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 2pbl_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXELDDAYAN GAYIEGAADY PPRWAASAED FRNSLQDRAR LNLSYGEGDR DATA SEQUENCE HKFDLFLPEG TPVGLFVFVH GGYWXAFDKS SWSHLAVGAL SKGWAVAXPS DATA SEQUENCE YELCPEVRIS EITQQISQAV TAAAKEIDGP IVLAGHSAGG HLVARXLDPE DATA SEQUENCE VLPEAVGARI RNVVPISPLS DLRPLLRTSX NEKFKXDADA AIAESPVEXQ DATA SEQUENCE NRYDAKVTVW VGGAERPAFL DQAIWLVEAW DADHVIAFEK HHFNVIEPLA DATA SEQUENCE DPESDLVAVI TA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.894 174.900 -0.010 0.000 0.946 0 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 3 L N 1.926 123.212 121.223 0.105 0.000 2.700 3 L HA 0.247 4.588 4.340 0.001 0.000 0.234 3 L C 1.086 178.090 176.870 0.223 0.000 1.156 3 L CA 0.001 54.955 54.840 0.190 0.000 0.946 3 L CB 0.040 42.258 42.059 0.265 0.000 1.216 3 L HN -0.070 nan 8.230 nan 0.000 0.493 4 D N 1.031 121.506 120.400 0.125 0.000 2.104 4 D HA -0.201 4.439 4.640 0.001 0.000 0.194 4 D C 1.539 177.916 176.300 0.129 0.000 0.994 4 D CA 1.498 55.561 54.000 0.106 0.000 0.830 4 D CB 0.136 40.965 40.800 0.049 0.000 0.959 4 D HN 0.253 nan 8.370 nan 0.000 0.452 5 D N 0.189 120.651 120.400 0.103 0.000 2.144 5 D HA -0.058 4.582 4.640 0.001 0.000 0.200 5 D C 1.988 178.347 176.300 0.099 0.000 0.978 5 D CA 1.154 55.205 54.000 0.084 0.000 0.833 5 D CB -0.368 40.474 40.800 0.070 0.000 0.961 5 D HN 0.147 nan 8.370 nan 0.000 0.470 6 A N -0.150 122.734 122.820 0.108 0.000 1.972 6 A HA -0.189 4.131 4.320 0.001 0.000 0.219 6 A C 1.548 179.066 177.584 -0.110 0.000 1.169 6 A CA 1.078 53.121 52.037 0.010 0.000 0.635 6 A CB -0.794 18.201 19.000 -0.008 0.000 0.810 6 A HN 0.294 nan 8.150 nan 0.000 0.446 7 Y N -0.722 119.659 120.300 0.134 0.000 2.457 7 Y HA 0.440 4.991 4.550 0.001 0.000 0.263 7 Y C 1.353 177.398 175.900 0.243 0.000 1.164 7 Y CA -0.019 58.221 58.100 0.234 0.000 1.274 7 Y CB 0.081 38.641 38.460 0.166 0.000 1.097 7 Y HN 0.271 nan 8.280 nan 0.000 0.523 8 A N 0.721 123.665 122.820 0.206 0.000 2.539 8 A HA 0.127 4.447 4.320 0.001 0.000 0.306 8 A C 0.911 178.523 177.584 0.047 0.000 1.392 8 A CA -0.289 51.826 52.037 0.130 0.000 1.060 8 A CB -0.214 18.819 19.000 0.054 0.000 1.134 8 A HN 0.368 nan 8.150 nan 0.000 0.542 9 N N 2.734 121.445 118.700 0.018 0.000 2.309 9 N HA -0.113 4.628 4.740 0.001 0.000 0.182 9 N C 1.546 176.868 175.510 -0.314 0.000 1.018 9 N CA 1.608 54.500 53.050 -0.264 0.000 0.876 9 N CB 0.147 38.267 38.487 -0.612 0.000 0.972 9 N HN 0.715 nan 8.380 nan 0.000 0.434 10 G N -0.325 108.407 108.800 -0.113 0.000 3.088 10 G HA2 0.241 4.201 3.960 0.001 0.000 0.217 10 G HA3 0.241 4.201 3.960 0.001 0.000 0.217 10 G C 1.492 176.323 174.900 -0.115 0.000 1.159 10 G CA 0.468 45.532 45.100 -0.060 0.000 0.760 10 G HN 0.287 nan 8.290 nan 0.000 0.550 11 A N 0.466 123.154 122.820 -0.219 0.000 1.948 11 A HA -0.058 4.262 4.320 0.001 0.000 0.220 11 A C 1.506 178.629 177.584 -0.769 0.000 1.177 11 A CA 1.202 52.931 52.037 -0.512 0.000 0.636 11 A CB -0.397 18.197 19.000 -0.676 0.000 0.815 11 A HN 0.430 nan 8.150 nan 0.000 0.449 12 Y N -1.403 118.866 120.300 -0.051 0.000 2.706 12 Y HA 0.461 5.011 4.550 0.001 0.000 0.255 12 Y C -0.019 175.830 175.900 -0.084 0.000 1.163 12 Y CA -0.965 57.105 58.100 -0.050 0.000 1.174 12 Y CB 0.111 38.544 38.460 -0.045 0.000 1.200 12 Y HN 0.072 nan 8.280 nan 0.000 0.544 13 I N 1.224 121.760 120.570 -0.057 0.000 2.331 13 I HA 0.159 4.329 4.170 0.001 0.000 0.292 13 I C 0.169 176.275 176.117 -0.018 0.000 0.998 13 I CA -0.746 60.461 61.300 -0.154 0.000 1.267 13 I CB 0.986 38.779 38.000 -0.345 0.000 1.386 13 I HN 0.013 nan 8.210 nan 0.000 0.476 14 E N 4.792 125.004 120.200 0.020 0.000 2.299 14 E HA 0.134 4.484 4.350 0.001 0.000 0.272 14 E C 0.773 177.433 176.600 0.100 0.000 1.043 14 E CA 0.313 56.750 56.400 0.062 0.000 0.895 14 E CB 1.089 30.829 29.700 0.067 0.000 1.011 14 E HN 0.906 nan 8.360 nan 0.000 0.432 15 G N 3.414 112.259 108.800 0.074 0.000 2.272 15 G HA2 -0.326 3.634 3.960 0.001 0.000 0.280 15 G HA3 -0.326 3.634 3.960 0.001 0.000 0.280 15 G C 1.012 176.000 174.900 0.147 0.000 1.067 15 G CA 0.457 45.591 45.100 0.056 0.000 0.902 15 G HN 0.620 nan 8.290 nan 0.000 0.500 16 A N -0.423 122.520 122.820 0.206 0.000 1.978 16 A HA 0.310 4.630 4.320 0.001 0.000 0.220 16 A C 2.649 180.350 177.584 0.195 0.000 1.170 16 A CA 2.197 54.446 52.037 0.354 0.000 0.636 16 A CB -0.369 18.827 19.000 0.326 0.000 0.810 16 A HN 1.922 nan 8.150 nan 0.000 0.448 17 A N -0.736 122.126 122.820 0.071 0.000 2.251 17 A HA 0.135 4.455 4.320 0.001 0.000 0.209 17 A C 1.103 178.626 177.584 -0.102 0.000 1.187 17 A CA 1.012 53.038 52.037 -0.019 0.000 0.823 17 A CB -0.263 18.735 19.000 -0.004 0.000 0.846 17 A HN 0.371 nan 8.150 nan 0.000 0.486 18 D N -1.549 118.765 120.400 -0.143 0.000 2.355 18 D HA 0.028 4.668 4.640 0.001 0.000 0.218 18 D C 0.977 176.991 176.300 -0.477 0.000 1.004 18 D CA 0.630 54.467 54.000 -0.271 0.000 0.880 18 D CB -0.190 40.436 40.800 -0.291 0.000 0.911 18 D HN 0.599 nan 8.370 nan 0.000 0.528 19 Y N 0.615 120.597 120.300 -0.530 0.000 2.130 19 Y HA -0.020 4.530 4.550 0.001 0.000 0.287 19 Y C -0.456 174.681 175.900 -1.272 0.000 1.124 19 Y CA 0.960 58.414 58.100 -1.075 0.000 1.118 19 Y CB -1.479 36.123 38.460 -1.430 0.000 0.994 19 Y HN 0.054 nan 8.280 nan 0.000 0.497 20 P HA -0.177 nan 4.420 nan 0.000 0.216 20 P C -1.452 175.786 177.300 -0.105 0.000 1.154 20 P CA 2.379 65.385 63.100 -0.157 0.000 0.865 20 P CB -1.094 30.669 31.700 0.105 0.000 0.789 21 P HA -0.092 nan 4.420 nan 0.000 0.215 21 P C 1.588 178.793 177.300 -0.158 0.000 1.157 21 P CA 1.545 64.562 63.100 -0.138 0.000 0.863 21 P CB -0.301 31.309 31.700 -0.151 0.000 0.787 22 R N -1.364 118.983 120.500 -0.256 0.000 2.073 22 R HA -0.142 4.199 4.340 0.001 0.000 0.234 22 R C 2.336 178.546 176.300 -0.151 0.000 1.134 22 R CA 1.439 57.399 56.100 -0.233 0.000 0.952 22 R CB -0.735 29.376 30.300 -0.316 0.000 0.850 22 R HN 0.275 nan 8.270 nan 0.000 0.433 23 W N 0.595 121.773 121.300 -0.203 0.000 2.335 23 W HA -0.114 4.547 4.660 0.001 0.000 0.311 23 W C 2.475 178.819 176.519 -0.291 0.000 1.213 23 W CA 0.893 58.076 57.345 -0.270 0.000 1.274 23 W CB -1.178 28.113 29.460 -0.281 0.000 1.148 23 W HN 0.204 nan 8.180 nan 0.000 0.498 24 A N 0.579 123.412 122.820 0.022 0.000 1.865 24 A HA -0.089 4.231 4.320 0.001 0.000 0.217 24 A C 2.269 179.828 177.584 -0.042 0.000 1.191 24 A CA 3.155 55.175 52.037 -0.029 0.000 0.623 24 A CB -1.275 17.714 19.000 -0.019 0.000 0.826 24 A HN 0.161 nan 8.150 nan 0.000 0.444 25 A N -0.676 122.104 122.820 -0.066 0.000 1.865 25 A HA -0.099 4.222 4.320 0.001 0.000 0.217 25 A C 2.468 180.005 177.584 -0.079 0.000 1.191 25 A CA 2.224 54.220 52.037 -0.067 0.000 0.623 25 A CB -1.050 17.901 19.000 -0.081 0.000 0.826 25 A HN 0.472 nan 8.150 nan 0.000 0.444 26 S N -0.162 115.437 115.700 -0.167 0.000 2.370 26 S HA -0.097 4.374 4.470 0.001 0.000 0.226 26 S C 2.287 176.842 174.600 -0.076 0.000 1.033 26 S CA 1.340 59.401 58.200 -0.231 0.000 1.011 26 S CB -0.504 62.311 63.200 -0.641 0.000 0.852 26 S HN 0.816 nan 8.310 nan 0.000 0.457 27 A N 1.282 124.092 122.820 -0.017 0.000 1.898 27 A HA -0.105 4.215 4.320 0.001 0.000 0.216 27 A C 2.074 179.762 177.584 0.173 0.000 1.181 27 A CA 1.859 54.005 52.037 0.182 0.000 0.620 27 A CB -0.815 18.285 19.000 0.166 0.000 0.819 27 A HN 0.481 nan 8.150 nan 0.000 0.442 28 E N 0.338 120.591 120.200 0.088 0.000 2.072 28 E HA -0.197 4.154 4.350 0.001 0.000 0.191 28 E C 1.633 178.272 176.600 0.065 0.000 0.985 28 E CA 1.542 57.986 56.400 0.074 0.000 0.801 28 E CB -0.665 29.055 29.700 0.033 0.000 0.750 28 E HN 0.683 nan 8.360 nan 0.000 0.452 29 D N -0.363 120.069 120.400 0.052 0.000 2.123 29 D HA -0.102 4.538 4.640 0.001 0.000 0.196 29 D C 1.702 178.035 176.300 0.054 0.000 0.992 29 D CA 1.532 55.555 54.000 0.037 0.000 0.833 29 D CB -0.717 40.097 40.800 0.024 0.000 0.954 29 D HN 0.480 nan 8.370 nan 0.000 0.455 30 F N 1.769 121.700 119.950 -0.031 0.000 2.102 30 F HA -0.142 4.385 4.527 0.001 0.000 0.298 30 F C 2.295 178.060 175.800 -0.058 0.000 1.105 30 F CA 1.429 59.396 58.000 -0.055 0.000 1.239 30 F CB -0.004 38.949 39.000 -0.079 0.000 0.991 30 F HN -0.214 nan 8.300 nan 0.000 0.474 31 R N 0.328 120.789 120.500 -0.065 0.000 2.083 31 R HA -0.181 4.159 4.340 0.001 0.000 0.237 31 R C 2.020 178.234 176.300 -0.143 0.000 1.137 31 R CA 1.572 57.612 56.100 -0.099 0.000 0.951 31 R CB -0.701 29.691 30.300 0.153 0.000 0.851 31 R HN 0.350 nan 8.270 nan 0.000 0.434 32 N N 0.576 119.229 118.700 -0.079 0.000 2.043 32 N HA -0.174 4.566 4.740 0.001 0.000 0.193 32 N C 1.877 177.317 175.510 -0.116 0.000 1.037 32 N CA 2.045 55.055 53.050 -0.067 0.000 0.851 32 N CB -0.570 37.897 38.487 -0.033 0.000 1.027 32 N HN 0.246 nan 8.380 nan 0.000 0.422 33 S N 0.233 115.835 115.700 -0.164 0.000 2.419 33 S HA -0.079 4.392 4.470 0.001 0.000 0.235 33 S C 1.882 176.354 174.600 -0.214 0.000 1.019 33 S CA 0.652 58.752 58.200 -0.168 0.000 0.982 33 S CB -0.360 62.743 63.200 -0.161 0.000 0.789 33 S HN 0.168 nan 8.310 nan 0.000 0.490 34 L N 1.083 122.104 121.223 -0.337 0.000 2.446 34 L HA 0.222 4.563 4.340 0.001 0.000 0.219 34 L C 2.020 178.819 176.870 -0.118 0.000 1.116 34 L CA 1.583 56.255 54.840 -0.280 0.000 0.844 34 L CB -1.099 40.690 42.059 -0.450 0.000 0.970 34 L HN 0.691 nan 8.230 nan 0.000 0.457 35 Q N 0.359 120.103 119.800 -0.094 0.000 2.049 35 Q HA -0.455 3.885 4.340 0.001 0.000 0.409 35 Q C 1.394 177.387 176.000 -0.013 0.000 0.726 35 Q CA 2.382 58.161 55.803 -0.041 0.000 0.896 35 Q CB -2.450 26.267 28.738 -0.035 0.000 3.134 35 Q HN 0.638 nan 8.270 nan 0.000 0.836 36 D N 0.597 120.993 120.400 -0.005 0.000 2.190 36 D HA -0.188 4.452 4.640 0.001 0.000 0.200 36 D C 1.579 177.893 176.300 0.025 0.000 0.992 36 D CA 1.847 55.852 54.000 0.008 0.000 0.854 36 D CB -0.429 40.375 40.800 0.007 0.000 0.936 36 D HN 0.732 nan 8.370 nan 0.000 0.462 37 R N 0.244 120.764 120.500 0.034 0.000 2.313 37 R HA 0.277 4.617 4.340 0.001 0.000 0.199 37 R C 0.388 176.771 176.300 0.139 0.000 0.958 37 R CA 0.315 56.460 56.100 0.074 0.000 1.047 37 R CB 0.325 30.671 30.300 0.077 0.000 0.955 37 R HN 0.127 nan 8.270 nan 0.000 0.481 38 A N 1.711 124.607 122.820 0.127 0.000 2.280 38 A HA 0.327 4.648 4.320 0.001 0.000 0.320 38 A C -0.399 177.217 177.584 0.052 0.000 1.366 38 A CA -0.547 51.614 52.037 0.208 0.000 0.938 38 A CB 0.274 19.432 19.000 0.264 0.000 1.157 38 A HN 0.182 nan 8.150 nan 0.000 0.536 39 R N 3.069 123.541 120.500 -0.047 0.000 2.230 39 R HA 0.414 4.755 4.340 0.001 0.000 0.337 39 R C -0.905 175.287 176.300 -0.180 0.000 1.063 39 R CA -0.152 55.890 56.100 -0.096 0.000 0.935 39 R CB 0.685 30.926 30.300 -0.099 0.000 1.121 39 R HN 0.657 nan 8.270 nan 0.000 0.486 40 L N 2.632 123.786 121.223 -0.115 0.000 2.357 40 L HA 0.264 4.604 4.340 0.001 0.000 0.273 40 L C 0.530 177.318 176.870 -0.137 0.000 1.080 40 L CA -0.780 53.995 54.840 -0.109 0.000 0.803 40 L CB 0.834 42.887 42.059 -0.009 0.000 1.174 40 L HN 0.725 nan 8.230 nan 0.000 0.443 41 N N 1.606 120.222 118.700 -0.141 0.000 2.740 41 N HA -0.168 4.572 4.740 0.001 0.000 0.248 41 N C -0.632 174.752 175.510 -0.209 0.000 1.062 41 N CA 0.552 53.525 53.050 -0.128 0.000 0.704 41 N CB -1.104 37.348 38.487 -0.059 0.000 0.968 41 N HN 0.477 nan 8.380 nan 0.000 0.547 42 L N 0.475 121.442 121.223 -0.427 0.000 2.439 42 L HA 0.158 4.498 4.340 0.001 0.000 0.269 42 L C 1.009 177.686 176.870 -0.320 0.000 1.179 42 L CA 0.089 54.633 54.840 -0.494 0.000 0.828 42 L CB 0.684 42.194 42.059 -0.914 0.000 1.106 42 L HN 0.015 nan 8.230 nan 0.000 0.467 43 S N 0.706 116.358 115.700 -0.080 0.000 2.525 43 S HA 0.214 4.684 4.470 0.001 0.000 0.278 43 S C 0.121 174.902 174.600 0.301 0.000 1.234 43 S CA -0.520 57.716 58.200 0.059 0.000 1.058 43 S CB 0.807 64.024 63.200 0.028 0.000 0.983 43 S HN 0.582 nan 8.310 nan 0.000 0.495 44 Y N 0.301 120.793 120.300 0.321 0.000 2.445 44 Y HA 0.674 5.224 4.550 0.000 0.000 0.247 44 Y C 0.580 176.567 175.900 0.144 0.000 1.129 44 Y CA -0.274 57.979 58.100 0.255 0.000 1.251 44 Y CB 0.033 38.620 38.460 0.211 0.000 1.176 44 Y HN 0.668 nan 8.280 nan 0.000 0.522 45 G N 0.032 108.819 108.800 -0.022 0.000 2.600 45 G HA2 0.294 4.255 3.960 0.001 0.000 0.293 45 G HA3 0.294 4.255 3.960 0.001 0.000 0.293 45 G C -0.511 174.447 174.900 0.097 0.000 1.408 45 G CA -0.619 44.499 45.100 0.030 0.000 0.782 45 G HN -0.079 nan 8.290 nan 0.000 0.482 46 E N -0.376 119.934 120.200 0.183 0.000 2.385 46 E HA 0.106 4.456 4.350 0.001 0.000 0.194 46 E C 1.535 178.142 176.600 0.012 0.000 1.013 46 E CA 0.454 56.908 56.400 0.090 0.000 0.866 46 E CB 0.511 30.258 29.700 0.077 0.000 0.832 46 E HN 0.526 nan 8.360 nan 0.000 0.500 47 G N 1.297 110.060 108.800 -0.062 0.000 2.569 47 G HA2 0.015 3.975 3.960 0.001 0.000 0.249 47 G HA3 0.015 3.975 3.960 0.001 0.000 0.249 47 G C 0.313 174.984 174.900 -0.382 0.000 1.216 47 G CA -0.432 44.402 45.100 -0.443 0.000 0.845 47 G HN -0.138 nan 8.290 nan 0.000 0.568 48 D N 0.266 120.509 120.400 -0.261 0.000 2.178 48 D HA -0.078 4.562 4.640 0.001 0.000 0.201 48 D C 2.238 178.452 176.300 -0.143 0.000 0.980 48 D CA 0.935 54.844 54.000 -0.152 0.000 0.842 48 D CB 0.148 40.895 40.800 -0.089 0.000 0.948 48 D HN 0.435 nan 8.370 nan 0.000 0.472 49 R N -0.340 120.041 120.500 -0.198 0.000 2.359 49 R HA 0.125 4.465 4.340 0.001 0.000 0.231 49 R C 0.207 176.515 176.300 0.014 0.000 0.913 49 R CA -0.059 56.014 56.100 -0.046 0.000 1.075 49 R CB 0.031 30.356 30.300 0.041 0.000 1.087 49 R HN 0.355 nan 8.270 nan 0.000 0.515 50 H N 1.271 120.216 119.070 -0.208 0.000 2.768 50 H HA 0.178 4.734 4.556 0.000 0.000 0.219 50 H C -0.248 174.612 175.328 -0.781 0.000 1.898 50 H CA -0.279 55.290 56.048 -0.798 0.000 1.313 50 H CB 0.159 29.458 29.762 -0.772 0.000 1.701 50 H HN -0.248 nan 8.280 nan 0.000 0.534 51 K N 1.748 122.102 120.400 -0.077 0.000 2.443 51 K HA 0.365 4.686 4.320 0.001 0.000 0.251 51 K C -0.774 176.122 176.600 0.493 0.000 0.972 51 K CA -0.952 55.425 56.287 0.150 0.000 0.833 51 K CB 2.549 35.086 32.500 0.062 0.000 1.317 51 K HN 0.230 nan 8.250 nan 0.000 0.441 52 F N -1.577 118.513 119.950 0.234 0.000 2.613 52 F HA 0.551 5.078 4.527 0.001 0.000 0.310 52 F C -0.882 174.945 175.800 0.045 0.000 1.085 52 F CA -1.116 56.991 58.000 0.179 0.000 0.945 52 F CB 1.216 40.320 39.000 0.173 0.000 1.298 52 F HN 0.148 nan 8.300 nan 0.000 0.455 53 D N 2.206 122.645 120.400 0.066 0.000 2.175 53 D HA 0.484 5.125 4.640 0.001 0.000 0.248 53 D C -1.244 174.847 176.300 -0.347 0.000 1.047 53 D CA -0.050 53.789 54.000 -0.268 0.000 0.883 53 D CB 2.299 42.922 40.800 -0.294 0.000 1.180 53 D HN 0.625 nan 8.370 nan 0.000 0.438 54 L N 2.916 123.838 121.223 -0.502 0.000 2.343 54 L HA 0.439 4.779 4.340 0.001 0.000 0.278 54 L C -1.701 174.936 176.870 -0.388 0.000 0.996 54 L CA -0.532 54.142 54.840 -0.277 0.000 0.831 54 L CB 0.666 42.719 42.059 -0.009 0.000 1.232 54 L HN 0.101 nan 8.230 nan 0.000 0.413 55 F N 5.601 125.666 119.950 0.191 0.000 2.415 55 F HA 0.559 5.086 4.527 0.001 0.000 0.348 55 F C -0.147 175.758 175.800 0.176 0.000 1.119 55 F CA -0.666 57.454 58.000 0.200 0.000 1.069 55 F CB 1.113 40.297 39.000 0.307 0.000 1.124 55 F HN 0.213 nan 8.300 nan 0.000 0.472 56 L N 5.687 127.086 121.223 0.293 0.000 2.322 56 L HA 0.537 4.877 4.340 0.001 0.000 0.279 56 L C -2.134 174.847 176.870 0.186 0.000 1.036 56 L CA -2.042 52.916 54.840 0.197 0.000 0.807 56 L CB 1.622 43.757 42.059 0.126 0.000 1.226 56 L HN 0.357 nan 8.230 nan 0.000 0.433 57 P HA 0.169 nan 4.420 nan 0.000 0.277 57 P C 0.401 177.752 177.300 0.086 0.000 1.271 57 P CA -0.185 62.994 63.100 0.131 0.000 0.795 57 P CB 0.655 32.425 31.700 0.117 0.000 1.101 58 E N 0.851 121.092 120.200 0.069 0.000 2.031 58 E HA -0.035 4.315 4.350 0.001 0.000 0.193 58 E C 1.481 178.101 176.600 0.033 0.000 0.994 58 E CA 1.664 58.091 56.400 0.046 0.000 0.800 58 E CB -1.255 28.467 29.700 0.038 0.000 0.752 58 E HN 0.713 nan 8.360 nan 0.000 0.447 59 G N -0.820 107.996 108.800 0.026 0.000 2.606 59 G HA2 0.434 4.395 3.960 0.001 0.000 0.262 59 G HA3 0.434 4.395 3.960 0.001 0.000 0.262 59 G C 0.073 174.975 174.900 0.004 0.000 1.394 59 G CA 0.373 45.479 45.100 0.011 0.000 1.044 59 G HN 0.263 nan 8.290 nan 0.000 0.553 60 T N 2.552 117.099 114.554 -0.011 0.000 2.853 60 T HA 0.346 4.696 4.350 0.001 0.000 0.298 60 T C -2.095 172.577 174.700 -0.047 0.000 0.978 60 T CA -0.230 61.857 62.100 -0.022 0.000 1.152 60 T CB 0.999 69.849 68.868 -0.030 0.000 0.914 60 T HN 0.173 nan 8.240 nan 0.000 0.539 61 P HA 0.072 nan 4.420 nan 0.000 0.268 61 P C 1.105 178.285 177.300 -0.200 0.000 1.205 61 P CA -0.399 62.649 63.100 -0.086 0.000 0.771 61 P CB 0.454 32.139 31.700 -0.025 0.000 0.858 62 V N 0.660 120.346 119.914 -0.381 0.000 2.871 62 V HA 0.329 4.449 4.120 0.001 0.000 0.256 62 V C 0.815 176.503 176.094 -0.677 0.000 1.082 62 V CA 1.563 63.534 62.300 -0.549 0.000 1.105 62 V CB -1.021 30.359 31.823 -0.739 0.000 0.713 62 V HN 0.734 nan 8.190 nan 0.000 0.473 63 G N -0.343 108.071 108.800 -0.643 0.000 2.335 63 G HA2 0.457 4.417 3.960 0.001 0.000 0.291 63 G HA3 0.457 4.417 3.960 0.001 0.000 0.291 63 G C -2.178 172.813 174.900 0.151 0.000 1.261 63 G CA -0.214 44.700 45.100 -0.309 0.000 0.871 63 G HN 0.442 nan 8.290 nan 0.000 0.491 64 L N 0.351 121.835 121.223 0.435 0.000 2.333 64 L HA 0.869 5.209 4.340 0.001 0.000 0.280 64 L C -1.470 175.730 176.870 0.550 0.000 1.004 64 L CA -1.146 53.954 54.840 0.434 0.000 0.820 64 L CB 1.429 43.617 42.059 0.214 0.000 1.247 64 L HN 0.556 nan 8.230 nan 0.000 0.416 65 F N 6.436 126.556 119.950 0.284 0.000 2.411 65 F HA 0.677 5.204 4.527 0.001 0.000 0.352 65 F C -1.100 174.749 175.800 0.081 0.000 1.123 65 F CA -1.171 56.869 58.000 0.067 0.000 1.044 65 F CB 1.311 40.284 39.000 -0.046 0.000 1.135 65 F HN 0.190 nan 8.300 nan 0.000 0.461 66 V N 7.908 127.838 119.914 0.026 0.000 2.398 66 V HA 0.340 4.460 4.120 0.001 0.000 0.286 66 V C -0.801 175.087 176.094 -0.344 0.000 1.026 66 V CA -0.784 61.395 62.300 -0.200 0.000 0.868 66 V CB 1.273 33.025 31.823 -0.118 0.000 0.982 66 V HN 0.656 nan 8.190 nan 0.000 0.443 67 F N 5.585 125.173 119.950 -0.603 0.000 2.444 67 F HA 0.735 5.262 4.527 0.000 0.000 0.342 67 F C -0.451 175.199 175.800 -0.249 0.000 1.121 67 F CA -0.601 57.111 58.000 -0.479 0.000 0.997 67 F CB 1.601 40.239 39.000 -0.603 0.000 1.130 67 F HN 0.264 nan 8.300 nan 0.000 0.454 68 V N 6.482 125.778 119.914 -1.029 0.000 2.357 68 V HA 0.224 4.345 4.120 0.001 0.000 0.284 68 V C -0.297 175.102 176.094 -1.158 0.000 1.018 68 V CA -0.771 61.068 62.300 -0.769 0.000 0.841 68 V CB 0.775 32.314 31.823 -0.473 0.000 0.991 68 V HN 0.883 nan 8.190 nan 0.000 0.437 69 H N 2.832 121.389 119.070 -0.855 0.000 2.679 69 H HA 0.684 5.241 4.556 0.001 0.000 0.369 69 H C 0.497 175.480 175.328 -0.575 0.000 1.178 69 H CA 0.335 55.779 56.048 -1.007 0.000 1.419 69 H CB 0.877 29.852 29.762 -1.312 0.000 1.458 69 H HN 0.664 nan 8.280 nan 0.000 0.605 70 G N -1.358 107.129 108.800 -0.523 0.000 2.583 70 G HA2 0.475 4.436 3.960 0.001 0.000 0.280 70 G HA3 0.475 4.436 3.960 0.001 0.000 0.280 70 G C 0.370 175.286 174.900 0.027 0.000 1.376 70 G CA -1.051 43.818 45.100 -0.385 0.000 1.043 70 G HN 1.529 nan 8.290 nan 0.000 0.538 71 G N -2.935 105.865 108.800 0.001 0.000 2.148 71 G HA2 0.023 3.984 3.960 0.001 0.000 0.120 71 G HA3 0.023 3.984 3.960 0.001 0.000 0.120 71 G C 0.211 175.345 174.900 0.389 0.000 1.034 71 G CA 0.345 45.699 45.100 0.422 0.000 0.710 71 G HN 1.313 nan 8.290 nan 0.000 0.495 72 Y N -1.364 118.950 120.300 0.024 0.000 3.825 72 Y HA -0.206 4.344 4.550 0.001 0.000 0.221 72 Y C 1.571 177.745 175.900 0.456 0.000 1.195 72 Y CA 0.767 58.908 58.100 0.068 0.000 1.699 72 Y CB -2.271 36.399 38.460 0.351 0.000 1.531 72 Y HN 0.910 nan 8.280 nan 0.000 0.640 76 F N -0.919 119.153 119.950 0.203 0.000 2.183 76 F HA 0.060 4.587 4.527 0.000 0.000 0.318 76 F C 0.288 176.085 175.800 -0.005 0.000 1.222 76 F CA 1.471 59.543 58.000 0.121 0.000 0.912 76 F CB -0.473 38.686 39.000 0.266 0.000 4.135 76 F HN 1.252 nan 8.300 nan 0.000 0.137 77 D N -0.761 119.680 120.400 0.067 0.000 2.652 77 D HA 0.383 5.023 4.640 0.001 0.000 0.285 77 D C 0.223 176.558 176.300 0.058 0.000 1.173 77 D CA -0.410 53.625 54.000 0.059 0.000 0.981 77 D CB 0.738 41.601 40.800 0.105 0.000 1.440 77 D HN 0.648 nan 8.370 nan 0.000 0.485 78 K N -0.429 120.135 120.400 0.274 0.000 2.211 78 K HA -0.103 4.217 4.320 0.001 0.000 0.204 78 K C 1.157 177.957 176.600 0.334 0.000 1.047 78 K CA 1.374 57.922 56.287 0.436 0.000 0.935 78 K CB -0.433 32.296 32.500 0.383 0.000 0.728 78 K HN 0.191 nan 8.250 nan 0.000 0.452 79 S N 1.069 116.863 115.700 0.156 0.000 2.469 79 S HA -0.031 4.440 4.470 0.001 0.000 0.238 79 S C 1.466 176.024 174.600 -0.070 0.000 0.998 79 S CA 1.105 59.358 58.200 0.087 0.000 0.957 79 S CB -0.065 63.174 63.200 0.065 0.000 0.764 79 S HN 0.360 nan 8.310 nan 0.000 0.514 80 S N -0.000 115.458 115.700 -0.403 0.000 2.631 80 S HA 0.102 4.572 4.470 0.001 0.000 0.217 80 S C 0.164 174.135 174.600 -1.049 0.000 0.958 80 S CA -0.056 57.669 58.200 -0.793 0.000 0.920 80 S CB -0.202 62.400 63.200 -0.997 0.000 0.776 80 S HN 0.759 nan 8.310 nan 0.000 0.517 81 W N -0.117 121.199 121.300 0.027 0.000 2.518 81 W HA 0.359 5.019 4.660 0.000 0.000 0.352 81 W C 1.580 177.881 176.519 -0.363 0.000 0.952 81 W CA -0.470 56.746 57.345 -0.215 0.000 1.624 81 W CB -0.562 28.837 29.460 -0.102 0.000 1.135 81 W HN -0.019 nan 8.180 nan 0.000 0.540 82 S N 0.707 116.408 115.700 0.002 0.000 2.383 82 S HA -0.270 4.200 4.470 0.001 0.000 0.229 82 S C 1.805 175.845 174.600 -0.933 0.000 1.030 82 S CA 1.928 59.986 58.200 -0.236 0.000 1.002 82 S CB -0.804 62.466 63.200 0.116 0.000 0.829 82 S HN 0.497 nan 8.310 nan 0.000 0.467 83 H N 1.473 120.161 119.070 -0.637 0.000 2.489 83 H HA 0.023 4.580 4.556 0.001 0.000 0.295 83 H C 1.585 176.535 175.328 -0.630 0.000 1.082 83 H CA 0.933 56.560 56.048 -0.701 0.000 1.295 83 H CB -0.793 28.828 29.762 -0.234 0.000 1.380 83 H HN 0.380 nan 8.280 nan 0.000 0.548 84 L N 0.568 121.201 121.223 -0.982 0.000 2.622 84 L HA 0.097 4.437 4.340 0.001 0.000 0.233 84 L C 2.679 179.226 176.870 -0.538 0.000 1.156 84 L CA 0.442 54.836 54.840 -0.743 0.000 0.866 84 L CB -0.252 41.259 42.059 -0.914 0.000 0.980 84 L HN 0.319 nan 8.230 nan 0.000 0.448 85 A N -0.345 122.101 122.820 -0.624 0.000 2.119 85 A HA -0.022 4.299 4.320 0.001 0.000 0.216 85 A C 2.273 179.752 177.584 -0.176 0.000 1.152 85 A CA 0.584 52.422 52.037 -0.331 0.000 0.708 85 A CB -0.320 18.467 19.000 -0.356 0.000 0.805 85 A HN 0.169 nan 8.150 nan 0.000 0.460 86 V N 0.165 119.915 119.914 -0.273 0.000 2.282 86 V HA -0.265 3.855 4.120 0.001 0.000 0.249 86 V C 2.840 178.936 176.094 0.004 0.000 1.057 86 V CA 2.151 64.418 62.300 -0.053 0.000 1.032 86 V CB -1.457 30.347 31.823 -0.032 0.000 0.645 86 V HN 0.582 nan 8.190 nan 0.000 0.447 87 G N -0.448 108.325 108.800 -0.045 0.000 2.514 87 G HA2 -0.266 3.694 3.960 0.001 0.000 0.217 87 G HA3 -0.266 3.694 3.960 0.001 0.000 0.217 87 G C 1.771 176.674 174.900 0.005 0.000 1.198 87 G CA 1.280 46.357 45.100 -0.038 0.000 0.780 87 G HN 0.646 nan 8.290 nan 0.000 0.565 88 A N 0.264 123.093 122.820 0.015 0.000 1.930 88 A HA 0.148 4.468 4.320 0.001 0.000 0.217 88 A C 2.475 180.215 177.584 0.261 0.000 1.175 88 A CA 1.260 53.341 52.037 0.074 0.000 0.627 88 A CB -0.418 18.625 19.000 0.072 0.000 0.815 88 A HN 0.357 nan 8.150 nan 0.000 0.443 89 L N -0.592 120.772 121.223 0.234 0.000 2.043 89 L HA -0.212 4.128 4.340 0.001 0.000 0.212 89 L C 2.898 179.883 176.870 0.192 0.000 1.075 89 L CA 1.655 56.641 54.840 0.244 0.000 0.752 89 L CB -0.373 41.828 42.059 0.236 0.000 0.891 89 L HN 0.488 nan 8.230 nan 0.000 0.432 90 S N -0.406 115.382 115.700 0.147 0.000 2.419 90 S HA -0.163 4.308 4.470 0.001 0.000 0.233 90 S C 1.675 176.346 174.600 0.118 0.000 1.016 90 S CA 1.242 59.508 58.200 0.110 0.000 0.974 90 S CB -0.060 63.186 63.200 0.078 0.000 0.786 90 S HN 0.374 nan 8.310 nan 0.000 0.492 91 K N -0.143 120.363 120.400 0.176 0.000 2.417 91 K HA 0.255 4.576 4.320 0.001 0.000 0.196 91 K C 1.050 177.753 176.600 0.171 0.000 1.023 91 K CA 0.468 56.876 56.287 0.201 0.000 1.122 91 K CB 0.267 32.937 32.500 0.283 0.000 0.850 91 K HN 0.418 nan 8.250 nan 0.000 0.521 92 G N 1.103 109.991 108.800 0.146 0.000 2.141 92 G HA2 -0.206 3.755 3.960 0.001 0.000 0.231 92 G HA3 -0.206 3.755 3.960 0.001 0.000 0.231 92 G C -0.595 174.284 174.900 -0.035 0.000 0.984 92 G CA -0.495 44.621 45.100 0.026 0.000 0.660 92 G HN 0.216 nan 8.290 nan 0.000 0.525 93 W N 0.941 122.292 121.300 0.084 0.000 2.315 93 W HA 0.724 5.384 4.660 0.001 0.000 0.316 93 W C 0.648 177.261 176.519 0.157 0.000 1.211 93 W CA 0.034 57.448 57.345 0.116 0.000 1.201 93 W CB 1.005 30.546 29.460 0.134 0.000 1.184 93 W HN 0.514 nan 8.180 nan 0.000 0.544 94 A N 2.246 125.269 122.820 0.338 0.000 2.371 94 A HA 0.659 4.979 4.320 0.001 0.000 0.257 94 A C -0.880 176.925 177.584 0.368 0.000 1.089 94 A CA -0.453 51.763 52.037 0.299 0.000 0.794 94 A CB 0.434 19.557 19.000 0.205 0.000 1.029 94 A HN 0.481 nan 8.150 nan 0.000 0.488 95 V N 1.157 121.274 119.914 0.338 0.000 2.525 95 V HA 0.667 4.787 4.120 0.001 0.000 0.299 95 V C 0.413 176.631 176.094 0.207 0.000 1.034 95 V CA -0.030 62.436 62.300 0.278 0.000 0.863 95 V CB 1.033 33.049 31.823 0.323 0.000 0.999 95 V HN 1.320 nan 8.190 nan 0.000 0.423 99 S N 0.010 116.003 115.700 0.487 0.000 2.730 99 S HA 0.889 5.359 4.470 0.001 0.000 0.284 99 S C -0.912 174.001 174.600 0.522 0.000 1.153 99 S CA -0.408 58.026 58.200 0.390 0.000 0.995 99 S CB 0.464 63.834 63.200 0.283 0.000 1.058 99 S HN 0.566 nan 8.310 nan 0.000 0.552 100 Y N -1.674 118.855 120.300 0.382 0.000 2.592 100 Y HA 0.558 5.109 4.550 0.000 0.000 0.334 100 Y C -0.703 175.387 175.900 0.317 0.000 1.136 100 Y CA -1.235 57.088 58.100 0.372 0.000 1.042 100 Y CB 0.249 38.859 38.460 0.249 0.000 1.325 100 Y HN 0.475 nan 8.280 nan 0.000 0.457 101 E N 2.482 122.972 120.200 0.484 0.000 2.404 101 E HA 0.348 4.698 4.350 0.001 0.000 0.261 101 E C -0.883 175.961 176.600 0.406 0.000 1.074 101 E CA -0.324 56.279 56.400 0.338 0.000 0.917 101 E CB 0.912 30.785 29.700 0.288 0.000 0.965 101 E HN 0.542 nan 8.360 nan 0.000 0.433 102 L N 1.198 122.606 121.223 0.308 0.000 2.322 102 L HA 0.373 4.713 4.340 0.001 0.000 0.269 102 L C -0.304 176.742 176.870 0.295 0.000 1.012 102 L CA -1.176 53.875 54.840 0.351 0.000 0.815 102 L CB 1.549 43.775 42.059 0.278 0.000 1.295 102 L HN 0.578 nan 8.230 nan 0.000 0.438 103 C N 1.697 121.206 119.300 0.349 0.000 2.601 103 C HA 0.209 4.669 4.460 0.001 0.000 0.409 103 C C -0.873 174.245 174.990 0.212 0.000 1.293 103 C CA -0.590 58.600 59.018 0.287 0.000 2.101 103 C CB 0.196 28.187 27.740 0.420 0.000 2.639 103 C HN 0.612 nan 8.230 nan 0.000 0.592 104 P HA 0.083 nan 4.420 nan 0.000 0.255 104 P C 0.635 177.996 177.300 0.101 0.000 1.248 104 P CA 0.669 63.834 63.100 0.108 0.000 0.807 104 P CB 0.206 31.940 31.700 0.057 0.000 1.150 105 E N 0.242 120.509 120.200 0.113 0.000 2.110 105 E HA -0.073 4.277 4.350 0.001 0.000 0.193 105 E C 1.265 177.929 176.600 0.105 0.000 0.988 105 E CA 0.898 57.357 56.400 0.098 0.000 0.804 105 E CB -0.467 29.293 29.700 0.099 0.000 0.745 105 E HN 0.281 nan 8.360 nan 0.000 0.458 106 V N -2.900 117.093 119.914 0.133 0.000 3.141 106 V HA 0.555 4.676 4.120 0.001 0.000 0.312 106 V C -0.298 175.862 176.094 0.110 0.000 1.157 106 V CA -1.365 61.008 62.300 0.122 0.000 1.041 106 V CB 2.198 34.114 31.823 0.156 0.000 1.071 106 V HN -0.158 nan 8.190 nan 0.000 0.441 107 R N 0.251 120.791 120.500 0.067 0.000 2.549 107 R HA 0.592 4.933 4.340 0.001 0.000 0.267 107 R C 1.044 177.315 176.300 -0.049 0.000 1.045 107 R CA -0.548 55.562 56.100 0.016 0.000 1.115 107 R CB 1.408 31.703 30.300 -0.009 0.000 1.121 107 R HN 0.732 nan 8.270 nan 0.000 0.543 108 I N 0.665 121.112 120.570 -0.205 0.000 2.286 108 I HA -0.320 3.850 4.170 0.001 0.000 0.248 108 I C 2.283 178.271 176.117 -0.216 0.000 1.115 108 I CA 1.684 62.734 61.300 -0.417 0.000 1.392 108 I CB -0.341 37.092 38.000 -0.946 0.000 1.065 108 I HN 0.705 nan 8.210 nan 0.000 0.418 109 S N 0.508 116.121 115.700 -0.146 0.000 2.400 109 S HA -0.211 4.260 4.470 0.001 0.000 0.232 109 S C 1.709 176.290 174.600 -0.031 0.000 1.025 109 S CA 1.198 59.355 58.200 -0.070 0.000 0.993 109 S CB -0.524 62.643 63.200 -0.056 0.000 0.808 109 S HN 0.535 nan 8.310 nan 0.000 0.478 110 E N 1.231 121.424 120.200 -0.011 0.000 2.106 110 E HA 0.014 4.364 4.350 0.001 0.000 0.192 110 E C 2.033 178.661 176.600 0.047 0.000 0.984 110 E CA 1.201 57.619 56.400 0.029 0.000 0.806 110 E CB -0.394 29.344 29.700 0.064 0.000 0.750 110 E HN 0.575 nan 8.360 nan 0.000 0.458 111 I N 1.148 121.747 120.570 0.047 0.000 2.226 111 I HA -0.263 3.908 4.170 0.001 0.000 0.245 111 I C 2.411 178.519 176.117 -0.015 0.000 1.100 111 I CA 1.143 62.477 61.300 0.056 0.000 1.374 111 I CB -0.525 37.509 38.000 0.058 0.000 1.057 111 I HN 0.089 nan 8.210 nan 0.000 0.413 112 T N 0.304 114.848 114.554 -0.017 0.000 2.665 112 T HA -0.219 4.132 4.350 0.001 0.000 0.268 112 T C 1.920 176.586 174.700 -0.058 0.000 1.035 112 T CA 1.288 63.361 62.100 -0.045 0.000 1.151 112 T CB -0.213 68.635 68.868 -0.034 0.000 0.862 112 T HN 0.319 nan 8.240 nan 0.000 0.438 113 Q N 1.038 120.819 119.800 -0.032 0.000 2.084 113 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 113 Q C 2.433 178.407 176.000 -0.042 0.000 0.978 113 Q CA 1.434 57.219 55.803 -0.030 0.000 0.844 113 Q CB -0.450 28.282 28.738 -0.009 0.000 0.898 113 Q HN 0.659 nan 8.270 nan 0.000 0.426 114 Q N -0.249 119.543 119.800 -0.014 0.000 2.084 114 Q HA -0.121 4.220 4.340 0.001 0.000 0.202 114 Q C 2.064 177.952 176.000 -0.187 0.000 0.978 114 Q CA 0.869 56.678 55.803 0.011 0.000 0.844 114 Q CB -0.030 28.814 28.738 0.176 0.000 0.898 114 Q HN 0.300 nan 8.270 nan 0.000 0.426 115 I N 0.226 120.686 120.570 -0.184 0.000 2.286 115 I HA -0.227 3.944 4.170 0.001 0.000 0.248 115 I C 2.445 178.394 176.117 -0.279 0.000 1.115 115 I CA 1.149 62.282 61.300 -0.278 0.000 1.392 115 I CB -1.364 36.501 38.000 -0.225 0.000 1.065 115 I HN 0.175 nan 8.210 nan 0.000 0.418 116 S N 0.319 115.908 115.700 -0.185 0.000 2.370 116 S HA -0.219 4.251 4.470 0.001 0.000 0.226 116 S C 1.945 176.440 174.600 -0.174 0.000 1.033 116 S CA 1.327 59.439 58.200 -0.146 0.000 1.011 116 S CB -0.016 63.135 63.200 -0.082 0.000 0.852 116 S HN 0.414 nan 8.310 nan 0.000 0.457 117 Q N 0.637 120.326 119.800 -0.185 0.000 2.079 117 Q HA 0.026 4.367 4.340 0.001 0.000 0.200 117 Q C 2.543 178.365 176.000 -0.295 0.000 0.974 117 Q CA 1.495 57.214 55.803 -0.140 0.000 0.840 117 Q CB -0.890 27.860 28.738 0.019 0.000 0.898 117 Q HN 0.675 nan 8.270 nan 0.000 0.430 118 A N 0.346 122.732 122.820 -0.723 0.000 1.873 118 A HA -0.104 4.216 4.320 0.001 0.000 0.215 118 A C 2.456 179.674 177.584 -0.610 0.000 1.186 118 A CA 1.460 52.930 52.037 -0.945 0.000 0.616 118 A CB -0.675 17.589 19.000 -1.227 0.000 0.823 118 A HN 0.196 nan 8.150 nan 0.000 0.442 119 V N -0.151 119.505 119.914 -0.430 0.000 2.295 119 V HA -0.228 3.892 4.120 0.001 0.000 0.246 119 V C 2.747 178.697 176.094 -0.241 0.000 1.049 119 V CA 2.481 64.597 62.300 -0.305 0.000 1.024 119 V CB -1.316 30.379 31.823 -0.214 0.000 0.648 119 V HN 0.602 nan 8.190 nan 0.000 0.447 120 T N 0.439 114.876 114.554 -0.196 0.000 2.720 120 T HA -0.192 4.158 4.350 0.001 0.000 0.268 120 T C 2.039 176.673 174.700 -0.110 0.000 1.037 120 T CA 1.717 63.743 62.100 -0.124 0.000 1.144 120 T CB -0.424 68.394 68.868 -0.083 0.000 0.864 120 T HN 0.580 nan 8.240 nan 0.000 0.444 121 A N 1.382 124.116 122.820 -0.143 0.000 1.873 121 A HA 0.226 4.546 4.320 0.001 0.000 0.215 121 A C 2.661 180.169 177.584 -0.126 0.000 1.186 121 A CA 1.713 53.708 52.037 -0.069 0.000 0.616 121 A CB -1.111 17.917 19.000 0.047 0.000 0.823 121 A HN 0.499 nan 8.150 nan 0.000 0.442 122 A N -0.122 122.446 122.820 -0.421 0.000 1.933 122 A HA 0.161 4.482 4.320 0.001 0.000 0.218 122 A C 2.412 179.948 177.584 -0.079 0.000 1.175 122 A CA 1.947 53.795 52.037 -0.314 0.000 0.628 122 A CB -0.892 17.828 19.000 -0.467 0.000 0.814 122 A HN 1.085 nan 8.150 nan 0.000 0.444 123 A N -0.475 122.289 122.820 -0.093 0.000 2.067 123 A HA -0.095 4.225 4.320 0.001 0.000 0.219 123 A C 2.024 179.604 177.584 -0.006 0.000 1.158 123 A CA 1.629 53.642 52.037 -0.039 0.000 0.661 123 A CB -0.312 18.653 19.000 -0.059 0.000 0.801 123 A HN 0.566 nan 8.150 nan 0.000 0.452 124 K N -0.575 119.829 120.400 0.007 0.000 2.243 124 K HA -0.023 4.297 4.320 0.001 0.000 0.201 124 K C 1.531 178.163 176.600 0.052 0.000 1.051 124 K CA 0.941 57.246 56.287 0.030 0.000 0.970 124 K CB 0.067 32.593 32.500 0.043 0.000 0.755 124 K HN 0.338 nan 8.250 nan 0.000 0.465 125 E N 0.234 120.481 120.200 0.080 0.000 2.170 125 E HA 0.012 4.362 4.350 0.001 0.000 0.191 125 E C 0.489 177.134 176.600 0.075 0.000 0.981 125 E CA 0.674 57.133 56.400 0.099 0.000 0.830 125 E CB 0.401 30.203 29.700 0.170 0.000 0.775 125 E HN 0.139 nan 8.360 nan 0.000 0.470 126 I N 2.394 123.004 120.570 0.066 0.000 2.436 126 I HA 0.226 4.397 4.170 0.001 0.000 0.289 126 I C -0.264 175.874 176.117 0.034 0.000 1.010 126 I CA -0.901 60.432 61.300 0.056 0.000 1.098 126 I CB 1.643 39.693 38.000 0.084 0.000 1.266 126 I HN -0.254 nan 8.210 nan 0.000 0.434 127 D N 3.939 124.349 120.400 0.016 0.000 2.312 127 D HA 0.675 5.315 4.640 0.001 0.000 0.248 127 D C 0.727 177.018 176.300 -0.014 0.000 1.086 127 D CA 0.495 54.495 54.000 -0.000 0.000 0.948 127 D CB 1.772 42.566 40.800 -0.009 0.000 1.162 127 D HN 0.859 nan 8.370 nan 0.000 0.446 128 G N 0.655 109.446 108.800 -0.015 0.000 2.483 128 G HA2 -0.070 3.890 3.960 0.001 0.000 0.521 128 G HA3 -0.070 3.890 3.960 0.001 0.000 0.521 128 G C -2.847 172.063 174.900 0.018 0.000 1.278 128 G CA -1.041 44.043 45.100 -0.028 0.000 0.965 128 G HN 0.451 nan 8.290 nan 0.000 0.504 129 P HA 0.505 nan 4.420 nan 0.000 0.272 129 P C -0.265 177.184 177.300 0.247 0.000 1.223 129 P CA 0.048 63.225 63.100 0.128 0.000 0.784 129 P CB 0.697 32.505 31.700 0.180 0.000 0.923 130 I N 1.475 122.161 120.570 0.194 0.000 2.433 130 I HA 0.355 4.525 4.170 0.001 0.000 0.292 130 I C 0.285 176.490 176.117 0.146 0.000 1.001 130 I CA -1.106 60.309 61.300 0.192 0.000 1.119 130 I CB 2.053 40.097 38.000 0.074 0.000 1.289 130 I HN 0.127 nan 8.210 nan 0.000 0.438 131 V N 5.103 125.089 119.914 0.120 0.000 2.735 131 V HA 0.694 4.815 4.120 0.001 0.000 0.310 131 V C -0.849 175.314 176.094 0.114 0.000 1.061 131 V CA -0.674 61.610 62.300 -0.028 0.000 0.913 131 V CB 1.978 33.582 31.823 -0.365 0.000 1.005 131 V HN 0.575 nan 8.190 nan 0.000 0.428 132 L N 3.518 124.794 121.223 0.088 0.000 2.354 132 L HA 1.030 5.370 4.340 0.001 0.000 0.269 132 L C 0.021 176.995 176.870 0.174 0.000 1.005 132 L CA -0.742 54.190 54.840 0.153 0.000 0.819 132 L CB 2.109 44.196 42.059 0.047 0.000 1.311 132 L HN 1.054 nan 8.230 nan 0.000 0.423 133 A N 1.027 124.008 122.820 0.269 0.000 2.572 133 A HA 0.941 5.262 4.320 0.001 0.000 0.295 133 A C -0.779 176.796 177.584 -0.014 0.000 1.072 133 A CA -0.263 51.896 52.037 0.204 0.000 0.691 133 A CB 2.095 21.314 19.000 0.366 0.000 1.291 133 A HN 0.793 nan 8.150 nan 0.000 0.404 134 G N 0.048 108.777 108.800 -0.119 0.000 2.733 134 G HA2 0.561 4.521 3.960 0.001 0.000 0.297 134 G HA3 0.561 4.521 3.960 0.001 0.000 0.297 134 G C -1.597 173.167 174.900 -0.227 0.000 1.422 134 G CA -0.398 44.456 45.100 -0.409 0.000 0.942 134 G HN 0.969 nan 8.290 nan 0.000 0.510 135 H N 1.495 120.267 119.070 -0.497 0.000 2.481 135 H HA 0.559 5.115 4.556 0.001 0.000 0.333 135 H C 0.775 175.887 175.328 -0.361 0.000 1.066 135 H CA 0.437 56.278 56.048 -0.346 0.000 1.209 135 H CB 1.570 31.134 29.762 -0.330 0.000 1.445 135 H HN 0.867 nan 8.280 nan 0.000 0.488 136 S N 3.083 118.507 115.700 -0.460 0.000 4.141 136 S HA -0.395 4.076 4.470 0.001 0.000 0.622 136 S C 1.823 176.189 174.600 -0.391 0.000 1.894 136 S CA 1.735 59.687 58.200 -0.413 0.000 4.238 136 S CB -1.710 61.035 63.200 -0.757 0.000 0.205 136 S HN 1.007 nan 8.310 nan 0.000 0.486 137 A N 1.128 123.524 122.820 -0.706 0.000 1.986 137 A HA 0.116 4.436 4.320 0.001 0.000 0.220 137 A C 2.497 179.756 177.584 -0.540 0.000 1.171 137 A CA 2.586 53.982 52.037 -1.069 0.000 0.640 137 A CB -1.567 16.354 19.000 -1.799 0.000 0.811 137 A HN 1.687 nan 8.150 nan 0.000 0.451 138 G N -0.955 107.548 108.800 -0.495 0.000 2.443 138 G HA2 0.115 4.075 3.960 0.001 0.000 0.219 138 G HA3 0.115 4.075 3.960 0.001 0.000 0.219 138 G C 1.398 176.120 174.900 -0.297 0.000 1.131 138 G CA 1.138 45.973 45.100 -0.441 0.000 0.775 138 G HN 0.671 nan 8.290 nan 0.000 0.547 139 G N -0.023 108.650 108.800 -0.211 0.000 2.402 139 G HA2 -0.233 3.727 3.960 0.001 0.000 0.216 139 G HA3 -0.233 3.727 3.960 0.001 0.000 0.216 139 G C 1.579 176.463 174.900 -0.026 0.000 1.162 139 G CA 1.179 46.224 45.100 -0.092 0.000 0.777 139 G HN 0.532 nan 8.290 nan 0.000 0.539 140 H N 0.969 120.006 119.070 -0.054 0.000 2.289 140 H HA -0.050 4.507 4.556 0.001 0.000 0.296 140 H C 2.496 177.840 175.328 0.027 0.000 1.091 140 H CA 1.643 57.719 56.048 0.047 0.000 1.274 140 H CB -0.369 29.551 29.762 0.264 0.000 1.364 140 H HN 0.299 nan 8.280 nan 0.000 0.490 141 L N 1.034 122.199 121.223 -0.098 0.000 2.017 141 L HA -0.165 4.175 4.340 0.001 0.000 0.208 141 L C 3.212 179.960 176.870 -0.203 0.000 1.073 141 L CA 1.456 56.170 54.840 -0.210 0.000 0.745 141 L CB -0.502 41.451 42.059 -0.177 0.000 0.894 141 L HN 0.269 nan 8.230 nan 0.000 0.432 142 V N -2.753 117.066 119.914 -0.158 0.000 2.515 142 V HA -0.127 3.993 4.120 0.001 0.000 0.250 142 V C 2.555 178.640 176.094 -0.014 0.000 1.058 142 V CA 1.437 63.680 62.300 -0.096 0.000 1.064 142 V CB -1.120 30.653 31.823 -0.082 0.000 0.675 142 V HN 0.298 nan 8.190 nan 0.000 0.461 143 A N 0.648 123.468 122.820 0.000 0.000 1.933 143 A HA -0.029 4.291 4.320 0.001 0.000 0.218 143 A C 1.816 179.515 177.584 0.193 0.000 1.175 143 A CA 0.944 53.079 52.037 0.165 0.000 0.628 143 A CB -0.439 18.576 19.000 0.025 0.000 0.814 143 A HN 0.569 nan 8.150 nan 0.000 0.444 147 D N 2.490 122.869 120.400 -0.034 0.000 2.339 147 D HA 0.227 4.867 4.640 0.001 0.000 0.241 147 D C -1.678 174.509 176.300 -0.188 0.000 1.183 147 D CA -1.778 52.134 54.000 -0.148 0.000 0.859 147 D CB 1.882 42.639 40.800 -0.070 0.000 1.067 147 D HN -0.083 nan 8.370 nan 0.000 0.484 148 P HA -0.089 nan 4.420 nan 0.000 0.225 148 P C 0.906 178.131 177.300 -0.125 0.000 1.148 148 P CA 0.682 63.505 63.100 -0.460 0.000 0.779 148 P CB 0.325 31.646 31.700 -0.631 0.000 0.780 149 E N -0.694 119.439 120.200 -0.111 0.000 2.285 149 E HA -0.069 4.281 4.350 0.001 0.000 0.194 149 E C 1.380 177.966 176.600 -0.022 0.000 0.997 149 E CA 0.628 56.995 56.400 -0.056 0.000 0.845 149 E CB 0.042 29.706 29.700 -0.060 0.000 0.782 149 E HN 0.031 nan 8.360 nan 0.000 0.491 150 V N 0.338 120.246 119.914 -0.010 0.000 2.627 150 V HA 0.084 4.204 4.120 0.001 0.000 0.239 150 V C 0.563 176.675 176.094 0.030 0.000 1.077 150 V CA 0.243 62.544 62.300 0.002 0.000 1.103 150 V CB 0.343 32.159 31.823 -0.012 0.000 0.802 150 V HN 0.153 nan 8.190 nan 0.000 0.482 151 L N 2.073 123.356 121.223 0.100 0.000 2.295 151 L HA 0.557 4.897 4.340 0.001 0.000 0.285 151 L C -2.595 174.373 176.870 0.163 0.000 1.035 151 L CA -2.067 52.838 54.840 0.109 0.000 0.806 151 L CB 1.219 43.347 42.059 0.116 0.000 1.214 151 L HN 0.016 nan 8.230 nan 0.000 0.426 152 P HA 0.081 nan 4.420 nan 0.000 0.269 152 P C 0.047 177.357 177.300 0.017 0.000 1.209 152 P CA -0.119 63.012 63.100 0.052 0.000 0.776 152 P CB 0.529 32.228 31.700 -0.001 0.000 0.876 153 E N 2.049 122.303 120.200 0.090 0.000 2.118 153 E HA -0.204 4.146 4.350 0.001 0.000 0.195 153 E C 1.888 178.431 176.600 -0.096 0.000 0.992 153 E CA 1.652 58.075 56.400 0.040 0.000 0.804 153 E CB -0.677 29.088 29.700 0.108 0.000 0.741 153 E HN 0.530 nan 8.360 nan 0.000 0.458 154 A N 0.888 123.671 122.820 -0.061 0.000 2.076 154 A HA -0.110 4.211 4.320 0.001 0.000 0.220 154 A C 2.433 179.948 177.584 -0.115 0.000 1.160 154 A CA 1.256 53.251 52.037 -0.070 0.000 0.653 154 A CB -0.185 18.792 19.000 -0.039 0.000 0.801 154 A HN 0.138 nan 8.150 nan 0.000 0.455 155 V N -1.320 118.491 119.914 -0.171 0.000 2.672 155 V HA 0.055 4.176 4.120 0.001 0.000 0.242 155 V C 2.733 178.632 176.094 -0.325 0.000 1.059 155 V CA 1.139 63.323 62.300 -0.194 0.000 1.081 155 V CB -1.188 30.540 31.823 -0.158 0.000 0.752 155 V HN 0.501 nan 8.190 nan 0.000 0.472 156 G N 0.441 108.862 108.800 -0.632 0.000 2.442 156 G HA2 -0.228 3.732 3.960 0.001 0.000 0.219 156 G HA3 -0.228 3.732 3.960 0.001 0.000 0.219 156 G C 1.706 176.192 174.900 -0.690 0.000 1.141 156 G CA 1.156 45.543 45.100 -1.189 0.000 0.763 156 G HN 0.582 nan 8.290 nan 0.000 0.554 157 A N 0.580 123.127 122.820 -0.455 0.000 2.019 157 A HA -0.006 4.315 4.320 0.001 0.000 0.219 157 A C 2.400 179.916 177.584 -0.114 0.000 1.164 157 A CA 1.475 53.403 52.037 -0.181 0.000 0.644 157 A CB -0.292 18.647 19.000 -0.102 0.000 0.805 157 A HN 0.388 nan 8.150 nan 0.000 0.449 158 R N -0.782 119.644 120.500 -0.124 0.000 2.275 158 R HA 0.227 4.567 4.340 0.001 0.000 0.199 158 R C -0.233 176.051 176.300 -0.027 0.000 0.989 158 R CA 0.037 56.103 56.100 -0.057 0.000 1.016 158 R CB -0.115 30.157 30.300 -0.046 0.000 0.918 158 R HN 0.462 nan 8.270 nan 0.000 0.473 159 I N 1.587 122.118 120.570 -0.064 0.000 2.436 159 I HA 0.000 4.170 4.170 0.001 0.000 0.289 159 I C 1.597 177.720 176.117 0.010 0.000 1.083 159 I CA 0.173 61.460 61.300 -0.022 0.000 1.372 159 I CB 0.917 38.889 38.000 -0.046 0.000 1.408 159 I HN 0.103 nan 8.210 nan 0.000 0.516 160 R N 5.061 125.585 120.500 0.039 0.000 2.087 160 R HA 0.149 4.489 4.340 0.001 0.000 0.216 160 R C 0.051 176.370 176.300 0.031 0.000 1.114 160 R CA 0.629 56.757 56.100 0.046 0.000 1.002 160 R CB 0.468 30.820 30.300 0.087 0.000 0.903 160 R HN 0.593 nan 8.270 nan 0.000 0.445 161 N N -0.000 118.706 118.700 0.010 0.000 2.238 161 N HA 0.306 5.047 4.740 0.001 0.000 0.302 161 N C -1.724 173.787 175.510 0.002 0.000 1.072 161 N CA -0.499 52.547 53.050 -0.007 0.000 0.792 161 N CB 2.763 41.207 38.487 -0.072 0.000 1.425 161 N HN -0.126 nan 8.380 nan 0.000 0.478 162 V N 1.252 121.190 119.914 0.040 0.000 2.577 162 V HA 0.417 4.537 4.120 0.001 0.000 0.303 162 V C -0.488 175.650 176.094 0.073 0.000 1.042 162 V CA -0.747 61.591 62.300 0.064 0.000 0.872 162 V CB 2.095 33.988 31.823 0.117 0.000 0.998 162 V HN 0.395 nan 8.190 nan 0.000 0.423 163 V N 6.910 126.852 119.914 0.046 0.000 2.276 163 V HA 0.335 4.456 4.120 0.001 0.000 0.268 163 V C -2.566 173.567 176.094 0.065 0.000 1.032 163 V CA -1.770 60.566 62.300 0.060 0.000 0.810 163 V CB 1.527 33.343 31.823 -0.013 0.000 1.060 163 V HN 0.709 nan 8.190 nan 0.000 0.446 164 P HA 0.335 nan 4.420 nan 0.000 0.276 164 P C -0.417 176.947 177.300 0.108 0.000 1.253 164 P CA 0.121 63.250 63.100 0.048 0.000 0.766 164 P CB 0.605 32.309 31.700 0.008 0.000 0.845 165 I N 2.133 122.761 120.570 0.097 0.000 2.312 165 I HA 0.123 4.293 4.170 0.001 0.000 0.290 165 I C 0.253 176.474 176.117 0.172 0.000 1.008 165 I CA -0.447 60.952 61.300 0.166 0.000 1.226 165 I CB 0.556 38.609 38.000 0.088 0.000 1.371 165 I HN 0.323 nan 8.210 nan 0.000 0.468 166 S N 4.870 120.697 115.700 0.213 0.000 3.550 166 S HA -0.105 4.366 4.470 0.001 0.000 0.372 166 S C -2.063 172.707 174.600 0.283 0.000 0.966 166 S CA -0.193 58.157 58.200 0.249 0.000 1.229 166 S CB -1.695 61.574 63.200 0.115 0.000 0.917 166 S HN 0.553 nan 8.310 nan 0.000 0.496 167 P HA 0.418 nan 4.420 nan 0.000 0.276 167 P C -0.324 177.071 177.300 0.159 0.000 1.252 167 P CA -0.688 62.492 63.100 0.133 0.000 0.802 167 P CB 0.665 32.389 31.700 0.041 0.000 1.035 168 L N 1.611 122.926 121.223 0.153 0.000 2.255 168 L HA 0.194 4.534 4.340 0.001 0.000 0.289 168 L C 1.635 178.608 176.870 0.172 0.000 1.046 168 L CA 0.130 55.060 54.840 0.150 0.000 0.816 168 L CB 0.754 42.962 42.059 0.249 0.000 1.197 168 L HN 0.419 nan 8.230 nan 0.000 0.427 169 S N -0.117 115.654 115.700 0.118 0.000 2.497 169 S HA 0.124 4.594 4.470 0.001 0.000 0.218 169 S C 0.375 175.047 174.600 0.119 0.000 1.023 169 S CA -0.190 58.051 58.200 0.070 0.000 0.913 169 S CB 0.294 63.488 63.200 -0.009 0.000 0.800 169 S HN 0.579 nan 8.310 nan 0.000 0.505 170 D N 0.710 121.225 120.400 0.191 0.000 2.542 170 D HA 0.354 4.994 4.640 0.001 0.000 0.252 170 D C 0.466 176.826 176.300 0.100 0.000 1.222 170 D CA -0.467 53.606 54.000 0.122 0.000 0.895 170 D CB 1.327 42.181 40.800 0.092 0.000 1.207 170 D HN 0.163 nan 8.370 nan 0.000 0.558 171 L N 3.201 124.435 121.223 0.018 0.000 2.554 171 L HA 0.137 4.477 4.340 0.001 0.000 0.226 171 L C 2.225 179.059 176.870 -0.059 0.000 1.137 171 L CA 0.026 54.834 54.840 -0.054 0.000 0.863 171 L CB 0.001 41.952 42.059 -0.180 0.000 0.985 171 L HN 0.211 nan 8.230 nan 0.000 0.451 172 R N 0.889 121.366 120.500 -0.039 0.000 2.103 172 R HA -0.171 4.169 4.340 0.001 0.000 0.242 172 R C -0.387 175.898 176.300 -0.024 0.000 1.142 172 R CA 1.597 57.670 56.100 -0.044 0.000 0.960 172 R CB -1.475 28.786 30.300 -0.065 0.000 0.858 172 R HN 0.332 nan 8.270 nan 0.000 0.439 173 P HA -0.100 nan 4.420 nan 0.000 0.222 173 P C 0.818 178.067 177.300 -0.085 0.000 1.147 173 P CA 1.039 64.153 63.100 0.024 0.000 0.790 173 P CB -0.013 31.793 31.700 0.177 0.000 0.780 174 L N -1.388 119.758 121.223 -0.128 0.000 2.265 174 L HA -0.115 4.226 4.340 0.001 0.000 0.215 174 L C 2.131 179.000 176.870 -0.003 0.000 1.117 174 L CA 0.872 55.651 54.840 -0.100 0.000 0.782 174 L CB -0.855 41.203 42.059 -0.001 0.000 0.914 174 L HN 0.018 nan 8.230 nan 0.000 0.441 175 L N -0.358 120.861 121.223 -0.007 0.000 2.362 175 L HA -0.140 4.201 4.340 0.001 0.000 0.219 175 L C 1.834 178.702 176.870 -0.003 0.000 1.134 175 L CA 1.007 55.849 54.840 0.003 0.000 0.807 175 L CB -0.371 41.683 42.059 -0.007 0.000 0.927 175 L HN 0.275 nan 8.230 nan 0.000 0.447 176 R N -0.220 120.277 120.500 -0.005 0.000 2.515 176 R HA 0.085 4.425 4.340 0.001 0.000 0.294 176 R C 0.281 176.584 176.300 0.004 0.000 1.021 176 R CA -0.024 56.081 56.100 0.008 0.000 1.081 176 R CB 0.251 30.571 30.300 0.032 0.000 1.263 176 R HN 0.259 nan 8.270 nan 0.000 0.557 177 T N -3.312 111.227 114.554 -0.025 0.000 2.908 177 T HA 0.456 4.806 4.350 0.001 0.000 0.290 177 T C 0.461 175.121 174.700 -0.066 0.000 1.034 177 T CA -0.715 61.360 62.100 -0.041 0.000 1.010 177 T CB 2.158 70.973 68.868 -0.088 0.000 1.068 177 T HN -0.139 nan 8.240 nan 0.000 0.481 181 E N 0.598 120.681 120.200 -0.195 0.000 2.153 181 E HA -0.052 4.298 4.350 0.001 0.000 0.194 181 E C 1.041 177.561 176.600 -0.133 0.000 0.988 181 E CA 1.051 57.374 56.400 -0.128 0.000 0.811 181 E CB 0.193 29.828 29.700 -0.108 0.000 0.746 181 E HN 0.334 nan 8.360 nan 0.000 0.466 182 K N -0.327 119.925 120.400 -0.248 0.000 2.166 182 K HA 0.017 4.337 4.320 0.001 0.000 0.201 182 K C 1.753 178.326 176.600 -0.045 0.000 1.052 182 K CA 0.566 56.749 56.287 -0.174 0.000 0.969 182 K CB 0.076 32.442 32.500 -0.223 0.000 0.761 182 K HN 0.030 nan 8.250 nan 0.000 0.459 183 F N 1.799 121.742 119.950 -0.012 0.000 2.163 183 F HA 0.041 4.568 4.527 0.001 0.000 0.297 183 F C 0.485 176.245 175.800 -0.067 0.000 1.094 183 F CA 0.372 58.334 58.000 -0.064 0.000 1.290 183 F CB -0.827 38.099 39.000 -0.122 0.000 1.017 183 F HN -0.097 nan 8.300 nan 0.000 0.483 187 A N 0.129 122.934 122.820 -0.026 0.000 1.892 187 A HA -0.227 4.093 4.320 0.001 0.000 0.218 187 A C 1.516 179.078 177.584 -0.036 0.000 1.188 187 A CA 2.425 54.442 52.037 -0.032 0.000 0.631 187 A CB -0.931 18.052 19.000 -0.029 0.000 0.822 187 A HN 0.587 nan 8.150 nan 0.000 0.447 188 D N -0.259 120.122 120.400 -0.032 0.000 2.144 188 D HA -0.032 4.608 4.640 0.001 0.000 0.199 188 D C 2.245 178.522 176.300 -0.039 0.000 0.984 188 D CA 1.442 55.423 54.000 -0.032 0.000 0.834 188 D CB -0.383 40.401 40.800 -0.026 0.000 0.955 188 D HN 0.448 nan 8.370 nan 0.000 0.465 189 A N 1.092 123.886 122.820 -0.044 0.000 1.873 189 A HA -0.011 4.309 4.320 0.001 0.000 0.215 189 A C 2.331 179.866 177.584 -0.081 0.000 1.186 189 A CA 2.077 54.078 52.037 -0.059 0.000 0.616 189 A CB -0.679 18.285 19.000 -0.060 0.000 0.823 189 A HN 0.226 nan 8.150 nan 0.000 0.442 190 A N 0.081 122.851 122.820 -0.083 0.000 1.877 190 A HA -0.110 4.211 4.320 0.001 0.000 0.216 190 A C 2.126 179.668 177.584 -0.071 0.000 1.186 190 A CA 1.579 53.555 52.037 -0.101 0.000 0.620 190 A CB -0.678 18.271 19.000 -0.084 0.000 0.822 190 A HN 0.493 nan 8.150 nan 0.000 0.443 191 I N -0.156 120.383 120.570 -0.052 0.000 2.163 191 I HA -0.332 3.839 4.170 0.001 0.000 0.243 191 I C 2.990 179.093 176.117 -0.023 0.000 1.085 191 I CA 1.223 62.501 61.300 -0.036 0.000 1.347 191 I CB -0.386 37.593 38.000 -0.035 0.000 1.044 191 I HN 0.368 nan 8.210 nan 0.000 0.408 192 A N -0.093 122.709 122.820 -0.030 0.000 1.940 192 A HA -0.192 4.128 4.320 0.001 0.000 0.219 192 A C 2.065 179.643 177.584 -0.010 0.000 1.176 192 A CA 1.615 53.638 52.037 -0.022 0.000 0.631 192 A CB -0.337 18.644 19.000 -0.031 0.000 0.814 192 A HN 0.355 nan 8.150 nan 0.000 0.446 193 E N 0.562 120.751 120.200 -0.019 0.000 2.465 193 E HA 0.131 4.481 4.350 0.001 0.000 0.191 193 E C -0.360 176.308 176.600 0.113 0.000 1.053 193 E CA 0.030 56.449 56.400 0.032 0.000 0.869 193 E CB 0.121 29.799 29.700 -0.037 0.000 0.977 193 E HN 0.368 nan 8.360 nan 0.000 0.483 194 S N 2.097 117.835 115.700 0.064 0.000 2.430 194 S HA 0.173 4.643 4.470 0.001 0.000 0.289 194 S C -1.670 172.996 174.600 0.110 0.000 1.143 194 S CA -1.239 57.015 58.200 0.090 0.000 1.067 194 S CB 1.607 64.828 63.200 0.035 0.000 0.964 194 S HN -0.041 nan 8.310 nan 0.000 0.485 195 P HA -0.171 nan 4.420 nan 0.000 0.217 195 P C 1.672 179.103 177.300 0.218 0.000 1.151 195 P CA 0.924 64.118 63.100 0.156 0.000 0.849 195 P CB -0.174 31.480 31.700 -0.075 0.000 0.787 196 V N -3.768 116.177 119.914 0.053 0.000 2.867 196 V HA -0.138 3.983 4.120 0.001 0.000 0.260 196 V C 0.990 177.188 176.094 0.174 0.000 1.099 196 V CA 1.355 63.701 62.300 0.076 0.000 1.122 196 V CB -0.982 30.839 31.823 -0.003 0.000 0.708 196 V HN 0.029 nan 8.190 nan 0.000 0.490 200 N N 0.471 119.057 118.700 -0.189 0.000 2.699 200 N HA -0.226 4.514 4.740 0.001 0.000 0.256 200 N C -0.760 174.581 175.510 -0.281 0.000 0.993 200 N CA 0.754 53.684 53.050 -0.200 0.000 0.759 200 N CB -0.557 37.836 38.487 -0.157 0.000 0.906 200 N HN 0.203 nan 8.380 nan 0.000 0.541 201 R N 0.219 120.517 120.500 -0.335 0.000 2.637 201 R HA 0.230 4.570 4.340 0.001 0.000 0.269 201 R C 0.060 176.178 176.300 -0.302 0.000 1.089 201 R CA -0.449 55.412 56.100 -0.399 0.000 1.177 201 R CB 0.335 30.301 30.300 -0.556 0.000 1.091 201 R HN 0.147 nan 8.270 nan 0.000 0.540 202 Y N 0.659 120.854 120.300 -0.175 0.000 2.578 202 Y HA -0.094 4.457 4.550 0.001 0.000 0.339 202 Y C 0.795 176.621 175.900 -0.124 0.000 1.231 202 Y CA 0.606 58.634 58.100 -0.120 0.000 1.461 202 Y CB 0.264 38.672 38.460 -0.088 0.000 1.323 202 Y HN 0.344 nan 8.280 nan 0.000 0.590 203 D N 1.887 122.344 120.400 0.095 0.000 2.277 203 D HA 0.543 5.183 4.640 0.001 0.000 0.249 203 D C -0.655 175.665 176.300 0.033 0.000 1.134 203 D CA 0.256 54.272 54.000 0.026 0.000 0.863 203 D CB 1.204 42.017 40.800 0.022 0.000 1.143 203 D HN 0.632 nan 8.370 nan 0.000 0.458 204 A N 2.490 125.323 122.820 0.022 0.000 2.586 204 A HA 0.254 4.575 4.320 0.001 0.000 0.296 204 A C -0.874 176.737 177.584 0.046 0.000 1.040 204 A CA -0.863 51.195 52.037 0.035 0.000 0.701 204 A CB 1.194 20.219 19.000 0.043 0.000 1.277 204 A HN 0.405 nan 8.150 nan 0.000 0.413 205 K N 1.524 121.955 120.400 0.052 0.000 2.312 205 K HA 0.529 4.850 4.320 0.001 0.000 0.287 205 K C -0.930 175.726 176.600 0.093 0.000 1.062 205 K CA -0.183 56.144 56.287 0.067 0.000 0.934 205 K CB 0.618 33.150 32.500 0.054 0.000 1.027 205 K HN 0.480 nan 8.250 nan 0.000 0.478 206 V N 4.179 124.174 119.914 0.136 0.000 2.370 206 V HA 0.237 4.357 4.120 0.001 0.000 0.279 206 V C -0.350 175.840 176.094 0.159 0.000 1.029 206 V CA -0.607 61.804 62.300 0.185 0.000 0.870 206 V CB 1.636 33.654 31.823 0.325 0.000 0.984 206 V HN 0.802 nan 8.190 nan 0.000 0.451 207 T N 4.415 119.059 114.554 0.150 0.000 2.833 207 T HA 0.394 4.745 4.350 0.001 0.000 0.297 207 T C -0.246 174.572 174.700 0.195 0.000 1.015 207 T CA -0.375 61.827 62.100 0.171 0.000 0.963 207 T CB 1.322 70.307 68.868 0.195 0.000 0.955 207 T HN 0.317 nan 8.240 nan 0.000 0.449 208 V N 4.656 124.670 119.914 0.168 0.000 2.427 208 V HA 0.250 4.370 4.120 0.001 0.000 0.268 208 V C -0.254 176.001 176.094 0.269 0.000 1.046 208 V CA -0.836 61.561 62.300 0.160 0.000 0.970 208 V CB 0.406 32.242 31.823 0.023 0.000 1.001 208 V HN 0.765 nan 8.190 nan 0.000 0.476 209 W N 6.180 127.523 121.300 0.072 0.000 2.429 209 W HA 0.712 5.372 4.660 0.001 0.000 0.314 209 W C -1.326 175.228 176.519 0.059 0.000 1.062 209 W CA -0.534 56.845 57.345 0.057 0.000 1.211 209 W CB 1.761 31.231 29.460 0.015 0.000 1.305 209 W HN 0.433 nan 8.180 nan 0.000 0.476 210 V N 5.232 125.165 119.914 0.032 0.000 3.012 210 V HA 0.717 4.837 4.120 0.001 0.000 0.307 210 V C -0.108 175.979 176.094 -0.011 0.000 1.166 210 V CA -0.540 61.823 62.300 0.105 0.000 0.974 210 V CB 2.036 33.935 31.823 0.126 0.000 1.040 210 V HN 0.634 nan 8.190 nan 0.000 0.428 211 G N 2.787 111.617 108.800 0.051 0.000 2.403 211 G HA2 0.431 4.392 3.960 0.001 0.000 0.259 211 G HA3 0.431 4.392 3.960 0.001 0.000 0.259 211 G C 1.033 175.916 174.900 -0.029 0.000 1.244 211 G CA 0.220 45.321 45.100 0.002 0.000 0.849 211 G HN 1.462 nan 8.290 nan 0.000 0.532 212 G N 1.449 110.209 108.800 -0.067 0.000 2.470 212 G HA2 0.074 4.035 3.960 0.001 0.000 0.220 212 G HA3 0.074 4.035 3.960 0.001 0.000 0.220 212 G C 1.399 176.263 174.900 -0.059 0.000 1.121 212 G CA 1.267 46.326 45.100 -0.069 0.000 0.766 212 G HN 0.975 nan 8.290 nan 0.000 0.553 213 A N -0.130 122.658 122.820 -0.052 0.000 2.379 213 A HA 0.397 4.717 4.320 0.001 0.000 0.236 213 A C 0.852 178.447 177.584 0.018 0.000 1.272 213 A CA -0.245 51.777 52.037 -0.025 0.000 0.886 213 A CB 0.091 19.082 19.000 -0.015 0.000 0.962 213 A HN 0.404 nan 8.150 nan 0.000 0.504 214 E N 0.650 120.863 120.200 0.022 0.000 2.376 214 E HA 0.214 4.564 4.350 0.001 0.000 0.254 214 E C -0.230 176.389 176.600 0.032 0.000 1.213 214 E CA -0.796 55.625 56.400 0.035 0.000 0.945 214 E CB 0.452 30.195 29.700 0.071 0.000 1.057 214 E HN 0.191 nan 8.360 nan 0.000 0.479 215 R N 1.186 121.716 120.500 0.050 0.000 2.623 215 R HA 0.017 4.358 4.340 0.001 0.000 0.271 215 R C -1.720 174.592 176.300 0.021 0.000 1.043 215 R CA -1.630 54.504 56.100 0.056 0.000 1.083 215 R CB -0.641 29.712 30.300 0.088 0.000 0.974 215 R HN 0.354 nan 8.270 nan 0.000 0.436 216 P HA -0.221 nan 4.420 nan 0.000 0.217 216 P C 0.913 178.114 177.300 -0.166 0.000 1.151 216 P CA 2.099 65.149 63.100 -0.083 0.000 0.849 216 P CB 0.142 31.798 31.700 -0.073 0.000 0.787 217 A N -1.863 120.816 122.820 -0.236 0.000 1.940 217 A HA -0.189 4.131 4.320 0.001 0.000 0.219 217 A C 1.934 179.202 177.584 -0.527 0.000 1.176 217 A CA 1.518 53.264 52.037 -0.485 0.000 0.631 217 A CB -1.666 16.767 19.000 -0.947 0.000 0.814 217 A HN 0.120 nan 8.150 nan 0.000 0.446 218 F N -0.450 119.346 119.950 -0.257 0.000 2.234 218 F HA 0.061 4.588 4.527 0.001 0.000 0.296 218 F C 2.041 177.741 175.800 -0.167 0.000 1.089 218 F CA 0.872 58.781 58.000 -0.150 0.000 1.343 218 F CB -0.287 38.688 39.000 -0.041 0.000 1.040 218 F HN 0.075 nan 8.300 nan 0.000 0.498 219 L N -0.392 120.815 121.223 -0.027 0.000 2.046 219 L HA -0.232 4.109 4.340 0.001 0.000 0.208 219 L C 2.078 178.790 176.870 -0.262 0.000 1.077 219 L CA 1.184 55.979 54.840 -0.075 0.000 0.747 219 L CB -0.623 41.402 42.059 -0.057 0.000 0.896 219 L HN 0.042 nan 8.230 nan 0.000 0.432 220 D N -0.443 119.681 120.400 -0.460 0.000 2.092 220 D HA -0.193 4.448 4.640 0.001 0.000 0.193 220 D C 2.336 177.795 176.300 -1.402 0.000 0.994 220 D CA 1.048 54.474 54.000 -0.956 0.000 0.828 220 D CB -0.209 39.956 40.800 -1.059 0.000 0.963 220 D HN 0.274 nan 8.370 nan 0.000 0.450 221 Q N 0.215 119.410 119.800 -1.008 0.000 2.135 221 Q HA -0.127 4.213 4.340 0.001 0.000 0.204 221 Q C 2.118 177.922 176.000 -0.326 0.000 0.981 221 Q CA 1.246 56.700 55.803 -0.582 0.000 0.856 221 Q CB -0.263 28.278 28.738 -0.328 0.000 0.902 221 Q HN 0.261 nan 8.270 nan 0.000 0.425 222 A N 0.801 123.448 122.820 -0.289 0.000 1.855 222 A HA -0.151 4.170 4.320 0.001 0.000 0.215 222 A C 2.077 179.463 177.584 -0.330 0.000 1.191 222 A CA 1.176 53.094 52.037 -0.197 0.000 0.613 222 A CB -0.613 18.362 19.000 -0.042 0.000 0.829 222 A HN 0.310 nan 8.150 nan 0.000 0.442 223 I N -1.267 119.073 120.570 -0.383 0.000 2.454 223 I HA -0.190 3.980 4.170 0.001 0.000 0.254 223 I C 1.920 177.964 176.117 -0.122 0.000 1.156 223 I CA 0.863 61.956 61.300 -0.346 0.000 1.433 223 I CB -0.236 37.636 38.000 -0.214 0.000 1.082 223 I HN 0.503 nan 8.210 nan 0.000 0.432 224 W N -0.709 120.499 121.300 -0.153 0.000 2.418 224 W HA -0.076 4.584 4.660 0.000 0.000 0.292 224 W C 2.274 178.678 176.519 -0.192 0.000 1.213 224 W CA 0.401 57.667 57.345 -0.132 0.000 1.283 224 W CB -1.245 28.153 29.460 -0.103 0.000 1.119 224 W HN 0.175 nan 8.180 nan 0.000 0.542 225 L N -0.006 121.175 121.223 -0.069 0.000 2.072 225 L HA -0.084 4.257 4.340 0.001 0.000 0.205 225 L C 2.255 178.978 176.870 -0.245 0.000 1.079 225 L CA 1.481 56.127 54.840 -0.323 0.000 0.752 225 L CB -1.219 40.582 42.059 -0.429 0.000 0.906 225 L HN -0.256 nan 8.230 nan 0.000 0.436 226 V N -0.108 119.689 119.914 -0.195 0.000 2.287 226 V HA -0.333 3.787 4.120 0.001 0.000 0.248 226 V C 2.507 178.590 176.094 -0.019 0.000 1.053 226 V CA 2.179 64.398 62.300 -0.133 0.000 1.027 226 V CB -0.612 31.026 31.823 -0.308 0.000 0.646 226 V HN 0.500 nan 8.190 nan 0.000 0.447 227 E N 0.059 120.255 120.200 -0.007 0.000 2.051 227 E HA -0.178 4.172 4.350 0.001 0.000 0.192 227 E C 2.351 179.003 176.600 0.088 0.000 0.991 227 E CA 1.272 57.703 56.400 0.050 0.000 0.799 227 E CB -0.397 29.346 29.700 0.071 0.000 0.748 227 E HN 0.588 nan 8.360 nan 0.000 0.449 228 A N 0.582 123.455 122.820 0.088 0.000 1.908 228 A HA -0.175 4.145 4.320 0.001 0.000 0.218 228 A C 1.270 179.085 177.584 0.384 0.000 1.181 228 A CA 1.320 53.468 52.037 0.185 0.000 0.627 228 A CB -0.541 18.539 19.000 0.133 0.000 0.818 228 A HN 0.359 nan 8.150 nan 0.000 0.445 229 W N -0.557 120.751 121.300 0.014 0.000 3.127 229 W HA 0.296 4.956 4.660 0.001 0.000 0.344 229 W C -0.391 176.134 176.519 0.011 0.000 1.151 229 W CA -0.465 56.886 57.345 0.010 0.000 1.765 229 W CB -0.153 29.314 29.460 0.013 0.000 1.085 229 W HN 0.382 nan 8.180 nan 0.000 0.596 230 D N -0.204 120.324 120.400 0.214 0.000 2.708 230 D HA -0.162 4.478 4.640 0.001 0.000 0.236 230 D C 0.547 176.931 176.300 0.141 0.000 1.146 230 D CA 1.358 55.438 54.000 0.133 0.000 0.662 230 D CB -1.320 39.537 40.800 0.095 0.000 1.059 230 D HN 0.121 nan 8.370 nan 0.000 0.428 231 A N 0.061 122.983 122.820 0.169 0.000 2.287 231 A HA 0.395 4.715 4.320 0.001 0.000 0.273 231 A C 0.555 178.207 177.584 0.114 0.000 1.091 231 A CA -0.338 51.797 52.037 0.163 0.000 0.817 231 A CB 0.692 19.803 19.000 0.185 0.000 1.069 231 A HN 0.016 nan 8.150 nan 0.000 0.492 232 D N -0.178 120.293 120.400 0.118 0.000 2.360 232 D HA 0.351 4.991 4.640 0.001 0.000 0.242 232 D C -0.116 176.279 176.300 0.159 0.000 1.184 232 D CA 1.000 55.071 54.000 0.117 0.000 0.930 232 D CB 0.266 41.129 40.800 0.105 0.000 1.161 232 D HN 0.578 nan 8.370 nan 0.000 0.447 233 H N -0.520 118.548 119.070 -0.003 0.000 2.934 233 H HA 0.477 5.033 4.556 0.001 0.000 0.340 233 H C -1.744 173.508 175.328 -0.126 0.000 1.008 233 H CA -0.777 55.243 56.048 -0.046 0.000 1.317 233 H CB 0.874 30.609 29.762 -0.044 0.000 1.670 233 H HN 0.040 nan 8.280 nan 0.000 0.516 234 V N 7.304 127.082 119.914 -0.226 0.000 2.540 234 V HA 0.314 4.434 4.120 0.001 0.000 0.302 234 V C 0.047 175.710 176.094 -0.718 0.000 1.035 234 V CA -0.628 61.322 62.300 -0.583 0.000 0.873 234 V CB 1.771 33.035 31.823 -0.932 0.000 0.992 234 V HN 0.619 nan 8.190 nan 0.000 0.428 235 I N 4.163 124.356 120.570 -0.629 0.000 2.328 235 I HA 0.526 4.696 4.170 0.001 0.000 0.287 235 I C 0.659 176.548 176.117 -0.379 0.000 1.012 235 I CA -0.500 60.527 61.300 -0.455 0.000 1.195 235 I CB 1.586 39.377 38.000 -0.347 0.000 1.350 235 I HN 0.690 nan 8.210 nan 0.000 0.464 236 A N 6.933 129.530 122.820 -0.372 0.000 2.444 236 A HA 0.179 4.499 4.320 0.001 0.000 0.273 236 A C -0.217 177.359 177.584 -0.013 0.000 1.136 236 A CA -0.216 51.718 52.037 -0.170 0.000 0.799 236 A CB -0.217 18.795 19.000 0.021 0.000 1.081 236 A HN 0.596 nan 8.150 nan 0.000 0.509 237 F N 3.098 122.985 119.950 -0.105 0.000 2.549 237 F HA 0.005 4.532 4.527 0.001 0.000 0.400 237 F C 1.198 176.976 175.800 -0.036 0.000 1.011 237 F CA 1.458 59.418 58.000 -0.067 0.000 1.148 237 F CB -0.421 38.547 39.000 -0.053 0.000 0.993 237 F HN 0.957 nan 8.300 nan 0.000 0.540 238 E N 0.668 120.495 120.200 -0.621 0.000 3.680 238 E HA -0.298 4.053 4.350 0.001 0.000 0.309 238 E C -0.063 176.392 176.600 -0.241 0.000 0.793 238 E CA 0.818 56.908 56.400 -0.515 0.000 1.083 238 E CB -0.834 28.439 29.700 -0.712 0.000 1.548 238 E HN 0.437 nan 8.360 nan 0.000 0.456 239 K N 1.356 121.658 120.400 -0.164 0.000 2.237 239 K HA 0.244 4.565 4.320 0.001 0.000 0.270 239 K C 0.186 176.725 176.600 -0.101 0.000 1.015 239 K CA 0.202 56.394 56.287 -0.158 0.000 0.949 239 K CB 0.643 33.108 32.500 -0.059 0.000 0.976 239 K HN 0.262 nan 8.250 nan 0.000 0.472 240 H N -2.321 116.733 119.070 -0.027 0.000 2.713 240 H HA 0.247 4.804 4.556 0.001 0.000 0.340 240 H C 1.041 176.326 175.328 -0.072 0.000 1.271 240 H CA -0.573 55.439 56.048 -0.061 0.000 1.306 240 H CB 0.209 29.921 29.762 -0.084 0.000 1.839 240 H HN 0.669 nan 8.280 nan 0.000 0.627 241 H N -0.607 118.433 119.070 -0.051 0.000 2.422 241 H HA -0.075 4.482 4.556 0.001 0.000 0.298 241 H C 0.674 176.063 175.328 0.102 0.000 1.098 241 H CA 2.012 57.971 56.048 -0.149 0.000 1.315 241 H CB -0.038 29.403 29.762 -0.535 0.000 1.382 241 H HN 0.489 nan 8.280 nan 0.000 0.523 242 F N -0.125 120.003 119.950 0.297 0.000 2.473 242 F HA 0.034 4.562 4.527 0.001 0.000 0.294 242 F C 1.931 177.764 175.800 0.055 0.000 1.103 242 F CA 0.771 58.835 58.000 0.106 0.000 1.442 242 F CB -0.436 38.252 39.000 -0.519 0.000 1.097 242 F HN 0.366 nan 8.300 nan 0.000 0.547 243 N N -0.202 118.541 118.700 0.072 0.000 2.205 243 N HA -0.020 4.720 4.740 0.001 0.000 0.201 243 N C 1.463 176.930 175.510 -0.072 0.000 1.128 243 N CA 0.459 53.522 53.050 0.022 0.000 0.867 243 N CB -0.831 37.624 38.487 -0.053 0.000 0.996 243 N HN 0.128 nan 8.380 nan 0.000 0.503 244 V N 1.929 121.775 119.914 -0.114 0.000 2.453 244 V HA -0.186 3.935 4.120 0.001 0.000 0.252 244 V C 1.941 177.964 176.094 -0.118 0.000 1.068 244 V CA 1.718 63.987 62.300 -0.051 0.000 1.070 244 V CB -0.467 31.357 31.823 0.001 0.000 0.664 244 V HN 0.519 nan 8.190 nan 0.000 0.461 245 I N -2.758 117.662 120.570 -0.251 0.000 2.928 245 I HA -0.055 4.115 4.170 0.001 0.000 0.266 245 I C 2.129 178.121 176.117 -0.207 0.000 1.234 245 I CA 1.294 62.402 61.300 -0.321 0.000 1.483 245 I CB -0.744 36.958 38.000 -0.497 0.000 1.097 245 I HN 0.302 nan 8.210 nan 0.000 0.455 246 E N 2.121 122.281 120.200 -0.067 0.000 2.097 246 E HA -0.171 4.179 4.350 0.001 0.000 0.196 246 E C -0.512 176.055 176.600 -0.054 0.000 1.000 246 E CA 1.495 57.899 56.400 0.006 0.000 0.804 246 E CB -1.130 28.626 29.700 0.093 0.000 0.740 246 E HN 0.514 nan 8.360 nan 0.000 0.454 247 P HA -0.135 nan 4.420 nan 0.000 0.226 247 P C 1.017 178.217 177.300 -0.167 0.000 1.146 247 P CA 0.881 63.922 63.100 -0.097 0.000 0.773 247 P CB -0.021 31.629 31.700 -0.084 0.000 0.772 248 L N -1.076 120.008 121.223 -0.232 0.000 2.191 248 L HA -0.157 4.184 4.340 0.001 0.000 0.212 248 L C 2.201 178.949 176.870 -0.203 0.000 1.103 248 L CA 1.307 55.990 54.840 -0.263 0.000 0.769 248 L CB -0.900 40.944 42.059 -0.359 0.000 0.908 248 L HN -0.010 nan 8.230 nan 0.000 0.438 249 A N -1.312 121.411 122.820 -0.162 0.000 2.235 249 A HA -0.105 4.215 4.320 0.001 0.000 0.208 249 A C 0.560 178.109 177.584 -0.060 0.000 1.172 249 A CA 0.467 52.438 52.037 -0.110 0.000 0.786 249 A CB -0.382 18.593 19.000 -0.041 0.000 0.804 249 A HN 0.306 nan 8.150 nan 0.000 0.479 250 D N -1.198 119.164 120.400 -0.064 0.000 2.414 250 D HA 0.401 5.041 4.640 0.001 0.000 0.232 250 D C -2.064 174.211 176.300 -0.042 0.000 1.070 250 D CA -2.343 51.635 54.000 -0.036 0.000 0.839 250 D CB 1.574 42.359 40.800 -0.026 0.000 1.079 250 D HN -0.122 nan 8.370 nan 0.000 0.521 251 P HA -0.135 nan 4.420 nan 0.000 0.217 251 P C 0.431 177.722 177.300 -0.016 0.000 1.148 251 P CA 1.056 64.150 63.100 -0.011 0.000 0.828 251 P CB 0.351 32.060 31.700 0.015 0.000 0.783 252 E N -0.796 119.398 120.200 -0.011 0.000 2.465 252 E HA 0.061 4.412 4.350 0.001 0.000 0.191 252 E C 0.569 177.163 176.600 -0.011 0.000 1.053 252 E CA 0.148 56.545 56.400 -0.006 0.000 0.869 252 E CB -0.476 29.227 29.700 0.006 0.000 0.977 252 E HN 0.313 nan 8.360 nan 0.000 0.483 253 S N 0.710 116.391 115.700 -0.032 0.000 2.585 253 S HA 0.081 4.551 4.470 0.001 0.000 0.273 253 S C 0.756 175.342 174.600 -0.024 0.000 1.339 253 S CA -0.562 57.621 58.200 -0.028 0.000 1.028 253 S CB 1.387 64.546 63.200 -0.069 0.000 0.906 253 S HN -0.186 nan 8.310 nan 0.000 0.528 254 D N 0.491 120.921 120.400 0.049 0.000 2.178 254 D HA -0.077 4.563 4.640 0.001 0.000 0.201 254 D C 1.653 177.968 176.300 0.026 0.000 0.980 254 D CA 0.718 54.788 54.000 0.117 0.000 0.842 254 D CB -0.335 40.627 40.800 0.270 0.000 0.948 254 D HN 0.462 nan 8.370 nan 0.000 0.472 255 L N 0.424 121.508 121.223 -0.231 0.000 2.027 255 L HA -0.110 4.230 4.340 0.001 0.000 0.206 255 L C 2.213 178.790 176.870 -0.489 0.000 1.074 255 L CA 1.307 55.683 54.840 -0.773 0.000 0.745 255 L CB -0.570 40.880 42.059 -1.015 0.000 0.898 255 L HN -0.127 nan 8.230 nan 0.000 0.433 256 V N 0.119 119.824 119.914 -0.350 0.000 2.407 256 V HA -0.280 3.841 4.120 0.001 0.000 0.248 256 V C 2.789 178.713 176.094 -0.284 0.000 1.055 256 V CA 1.503 63.600 62.300 -0.337 0.000 1.049 256 V CB -1.272 30.410 31.823 -0.236 0.000 0.662 256 V HN 0.608 nan 8.190 nan 0.000 0.455 257 A N -0.258 122.459 122.820 -0.172 0.000 1.877 257 A HA -0.168 4.152 4.320 0.001 0.000 0.216 257 A C 2.403 179.920 177.584 -0.112 0.000 1.186 257 A CA 2.151 54.128 52.037 -0.101 0.000 0.620 257 A CB -0.688 18.292 19.000 -0.032 0.000 0.822 257 A HN 0.331 nan 8.150 nan 0.000 0.443 258 V N 0.202 120.054 119.914 -0.104 0.000 2.295 258 V HA -0.268 3.852 4.120 0.001 0.000 0.246 258 V C 2.432 178.420 176.094 -0.177 0.000 1.049 258 V CA 2.030 64.288 62.300 -0.069 0.000 1.024 258 V CB -0.683 31.164 31.823 0.040 0.000 0.648 258 V HN 0.576 nan 8.190 nan 0.000 0.447 259 I N 1.025 121.399 120.570 -0.327 0.000 2.208 259 I HA -0.242 3.928 4.170 0.001 0.000 0.245 259 I C 2.331 178.100 176.117 -0.579 0.000 1.097 259 I CA 2.179 63.181 61.300 -0.496 0.000 1.363 259 I CB -0.539 36.988 38.000 -0.789 0.000 1.051 259 I HN 0.517 nan 8.210 nan 0.000 0.413 260 T N -1.627 112.606 114.554 -0.535 0.000 3.122 260 T HA 0.468 4.818 4.350 0.001 0.000 0.250 260 T C 0.786 175.439 174.700 -0.079 0.000 1.067 260 T CA 0.021 61.841 62.100 -0.466 0.000 0.966 260 T CB -0.213 68.431 68.868 -0.374 0.000 1.002 260 T HN 0.218 nan 8.240 nan 0.000 0.542 261 A N 0.000 122.773 122.820 -0.078 0.000 2.254 261 A HA 0.000 4.320 4.320 0.001 0.000 0.244 261 A CA 0.000 52.042 52.037 0.008 0.000 0.836 261 A CB 0.000 19.001 19.000 0.001 0.000 0.831 261 A HN 0.000 nan 8.150 nan 0.000 0.486