0.200 174.907 174.900 -0.322 0.000 1.055 52 G CA 0.597 45.516 45.100 -0.301 0.000 0.922 52 G HN 0.675 nan 8.290 nan 0.000 0.503 53 F N 0.570 120.264 119.950 -0.427 0.000 2.171 53 F HA 0.051 4.578 4.527 -0.000 0.000 0.300 53 F C 1.429 177.130 175.800 -0.166 0.000 1.090 53 F CA 1.711 59.501 58.000 -0.350 0.000 1.293 53 F CB 0.370 39.209 39.000 -0.269 0.000 1.013 53 F HN 0.226 nan 8.300 nan 0.000 0.486 54 D N 0.824 121.255 120.400 0.051 0.000 3.134 54 D HA 0.146 4.785 4.640 -0.000 0.000 0.248 54 D C -0.421 175.902 176.300 0.038 0.000 1.273 54 D CA 0.319 54.386 54.000 0.112 0.000 0.904 54 D CB 0.079 40.980 40.800 0.169 0.000 1.089 54 D HN 0.052 nan 8.370 nan 0.000 0.478 55 S N 0.465 116.121 115.700 -0.074 0.000 2.482 55 S HA 0.184 4.654 4.470 -0.000 0.000 0.295 55 S C -1.968 172.515 174.600 -0.194 0.000 1.038 55 S CA -0.765 57.413 58.200 -0.038 0.000 0.968 55 S CB -0.180 62.978 63.200 -0.070 0.000 1.182 55 S HN 0.147 nan 8.310 nan 0.000 0.441 56 W N 4.152 125.397 121.300 -0.091 0.000 2.227 56 W HA 0.471 5.131 4.660 -0.000 0.000 0.308 56 W C 0.037 176.516 176.519 -0.066 0.000 0.882 56 W CA -0.611 56.678 57.345 -0.093 0.000 1.707 56 W CB 0.284 29.685 29.460 -0.099 0.000 1.782 56 W HN 0.483 nan 8.180 nan 0.000 0.385 60 N N 1.795 120.508 118.700 0.023 0.000 2.407 60 N HA 0.057 4.796 4.740 -0.000 0.000 0.250 60 N C 0.099 175.560 175.510 -0.081 0.000 1.236 60 N CA 0.637 53.631 53.050 -0.093 0.000 0.879 60 N CB 1.304 39.704 38.487 -0.146 0.000 1.088 60 N HN 0.564 nan 8.380 nan 0.000 0.450 61 V N 2.191 122.023 119.914 -0.136 0.000 3.578 61 V HA 0.179 4.299 4.120 -0.000 0.000 0.290 61 V C 1.387 177.398 176.094 -0.139 0.000 1.376 61 V CA 0.073 62.307 62.300 -0.110 0.000 1.083 61 V CB -0.181 31.585 31.823 -0.095 0.000 0.911 61 V HN 0.775 nan 8.190 nan 0.000 0.433 62 G N 1.156 109.833 108.800 -0.206 0.000 2.474 62 G HA2 0.348 4.307 3.960 -0.000 0.000 0.233 62 G HA3 0.348 4.307 3.960 -0.000 0.000 0.233 62 G C 0.059 174.874 174.900 -0.142 0.000 1.278 62 G CA 0.675 45.627 45.100 -0.246 0.000 0.861 62 G HN 0.591 nan 8.290 nan 0.000 0.567 63 E N 0.119 120.273 120.200 -0.077 0.000 2.092 63 E HA 0.374 4.724 4.350 -0.000 0.000 0.271 63 E C 0.701 177.398 176.600 0.161 0.000 0.919 63 E CA -0.609 55.807 56.400 0.027 0.000 0.760 63 E CB 0.706 30.414 29.700 0.012 0.000 1.106 63 E HN 0.828 nan 8.360 nan 0.000 0.408 64 H N 3.061 122.184 119.070 0.088 0.000 2.387 64 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 64 H C 1.660 177.121 175.328 0.223 0.000 1.099 64 H CA 2.828 58.995 56.048 0.199 0.000 1.315 64 H CB 0.177 29.991 29.762 0.087 0.000 1.380 64 H HN 0.673 nan 8.280 nan 0.000 0.513 65 N N -0.163 118.598 118.700 0.102 0.000 2.521 65 N HA -0.021 4.718 4.740 -0.000 0.000 0.188 65 N C 0.806 176.314 175.510 -0.003 0.000 1.146 65 N CA 0.548 53.609 53.050 0.018 0.000 0.893 65 N CB -0.021 38.501 38.487 0.057 0.000 0.975 65 N HN 0.365 nan 8.380 nan 0.000 0.451 66 L N -0.293 120.946 121.223 0.028 0.000 2.700 66 L HA 0.281 4.620 4.340 -0.000 0.000 0.234 66 L C 0.039 176.776 176.870 -0.221 0.000 1.156 66 L CA -0.743 54.067 54.840 -0.050 0.000 0.946 66 L CB -0.311 41.733 42.059 -0.025 0.000 1.216 66 L HN 0.181 nan 8.230 nan 0.000 0.493 67 F N 4.365 123.998 119.950 -0.528 0.000 2.460 67 F HA -0.060 4.467 4.527 -0.000 0.000 0.413 67 F C -1.270 174.190 175.800 -0.567 0.000 0.967 67 F CA -1.294 56.095 58.000 -1.017 0.000 1.122 67 F CB 0.464 39.028 39.000 -0.726 0.000 0.927 67 F HN -0.022 nan 8.300 nan 0.000 0.527 68 P HA 0.187 nan 4.420 nan 0.000 0.235 68 P C 0.785 177.633 177.300 -0.753 0.000 1.177 68 P CA 1.188 63.688 63.100 -1.001 0.000 0.785 68 P CB -0.061 30.770 31.700 -1.449 0.000 0.885 69 G N 0.654 108.681 108.800 -1.288 0.000 2.698 69 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.233 69 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.233 69 G C -2.786 172.219 174.900 0.174 0.000 1.352 69 G CA -0.678 44.165 45.100 -0.429 0.000 0.879 69 G HN 0.084 nan 8.290 nan 0.000 0.567 70 P HA 0.267 nan 4.420 nan 0.000 0.265 70 P C 0.592 177.875 177.300 -0.029 0.000 1.187 70 P CA 0.003 63.193 63.100 0.151 0.000 0.766 70 P CB 0.234 31.989 31.700 0.092 0.000 0.820 71 I N 2.712 123.000 120.570 -0.469 0.000 2.741 71 I HA -0.036 4.133 4.170 -0.000 0.000 0.288 71 I C 0.878 176.685 176.117 -0.518 0.000 1.192 71 I CA 1.073 61.673 61.300 -1.166 0.000 1.426 71 I CB -0.059 37.329 38.000 -1.020 0.000 1.367 71 I HN 0.257 nan 8.210 nan 0.000 0.563 72 D N 6.261 126.394 120.400 -0.445 0.000 2.469 72 D HA 0.210 4.850 4.640 -0.000 0.000 0.251 72 D C -0.125 176.147 176.300 -0.046 0.000 1.173 72 D CA -0.419 53.533 54.000 -0.080 0.000 0.882 72 D CB 0.811 41.655 40.800 0.075 0.000 1.129 72 D HN 0.323 nan 8.370 nan 0.000 0.549 73 N N 0.978 119.647 118.700 -0.052 0.000 2.214 73 N HA -0.034 4.706 4.740 -0.000 0.000 0.214 73 N C 1.476 176.742 175.510 -0.407 0.000 1.132 73 N CA 0.093 53.013 53.050 -0.217 0.000 0.856 73 N CB 0.564 38.879 38.487 -0.287 0.000 1.020 73 N HN 0.382 nan 8.380 nan 0.000 0.509 74 S N -1.022 114.653 115.700 -0.041 0.000 2.419 74 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 74 S C 2.072 176.681 174.600 0.014 0.000 1.016 74 S CA 1.115 59.413 58.200 0.164 0.000 0.974 74 S CB -0.662 62.666 63.200 0.214 0.000 0.786 74 S HN 0.282 nan 8.310 nan 0.000 0.492 75 G N 1.750 110.519 108.800 -0.051 0.000 2.470 75 G HA2 0.001 3.961 3.960 -0.000 0.000 0.220 75 G HA3 0.001 3.961 3.960 -0.000 0.000 0.220 75 G C 1.283 176.131 174.900 -0.088 0.000 1.121 75 G CA 0.699 45.782 45.100 -0.028 0.000 0.766 75 G HN 0.567 nan 8.290 nan 0.000 0.553 76 L N -0.474 120.569 121.223 -0.300 0.000 2.554 76 L HA 0.307 4.647 4.340 -0.000 0.000 0.226 76 L C -0.016 176.703 176.870 -0.252 0.000 1.137 76 L CA -0.355 54.291 54.840 -0.322 0.000 0.863 76 L CB -0.083 41.679 42.059 -0.494 0.000 0.985 76 L HN -0.010 nan 8.230 nan 0.000 0.451 77 F N -0.419 119.543 119.950 0.021 0.000 2.421 77 F HA 0.187 4.713 4.527 -0.000 0.000 0.337 77 F C 1.592 177.408 175.800 0.026 0.000 1.105 77 F CA -1.121 56.886 58.000 0.011 0.000 1.049 77 F CB 1.409 40.410 39.000 0.001 0.000 1.139 77 F HN -0.140 nan 8.300 nan 0.000 0.479 78 S N -0.654 115.181 115.700 0.225 0.000 2.414 78 S HA -0.031 4.439 4.470 -0.000 0.000 0.227 78 S C 0.149 174.816 174.600 0.112 0.000 1.022 78 S CA 0.551 58.834 58.200 0.137 0.000 0.958 78 S CB -0.117 63.146 63.200 0.105 0.000 0.797 78 S HN 0.628 nan 8.310 nan 0.000 0.493 79 D N 0.806 121.268 120.400 0.102 0.000 2.619 79 D HA 0.492 5.131 4.640 -0.000 0.000 0.241 79 D C -2.471 173.841 176.300 0.019 0.000 1.087 79 D CA -2.422 51.607 54.000 0.048 0.000 0.851 79 D CB 2.152 42.959 40.800 0.012 0.000 1.474 79 D HN -0.189 nan 8.370 nan 0.000 0.478 80 P HA 0.073 nan 4.420 nan 0.000 0.221 80 P C 1.014 178.257 177.300 -0.095 0.000 1.155 80 P CA 1.245 64.336 63.100 -0.015 0.000 0.812 80 P CB 0.270 31.985 31.700 0.026 0.000 0.801 81 E N 0.522 120.681 120.200 -0.069 0.000 2.028 81 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 81 E C 2.054 178.577 176.600 -0.128 0.000 0.988 81 E CA 2.121 58.474 56.400 -0.080 0.000 0.799 81 E CB -1.592 28.081 29.700 -0.045 0.000 0.755 81 E HN 0.424 nan 8.360 nan 0.000 0.447 82 S N -1.069 114.553 115.700 -0.129 0.000 2.503 82 S HA 0.053 4.523 4.470 -0.000 0.000 0.217 82 S C 1.090 175.546 174.600 -0.241 0.000 0.999 82 S CA 0.780 58.896 58.200 -0.141 0.000 0.914 82 S CB 0.154 63.309 63.200 -0.076 0.000 0.782 82 S HN 0.569 nan 8.310 nan 0.000 0.520 83 Q N 0.977 120.549 119.800 -0.380 0.000 2.481 83 Q HA -0.135 4.205 4.340 -0.000 0.000 0.272 83 Q C -0.758 175.100 176.000 -0.236 0.000 1.157 83 Q CA 0.853 56.189 55.803 -0.779 0.000 0.935 83 Q CB -2.675 25.374 28.738 -1.149 0.000 1.338 83 Q HN 0.571 nan 8.270 nan 0.000 0.494 84 T N 1.038 115.560 114.554 -0.053 0.000 2.940 84 T HA 0.222 4.572 4.350 -0.000 0.000 0.309 84 T C 0.695 175.509 174.700 0.190 0.000 1.056 84 T CA -0.195 61.935 62.100 0.050 0.000 1.137 84 T CB 0.527 69.424 68.868 0.048 0.000 0.976 84 T HN 0.196 nan 8.240 nan 0.000 0.547 85 L N 3.454 124.771 121.223 0.157 0.000 2.416 85 L HA 0.185 4.525 4.340 -0.000 0.000 0.272 85 L C 1.050 178.018 176.870 0.163 0.000 1.161 85 L CA -0.312 54.617 54.840 0.148 0.000 0.845 85 L CB 0.469 42.528 42.059 0.000 0.000 1.119 85 L HN 0.607 nan 8.230 nan 0.000 0.464 86 K N 2.736 123.222 120.400 0.144 0.000 2.494 86 K HA 0.000 4.320 4.320 -0.000 0.000 0.273 86 K C -0.136 176.561 176.600 0.162 0.000 0.970 86 K CA 0.149 56.515 56.287 0.132 0.000 0.963 86 K CB 0.401 32.972 32.500 0.118 0.000 0.913 86 K HN 0.507 nan 8.250 nan 0.000 0.502 87 E N 1.166 121.370 120.200 0.005 0.000 2.314 87 E HA 0.065 4.414 4.350 -0.000 0.000 0.262 87 E C -0.470 175.965 176.600 -0.275 0.000 1.093 87 E CA -0.506 55.691 56.400 -0.338 0.000 0.908 87 E CB 0.624 29.910 29.700 -0.691 0.000 1.091 87 E HN 0.583 nan 8.360 nan 0.000 0.425 88 H N -1.026 117.976 119.070 -0.112 0.000 2.936 88 H HA -0.178 4.378 4.556 -0.000 0.000 0.276 88 H C -0.493 174.909 175.328 0.123 0.000 1.216 88 H CA 0.310 56.353 56.048 -0.008 0.000 1.132 88 H CB -2.315 27.441 29.762 -0.010 0.000 1.303 88 H HN 0.383 nan 8.280 nan 0.000 0.370 89 L N 1.894 123.316 121.223 0.332 0.000 2.380 89 L HA 0.199 4.539 4.340 -0.000 0.000 0.273 89 L C 1.069 178.132 176.870 0.322 0.000 1.138 89 L CA -0.096 54.954 54.840 0.350 0.000 0.832 89 L CB 0.641 42.970 42.059 0.450 0.000 1.124 89 L HN 0.019 nan 8.230 nan 0.000 0.454 90 I N 2.130 122.771 120.570 0.119 0.000 2.321 90 I HA 0.143 4.312 4.170 -0.000 0.000 0.291 90 I C 0.165 176.032 176.117 -0.416 0.000 0.998 90 I CA -0.494 60.784 61.300 -0.037 0.000 1.227 90 I CB 1.073 39.057 38.000 -0.027 0.000 1.368 90 I HN 0.547 nan 8.210 nan 0.000 0.466 91 D N 6.624 126.703 120.400 -0.534 0.000 2.478 91 D HA -0.085 4.555 4.640 -0.000 0.000 0.234 91 D C 0.957 176.985 176.300 -0.453 0.000 1.154 91 D CA 1.046 54.541 54.000 -0.840 0.000 0.874 91 D CB 0.807 41.448 40.800 -0.265 0.000 1.198 91 D HN 0.568 nan 8.370 nan 0.000 0.455 92 E N 0.379 120.339 120.200 -0.401 0.000 4.250 92 E HA -0.280 4.070 4.350 -0.000 0.000 0.325 92 E C 1.138 177.662 176.600 -0.126 0.000 0.640 92 E CA 1.257 57.556 56.400 -0.169 0.000 1.343 92 E CB -1.416 28.233 29.700 -0.084 0.000 1.759 92 E HN 0.606 nan 8.360 nan 0.000 0.401 93 L N 0.545 121.660 121.223 -0.181 0.000 2.356 93 L HA 0.067 4.406 4.340 -0.000 0.000 0.193 93 L C 1.679 178.510 176.870 -0.064 0.000 1.087 93 L CA 0.979 55.768 54.840 -0.086 0.000 0.817 93 L CB 0.133 42.158 42.059 -0.057 0.000 1.035 93 L HN -0.097 nan 8.230 nan 0.000 0.482 94 D N -1.142 119.192 120.400 -0.111 0.000 2.271 94 D HA 0.037 4.677 4.640 -0.000 0.000 0.206 94 D C -0.570 175.790 176.300 0.101 0.000 0.967 94 D CA 0.669 54.682 54.000 0.021 0.000 0.867 94 D CB 0.567 41.434 40.800 0.111 0.000 0.960 94 D HN 0.330 nan 8.370 nan 0.000 0.509 95 Y N -2.066 118.244 120.300 0.017 0.000 2.656 95 Y HA 0.567 5.117 4.550 -0.000 0.000 0.334 95 Y C -1.312 174.578 175.900 -0.017 0.000 1.179 95 Y CA -1.481 56.616 58.100 -0.005 0.000 1.050 95 Y CB 1.125 39.555 38.460 -0.050 0.000 1.308 95 Y HN -0.278 nan 8.280 nan 0.000 0.456 96 V N 2.980 123.001 119.914 0.179 0.000 2.815 96 V HA 0.658 4.778 4.120 -0.000 0.000 0.314 96 V C -1.259 174.914 176.094 0.132 0.000 1.064 96 V CA -1.256 61.070 62.300 0.042 0.000 0.952 96 V CB 1.930 33.615 31.823 -0.231 0.000 1.020 96 V HN 0.816 nan 8.190 nan 0.000 0.439 97 L N 6.215 127.526 121.223 0.147 0.000 2.272 97 L HA 0.662 5.002 4.340 -0.000 0.000 0.289 97 L C -0.472 176.594 176.870 0.327 0.000 1.032 97 L CA -0.687 54.304 54.840 0.252 0.000 0.810 97 L CB 1.704 43.921 42.059 0.263 0.000 1.205 97 L HN 0.655 nan 8.230 nan 0.000 0.422 98 V N 1.992 122.041 119.914 0.226 0.000 2.715 98 V HA 0.709 4.829 4.120 -0.000 0.000 0.310 98 V C -2.491 173.437 176.094 -0.277 0.000 1.054 98 V CA -2.350 59.966 62.300 0.027 0.000 0.928 98 V CB 1.554 33.339 31.823 -0.064 0.000 1.007 98 V HN 0.464 nan 8.190 nan 0.000 0.437 99 P HA 0.201 nan 4.420 nan 0.000 0.272 99 P C 0.821 177.864 177.300 -0.428 0.000 1.240 99 P CA 0.391 62.774 63.100 -1.195 0.000 0.791 99 P CB 1.195 32.311 31.700 -0.974 0.000 0.978 100 A N 1.544 124.190 122.820 -0.290 0.000 1.927 100 A HA -0.275 4.044 4.320 -0.000 0.000 0.220 100 A C 2.381 179.903 177.584 -0.104 0.000 1.185 100 A CA 2.791 54.830 52.037 0.004 0.000 0.639 100 A CB -1.964 17.079 19.000 0.072 0.000 0.820 100 A HN 0.625 nan 8.150 nan 0.000 0.451 101 E N -0.585 119.524 120.200 -0.151 0.000 2.077 101 E HA 0.025 4.375 4.350 -0.000 0.000 0.193 101 E C 2.284 178.776 176.600 -0.181 0.000 0.989 101 E CA 2.103 58.420 56.400 -0.139 0.000 0.800 101 E CB -1.106 28.533 29.700 -0.103 0.000 0.746 101 E HN 1.067 nan 8.360 nan 0.000 0.452 102 A N -0.150 122.564 122.820 -0.176 0.000 1.929 102 A HA -0.032 4.287 4.320 -0.000 0.000 0.216 102 A C 2.209 179.638 177.584 -0.258 0.000 1.176 102 A CA 1.471 53.396 52.037 -0.187 0.000 0.628 102 A CB -0.823 18.109 19.000 -0.113 0.000 0.816 102 A HN 0.796 nan 8.150 nan 0.000 0.444 103 W N 1.595 122.646 121.300 -0.415 0.000 2.335 103 W HA -0.227 4.433 4.660 -0.000 0.000 0.311 103 W C 1.497 177.694 176.519 -0.538 0.000 1.213 103 W CA 1.983 59.005 57.345 -0.538 0.000 1.274 103 W CB -0.484 28.431 29.460 -0.908 0.000 1.148 103 W HN 0.388 nan 8.180 nan 0.000 0.498 104 N N 1.008 119.396 118.700 -0.519 0.000 2.094 104 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 104 N C 1.626 176.743 175.510 -0.655 0.000 1.023 104 N CA 2.176 54.903 53.050 -0.539 0.000 0.857 104 N CB -0.784 37.528 38.487 -0.291 0.000 1.013 104 N HN 0.308 nan 8.380 nan 0.000 0.426 105 K N 0.665 120.640 120.400 -0.707 0.000 2.002 105 K HA -0.003 4.317 4.320 -0.000 0.000 0.209 105 K C 2.212 177.928 176.600 -1.473 0.000 1.048 105 K CA 0.823 56.391 56.287 -1.198 0.000 0.930 105 K CB -0.245 31.525 32.500 -1.217 0.000 0.714 105 K HN 0.100 nan 8.250 nan 0.000 0.438 106 L N 0.643 121.307 121.223 -0.932 0.000 2.046 106 L HA -0.193 4.146 4.340 -0.000 0.000 0.208 106 L C 2.419 179.040 176.870 -0.415 0.000 1.077 106 L CA 0.529 55.095 54.840 -0.457 0.000 0.747 106 L CB -0.397 41.421 42.059 -0.402 0.000 0.896 106 L HN 0.191 nan 8.230 nan 0.000 0.432 107 L N 0.062 120.793 121.223 -0.820 0.000 2.027 107 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 107 L C 2.263 178.882 176.870 -0.417 0.000 1.074 107 L CA 1.739 56.117 54.840 -0.769 0.000 0.745 107 L CB -0.828 40.532 42.059 -1.166 0.000 0.898 107 L HN 0.195 nan 8.230 nan 0.000 0.433 108 N N -0.622 117.813 118.700 -0.442 0.000 2.094 108 N HA -0.233 4.507 4.740 -0.000 0.000 0.191 108 N C 1.590 177.071 175.510 -0.049 0.000 1.023 108 N CA 1.764 54.666 53.050 -0.248 0.000 0.857 108 N CB -0.451 37.867 38.487 -0.282 0.000 1.013 108 N HN 0.485 nan 8.380 nan 0.000 0.426 109 W N -0.377 120.834 121.300 -0.149 0.000 2.418 109 W HA 0.037 4.697 4.660 -0.000 0.000 0.292 109 W C 1.395 177.681 176.519 -0.389 0.000 1.213 109 W CA 0.400 57.597 57.345 -0.247 0.000 1.283 109 W CB -1.001 28.300 29.460 -0.265 0.000 1.119 109 W HN 0.181 nan 8.180 nan 0.000 0.542 110 Y N -0.900 119.527 120.300 0.211 0.000 2.483 110 Y HA 0.410 4.959 4.550 -0.000 0.000 0.258 110 Y C 1.786 177.716 175.900 0.051 0.000 1.083 110 Y CA 0.480 58.689 58.100 0.181 0.000 1.283 110 Y CB -0.167 38.444 38.460 0.252 0.000 1.178 110 Y HN -0.064 nan 8.280 nan 0.000 0.515 111 G N 0.401 109.232 108.800 0.052 0.000 2.796 111 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.226 111 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.226 111 G C -0.430 174.415 174.900 -0.091 0.000 1.381 111 G CA -0.807 44.276 45.100 -0.027 0.000 0.867 111 G HN 0.767 nan 8.290 nan 0.000 0.552 112 C N -2.101 117.152 119.300 -0.077 0.000 2.889 112 C HA 0.815 5.275 4.460 -0.000 0.000 0.307 112 C C 0.583 175.564 174.990 -0.016 0.000 1.251 112 C CA -0.704 58.261 59.018 -0.088 0.000 1.593 112 C CB 1.130 28.833 27.740 -0.062 0.000 2.104 112 C HN 1.492 nan 8.230 nan 0.000 0.476 113 V N 2.447 122.360 119.914 -0.003 0.000 2.557 113 V HA 0.054 4.174 4.120 -0.000 0.000 0.301 113 V C 0.875 176.990 176.094 0.035 0.000 1.026 113 V CA 0.884 63.203 62.300 0.033 0.000 1.137 113 V CB -0.121 31.734 31.823 0.054 0.000 0.917 113 V HN 1.001 nan 8.190 nan 0.000 0.484 114 E N 4.067 124.285 120.200 0.030 0.000 2.708 114 E HA 0.222 4.572 4.350 -0.000 0.000 0.260 114 E C 1.253 177.862 176.600 0.015 0.000 0.937 114 E CA 1.491 57.903 56.400 0.021 0.000 0.953 114 E CB 0.066 29.777 29.700 0.019 0.000 0.915 114 E HN 0.950 nan 8.360 nan 0.000 0.487 115 G N 3.597 112.399 108.800 0.003 0.000 2.320 115 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.242 115 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.242 115 G C -0.098 174.782 174.900 -0.032 0.000 1.033 115 G CA 0.342 45.430 45.100 -0.020 0.000 0.620 115 G HN 0.564 nan 8.290 nan 0.000 0.517 116 Q N 1.876 121.683 119.800 0.012 0.000 2.307 116 Q HA 0.555 4.895 4.340 -0.000 0.000 0.261 116 Q C 0.628 176.667 176.000 0.065 0.000 1.051 116 Q CA 0.460 56.291 55.803 0.047 0.000 0.911 116 Q CB 0.602 29.450 28.738 0.182 0.000 1.227 116 Q HN 0.819 nan 8.270 nan 0.000 0.418 117 Q N 3.505 123.313 119.800 0.014 0.000 2.352 117 Q HA 0.256 4.596 4.340 -0.000 0.000 0.260 117 Q C -2.360 173.683 176.000 0.071 0.000 0.976 117 Q CA -1.615 54.206 55.803 0.030 0.000 0.881 117 Q CB -0.865 27.854 28.738 -0.033 0.000 1.235 117 Q HN 0.389 nan 8.270 nan 0.000 0.419 118 P HA 0.113 nan 4.420 nan 0.000 0.265 118 P C -0.719 176.479 177.300 -0.170 0.000 1.187 118 P CA 0.206 63.273 63.100 -0.055 0.000 0.766 118 P CB 0.361 32.079 31.700 0.030 0.000 0.820 119 I N 3.090 123.478 120.570 -0.302 0.000 2.268 119 I HA 0.174 4.343 4.170 -0.000 0.000 0.290 119 I C 0.231 176.062 176.117 -0.476 0.000 1.125 119 I CA -0.524 60.592 61.300 -0.306 0.000 1.236 119 I CB 0.631 38.465 38.000 -0.276 0.000 1.469 119 I HN 0.070 nan 8.210 nan 0.000 0.512 120 V N 7.353 126.952 119.914 -0.526 0.000 2.472 120 V HA 0.643 4.762 4.120 -0.000 0.000 0.290 120 V C -0.385 175.413 176.094 -0.493 0.000 1.037 120 V CA -0.253 61.581 62.300 -0.776 0.000 0.908 120 V CB 1.537 32.829 31.823 -0.885 0.000 0.985 120 V HN 0.604 nan 8.190 nan 0.000 0.454 121 R N 4.428 124.663 120.500 -0.441 0.000 2.739 121 R HA 0.549 4.888 4.340 -0.000 0.000 0.271 121 R C -1.300 174.874 176.300 -0.210 0.000 1.010 121 R CA -0.857 55.065 56.100 -0.296 0.000 0.897 121 R CB 2.223 32.347 30.300 -0.293 0.000 1.236 121 R HN 0.718 nan 8.270 nan 0.000 0.466 122 K N 0.587 120.889 120.400 -0.163 0.000 2.118 122 K HA 0.473 4.793 4.320 -0.000 0.000 0.254 122 K C -0.282 176.248 176.600 -0.117 0.000 0.961 122 K CA -0.893 55.332 56.287 -0.104 0.000 0.876 122 K CB 1.860 34.304 32.500 -0.092 0.000 1.077 122 K HN 0.142 nan 8.250 nan 0.000 0.440 123 V N 3.077 122.937 119.914 -0.089 0.000 2.508 123 V HA 0.110 4.230 4.120 -0.000 0.000 0.281 123 V C 0.128 176.156 176.094 -0.110 0.000 1.041 123 V CA -0.451 61.764 62.300 -0.141 0.000 1.016 123 V CB 0.672 32.416 31.823 -0.130 0.000 0.984 123 V HN 0.565 nan 8.190 nan 0.000 0.478 124 V N 1.317 121.146 119.914 -0.142 0.000 2.864 124 V HA 0.991 5.111 4.120 -0.000 0.000 0.314 124 V C -0.122 175.906 176.094 -0.110 0.000 1.073 124 V CA -0.593 61.638 62.300 -0.115 0.000 0.956 124 V CB 1.717 33.464 31.823 -0.127 0.000 1.023 124 V HN 0.896 nan 8.190 nan 0.000 0.435 125 E N 2.847 123.013 120.200 -0.057 0.000 2.200 125 E HA 0.687 5.037 4.350 -0.000 0.000 0.283 125 E C -0.323 176.296 176.600 0.032 0.000 1.015 125 E CA -0.245 56.142 56.400 -0.021 0.000 0.819 125 E CB 0.866 30.554 29.700 -0.020 0.000 1.081 125 E HN 1.510 nan 8.360 nan 0.000 0.397 126 H N -0.721 118.212 119.070 -0.229 0.000 3.015 126 H HA 0.872 5.428 4.556 -0.000 0.000 0.282 126 H C 0.045 175.209 175.328 -0.274 0.000 1.508 126 H CA -1.543 54.379 56.048 -0.210 0.000 1.209 126 H CB 1.288 30.942 29.762 -0.179 0.000 1.869 126 H HN 1.525 nan 8.280 nan 0.000 0.591 127 G N -0.429 108.103 108.800 -0.447 0.000 2.521 127 G HA2 0.035 3.995 3.960 -0.000 0.000 0.589 127 G HA3 0.035 3.995 3.960 -0.000 0.000 0.589 127 G C 0.110 174.957 174.900 -0.088 0.000 1.501 127 G CA -0.211 44.681 45.100 -0.346 0.000 0.887 127 G HN 0.601 nan 8.290 nan 0.000 0.654 128 L N 1.123 122.339 121.223 -0.012 0.000 2.217 128 L HA 0.235 4.575 4.340 -0.000 0.000 0.211 128 L C 1.883 178.850 176.870 0.161 0.000 1.107 128 L CA 1.243 56.117 54.840 0.056 0.000 0.783 128 L CB -0.103 41.987 42.059 0.051 0.000 0.919 128 L HN 0.569 nan 8.230 nan 0.000 0.442 129 F N -1.177 118.759 119.950 -0.024 0.000 2.041 129 F HA 0.285 4.812 4.527 -0.000 0.000 0.209 129 F C 0.531 176.330 175.800 -0.003 0.000 1.271 129 F CA -0.651 57.341 58.000 -0.014 0.000 1.276 129 F CB 0.472 39.463 39.000 -0.016 0.000 1.887 129 F HN -0.538 nan 8.300 nan 0.000 0.164 130 V N 4.107 123.830 119.914 -0.318 0.000 2.644 130 V HA -0.032 4.088 4.120 -0.000 0.000 0.305 130 V C -0.314 175.766 176.094 -0.023 0.000 1.053 130 V CA -0.102 62.033 62.300 -0.275 0.000 1.186 130 V CB -0.082 31.640 31.823 -0.169 0.000 0.895 130 V HN 0.211 nan 8.190 nan 0.000 0.490 131 K N 5.708 126.077 120.400 -0.051 0.000 2.249 131 K HA 0.430 4.750 4.320 -0.000 0.000 0.280 131 K C -0.117 176.542 176.600 0.097 0.000 1.033 131 K CA -0.119 56.160 56.287 -0.014 0.000 0.946 131 K CB 0.938 33.408 32.500 -0.051 0.000 1.005 131 K HN 1.027 nan 8.250 nan 0.000 0.469 132 H N -1.365 117.679 119.070 -0.042 0.000 3.037 132 H HA 0.348 4.904 4.556 -0.000 0.000 0.355 132 H C -1.002 174.375 175.328 0.081 0.000 1.263 132 H CA -0.851 55.196 56.048 -0.002 0.000 1.129 132 H CB 0.268 30.019 29.762 -0.018 0.000 1.861 132 H HN 0.398 nan 8.280 nan 0.000 0.546 133 C N 1.891 121.234 119.300 0.070 0.000 2.466 133 C HA 0.606 5.066 4.460 -0.000 0.000 0.379 133 C C 0.317 175.290 174.990 -0.027 0.000 1.251 133 C CA -0.233 58.775 59.018 -0.016 0.000 2.263 133 C CB 0.025 27.737 27.740 -0.047 0.000 2.511 133 C HN 0.870 nan 8.230 nan 0.000 0.573 134 K N 0.581 120.898 120.400 -0.138 0.000 2.533 134 K HA 0.736 5.056 4.320 -0.000 0.000 0.272 134 K C -1.787 174.658 176.600 -0.257 0.000 0.985 134 K CA -0.731 55.446 56.287 -0.182 0.000 0.876 134 K CB 0.810 33.213 32.500 -0.162 0.000 1.452 134 K HN 0.224 nan 8.250 nan 0.000 0.439 135 V N 1.688 121.445 119.914 -0.262 0.000 2.432 135 V HA 0.108 4.228 4.120 -0.000 0.000 0.271 135 V C -0.105 175.864 176.094 -0.208 0.000 1.046 135 V CA -0.243 61.904 62.300 -0.254 0.000 0.945 135 V CB 0.808 32.471 31.823 -0.267 0.000 0.992 135 V HN 0.849 nan 8.190 nan 0.000 0.471 136 E N 4.092 124.170 120.200 -0.204 0.000 2.003 136 E HA 0.172 4.522 4.350 -0.000 0.000 0.279 136 E C 0.412 176.890 176.600 -0.203 0.000 1.132 136 E CA -0.285 56.009 56.400 -0.177 0.000 0.888 136 E CB 1.007 30.617 29.700 -0.149 0.000 1.056 136 E HN 0.554 nan 8.360 nan 0.000 0.399 137 V N 4.978 124.752 119.914 -0.234 0.000 2.725 137 V HA -0.049 4.071 4.120 -0.000 0.000 0.247 137 V C -0.087 175.651 176.094 -0.593 0.000 1.058 137 V CA 0.621 62.643 62.300 -0.464 0.000 1.080 137 V CB -0.300 31.165 31.823 -0.596 0.000 0.713 137 V HN 0.564 nan 8.190 nan 0.000 0.465 138 Y N 0.130 120.379 120.300 -0.085 0.000 2.334 138 Y HA 0.608 5.157 4.550 -0.000 0.000 0.336 138 Y C 0.007 175.896 175.900 -0.019 0.000 0.960 138 Y CA -0.765 57.304 58.100 -0.051 0.000 1.164 138 Y CB 0.856 39.295 38.460 -0.036 0.000 1.155 138 Y HN 0.011 nan 8.280 nan 0.000 0.478 139 L N 3.487 124.795 121.223 0.142 0.000 2.439 139 L HA 0.368 4.708 4.340 -0.000 0.000 0.259 139 L C -0.347 176.665 176.870 0.237 0.000 1.129 139 L CA -1.148 53.792 54.840 0.167 0.000 0.803 139 L CB 0.884 43.037 42.059 0.156 0.000 1.161 139 L HN 0.477 nan 8.230 nan 0.000 0.462 140 L N 2.032 123.370 121.223 0.191 0.000 2.313 140 L HA 0.173 4.513 4.340 -0.000 0.000 0.282 140 L C 0.196 177.110 176.870 0.074 0.000 1.092 140 L CA 0.411 55.336 54.840 0.142 0.000 0.831 140 L CB 0.506 42.640 42.059 0.126 0.000 1.159 140 L HN 0.459 nan 8.230 nan 0.000 0.442 141 E N 5.921 126.068 120.200 -0.088 0.000 2.229 141 E HA 0.323 4.673 4.350 -0.000 0.000 0.283 141 E C -1.451 175.100 176.600 -0.081 0.000 1.030 141 E CA -0.280 55.891 56.400 -0.382 0.000 0.836 141 E CB 0.797 30.236 29.700 -0.434 0.000 1.068 141 E HN 0.639 nan 8.360 nan 0.000 0.401 142 L N 3.614 124.839 121.223 0.004 0.000 2.354 142 L HA 0.441 4.781 4.340 -0.000 0.000 0.264 142 L C -0.099 176.830 176.870 0.099 0.000 1.008 142 L CA -1.068 53.834 54.840 0.104 0.000 0.819 142 L CB 1.975 44.151 42.059 0.194 0.000 1.339 142 L HN 0.214 nan 8.230 nan 0.000 0.420 143 K N 3.913 124.370 120.400 0.096 0.000 2.263 143 K HA 0.572 4.892 4.320 -0.000 0.000 0.272 143 K C -1.009 175.681 176.600 0.151 0.000 1.033 143 K CA -0.333 56.018 56.287 0.106 0.000 0.884 143 K CB 1.614 34.159 32.500 0.076 0.000 1.107 143 K HN 0.451 nan 8.250 nan 0.000 0.460 144 L N 3.154 124.502 121.223 0.209 0.000 2.329 144 L HA 0.581 4.920 4.340 -0.000 0.000 0.279 144 L C 0.259 177.343 176.870 0.357 0.000 1.014 144 L CA -0.971 54.048 54.840 0.298 0.000 0.814 144 L CB 1.484 43.768 42.059 0.375 0.000 1.257 144 L HN 0.779 nan 8.230 nan 0.000 0.424 145 C N 0.090 119.500 119.300 0.184 0.000 3.332 145 C HA 0.644 5.103 4.460 -0.000 0.000 0.329 145 C C -0.862 173.855 174.990 -0.455 0.000 1.434 145 C CA -0.771 58.161 59.018 -0.143 0.000 1.314 145 C CB 2.194 29.904 27.740 -0.049 0.000 1.664 145 C HN 0.890 nan 8.230 nan 0.000 0.457 146 E N 1.116 120.880 120.200 -0.727 0.000 2.183 146 E HA 0.243 4.592 4.350 -0.000 0.000 0.271 146 E C 0.417 176.872 176.600 -0.242 0.000 0.919 146 E CA -0.182 55.876 56.400 -0.570 0.000 0.781 146 E CB 1.787 31.003 29.700 -0.806 0.000 1.140 146 E HN 0.812 nan 8.360 nan 0.000 0.402 147 N N 2.069 120.702 118.700 -0.111 0.000 2.091 147 N HA -0.235 4.505 4.740 -0.000 0.000 0.193 147 N C 1.452 176.918 175.510 -0.072 0.000 1.021 147 N CA 2.331 55.344 53.050 -0.061 0.000 0.862 147 N CB -0.017 38.466 38.487 -0.006 0.000 1.018 147 N HN 0.380 nan 8.380 nan 0.000 0.429 148 S N -2.372 113.283 115.700 -0.075 0.000 2.603 148 S HA 0.027 4.497 4.470 -0.000 0.000 0.220 148 S C -0.025 174.540 174.600 -0.059 0.000 0.967 148 S CA 0.260 58.426 58.200 -0.057 0.000 0.920 148 S CB 0.092 63.267 63.200 -0.042 0.000 0.773 148 S HN 0.321 nan 8.310 nan 0.000 0.529 149 D N 0.485 120.835 120.400 -0.082 0.000 3.250 149 D HA 0.300 4.940 4.640 -0.000 0.000 0.252 149 D C -2.680 173.576 176.300 -0.072 0.000 1.342 149 D CA -1.292 52.669 54.000 -0.064 0.000 0.807 149 D CB 1.010 41.778 40.800 -0.053 0.000 1.449 149 D HN -0.004 nan 8.370 nan 0.000 0.610 150 P HA -0.038 nan 4.420 nan 0.000 0.230 150 P C 1.285 178.578 177.300 -0.013 0.000 1.158 150 P CA 1.015 64.093 63.100 -0.037 0.000 0.769 150 P CB 0.168 31.857 31.700 -0.019 0.000 0.807 151 T N -4.477 110.073 114.554 -0.007 0.000 3.014 151 T HA -0.031 4.319 4.350 -0.000 0.000 0.263 151 T C 1.103 175.821 174.700 0.029 0.000 1.078 151 T CA 0.250 62.357 62.100 0.011 0.000 1.135 151 T CB -1.041 67.832 68.868 0.009 0.000 0.895 151 T HN -0.036 nan 8.240 nan 0.000 0.480 152 N N 2.057 120.775 118.700 0.031 0.000 2.549 152 N HA 0.208 4.947 4.740 -0.000 0.000 0.267 152 N C -1.331 174.257 175.510 0.131 0.000 1.182 152 N CA -0.130 52.969 53.050 0.082 0.000 1.019 152 N CB -0.156 38.392 38.487 0.101 0.000 1.380 152 N HN 0.143 nan 8.380 nan 0.000 0.505 153 V N 4.573 124.561 119.914 0.123 0.000 2.417 153 V HA 0.402 4.522 4.120 -0.000 0.000 0.291 153 V C 0.087 176.273 176.094 0.154 0.000 1.024 153 V CA -0.769 61.618 62.300 0.145 0.000 0.861 153 V CB 1.268 33.145 31.823 0.090 0.000 0.985 153 V HN 0.411 nan 8.190 nan 0.000 0.436 154 L N 3.719 125.063 121.223 0.201 0.000 2.322 154 L HA 0.556 4.895 4.340 -0.000 0.000 0.281 154 L C 0.388 177.319 176.870 0.101 0.000 1.014 154 L CA -0.298 54.617 54.840 0.126 0.000 0.815 154 L CB 1.979 44.089 42.059 0.085 0.000 1.247 154 L HN 0.629 nan 8.230 nan 0.000 0.421 155 S N 1.752 117.487 115.700 0.057 0.000 2.545 155 S HA 0.450 4.919 4.470 -0.000 0.000 0.275 155 S C -0.620 173.983 174.600 0.005 0.000 1.299 155 S CA -0.338 57.880 58.200 0.030 0.000 1.048 155 S CB 0.773 63.985 63.200 0.021 0.000 0.938 155 S HN 0.718 nan 8.310 nan 0.000 0.496 156 C N 5.512 124.796 119.300 -0.027 0.000 2.880 156 C HA 0.517 4.977 4.460 -0.000 0.000 0.320 156 C C -1.242 173.572 174.990 -0.293 0.000 1.176 156 C CA -0.650 58.287 59.018 -0.134 0.000 1.390 156 C CB 0.970 28.645 27.740 -0.107 0.000 1.846 156 C HN 1.024 nan 8.230 nan 0.000 0.478 157 H N 3.063 121.896 119.070 -0.395 0.000 2.467 157 H HA 0.574 5.130 4.556 -0.000 0.000 0.326 157 H C -1.074 173.921 175.328 -0.554 0.000 1.094 157 H CA 0.307 56.183 56.048 -0.287 0.000 1.253 157 H CB 1.269 30.931 29.762 -0.167 0.000 1.439 157 H HN 0.545 nan 8.280 nan 0.000 0.479 158 F N 0.045 120.042 119.950 0.078 0.000 2.577 158 F HA 0.171 4.698 4.527 -0.000 0.000 0.318 158 F C 0.770 176.589 175.800 0.032 0.000 1.065 158 F CA -0.785 57.239 58.000 0.040 0.000 0.929 158 F CB 1.790 40.799 39.000 0.015 0.000 1.237 158 F HN 0.324 nan 8.300 nan 0.000 0.468 159 S N 1.089 116.905 115.700 0.195 0.000 2.576 159 S HA 0.113 4.583 4.470 -0.000 0.000 0.276 159 S C 1.223 175.878 174.600 0.091 0.000 1.339 159 S CA -0.502 57.755 58.200 0.094 0.000 1.039 159 S CB 0.693 63.920 63.200 0.044 0.000 0.902 159 S HN 0.782 nan 8.310 nan 0.000 0.516 160 K N 2.786 123.212 120.400 0.043 0.000 2.209 160 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 160 K C 1.611 178.219 176.600 0.014 0.000 1.048 160 K CA 1.500 57.802 56.287 0.025 0.000 0.940 160 K CB -0.391 32.113 32.500 0.006 0.000 0.729 160 K HN 0.512 nan 8.250 nan 0.000 0.451 161 A N 1.405 124.230 122.820 0.009 0.000 2.178 161 A HA 0.030 4.350 4.320 -0.000 0.000 0.211 161 A C -0.044 177.548 177.584 0.012 0.000 1.157 161 A CA 0.132 52.172 52.037 0.005 0.000 0.780 161 A CB -0.159 18.835 19.000 -0.009 0.000 0.828 161 A HN 0.291 nan 8.150 nan 0.000 0.476 162 D N 1.243 121.664 120.400 0.034 0.000 2.400 162 D HA 0.296 4.935 4.640 -0.000 0.000 0.238 162 D C 0.955 177.257 176.300 0.003 0.000 1.157 162 D CA 0.933 54.959 54.000 0.043 0.000 0.889 162 D CB 0.792 41.661 40.800 0.115 0.000 1.199 162 D HN 0.419 nan 8.370 nan 0.000 0.436 163 T N -1.803 112.746 114.554 -0.009 0.000 2.884 163 T HA 0.283 4.633 4.350 -0.000 0.000 0.277 163 T C 1.591 176.248 174.700 -0.072 0.000 0.976 163 T CA -0.829 61.250 62.100 -0.035 0.000 0.956 163 T CB 0.689 69.542 68.868 -0.024 0.000 1.113 163 T HN 0.085 nan 8.240 nan 0.000 0.554 164 I N 0.692 121.216 120.570 -0.078 0.000 2.315 164 I HA -0.043 4.127 4.170 -0.000 0.000 0.248 164 I C 3.005 179.072 176.117 -0.083 0.000 1.117 164 I CA 1.378 62.616 61.300 -0.103 0.000 1.404 164 I CB -2.255 35.692 38.000 -0.088 0.000 1.071 164 I HN 0.874 nan 8.210 nan 0.000 0.419 165 A N 0.697 123.487 122.820 -0.050 0.000 1.917 165 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 165 A C 2.460 180.036 177.584 -0.012 0.000 1.182 165 A CA 2.639 54.661 52.037 -0.026 0.000 0.633 165 A CB -1.212 17.779 19.000 -0.014 0.000 0.819 165 A HN 0.409 nan 8.150 nan 0.000 0.448 166 T N 0.403 114.952 114.554 -0.009 0.000 2.699 166 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 166 T C 1.774 176.503 174.700 0.048 0.000 1.036 166 T CA 1.660 63.784 62.100 0.040 0.000 1.147 166 T CB -0.465 68.451 68.868 0.080 0.000 0.862 166 T HN 0.468 nan 8.240 nan 0.000 0.446 167 I N 1.283 121.793 120.570 -0.100 0.000 2.179 167 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 167 I C 3.248 179.357 176.117 -0.014 0.000 1.088 167 I CA 1.779 62.957 61.300 -0.203 0.000 1.357 167 I CB -0.927 36.819 38.000 -0.423 0.000 1.051 167 I HN 0.359 nan 8.210 nan 0.000 0.409 168 E N 1.676 121.868 120.200 -0.012 0.000 2.085 168 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 168 E C 2.188 178.827 176.600 0.065 0.000 0.994 168 E CA 1.852 58.273 56.400 0.035 0.000 0.801 168 E CB -0.659 29.050 29.700 0.016 0.000 0.743 168 E HN 0.482 nan 8.360 nan 0.000 0.453 169 K N 0.071 120.504 120.400 0.054 0.000 2.032 169 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 169 K C 1.480 178.122 176.600 0.071 0.000 1.048 169 K CA 1.230 57.552 56.287 0.058 0.000 0.927 169 K CB -0.119 32.410 32.500 0.050 0.000 0.712 169 K HN 0.374 nan 8.250 nan 0.000 0.441 173 K N 1.763 122.167 120.400 0.006 0.000 2.026 173 K HA 0.010 4.330 4.320 -0.000 0.000 0.208 173 K C 1.673 178.209 176.600 -0.108 0.000 1.048 173 K CA 1.453 57.718 56.287 -0.035 0.000 0.929 173 K CB -0.009 32.470 32.500 -0.034 0.000 0.713 173 K HN 0.089 nan 8.250 nan 0.000 0.439 174 L N -0.350 120.722 121.223 -0.250 0.000 2.291 174 L HA -0.043 4.297 4.340 -0.000 0.000 0.214 174 L C 1.104 177.641 176.870 -0.554 0.000 1.120 174 L CA 0.615 55.153 54.840 -0.504 0.000 0.799 174 L CB 0.005 41.549 42.059 -0.858 0.000 0.925 174 L HN 0.169 nan 8.230 nan 0.000 0.446 175 F N -1.633 118.341 119.950 0.039 0.000 2.746 175 F HA 0.231 4.758 4.527 -0.000 0.000 0.320 175 F C 0.730 176.547 175.800 0.028 0.000 1.097 175 F CA -0.960 57.061 58.000 0.036 0.000 1.195 175 F CB -0.422 38.605 39.000 0.045 0.000 1.056 175 F HN -0.021 nan 8.300 nan 0.000 0.562 176 N N 1.752 120.531 118.700 0.132 0.000 2.708 176 N HA -0.230 4.510 4.740 -0.000 0.000 0.255 176 N C -0.871 174.698 175.510 0.098 0.000 1.046 176 N CA 0.228 53.331 53.050 0.088 0.000 0.715 176 N CB -1.281 37.248 38.487 0.069 0.000 0.895 176 N HN 0.333 nan 8.380 nan 0.000 0.545 177 I N 1.282 121.918 120.570 0.110 0.000 2.304 177 I HA 0.303 4.472 4.170 -0.000 0.000 0.291 177 I C -1.623 174.529 176.117 0.058 0.000 1.018 177 I CA -1.970 59.383 61.300 0.088 0.000 1.260 177 I CB 1.022 39.090 38.000 0.113 0.000 1.390 177 I HN 0.118 nan 8.210 nan 0.000 0.475 178 P HA -0.068 nan 4.420 nan 0.000 0.261 178 P C 0.437 177.753 177.300 0.026 0.000 1.173 178 P CA 0.088 63.203 63.100 0.024 0.000 0.760 178 P CB 0.762 32.468 31.700 0.011 0.000 0.783 179 A N 2.988 125.823 122.820 0.024 0.000 2.172 179 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 179 A C 1.975 179.571 177.584 0.020 0.000 1.154 179 A CA 1.737 53.789 52.037 0.025 0.000 0.701 179 A CB -1.032 17.980 19.000 0.021 0.000 0.789 179 A HN 0.564 nan 8.150 nan 0.000 0.465 180 E N -0.242 119.966 120.200 0.013 0.000 2.442 180 E HA 0.154 4.504 4.350 -0.000 0.000 0.195 180 E C 1.223 177.825 176.600 0.004 0.000 1.030 180 E CA 0.542 56.947 56.400 0.008 0.000 0.869 180 E CB -0.282 29.419 29.700 0.002 0.000 0.857 180 E HN 0.591 nan 8.360 nan 0.000 0.505 181 R N 0.537 121.039 120.500 0.003 0.000 2.637 181 R HA 0.392 4.731 4.340 -0.000 0.000 0.269 181 R C -0.597 175.709 176.300 0.011 0.000 1.089 181 R CA -0.271 55.822 56.100 -0.012 0.000 1.177 181 R CB 0.733 31.024 30.300 -0.016 0.000 1.091 181 R HN 0.163 nan 8.270 nan 0.000 0.540 182 E N -0.058 120.137 120.200 -0.008 0.000 2.191 182 E HA 0.350 4.700 4.350 -0.000 0.000 0.278 182 E C -1.177 175.523 176.600 0.166 0.000 0.972 182 E CA -0.169 56.279 56.400 0.079 0.000 0.804 182 E CB 1.424 31.172 29.700 0.081 0.000 1.110 182 E HN 0.700 nan 8.360 nan 0.000 0.394 183 T N 0.844 115.558 114.554 0.267 0.000 2.906 183 T HA 0.755 5.105 4.350 -0.000 0.000 0.295 183 T C -0.399 174.460 174.700 0.265 0.000 1.075 183 T CA -1.046 61.236 62.100 0.302 0.000 1.005 183 T CB 1.402 70.368 68.868 0.163 0.000 1.136 183 T HN 0.320 nan 8.240 nan 0.000 0.498 184 R N 0.509 121.136 120.500 0.211 0.000 2.621 184 R HA 0.684 5.023 4.340 -0.000 0.000 0.292 184 R C -1.549 174.616 176.300 -0.225 0.000 0.969 184 R CA -0.895 55.121 56.100 -0.140 0.000 0.887 184 R CB 1.806 31.931 30.300 -0.292 0.000 1.180 184 R HN 0.568 nan 8.270 nan 0.000 0.450 185 L N 3.441 124.420 121.223 -0.407 0.000 2.296 185 L HA 0.534 4.873 4.340 -0.000 0.000 0.286 185 L C -1.686 174.930 176.870 -0.423 0.000 1.023 185 L CA -0.384 54.306 54.840 -0.249 0.000 0.812 185 L CB 0.858 42.843 42.059 -0.124 0.000 1.223 185 L HN 0.574 nan 8.230 nan 0.000 0.421 186 W N 4.245 125.591 121.300 0.075 0.000 2.538 186 W HA 0.408 5.068 4.660 -0.001 0.000 0.322 186 W C -0.013 176.606 176.519 0.166 0.000 1.028 186 W CA -0.602 56.824 57.345 0.136 0.000 1.228 186 W CB 1.104 30.667 29.460 0.172 0.000 1.356 186 W HN 0.479 nan 8.180 nan 0.000 0.452 187 N N 3.860 122.778 118.700 0.364 0.000 2.402 187 N HA 0.025 4.765 4.740 -0.000 0.000 0.252 187 N C -0.434 175.216 175.510 0.234 0.000 1.118 187 N CA -0.121 53.090 53.050 0.268 0.000 0.945 187 N CB 0.628 39.247 38.487 0.220 0.000 1.147 187 N HN 0.379 nan 8.380 nan 0.000 0.495 188 K N 4.782 125.203 120.400 0.036 0.000 2.220 188 K HA 0.035 4.355 4.320 -0.000 0.000 0.283 188 K C -0.520 175.931 176.600 -0.249 0.000 1.098 188 K CA -0.348 55.669 56.287 -0.451 0.000 0.928 188 K CB -0.074 32.128 32.500 -0.497 0.000 1.214 188 K HN 0.586 nan 8.250 nan 0.000 0.442 192 N N 0.860 119.470 118.700 -0.151 0.000 2.351 192 N HA 0.518 5.257 4.740 -0.000 0.000 0.254 192 N C -0.246 175.246 175.510 -0.031 0.000 1.241 192 N CA 0.405 53.440 53.050 -0.025 0.000 0.883 192 N CB 1.092 39.588 38.487 0.015 0.000 1.202 192 N HN 0.444 nan 8.380 nan 0.000 0.512 193 T N 0.336 114.691 114.554 -0.332 0.000 2.794 193 T HA 0.615 4.965 4.350 -0.000 0.000 0.280 193 T C -1.398 172.895 174.700 -0.679 0.000 0.987 193 T CA -0.023 61.849 62.100 -0.378 0.000 0.993 193 T CB 0.577 69.154 68.868 -0.485 0.000 0.939 193 T HN 0.373 nan 8.240 nan 0.000 0.449 194 Y N 0.973 121.118 120.300 -0.257 0.000 2.477 194 Y HA 0.493 5.042 4.550 -0.001 0.000 0.347 194 Y C 0.182 176.257 175.900 0.292 0.000 0.981 194 Y CA -1.119 56.974 58.100 -0.011 0.000 1.033 194 Y CB 1.947 40.377 38.460 -0.049 0.000 1.245 194 Y HN 0.596 nan 8.280 nan 0.000 0.455 195 E N 2.600 123.169 120.200 0.614 0.000 2.199 195 E HA 0.276 4.626 4.350 -0.000 0.000 0.269 195 E C -1.333 175.519 176.600 0.420 0.000 0.899 195 E CA -0.916 55.787 56.400 0.505 0.000 0.772 195 E CB 1.609 31.524 29.700 0.358 0.000 1.155 195 E HN 0.700 nan 8.360 nan 0.000 0.408 196 Q N 4.540 124.445 119.800 0.175 0.000 2.286 196 Q HA 0.232 4.572 4.340 -0.000 0.000 0.257 196 Q C -0.902 174.960 176.000 -0.230 0.000 0.941 196 Q CA -0.439 55.142 55.803 -0.370 0.000 0.912 196 Q CB 0.760 29.014 28.738 -0.806 0.000 1.192 196 Q HN 0.592 nan 8.270 nan 0.000 0.410 197 L N 4.137 125.200 121.223 -0.267 0.000 2.268 197 L HA 0.182 4.522 4.340 -0.000 0.000 0.289 197 L C 0.661 177.401 176.870 -0.217 0.000 1.064 197 L CA -0.156 54.579 54.840 -0.175 0.000 0.824 197 L CB 0.804 42.791 42.059 -0.121 0.000 1.202 197 L HN 0.841 nan 8.230 nan 0.000 0.433 198 S N 0.664 116.263 115.700 -0.169 0.000 2.593 198 S HA 0.133 4.602 4.470 -0.000 0.000 0.235 198 S C 0.808 175.346 174.600 -0.102 0.000 1.059 198 S CA -0.435 57.671 58.200 -0.158 0.000 0.953 198 S CB 0.335 63.434 63.200 -0.168 0.000 0.897 198 S HN 0.315 nan 8.310 nan 0.000 0.507 199 K N 2.767 123.117 120.400 -0.084 0.000 2.155 199 K HA 0.325 4.645 4.320 -0.000 0.000 0.240 199 K C 0.495 177.059 176.600 -0.059 0.000 1.193 199 K CA -0.197 56.053 56.287 -0.062 0.000 1.104 199 K CB -0.255 32.214 32.500 -0.051 0.000 1.558 199 K HN 0.463 nan 8.250 nan 0.000 0.313 200 L N 0.666 121.854 121.223 -0.057 0.000 2.549 200 L HA -0.152 4.188 4.340 -0.000 0.000 0.229 200 L C 1.979 178.825 176.870 -0.039 0.000 1.158 200 L CA 1.347 56.156 54.840 -0.052 0.000 0.842 200 L CB -0.654 41.378 42.059 -0.045 0.000 0.952 200 L HN 0.510 nan 8.230 nan 0.000 0.452 201 D N 0.789 121.168 120.400 -0.035 0.000 2.183 201 D HA -0.092 4.548 4.640 -0.000 0.000 0.203 201 D C 0.879 177.163 176.300 -0.026 0.000 0.969 201 D CA 0.816 54.801 54.000 -0.026 0.000 0.842 201 D CB -0.471 40.315 40.800 -0.023 0.000 0.957 201 D HN 0.530 nan 8.370 nan 0.000 0.484 202 N N 0.016 118.697 118.700 -0.032 0.000 2.476 202 N HA 0.346 5.086 4.740 -0.000 0.000 0.275 202 N C 0.283 175.773 175.510 -0.033 0.000 1.190 202 N CA 0.160 53.193 53.050 -0.029 0.000 0.977 202 N CB 0.696 39.166 38.487 -0.029 0.000 1.200 202 N HN 0.253 nan 8.380 nan 0.000 0.515 203 T N -2.456 112.082 114.554 -0.026 0.000 2.748 203 T HA 0.173 4.523 4.350 -0.000 0.000 0.304 203 T C 1.393 176.071 174.700 -0.037 0.000 1.041 203 T CA -0.558 61.528 62.100 -0.025 0.000 1.033 203 T CB 0.059 68.920 68.868 -0.013 0.000 0.995 203 T HN 0.482 nan 8.240 nan 0.000 0.536 204 I N 0.751 121.299 120.570 -0.037 0.000 2.546 204 I HA -0.149 4.021 4.170 -0.000 0.000 0.255 204 I C 2.878 178.970 176.117 -0.042 0.000 1.163 204 I CA 1.059 62.329 61.300 -0.050 0.000 1.457 204 I CB -0.517 37.457 38.000 -0.044 0.000 1.092 204 I HN 0.740 nan 8.210 nan 0.000 0.434 205 Q N 0.783 120.565 119.800 -0.030 0.000 2.016 205 Q HA -0.200 4.139 4.340 -0.000 0.000 0.200 205 Q C 1.669 177.643 176.000 -0.042 0.000 0.978 205 Q CA 1.440 57.222 55.803 -0.035 0.000 0.833 205 Q CB -0.157 28.573 28.738 -0.014 0.000 0.895 205 Q HN 0.408 nan 8.270 nan 0.000 0.427 206 D N 0.501 120.882 120.400 -0.033 0.000 2.280 206 D HA -0.169 4.471 4.640 -0.000 0.000 0.206 206 D C 1.315 177.590 176.300 -0.041 0.000 0.988 206 D CA 1.335 55.315 54.000 -0.033 0.000 0.886 206 D CB -0.061 40.722 40.800 -0.028 0.000 0.914 206 D HN 0.313 nan 8.370 nan 0.000 0.473 207 A N -0.414 122.378 122.820 -0.046 0.000 2.169 207 A HA 0.423 4.743 4.320 -0.000 0.000 0.210 207 A C 1.725 179.281 177.584 -0.047 0.000 1.168 207 A CA 0.799 52.809 52.037 -0.045 0.000 0.813 207 A CB -0.067 18.905 19.000 -0.047 0.000 0.861 207 A HN 0.194 nan 8.150 nan 0.000 0.481 208 G N 0.152 108.909 108.800 -0.072 0.000 2.338 208 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.296 208 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.296 208 G C -0.025 174.806 174.900 -0.114 0.000 1.040 208 G CA 0.472 45.495 45.100 -0.127 0.000 1.004 208 G HN 0.481 nan 8.290 nan 0.000 0.509 209 L N -0.750 120.440 121.223 -0.055 0.000 2.371 209 L HA 0.504 4.844 4.340 -0.000 0.000 0.272 209 L C 0.884 177.768 176.870 0.024 0.000 1.124 209 L CA -0.914 53.965 54.840 0.063 0.000 0.816 209 L CB 0.546 42.628 42.059 0.040 0.000 1.129 209 L HN 0.226 nan 8.230 nan 0.000 0.448 210 Y N 0.180 120.481 120.300 0.001 0.000 2.432 210 Y HA 0.210 4.759 4.550 -0.001 0.000 0.322 210 Y C 0.492 176.398 175.900 0.010 0.000 1.246 210 Y CA -1.175 56.928 58.100 0.006 0.000 1.268 210 Y CB 0.731 39.196 38.460 0.008 0.000 1.276 210 Y HN 0.450 nan 8.280 nan 0.000 0.499 211 Q N 0.748 120.649 119.800 0.169 0.000 2.286 211 Q HA 0.087 4.427 4.340 -0.000 0.000 0.290 211 Q C 0.980 177.034 176.000 0.090 0.000 1.049 211 Q CA 1.127 56.988 55.803 0.097 0.000 0.923 211 Q CB 0.614 29.394 28.738 0.070 0.000 1.183 211 Q HN 1.056 nan 8.270 nan 0.000 0.383 212 G N 2.480 111.311 108.800 0.052 0.000 2.168 212 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.263 212 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.263 212 G C 0.316 175.245 174.900 0.048 0.000 0.977 212 G CA 0.681 45.804 45.100 0.039 0.000 0.659 212 G HN 0.566 nan 8.290 nan 0.000 0.533 213 Q N 0.078 119.922 119.800 0.074 0.000 2.333 213 Q HA 0.393 4.733 4.340 -0.000 0.000 0.299 213 Q C 0.431 176.469 176.000 0.063 0.000 1.067 213 Q CA 0.362 56.209 55.803 0.074 0.000 0.943 213 Q CB 0.751 29.559 28.738 0.116 0.000 1.233 213 Q HN 0.437 nan 8.270 nan 0.000 0.401 214 V N 6.177 126.120 119.914 0.049 0.000 2.407 214 V HA 0.348 4.468 4.120 -0.000 0.000 0.278 214 V C -0.131 176.017 176.094 0.089 0.000 1.037 214 V CA -0.513 61.823 62.300 0.060 0.000 0.900 214 V CB 0.759 32.600 31.823 0.030 0.000 0.983 214 V HN 0.663 nan 8.190 nan 0.000 0.459 215 L N 5.477 126.768 121.223 0.114 0.000 2.346 215 L HA 0.699 5.038 4.340 -0.000 0.000 0.276 215 L C -0.552 176.418 176.870 0.167 0.000 1.006 215 L CA -0.783 54.142 54.840 0.142 0.000 0.817 215 L CB 2.040 44.160 42.059 0.102 0.000 1.272 215 L HN 0.467 nan 8.230 nan 0.000 0.421 216 V N 5.072 125.120 119.914 0.224 0.000 2.487 216 V HA 0.511 4.631 4.120 -0.000 0.000 0.298 216 V C -0.586 175.650 176.094 0.236 0.000 1.028 216 V CA -0.435 61.984 62.300 0.198 0.000 0.860 216 V CB 2.085 34.037 31.823 0.215 0.000 0.991 216 V HN 0.650 nan 8.190 nan 0.000 0.427 217 I N 5.461 126.124 120.570 0.154 0.000 2.428 217 I HA 0.542 4.712 4.170 -0.000 0.000 0.296 217 I C -0.179 176.046 176.117 0.179 0.000 0.985 217 I CA -0.104 61.299 61.300 0.172 0.000 1.260 217 I CB 1.218 39.311 38.000 0.155 0.000 1.389 217 I HN 0.865 nan 8.210 nan 0.000 0.484 218 E N 8.933 129.295 120.200 0.271 0.000 2.235 218 E HA 0.481 4.831 4.350 -0.000 0.000 0.252 218 E C -2.664 174.136 176.600 0.334 0.000 0.886 218 E CA -2.262 54.320 56.400 0.303 0.000 0.767 218 E CB 1.608 31.583 29.700 0.459 0.000 1.205 218 E HN 0.284 nan 8.360 nan 0.000 0.421 219 P HA 0.077 nan 4.420 nan 0.000 0.279 219 P C -0.995 176.256 177.300 -0.082 0.000 1.239 219 P CA -0.366 62.783 63.100 0.082 0.000 0.789 219 P CB 0.699 32.413 31.700 0.024 0.000 0.933 220 Q N 2.788 122.346 119.800 -0.404 0.000 2.289 220 Q HA 0.049 4.388 4.340 -0.000 0.000 0.273 220 Q C 0.048 175.762 176.000 -0.477 0.000 1.029 220 Q CA -0.162 55.065 55.803 -0.961 0.000 0.896 220 Q CB 0.053 28.128 28.738 -1.104 0.000 1.182 220 Q HN 0.321 nan 8.270 nan 0.000 0.385 221 N N 2.762 121.213 118.700 -0.414 0.000 2.395 221 N HA -0.084 4.655 4.740 -0.000 0.000 0.246 221 N C 0.886 176.268 175.510 -0.214 0.000 1.246 221 N CA 0.908 53.820 53.050 -0.230 0.000 0.879 221 N CB 0.668 39.055 38.487 -0.167 0.000 1.098 221 N HN 0.843 nan 8.380 nan 0.000 0.444 222 E N 1.248 121.367 120.200 -0.135 0.000 2.209 222 E HA -0.226 4.123 4.350 -0.000 0.000 0.196 222 E C 1.038 177.578 176.600 -0.101 0.000 0.993 222 E CA 1.795 58.132 56.400 -0.106 0.000 0.819 222 E CB -0.646 29.012 29.700 -0.069 0.000 0.745 222 E HN 0.779 nan 8.360 nan 0.000 0.477 223 D N -2.585 117.754 120.400 -0.101 0.000 2.277 223 D HA 0.248 4.888 4.640 -0.000 0.000 0.208 223 D C 1.611 177.855 176.300 -0.093 0.000 0.962 223 D CA 1.516 55.468 54.000 -0.080 0.000 0.865 223 D CB 0.190 40.954 40.800 -0.060 0.000 0.939 223 D HN 0.823 nan 8.370 nan 0.000 0.510 224 G N -1.185 107.524 108.800 -0.151 0.000 2.545 224 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.195 224 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.195 224 G C 0.581 175.347 174.900 -0.223 0.000 1.009 224 G CA 0.165 45.166 45.100 -0.166 0.000 0.703 224 G HN 0.539 nan 8.290 nan 0.000 0.479 225 T N -0.460 113.996 114.554 -0.163 0.000 2.589 225 T HA 0.391 4.741 4.350 -0.000 0.000 0.342 225 T C -0.761 173.793 174.700 -0.243 0.000 1.044 225 T CA 0.799 62.843 62.100 -0.093 0.000 1.020 225 T CB 0.262 69.111 68.868 -0.030 0.000 1.070 225 T HN 0.319 nan 8.240 nan 0.000 0.524 226 W N 1.565 122.870 121.300 0.008 0.000 2.756 226 W HA 0.394 5.054 4.660 -0.000 0.000 0.333 226 W C -2.065 174.451 176.519 -0.006 0.000 1.025 226 W CA -1.556 55.798 57.345 0.016 0.000 1.246 226 W CB 0.838 30.321 29.460 0.037 0.000 1.358 226 W HN 0.590 nan 8.180 nan 0.000 0.444 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.161 63.100 0.101 0.000 0.800 227 P CB 0.000 31.738 31.700 0.064 0.000 0.726