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 2jkz_1_D DATA FIRST_RESID 5 DATA SEQUENCE DKQYISYNNV HQLCQVSAER IKNFKPDLII AIGGGGFIPA RILRTFLKEP DATA SEQUENCE GVPTIRIFAI ILSLYEDXXX XXXXXXXXXV KVSRTQWIDY EQCKLDLVGK DATA SEQUENCE NVLIVDEVDD TRTTLHYALS ELEKDAAEQA KAKGIDTEKS PEMKTNFGIF DATA SEQUENCE VLHDKQKPKK ADLPAEMLND KNRYFAAKTV PDKWYAYPWE STDIVFHTRM DATA SEQUENCE AIEQGNDIFI PEQ 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.227 176.300 -0.121 0.000 2.045 5 D CA 0.000 53.963 54.000 -0.062 0.000 0.868 5 D CB 0.000 40.765 40.800 -0.059 0.000 0.688 6 K N 1.657 121.935 120.400 -0.203 0.000 2.340 6 K HA 0.564 4.884 4.320 0.000 0.000 0.244 6 K C -0.561 175.679 176.600 -0.600 0.000 0.973 6 K CA -1.015 55.035 56.287 -0.395 0.000 0.828 6 K CB 1.874 34.047 32.500 -0.546 0.000 1.226 6 K HN 0.143 nan 8.250 nan 0.000 0.437 7 Q N 1.931 121.289 119.800 -0.736 0.000 2.368 7 Q HA 0.258 4.598 4.340 0.000 0.000 0.263 7 Q C -1.332 174.265 176.000 -0.671 0.000 1.009 7 Q CA -0.409 54.999 55.803 -0.657 0.000 0.818 7 Q CB 0.951 29.183 28.738 -0.844 0.000 1.239 7 Q HN 0.449 nan 8.270 nan 0.000 0.464 8 Y N 2.533 122.634 120.300 -0.332 0.000 2.336 8 Y HA 0.255 4.805 4.550 0.000 0.000 0.335 8 Y C 0.579 176.311 175.900 -0.280 0.000 1.046 8 Y CA -0.358 57.455 58.100 -0.479 0.000 1.198 8 Y CB 0.844 38.896 38.460 -0.680 0.000 1.182 8 Y HN 0.361 nan 8.280 nan 0.000 0.502 9 I N 3.500 124.036 120.570 -0.057 0.000 2.354 9 I HA 0.223 4.393 4.170 0.000 0.000 0.292 9 I C 0.279 176.461 176.117 0.108 0.000 0.989 9 I CA -0.657 60.669 61.300 0.043 0.000 1.188 9 I CB 1.395 39.384 38.000 -0.018 0.000 1.342 9 I HN 0.609 nan 8.210 nan 0.000 0.457 10 S N 5.133 120.890 115.700 0.095 0.000 2.632 10 S HA 0.310 4.780 4.470 0.000 0.000 0.271 10 S C 1.012 175.655 174.600 0.071 0.000 1.260 10 S CA -0.233 58.015 58.200 0.081 0.000 1.010 10 S CB 1.108 64.371 63.200 0.107 0.000 0.965 10 S HN 0.435 nan 8.310 nan 0.000 0.534 11 Y N 1.952 122.320 120.300 0.113 0.000 2.097 11 Y HA -0.129 4.421 4.550 0.000 0.000 0.282 11 Y C 2.485 178.492 175.900 0.178 0.000 1.152 11 Y CA 2.308 60.505 58.100 0.162 0.000 1.136 11 Y CB -1.094 37.450 38.460 0.139 0.000 0.975 11 Y HN 0.679 nan 8.280 nan 0.000 0.498 12 N N -0.003 118.870 118.700 0.288 0.000 2.258 12 N HA -0.212 4.529 4.740 0.000 0.000 0.187 12 N C 1.689 177.299 175.510 0.167 0.000 1.012 12 N CA 1.222 54.379 53.050 0.178 0.000 0.870 12 N CB -0.400 38.137 38.487 0.082 0.000 0.977 12 N HN 0.403 nan 8.380 nan 0.000 0.434 13 N N 0.492 119.292 118.700 0.167 0.000 2.109 13 N HA -0.086 4.654 4.740 0.000 0.000 0.188 13 N C 1.465 177.118 175.510 0.237 0.000 1.034 13 N CA 1.053 54.202 53.050 0.166 0.000 0.846 13 N CB -0.100 38.510 38.487 0.205 0.000 1.010 13 N HN -0.008 nan 8.380 nan 0.000 0.425 14 V N 1.018 121.094 119.914 0.269 0.000 2.380 14 V HA -0.235 3.885 4.120 0.000 0.000 0.251 14 V C 2.309 178.583 176.094 0.301 0.000 1.063 14 V CA 2.120 64.596 62.300 0.292 0.000 1.055 14 V CB -1.021 31.033 31.823 0.385 0.000 0.657 14 V HN 0.465 nan 8.190 nan 0.000 0.455 15 H N 0.033 119.242 119.070 0.232 0.000 2.326 15 H HA -0.128 4.428 4.556 0.000 0.000 0.301 15 H C 2.447 177.895 175.328 0.200 0.000 1.081 15 H CA 1.937 58.127 56.048 0.236 0.000 1.334 15 H CB 0.083 29.964 29.762 0.199 0.000 1.385 15 H HN 0.450 nan 8.280 nan 0.000 0.504 16 Q N -0.136 119.770 119.800 0.176 0.000 2.230 16 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 16 Q C 2.441 178.522 176.000 0.135 0.000 0.963 16 Q CA 0.875 56.654 55.803 -0.039 0.000 0.866 16 Q CB 0.188 28.576 28.738 -0.583 0.000 0.931 16 Q HN 0.530 nan 8.270 nan 0.000 0.452 17 L N -0.106 121.285 121.223 0.281 0.000 2.017 17 L HA -0.226 4.114 4.340 0.000 0.000 0.208 17 L C 2.602 179.608 176.870 0.226 0.000 1.073 17 L CA 0.972 56.019 54.840 0.345 0.000 0.745 17 L CB -0.699 41.545 42.059 0.308 0.000 0.894 17 L HN 0.343 nan 8.230 nan 0.000 0.432 18 C N -0.571 118.848 119.300 0.198 0.000 2.413 18 C HA -0.215 4.245 4.460 0.000 0.000 0.276 18 C C 2.899 177.822 174.990 -0.110 0.000 1.236 18 C CA 0.986 60.101 59.018 0.161 0.000 1.735 18 C CB -0.788 27.071 27.740 0.199 0.000 2.031 18 C HN 0.560 nan 8.230 nan 0.000 0.474 19 Q N 0.817 120.429 119.800 -0.314 0.000 2.014 19 Q HA -0.240 4.100 4.340 0.000 0.000 0.207 19 Q C 2.282 177.979 176.000 -0.504 0.000 0.993 19 Q CA 3.235 58.471 55.803 -0.945 0.000 0.850 19 Q CB -0.161 28.076 28.738 -0.834 0.000 0.916 19 Q HN 0.662 nan 8.270 nan 0.000 0.417 20 V N -1.884 117.919 119.914 -0.185 0.000 2.343 20 V HA -0.166 3.954 4.120 0.000 0.000 0.247 20 V C 2.062 178.085 176.094 -0.118 0.000 1.051 20 V CA 2.136 64.387 62.300 -0.083 0.000 1.036 20 V CB -0.950 30.918 31.823 0.075 0.000 0.654 20 V HN 0.264 nan 8.190 nan 0.000 0.451 21 S N 1.098 116.724 115.700 -0.123 0.000 2.419 21 S HA 0.000 4.470 4.470 0.000 0.000 0.233 21 S C 2.274 176.636 174.600 -0.397 0.000 1.016 21 S CA 1.397 59.459 58.200 -0.230 0.000 0.974 21 S CB -0.657 62.367 63.200 -0.294 0.000 0.786 21 S HN 0.977 nan 8.310 nan 0.000 0.492 22 A N 1.958 124.562 122.820 -0.360 0.000 1.917 22 A HA -0.198 4.122 4.320 0.000 0.000 0.219 22 A C 2.139 179.573 177.584 -0.251 0.000 1.182 22 A CA 1.472 53.316 52.037 -0.321 0.000 0.633 22 A CB -0.434 18.415 19.000 -0.251 0.000 0.819 22 A HN 0.326 nan 8.150 nan 0.000 0.448 23 E N 0.015 120.100 120.200 -0.190 0.000 2.007 23 E HA -0.170 4.181 4.350 0.000 0.000 0.194 23 E C 2.273 178.824 176.600 -0.082 0.000 0.999 23 E CA 1.245 57.578 56.400 -0.112 0.000 0.811 23 E CB -0.513 29.142 29.700 -0.075 0.000 0.762 23 E HN 0.651 nan 8.360 nan 0.000 0.450 24 R N 0.444 120.914 120.500 -0.050 0.000 2.103 24 R HA -0.116 4.224 4.340 0.000 0.000 0.242 24 R C 2.582 178.924 176.300 0.069 0.000 1.142 24 R CA 1.274 57.429 56.100 0.093 0.000 0.960 24 R CB -0.679 29.761 30.300 0.233 0.000 0.858 24 R HN 0.234 nan 8.270 nan 0.000 0.439 25 I N 1.138 121.458 120.570 -0.417 0.000 2.454 25 I HA -0.242 3.928 4.170 0.000 0.000 0.254 25 I C 2.276 178.236 176.117 -0.261 0.000 1.156 25 I CA 1.187 61.979 61.300 -0.848 0.000 1.433 25 I CB -0.205 37.160 38.000 -1.058 0.000 1.082 25 I HN 0.162 nan 8.210 nan 0.000 0.432 26 K N 0.644 120.958 120.400 -0.143 0.000 2.360 26 K HA -0.169 4.151 4.320 0.000 0.000 0.201 26 K C 1.669 178.285 176.600 0.027 0.000 1.046 26 K CA 0.874 57.132 56.287 -0.049 0.000 0.940 26 K CB -0.034 32.441 32.500 -0.043 0.000 0.748 26 K HN 0.399 nan 8.250 nan 0.000 0.465 27 N N 0.617 119.371 118.700 0.090 0.000 2.081 27 N HA -0.159 4.582 4.740 0.000 0.000 0.191 27 N C 1.523 177.133 175.510 0.166 0.000 1.053 27 N CA 0.922 54.047 53.050 0.126 0.000 0.846 27 N CB -0.687 37.903 38.487 0.172 0.000 1.032 27 N HN 0.079 nan 8.380 nan 0.000 0.431 28 F N 2.109 122.139 119.950 0.133 0.000 2.229 28 F HA -0.270 4.257 4.527 0.000 0.000 0.300 28 F C 0.775 176.599 175.800 0.040 0.000 1.043 28 F CA 1.381 59.462 58.000 0.135 0.000 1.339 28 F CB -0.134 39.023 39.000 0.262 0.000 1.076 28 F HN 0.092 nan 8.300 nan 0.000 0.518 29 K N 0.732 121.184 120.400 0.088 0.000 4.007 29 K HA -0.182 4.138 4.320 0.000 0.000 0.279 29 K C -2.453 174.120 176.600 -0.045 0.000 0.919 29 K CA 0.258 56.536 56.287 -0.015 0.000 0.800 29 K CB -1.098 31.355 32.500 -0.079 0.000 1.572 29 K HN 0.218 nan 8.250 nan 0.000 0.443 30 P HA 0.023 nan 4.420 nan 0.000 0.268 30 P C -0.497 176.844 177.300 0.069 0.000 1.205 30 P CA 0.161 63.398 63.100 0.229 0.000 0.771 30 P CB 0.764 32.636 31.700 0.287 0.000 0.858 31 D N 1.212 121.642 120.400 0.050 0.000 2.355 31 D HA 0.169 4.810 4.640 0.000 0.000 0.206 31 D C 0.452 176.790 176.300 0.063 0.000 1.010 31 D CA 0.640 54.652 54.000 0.020 0.000 0.875 31 D CB 0.079 40.866 40.800 -0.023 0.000 0.966 31 D HN 0.399 nan 8.370 nan 0.000 0.512 32 L N -2.757 118.525 121.223 0.099 0.000 2.710 32 L HA 0.519 4.859 4.340 0.000 0.000 0.260 32 L C -1.746 175.211 176.870 0.144 0.000 0.993 32 L CA -1.081 53.846 54.840 0.146 0.000 0.877 32 L CB 1.800 43.975 42.059 0.194 0.000 1.461 32 L HN -0.315 nan 8.230 nan 0.000 0.413 33 I N 2.212 122.869 120.570 0.145 0.000 2.433 33 I HA 0.509 4.679 4.170 0.000 0.000 0.292 33 I C -0.692 175.498 176.117 0.123 0.000 1.001 33 I CA -0.546 60.804 61.300 0.084 0.000 1.119 33 I CB 2.239 40.227 38.000 -0.019 0.000 1.289 33 I HN 0.460 nan 8.210 nan 0.000 0.438 34 I N 5.305 125.925 120.570 0.083 0.000 2.382 34 I HA 0.485 4.655 4.170 0.000 0.000 0.286 34 I C 0.026 176.131 176.117 -0.019 0.000 1.002 34 I CA -0.472 60.860 61.300 0.054 0.000 1.135 34 I CB 1.781 39.797 38.000 0.026 0.000 1.288 34 I HN 0.601 nan 8.210 nan 0.000 0.448 35 A N 7.845 130.632 122.820 -0.054 0.000 2.276 35 A HA 0.687 5.007 4.320 0.000 0.000 0.316 35 A C -0.352 177.207 177.584 -0.041 0.000 1.229 35 A CA -0.493 51.500 52.037 -0.074 0.000 0.851 35 A CB 0.470 19.384 19.000 -0.142 0.000 1.165 35 A HN 0.704 nan 8.150 nan 0.000 0.513 36 I N 3.333 123.877 120.570 -0.043 0.000 2.322 36 I HA 0.429 4.599 4.170 0.000 0.000 0.292 36 I C 1.234 177.346 176.117 -0.008 0.000 1.060 36 I CA 0.735 62.023 61.300 -0.020 0.000 1.309 36 I CB 0.079 38.072 38.000 -0.011 0.000 1.415 36 I HN 1.082 nan 8.210 nan 0.000 0.492 37 G N 4.686 113.495 108.800 0.015 0.000 2.749 37 G HA2 -0.228 3.732 3.960 0.000 0.000 0.242 37 G HA3 -0.228 3.732 3.960 0.000 0.000 0.242 37 G C 0.796 175.697 174.900 0.001 0.000 1.364 37 G CA -0.142 44.966 45.100 0.013 0.000 0.888 37 G HN 0.872 nan 8.290 nan 0.000 0.566 38 G N -0.498 108.275 108.800 -0.043 0.000 2.464 38 G HA2 0.321 4.281 3.960 0.000 0.000 0.217 38 G HA3 0.321 4.281 3.960 0.000 0.000 0.217 38 G C 1.895 176.665 174.900 -0.216 0.000 1.138 38 G CA 1.699 46.727 45.100 -0.120 0.000 0.793 38 G HN 1.804 nan 8.290 nan 0.000 0.539 39 G N 1.037 109.741 108.800 -0.159 0.000 2.476 39 G HA2 -0.028 3.933 3.960 0.000 0.000 0.218 39 G HA3 -0.028 3.933 3.960 0.000 0.000 0.218 39 G C 1.707 176.444 174.900 -0.272 0.000 1.164 39 G CA 1.373 46.355 45.100 -0.198 0.000 0.768 39 G HN 0.550 nan 8.290 nan 0.000 0.560 40 G N -0.547 108.152 108.800 -0.168 0.000 2.551 40 G HA2 0.035 3.995 3.960 0.000 0.000 0.216 40 G HA3 0.035 3.995 3.960 0.000 0.000 0.216 40 G C 1.483 176.295 174.900 -0.147 0.000 1.137 40 G CA 0.507 45.502 45.100 -0.174 0.000 0.798 40 G HN 0.318 nan 8.290 nan 0.000 0.536 41 F N 1.505 121.304 119.950 -0.250 0.000 2.084 41 F HA 0.041 4.568 4.527 0.000 0.000 0.296 41 F C 2.476 178.121 175.800 -0.257 0.000 1.111 41 F CA 0.986 58.854 58.000 -0.220 0.000 1.224 41 F CB -0.253 38.626 39.000 -0.202 0.000 0.991 41 F HN 0.063 nan 8.300 nan 0.000 0.471 42 I N 1.302 121.848 120.570 -0.040 0.000 2.113 42 I HA -0.302 3.868 4.170 0.000 0.000 0.242 42 I C -0.466 175.576 176.117 -0.124 0.000 1.064 42 I CA 1.911 63.115 61.300 -0.160 0.000 1.320 42 I CB -1.853 35.767 38.000 -0.634 0.000 1.028 42 I HN 0.164 nan 8.210 nan 0.000 0.406 43 P HA -0.136 nan 4.420 nan 0.000 0.217 43 P C 1.416 178.699 177.300 -0.028 0.000 1.151 43 P CA 1.920 64.990 63.100 -0.050 0.000 0.828 43 P CB 0.009 31.643 31.700 -0.110 0.000 0.788 44 A N 0.881 123.627 122.820 -0.122 0.000 1.883 44 A HA -0.224 4.096 4.320 0.000 0.000 0.217 44 A C 2.541 180.006 177.584 -0.198 0.000 1.186 44 A CA 2.306 54.251 52.037 -0.154 0.000 0.624 44 A CB -1.300 17.520 19.000 -0.299 0.000 0.822 44 A HN 0.062 nan 8.150 nan 0.000 0.444 45 R N 0.266 120.611 120.500 -0.258 0.000 2.091 45 R HA -0.061 4.279 4.340 0.000 0.000 0.238 45 R C 1.770 178.005 176.300 -0.108 0.000 1.136 45 R CA 1.961 57.947 56.100 -0.190 0.000 0.959 45 R CB -0.798 29.479 30.300 -0.039 0.000 0.856 45 R HN 0.576 nan 8.270 nan 0.000 0.437 46 I N 0.104 120.636 120.570 -0.063 0.000 2.142 46 I HA -0.258 3.912 4.170 0.000 0.000 0.240 46 I C 2.199 178.255 176.117 -0.100 0.000 1.078 46 I CA 0.883 62.131 61.300 -0.087 0.000 1.343 46 I CB -0.431 37.553 38.000 -0.028 0.000 1.046 46 I HN 0.237 nan 8.210 nan 0.000 0.405 47 L N 1.470 122.696 121.223 0.004 0.000 2.089 47 L HA -0.287 4.053 4.340 0.000 0.000 0.213 47 L C 2.622 179.477 176.870 -0.026 0.000 1.079 47 L CA 2.015 56.880 54.840 0.042 0.000 0.758 47 L CB -0.951 41.133 42.059 0.041 0.000 0.891 47 L HN 0.312 nan 8.230 nan 0.000 0.433 48 R N -0.879 119.568 120.500 -0.088 0.000 2.070 48 R HA -0.172 4.168 4.340 0.000 0.000 0.233 48 R C 2.127 178.353 176.300 -0.122 0.000 1.137 48 R CA 2.227 58.265 56.100 -0.103 0.000 0.945 48 R CB -0.381 29.844 30.300 -0.125 0.000 0.845 48 R HN 0.318 nan 8.270 nan 0.000 0.430 49 T N 0.569 114.998 114.554 -0.209 0.000 2.721 49 T HA -0.188 4.162 4.350 0.000 0.000 0.268 49 T C 1.240 175.752 174.700 -0.314 0.000 1.038 49 T CA 1.742 63.658 62.100 -0.307 0.000 1.145 49 T CB -0.267 68.323 68.868 -0.464 0.000 0.858 49 T HN 0.196 nan 8.240 nan 0.000 0.459 50 F N 0.326 120.228 119.950 -0.080 0.000 2.512 50 F HA 0.289 4.816 4.527 0.000 0.000 0.296 50 F C 1.823 177.574 175.800 -0.082 0.000 1.110 50 F CA 0.147 58.099 58.000 -0.080 0.000 1.446 50 F CB -0.393 38.542 39.000 -0.108 0.000 1.092 50 F HN 0.109 nan 8.300 nan 0.000 0.554 51 L N -0.282 120.977 121.223 0.059 0.000 2.599 51 L HA 0.015 4.355 4.340 0.000 0.000 0.230 51 L C 0.702 177.567 176.870 -0.007 0.000 1.141 51 L CA 0.041 54.883 54.840 0.004 0.000 0.877 51 L CB -0.412 41.626 42.059 -0.035 0.000 1.009 51 L HN -0.162 nan 8.230 nan 0.000 0.447 52 K N 2.244 122.636 120.400 -0.013 0.000 2.383 52 K HA 0.096 4.416 4.320 0.000 0.000 0.286 52 K C -0.376 176.220 176.600 -0.006 0.000 1.051 52 K CA 0.484 56.759 56.287 -0.021 0.000 0.974 52 K CB 0.306 32.783 32.500 -0.038 0.000 0.968 52 K HN 0.069 nan 8.250 nan 0.000 0.475 53 E N 6.339 126.534 120.200 -0.009 0.000 2.176 53 E HA 0.257 4.607 4.350 0.000 0.000 0.267 53 E C -2.301 174.294 176.600 -0.007 0.000 0.893 53 E CA -2.360 54.037 56.400 -0.004 0.000 0.761 53 E CB 1.255 30.952 29.700 -0.005 0.000 1.133 53 E HN 0.576 nan 8.360 nan 0.000 0.409 54 P HA -0.232 nan 4.420 nan 0.000 0.260 54 P C 0.827 178.122 177.300 -0.008 0.000 1.147 54 P CA 1.505 64.600 63.100 -0.007 0.000 0.758 54 P CB 0.477 32.175 31.700 -0.004 0.000 0.744 55 G N 2.330 111.125 108.800 -0.009 0.000 2.900 55 G HA2 -0.296 3.664 3.960 0.000 0.000 0.223 55 G HA3 -0.296 3.664 3.960 0.000 0.000 0.223 55 G C 0.058 174.951 174.900 -0.010 0.000 1.293 55 G CA 0.121 45.215 45.100 -0.009 0.000 0.792 55 G HN 0.613 nan 8.290 nan 0.000 0.527 56 V N 5.223 125.130 119.914 -0.011 0.000 2.557 56 V HA 0.324 4.444 4.120 0.000 0.000 0.301 56 V C -0.670 175.416 176.094 -0.014 0.000 1.026 56 V CA -0.258 62.035 62.300 -0.012 0.000 1.137 56 V CB 0.457 32.273 31.823 -0.012 0.000 0.917 56 V HN 0.563 nan 8.190 nan 0.000 0.484 57 P HA 0.046 nan 4.420 nan 0.000 0.267 57 P C -0.043 177.246 177.300 -0.018 0.000 1.200 57 P CA -0.103 62.989 63.100 -0.014 0.000 0.772 57 P CB 0.193 31.888 31.700 -0.009 0.000 0.855 58 T N 3.557 118.095 114.554 -0.026 0.000 2.888 58 T HA 0.139 4.489 4.350 0.000 0.000 0.301 58 T C 0.913 175.592 174.700 -0.034 0.000 1.001 58 T CA -0.343 61.736 62.100 -0.036 0.000 1.147 58 T CB 0.062 68.901 68.868 -0.048 0.000 0.931 58 T HN 0.392 nan 8.240 nan 0.000 0.541 59 I N 2.696 123.246 120.570 -0.033 0.000 2.872 59 I HA 0.053 4.223 4.170 0.000 0.000 0.291 59 I C 0.612 176.702 176.117 -0.044 0.000 1.216 59 I CA -0.221 61.067 61.300 -0.020 0.000 1.424 59 I CB 0.426 38.416 38.000 -0.016 0.000 1.351 59 I HN 0.573 nan 8.210 nan 0.000 0.592 60 R N 7.027 127.520 120.500 -0.011 0.000 2.459 60 R HA 0.583 4.923 4.340 0.000 0.000 0.281 60 R C -0.861 175.358 176.300 -0.135 0.000 1.050 60 R CA -0.555 55.483 56.100 -0.104 0.000 1.055 60 R CB 1.212 31.475 30.300 -0.062 0.000 1.045 60 R HN 0.584 nan 8.270 nan 0.000 0.495 61 I N 3.265 123.624 120.570 -0.353 0.000 2.389 61 I HA 0.286 4.456 4.170 0.000 0.000 0.288 61 I C -1.012 174.820 176.117 -0.475 0.000 0.999 61 I CA -0.555 60.549 61.300 -0.327 0.000 1.129 61 I CB 1.172 38.889 38.000 -0.471 0.000 1.288 61 I HN 0.366 nan 8.210 nan 0.000 0.444 62 F N 4.933 124.809 119.950 -0.124 0.000 2.426 62 F HA 0.616 5.143 4.527 0.000 0.000 0.348 62 F C 0.611 176.348 175.800 -0.104 0.000 1.124 62 F CA -0.621 57.321 58.000 -0.097 0.000 1.008 62 F CB 1.597 40.528 39.000 -0.116 0.000 1.139 62 F HN 0.390 nan 8.300 nan 0.000 0.452 63 A N 5.260 128.133 122.820 0.089 0.000 2.327 63 A HA 0.849 5.169 4.320 0.000 0.000 0.283 63 A C -0.424 177.155 177.584 -0.009 0.000 1.127 63 A CA -0.484 51.608 52.037 0.092 0.000 0.810 63 A CB 0.370 19.495 19.000 0.210 0.000 1.066 63 A HN 0.834 nan 8.150 nan 0.000 0.492 64 I N -0.526 120.012 120.570 -0.054 0.000 2.802 64 I HA 0.655 4.825 4.170 0.000 0.000 0.298 64 I C -1.524 174.601 176.117 0.014 0.000 1.176 64 I CA -1.006 60.225 61.300 -0.116 0.000 1.025 64 I CB 1.996 39.718 38.000 -0.463 0.000 1.243 64 I HN 0.298 nan 8.210 nan 0.000 0.424 65 I N 5.753 126.394 120.570 0.118 0.000 2.433 65 I HA 0.516 4.686 4.170 0.000 0.000 0.292 65 I C -0.744 175.512 176.117 0.233 0.000 1.001 65 I CA -0.726 60.656 61.300 0.136 0.000 1.119 65 I CB 1.781 39.846 38.000 0.109 0.000 1.289 65 I HN 0.618 nan 8.210 nan 0.000 0.438 66 L N 5.003 126.335 121.223 0.181 0.000 2.376 66 L HA 0.481 4.821 4.340 0.000 0.000 0.275 66 L C -0.537 176.357 176.870 0.040 0.000 0.987 66 L CA -0.070 54.881 54.840 0.185 0.000 0.828 66 L CB 1.704 43.915 42.059 0.255 0.000 1.249 66 L HN 0.550 nan 8.230 nan 0.000 0.409 67 S N 5.800 121.480 115.700 -0.033 0.000 2.437 67 S HA 0.612 5.082 4.470 0.000 0.000 0.305 67 S C -0.530 173.830 174.600 -0.399 0.000 1.109 67 S CA -0.502 57.553 58.200 -0.240 0.000 1.099 67 S CB 1.236 64.297 63.200 -0.232 0.000 1.004 67 S HN 0.436 nan 8.310 nan 0.000 0.475 68 L N 4.137 125.065 121.223 -0.491 0.000 2.305 68 L HA 0.558 4.898 4.340 0.000 0.000 0.284 68 L C -1.273 175.298 176.870 -0.499 0.000 1.013 68 L CA -0.682 53.910 54.840 -0.413 0.000 0.819 68 L CB 0.749 42.661 42.059 -0.245 0.000 1.227 68 L HN 0.625 nan 8.230 nan 0.000 0.417 69 Y N 1.191 121.446 120.300 -0.075 0.000 2.587 69 Y HA 0.568 5.118 4.550 0.000 0.000 0.337 69 Y C 0.306 176.176 175.900 -0.050 0.000 1.065 69 Y CA -0.658 57.414 58.100 -0.046 0.000 1.126 69 Y CB 1.992 40.429 38.460 -0.038 0.000 1.279 69 Y HN 0.531 nan 8.280 nan 0.000 0.489 70 E N -0.346 119.948 120.200 0.157 0.000 2.489 70 E HA 0.378 4.728 4.350 0.000 0.000 0.201 70 E C -1.406 175.231 176.600 0.063 0.000 0.752 70 E CA -0.673 55.773 56.400 0.077 0.000 0.948 70 E CB 1.637 31.370 29.700 0.055 0.000 1.871 70 E HN 0.694 nan 8.360 nan 0.000 0.383 85 K N 2.921 123.270 120.400 -0.086 0.000 2.413 85 K HA 0.796 5.116 4.320 0.000 0.000 0.257 85 K C -0.923 175.633 176.600 -0.074 0.000 0.946 85 K CA -0.489 55.781 56.287 -0.029 0.000 0.823 85 K CB 1.867 34.419 32.500 0.087 0.000 1.109 85 K HN 0.902 nan 8.250 nan 0.000 0.427 86 V N 0.728 120.578 119.914 -0.107 0.000 2.612 86 V HA 0.773 4.893 4.120 0.000 0.000 0.301 86 V C -0.501 175.570 176.094 -0.038 0.000 1.046 86 V CA -0.591 61.632 62.300 -0.128 0.000 0.946 86 V CB 1.505 33.237 31.823 -0.151 0.000 1.003 86 V HN 0.741 nan 8.190 nan 0.000 0.459 87 S N 3.129 118.812 115.700 -0.030 0.000 2.750 87 S HA 0.466 4.936 4.470 0.000 0.000 0.276 87 S C -0.248 174.333 174.600 -0.031 0.000 1.165 87 S CA -0.828 57.381 58.200 0.015 0.000 1.047 87 S CB 0.984 64.306 63.200 0.204 0.000 1.056 87 S HN 0.855 nan 8.310 nan 0.000 0.481 88 R N 3.798 124.217 120.500 -0.135 0.000 2.878 88 R HA 0.123 4.464 4.340 0.000 0.000 0.239 88 R C 0.987 177.329 176.300 0.070 0.000 1.515 88 R CA -0.042 55.975 56.100 -0.138 0.000 1.210 88 R CB -0.470 29.538 30.300 -0.487 0.000 1.209 88 R HN 0.628 nan 8.270 nan 0.000 0.610 89 T N 0.981 115.616 114.554 0.135 0.000 2.759 89 T HA -0.173 4.177 4.350 0.000 0.000 0.269 89 T C 0.641 175.432 174.700 0.153 0.000 1.042 89 T CA 1.393 63.571 62.100 0.130 0.000 1.140 89 T CB 0.098 69.038 68.868 0.121 0.000 0.864 89 T HN 0.494 nan 8.240 nan 0.000 0.455 90 Q N -0.829 119.111 119.800 0.234 0.000 2.296 90 Q HA 0.323 4.663 4.340 0.000 0.000 0.254 90 Q C -1.782 174.429 176.000 0.350 0.000 0.936 90 Q CA -0.370 55.562 55.803 0.215 0.000 0.834 90 Q CB 2.464 31.277 28.738 0.125 0.000 1.340 90 Q HN 0.392 nan 8.270 nan 0.000 0.428 91 W N 3.836 125.132 121.300 -0.007 0.000 2.967 91 W HA 0.542 5.202 4.660 0.000 0.000 0.342 91 W C -0.895 175.566 176.519 -0.096 0.000 1.162 91 W CA -0.956 56.366 57.345 -0.038 0.000 1.085 91 W CB 1.253 30.690 29.460 -0.038 0.000 1.460 91 W HN 0.511 nan 8.180 nan 0.000 0.584 92 I N 2.712 123.032 120.570 -0.417 0.000 2.379 92 I HA -0.039 4.132 4.170 0.000 0.000 0.290 92 I C 0.578 176.390 176.117 -0.507 0.000 1.063 92 I CA 0.366 61.368 61.300 -0.496 0.000 1.351 92 I CB 0.360 37.828 38.000 -0.887 0.000 1.410 92 I HN 0.123 nan 8.210 nan 0.000 0.505 93 D N 7.256 127.532 120.400 -0.206 0.000 2.551 93 D HA -0.020 4.620 4.640 0.000 0.000 0.223 93 D C 0.929 177.188 176.300 -0.068 0.000 1.144 93 D CA -0.211 53.736 54.000 -0.088 0.000 1.025 93 D CB 0.278 41.086 40.800 0.013 0.000 1.085 93 D HN 0.428 nan 8.370 nan 0.000 0.506 94 Y N 1.136 121.471 120.300 0.059 0.000 2.173 94 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 94 Y C 2.297 178.217 175.900 0.034 0.000 1.192 94 Y CA 0.917 59.026 58.100 0.016 0.000 1.176 94 Y CB -0.268 38.199 38.460 0.012 0.000 0.969 94 Y HN 0.334 nan 8.280 nan 0.000 0.519 95 E N 0.164 120.479 120.200 0.192 0.000 1.995 95 E HA -0.280 4.070 4.350 0.000 0.000 0.207 95 E C 2.246 178.904 176.600 0.096 0.000 1.016 95 E CA 1.441 57.916 56.400 0.125 0.000 0.865 95 E CB -0.718 29.042 29.700 0.101 0.000 0.797 95 E HN 0.445 nan 8.360 nan 0.000 0.491 96 Q N 0.438 120.285 119.800 0.079 0.000 2.234 96 Q HA -0.132 4.208 4.340 0.000 0.000 0.206 96 Q C 2.106 178.154 176.000 0.079 0.000 0.980 96 Q CA 1.182 57.025 55.803 0.067 0.000 0.869 96 Q CB -0.255 28.516 28.738 0.055 0.000 0.912 96 Q HN 0.331 nan 8.270 nan 0.000 0.436 97 C N 0.797 120.159 119.300 0.102 0.000 2.495 97 C HA 0.130 4.590 4.460 0.000 0.000 0.275 97 C C 0.640 175.713 174.990 0.139 0.000 1.392 97 C CA 0.016 59.119 59.018 0.142 0.000 1.766 97 C CB -0.492 27.377 27.740 0.214 0.000 1.933 97 C HN 0.515 nan 8.230 nan 0.000 0.519 98 K N -0.533 119.936 120.400 0.116 0.000 3.393 98 K HA -0.218 4.102 4.320 0.000 0.000 0.272 98 K C -0.808 175.850 176.600 0.096 0.000 1.004 98 K CA 0.025 56.369 56.287 0.094 0.000 0.764 98 K CB -1.365 31.179 32.500 0.074 0.000 1.373 98 K HN 0.366 nan 8.250 nan 0.000 0.458 99 L N 1.156 122.444 121.223 0.109 0.000 2.313 99 L HA 0.415 4.756 4.340 0.000 0.000 0.283 99 L C -0.707 176.175 176.870 0.020 0.000 1.013 99 L CA -0.163 54.712 54.840 0.058 0.000 0.816 99 L CB 1.630 43.674 42.059 -0.024 0.000 1.236 99 L HN 0.151 nan 8.230 nan 0.000 0.419 100 D N 3.464 123.845 120.400 -0.032 0.000 2.453 100 D HA 0.288 4.928 4.640 0.000 0.000 0.238 100 D C 0.516 176.749 176.300 -0.110 0.000 1.088 100 D CA -0.356 53.597 54.000 -0.077 0.000 0.854 100 D CB 1.063 41.833 40.800 -0.049 0.000 1.076 100 D HN 0.449 nan 8.370 nan 0.000 0.533 101 L N 3.093 124.215 121.223 -0.168 0.000 2.465 101 L HA 0.105 4.445 4.340 0.000 0.000 0.224 101 L C 0.444 177.224 176.870 -0.149 0.000 1.145 101 L CA 0.494 55.237 54.840 -0.162 0.000 0.834 101 L CB -0.355 41.602 42.059 -0.171 0.000 0.944 101 L HN 0.372 nan 8.230 nan 0.000 0.451 102 V N 0.953 120.794 119.914 -0.122 0.000 2.485 102 V HA 0.305 4.425 4.120 0.000 0.000 0.287 102 V C 1.515 177.551 176.094 -0.097 0.000 1.022 102 V CA 0.552 62.792 62.300 -0.099 0.000 1.067 102 V CB -0.138 31.640 31.823 -0.076 0.000 0.967 102 V HN 0.635 nan 8.190 nan 0.000 0.479 103 G N 3.720 112.457 108.800 -0.105 0.000 2.179 103 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 103 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 103 G C 0.179 175.005 174.900 -0.124 0.000 1.010 103 G CA 0.216 45.254 45.100 -0.104 0.000 0.736 103 G HN 0.562 nan 8.290 nan 0.000 0.513 104 K N -0.177 120.131 120.400 -0.153 0.000 2.238 104 K HA 0.405 4.725 4.320 0.000 0.000 0.239 104 K C -0.115 176.353 176.600 -0.221 0.000 0.987 104 K CA -0.908 55.284 56.287 -0.158 0.000 0.857 104 K CB 1.017 33.440 32.500 -0.128 0.000 1.154 104 K HN 0.259 nan 8.250 nan 0.000 0.439 105 N N 0.553 119.128 118.700 -0.208 0.000 2.511 105 N HA 0.225 4.965 4.740 0.000 0.000 0.249 105 N C -0.984 174.568 175.510 0.070 0.000 0.971 105 N CA -0.447 52.448 53.050 -0.258 0.000 0.938 105 N CB 1.405 39.494 38.487 -0.664 0.000 1.131 105 N HN 0.094 nan 8.380 nan 0.000 0.505 106 V N 2.840 122.802 119.914 0.079 0.000 2.439 106 V HA 0.328 4.448 4.120 0.000 0.000 0.282 106 V C -0.096 176.211 176.094 0.356 0.000 1.039 106 V CA -0.718 61.687 62.300 0.175 0.000 0.913 106 V CB 1.334 33.173 31.823 0.026 0.000 0.983 106 V HN 0.444 nan 8.190 nan 0.000 0.460 107 L N 6.624 127.981 121.223 0.223 0.000 2.298 107 L HA 0.596 4.936 4.340 0.000 0.000 0.284 107 L C -0.407 176.510 176.870 0.078 0.000 1.013 107 L CA 0.096 54.952 54.840 0.026 0.000 0.824 107 L CB 0.996 43.005 42.059 -0.084 0.000 1.221 107 L HN 0.527 nan 8.230 nan 0.000 0.418 108 I N 5.874 126.495 120.570 0.085 0.000 2.371 108 I HA 0.364 4.534 4.170 0.000 0.000 0.290 108 I C -0.502 175.627 176.117 0.021 0.000 1.028 108 I CA -0.569 60.766 61.300 0.058 0.000 1.345 108 I CB 1.337 39.370 38.000 0.055 0.000 1.407 108 I HN 0.312 nan 8.210 nan 0.000 0.501 109 V N 5.214 125.118 119.914 -0.017 0.000 2.680 109 V HA 0.577 4.697 4.120 0.000 0.000 0.309 109 V C -0.763 175.254 176.094 -0.128 0.000 1.052 109 V CA -0.446 61.810 62.300 -0.073 0.000 0.908 109 V CB 2.204 33.993 31.823 -0.057 0.000 1.001 109 V HN 0.744 nan 8.190 nan 0.000 0.431 110 D N 0.698 120.970 120.400 -0.212 0.000 2.706 110 D HA 0.210 4.850 4.640 0.000 0.000 0.227 110 D C 0.730 176.850 176.300 -0.300 0.000 1.233 110 D CA -0.352 53.531 54.000 -0.195 0.000 0.768 110 D CB 1.671 42.404 40.800 -0.112 0.000 1.490 110 D HN 0.577 nan 8.370 nan 0.000 0.458 111 E N 1.565 121.587 120.200 -0.297 0.000 2.051 111 E HA -0.078 4.272 4.350 0.000 0.000 0.192 111 E C 0.204 176.583 176.600 -0.369 0.000 0.991 111 E CA 1.018 57.172 56.400 -0.411 0.000 0.799 111 E CB 0.105 29.475 29.700 -0.549 0.000 0.748 111 E HN 0.131 nan 8.360 nan 0.000 0.449 112 V N 1.025 120.803 119.914 -0.227 0.000 2.925 112 V HA 0.287 4.407 4.120 0.000 0.000 0.311 112 V C -1.837 174.228 176.094 -0.049 0.000 1.104 112 V CA -0.828 61.404 62.300 -0.114 0.000 0.954 112 V CB 2.093 33.902 31.823 -0.023 0.000 1.022 112 V HN 0.219 nan 8.190 nan 0.000 0.427 113 D N 3.691 124.087 120.400 -0.006 0.000 2.412 113 D HA 0.290 4.930 4.640 0.000 0.000 0.224 113 D C 0.002 176.333 176.300 0.052 0.000 1.093 113 D CA 0.128 54.159 54.000 0.051 0.000 0.850 113 D CB 1.992 42.870 40.800 0.130 0.000 1.046 113 D HN 0.754 nan 8.370 nan 0.000 0.507 114 D N 1.648 122.082 120.400 0.056 0.000 2.628 114 D HA -0.065 4.575 4.640 0.000 0.000 0.258 114 D C 1.604 177.945 176.300 0.069 0.000 1.165 114 D CA 1.259 55.300 54.000 0.067 0.000 0.991 114 D CB 0.488 41.338 40.800 0.083 0.000 1.104 114 D HN 0.402 nan 8.370 nan 0.000 0.438 115 T N -2.681 111.916 114.554 0.070 0.000 3.054 115 T HA 0.279 4.629 4.350 0.000 0.000 0.255 115 T C 1.202 175.929 174.700 0.046 0.000 1.035 115 T CA 0.425 62.559 62.100 0.057 0.000 0.941 115 T CB 0.320 69.226 68.868 0.063 0.000 1.026 115 T HN 0.311 nan 8.240 nan 0.000 0.533 116 R N -0.328 120.209 120.500 0.062 0.000 3.862 116 R HA -0.257 4.083 4.340 0.000 0.000 0.470 116 R C 1.305 177.657 176.300 0.086 0.000 0.879 116 R CA 1.796 57.936 56.100 0.067 0.000 1.508 116 R CB -2.456 27.864 30.300 0.034 0.000 2.170 116 R HN 0.460 nan 8.270 nan 0.000 0.496 117 T N -0.454 114.154 114.554 0.090 0.000 2.592 117 T HA -0.280 4.071 4.350 0.000 0.000 0.267 117 T C 1.503 176.361 174.700 0.263 0.000 1.060 117 T CA 2.369 64.564 62.100 0.158 0.000 1.167 117 T CB -0.510 68.463 68.868 0.174 0.000 0.863 117 T HN 0.507 nan 8.240 nan 0.000 0.431 118 T N 2.127 116.800 114.554 0.197 0.000 2.607 118 T HA -0.093 4.257 4.350 0.000 0.000 0.267 118 T C 1.964 176.769 174.700 0.176 0.000 1.049 118 T CA 1.317 63.531 62.100 0.189 0.000 1.162 118 T CB -0.574 68.363 68.868 0.114 0.000 0.863 118 T HN 0.134 nan 8.240 nan 0.000 0.424 119 L N 0.132 121.428 121.223 0.122 0.000 2.131 119 L HA -0.041 4.299 4.340 0.000 0.000 0.210 119 L C 2.259 179.157 176.870 0.047 0.000 1.092 119 L CA 1.540 56.430 54.840 0.083 0.000 0.759 119 L CB -0.920 41.191 42.059 0.087 0.000 0.903 119 L HN 0.371 nan 8.230 nan 0.000 0.435 120 H N -1.045 117.990 119.070 -0.058 0.000 2.265 120 H HA -0.268 4.288 4.556 0.000 0.000 0.293 120 H C 2.082 177.256 175.328 -0.257 0.000 1.089 120 H CA 2.337 58.254 56.048 -0.218 0.000 1.244 120 H CB -0.255 29.265 29.762 -0.404 0.000 1.355 120 H HN 0.303 nan 8.280 nan 0.000 0.485 121 Y N -0.285 120.052 120.300 0.062 0.000 2.263 121 Y HA 0.019 4.569 4.550 0.000 0.000 0.292 121 Y C 2.770 178.677 175.900 0.011 0.000 1.130 121 Y CA 0.852 58.962 58.100 0.016 0.000 1.179 121 Y CB -0.774 37.741 38.460 0.093 0.000 0.998 121 Y HN 0.399 nan 8.280 nan 0.000 0.532 122 A N 0.103 123.028 122.820 0.176 0.000 1.883 122 A HA -0.209 4.111 4.320 0.000 0.000 0.217 122 A C 2.202 179.793 177.584 0.011 0.000 1.186 122 A CA 1.874 54.000 52.037 0.148 0.000 0.624 122 A CB -1.119 17.939 19.000 0.097 0.000 0.822 122 A HN 0.410 nan 8.150 nan 0.000 0.444 123 L N 0.083 121.236 121.223 -0.118 0.000 1.976 123 L HA -0.118 4.222 4.340 0.000 0.000 0.209 123 L C 2.610 179.299 176.870 -0.303 0.000 1.071 123 L CA 2.777 57.434 54.840 -0.306 0.000 0.746 123 L CB -1.137 40.757 42.059 -0.276 0.000 0.890 123 L HN 0.427 nan 8.230 nan 0.000 0.432 124 S N -0.557 114.996 115.700 -0.245 0.000 2.404 124 S HA -0.308 4.162 4.470 0.000 0.000 0.230 124 S C 1.967 176.537 174.600 -0.049 0.000 1.046 124 S CA 1.927 60.022 58.200 -0.175 0.000 1.135 124 S CB -0.619 62.471 63.200 -0.184 0.000 1.056 124 S HN 0.625 nan 8.310 nan 0.000 0.426 125 E N 1.074 121.306 120.200 0.052 0.000 2.097 125 E HA -0.122 4.228 4.350 0.000 0.000 0.196 125 E C 2.223 178.951 176.600 0.213 0.000 1.000 125 E CA 1.263 57.736 56.400 0.121 0.000 0.804 125 E CB -0.628 29.159 29.700 0.145 0.000 0.740 125 E HN 0.606 nan 8.360 nan 0.000 0.454 126 L N 0.671 122.007 121.223 0.189 0.000 2.141 126 L HA -0.150 4.190 4.340 0.000 0.000 0.209 126 L C 2.349 179.275 176.870 0.094 0.000 1.094 126 L CA 0.976 55.919 54.840 0.173 0.000 0.763 126 L CB -0.316 41.709 42.059 -0.055 0.000 0.908 126 L HN 0.126 nan 8.230 nan 0.000 0.437 127 E N 0.189 120.340 120.200 -0.082 0.000 2.106 127 E HA -0.199 4.151 4.350 0.000 0.000 0.192 127 E C 2.133 178.796 176.600 0.104 0.000 0.984 127 E CA 0.883 57.317 56.400 0.057 0.000 0.806 127 E CB 0.091 29.773 29.700 -0.031 0.000 0.750 127 E HN 0.448 nan 8.360 nan 0.000 0.458 128 K N 0.874 121.317 120.400 0.071 0.000 2.032 128 K HA -0.170 4.150 4.320 0.000 0.000 0.209 128 K C 1.804 178.451 176.600 0.079 0.000 1.048 128 K CA 1.447 57.773 56.287 0.064 0.000 0.927 128 K CB -0.101 32.429 32.500 0.050 0.000 0.712 128 K HN 0.091 nan 8.250 nan 0.000 0.441 129 D N 0.694 121.171 120.400 0.129 0.000 2.149 129 D HA -0.172 4.468 4.640 0.000 0.000 0.198 129 D C 1.823 178.108 176.300 -0.024 0.000 0.990 129 D CA 1.385 55.441 54.000 0.093 0.000 0.839 129 D CB -0.097 40.844 40.800 0.236 0.000 0.948 129 D HN 0.249 nan 8.370 nan 0.000 0.460 130 A N 1.511 124.365 122.820 0.057 0.000 1.825 130 A HA 0.027 4.347 4.320 0.000 0.000 0.214 130 A C 2.401 179.988 177.584 0.005 0.000 1.206 130 A CA 2.249 54.301 52.037 0.025 0.000 0.609 130 A CB -1.116 17.973 19.000 0.147 0.000 0.851 130 A HN 0.212 nan 8.150 nan 0.000 0.445 131 A N -0.220 122.626 122.820 0.044 0.000 1.870 131 A HA -0.317 4.003 4.320 0.000 0.000 0.219 131 A C 2.099 179.686 177.584 0.006 0.000 1.224 131 A CA 2.353 54.405 52.037 0.025 0.000 0.650 131 A CB -0.953 18.069 19.000 0.037 0.000 0.836 131 A HN 0.700 nan 8.150 nan 0.000 0.454 132 E N 0.047 120.253 120.200 0.009 0.000 2.160 132 E HA -0.295 4.055 4.350 0.000 0.000 0.195 132 E C 2.017 178.608 176.600 -0.015 0.000 0.991 132 E CA 1.596 57.997 56.400 0.003 0.000 0.810 132 E CB -0.179 29.529 29.700 0.013 0.000 0.742 132 E HN 0.911 nan 8.360 nan 0.000 0.466 133 Q N -1.152 118.623 119.800 -0.042 0.000 2.360 133 Q HA 0.195 4.535 4.340 0.000 0.000 0.202 133 Q C 1.388 177.353 176.000 -0.059 0.000 0.915 133 Q CA 0.554 56.317 55.803 -0.068 0.000 0.943 133 Q CB 0.567 29.214 28.738 -0.153 0.000 1.064 133 Q HN 0.199 nan 8.270 nan 0.000 0.511 134 A N 1.006 123.801 122.820 -0.041 0.000 1.993 134 A HA 0.051 4.371 4.320 0.000 0.000 0.207 134 A C 2.052 179.623 177.584 -0.022 0.000 1.224 134 A CA 0.379 52.395 52.037 -0.035 0.000 0.749 134 A CB -0.096 18.886 19.000 -0.030 0.000 0.884 134 A HN 0.135 nan 8.150 nan 0.000 0.467 135 K N 0.828 121.220 120.400 -0.014 0.000 2.002 135 K HA -0.054 4.266 4.320 0.000 0.000 0.209 135 K C 1.883 178.479 176.600 -0.008 0.000 1.048 135 K CA 1.581 57.863 56.287 -0.008 0.000 0.930 135 K CB -0.498 32.001 32.500 -0.002 0.000 0.714 135 K HN 0.313 nan 8.250 nan 0.000 0.438 136 A N 0.841 123.656 122.820 -0.008 0.000 2.248 136 A HA -0.085 4.235 4.320 0.000 0.000 0.210 136 A C 1.792 179.371 177.584 -0.008 0.000 1.174 136 A CA 1.213 53.248 52.037 -0.005 0.000 0.750 136 A CB -0.218 18.781 19.000 -0.001 0.000 0.780 136 A HN 0.302 nan 8.150 nan 0.000 0.478 137 K N -0.453 119.939 120.400 -0.014 0.000 2.404 137 K HA 0.251 4.571 4.320 0.000 0.000 0.194 137 K C 0.812 177.405 176.600 -0.012 0.000 1.023 137 K CA 0.730 57.008 56.287 -0.016 0.000 1.094 137 K CB -0.354 32.131 32.500 -0.025 0.000 0.841 137 K HN 0.683 nan 8.250 nan 0.000 0.523 138 G N 1.498 110.292 108.800 -0.010 0.000 2.324 138 G HA2 -0.226 3.734 3.960 0.000 0.000 0.292 138 G HA3 -0.226 3.734 3.960 0.000 0.000 0.292 138 G C -0.288 174.606 174.900 -0.010 0.000 1.079 138 G CA 0.608 45.703 45.100 -0.008 0.000 1.026 138 G HN 0.283 nan 8.290 nan 0.000 0.506 139 I N -0.922 119.641 120.570 -0.012 0.000 2.969 139 I HA 0.544 4.714 4.170 0.000 0.000 0.307 139 I C -0.789 175.321 176.117 -0.011 0.000 1.149 139 I CA -1.096 60.196 61.300 -0.013 0.000 1.008 139 I CB 2.579 40.568 38.000 -0.019 0.000 1.232 139 I HN 0.173 nan 8.210 nan 0.000 0.435 140 D N 0.904 121.298 120.400 -0.010 0.000 2.549 140 D HA 0.259 4.899 4.640 0.000 0.000 0.251 140 D C 0.853 177.148 176.300 -0.009 0.000 1.153 140 D CA -0.403 53.593 54.000 -0.008 0.000 0.861 140 D CB 1.595 42.392 40.800 -0.005 0.000 1.207 140 D HN 0.686 nan 8.370 nan 0.000 0.543 141 T N 1.043 115.593 114.554 -0.007 0.000 2.833 141 T HA -0.171 4.180 4.350 0.000 0.000 0.269 141 T C 1.312 176.009 174.700 -0.005 0.000 1.054 141 T CA 0.819 62.915 62.100 -0.007 0.000 1.135 141 T CB -0.096 68.771 68.868 -0.001 0.000 0.869 141 T HN 0.363 nan 8.240 nan 0.000 0.466 142 E N 1.976 122.174 120.200 -0.003 0.000 2.007 142 E HA -0.093 4.258 4.350 0.000 0.000 0.194 142 E C 2.150 178.747 176.600 -0.005 0.000 0.999 142 E CA 1.329 57.727 56.400 -0.002 0.000 0.811 142 E CB -0.444 29.255 29.700 -0.000 0.000 0.762 142 E HN 0.598 nan 8.360 nan 0.000 0.450 143 K N 0.597 120.994 120.400 -0.006 0.000 2.217 143 K HA 0.006 4.326 4.320 0.000 0.000 0.202 143 K C 0.170 176.764 176.600 -0.010 0.000 1.051 143 K CA 0.679 56.962 56.287 -0.007 0.000 0.952 143 K CB 0.297 32.793 32.500 -0.006 0.000 0.736 143 K HN -0.110 nan 8.250 nan 0.000 0.453 144 S N 1.828 117.521 115.700 -0.011 0.000 2.252 144 S HA 0.231 4.701 4.470 0.000 0.000 0.180 144 S C -2.361 172.228 174.600 -0.019 0.000 1.534 144 S CA -1.208 56.983 58.200 -0.016 0.000 1.141 144 S CB 1.570 64.760 63.200 -0.017 0.000 1.122 144 S HN 0.127 nan 8.310 nan 0.000 0.475 145 P HA -0.133 nan 4.420 nan 0.000 0.221 145 P C 1.631 178.913 177.300 -0.030 0.000 1.150 145 P CA 0.643 63.731 63.100 -0.020 0.000 0.800 145 P CB 0.128 31.818 31.700 -0.017 0.000 0.787 146 E N -0.706 119.475 120.200 -0.032 0.000 2.510 146 E HA -0.131 4.219 4.350 0.000 0.000 0.202 146 E C 1.187 177.758 176.600 -0.048 0.000 1.072 146 E CA 1.099 57.474 56.400 -0.040 0.000 0.883 146 E CB -0.614 29.065 29.700 -0.035 0.000 0.818 146 E HN 0.247 nan 8.360 nan 0.000 0.548 147 M N 0.989 120.563 119.600 -0.044 0.000 2.538 147 M HA 0.120 4.600 4.480 0.000 0.000 0.259 147 M C 0.768 177.034 176.300 -0.057 0.000 1.217 147 M CA 0.268 55.538 55.300 -0.049 0.000 1.131 147 M CB -0.034 32.543 32.600 -0.038 0.000 1.382 147 M HN 0.021 nan 8.290 nan 0.000 0.520 148 K N 1.547 121.920 120.400 -0.046 0.000 2.455 148 K HA 0.086 4.406 4.320 0.000 0.000 0.269 148 K C -0.480 176.071 176.600 -0.081 0.000 0.972 148 K CA 0.544 56.805 56.287 -0.042 0.000 0.938 148 K CB -0.121 32.367 32.500 -0.019 0.000 0.931 148 K HN -0.101 nan 8.250 nan 0.000 0.507 149 T N 2.021 116.515 114.554 -0.100 0.000 2.799 149 T HA 0.183 4.533 4.350 0.000 0.000 0.286 149 T C -0.452 174.095 174.700 -0.255 0.000 0.973 149 T CA -0.867 61.092 62.100 -0.235 0.000 1.035 149 T CB 0.465 69.119 68.868 -0.356 0.000 0.932 149 T HN 0.452 nan 8.240 nan 0.000 0.469 150 N N 2.743 121.281 118.700 -0.270 0.000 2.457 150 N HA 0.330 5.070 4.740 0.000 0.000 0.250 150 N C -1.017 174.485 175.510 -0.013 0.000 0.982 150 N CA -0.202 52.785 53.050 -0.106 0.000 0.941 150 N CB 0.775 39.190 38.487 -0.120 0.000 1.120 150 N HN 0.460 nan 8.380 nan 0.000 0.505 151 F N 0.376 120.487 119.950 0.269 0.000 2.394 151 F HA 0.512 5.040 4.527 0.000 0.000 0.340 151 F C 1.365 177.319 175.800 0.256 0.000 1.105 151 F CA -0.446 57.723 58.000 0.282 0.000 1.124 151 F CB 1.591 40.673 39.000 0.137 0.000 1.145 151 F HN 0.302 nan 8.300 nan 0.000 0.505 152 G N 3.250 112.169 108.800 0.198 0.000 2.519 152 G HA2 0.751 4.711 3.960 0.000 0.000 0.307 152 G HA3 0.751 4.711 3.960 0.000 0.000 0.307 152 G C -1.515 173.353 174.900 -0.054 0.000 1.266 152 G CA -0.646 44.281 45.100 -0.288 0.000 0.970 152 G HN 0.551 nan 8.290 nan 0.000 0.481 153 I N 0.422 121.014 120.570 0.036 0.000 2.608 153 I HA 0.526 4.696 4.170 0.000 0.000 0.295 153 I C -1.526 174.681 176.117 0.151 0.000 1.049 153 I CA -0.795 60.552 61.300 0.079 0.000 1.063 153 I CB 2.501 40.572 38.000 0.118 0.000 1.248 153 I HN 0.391 nan 8.210 nan 0.000 0.424 154 F N 7.395 127.281 119.950 -0.105 0.000 2.585 154 F HA 0.671 5.198 4.527 0.000 0.000 0.319 154 F C -1.228 174.476 175.800 -0.161 0.000 1.165 154 F CA -0.961 56.959 58.000 -0.133 0.000 0.949 154 F CB 1.411 40.315 39.000 -0.160 0.000 1.218 154 F HN 0.106 nan 8.300 nan 0.000 0.453 155 V N 5.394 124.924 119.914 -0.641 0.000 2.841 155 V HA 0.487 4.607 4.120 0.000 0.000 0.310 155 V C 0.257 175.940 176.094 -0.685 0.000 1.090 155 V CA -0.875 61.005 62.300 -0.699 0.000 0.930 155 V CB 1.613 33.233 31.823 -0.339 0.000 1.014 155 V HN 0.903 nan 8.190 nan 0.000 0.425 156 L N 1.269 122.105 121.223 -0.646 0.000 1.994 156 L HA 0.122 4.462 4.340 0.000 0.000 0.208 156 L C 0.945 177.703 176.870 -0.186 0.000 1.071 156 L CA 1.596 56.181 54.840 -0.426 0.000 0.745 156 L CB -0.338 41.393 42.059 -0.547 0.000 0.892 156 L HN 0.769 nan 8.230 nan 0.000 0.431 157 H N -1.594 117.371 119.070 -0.174 0.000 2.572 157 H HA 0.317 4.874 4.556 0.000 0.000 0.359 157 H C -1.123 174.115 175.328 -0.149 0.000 1.134 157 H CA -0.941 54.994 56.048 -0.189 0.000 1.187 157 H CB 2.109 31.667 29.762 -0.341 0.000 1.597 157 H HN -0.130 nan 8.280 nan 0.000 0.524 158 D N 2.187 122.609 120.400 0.037 0.000 2.421 158 D HA 0.138 4.778 4.640 0.000 0.000 0.254 158 D C -0.920 175.397 176.300 0.029 0.000 1.238 158 D CA -0.753 53.288 54.000 0.068 0.000 0.919 158 D CB 0.633 41.539 40.800 0.177 0.000 1.152 158 D HN 0.306 nan 8.370 nan 0.000 0.552 159 K N 2.339 122.746 120.400 0.011 0.000 2.401 159 K HA 0.107 4.427 4.320 0.000 0.000 0.278 159 K C 0.231 176.853 176.600 0.036 0.000 1.018 159 K CA -0.100 56.198 56.287 0.018 0.000 0.981 159 K CB 0.658 33.188 32.500 0.049 0.000 0.933 159 K HN 0.477 nan 8.250 nan 0.000 0.477 160 Q N 3.964 123.783 119.800 0.033 0.000 2.503 160 Q HA 0.180 4.520 4.340 0.000 0.000 0.227 160 Q C -0.782 175.236 176.000 0.030 0.000 1.109 160 Q CA -0.423 55.397 55.803 0.027 0.000 0.922 160 Q CB 0.059 28.809 28.738 0.020 0.000 1.249 160 Q HN 0.461 nan 8.270 nan 0.000 0.530 161 K N 0.270 120.687 120.400 0.029 0.000 2.556 161 K HA 0.578 4.898 4.320 0.000 0.000 0.274 161 K C -3.065 173.547 176.600 0.020 0.000 0.966 161 K CA -2.056 54.249 56.287 0.030 0.000 0.865 161 K CB 1.412 33.940 32.500 0.047 0.000 1.444 161 K HN 0.105 nan 8.250 nan 0.000 0.433 162 P HA 0.027 nan 4.420 nan 0.000 0.267 162 P C -0.797 176.508 177.300 0.009 0.000 1.209 162 P CA -0.107 62.997 63.100 0.007 0.000 0.763 162 P CB 0.583 32.286 31.700 0.006 0.000 0.816 163 K N 2.818 123.217 120.400 -0.003 0.000 2.525 163 K HA 0.239 4.559 4.320 0.000 0.000 0.262 163 K C 0.920 177.514 176.600 -0.011 0.000 1.049 163 K CA -0.280 56.005 56.287 -0.004 0.000 0.961 163 K CB 0.446 32.934 32.500 -0.019 0.000 1.258 163 K HN 0.412 nan 8.250 nan 0.000 0.501 164 K N -0.873 119.515 120.400 -0.021 0.000 2.582 164 K HA 0.337 4.657 4.320 0.000 0.000 0.204 164 K C -0.820 175.725 176.600 -0.092 0.000 1.221 164 K CA -0.138 56.130 56.287 -0.031 0.000 1.048 164 K CB 1.530 34.033 32.500 0.005 0.000 1.011 164 K HN 0.546 nan 8.250 nan 0.000 0.597 165 A N 1.220 123.955 122.820 -0.141 0.000 2.565 165 A HA 0.381 4.701 4.320 0.000 0.000 0.298 165 A C -1.898 175.566 177.584 -0.200 0.000 1.062 165 A CA -0.932 50.900 52.037 -0.341 0.000 0.723 165 A CB 1.095 19.799 19.000 -0.492 0.000 1.282 165 A HN 0.006 nan 8.150 nan 0.000 0.400 166 D N 0.962 121.258 120.400 -0.173 0.000 2.326 166 D HA 0.651 5.291 4.640 0.000 0.000 0.251 166 D C -0.489 175.869 176.300 0.097 0.000 1.023 166 D CA -0.113 53.871 54.000 -0.027 0.000 0.966 166 D CB 1.835 42.613 40.800 -0.037 0.000 1.156 166 D HN 0.442 nan 8.370 nan 0.000 0.494 167 L N 1.249 122.477 121.223 0.008 0.000 2.342 167 L HA 0.304 4.644 4.340 0.000 0.000 0.271 167 L C -2.131 174.717 176.870 -0.036 0.000 1.008 167 L CA -1.968 52.867 54.840 -0.009 0.000 0.818 167 L CB 2.096 44.123 42.059 -0.054 0.000 1.296 167 L HN 0.101 nan 8.230 nan 0.000 0.427 168 P HA -0.095 nan 4.420 nan 0.000 0.247 168 P C 0.520 177.797 177.300 -0.038 0.000 1.147 168 P CA 0.178 63.267 63.100 -0.018 0.000 0.964 168 P CB 0.555 32.257 31.700 0.003 0.000 0.944 169 A N 3.895 126.687 122.820 -0.047 0.000 2.067 169 A HA -0.276 4.044 4.320 0.000 0.000 0.224 169 A C 2.230 179.784 177.584 -0.049 0.000 1.172 169 A CA 1.994 53.994 52.037 -0.061 0.000 0.662 169 A CB -0.927 18.046 19.000 -0.047 0.000 0.814 169 A HN 0.561 nan 8.150 nan 0.000 0.468 170 E N -1.074 119.110 120.200 -0.027 0.000 2.072 170 E HA -0.186 4.164 4.350 0.000 0.000 0.191 170 E C 2.029 178.622 176.600 -0.012 0.000 0.985 170 E CA 1.358 57.749 56.400 -0.014 0.000 0.801 170 E CB -0.179 29.522 29.700 0.001 0.000 0.750 170 E HN 0.767 nan 8.360 nan 0.000 0.452 171 M N 0.307 119.904 119.600 -0.005 0.000 2.287 171 M HA -0.057 4.423 4.480 0.000 0.000 0.266 171 M C 1.593 177.878 176.300 -0.025 0.000 1.079 171 M CA 0.636 55.942 55.300 0.011 0.000 1.146 171 M CB 0.175 32.805 32.600 0.051 0.000 1.374 171 M HN 0.138 nan 8.290 nan 0.000 0.435 172 L N 1.716 122.883 121.223 -0.093 0.000 2.737 172 L HA 0.015 4.356 4.340 0.000 0.000 0.246 172 L C 0.684 177.455 176.870 -0.164 0.000 1.153 172 L CA 1.098 55.795 54.840 -0.238 0.000 0.920 172 L CB -1.000 40.886 42.059 -0.289 0.000 1.090 172 L HN 0.473 nan 8.230 nan 0.000 0.430 173 N N -2.261 116.392 118.700 -0.079 0.000 2.011 173 N HA 0.014 4.754 4.740 0.000 0.000 0.228 173 N C -0.328 175.160 175.510 -0.037 0.000 1.378 173 N CA -0.140 52.878 53.050 -0.053 0.000 0.852 173 N CB 0.431 38.890 38.487 -0.046 0.000 1.111 173 N HN 0.132 nan 8.380 nan 0.000 0.497 174 D N 1.091 121.466 120.400 -0.043 0.000 2.313 174 D HA 0.102 4.742 4.640 0.000 0.000 0.239 174 D C 0.087 176.313 176.300 -0.124 0.000 1.142 174 D CA -0.120 53.847 54.000 -0.055 0.000 0.847 174 D CB 0.921 41.699 40.800 -0.036 0.000 1.082 174 D HN 0.007 nan 8.370 nan 0.000 0.480 175 K N 2.748 123.087 120.400 -0.102 0.000 2.632 175 K HA 0.039 4.359 4.320 0.000 0.000 0.196 175 K C 0.097 176.541 176.600 -0.260 0.000 1.023 175 K CA 0.135 56.336 56.287 -0.144 0.000 1.098 175 K CB -0.099 32.380 32.500 -0.035 0.000 0.862 175 K HN 0.378 nan 8.250 nan 0.000 0.504 176 N N 0.199 118.699 118.700 -0.333 0.000 2.307 176 N HA 0.122 4.862 4.740 0.000 0.000 0.248 176 N C 0.561 175.891 175.510 -0.300 0.000 1.322 176 N CA -0.112 52.801 53.050 -0.227 0.000 0.861 176 N CB 0.948 39.495 38.487 0.099 0.000 1.303 176 N HN 0.051 nan 8.380 nan 0.000 0.498 177 R N -0.594 119.527 120.500 -0.630 0.000 2.756 177 R HA 0.155 4.495 4.340 0.000 0.000 0.170 177 R C -0.299 175.747 176.300 -0.424 0.000 0.800 177 R CA 0.136 56.061 56.100 -0.290 0.000 1.052 177 R CB 0.528 30.810 30.300 -0.030 0.000 1.437 177 R HN 0.077 nan 8.270 nan 0.000 0.607 178 Y N 1.843 121.824 120.300 -0.533 0.000 2.721 178 Y HA 0.392 4.942 4.550 0.000 0.000 0.328 178 Y C -1.243 174.472 175.900 -0.308 0.000 1.003 178 Y CA -1.143 56.781 58.100 -0.293 0.000 1.275 178 Y CB 0.022 38.401 38.460 -0.133 0.000 1.097 178 Y HN -0.179 nan 8.280 nan 0.000 0.514 179 F N 4.692 124.512 119.950 -0.217 0.000 2.390 179 F HA 0.632 5.159 4.527 0.000 0.000 0.361 179 F C 0.291 176.008 175.800 -0.140 0.000 1.124 179 F CA -0.821 57.102 58.000 -0.128 0.000 1.149 179 F CB 0.830 39.763 39.000 -0.113 0.000 1.160 179 F HN 0.548 nan 8.300 nan 0.000 0.501 180 A N 2.458 125.288 122.820 0.016 0.000 2.285 180 A HA 0.720 5.040 4.320 0.000 0.000 0.310 180 A C 0.961 178.629 177.584 0.140 0.000 1.266 180 A CA -0.155 51.884 52.037 0.003 0.000 0.832 180 A CB 0.721 19.704 19.000 -0.029 0.000 1.163 180 A HN 0.918 nan 8.150 nan 0.000 0.499 181 A N 2.718 125.669 122.820 0.220 0.000 1.882 181 A HA -0.131 4.189 4.320 0.000 0.000 0.220 181 A C 1.224 178.881 177.584 0.122 0.000 1.253 181 A CA 2.298 54.461 52.037 0.210 0.000 0.664 181 A CB -0.242 18.895 19.000 0.228 0.000 0.838 181 A HN 0.778 nan 8.150 nan 0.000 0.460 182 K N -2.333 118.137 120.400 0.117 0.000 2.527 182 K HA 0.435 4.755 4.320 0.000 0.000 0.260 182 K C -1.438 175.179 176.600 0.028 0.000 0.937 182 K CA -0.394 55.923 56.287 0.051 0.000 0.826 182 K CB 1.835 34.344 32.500 0.015 0.000 1.359 182 K HN 0.205 nan 8.250 nan 0.000 0.434 183 T N 2.057 116.617 114.554 0.009 0.000 2.889 183 T HA 0.434 4.784 4.350 0.000 0.000 0.291 183 T C -0.611 174.064 174.700 -0.043 0.000 0.995 183 T CA -0.593 61.510 62.100 0.004 0.000 1.092 183 T CB 0.899 69.781 68.868 0.024 0.000 0.954 183 T HN 0.394 nan 8.240 nan 0.000 0.506 184 V N 1.012 120.889 119.914 -0.063 0.000 3.049 184 V HA 0.740 4.860 4.120 0.000 0.000 0.309 184 V C -2.839 173.274 176.094 0.032 0.000 1.148 184 V CA -3.039 59.231 62.300 -0.050 0.000 0.990 184 V CB 1.858 33.576 31.823 -0.176 0.000 1.039 184 V HN 0.599 nan 8.190 nan 0.000 0.430 185 P HA 0.016 nan 4.420 nan 0.000 0.268 185 P C -0.426 176.945 177.300 0.118 0.000 1.208 185 P CA 0.292 63.434 63.100 0.069 0.000 0.777 185 P CB 0.495 32.221 31.700 0.042 0.000 0.875 186 D N 2.551 123.004 120.400 0.088 0.000 2.479 186 D HA 0.026 4.666 4.640 0.000 0.000 0.253 186 D C -0.094 176.268 176.300 0.104 0.000 1.278 186 D CA 0.648 54.714 54.000 0.109 0.000 1.145 186 D CB -0.447 40.400 40.800 0.078 0.000 1.118 186 D HN 0.203 nan 8.370 nan 0.000 0.513 187 K N 1.668 122.151 120.400 0.138 0.000 2.349 187 K HA 0.373 4.693 4.320 0.000 0.000 0.243 187 K C -0.687 175.916 176.600 0.004 0.000 1.058 187 K CA -1.084 55.191 56.287 -0.020 0.000 0.871 187 K CB 1.894 34.236 32.500 -0.264 0.000 1.337 187 K HN 0.260 nan 8.250 nan 0.000 0.469 188 W N 2.430 123.540 121.300 -0.317 0.000 2.376 188 W HA 0.325 4.985 4.660 0.000 0.000 0.312 188 W C -1.540 174.689 176.519 -0.484 0.000 1.060 188 W CA -0.389 56.824 57.345 -0.221 0.000 1.221 188 W CB 0.519 29.889 29.460 -0.150 0.000 1.281 188 W HN 0.469 nan 8.180 nan 0.000 0.456 189 Y N 3.806 123.626 120.300 -0.799 0.000 2.328 189 Y HA 0.485 5.035 4.550 0.000 0.000 0.337 189 Y C 0.586 175.940 175.900 -0.909 0.000 1.008 189 Y CA -0.763 56.881 58.100 -0.760 0.000 1.129 189 Y CB 1.266 39.321 38.460 -0.676 0.000 1.185 189 Y HN 0.442 nan 8.280 nan 0.000 0.476 190 A N 4.220 126.712 122.820 -0.547 0.000 2.253 190 A HA 0.564 4.884 4.320 0.000 0.000 0.316 190 A C -1.459 175.916 177.584 -0.350 0.000 1.327 190 A CA -0.576 51.301 52.037 -0.267 0.000 0.917 190 A CB -0.354 18.625 19.000 -0.034 0.000 1.162 190 A HN 0.678 nan 8.150 nan 0.000 0.535 191 Y N 4.229 124.378 120.300 -0.250 0.000 2.304 191 Y HA 0.275 4.825 4.550 0.000 0.000 0.328 191 Y C -1.012 174.258 175.900 -1.049 0.000 1.123 191 Y CA -1.718 55.923 58.100 -0.764 0.000 1.218 191 Y CB 0.543 38.245 38.460 -1.264 0.000 1.207 191 Y HN 0.586 nan 8.280 nan 0.000 0.495 192 P HA -0.288 nan 4.420 nan 0.000 0.222 192 P C 0.830 177.608 177.300 -0.869 0.000 1.159 192 P CA 2.521 64.870 63.100 -1.252 0.000 0.920 192 P CB -0.235 30.394 31.700 -1.784 0.000 0.793 193 W N 0.368 121.495 121.300 -0.288 0.000 3.096 193 W HA 0.164 4.824 4.660 0.000 0.000 0.241 193 W C 1.295 177.838 176.519 0.041 0.000 1.316 193 W CA 0.035 57.403 57.345 0.037 0.000 1.520 193 W CB -1.449 28.102 29.460 0.152 0.000 1.128 193 W HN 0.093 nan 8.180 nan 0.000 0.707 194 E N 0.240 120.355 120.200 -0.143 0.000 2.330 194 E HA 0.015 4.365 4.350 0.000 0.000 0.200 194 E C 0.790 177.417 176.600 0.045 0.000 0.922 194 E CA 0.061 56.488 56.400 0.045 0.000 0.935 194 E CB 0.033 29.765 29.700 0.053 0.000 0.917 194 E HN 0.054 nan 8.360 nan 0.000 0.491 195 S N 0.936 116.588 115.700 -0.080 0.000 2.562 195 S HA 0.011 4.481 4.470 0.000 0.000 0.281 195 S C 1.007 175.644 174.600 0.062 0.000 1.333 195 S CA 0.060 58.266 58.200 0.009 0.000 1.052 195 S CB 0.715 63.820 63.200 -0.157 0.000 0.884 195 S HN 0.273 nan 8.310 nan 0.000 0.506 196 T N 0.410 115.031 114.554 0.110 0.000 3.145 196 T HA 0.284 4.634 4.350 0.000 0.000 0.255 196 T C -0.126 174.633 174.700 0.098 0.000 1.039 196 T CA -0.338 61.819 62.100 0.095 0.000 0.928 196 T CB -0.055 68.863 68.868 0.084 0.000 1.029 196 T HN 0.546 nan 8.240 nan 0.000 0.554 197 D N 0.296 120.775 120.400 0.131 0.000 2.752 197 D HA 0.139 4.779 4.640 0.000 0.000 0.242 197 D C 0.577 176.985 176.300 0.180 0.000 1.295 197 D CA -0.454 53.635 54.000 0.148 0.000 0.846 197 D CB 0.601 41.499 40.800 0.163 0.000 1.454 197 D HN 0.065 nan 8.370 nan 0.000 0.535 198 I N 2.026 122.668 120.570 0.119 0.000 2.248 198 I HA -0.259 3.911 4.170 0.000 0.000 0.248 198 I C 1.924 178.113 176.117 0.120 0.000 1.107 198 I CA 1.594 62.953 61.300 0.098 0.000 1.373 198 I CB 0.183 38.256 38.000 0.120 0.000 1.055 198 I HN 0.281 nan 8.210 nan 0.000 0.418 199 V N 0.469 120.454 119.914 0.119 0.000 2.287 199 V HA -0.322 3.798 4.120 0.000 0.000 0.248 199 V C 2.305 178.456 176.094 0.095 0.000 1.053 199 V CA 2.377 64.736 62.300 0.098 0.000 1.027 199 V CB -1.344 30.535 31.823 0.093 0.000 0.646 199 V HN 0.544 nan 8.190 nan 0.000 0.447 200 F N 0.843 120.785 119.950 -0.012 0.000 2.051 200 F HA -0.196 4.331 4.527 0.000 0.000 0.296 200 F C 2.583 178.296 175.800 -0.146 0.000 1.122 200 F CA 2.263 60.215 58.000 -0.081 0.000 1.201 200 F CB -1.032 37.915 39.000 -0.087 0.000 0.978 200 F HN 0.221 nan 8.300 nan 0.000 0.472 201 H N 0.062 118.855 119.070 -0.461 0.000 2.292 201 H HA -0.193 4.363 4.556 0.000 0.000 0.292 201 H C 1.993 177.064 175.328 -0.429 0.000 1.100 201 H CA 2.474 58.184 56.048 -0.563 0.000 1.238 201 H CB -0.541 29.131 29.762 -0.150 0.000 1.355 201 H HN 0.335 nan 8.280 nan 0.000 0.484 202 T N 0.915 115.444 114.554 -0.042 0.000 2.674 202 T HA -0.136 4.214 4.350 0.000 0.000 0.265 202 T C 2.198 176.820 174.700 -0.131 0.000 1.039 202 T CA 1.298 63.383 62.100 -0.026 0.000 1.150 202 T CB -0.189 68.700 68.868 0.035 0.000 0.864 202 T HN 0.337 nan 8.240 nan 0.000 0.427 203 R N 0.224 120.627 120.500 -0.161 0.000 2.113 203 R HA -0.142 4.198 4.340 0.000 0.000 0.244 203 R C 2.470 178.628 176.300 -0.236 0.000 1.142 203 R CA 1.625 57.633 56.100 -0.152 0.000 0.953 203 R CB -0.301 29.933 30.300 -0.110 0.000 0.860 203 R HN 0.284 nan 8.270 nan 0.000 0.438 204 M N -0.067 119.239 119.600 -0.489 0.000 2.065 204 M HA -0.169 4.311 4.480 0.000 0.000 0.259 204 M C 2.499 178.653 176.300 -0.244 0.000 1.071 204 M CA 1.950 56.937 55.300 -0.521 0.000 1.109 204 M CB -1.417 30.449 32.600 -1.225 0.000 1.313 204 M HN 0.282 nan 8.290 nan 0.000 0.408 205 A N 0.655 123.342 122.820 -0.222 0.000 1.903 205 A HA -0.211 4.109 4.320 0.000 0.000 0.219 205 A C 2.203 179.770 177.584 -0.029 0.000 1.191 205 A CA 2.146 54.144 52.037 -0.065 0.000 0.638 205 A CB -1.146 17.837 19.000 -0.028 0.000 0.823 205 A HN 0.560 nan 8.150 nan 0.000 0.451 206 I N -0.804 119.742 120.570 -0.040 0.000 2.286 206 I HA -0.248 3.922 4.170 0.000 0.000 0.248 206 I C 2.311 178.421 176.117 -0.012 0.000 1.115 206 I CA 1.659 62.953 61.300 -0.010 0.000 1.392 206 I CB -0.550 37.443 38.000 -0.012 0.000 1.065 206 I HN 0.384 nan 8.210 nan 0.000 0.418 207 E N 0.539 120.717 120.200 -0.037 0.000 2.347 207 E HA -0.176 4.174 4.350 0.000 0.000 0.196 207 E C 1.661 178.253 176.600 -0.012 0.000 1.008 207 E CA 0.652 57.036 56.400 -0.026 0.000 0.852 207 E CB 0.080 29.753 29.700 -0.044 0.000 0.783 207 E HN 0.608 nan 8.360 nan 0.000 0.505 208 Q N -1.061 118.734 119.800 -0.009 0.000 2.282 208 Q HA 0.164 4.504 4.340 0.000 0.000 0.206 208 Q C 0.764 176.772 176.000 0.014 0.000 0.878 208 Q CA 0.328 56.130 55.803 -0.001 0.000 0.944 208 Q CB 1.349 30.083 28.738 -0.007 0.000 1.100 208 Q HN 0.289 nan 8.270 nan 0.000 0.509 209 G N 1.951 110.767 108.800 0.027 0.000 2.147 209 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 209 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 209 G C 0.114 175.066 174.900 0.086 0.000 1.005 209 G CA 0.102 45.234 45.100 0.054 0.000 0.713 209 G HN 0.283 nan 8.290 nan 0.000 0.515 210 N N 0.720 119.465 118.700 0.075 0.000 2.389 210 N HA 0.294 5.034 4.740 0.000 0.000 0.237 210 N C 0.285 175.873 175.510 0.130 0.000 1.148 210 N CA 0.557 53.673 53.050 0.110 0.000 0.854 210 N CB 0.567 39.098 38.487 0.074 0.000 1.115 210 N HN 0.702 nan 8.380 nan 0.000 0.492 211 D N -0.625 119.853 120.400 0.129 0.000 2.723 211 D HA 0.359 4.999 4.640 0.000 0.000 0.247 211 D C 0.342 176.699 176.300 0.095 0.000 1.134 211 D CA -0.782 53.278 54.000 0.101 0.000 1.099 211 D CB 1.319 42.156 40.800 0.061 0.000 1.287 211 D HN 0.049 nan 8.370 nan 0.000 0.634 212 I N -0.830 119.739 120.570 -0.002 0.000 3.141 212 I HA 0.080 4.250 4.170 0.000 0.000 0.295 212 I C -0.227 175.868 176.117 -0.036 0.000 1.252 212 I CA 0.126 61.337 61.300 -0.148 0.000 1.406 212 I CB 0.083 38.019 38.000 -0.107 0.000 1.333 212 I HN 0.443 nan 8.210 nan 0.000 0.594 213 F N 3.225 123.209 119.950 0.057 0.000 2.779 213 F HA 0.634 5.161 4.527 0.000 0.000 0.345 213 F C -0.708 175.113 175.800 0.035 0.000 1.270 213 F CA -0.910 57.116 58.000 0.043 0.000 1.074 213 F CB -0.730 38.296 39.000 0.043 0.000 1.268 213 F HN 0.253 nan 8.300 nan 0.000 0.508 214 I N 3.432 124.008 120.570 0.010 0.000 2.651 214 I HA 0.301 4.471 4.170 0.000 0.000 0.287 214 I C -2.202 173.913 176.117 -0.004 0.000 1.244 214 I CA -1.669 59.656 61.300 0.040 0.000 1.061 214 I CB 2.359 40.361 38.000 0.004 0.000 1.286 214 I HN -0.129 nan 8.210 nan 0.000 0.434 215 P HA 0.153 nan 4.420 nan 0.000 0.281 215 P C 0.015 177.323 177.300 0.012 0.000 1.274 215 P CA 0.016 63.126 63.100 0.017 0.000 0.794 215 P CB 1.126 32.841 31.700 0.025 0.000 1.201 216 E N -0.409 119.799 120.200 0.013 0.000 4.616 216 E HA 0.087 4.437 4.350 0.000 0.000 0.487 216 E C 0.352 176.964 176.600 0.020 0.000 1.290 216 E CA -0.074 56.335 56.400 0.015 0.000 3.081 216 E CB 0.111 29.818 29.700 0.012 0.000 1.792 216 E HN 0.450 nan 8.360 nan 0.000 0.672 217 Q N 0.000 119.811 119.800 0.019 0.000 2.315 217 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 217 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 217 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 217 Q HN 0.000 nan 8.270 nan 0.000 0.481