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 1ggb_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPGS LAVSLGQRAT IScRASDDGN SFLHWYQQKP GQPPKLLIYR DATA SEQUENCE SSNLISGIPD RFSGSGSRTD FTLTINPVEA DDVATYYcQQ SNEDPLTFGA DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.299 176.300 -0.001 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 I N 2.206 122.771 120.570 -0.009 0.000 2.329 2 I HA 0.157 4.327 4.170 -0.000 0.000 0.295 2 I C 0.249 176.364 176.117 -0.004 0.000 1.109 2 I CA -0.361 60.935 61.300 -0.007 0.000 1.297 2 I CB 0.607 38.595 38.000 -0.020 0.000 1.433 2 I HN 0.142 nan 8.210 nan 0.000 0.509 3 V N 7.505 127.425 119.914 0.010 0.000 2.843 3 V HA 0.139 4.259 4.120 -0.000 0.000 0.305 3 V C 0.437 176.543 176.094 0.020 0.000 1.065 3 V CA -0.069 62.243 62.300 0.020 0.000 1.116 3 V CB 0.890 32.728 31.823 0.026 0.000 0.968 3 V HN 0.436 nan 8.190 nan 0.000 0.487 4 L N 3.665 124.904 121.223 0.027 0.000 2.342 4 L HA 0.619 4.959 4.340 -0.000 0.000 0.271 4 L C -0.295 176.608 176.870 0.055 0.000 1.008 4 L CA -0.407 54.449 54.840 0.028 0.000 0.818 4 L CB 2.256 44.314 42.059 -0.002 0.000 1.296 4 L HN 0.558 nan 8.230 nan 0.000 0.427 5 T N 1.566 116.160 114.554 0.066 0.000 2.963 5 T HA 0.252 4.602 4.350 -0.000 0.000 0.328 5 T C -0.484 174.273 174.700 0.096 0.000 1.048 5 T CA -0.418 61.726 62.100 0.074 0.000 1.033 5 T CB 1.487 70.394 68.868 0.064 0.000 1.010 5 T HN 0.490 nan 8.240 nan 0.000 0.469 6 Q N 2.303 122.168 119.800 0.108 0.000 2.259 6 Q HA 0.673 5.013 4.340 -0.000 0.000 0.246 6 Q C -0.426 175.647 176.000 0.121 0.000 0.920 6 Q CA -0.405 55.484 55.803 0.144 0.000 0.895 6 Q CB 0.774 29.609 28.738 0.162 0.000 1.220 6 Q HN 0.790 nan 8.270 nan 0.000 0.439 7 S N 2.513 118.290 115.700 0.128 0.000 2.552 7 S HA 0.624 5.093 4.470 -0.000 0.000 0.272 7 S C -2.912 171.735 174.600 0.077 0.000 1.150 7 S CA -1.247 57.005 58.200 0.088 0.000 0.849 7 S CB 1.774 65.016 63.200 0.069 0.000 1.113 7 S HN 0.547 nan 8.310 nan 0.000 0.458 8 P HA 0.298 nan 4.420 nan 0.000 0.274 8 P C 1.083 178.406 177.300 0.039 0.000 1.256 8 P CA -0.106 63.015 63.100 0.036 0.000 0.795 8 P CB 0.340 32.052 31.700 0.020 0.000 1.038 9 G N 0.408 109.225 108.800 0.029 0.000 2.408 9 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.217 9 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.217 9 G C 0.214 175.124 174.900 0.017 0.000 1.150 9 G CA 0.452 45.566 45.100 0.023 0.000 0.776 9 G HN 0.588 nan 8.290 nan 0.000 0.542 10 S N -1.104 114.604 115.700 0.013 0.000 2.540 10 S HA 0.609 5.079 4.470 -0.000 0.000 0.275 10 S C -1.779 172.832 174.600 0.019 0.000 1.123 10 S CA -0.555 57.655 58.200 0.017 0.000 0.907 10 S CB 2.471 65.675 63.200 0.006 0.000 1.081 10 S HN 0.230 nan 8.310 nan 0.000 0.476 11 L N 2.387 123.626 121.223 0.027 0.000 2.409 11 L HA 0.883 5.223 4.340 -0.000 0.000 0.272 11 L C -0.860 176.038 176.870 0.046 0.000 0.980 11 L CA -0.457 54.393 54.840 0.017 0.000 0.826 11 L CB 1.258 43.305 42.059 -0.020 0.000 1.268 11 L HN 0.828 nan 8.230 nan 0.000 0.407 12 A N 5.100 127.955 122.820 0.059 0.000 2.318 12 A HA 0.880 5.200 4.320 -0.000 0.000 0.324 12 A C -0.947 176.671 177.584 0.056 0.000 1.170 12 A CA -0.044 52.054 52.037 0.101 0.000 0.810 12 A CB 1.220 20.311 19.000 0.152 0.000 1.198 12 A HN 1.342 nan 8.150 nan 0.000 0.484 13 V N -0.712 119.227 119.914 0.042 0.000 3.188 13 V HA 0.895 5.015 4.120 -0.000 0.000 0.305 13 V C -0.250 175.841 176.094 -0.004 0.000 1.232 13 V CA -0.496 61.808 62.300 0.006 0.000 1.043 13 V CB 1.272 33.081 31.823 -0.022 0.000 1.068 13 V HN 0.980 nan 8.190 nan 0.000 0.439 14 S N 0.481 116.170 115.700 -0.019 0.000 2.664 14 S HA 0.726 5.196 4.470 -0.000 0.000 0.304 14 S C -0.297 174.283 174.600 -0.033 0.000 1.099 14 S CA -0.865 57.318 58.200 -0.028 0.000 1.003 14 S CB 1.262 64.444 63.200 -0.030 0.000 1.092 14 S HN 0.850 nan 8.310 nan 0.000 0.525 15 L N 3.438 124.640 121.223 -0.034 0.000 2.791 15 L HA 0.205 4.545 4.340 -0.000 0.000 0.276 15 L C 1.518 178.365 176.870 -0.039 0.000 1.136 15 L CA 1.028 55.847 54.840 -0.035 0.000 1.008 15 L CB -0.832 41.209 42.059 -0.031 0.000 1.348 15 L HN 1.119 nan 8.230 nan 0.000 0.476 16 G N 2.107 110.878 108.800 -0.048 0.000 3.180 16 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.197 16 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.197 16 G C 0.148 175.013 174.900 -0.058 0.000 1.149 16 G CA -0.016 45.053 45.100 -0.051 0.000 0.847 16 G HN 0.603 nan 8.290 nan 0.000 0.469 17 Q N 2.082 121.849 119.800 -0.054 0.000 2.432 17 Q HA 0.499 4.839 4.340 -0.000 0.000 0.264 17 Q C 0.614 176.567 176.000 -0.078 0.000 1.035 17 Q CA -0.032 55.737 55.803 -0.057 0.000 0.908 17 Q CB 0.324 29.035 28.738 -0.045 0.000 1.280 17 Q HN 0.718 nan 8.270 nan 0.000 0.455 18 R N 1.256 121.708 120.500 -0.080 0.000 2.389 18 R HA 0.570 4.910 4.340 -0.000 0.000 0.295 18 R C -0.914 175.324 176.300 -0.103 0.000 1.075 18 R CA -0.170 55.869 56.100 -0.103 0.000 1.005 18 R CB 0.732 30.975 30.300 -0.095 0.000 0.987 18 R HN 0.583 nan 8.270 nan 0.000 0.452 19 A N 2.675 125.413 122.820 -0.137 0.000 2.301 19 A HA 0.506 4.826 4.320 -0.000 0.000 0.312 19 A C -0.594 176.892 177.584 -0.163 0.000 1.182 19 A CA -0.572 51.376 52.037 -0.149 0.000 0.826 19 A CB 1.469 20.353 19.000 -0.192 0.000 1.134 19 A HN 0.749 nan 8.150 nan 0.000 0.501 20 T N 3.032 117.504 114.554 -0.136 0.000 3.011 20 T HA 0.501 4.851 4.350 -0.000 0.000 0.303 20 T C -0.579 174.058 174.700 -0.105 0.000 0.997 20 T CA -0.037 61.985 62.100 -0.131 0.000 1.007 20 T CB 0.382 69.198 68.868 -0.087 0.000 1.017 20 T HN 0.489 nan 8.240 nan 0.000 0.443 21 I N 2.217 122.704 120.570 -0.139 0.000 2.562 21 I HA 0.609 4.779 4.170 -0.000 0.000 0.301 21 I C 0.088 176.237 176.117 0.055 0.000 1.003 21 I CA -0.812 60.457 61.300 -0.052 0.000 1.127 21 I CB 2.109 40.054 38.000 -0.091 0.000 1.304 21 I HN 0.490 nan 8.210 nan 0.000 0.446 22 S N 3.275 119.092 115.700 0.195 0.000 2.526 22 S HA 0.517 4.987 4.470 -0.000 0.000 0.293 22 S C -1.067 173.777 174.600 0.407 0.000 1.092 22 S CA -0.633 57.746 58.200 0.300 0.000 0.980 22 S CB 2.088 65.389 63.200 0.168 0.000 1.048 22 S HN 0.737 nan 8.310 nan 0.000 0.483 23 c N 2.720 121.607 118.600 0.477 0.000 2.563 23 c HA 0.769 5.339 4.570 -0.000 0.000 0.314 23 c C -0.790 173.448 174.090 0.247 0.000 1.199 23 c CA -0.497 55.987 56.329 0.258 0.000 1.564 23 c CB 0.755 43.243 42.510 -0.038 0.000 2.173 23 c HN 1.013 nan 8.230 nan 0.000 0.485 24 R N 3.162 123.759 120.500 0.162 0.000 2.502 24 R HA 0.662 5.002 4.340 -0.000 0.000 0.300 24 R C -0.587 175.781 176.300 0.113 0.000 0.984 24 R CA -0.186 56.007 56.100 0.155 0.000 0.882 24 R CB 1.897 32.262 30.300 0.108 0.000 1.180 24 R HN 0.900 nan 8.270 nan 0.000 0.444 25 A N 1.295 124.199 122.820 0.140 0.000 2.279 25 A HA 0.335 4.655 4.320 -0.000 0.000 0.303 25 A C 0.813 178.437 177.584 0.066 0.000 1.108 25 A CA -0.523 51.567 52.037 0.089 0.000 0.830 25 A CB 0.949 20.018 19.000 0.115 0.000 1.106 25 A HN 0.826 nan 8.150 nan 0.000 0.493 26 S N 0.555 116.280 115.700 0.042 0.000 2.399 26 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 26 S C 0.475 175.097 174.600 0.036 0.000 1.022 26 S CA 1.437 59.657 58.200 0.034 0.000 0.983 26 S CB -0.286 62.928 63.200 0.023 0.000 0.803 26 S HN 0.860 nan 8.310 nan 0.000 0.480 27 D N 0.467 120.998 120.400 0.219 0.000 3.068 27 D HA 0.294 4.934 4.640 -0.000 0.000 0.327 27 D C -0.764 175.598 176.300 0.103 0.000 1.361 27 D CA -0.675 53.428 54.000 0.171 0.000 0.877 27 D CB -0.872 40.076 40.800 0.248 0.000 1.088 27 D HN 0.033 nan 8.370 nan 0.000 0.489 28 D N -0.123 120.321 120.400 0.073 0.000 3.508 28 D HA -0.074 4.566 4.640 -0.000 0.000 0.232 28 D C 1.163 177.479 176.300 0.027 0.000 1.131 28 D CA 2.052 56.078 54.000 0.043 0.000 1.040 28 D CB -0.915 39.907 40.800 0.038 0.000 0.879 28 D HN 0.665 nan 8.370 nan 0.000 0.407 29 G N 2.432 111.238 108.800 0.009 0.000 3.151 29 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.197 29 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.197 29 G C 0.083 174.951 174.900 -0.054 0.000 1.682 29 G CA -0.115 44.978 45.100 -0.012 0.000 1.205 29 G HN 0.540 nan 8.290 nan 0.000 0.510 30 N N 1.640 120.281 118.700 -0.098 0.000 2.514 30 N HA 0.563 5.303 4.740 -0.000 0.000 0.277 30 N C -0.796 174.523 175.510 -0.319 0.000 1.126 30 N CA 0.366 53.239 53.050 -0.295 0.000 0.978 30 N CB 1.488 39.633 38.487 -0.569 0.000 1.106 30 N HN 0.271 nan 8.380 nan 0.000 0.461 31 S N 2.081 117.591 115.700 -0.317 0.000 2.594 31 S HA 0.366 4.835 4.470 -0.000 0.000 0.322 31 S C -0.206 174.211 174.600 -0.305 0.000 1.085 31 S CA -0.582 57.531 58.200 -0.144 0.000 1.116 31 S CB -0.045 63.215 63.200 0.101 0.000 0.979 31 S HN 0.324 nan 8.310 nan 0.000 0.465 32 F N 3.049 122.923 119.950 -0.126 0.000 2.669 32 F HA 0.349 4.876 4.527 -0.000 0.000 0.353 32 F C 0.015 175.406 175.800 -0.682 0.000 1.192 32 F CA -0.429 57.405 58.000 -0.276 0.000 1.317 32 F CB -0.211 38.717 39.000 -0.120 0.000 1.652 32 F HN 0.344 nan 8.300 nan 0.000 0.608 33 L N 2.543 123.332 121.223 -0.724 0.000 2.343 33 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 33 L C -0.826 175.532 176.870 -0.854 0.000 0.996 33 L CA -0.313 53.946 54.840 -0.969 0.000 0.831 33 L CB 0.455 41.673 42.059 -1.401 0.000 1.232 33 L HN 0.208 nan 8.230 nan 0.000 0.413 34 H N 2.621 121.458 119.070 -0.389 0.000 2.621 34 H HA 0.405 4.961 4.556 -0.000 0.000 0.360 34 H C -1.584 173.528 175.328 -0.360 0.000 1.163 34 H CA -0.640 55.249 56.048 -0.266 0.000 1.194 34 H CB 1.213 30.879 29.762 -0.160 0.000 1.649 34 H HN 0.566 nan 8.280 nan 0.000 0.532 35 W N 1.294 122.566 121.300 -0.046 0.000 2.656 35 W HA 0.422 5.082 4.660 -0.000 0.000 0.327 35 W C -0.994 175.443 176.519 -0.137 0.000 1.041 35 W CA -0.580 56.784 57.345 0.033 0.000 1.229 35 W CB 1.136 30.650 29.460 0.089 0.000 1.397 35 W HN 0.400 nan 8.180 nan 0.000 0.479 36 Y N 1.516 122.062 120.300 0.409 0.000 2.446 36 Y HA 0.361 4.911 4.550 -0.000 0.000 0.345 36 Y C 0.008 175.970 175.900 0.104 0.000 0.984 36 Y CA -1.257 56.994 58.100 0.251 0.000 1.058 36 Y CB 2.150 40.798 38.460 0.314 0.000 1.220 36 Y HN 0.273 nan 8.280 nan 0.000 0.455 37 Q N 3.283 123.113 119.800 0.050 0.000 2.322 37 Q HA 0.340 4.680 4.340 -0.000 0.000 0.265 37 Q C -1.512 174.421 176.000 -0.111 0.000 0.985 37 Q CA -0.839 54.751 55.803 -0.354 0.000 0.849 37 Q CB 1.788 30.253 28.738 -0.454 0.000 1.274 37 Q HN 0.831 nan 8.270 nan 0.000 0.449 38 Q N 4.283 124.032 119.800 -0.084 0.000 2.320 38 Q HA 0.335 4.675 4.340 -0.000 0.000 0.268 38 Q C -1.272 174.732 176.000 0.007 0.000 1.023 38 Q CA -0.511 55.314 55.803 0.037 0.000 0.744 38 Q CB 1.270 30.117 28.738 0.181 0.000 1.246 38 Q HN 0.487 nan 8.270 nan 0.000 0.462 39 K N 3.670 124.074 120.400 0.008 0.000 2.107 39 K HA 0.367 4.686 4.320 -0.000 0.000 0.251 39 K C -2.283 174.340 176.600 0.037 0.000 1.012 39 K CA -1.748 54.553 56.287 0.024 0.000 0.920 39 K CB 0.438 32.954 32.500 0.027 0.000 1.033 39 K HN 0.500 nan 8.250 nan 0.000 0.478 40 P HA -0.120 nan 4.420 nan 0.000 0.264 40 P C 0.557 177.879 177.300 0.035 0.000 1.193 40 P CA 0.860 63.988 63.100 0.047 0.000 0.763 40 P CB 0.556 32.289 31.700 0.055 0.000 0.810 41 G N 1.957 110.774 108.800 0.030 0.000 2.253 41 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.251 41 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.251 41 G C 0.182 175.090 174.900 0.014 0.000 0.998 41 G CA -0.193 44.919 45.100 0.020 0.000 0.621 41 G HN 0.588 nan 8.290 nan 0.000 0.524 42 Q N 1.696 121.506 119.800 0.018 0.000 2.340 42 Q HA 0.438 4.777 4.340 -0.000 0.000 0.249 42 Q C -2.027 173.977 176.000 0.007 0.000 0.957 42 Q CA -1.853 53.958 55.803 0.014 0.000 0.882 42 Q CB 0.425 29.174 28.738 0.018 0.000 1.235 42 Q HN 0.367 nan 8.270 nan 0.000 0.439 43 P HA 0.038 nan 4.420 nan 0.000 0.267 43 P C -2.399 174.909 177.300 0.014 0.000 1.201 43 P CA -0.885 62.210 63.100 -0.008 0.000 0.775 43 P CB -0.682 31.016 31.700 -0.004 0.000 0.854 44 P HA 0.013 nan 4.420 nan 0.000 0.258 44 P C -0.019 177.390 177.300 0.182 0.000 1.172 44 P CA 0.713 63.867 63.100 0.090 0.000 0.762 44 P CB 0.102 31.766 31.700 -0.060 0.000 0.764 45 K N 4.548 125.051 120.400 0.171 0.000 2.268 45 K HA 0.231 4.551 4.320 -0.000 0.000 0.276 45 K C -0.248 176.428 176.600 0.127 0.000 1.080 45 K CA -0.903 55.445 56.287 0.102 0.000 0.910 45 K CB 0.110 32.617 32.500 0.012 0.000 1.163 45 K HN 0.283 nan 8.250 nan 0.000 0.465 46 L N 5.268 126.544 121.223 0.089 0.000 2.490 46 L HA 0.041 4.381 4.340 -0.000 0.000 0.274 46 L C -0.036 176.763 176.870 -0.118 0.000 1.201 46 L CA 0.688 55.413 54.840 -0.191 0.000 0.869 46 L CB 0.470 42.413 42.059 -0.193 0.000 1.123 46 L HN 0.838 nan 8.230 nan 0.000 0.484 47 L N 4.899 126.044 121.223 -0.130 0.000 2.433 47 L HA 0.370 4.710 4.340 -0.000 0.000 0.200 47 L C 0.282 177.145 176.870 -0.012 0.000 1.059 47 L CA 0.162 54.934 54.840 -0.113 0.000 0.835 47 L CB 0.138 42.089 42.059 -0.181 0.000 1.076 47 L HN 0.506 nan 8.230 nan 0.000 0.481 48 I N -0.256 120.352 120.570 0.064 0.000 2.571 48 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 48 I C -1.312 174.901 176.117 0.159 0.000 1.115 48 I CA -0.832 60.529 61.300 0.102 0.000 1.045 48 I CB 2.222 40.313 38.000 0.150 0.000 1.238 48 I HN -0.023 nan 8.210 nan 0.000 0.424 49 Y N 3.068 123.407 120.300 0.065 0.000 2.621 49 Y HA 0.683 5.233 4.550 -0.000 0.000 0.334 49 Y C 0.361 176.358 175.900 0.161 0.000 1.074 49 Y CA -1.957 56.215 58.100 0.120 0.000 1.149 49 Y CB 0.592 39.023 38.460 -0.048 0.000 1.302 49 Y HN 0.480 nan 8.280 nan 0.000 0.501 50 R N 2.013 122.749 120.500 0.393 0.000 2.879 50 R HA -0.262 4.078 4.340 -0.000 0.000 0.241 50 R C 0.739 176.998 176.300 -0.069 0.000 0.845 50 R CA 1.025 57.168 56.100 0.072 0.000 0.599 50 R CB -1.531 28.789 30.300 0.033 0.000 1.213 50 R HN 0.950 nan 8.270 nan 0.000 0.510 51 S N -1.711 113.969 115.700 -0.033 0.000 1.706 51 S HA -0.326 4.144 4.470 -0.000 0.000 0.229 51 S C 0.845 175.522 174.600 0.129 0.000 0.861 51 S CA 2.264 60.517 58.200 0.089 0.000 1.488 51 S CB -0.803 62.484 63.200 0.146 0.000 1.943 51 S HN 0.938 nan 8.310 nan 0.000 0.533 52 S N 0.111 115.811 115.700 -0.001 0.000 2.952 52 S HA 0.465 4.935 4.470 -0.000 0.000 0.251 52 S C -0.614 173.914 174.600 -0.120 0.000 1.021 52 S CA -0.495 57.694 58.200 -0.018 0.000 1.067 52 S CB 0.293 63.492 63.200 -0.002 0.000 1.002 52 S HN 0.477 nan 8.310 nan 0.000 0.574 53 N N 2.302 120.824 118.700 -0.297 0.000 2.501 53 N HA 0.470 5.210 4.740 -0.000 0.000 0.245 53 N C -1.021 174.278 175.510 -0.352 0.000 0.974 53 N CA -0.449 52.315 53.050 -0.477 0.000 0.941 53 N CB 1.349 39.178 38.487 -1.097 0.000 1.122 53 N HN 0.352 nan 8.380 nan 0.000 0.507 54 L N 3.281 124.438 121.223 -0.111 0.000 2.455 54 L HA 0.244 4.584 4.340 -0.000 0.000 0.272 54 L C 0.046 176.968 176.870 0.087 0.000 1.174 54 L CA -0.185 54.658 54.840 0.005 0.000 0.869 54 L CB 0.229 42.308 42.059 0.034 0.000 1.130 54 L HN 0.415 nan 8.230 nan 0.000 0.474 55 I N 3.438 124.090 120.570 0.136 0.000 2.892 55 I HA -0.060 4.110 4.170 -0.000 0.000 0.287 55 I C 0.688 176.861 176.117 0.094 0.000 1.205 55 I CA 0.240 61.639 61.300 0.165 0.000 1.409 55 I CB 0.738 38.795 38.000 0.095 0.000 1.367 55 I HN 0.708 nan 8.210 nan 0.000 0.597 56 S N 4.852 120.604 115.700 0.087 0.000 2.589 56 S HA 0.278 4.748 4.470 -0.000 0.000 0.306 56 S C 1.095 175.718 174.600 0.039 0.000 1.221 56 S CA 0.261 58.495 58.200 0.056 0.000 1.159 56 S CB -0.004 63.221 63.200 0.042 0.000 0.990 56 S HN 1.067 nan 8.310 nan 0.000 0.514 57 G N 2.358 111.182 108.800 0.040 0.000 2.201 57 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.212 57 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.212 57 G C 0.032 174.955 174.900 0.039 0.000 0.994 57 G CA -0.636 44.486 45.100 0.036 0.000 0.644 57 G HN 0.589 nan 8.290 nan 0.000 0.508 58 I N 3.245 123.837 120.570 0.036 0.000 2.471 58 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 58 I C -1.535 174.656 176.117 0.122 0.000 1.079 58 I CA -2.739 58.577 61.300 0.027 0.000 1.398 58 I CB 0.372 38.347 38.000 -0.041 0.000 1.403 58 I HN -0.008 nan 8.210 nan 0.000 0.530 59 P HA -0.004 nan 4.420 nan 0.000 0.266 59 P C 0.595 178.068 177.300 0.288 0.000 1.215 59 P CA -0.081 63.150 63.100 0.219 0.000 0.763 59 P CB 0.451 32.288 31.700 0.228 0.000 0.806 60 D N 5.751 126.241 120.400 0.151 0.000 2.311 60 D HA -0.252 4.388 4.640 -0.000 0.000 0.204 60 D C 1.217 177.564 176.300 0.078 0.000 1.000 60 D CA 1.320 55.386 54.000 0.110 0.000 0.910 60 D CB -0.220 40.613 40.800 0.054 0.000 0.900 60 D HN 0.545 nan 8.370 nan 0.000 0.463 61 R N -0.577 119.927 120.500 0.006 0.000 2.293 61 R HA -0.028 4.312 4.340 -0.000 0.000 0.219 61 R C 0.382 176.525 176.300 -0.261 0.000 1.091 61 R CA 0.268 56.273 56.100 -0.158 0.000 1.004 61 R CB -0.841 29.304 30.300 -0.259 0.000 0.865 61 R HN 0.035 nan 8.270 nan 0.000 0.469 62 F N 2.002 121.936 119.950 -0.026 0.000 2.438 62 F HA 0.237 4.764 4.527 -0.000 0.000 0.360 62 F C 0.166 175.928 175.800 -0.064 0.000 1.118 62 F CA -0.151 57.822 58.000 -0.045 0.000 1.164 62 F CB 1.181 40.178 39.000 -0.005 0.000 1.131 62 F HN -0.056 nan 8.300 nan 0.000 0.527 63 S N 1.670 117.391 115.700 0.035 0.000 2.578 63 S HA 0.850 5.320 4.470 -0.000 0.000 0.301 63 S C 0.100 174.669 174.600 -0.052 0.000 1.091 63 S CA -0.916 57.280 58.200 -0.006 0.000 1.032 63 S CB 1.884 65.061 63.200 -0.038 0.000 1.064 63 S HN 0.782 nan 8.310 nan 0.000 0.508 64 G N 0.523 109.312 108.800 -0.018 0.000 2.566 64 G HA2 0.640 4.600 3.960 -0.000 0.000 0.311 64 G HA3 0.640 4.600 3.960 -0.000 0.000 0.311 64 G C -0.994 173.951 174.900 0.075 0.000 1.322 64 G CA -0.408 44.697 45.100 0.008 0.000 0.969 64 G HN 0.599 nan 8.290 nan 0.000 0.490 65 S N -1.163 114.619 115.700 0.138 0.000 2.685 65 S HA 0.989 5.459 4.470 -0.000 0.000 0.282 65 S C 0.180 174.923 174.600 0.237 0.000 1.159 65 S CA 0.253 58.529 58.200 0.127 0.000 0.833 65 S CB 1.933 65.163 63.200 0.051 0.000 1.151 65 S HN 2.200 nan 8.310 nan 0.000 0.485 66 G N 0.718 109.566 108.800 0.078 0.000 2.408 66 G HA2 0.377 4.337 3.960 -0.000 0.000 0.682 66 G HA3 0.377 4.337 3.960 -0.000 0.000 0.682 66 G C -1.143 173.593 174.900 -0.273 0.000 1.303 66 G CA -0.210 44.785 45.100 -0.176 0.000 0.966 66 G HN 1.796 nan 8.290 nan 0.000 0.560 67 S N -1.275 113.989 115.700 -0.727 0.000 2.604 67 S HA 0.717 5.187 4.470 -0.000 0.000 0.296 67 S C 0.508 174.857 174.600 -0.418 0.000 1.097 67 S CA 0.379 58.367 58.200 -0.354 0.000 0.883 67 S CB 1.779 64.890 63.200 -0.149 0.000 1.081 67 S HN 2.073 nan 8.310 nan 0.000 0.448 68 R N 0.336 120.804 120.500 -0.052 0.000 1.396 68 R HA -0.281 4.059 4.340 -0.000 0.000 0.053 68 R C 1.134 177.495 176.300 0.103 0.000 0.951 68 R CA 2.519 58.652 56.100 0.055 0.000 1.960 68 R CB -2.320 27.974 30.300 -0.011 0.000 0.309 68 R HN 0.750 nan 8.270 nan 0.000 0.719 69 T N -1.029 113.472 114.554 -0.089 0.000 3.176 69 T HA 0.107 4.457 4.350 -0.000 0.000 0.259 69 T C -0.155 174.517 174.700 -0.047 0.000 0.978 69 T CA 0.022 62.148 62.100 0.042 0.000 1.050 69 T CB 0.545 69.420 68.868 0.011 0.000 1.136 69 T HN 0.189 nan 8.240 nan 0.000 0.465 70 D N 1.161 121.371 120.400 -0.316 0.000 2.225 70 D HA 0.515 5.155 4.640 -0.000 0.000 0.248 70 D C -1.263 174.681 176.300 -0.593 0.000 1.096 70 D CA 0.221 54.078 54.000 -0.238 0.000 0.863 70 D CB 1.121 41.827 40.800 -0.157 0.000 1.156 70 D HN 0.148 nan 8.370 nan 0.000 0.450 71 F N -0.079 119.950 119.950 0.132 0.000 2.626 71 F HA 0.380 4.907 4.527 -0.000 0.000 0.311 71 F C 0.321 176.340 175.800 0.365 0.000 1.088 71 F CA -0.612 57.531 58.000 0.237 0.000 0.949 71 F CB 2.410 41.567 39.000 0.262 0.000 1.322 71 F HN -0.035 nan 8.300 nan 0.000 0.461 72 T N 2.367 117.254 114.554 0.554 0.000 2.933 72 T HA 0.585 4.935 4.350 -0.000 0.000 0.305 72 T C -1.947 172.650 174.700 -0.172 0.000 1.092 72 T CA -0.483 61.747 62.100 0.216 0.000 1.008 72 T CB 1.977 70.892 68.868 0.078 0.000 1.102 72 T HN 0.491 nan 8.240 nan 0.000 0.469 73 L N 2.573 123.395 121.223 -0.668 0.000 2.346 73 L HA 0.823 5.163 4.340 -0.000 0.000 0.276 73 L C -0.756 175.870 176.870 -0.407 0.000 1.006 73 L CA 0.115 54.445 54.840 -0.850 0.000 0.817 73 L CB 1.969 43.126 42.059 -1.504 0.000 1.272 73 L HN 0.639 nan 8.230 nan 0.000 0.421 74 T N 6.304 120.702 114.554 -0.259 0.000 2.906 74 T HA 0.561 4.911 4.350 -0.000 0.000 0.302 74 T C -0.340 174.236 174.700 -0.208 0.000 1.002 74 T CA -0.083 61.897 62.100 -0.199 0.000 0.988 74 T CB 0.464 69.246 68.868 -0.143 0.000 0.972 74 T HN 0.400 nan 8.240 nan 0.000 0.447 75 I N 3.963 124.375 120.570 -0.263 0.000 2.395 75 I HA 0.514 4.684 4.170 -0.000 0.000 0.289 75 I C 0.310 176.233 176.117 -0.324 0.000 1.023 75 I CA -0.243 60.806 61.300 -0.418 0.000 1.350 75 I CB 0.910 38.667 38.000 -0.404 0.000 1.409 75 I HN 0.572 nan 8.210 nan 0.000 0.507 76 N N 6.768 125.266 118.700 -0.337 0.000 2.777 76 N HA 0.300 5.040 4.740 -0.000 0.000 0.260 76 N C -2.957 172.437 175.510 -0.192 0.000 1.113 76 N CA -1.107 51.813 53.050 -0.216 0.000 0.996 76 N CB 1.903 40.296 38.487 -0.157 0.000 1.584 76 N HN 0.189 nan 8.380 nan 0.000 0.573 77 P HA 0.082 nan 4.420 nan 0.000 0.271 77 P C -0.342 176.862 177.300 -0.159 0.000 1.220 77 P CA -0.215 62.805 63.100 -0.135 0.000 0.768 77 P CB 0.975 32.620 31.700 -0.091 0.000 0.848 78 V N 4.480 124.311 119.914 -0.139 0.000 2.540 78 V HA -0.016 4.104 4.120 -0.000 0.000 0.297 78 V C 1.059 177.110 176.094 -0.071 0.000 1.024 78 V CA 0.720 62.949 62.300 -0.118 0.000 1.105 78 V CB -0.301 31.469 31.823 -0.088 0.000 0.938 78 V HN 0.579 nan 8.190 nan 0.000 0.482 79 E N 3.085 123.258 120.200 -0.045 0.000 2.281 79 E HA 0.575 4.925 4.350 -0.000 0.000 0.257 79 E C 1.152 177.761 176.600 0.015 0.000 0.971 79 E CA -0.214 56.178 56.400 -0.015 0.000 0.839 79 E CB 1.540 31.239 29.700 -0.001 0.000 1.238 79 E HN 0.504 nan 8.360 nan 0.000 0.412 80 A N 0.983 123.811 122.820 0.014 0.000 1.903 80 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 80 A C 1.790 179.402 177.584 0.046 0.000 1.191 80 A CA 2.804 54.852 52.037 0.020 0.000 0.638 80 A CB -0.831 18.175 19.000 0.010 0.000 0.823 80 A HN 0.793 nan 8.150 nan 0.000 0.451 81 D N -0.353 120.084 120.400 0.062 0.000 2.116 81 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 81 D C 1.063 177.447 176.300 0.141 0.000 0.998 81 D CA 1.648 55.704 54.000 0.092 0.000 0.836 81 D CB -0.232 40.630 40.800 0.104 0.000 0.951 81 D HN 0.416 nan 8.370 nan 0.000 0.449 82 D N -0.003 120.503 120.400 0.177 0.000 2.354 82 D HA -0.095 4.545 4.640 -0.000 0.000 0.216 82 D C 0.533 177.014 176.300 0.302 0.000 0.970 82 D CA 0.183 54.362 54.000 0.299 0.000 0.905 82 D CB -0.402 40.542 40.800 0.241 0.000 0.903 82 D HN 0.166 nan 8.370 nan 0.000 0.508 83 V N -0.034 119.991 119.914 0.186 0.000 2.450 83 V HA 0.406 4.526 4.120 -0.000 0.000 0.281 83 V C 0.034 176.238 176.094 0.183 0.000 1.019 83 V CA 0.459 62.869 62.300 0.184 0.000 1.062 83 V CB -0.214 31.676 31.823 0.111 0.000 0.979 83 V HN 0.279 nan 8.190 nan 0.000 0.477 84 A N 4.913 127.879 122.820 0.244 0.000 2.428 84 A HA 0.695 5.015 4.320 -0.000 0.000 0.304 84 A C -0.366 177.319 177.584 0.168 0.000 1.085 84 A CA -0.240 51.877 52.037 0.132 0.000 0.605 84 A CB 0.945 19.943 19.000 -0.003 0.000 1.393 84 A HN 0.722 nan 8.150 nan 0.000 0.541 85 T N 0.682 115.222 114.554 -0.023 0.000 2.823 85 T HA 0.646 4.996 4.350 -0.000 0.000 0.279 85 T C -1.488 173.050 174.700 -0.269 0.000 0.998 85 T CA 0.172 62.242 62.100 -0.050 0.000 0.994 85 T CB 0.622 69.390 68.868 -0.167 0.000 0.960 85 T HN 0.368 nan 8.240 nan 0.000 0.448 86 Y N 1.681 121.892 120.300 -0.148 0.000 2.335 86 Y HA 0.545 5.095 4.550 -0.000 0.000 0.338 86 Y C -0.546 175.325 175.900 -0.048 0.000 0.977 86 Y CA -0.913 57.203 58.100 0.027 0.000 1.114 86 Y CB 1.007 39.544 38.460 0.128 0.000 1.182 86 Y HN 0.580 nan 8.280 nan 0.000 0.463 87 Y N 1.541 122.105 120.300 0.439 0.000 2.509 87 Y HA 0.633 5.183 4.550 -0.000 0.000 0.341 87 Y C -0.135 176.025 175.900 0.435 0.000 1.038 87 Y CA -1.460 56.882 58.100 0.403 0.000 1.089 87 Y CB 1.670 40.339 38.460 0.349 0.000 1.241 87 Y HN 0.683 nan 8.280 nan 0.000 0.468 88 c N 1.266 120.076 118.600 0.349 0.000 2.498 88 c HA 0.805 5.375 4.570 -0.000 0.000 0.316 88 c C -1.001 172.998 174.090 -0.152 0.000 1.209 88 c CA -0.784 55.433 56.329 -0.186 0.000 1.518 88 c CB 1.081 43.120 42.510 -0.785 0.000 2.147 88 c HN 0.908 nan 8.230 nan 0.000 0.483 89 Q N 2.436 122.056 119.800 -0.300 0.000 2.305 89 Q HA 0.550 4.889 4.340 -0.000 0.000 0.271 89 Q C -1.164 174.553 176.000 -0.470 0.000 1.046 89 Q CA -0.131 55.377 55.803 -0.491 0.000 0.798 89 Q CB 2.133 30.389 28.738 -0.804 0.000 1.286 89 Q HN 0.926 nan 8.270 nan 0.000 0.435 90 Q N 1.331 120.880 119.800 -0.419 0.000 2.235 90 Q HA 0.486 4.826 4.340 -0.000 0.000 0.250 90 Q C -0.530 175.328 176.000 -0.237 0.000 0.909 90 Q CA -0.165 55.432 55.803 -0.345 0.000 0.910 90 Q CB 1.784 30.377 28.738 -0.243 0.000 1.223 90 Q HN 0.555 nan 8.270 nan 0.000 0.432 91 S N 0.986 116.594 115.700 -0.152 0.000 3.025 91 S HA 0.173 4.643 4.470 -0.000 0.000 0.251 91 S C -0.009 174.450 174.600 -0.237 0.000 0.954 91 S CA -0.424 57.717 58.200 -0.098 0.000 1.092 91 S CB -0.483 62.778 63.200 0.101 0.000 1.079 91 S HN 0.772 nan 8.310 nan 0.000 0.543 92 N N 1.910 120.495 118.700 -0.190 0.000 2.373 92 N HA 0.081 4.821 4.740 -0.000 0.000 0.181 92 N C -0.164 175.235 175.510 -0.185 0.000 1.082 92 N CA 0.521 53.421 53.050 -0.250 0.000 0.885 92 N CB 0.457 38.958 38.487 0.023 0.000 0.977 92 N HN 0.735 nan 8.380 nan 0.000 0.462 93 E N 1.221 121.340 120.200 -0.136 0.000 2.349 93 E HA 0.023 4.373 4.350 -0.000 0.000 0.290 93 E C -1.636 174.916 176.600 -0.080 0.000 0.901 93 E CA -0.713 55.631 56.400 -0.094 0.000 0.800 93 E CB 1.080 30.746 29.700 -0.056 0.000 1.303 93 E HN 0.236 nan 8.360 nan 0.000 0.397 94 D N 4.660 125.015 120.400 -0.074 0.000 2.382 94 D HA 0.190 4.830 4.640 -0.000 0.000 0.245 94 D C -1.967 174.311 176.300 -0.037 0.000 1.120 94 D CA -1.052 52.916 54.000 -0.054 0.000 0.890 94 D CB 0.874 41.645 40.800 -0.049 0.000 1.201 94 D HN 0.135 nan 8.370 nan 0.000 0.433 95 P HA 0.159 nan 4.420 nan 0.000 0.271 95 P C -0.018 177.264 177.300 -0.031 0.000 1.218 95 P CA -0.413 62.675 63.100 -0.020 0.000 0.780 95 P CB 0.662 32.359 31.700 -0.005 0.000 0.901 96 L N 2.244 123.449 121.223 -0.031 0.000 2.410 96 L HA 0.275 4.615 4.340 -0.000 0.000 0.273 96 L C 1.074 177.923 176.870 -0.034 0.000 1.152 96 L CA 0.079 54.879 54.840 -0.066 0.000 0.855 96 L CB 0.111 42.129 42.059 -0.069 0.000 1.129 96 L HN 0.512 nan 8.230 nan 0.000 0.463 97 T N -0.860 113.635 114.554 -0.098 0.000 2.924 97 T HA 0.709 5.059 4.350 -0.000 0.000 0.291 97 T C -0.683 173.933 174.700 -0.141 0.000 1.045 97 T CA -0.679 61.412 62.100 -0.015 0.000 1.015 97 T CB 1.866 70.727 68.868 -0.012 0.000 1.103 97 T HN 0.158 nan 8.240 nan 0.000 0.496 98 F N -0.039 119.885 119.950 -0.043 0.000 2.546 98 F HA 0.680 5.207 4.527 -0.000 0.000 0.320 98 F C 1.051 176.866 175.800 0.024 0.000 1.076 98 F CA -0.661 57.322 58.000 -0.028 0.000 0.928 98 F CB 2.001 40.948 39.000 -0.087 0.000 1.189 98 F HN 1.024 nan 8.300 nan 0.000 0.465 99 G N 0.319 109.267 108.800 0.248 0.000 2.569 99 G HA2 0.401 4.361 3.960 -0.000 0.000 0.249 99 G HA3 0.401 4.361 3.960 -0.000 0.000 0.249 99 G C 0.628 175.716 174.900 0.314 0.000 1.216 99 G CA -0.045 45.182 45.100 0.211 0.000 0.845 99 G HN 0.919 nan 8.290 nan 0.000 0.568 100 A N -0.149 122.802 122.820 0.218 0.000 2.119 100 A HA 0.513 4.833 4.320 -0.000 0.000 0.217 100 A C 1.484 179.189 177.584 0.202 0.000 1.153 100 A CA 1.520 53.678 52.037 0.201 0.000 0.692 100 A CB -0.748 18.324 19.000 0.119 0.000 0.799 100 A HN 2.540 nan 8.150 nan 0.000 0.458 101 G N -2.964 105.910 108.800 0.123 0.000 2.576 101 G HA2 0.269 4.229 3.960 -0.000 0.000 0.686 101 G HA3 0.269 4.229 3.960 -0.000 0.000 0.686 101 G C -0.649 174.223 174.900 -0.046 0.000 1.242 101 G CA -0.373 44.621 45.100 -0.177 0.000 0.819 101 G HN 0.653 nan 8.290 nan 0.000 0.655 102 T N 1.819 116.349 114.554 -0.040 0.000 3.011 102 T HA 0.592 4.942 4.350 -0.000 0.000 0.303 102 T C -0.118 174.626 174.700 0.074 0.000 0.997 102 T CA -0.746 61.382 62.100 0.048 0.000 1.007 102 T CB 1.340 70.266 68.868 0.097 0.000 1.017 102 T HN 0.816 nan 8.240 nan 0.000 0.443 103 K N 3.196 123.629 120.400 0.055 0.000 2.265 103 K HA 0.667 4.987 4.320 -0.000 0.000 0.267 103 K C -0.835 175.823 176.600 0.097 0.000 0.994 103 K CA -0.907 55.435 56.287 0.093 0.000 0.860 103 K CB 1.933 34.465 32.500 0.054 0.000 1.099 103 K HN 0.413 nan 8.250 nan 0.000 0.448 104 L N 3.168 124.477 121.223 0.143 0.000 2.275 104 L HA 0.245 4.585 4.340 -0.000 0.000 0.288 104 L C -0.743 176.205 176.870 0.130 0.000 1.046 104 L CA -0.004 54.892 54.840 0.093 0.000 0.805 104 L CB 0.848 42.935 42.059 0.047 0.000 1.193 104 L HN 0.858 nan 8.230 nan 0.000 0.426 105 E N 4.696 124.971 120.200 0.125 0.000 2.266 105 E HA 0.452 4.802 4.350 -0.000 0.000 0.268 105 E C -0.912 175.764 176.600 0.127 0.000 0.879 105 E CA -0.900 55.596 56.400 0.161 0.000 0.762 105 E CB 2.165 32.020 29.700 0.257 0.000 1.199 105 E HN 0.509 nan 8.360 nan 0.000 0.422 106 I N 2.264 122.885 120.570 0.085 0.000 2.588 106 I HA 0.058 4.228 4.170 -0.000 0.000 0.283 106 I C 0.541 176.659 176.117 0.002 0.000 1.119 106 I CA 0.056 61.369 61.300 0.022 0.000 1.419 106 I CB 0.695 38.683 38.000 -0.021 0.000 1.394 106 I HN 0.510 nan 8.210 nan 0.000 0.562 107 K N 6.042 126.422 120.400 -0.034 0.000 2.098 107 K HA 0.594 4.913 4.320 -0.000 0.000 0.261 107 K C -0.585 175.835 176.600 -0.301 0.000 0.987 107 K CA -0.517 55.710 56.287 -0.100 0.000 0.916 107 K CB 1.171 33.684 32.500 0.022 0.000 1.039 107 K HN 0.655 nan 8.250 nan 0.000 0.455 108 R N 0.461 120.607 120.500 -0.590 0.000 2.902 108 R HA 0.531 4.871 4.340 -0.000 0.000 0.264 108 R C -1.519 174.597 176.300 -0.307 0.000 1.059 108 R CA -0.898 54.935 56.100 -0.446 0.000 0.935 108 R CB 0.128 30.135 30.300 -0.488 0.000 1.325 108 R HN 0.489 nan 8.270 nan 0.000 0.438 109 A N 0.697 123.435 122.820 -0.136 0.000 2.445 109 A HA 0.272 4.592 4.320 -0.000 0.000 0.242 109 A C -0.700 176.980 177.584 0.161 0.000 1.075 109 A CA -0.040 52.009 52.037 0.019 0.000 0.777 109 A CB -0.307 18.707 19.000 0.024 0.000 1.013 109 A HN 0.599 nan 8.150 nan 0.000 0.493 110 D N 0.501 121.038 120.400 0.230 0.000 2.455 110 D HA 0.449 5.089 4.640 -0.000 0.000 0.241 110 D C 0.189 176.645 176.300 0.260 0.000 1.138 110 D CA 1.515 55.700 54.000 0.307 0.000 0.877 110 D CB 0.855 41.777 40.800 0.203 0.000 1.187 110 D HN 0.770 nan 8.370 nan 0.000 0.451 111 A N 1.113 124.139 122.820 0.342 0.000 2.475 111 A HA 0.784 5.104 4.320 -0.000 0.000 0.301 111 A C -0.839 176.939 177.584 0.324 0.000 1.059 111 A CA -0.674 51.522 52.037 0.266 0.000 0.710 111 A CB 1.682 20.818 19.000 0.227 0.000 1.288 111 A HN 0.548 nan 8.150 nan 0.000 0.408 112 A N 2.277 125.229 122.820 0.220 0.000 2.306 112 A HA 0.862 5.182 4.320 -0.000 0.000 0.330 112 A C -2.579 175.026 177.584 0.036 0.000 1.146 112 A CA -1.946 50.190 52.037 0.164 0.000 0.827 112 A CB 0.261 19.349 19.000 0.146 0.000 1.178 112 A HN 0.607 nan 8.150 nan 0.000 0.490 113 P HA 0.033 nan 4.420 nan 0.000 0.259 113 P C -0.218 177.067 177.300 -0.025 0.000 1.211 113 P CA 0.415 63.420 63.100 -0.158 0.000 0.810 113 P CB -0.363 31.000 31.700 -0.561 0.000 0.815 114 T N 3.907 118.495 114.554 0.055 0.000 2.708 114 T HA 0.073 4.423 4.350 -0.000 0.000 0.271 114 T C 0.749 175.476 174.700 0.046 0.000 0.985 114 T CA 0.149 62.279 62.100 0.049 0.000 1.229 114 T CB -0.377 68.536 68.868 0.075 0.000 0.934 114 T HN 0.130 nan 8.240 nan 0.000 0.522 115 V N 4.525 124.441 119.914 0.003 0.000 2.498 115 V HA 0.385 4.505 4.120 -0.000 0.000 0.279 115 V C 0.416 176.516 176.094 0.010 0.000 1.048 115 V CA -0.368 61.928 62.300 -0.006 0.000 0.967 115 V CB 1.463 33.243 31.823 -0.072 0.000 0.988 115 V HN 0.900 nan 8.190 nan 0.000 0.473 116 S N 5.035 120.764 115.700 0.047 0.000 2.536 116 S HA 0.725 5.195 4.470 -0.000 0.000 0.287 116 S C -0.621 173.886 174.600 -0.155 0.000 1.101 116 S CA -0.469 57.691 58.200 -0.067 0.000 0.950 116 S CB 2.107 65.320 63.200 0.022 0.000 1.056 116 S HN 0.671 nan 8.310 nan 0.000 0.481 117 I N 1.927 122.289 120.570 -0.347 0.000 2.646 117 I HA 0.727 4.897 4.170 -0.000 0.000 0.299 117 I C -2.014 173.833 176.117 -0.451 0.000 1.036 117 I CA -1.146 60.066 61.300 -0.147 0.000 1.074 117 I CB 1.315 39.367 38.000 0.086 0.000 1.258 117 I HN 0.621 nan 8.210 nan 0.000 0.430 118 F N 6.751 126.709 119.950 0.012 0.000 2.573 118 F HA 0.490 5.017 4.527 -0.000 0.000 0.316 118 F C -2.288 173.404 175.800 -0.179 0.000 1.148 118 F CA -1.731 56.194 58.000 -0.125 0.000 0.940 118 F CB 1.734 40.656 39.000 -0.130 0.000 1.214 118 F HN 0.237 nan 8.300 nan 0.000 0.448 119 P HA 0.203 nan 4.420 nan 0.000 0.272 119 P C -2.676 174.511 177.300 -0.189 0.000 1.240 119 P CA -1.411 61.454 63.100 -0.393 0.000 0.791 119 P CB 0.158 31.345 31.700 -0.856 0.000 0.978 120 P HA -0.018 nan 4.420 nan 0.000 0.264 120 P C 0.422 177.613 177.300 -0.181 0.000 1.183 120 P CA 0.496 63.434 63.100 -0.270 0.000 0.763 120 P CB 0.045 31.454 31.700 -0.484 0.000 0.807 121 S N 1.397 117.015 115.700 -0.136 0.000 2.589 121 S HA 0.067 4.537 4.470 -0.000 0.000 0.265 121 S C 1.251 175.796 174.600 -0.093 0.000 1.342 121 S CA -0.090 58.054 58.200 -0.094 0.000 1.005 121 S CB 0.306 63.459 63.200 -0.078 0.000 0.909 121 S HN 0.360 nan 8.310 nan 0.000 0.555 122 S N 1.093 116.756 115.700 -0.061 0.000 2.382 122 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 122 S C 1.755 176.325 174.600 -0.048 0.000 1.027 122 S CA 1.379 59.552 58.200 -0.046 0.000 0.991 122 S CB -0.562 62.622 63.200 -0.027 0.000 0.823 122 S HN 0.820 nan 8.310 nan 0.000 0.469 123 E N 1.368 121.538 120.200 -0.049 0.000 2.051 123 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 123 E C 2.287 178.856 176.600 -0.053 0.000 0.991 123 E CA 1.054 57.428 56.400 -0.044 0.000 0.799 123 E CB -0.240 29.436 29.700 -0.041 0.000 0.748 123 E HN 0.545 nan 8.360 nan 0.000 0.449 124 Q N 0.791 120.548 119.800 -0.073 0.000 2.061 124 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 124 Q C 2.289 178.238 176.000 -0.085 0.000 0.984 124 Q CA 1.153 56.905 55.803 -0.085 0.000 0.846 124 Q CB -0.021 28.647 28.738 -0.117 0.000 0.902 124 Q HN 0.247 nan 8.270 nan 0.000 0.421 125 L N -0.421 120.744 121.223 -0.096 0.000 2.141 125 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 125 L C 2.439 179.285 176.870 -0.040 0.000 1.094 125 L CA 1.277 56.069 54.840 -0.081 0.000 0.763 125 L CB -0.446 41.566 42.059 -0.078 0.000 0.908 125 L HN 0.233 nan 8.230 nan 0.000 0.437 126 T N -1.410 113.123 114.554 -0.034 0.000 2.708 126 T HA -0.220 4.130 4.350 -0.000 0.000 0.266 126 T C 2.050 176.737 174.700 -0.020 0.000 1.037 126 T CA 1.766 63.855 62.100 -0.020 0.000 1.146 126 T CB -0.221 68.636 68.868 -0.019 0.000 0.865 126 T HN 0.306 nan 8.240 nan 0.000 0.435 127 S N -0.120 115.563 115.700 -0.028 0.000 2.537 127 S HA 0.089 4.559 4.470 -0.000 0.000 0.240 127 S C 1.660 176.246 174.600 -0.024 0.000 0.981 127 S CA 1.264 59.448 58.200 -0.026 0.000 0.948 127 S CB -0.759 62.421 63.200 -0.033 0.000 0.759 127 S HN 0.831 nan 8.310 nan 0.000 0.531 128 G N -0.887 107.899 108.800 -0.024 0.000 2.141 128 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.231 128 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.231 128 G C 0.267 175.153 174.900 -0.024 0.000 0.984 128 G CA -0.040 45.051 45.100 -0.016 0.000 0.660 128 G HN 1.064 nan 8.290 nan 0.000 0.525 129 G N -1.220 107.551 108.800 -0.050 0.000 2.630 129 G HA2 0.932 4.892 3.960 -0.000 0.000 0.296 129 G HA3 0.932 4.892 3.960 -0.000 0.000 0.296 129 G C -0.595 174.232 174.900 -0.122 0.000 1.285 129 G CA -0.094 44.968 45.100 -0.065 0.000 0.958 129 G HN 1.660 nan 8.290 nan 0.000 0.479 130 A N 0.253 122.980 122.820 -0.155 0.000 2.385 130 A HA 0.746 5.066 4.320 -0.000 0.000 0.290 130 A C -0.337 177.096 177.584 -0.253 0.000 1.094 130 A CA -0.445 51.409 52.037 -0.305 0.000 0.729 130 A CB 1.324 20.076 19.000 -0.414 0.000 1.194 130 A HN 0.757 nan 8.150 nan 0.000 0.442 131 S N 0.812 116.366 115.700 -0.243 0.000 2.472 131 S HA 0.657 5.127 4.470 -0.000 0.000 0.303 131 S C -0.234 174.235 174.600 -0.218 0.000 1.099 131 S CA -0.535 57.538 58.200 -0.212 0.000 1.077 131 S CB 1.611 64.714 63.200 -0.162 0.000 1.031 131 S HN 0.641 nan 8.310 nan 0.000 0.487 132 V N 3.267 123.041 119.914 -0.233 0.000 2.459 132 V HA 0.596 4.716 4.120 -0.000 0.000 0.295 132 V C -0.364 175.708 176.094 -0.037 0.000 1.029 132 V CA -0.606 61.642 62.300 -0.087 0.000 0.874 132 V CB 1.639 33.417 31.823 -0.075 0.000 0.985 132 V HN 0.667 nan 8.190 nan 0.000 0.438 133 V N 3.260 123.260 119.914 0.144 0.000 2.735 133 V HA 0.547 4.667 4.120 -0.000 0.000 0.310 133 V C -0.574 175.644 176.094 0.206 0.000 1.061 133 V CA -0.508 61.837 62.300 0.075 0.000 0.913 133 V CB 2.094 33.787 31.823 -0.217 0.000 1.005 133 V HN 1.020 nan 8.190 nan 0.000 0.428 134 c N 5.279 123.972 118.600 0.154 0.000 2.482 134 c HA 0.774 5.344 4.570 -0.000 0.000 0.317 134 c C -1.249 172.807 174.090 -0.056 0.000 1.197 134 c CA -0.600 55.746 56.329 0.027 0.000 1.432 134 c CB 0.379 42.844 42.510 -0.075 0.000 2.062 134 c HN 0.665 nan 8.230 nan 0.000 0.471 135 F N 6.473 126.531 119.950 0.180 0.000 2.426 135 F HA 0.608 5.135 4.527 -0.000 0.000 0.348 135 F C -0.083 175.759 175.800 0.071 0.000 1.124 135 F CA -1.111 56.964 58.000 0.125 0.000 1.008 135 F CB 1.361 40.463 39.000 0.170 0.000 1.139 135 F HN 0.215 nan 8.300 nan 0.000 0.452 136 L N 4.139 125.495 121.223 0.223 0.000 2.280 136 L HA 0.439 4.779 4.340 -0.000 0.000 0.287 136 L C -0.401 176.625 176.870 0.261 0.000 1.023 136 L CA -0.309 54.588 54.840 0.095 0.000 0.819 136 L CB 0.833 42.828 42.059 -0.106 0.000 1.212 136 L HN 0.655 nan 8.230 nan 0.000 0.420 137 N N 2.762 121.609 118.700 0.245 0.000 2.240 137 N HA 0.344 5.084 4.740 -0.000 0.000 0.302 137 N C -0.692 175.015 175.510 0.328 0.000 1.106 137 N CA -0.889 52.343 53.050 0.304 0.000 0.778 137 N CB 1.432 40.021 38.487 0.170 0.000 1.431 137 N HN 0.499 nan 8.380 nan 0.000 0.479 138 N N 0.690 119.555 118.700 0.274 0.000 2.648 138 N HA -0.195 4.545 4.740 -0.000 0.000 0.265 138 N C -1.775 173.900 175.510 0.274 0.000 1.100 138 N CA 0.726 53.876 53.050 0.166 0.000 0.715 138 N CB -1.178 37.374 38.487 0.108 0.000 0.881 138 N HN 0.384 nan 8.380 nan 0.000 0.548 139 F N -1.450 118.555 119.950 0.091 0.000 2.588 139 F HA 0.812 5.339 4.527 -0.000 0.000 0.314 139 F C -0.594 175.369 175.800 0.272 0.000 1.069 139 F CA -1.397 56.654 58.000 0.085 0.000 0.931 139 F CB 1.270 40.170 39.000 -0.168 0.000 1.260 139 F HN 0.025 nan 8.300 nan 0.000 0.465 140 Y N 2.908 123.444 120.300 0.394 0.000 2.553 140 Y HA 0.652 5.202 4.550 -0.000 0.000 0.347 140 Y C -2.764 173.438 175.900 0.503 0.000 1.019 140 Y CA -2.615 55.705 58.100 0.367 0.000 1.032 140 Y CB 2.697 41.281 38.460 0.206 0.000 1.284 140 Y HN 0.524 nan 8.280 nan 0.000 0.466 141 P HA -0.004 nan 4.420 nan 0.000 0.272 141 P C -0.165 177.165 177.300 0.049 0.000 1.254 141 P CA 0.035 62.810 63.100 -0.542 0.000 0.795 141 P CB 0.993 32.429 31.700 -0.440 0.000 1.022 142 K N -0.320 119.960 120.400 -0.201 0.000 2.360 142 K HA -0.096 4.224 4.320 -0.000 0.000 0.201 142 K C 0.120 176.781 176.600 0.102 0.000 1.046 142 K CA 0.965 57.077 56.287 -0.291 0.000 0.940 142 K CB -0.123 31.944 32.500 -0.722 0.000 0.748 142 K HN 0.415 nan 8.250 nan 0.000 0.465 143 D N 1.012 121.496 120.400 0.139 0.000 2.347 143 D HA 0.181 4.821 4.640 -0.000 0.000 0.235 143 D C -0.552 175.920 176.300 0.285 0.000 1.149 143 D CA 0.129 54.215 54.000 0.144 0.000 0.850 143 D CB 1.105 41.921 40.800 0.026 0.000 1.061 143 D HN 0.163 nan 8.370 nan 0.000 0.487 144 I N 1.879 122.604 120.570 0.258 0.000 3.095 144 I HA 0.314 4.484 4.170 -0.000 0.000 0.310 144 I C -1.470 174.733 176.117 0.143 0.000 1.196 144 I CA -0.734 60.669 61.300 0.172 0.000 0.985 144 I CB 2.744 40.734 38.000 -0.017 0.000 1.250 144 I HN 0.161 nan 8.210 nan 0.000 0.446 145 N N 4.088 122.833 118.700 0.074 0.000 2.336 145 N HA 0.536 5.276 4.740 -0.000 0.000 0.290 145 N C -2.023 173.498 175.510 0.017 0.000 1.058 145 N CA -0.324 52.773 53.050 0.078 0.000 0.865 145 N CB 2.481 41.004 38.487 0.059 0.000 1.581 145 N HN 0.291 nan 8.380 nan 0.000 0.480 146 V N 1.822 121.749 119.914 0.021 0.000 2.815 146 V HA 0.607 4.727 4.120 -0.000 0.000 0.314 146 V C -0.198 175.876 176.094 -0.033 0.000 1.064 146 V CA -0.729 61.535 62.300 -0.060 0.000 0.952 146 V CB 1.911 33.688 31.823 -0.075 0.000 1.020 146 V HN 0.606 nan 8.190 nan 0.000 0.439 147 K N 1.555 121.886 120.400 -0.115 0.000 2.501 147 K HA 0.486 4.806 4.320 -0.000 0.000 0.252 147 K C -2.208 174.318 176.600 -0.123 0.000 0.934 147 K CA -0.533 55.732 56.287 -0.037 0.000 0.797 147 K CB 2.061 34.541 32.500 -0.033 0.000 1.270 147 K HN 0.684 nan 8.250 nan 0.000 0.431 148 W N 3.000 124.296 121.300 -0.006 0.000 2.478 148 W HA 0.434 5.094 4.660 -0.000 0.000 0.318 148 W C -0.384 176.117 176.519 -0.029 0.000 1.062 148 W CA -0.444 56.897 57.345 -0.008 0.000 1.210 148 W CB 1.606 31.073 29.460 0.011 0.000 1.325 148 W HN 0.234 nan 8.180 nan 0.000 0.496 149 K N 3.968 124.459 120.400 0.151 0.000 2.324 149 K HA 0.609 4.929 4.320 -0.000 0.000 0.253 149 K C -0.930 175.675 176.600 0.009 0.000 0.932 149 K CA -0.740 55.575 56.287 0.046 0.000 0.799 149 K CB 2.104 34.590 32.500 -0.024 0.000 1.154 149 K HN 0.337 nan 8.250 nan 0.000 0.425 150 I N 2.823 123.336 120.570 -0.096 0.000 2.362 150 I HA 0.104 4.274 4.170 -0.000 0.000 0.289 150 I C -0.592 175.344 176.117 -0.302 0.000 0.994 150 I CA -0.491 60.619 61.300 -0.318 0.000 1.158 150 I CB 1.580 39.347 38.000 -0.388 0.000 1.315 150 I HN 0.675 nan 8.210 nan 0.000 0.451 151 D N 5.687 125.904 120.400 -0.305 0.000 2.704 151 D HA -0.205 4.435 4.640 -0.000 0.000 0.232 151 D C 1.228 177.464 176.300 -0.108 0.000 1.183 151 D CA 1.655 55.555 54.000 -0.168 0.000 0.647 151 D CB -0.885 39.871 40.800 -0.074 0.000 1.013 151 D HN 1.108 nan 8.370 nan 0.000 0.415 152 G N -1.347 107.388 108.800 -0.109 0.000 2.196 152 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.268 152 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.268 152 G C 0.513 175.379 174.900 -0.057 0.000 0.975 152 G CA 0.708 45.764 45.100 -0.073 0.000 0.648 152 G HN 0.601 nan 8.290 nan 0.000 0.538 153 S N 0.325 115.986 115.700 -0.065 0.000 2.541 153 S HA 0.456 4.926 4.470 -0.000 0.000 0.283 153 S C 0.151 174.735 174.600 -0.025 0.000 1.196 153 S CA -0.570 57.604 58.200 -0.043 0.000 1.062 153 S CB 1.830 65.002 63.200 -0.045 0.000 1.009 153 S HN 0.364 nan 8.310 nan 0.000 0.502 154 E N 2.080 122.277 120.200 -0.005 0.000 2.238 154 E HA 0.019 4.369 4.350 -0.000 0.000 0.264 154 E C -0.179 176.438 176.600 0.029 0.000 1.136 154 E CA -0.196 56.218 56.400 0.023 0.000 0.929 154 E CB 0.302 30.014 29.700 0.019 0.000 1.010 154 E HN 0.275 nan 8.360 nan 0.000 0.440 155 R N 3.793 124.326 120.500 0.056 0.000 2.198 155 R HA 0.084 4.424 4.340 -0.000 0.000 0.339 155 R C -0.255 176.092 176.300 0.077 0.000 1.020 155 R CA -0.106 56.020 56.100 0.044 0.000 0.864 155 R CB 0.684 31.002 30.300 0.030 0.000 1.105 155 R HN 0.329 nan 8.270 nan 0.000 0.463 156 Q N 2.524 122.355 119.800 0.053 0.000 2.141 156 Q HA 0.200 4.540 4.340 -0.000 0.000 0.248 156 Q C -0.926 175.099 176.000 0.042 0.000 0.834 156 Q CA -0.188 55.656 55.803 0.069 0.000 1.096 156 Q CB 0.544 29.324 28.738 0.071 0.000 1.189 156 Q HN 0.642 nan 8.270 nan 0.000 0.471 157 N N -1.081 117.628 118.700 0.015 0.000 2.321 157 N HA 0.465 5.205 4.740 -0.000 0.000 0.299 157 N C 0.331 175.822 175.510 -0.031 0.000 1.048 157 N CA 0.532 53.583 53.050 0.001 0.000 0.836 157 N CB 1.243 39.731 38.487 0.002 0.000 1.269 157 N HN 0.156 nan 8.380 nan 0.000 0.486 158 G N 0.902 109.682 108.800 -0.033 0.000 2.149 158 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.235 158 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.235 158 G C -0.674 174.164 174.900 -0.102 0.000 1.018 158 G CA 0.195 45.258 45.100 -0.063 0.000 0.728 158 G HN 0.528 nan 8.290 nan 0.000 0.508 159 V N 1.183 121.059 119.914 -0.063 0.000 2.370 159 V HA 0.655 4.775 4.120 -0.000 0.000 0.283 159 V C 0.532 176.622 176.094 -0.007 0.000 1.023 159 V CA -0.597 61.663 62.300 -0.067 0.000 0.857 159 V CB 1.604 33.440 31.823 0.022 0.000 0.985 159 V HN 0.322 nan 8.190 nan 0.000 0.443 160 L N 5.530 126.746 121.223 -0.011 0.000 2.305 160 L HA 0.587 4.927 4.340 -0.000 0.000 0.284 160 L C -0.208 176.667 176.870 0.009 0.000 1.013 160 L CA -0.468 54.383 54.840 0.018 0.000 0.819 160 L CB 1.442 43.505 42.059 0.007 0.000 1.227 160 L HN 0.534 nan 8.230 nan 0.000 0.417 161 N N 1.571 120.274 118.700 0.004 0.000 2.456 161 N HA 0.541 5.281 4.740 -0.000 0.000 0.296 161 N C -0.888 174.474 175.510 -0.247 0.000 1.102 161 N CA -0.326 52.601 53.050 -0.205 0.000 0.924 161 N CB 2.206 40.556 38.487 -0.228 0.000 1.186 161 N HN 0.466 nan 8.380 nan 0.000 0.492 162 S N 0.765 116.155 115.700 -0.516 0.000 2.543 162 S HA 0.567 5.037 4.470 -0.000 0.000 0.271 162 S C -1.841 172.617 174.600 -0.238 0.000 1.148 162 S CA -0.742 57.387 58.200 -0.118 0.000 0.914 162 S CB 0.675 63.875 63.200 0.000 0.000 1.096 162 S HN 0.428 nan 8.310 nan 0.000 0.471 163 W N 2.779 124.143 121.300 0.107 0.000 2.761 163 W HA 0.393 5.052 4.660 -0.000 0.000 0.340 163 W C 0.450 177.030 176.519 0.102 0.000 1.072 163 W CA -0.933 56.482 57.345 0.118 0.000 1.215 163 W CB 1.804 31.322 29.460 0.098 0.000 1.420 163 W HN 0.759 nan 8.180 nan 0.000 0.519 164 T N -1.391 113.350 114.554 0.312 0.000 2.847 164 T HA 0.247 4.597 4.350 -0.000 0.000 0.279 164 T C -0.005 174.858 174.700 0.272 0.000 0.984 164 T CA -0.600 61.626 62.100 0.209 0.000 0.988 164 T CB 1.518 70.456 68.868 0.117 0.000 1.040 164 T HN 0.201 nan 8.240 nan 0.000 0.528 165 D N 0.051 120.558 120.400 0.179 0.000 2.466 165 D HA 0.153 4.793 4.640 -0.000 0.000 0.262 165 D C 0.152 176.485 176.300 0.054 0.000 1.177 165 D CA -0.548 53.572 54.000 0.200 0.000 1.035 165 D CB 0.529 41.402 40.800 0.122 0.000 1.105 165 D HN 0.687 nan 8.370 nan 0.000 0.551 166 Q N 0.834 120.614 119.800 -0.034 0.000 2.255 166 Q HA -0.027 4.313 4.340 -0.000 0.000 0.280 166 Q C -0.687 175.180 176.000 -0.222 0.000 1.068 166 Q CA -0.006 55.539 55.803 -0.430 0.000 0.911 166 Q CB 0.343 28.919 28.738 -0.272 0.000 1.157 166 Q HN 0.242 nan 8.270 nan 0.000 0.380 167 D N 1.817 122.062 120.400 -0.259 0.000 2.493 167 D HA -0.037 4.603 4.640 -0.000 0.000 0.240 167 D C 0.390 176.626 176.300 -0.107 0.000 1.142 167 D CA 0.427 54.340 54.000 -0.144 0.000 0.872 167 D CB 0.917 41.633 40.800 -0.139 0.000 1.173 167 D HN 0.552 nan 8.370 nan 0.000 0.467 168 S N 3.291 118.952 115.700 -0.065 0.000 2.383 168 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 168 S C 1.645 176.214 174.600 -0.051 0.000 1.026 168 S CA 0.579 58.750 58.200 -0.047 0.000 0.981 168 S CB -0.048 63.136 63.200 -0.027 0.000 0.818 168 S HN 0.480 nan 8.310 nan 0.000 0.472 169 K N 1.932 122.302 120.400 -0.051 0.000 1.975 169 K HA -0.072 4.248 4.320 -0.000 0.000 0.210 169 K C 1.448 178.015 176.600 -0.056 0.000 1.041 169 K CA 1.804 58.064 56.287 -0.045 0.000 0.942 169 K CB -0.873 31.605 32.500 -0.037 0.000 0.729 169 K HN 0.567 nan 8.250 nan 0.000 0.439 170 D N -0.760 119.601 120.400 -0.065 0.000 2.340 170 D HA 0.070 4.710 4.640 -0.000 0.000 0.217 170 D C -0.334 175.899 176.300 -0.112 0.000 1.081 170 D CA -0.068 53.888 54.000 -0.073 0.000 0.842 170 D CB 0.322 41.093 40.800 -0.049 0.000 0.934 170 D HN -0.085 nan 8.370 nan 0.000 0.511 171 S N -1.157 114.460 115.700 -0.139 0.000 3.581 171 S HA -0.212 4.258 4.470 -0.000 0.000 0.354 171 S C 0.338 174.803 174.600 -0.224 0.000 1.059 171 S CA 0.998 59.081 58.200 -0.194 0.000 1.060 171 S CB -2.174 60.911 63.200 -0.192 0.000 0.908 171 S HN 0.632 nan 8.310 nan 0.000 0.475 172 T N -0.417 114.000 114.554 -0.228 0.000 2.936 172 T HA 0.689 5.039 4.350 -0.000 0.000 0.282 172 T C -0.294 174.076 174.700 -0.550 0.000 1.003 172 T CA -0.357 61.616 62.100 -0.212 0.000 1.005 172 T CB 0.521 69.341 68.868 -0.080 0.000 1.097 172 T HN 0.207 nan 8.240 nan 0.000 0.532 173 Y N 0.188 120.295 120.300 -0.322 0.000 2.568 173 Y HA 0.650 5.200 4.550 -0.000 0.000 0.327 173 Y C 0.640 176.189 175.900 -0.585 0.000 1.163 173 Y CA -0.547 57.265 58.100 -0.480 0.000 1.219 173 Y CB 1.852 39.881 38.460 -0.718 0.000 1.308 173 Y HN 0.527 nan 8.280 nan 0.000 0.503 174 S N 1.525 117.174 115.700 -0.085 0.000 2.550 174 S HA 0.733 5.203 4.470 -0.000 0.000 0.270 174 S C -1.127 173.598 174.600 0.208 0.000 1.145 174 S CA -1.022 57.259 58.200 0.135 0.000 0.852 174 S CB 1.964 65.225 63.200 0.103 0.000 1.119 174 S HN 0.639 nan 8.310 nan 0.000 0.465 175 M N 0.176 119.917 119.600 0.235 0.000 2.704 175 M HA 0.874 5.354 4.480 -0.000 0.000 0.284 175 M C -1.249 175.064 176.300 0.020 0.000 1.275 175 M CA -0.564 54.682 55.300 -0.091 0.000 0.811 175 M CB 2.110 34.388 32.600 -0.537 0.000 1.741 175 M HN 0.560 nan 8.290 nan 0.000 0.458 176 S N 0.691 116.346 115.700 -0.075 0.000 2.541 176 S HA 0.749 5.219 4.470 -0.000 0.000 0.280 176 S C -1.561 173.020 174.600 -0.032 0.000 1.112 176 S CA -0.389 57.886 58.200 0.125 0.000 0.925 176 S CB 2.067 65.420 63.200 0.254 0.000 1.067 176 S HN 0.954 nan 8.310 nan 0.000 0.479 177 S N 2.489 118.226 115.700 0.063 0.000 2.571 177 S HA 0.747 5.217 4.470 -0.000 0.000 0.284 177 S C -1.285 173.436 174.600 0.202 0.000 1.128 177 S CA -0.324 57.954 58.200 0.130 0.000 0.970 177 S CB 1.609 64.951 63.200 0.236 0.000 1.039 177 S HN 0.779 nan 8.310 nan 0.000 0.485 178 T N 4.641 119.236 114.554 0.069 0.000 2.879 178 T HA 0.518 4.868 4.350 -0.000 0.000 0.290 178 T C -1.284 173.258 174.700 -0.263 0.000 0.993 178 T CA -0.434 61.624 62.100 -0.070 0.000 0.975 178 T CB 1.233 70.061 68.868 -0.067 0.000 0.981 178 T HN 0.587 nan 8.240 nan 0.000 0.439 179 L N 3.470 124.352 121.223 -0.568 0.000 2.307 179 L HA 0.750 5.090 4.340 -0.000 0.000 0.284 179 L C -0.468 176.167 176.870 -0.391 0.000 1.023 179 L CA 0.160 54.596 54.840 -0.672 0.000 0.810 179 L CB 1.500 42.801 42.059 -1.264 0.000 1.231 179 L HN 0.596 nan 8.230 nan 0.000 0.423 180 T N 6.344 120.751 114.554 -0.244 0.000 2.807 180 T HA 0.730 5.080 4.350 -0.000 0.000 0.279 180 T C -0.413 174.222 174.700 -0.108 0.000 0.993 180 T CA -0.316 61.688 62.100 -0.159 0.000 0.970 180 T CB 1.031 69.831 68.868 -0.113 0.000 0.950 180 T HN 0.509 nan 8.240 nan 0.000 0.441 181 L N 1.639 122.817 121.223 -0.075 0.000 2.303 181 L HA 0.690 5.029 4.340 -0.000 0.000 0.256 181 L C 0.844 177.717 176.870 0.005 0.000 1.034 181 L CA -1.308 53.528 54.840 -0.006 0.000 0.832 181 L CB 2.150 44.250 42.059 0.069 0.000 1.403 181 L HN 0.684 nan 8.230 nan 0.000 0.419 182 T N -3.498 111.080 114.554 0.041 0.000 2.788 182 T HA 0.182 4.532 4.350 -0.000 0.000 0.280 182 T C 0.831 175.572 174.700 0.069 0.000 0.984 182 T CA -0.523 61.597 62.100 0.034 0.000 0.972 182 T CB 1.134 70.025 68.868 0.039 0.000 1.039 182 T HN 0.589 nan 8.240 nan 0.000 0.530 183 K N 0.038 120.470 120.400 0.053 0.000 2.147 183 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 183 K C 1.481 178.175 176.600 0.157 0.000 1.049 183 K CA 1.544 57.887 56.287 0.093 0.000 0.936 183 K CB -0.341 32.193 32.500 0.056 0.000 0.722 183 K HN 0.611 nan 8.250 nan 0.000 0.446 184 D N 0.712 121.176 120.400 0.107 0.000 2.149 184 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 184 D C 1.672 178.044 176.300 0.121 0.000 0.972 184 D CA 1.016 55.074 54.000 0.096 0.000 0.835 184 D CB 0.120 40.956 40.800 0.060 0.000 0.966 184 D HN 0.421 nan 8.370 nan 0.000 0.476 185 E N 0.036 120.330 120.200 0.157 0.000 2.106 185 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 185 E C 2.046 178.843 176.600 0.328 0.000 0.984 185 E CA 0.516 57.049 56.400 0.222 0.000 0.806 185 E CB -0.333 29.505 29.700 0.230 0.000 0.750 185 E HN 0.340 nan 8.360 nan 0.000 0.458 186 Y N 2.503 122.922 120.300 0.199 0.000 2.165 186 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 186 Y C 1.808 177.858 175.900 0.251 0.000 1.155 186 Y CA 1.701 59.941 58.100 0.233 0.000 1.164 186 Y CB 0.085 38.581 38.460 0.060 0.000 0.978 186 Y HN -0.053 nan 8.280 nan 0.000 0.513 187 E N 0.422 120.672 120.200 0.082 0.000 2.482 187 E HA -0.088 4.261 4.350 -0.000 0.000 0.196 187 E C 0.852 177.394 176.600 -0.098 0.000 1.047 187 E CA 0.594 56.972 56.400 -0.037 0.000 0.869 187 E CB -0.102 29.639 29.700 0.067 0.000 0.836 187 E HN 0.638 nan 8.360 nan 0.000 0.520 188 R N 0.685 121.095 120.500 -0.150 0.000 2.831 188 R HA 0.232 4.572 4.340 -0.000 0.000 0.337 188 R C -0.152 175.707 176.300 -0.734 0.000 1.200 188 R CA -0.151 55.755 56.100 -0.322 0.000 1.088 188 R CB 0.058 30.197 30.300 -0.269 0.000 1.397 188 R HN -0.029 nan 8.270 nan 0.000 0.581 189 H N -0.354 118.657 119.070 -0.098 0.000 3.012 189 H HA 0.243 4.799 4.556 -0.000 0.000 0.367 189 H C -0.513 174.676 175.328 -0.232 0.000 1.211 189 H CA -0.960 54.968 56.048 -0.199 0.000 1.139 189 H CB 2.343 31.909 29.762 -0.327 0.000 1.838 189 H HN 0.102 nan 8.280 nan 0.000 0.550 190 N N -0.162 118.443 118.700 -0.159 0.000 2.545 190 N HA -0.034 4.705 4.740 -0.000 0.000 0.190 190 N C -0.115 175.286 175.510 -0.180 0.000 1.043 190 N CA 0.214 53.199 53.050 -0.108 0.000 0.879 190 N CB 0.698 39.145 38.487 -0.065 0.000 1.210 190 N HN 0.444 nan 8.380 nan 0.000 0.437 191 S N -0.263 115.220 115.700 -0.361 0.000 2.454 191 S HA 0.486 4.956 4.470 -0.000 0.000 0.306 191 S C -1.315 172.908 174.600 -0.628 0.000 1.100 191 S CA -0.730 57.252 58.200 -0.365 0.000 1.087 191 S CB 0.732 63.803 63.200 -0.215 0.000 1.019 191 S HN 0.089 nan 8.310 nan 0.000 0.480 192 Y N 1.086 121.082 120.300 -0.508 0.000 2.364 192 Y HA 0.589 5.139 4.550 -0.000 0.000 0.340 192 Y C 0.448 176.149 175.900 -0.332 0.000 0.975 192 Y CA -0.590 57.281 58.100 -0.382 0.000 1.089 192 Y CB 2.606 40.760 38.460 -0.509 0.000 1.192 192 Y HN 0.708 nan 8.280 nan 0.000 0.454 193 T N 2.136 116.681 114.554 -0.015 0.000 2.886 193 T HA 0.326 4.676 4.350 -0.000 0.000 0.292 193 T C -1.430 173.099 174.700 -0.286 0.000 1.012 193 T CA -0.597 61.431 62.100 -0.120 0.000 0.982 193 T CB 1.182 69.981 68.868 -0.115 0.000 1.018 193 T HN 0.737 nan 8.240 nan 0.000 0.451 194 c N 4.041 122.356 118.600 -0.475 0.000 2.293 194 c HA 0.650 5.220 4.570 -0.000 0.000 0.323 194 c C -0.154 173.668 174.090 -0.446 0.000 1.240 194 c CA -0.470 55.363 56.329 -0.826 0.000 1.497 194 c CB -0.835 41.194 42.510 -0.803 0.000 2.171 194 c HN 1.020 nan 8.230 nan 0.000 0.465 195 E N 4.592 124.558 120.200 -0.389 0.000 2.191 195 E HA 0.689 5.039 4.350 -0.000 0.000 0.263 195 E C -0.792 175.692 176.600 -0.194 0.000 0.881 195 E CA -0.277 55.987 56.400 -0.227 0.000 0.757 195 E CB 1.677 31.280 29.700 -0.161 0.000 1.147 195 E HN 0.875 nan 8.360 nan 0.000 0.414 196 A N 3.261 125.984 122.820 -0.160 0.000 2.337 196 A HA 0.668 4.988 4.320 -0.000 0.000 0.331 196 A C -0.630 176.905 177.584 -0.081 0.000 1.137 196 A CA -0.588 51.369 52.037 -0.134 0.000 0.807 196 A CB 1.914 20.808 19.000 -0.177 0.000 1.250 196 A HN 0.553 nan 8.150 nan 0.000 0.468 197 T N 2.220 116.745 114.554 -0.048 0.000 2.963 197 T HA 0.407 4.757 4.350 -0.000 0.000 0.328 197 T C -0.867 173.862 174.700 0.048 0.000 1.048 197 T CA -0.151 61.946 62.100 -0.006 0.000 1.033 197 T CB -0.045 68.817 68.868 -0.010 0.000 1.010 197 T HN 0.711 nan 8.240 nan 0.000 0.469 198 H N 1.999 121.026 119.070 -0.072 0.000 2.679 198 H HA 0.359 4.915 4.556 -0.000 0.000 0.367 198 H C 1.097 176.414 175.328 -0.020 0.000 1.162 198 H CA -0.794 55.217 56.048 -0.062 0.000 1.181 198 H CB 1.799 31.495 29.762 -0.111 0.000 1.693 198 H HN 0.520 nan 8.280 nan 0.000 0.538 199 K N 1.245 121.298 120.400 -0.578 0.000 2.242 199 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 199 K C 1.287 177.746 176.600 -0.235 0.000 1.045 199 K CA 2.409 58.470 56.287 -0.376 0.000 0.930 199 K CB -0.099 32.172 32.500 -0.383 0.000 0.726 199 K HN 0.672 nan 8.250 nan 0.000 0.462 200 T N -2.162 112.276 114.554 -0.193 0.000 3.072 200 T HA 0.057 4.407 4.350 -0.000 0.000 0.266 200 T C 0.476 175.192 174.700 0.027 0.000 1.127 200 T CA 0.213 62.319 62.100 0.010 0.000 1.107 200 T CB 0.096 69.063 68.868 0.165 0.000 0.910 200 T HN 0.020 nan 8.240 nan 0.000 0.513 201 S N 0.920 116.628 115.700 0.014 0.000 2.548 201 S HA 0.449 4.919 4.470 -0.000 0.000 0.286 201 S C 1.289 175.887 174.600 -0.004 0.000 1.098 201 S CA -0.489 57.719 58.200 0.014 0.000 0.930 201 S CB 2.032 65.246 63.200 0.024 0.000 1.070 201 S HN 0.463 nan 8.310 nan 0.000 0.480 202 T N 0.086 114.639 114.554 -0.002 0.000 2.674 202 T HA 0.035 4.385 4.350 -0.000 0.000 0.265 202 T C 0.810 175.504 174.700 -0.009 0.000 1.039 202 T CA 1.060 63.156 62.100 -0.007 0.000 1.150 202 T CB -0.121 68.744 68.868 -0.004 0.000 0.864 202 T HN 0.420 nan 8.240 nan 0.000 0.427 203 S N 0.392 116.087 115.700 -0.009 0.000 2.596 203 S HA 0.557 5.027 4.470 -0.000 0.000 0.270 203 S C -2.793 171.797 174.600 -0.016 0.000 1.155 203 S CA -1.395 56.797 58.200 -0.013 0.000 0.827 203 S CB 1.791 64.983 63.200 -0.014 0.000 1.130 203 S HN 0.372 nan 8.310 nan 0.000 0.467 204 P HA 0.236 nan 4.420 nan 0.000 0.269 204 P C -1.141 176.135 177.300 -0.040 0.000 1.217 204 P CA -0.133 62.946 63.100 -0.035 0.000 0.783 204 P CB 0.153 31.826 31.700 -0.046 0.000 0.898 205 I N 1.390 121.928 120.570 -0.054 0.000 2.353 205 I HA 0.282 4.452 4.170 -0.000 0.000 0.293 205 I C 0.460 176.524 176.117 -0.088 0.000 0.992 205 I CA -0.448 60.815 61.300 -0.062 0.000 1.268 205 I CB 1.407 39.365 38.000 -0.069 0.000 1.387 205 I HN 0.192 nan 8.210 nan 0.000 0.478 206 V N 3.011 122.875 119.914 -0.083 0.000 2.841 206 V HA 0.761 4.881 4.120 -0.000 0.000 0.310 206 V C -0.854 175.186 176.094 -0.091 0.000 1.090 206 V CA -0.723 61.515 62.300 -0.104 0.000 0.930 206 V CB 2.214 33.984 31.823 -0.088 0.000 1.014 206 V HN 0.574 nan 8.190 nan 0.000 0.425 207 K N 2.395 122.727 120.400 -0.113 0.000 2.422 207 K HA 0.869 5.189 4.320 -0.000 0.000 0.251 207 K C -0.759 175.798 176.600 -0.071 0.000 0.933 207 K CA -0.143 56.097 56.287 -0.077 0.000 0.798 207 K CB 2.278 34.725 32.500 -0.088 0.000 1.238 207 K HN 1.317 nan 8.250 nan 0.000 0.428 208 S N 0.858 116.556 115.700 -0.004 0.000 2.615 208 S HA 0.830 5.300 4.470 -0.000 0.000 0.269 208 S C -1.026 173.645 174.600 0.119 0.000 1.161 208 S CA -0.938 57.257 58.200 -0.009 0.000 0.817 208 S CB 1.351 64.506 63.200 -0.075 0.000 1.131 208 S HN 0.500 nan 8.310 nan 0.000 0.467 209 F N -0.974 119.029 119.950 0.088 0.000 2.711 209 F HA 0.863 5.389 4.527 -0.000 0.000 0.313 209 F C -1.586 174.295 175.800 0.135 0.000 1.141 209 F CA -1.042 57.013 58.000 0.091 0.000 0.941 209 F CB 0.741 39.798 39.000 0.095 0.000 1.349 209 F HN 0.596 nan 8.300 nan 0.000 0.464 210 N N 0.193 119.104 118.700 0.351 0.000 2.238 210 N HA 0.632 5.372 4.740 -0.000 0.000 0.302 210 N C -1.206 174.526 175.510 0.371 0.000 1.072 210 N CA -1.019 52.172 53.050 0.235 0.000 0.792 210 N CB 2.176 40.735 38.487 0.121 0.000 1.425 210 N HN 0.573 nan 8.380 nan 0.000 0.478 211 R N 0.000 120.683 120.500 0.305 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.261 56.100 0.269 0.000 0.921 211 R CB 0.000 30.429 30.300 0.215 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535