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 1boo_1_A DATA FIRST_RESID 16 DATA SEQUENCE NFGKKPAYTT SNGSMYIGDS LELLESFPEE SISLVMTSPP FALQRKKEYG DATA SEQUENCE NLEQHEYVDW FLSFAKVVNK KLKPDGSFVV DFGGAYMKGV PARSIYNFRV DATA SEQUENCE LIRMIDEVGF FLAEDFYWFN PSKLPSPIEW VNKRKIRVKD AVNTVWWFSK DATA SEQUENCE TEWPKSDITK VLAXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XSIPPNLLQI SNSESNGQYL ANCKLMGIKA HPARFPAKLP EFFIRMLTEP DATA SEQUENCE DDLVVDIFGG SNTTGLVAER ESRKWISFEM KPEYVAASAF RFLDNNISEE DATA SEQUENCE KITDIYNRIL NGESLDLNSI 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 16 N HA 0.000 nan 4.740 nan 0.000 0.220 16 N C 0.000 175.147 175.510 -0.604 0.000 1.280 16 N CA 0.000 52.780 53.050 -0.451 0.000 0.885 16 N CB 0.000 38.055 38.487 -0.720 0.000 1.341 17 F N 1.384 121.215 119.950 -0.198 0.000 2.375 17 F HA 0.521 5.047 4.527 -0.001 0.000 0.313 17 F C 2.136 177.861 175.800 -0.124 0.000 1.176 17 F CA -0.019 57.821 58.000 -0.267 0.000 1.142 17 F CB 0.510 39.192 39.000 -0.530 0.000 1.275 17 F HN 0.039 nan 8.300 nan 0.000 0.544 18 G N 0.204 109.027 108.800 0.039 0.000 3.061 18 G HA2 0.078 4.038 3.960 -0.001 0.000 0.208 18 G HA3 0.078 4.038 3.960 -0.001 0.000 0.208 18 G C 0.182 175.125 174.900 0.072 0.000 1.175 18 G CA 0.205 45.319 45.100 0.024 0.000 0.812 18 G HN 0.483 nan 8.290 nan 0.000 0.523 19 K N -0.632 119.866 120.400 0.164 0.000 2.318 19 K HA 0.538 4.857 4.320 -0.001 0.000 0.265 19 K C -0.838 175.911 176.600 0.248 0.000 1.055 19 K CA -0.889 55.506 56.287 0.180 0.000 0.896 19 K CB 1.338 33.955 32.500 0.196 0.000 1.479 19 K HN -0.095 nan 8.250 nan 0.000 0.449 20 K N 2.119 122.589 120.400 0.116 0.000 2.221 20 K HA 0.395 4.714 4.320 -0.001 0.000 0.258 20 K C -2.508 173.935 176.600 -0.261 0.000 0.944 20 K CA -2.027 54.252 56.287 -0.014 0.000 0.823 20 K CB 1.740 34.223 32.500 -0.029 0.000 1.113 20 K HN 0.457 nan 8.250 nan 0.000 0.431 21 P HA -0.067 nan 4.420 nan 0.000 0.267 21 P C 0.101 177.151 177.300 -0.417 0.000 1.200 21 P CA 0.169 62.699 63.100 -0.950 0.000 0.772 21 P CB 0.909 32.043 31.700 -0.943 0.000 0.855 22 A N 3.397 126.021 122.820 -0.327 0.000 1.877 22 A HA -0.069 4.251 4.320 -0.001 0.000 0.216 22 A C 0.817 178.410 177.584 0.015 0.000 1.186 22 A CA 1.579 53.559 52.037 -0.095 0.000 0.620 22 A CB -1.050 17.950 19.000 -0.001 0.000 0.822 22 A HN 0.757 nan 8.150 nan 0.000 0.443 23 Y N -4.317 115.904 120.300 -0.132 0.000 2.609 23 Y HA 0.710 5.259 4.550 -0.001 0.000 0.336 23 Y C -0.768 175.035 175.900 -0.162 0.000 1.129 23 Y CA -1.010 57.027 58.100 -0.105 0.000 1.040 23 Y CB 0.632 39.069 38.460 -0.039 0.000 1.310 23 Y HN -0.149 nan 8.280 nan 0.000 0.460 24 T N 1.736 116.326 114.554 0.059 0.000 2.909 24 T HA 0.684 5.034 4.350 -0.001 0.000 0.299 24 T C -0.548 174.137 174.700 -0.025 0.000 1.073 24 T CA -0.352 61.682 62.100 -0.109 0.000 0.999 24 T CB 1.830 70.612 68.868 -0.142 0.000 1.098 24 T HN 1.041 nan 8.240 nan 0.000 0.477 25 T N -1.583 112.900 114.554 -0.119 0.000 2.693 25 T HA 0.523 4.872 4.350 -0.001 0.000 0.278 25 T C 1.411 176.070 174.700 -0.068 0.000 0.994 25 T CA -0.414 61.658 62.100 -0.046 0.000 1.033 25 T CB 0.876 69.727 68.868 -0.028 0.000 1.342 25 T HN 0.258 nan 8.240 nan 0.000 0.538 26 S N 1.681 117.387 115.700 0.009 0.000 2.369 26 S HA -0.160 4.309 4.470 -0.001 0.000 0.225 26 S C 1.673 176.248 174.600 -0.041 0.000 1.043 26 S CA 1.875 60.080 58.200 0.007 0.000 1.074 26 S CB -0.705 62.533 63.200 0.062 0.000 0.962 26 S HN 0.793 nan 8.310 nan 0.000 0.433 27 N N 0.917 119.601 118.700 -0.027 0.000 2.325 27 N HA 0.277 5.016 4.740 -0.001 0.000 0.182 27 N C 0.645 175.871 175.510 -0.473 0.000 1.088 27 N CA 0.604 53.593 53.050 -0.103 0.000 0.879 27 N CB 0.646 39.188 38.487 0.093 0.000 0.983 27 N HN 0.467 nan 8.380 nan 0.000 0.471 28 G N -0.671 107.609 108.800 -0.867 0.000 2.634 28 G HA2 0.535 4.494 3.960 -0.001 0.000 0.309 28 G HA3 0.535 4.494 3.960 -0.001 0.000 0.309 28 G C -1.716 172.314 174.900 -1.449 0.000 1.299 28 G CA -0.345 43.795 45.100 -1.601 0.000 0.798 28 G HN 0.151 nan 8.290 nan 0.000 0.490 29 S N -1.600 113.182 115.700 -1.530 0.000 2.537 29 S HA 0.676 5.146 4.470 -0.001 0.000 0.271 29 S C -0.910 173.385 174.600 -0.508 0.000 1.148 29 S CA -0.571 57.114 58.200 -0.859 0.000 0.868 29 S CB 1.771 64.664 63.200 -0.511 0.000 1.115 29 S HN 1.083 nan 8.310 nan 0.000 0.461 30 M N 2.729 122.029 119.600 -0.500 0.000 2.364 30 M HA 0.666 5.145 4.480 -0.001 0.000 0.334 30 M C -2.146 173.969 176.300 -0.307 0.000 1.107 30 M CA -0.470 54.695 55.300 -0.225 0.000 0.988 30 M CB 1.130 33.493 32.600 -0.395 0.000 1.673 30 M HN 0.835 nan 8.290 nan 0.000 0.441 31 Y N 3.749 124.011 120.300 -0.063 0.000 2.487 31 Y HA 0.584 5.133 4.550 -0.001 0.000 0.337 31 Y C -0.349 175.593 175.900 0.069 0.000 1.076 31 Y CA -0.787 57.313 58.100 0.000 0.000 1.115 31 Y CB 1.393 39.869 38.460 0.027 0.000 1.235 31 Y HN 0.527 nan 8.280 nan 0.000 0.468 32 I N 1.892 122.572 120.570 0.184 0.000 2.359 32 I HA 0.691 4.860 4.170 -0.001 0.000 0.294 32 I C 0.403 176.603 176.117 0.138 0.000 0.987 32 I CA 0.108 61.495 61.300 0.146 0.000 1.225 32 I CB 1.044 39.094 38.000 0.083 0.000 1.366 32 I HN 0.816 nan 8.210 nan 0.000 0.466 33 G N 4.695 113.576 108.800 0.135 0.000 2.359 33 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.293 33 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.293 33 G C -2.000 172.957 174.900 0.096 0.000 1.300 33 G CA -0.828 44.322 45.100 0.083 0.000 0.888 33 G HN 0.474 nan 8.290 nan 0.000 0.541 34 D N -0.043 120.391 120.400 0.056 0.000 2.316 34 D HA 0.459 5.099 4.640 -0.001 0.000 0.245 34 D C 1.834 178.139 176.300 0.007 0.000 1.171 34 D CA 0.480 54.544 54.000 0.107 0.000 0.856 34 D CB 1.450 42.307 40.800 0.095 0.000 1.090 34 D HN 0.566 nan 8.370 nan 0.000 0.476 35 S N 3.469 119.239 115.700 0.117 0.000 2.423 35 S HA -0.200 4.269 4.470 -0.001 0.000 0.231 35 S C 1.840 176.444 174.600 0.006 0.000 1.014 35 S CA 0.194 58.389 58.200 -0.009 0.000 0.965 35 S CB -0.239 63.079 63.200 0.198 0.000 0.785 35 S HN 0.506 nan 8.310 nan 0.000 0.495 36 L N 1.331 122.583 121.223 0.048 0.000 2.456 36 L HA 0.147 4.486 4.340 -0.001 0.000 0.224 36 L C 2.005 178.750 176.870 -0.208 0.000 1.148 36 L CA 1.448 56.110 54.840 -0.295 0.000 0.825 36 L CB -0.414 41.202 42.059 -0.739 0.000 0.937 36 L HN 0.328 nan 8.230 nan 0.000 0.450 37 E N -1.214 118.891 120.200 -0.158 0.000 2.110 37 E HA 0.005 4.354 4.350 -0.001 0.000 0.193 37 E C 2.120 178.613 176.600 -0.179 0.000 0.950 37 E CA 0.492 56.805 56.400 -0.146 0.000 0.840 37 E CB -0.146 29.486 29.700 -0.114 0.000 0.809 37 E HN 0.367 nan 8.360 nan 0.000 0.465 38 L N 1.315 122.352 121.223 -0.310 0.000 2.079 38 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 38 L C 2.489 179.209 176.870 -0.249 0.000 1.081 38 L CA 0.935 55.495 54.840 -0.467 0.000 0.752 38 L CB -0.505 40.848 42.059 -1.177 0.000 0.896 38 L HN 0.210 nan 8.230 nan 0.000 0.433 39 L N -0.355 120.800 121.223 -0.112 0.000 2.043 39 L HA -0.236 4.103 4.340 -0.001 0.000 0.212 39 L C 2.641 179.654 176.870 0.237 0.000 1.075 39 L CA 1.204 56.206 54.840 0.270 0.000 0.752 39 L CB -0.572 41.577 42.059 0.150 0.000 0.891 39 L HN 0.317 nan 8.230 nan 0.000 0.432 40 E N -0.380 119.844 120.200 0.039 0.000 2.331 40 E HA -0.171 4.178 4.350 -0.001 0.000 0.199 40 E C 2.153 178.734 176.600 -0.032 0.000 1.008 40 E CA 1.180 57.580 56.400 -0.001 0.000 0.843 40 E CB -0.193 29.474 29.700 -0.054 0.000 0.761 40 E HN 0.450 nan 8.360 nan 0.000 0.507 41 S N 0.216 115.859 115.700 -0.095 0.000 2.527 41 S HA 0.031 4.500 4.470 -0.001 0.000 0.222 41 S C 0.397 174.761 174.600 -0.395 0.000 0.985 41 S CA -0.025 57.990 58.200 -0.307 0.000 0.921 41 S CB -0.090 62.800 63.200 -0.516 0.000 0.772 41 S HN 0.074 nan 8.310 nan 0.000 0.529 42 F N 2.572 122.447 119.950 -0.125 0.000 2.443 42 F HA 0.319 4.845 4.527 -0.001 0.000 0.353 42 F C -1.720 174.029 175.800 -0.085 0.000 1.101 42 F CA -2.369 55.581 58.000 -0.084 0.000 1.226 42 F CB -0.014 39.015 39.000 0.048 0.000 1.140 42 F HN -0.003 nan 8.300 nan 0.000 0.557 43 P HA -0.011 nan 4.420 nan 0.000 0.286 43 P C -0.739 176.604 177.300 0.071 0.000 1.278 43 P CA -0.097 63.036 63.100 0.055 0.000 0.785 43 P CB 0.441 32.160 31.700 0.031 0.000 1.269 44 E N -0.294 119.925 120.200 0.031 0.000 2.227 44 E HA 0.135 4.484 4.350 -0.001 0.000 0.268 44 E C -0.440 176.166 176.600 0.010 0.000 0.990 44 E CA -0.608 55.800 56.400 0.014 0.000 0.856 44 E CB 0.470 30.169 29.700 -0.002 0.000 1.159 44 E HN 0.346 nan 8.360 nan 0.000 0.401 45 E N 0.350 120.548 120.200 -0.004 0.000 2.183 45 E HA -0.234 4.116 4.350 -0.001 0.000 0.196 45 E C 0.189 176.794 176.600 0.008 0.000 1.364 45 E CA 0.583 56.983 56.400 -0.000 0.000 0.700 45 E CB -1.417 28.286 29.700 0.006 0.000 1.106 45 E HN 0.555 nan 8.360 nan 0.000 0.347 46 S N -1.269 114.430 115.700 -0.001 0.000 2.670 46 S HA 0.194 4.663 4.470 -0.001 0.000 0.241 46 S C 0.815 175.406 174.600 -0.015 0.000 1.077 46 S CA -0.393 57.818 58.200 0.019 0.000 0.899 46 S CB 0.421 63.669 63.200 0.081 0.000 0.835 46 S HN 0.268 nan 8.310 nan 0.000 0.481 47 I N 2.747 123.259 120.570 -0.097 0.000 2.428 47 I HA 0.287 4.456 4.170 -0.001 0.000 0.289 47 I C 0.742 176.840 176.117 -0.031 0.000 1.019 47 I CA -0.355 60.870 61.300 -0.126 0.000 1.351 47 I CB 1.651 39.481 38.000 -0.283 0.000 1.412 47 I HN 0.141 nan 8.210 nan 0.000 0.513 48 S N 5.113 120.814 115.700 0.003 0.000 2.441 48 S HA 0.189 4.658 4.470 -0.001 0.000 0.224 48 S C 0.050 174.694 174.600 0.074 0.000 1.043 48 S CA 0.155 58.384 58.200 0.048 0.000 0.948 48 S CB 0.203 63.433 63.200 0.050 0.000 0.810 48 S HN 0.491 nan 8.310 nan 0.000 0.504 49 L N 1.409 122.662 121.223 0.050 0.000 2.516 49 L HA 0.580 4.919 4.340 -0.001 0.000 0.267 49 L C -1.674 175.229 176.870 0.054 0.000 0.957 49 L CA -0.447 54.440 54.840 0.078 0.000 0.860 49 L CB 1.921 44.014 42.059 0.057 0.000 1.265 49 L HN -0.121 nan 8.230 nan 0.000 0.403 50 V N 6.111 126.092 119.914 0.112 0.000 2.347 50 V HA 0.577 4.696 4.120 -0.001 0.000 0.280 50 V C -0.105 176.115 176.094 0.210 0.000 1.021 50 V CA -0.265 62.094 62.300 0.098 0.000 0.847 50 V CB 1.460 33.287 31.823 0.006 0.000 0.990 50 V HN 0.891 nan 8.190 nan 0.000 0.444 51 M N 6.888 126.552 119.600 0.107 0.000 2.134 51 M HA 0.725 5.204 4.480 -0.001 0.000 0.310 51 M C -0.339 176.027 176.300 0.109 0.000 0.966 51 M CA 0.268 55.603 55.300 0.059 0.000 0.922 51 M CB 1.667 34.252 32.600 -0.025 0.000 1.537 51 M HN 0.777 nan 8.290 nan 0.000 0.424 52 T N 0.324 114.959 114.554 0.135 0.000 2.754 52 T HA 0.833 5.182 4.350 -0.001 0.000 0.296 52 T C -0.932 173.876 174.700 0.181 0.000 1.205 52 T CA -0.544 61.682 62.100 0.211 0.000 1.009 52 T CB 1.509 70.543 68.868 0.277 0.000 1.368 52 T HN 0.753 nan 8.240 nan 0.000 0.509 53 S N -0.128 115.697 115.700 0.208 0.000 2.620 53 S HA 0.591 5.060 4.470 -0.001 0.000 0.244 53 S C -3.232 171.438 174.600 0.116 0.000 1.192 53 S CA -1.070 57.182 58.200 0.085 0.000 1.148 53 S CB 0.658 63.963 63.200 0.175 0.000 1.106 53 S HN 0.610 nan 8.310 nan 0.000 0.474 54 P HA 0.164 nan 4.420 nan 0.000 0.267 54 P C -2.363 174.970 177.300 0.055 0.000 1.201 54 P CA -0.675 62.427 63.100 0.003 0.000 0.775 54 P CB -0.068 31.824 31.700 0.319 0.000 0.854 55 P HA 0.155 nan 4.420 nan 0.000 0.280 55 P C -1.351 176.054 177.300 0.175 0.000 1.300 55 P CA 0.148 63.267 63.100 0.032 0.000 0.785 55 P CB -0.017 31.641 31.700 -0.070 0.000 0.874 56 F N 4.065 124.047 119.950 0.054 0.000 2.427 56 F HA 0.629 5.156 4.527 -0.001 0.000 0.348 56 F C -1.234 174.508 175.800 -0.097 0.000 1.125 56 F CA -0.558 57.430 58.000 -0.019 0.000 0.989 56 F CB 1.482 40.361 39.000 -0.202 0.000 1.165 56 F HN 0.457 nan 8.300 nan 0.000 0.442 57 A N 6.731 129.079 122.820 -0.787 0.000 2.476 57 A HA 0.534 4.853 4.320 -0.001 0.000 0.280 57 A C -0.536 176.570 177.584 -0.797 0.000 1.081 57 A CA -0.766 50.852 52.037 -0.699 0.000 0.753 57 A CB 0.421 19.230 19.000 -0.319 0.000 1.248 57 A HN 0.961 nan 8.150 nan 0.000 0.424 58 L N 0.777 121.496 121.223 -0.840 0.000 3.963 58 L HA -0.248 4.092 4.340 -0.001 0.000 0.522 58 L C 1.194 177.843 176.870 -0.368 0.000 1.097 58 L CA 1.620 56.171 54.840 -0.481 0.000 0.727 58 L CB -2.151 39.759 42.059 -0.248 0.000 1.193 58 L HN 2.065 nan 8.230 nan 0.000 0.757 59 Q N -2.320 117.264 119.800 -0.361 0.000 1.160 59 Q HA 0.225 4.564 4.340 -0.001 0.000 0.266 59 Q C 0.435 176.388 176.000 -0.079 0.000 1.007 59 Q CA 2.250 58.032 55.803 -0.034 0.000 0.858 59 Q CB -0.975 27.734 28.738 -0.048 0.000 3.403 59 Q HN 2.370 nan 8.270 nan 0.000 0.415 60 R N -2.399 117.939 120.500 -0.270 0.000 3.926 60 R HA 0.709 5.049 4.340 -0.001 0.000 0.262 60 R C 0.648 176.698 176.300 -0.417 0.000 0.942 60 R CA 1.012 56.739 56.100 -0.622 0.000 0.876 60 R CB -1.643 27.738 30.300 -1.532 0.000 1.361 60 R HN 2.595 nan 8.270 nan 0.000 0.546 61 K N 0.232 120.405 120.400 -0.378 0.000 2.327 61 K HA 0.511 4.830 4.320 -0.001 0.000 0.249 61 K C 0.507 177.170 176.600 0.106 0.000 1.244 61 K CA 2.163 58.432 56.287 -0.030 0.000 1.253 61 K CB -1.735 30.873 32.500 0.181 0.000 0.748 61 K HN 2.500 nan 8.250 nan 0.000 0.518 62 K N 0.540 120.984 120.400 0.073 0.000 2.479 62 K HA 0.584 4.903 4.320 -0.001 0.000 0.320 62 K C -0.277 176.364 176.600 0.068 0.000 1.255 62 K CA 0.255 56.605 56.287 0.104 0.000 1.151 62 K CB -1.027 31.564 32.500 0.151 0.000 1.421 62 K HN 1.977 nan 8.250 nan 0.000 0.448 63 E N -0.215 120.022 120.200 0.062 0.000 2.408 63 E HA 0.821 5.170 4.350 -0.001 0.000 0.259 63 E C 1.124 177.754 176.600 0.050 0.000 1.110 63 E CA 1.528 57.955 56.400 0.046 0.000 0.929 63 E CB -0.290 29.435 29.700 0.041 0.000 0.971 63 E HN 2.509 nan 8.360 nan 0.000 0.438 64 Y N -1.880 118.444 120.300 0.039 0.000 2.842 64 Y HA 0.088 4.637 4.550 -0.001 0.000 0.466 64 Y C 2.238 178.161 175.900 0.038 0.000 1.263 64 Y CA 1.345 59.469 58.100 0.040 0.000 2.415 64 Y CB -1.485 37.005 38.460 0.050 0.000 1.215 64 Y HN 2.508 nan 8.280 nan 0.000 0.611 65 G N -0.089 108.739 108.800 0.048 0.000 2.135 65 G HA2 0.227 4.186 3.960 -0.001 0.000 0.183 65 G HA3 0.227 4.186 3.960 -0.001 0.000 0.183 65 G C 0.903 175.840 174.900 0.062 0.000 1.004 65 G CA 1.794 46.922 45.100 0.046 0.000 0.677 65 G HN 2.663 nan 8.290 nan 0.000 0.512 66 N N -0.689 118.056 118.700 0.075 0.000 2.091 66 N HA 0.233 4.972 4.740 -0.001 0.000 0.193 66 N C 1.251 176.831 175.510 0.116 0.000 1.021 66 N CA 2.137 55.237 53.050 0.084 0.000 0.862 66 N CB 0.014 38.552 38.487 0.085 0.000 1.018 66 N HN 1.740 nan 8.380 nan 0.000 0.429 67 L N -2.570 118.744 121.223 0.152 0.000 3.762 67 L HA 0.426 4.766 4.340 -0.001 0.000 0.223 67 L C 0.986 177.966 176.870 0.184 0.000 1.010 67 L CA 0.955 55.904 54.840 0.183 0.000 1.379 67 L CB -0.621 41.613 42.059 0.291 0.000 1.804 67 L HN 0.344 nan 8.230 nan 0.000 0.720 68 E N 1.648 121.925 120.200 0.127 0.000 2.301 68 E HA -0.364 3.985 4.350 -0.001 0.000 0.224 68 E C 1.234 177.940 176.600 0.176 0.000 1.092 68 E CA 2.776 59.246 56.400 0.116 0.000 0.913 68 E CB -0.907 28.823 29.700 0.050 0.000 0.776 68 E HN 0.844 nan 8.360 nan 0.000 0.465 69 Q N -1.269 118.613 119.800 0.136 0.000 2.077 69 Q HA -0.197 4.142 4.340 -0.001 0.000 0.206 69 Q C 2.294 178.355 176.000 0.103 0.000 0.989 69 Q CA 1.627 57.488 55.803 0.097 0.000 0.853 69 Q CB -0.226 28.483 28.738 -0.047 0.000 0.907 69 Q HN 0.828 nan 8.270 nan 0.000 0.418 70 H N -0.282 118.909 119.070 0.203 0.000 2.372 70 H HA -0.041 4.514 4.556 -0.001 0.000 0.301 70 H C 2.521 177.991 175.328 0.236 0.000 1.065 70 H CA 1.600 57.769 56.048 0.202 0.000 1.364 70 H CB -0.074 29.776 29.762 0.146 0.000 1.406 70 H HN 0.510 nan 8.280 nan 0.000 0.521 71 E N 1.472 121.866 120.200 0.323 0.000 2.058 71 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 71 E C 1.992 178.790 176.600 0.331 0.000 0.997 71 E CA 1.400 57.961 56.400 0.268 0.000 0.801 71 E CB -1.201 28.609 29.700 0.183 0.000 0.746 71 E HN 0.566 nan 8.360 nan 0.000 0.450 72 Y N 0.971 121.407 120.300 0.226 0.000 2.097 72 Y HA -0.214 4.335 4.550 -0.001 0.000 0.282 72 Y C 2.609 178.817 175.900 0.513 0.000 1.152 72 Y CA 2.149 60.431 58.100 0.303 0.000 1.136 72 Y CB -0.454 38.149 38.460 0.237 0.000 0.975 72 Y HN 0.114 nan 8.280 nan 0.000 0.498 73 V N 0.621 120.918 119.914 0.639 0.000 2.252 73 V HA -0.372 3.747 4.120 -0.001 0.000 0.249 73 V C 2.110 178.501 176.094 0.495 0.000 1.056 73 V CA 2.275 64.908 62.300 0.554 0.000 1.022 73 V CB -0.780 31.274 31.823 0.385 0.000 0.641 73 V HN 0.425 nan 8.190 nan 0.000 0.445 74 D N -1.313 119.329 120.400 0.403 0.000 2.104 74 D HA -0.239 4.400 4.640 -0.001 0.000 0.194 74 D C 1.678 178.187 176.300 0.349 0.000 0.994 74 D CA 1.714 55.908 54.000 0.323 0.000 0.830 74 D CB -0.381 40.575 40.800 0.259 0.000 0.959 74 D HN 0.691 nan 8.370 nan 0.000 0.452 75 W N 1.078 122.499 121.300 0.202 0.000 2.317 75 W HA -0.284 4.375 4.660 -0.001 0.000 0.318 75 W C 2.227 178.983 176.519 0.394 0.000 1.227 75 W CA 1.602 59.078 57.345 0.218 0.000 1.269 75 W CB -0.897 28.631 29.460 0.113 0.000 1.155 75 W HN -0.014 nan 8.180 nan 0.000 0.484 76 F N 0.658 120.779 119.950 0.285 0.000 2.186 76 F HA -0.137 4.389 4.527 -0.001 0.000 0.299 76 F C 2.054 177.997 175.800 0.237 0.000 1.090 76 F CA 1.868 59.942 58.000 0.124 0.000 1.307 76 F CB -0.594 38.627 39.000 0.368 0.000 1.019 76 F HN -0.150 nan 8.300 nan 0.000 0.489 77 L N -0.304 121.082 121.223 0.272 0.000 2.187 77 L HA -0.225 4.114 4.340 -0.001 0.000 0.213 77 L C 2.423 179.265 176.870 -0.047 0.000 1.100 77 L CA 1.285 56.190 54.840 0.109 0.000 0.765 77 L CB -0.992 41.190 42.059 0.204 0.000 0.904 77 L HN 0.191 nan 8.230 nan 0.000 0.437 78 S N 0.122 115.773 115.700 -0.083 0.000 2.359 78 S HA -0.161 4.309 4.470 -0.001 0.000 0.224 78 S C 1.732 176.134 174.600 -0.329 0.000 1.035 78 S CA 1.413 59.474 58.200 -0.231 0.000 1.018 78 S CB -0.416 62.556 63.200 -0.380 0.000 0.876 78 S HN 0.275 nan 8.310 nan 0.000 0.448 79 F N 2.067 121.783 119.950 -0.391 0.000 2.146 79 F HA -0.019 4.507 4.527 -0.001 0.000 0.298 79 F C 2.656 178.215 175.800 -0.403 0.000 1.096 79 F CA 0.655 58.411 58.000 -0.405 0.000 1.275 79 F CB -0.982 37.728 39.000 -0.484 0.000 1.008 79 F HN 0.169 nan 8.300 nan 0.000 0.480 80 A N 0.431 123.083 122.820 -0.279 0.000 1.892 80 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 80 A C 2.243 179.847 177.584 0.034 0.000 1.188 80 A CA 2.013 53.965 52.037 -0.143 0.000 0.631 80 A CB -0.753 18.179 19.000 -0.114 0.000 0.822 80 A HN 0.345 nan 8.150 nan 0.000 0.447 81 K N -0.618 119.773 120.400 -0.014 0.000 2.020 81 K HA -0.134 4.186 4.320 -0.001 0.000 0.212 81 K C 1.884 178.449 176.600 -0.058 0.000 1.050 81 K CA 1.695 57.973 56.287 -0.015 0.000 0.929 81 K CB -0.532 31.940 32.500 -0.047 0.000 0.714 81 K HN 0.316 nan 8.250 nan 0.000 0.443 82 V N 1.125 120.977 119.914 -0.103 0.000 2.407 82 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 82 V C 2.240 178.272 176.094 -0.102 0.000 1.055 82 V CA 1.420 63.659 62.300 -0.101 0.000 1.049 82 V CB -0.304 31.447 31.823 -0.119 0.000 0.662 82 V HN 0.111 nan 8.190 nan 0.000 0.455 83 V N 0.780 120.603 119.914 -0.151 0.000 2.626 83 V HA -0.232 3.888 4.120 -0.001 0.000 0.252 83 V C 2.381 178.417 176.094 -0.097 0.000 1.067 83 V CA 2.019 64.182 62.300 -0.228 0.000 1.081 83 V CB -0.896 30.566 31.823 -0.602 0.000 0.686 83 V HN 0.661 nan 8.190 nan 0.000 0.468 84 N N 0.905 119.591 118.700 -0.023 0.000 2.058 84 N HA -0.205 4.534 4.740 -0.001 0.000 0.191 84 N C 1.897 177.330 175.510 -0.129 0.000 1.037 84 N CA 1.698 54.653 53.050 -0.158 0.000 0.848 84 N CB -0.042 38.255 38.487 -0.318 0.000 1.021 84 N HN 0.497 nan 8.380 nan 0.000 0.422 85 K N 0.372 120.713 120.400 -0.098 0.000 2.063 85 K HA -0.092 4.227 4.320 -0.001 0.000 0.208 85 K C 1.754 178.320 176.600 -0.056 0.000 1.048 85 K CA 1.075 57.319 56.287 -0.071 0.000 0.928 85 K CB 0.020 32.486 32.500 -0.056 0.000 0.713 85 K HN 0.139 nan 8.250 nan 0.000 0.442 86 K N 0.681 121.040 120.400 -0.068 0.000 2.418 86 K HA 0.083 4.402 4.320 -0.001 0.000 0.195 86 K C 0.950 177.491 176.600 -0.098 0.000 1.035 86 K CA 0.319 56.560 56.287 -0.078 0.000 1.003 86 K CB -0.078 32.353 32.500 -0.114 0.000 0.793 86 K HN 0.153 nan 8.250 nan 0.000 0.494 87 L N 1.893 123.072 121.223 -0.073 0.000 2.371 87 L HA 0.090 4.429 4.340 -0.001 0.000 0.272 87 L C 0.579 177.450 176.870 0.003 0.000 1.124 87 L CA -0.247 54.576 54.840 -0.029 0.000 0.816 87 L CB 0.731 42.814 42.059 0.040 0.000 1.129 87 L HN -0.054 nan 8.230 nan 0.000 0.448 88 K N 3.449 123.863 120.400 0.023 0.000 2.276 88 K HA 0.057 4.376 4.320 -0.001 0.000 0.259 88 K C -1.612 175.026 176.600 0.062 0.000 1.001 88 K CA -1.130 55.180 56.287 0.038 0.000 0.927 88 K CB 0.394 32.922 32.500 0.046 0.000 0.969 88 K HN 0.291 nan 8.250 nan 0.000 0.490 89 P HA -0.187 nan 4.420 nan 0.000 0.218 89 P C -0.194 177.178 177.300 0.119 0.000 1.148 89 P CA 1.425 64.573 63.100 0.079 0.000 0.822 89 P CB 0.102 31.840 31.700 0.064 0.000 0.784 90 D N -2.248 118.225 120.400 0.122 0.000 2.328 90 D HA 0.135 4.774 4.640 -0.001 0.000 0.221 90 D C 1.056 177.470 176.300 0.190 0.000 1.072 90 D CA -0.298 53.798 54.000 0.159 0.000 0.850 90 D CB -0.561 40.321 40.800 0.136 0.000 0.922 90 D HN -0.040 nan 8.370 nan 0.000 0.516 91 G N -0.506 108.400 108.800 0.177 0.000 2.539 91 G HA2 0.425 4.384 3.960 -0.001 0.000 0.258 91 G HA3 0.425 4.384 3.960 -0.001 0.000 0.258 91 G C -0.302 174.787 174.900 0.316 0.000 1.202 91 G CA -0.560 44.661 45.100 0.202 0.000 0.851 91 G HN 0.160 nan 8.290 nan 0.000 0.556 92 S N -0.569 115.341 115.700 0.350 0.000 2.566 92 S HA 0.601 5.070 4.470 -0.001 0.000 0.298 92 S C -1.517 173.389 174.600 0.509 0.000 1.083 92 S CA -0.412 58.096 58.200 0.512 0.000 0.978 92 S CB 1.657 65.198 63.200 0.569 0.000 1.073 92 S HN 0.517 nan 8.310 nan 0.000 0.491 93 F N 3.279 123.473 119.950 0.407 0.000 2.552 93 F HA 0.503 5.029 4.527 -0.001 0.000 0.369 93 F C -1.113 174.882 175.800 0.325 0.000 1.112 93 F CA -1.448 56.723 58.000 0.285 0.000 1.129 93 F CB 0.120 39.252 39.000 0.221 0.000 1.360 93 F HN 0.239 nan 8.300 nan 0.000 0.473 94 V N 5.846 125.866 119.914 0.176 0.000 2.432 94 V HA 0.468 4.587 4.120 -0.001 0.000 0.275 94 V C -0.180 175.751 176.094 -0.271 0.000 1.043 94 V CA -0.639 61.566 62.300 -0.159 0.000 0.925 94 V CB 1.188 32.694 31.823 -0.529 0.000 0.985 94 V HN 0.392 nan 8.190 nan 0.000 0.466 95 V N 3.851 123.569 119.914 -0.327 0.000 2.444 95 V HA 0.367 4.486 4.120 -0.001 0.000 0.294 95 V C -0.509 175.283 176.094 -0.503 0.000 1.022 95 V CA -0.617 61.446 62.300 -0.395 0.000 0.850 95 V CB 1.931 33.526 31.823 -0.381 0.000 0.992 95 V HN 0.968 nan 8.190 nan 0.000 0.426 96 D N 3.780 123.923 120.400 -0.429 0.000 2.232 96 D HA 0.556 5.196 4.640 -0.001 0.000 0.242 96 D C -1.176 174.873 176.300 -0.418 0.000 1.093 96 D CA 0.119 53.929 54.000 -0.316 0.000 0.845 96 D CB 0.753 41.536 40.800 -0.027 0.000 1.124 96 D HN 0.191 nan 8.370 nan 0.000 0.467 97 F N 1.778 121.603 119.950 -0.209 0.000 2.551 97 F HA 0.634 5.160 4.527 -0.002 0.000 0.316 97 F C 0.841 176.496 175.800 -0.243 0.000 1.089 97 F CA -0.860 56.996 58.000 -0.240 0.000 0.915 97 F CB 2.539 41.244 39.000 -0.491 0.000 1.186 97 F HN 0.365 nan 8.300 nan 0.000 0.456 98 G N 0.597 109.438 108.800 0.067 0.000 2.420 98 G HA2 0.533 4.492 3.960 -0.001 0.000 0.331 98 G HA3 0.533 4.492 3.960 -0.001 0.000 0.331 98 G C -0.103 174.721 174.900 -0.127 0.000 1.168 98 G CA -0.683 44.386 45.100 -0.052 0.000 0.936 98 G HN 0.916 nan 8.290 nan 0.000 0.479 99 G N -0.731 107.981 108.800 -0.147 0.000 2.699 99 G HA2 0.629 4.588 3.960 -0.001 0.000 0.246 99 G HA3 0.629 4.588 3.960 -0.001 0.000 0.246 99 G C 0.009 174.835 174.900 -0.124 0.000 1.219 99 G CA 0.617 45.619 45.100 -0.163 0.000 0.866 99 G HN 1.638 nan 8.290 nan 0.000 0.572 100 A N -0.486 122.252 122.820 -0.138 0.000 2.577 100 A HA 0.611 4.930 4.320 -0.001 0.000 0.297 100 A C -1.329 176.224 177.584 -0.051 0.000 1.060 100 A CA -0.709 51.306 52.037 -0.036 0.000 0.697 100 A CB 0.660 19.612 19.000 -0.080 0.000 1.281 100 A HN 0.591 nan 8.150 nan 0.000 0.402 101 Y N 1.059 121.444 120.300 0.142 0.000 2.418 101 Y HA 0.686 5.235 4.550 -0.001 0.000 0.327 101 Y C 1.146 177.145 175.900 0.165 0.000 1.309 101 Y CA -0.268 57.932 58.100 0.168 0.000 1.423 101 Y CB 0.933 39.565 38.460 0.285 0.000 1.423 101 Y HN 0.625 nan 8.280 nan 0.000 0.532 102 M N 0.487 120.296 119.600 0.348 0.000 2.613 102 M HA 0.334 4.813 4.480 -0.001 0.000 0.301 102 M C -0.416 176.029 176.300 0.241 0.000 1.205 102 M CA -1.288 54.150 55.300 0.230 0.000 0.950 102 M CB 0.782 33.479 32.600 0.161 0.000 1.585 102 M HN 0.266 nan 8.290 nan 0.000 0.490 103 K N 1.501 122.000 120.400 0.164 0.000 2.453 103 K HA 0.065 4.384 4.320 -0.001 0.000 0.280 103 K C 0.772 177.476 176.600 0.172 0.000 1.045 103 K CA 0.564 56.936 56.287 0.142 0.000 1.059 103 K CB -0.456 32.093 32.500 0.083 0.000 0.901 103 K HN 0.983 nan 8.250 nan 0.000 0.475 104 G N 1.246 110.172 108.800 0.211 0.000 2.356 104 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.296 104 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.296 104 G C -0.181 174.924 174.900 0.343 0.000 1.022 104 G CA 0.428 45.689 45.100 0.269 0.000 0.961 104 G HN 0.438 nan 8.290 nan 0.000 0.510 105 V N 0.300 120.460 119.914 0.409 0.000 3.023 105 V HA 0.581 4.700 4.120 -0.001 0.000 0.294 105 V C -2.288 173.693 176.094 -0.189 0.000 1.324 105 V CA -0.991 61.345 62.300 0.060 0.000 0.979 105 V CB 2.959 34.812 31.823 0.051 0.000 1.093 105 V HN 0.094 nan 8.190 nan 0.000 0.434 106 P HA 0.453 nan 4.420 nan 0.000 0.209 106 P C -0.851 176.342 177.300 -0.179 0.000 1.843 106 P CA -0.070 62.462 63.100 -0.948 0.000 0.985 106 P CB 0.653 31.441 31.700 -1.520 0.000 1.904 107 A N 2.320 125.184 122.820 0.074 0.000 2.343 107 A HA 0.573 4.892 4.320 -0.001 0.000 0.308 107 A C 0.225 177.878 177.584 0.115 0.000 1.092 107 A CA -0.839 51.238 52.037 0.067 0.000 0.751 107 A CB 1.571 20.583 19.000 0.021 0.000 1.203 107 A HN 0.109 nan 8.150 nan 0.000 0.452 108 R N 1.069 121.556 120.500 -0.022 0.000 2.641 108 R HA 0.338 4.678 4.340 -0.001 0.000 0.269 108 R C 0.301 176.591 176.300 -0.018 0.000 1.074 108 R CA -0.078 55.939 56.100 -0.138 0.000 1.133 108 R CB 1.144 31.310 30.300 -0.222 0.000 1.029 108 R HN 0.678 nan 8.270 nan 0.000 0.488 109 S N 1.630 117.331 115.700 0.002 0.000 2.586 109 S HA 0.311 4.780 4.470 -0.001 0.000 0.274 109 S C 0.778 175.422 174.600 0.073 0.000 1.281 109 S CA -0.808 57.436 58.200 0.073 0.000 1.035 109 S CB 0.460 63.734 63.200 0.123 0.000 0.962 109 S HN 0.608 nan 8.310 nan 0.000 0.512 110 I N 2.886 123.510 120.570 0.090 0.000 3.424 110 I HA 0.303 4.472 4.170 -0.001 0.000 0.339 110 I C 0.697 176.802 176.117 -0.021 0.000 1.549 110 I CA -0.616 60.777 61.300 0.156 0.000 1.049 110 I CB -0.289 37.832 38.000 0.202 0.000 1.439 110 I HN 0.762 nan 8.210 nan 0.000 0.500 111 Y N 2.120 122.303 120.300 -0.194 0.000 2.224 111 Y HA -0.172 4.377 4.550 -0.001 0.000 0.289 111 Y C 2.230 177.871 175.900 -0.431 0.000 1.146 111 Y CA 1.684 59.620 58.100 -0.274 0.000 1.182 111 Y CB -1.299 36.955 38.460 -0.345 0.000 0.983 111 Y HN 0.404 nan 8.280 nan 0.000 0.524 112 N N -0.081 117.465 118.700 -1.923 0.000 2.381 112 N HA -0.184 4.555 4.740 -0.001 0.000 0.182 112 N C 1.117 176.170 175.510 -0.761 0.000 1.025 112 N CA 1.373 53.380 53.050 -1.739 0.000 0.888 112 N CB -1.060 36.329 38.487 -1.830 0.000 0.965 112 N HN 0.487 nan 8.380 nan 0.000 0.438 113 F N 1.050 120.858 119.950 -0.237 0.000 2.530 113 F HA 0.305 4.831 4.527 -0.001 0.000 0.292 113 F C 2.432 178.163 175.800 -0.115 0.000 1.109 113 F CA -0.043 57.912 58.000 -0.076 0.000 1.450 113 F CB -0.045 38.925 39.000 -0.050 0.000 1.114 113 F HN -0.090 nan 8.300 nan 0.000 0.560 114 R N 0.023 120.532 120.500 0.015 0.000 2.092 114 R HA -0.062 4.277 4.340 -0.001 0.000 0.231 114 R C 2.123 178.448 176.300 0.042 0.000 1.119 114 R CA 1.181 57.298 56.100 0.028 0.000 0.970 114 R CB -0.823 29.479 30.300 0.004 0.000 0.864 114 R HN 0.161 nan 8.270 nan 0.000 0.440 115 V N 1.763 121.672 119.914 -0.009 0.000 2.287 115 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 115 V C 2.260 178.417 176.094 0.106 0.000 1.053 115 V CA 1.624 63.971 62.300 0.080 0.000 1.027 115 V CB -0.526 31.259 31.823 -0.062 0.000 0.646 115 V HN 0.214 nan 8.190 nan 0.000 0.447 116 L N 0.002 121.230 121.223 0.009 0.000 1.971 116 L HA -0.185 4.154 4.340 -0.001 0.000 0.215 116 L C 2.185 179.051 176.870 -0.007 0.000 1.072 116 L CA 2.126 56.911 54.840 -0.091 0.000 0.758 116 L CB -0.716 41.027 42.059 -0.527 0.000 0.889 116 L HN 0.198 nan 8.230 nan 0.000 0.433 117 I N -0.232 120.331 120.570 -0.011 0.000 2.163 117 I HA -0.290 3.879 4.170 -0.001 0.000 0.243 117 I C 2.618 178.764 176.117 0.047 0.000 1.085 117 I CA 1.589 62.898 61.300 0.014 0.000 1.347 117 I CB -0.508 37.505 38.000 0.022 0.000 1.044 117 I HN 0.236 nan 8.210 nan 0.000 0.408 118 R N -0.848 119.699 120.500 0.078 0.000 2.235 118 R HA -0.062 4.278 4.340 -0.001 0.000 0.213 118 R C 2.057 178.416 176.300 0.099 0.000 1.059 118 R CA 0.864 57.022 56.100 0.097 0.000 0.997 118 R CB -0.323 30.059 30.300 0.136 0.000 0.884 118 R HN 0.281 nan 8.270 nan 0.000 0.462 119 M N 0.168 119.824 119.600 0.093 0.000 2.236 119 M HA -0.034 4.446 4.480 -0.001 0.000 0.266 119 M C 1.488 177.846 176.300 0.097 0.000 1.070 119 M CA 1.536 56.876 55.300 0.067 0.000 1.137 119 M CB 0.189 32.711 32.600 -0.129 0.000 1.378 119 M HN -0.032 nan 8.290 nan 0.000 0.426 120 I N -0.071 120.542 120.570 0.072 0.000 2.277 120 I HA -0.184 3.985 4.170 -0.001 0.000 0.243 120 I C 1.796 177.893 176.117 -0.032 0.000 1.094 120 I CA 1.290 62.596 61.300 0.010 0.000 1.393 120 I CB -0.733 37.272 38.000 0.007 0.000 1.078 120 I HN 0.185 nan 8.210 nan 0.000 0.417 121 D N 0.427 120.827 120.400 0.001 0.000 2.084 121 D HA -0.139 4.500 4.640 -0.001 0.000 0.196 121 D C 2.177 178.478 176.300 0.003 0.000 0.985 121 D CA 1.389 55.389 54.000 -0.001 0.000 0.826 121 D CB -0.061 40.751 40.800 0.019 0.000 0.978 121 D HN 0.412 nan 8.370 nan 0.000 0.456 122 E N -0.340 119.877 120.200 0.029 0.000 2.099 122 E HA 0.027 4.376 4.350 -0.001 0.000 0.191 122 E C 2.162 178.778 176.600 0.027 0.000 0.962 122 E CA 0.163 56.583 56.400 0.033 0.000 0.826 122 E CB 0.457 30.192 29.700 0.059 0.000 0.788 122 E HN 0.010 nan 8.360 nan 0.000 0.461 123 V N -0.070 119.877 119.914 0.056 0.000 2.649 123 V HA 0.061 4.180 4.120 -0.001 0.000 0.248 123 V C 1.452 177.530 176.094 -0.025 0.000 1.054 123 V CA 1.241 63.580 62.300 0.065 0.000 1.073 123 V CB 0.017 31.961 31.823 0.201 0.000 0.699 123 V HN 0.557 nan 8.190 nan 0.000 0.463 124 G N -0.537 108.231 108.800 -0.054 0.000 2.140 124 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.211 124 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.211 124 G C -0.132 174.565 174.900 -0.338 0.000 1.013 124 G CA -0.220 44.752 45.100 -0.213 0.000 0.705 124 G HN 0.301 nan 8.290 nan 0.000 0.508 125 F N -0.764 119.061 119.950 -0.209 0.000 2.348 125 F HA 0.820 5.346 4.527 -0.001 0.000 0.308 125 F C 0.739 176.399 175.800 -0.233 0.000 1.175 125 F CA -0.294 57.652 58.000 -0.091 0.000 1.080 125 F CB 0.653 39.661 39.000 0.014 0.000 1.341 125 F HN -0.010 nan 8.300 nan 0.000 0.518 126 F N 0.971 121.156 119.950 0.392 0.000 2.551 126 F HA 0.409 4.935 4.527 -0.001 0.000 0.316 126 F C -0.725 175.185 175.800 0.183 0.000 1.089 126 F CA -0.967 57.144 58.000 0.186 0.000 0.915 126 F CB 1.594 40.620 39.000 0.042 0.000 1.186 126 F HN 0.020 nan 8.300 nan 0.000 0.456 127 L N 3.640 124.993 121.223 0.216 0.000 2.334 127 L HA 0.495 4.834 4.340 -0.001 0.000 0.286 127 L C 0.963 177.733 176.870 -0.166 0.000 1.108 127 L CA 0.174 54.999 54.840 -0.025 0.000 0.875 127 L CB 0.134 42.116 42.059 -0.128 0.000 1.246 127 L HN 0.791 nan 8.230 nan 0.000 0.439 128 A N 4.074 126.669 122.820 -0.376 0.000 1.908 128 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 128 A C 0.877 178.077 177.584 -0.641 0.000 1.181 128 A CA 1.480 53.064 52.037 -0.756 0.000 0.627 128 A CB -0.222 17.779 19.000 -1.665 0.000 0.818 128 A HN 0.763 nan 8.150 nan 0.000 0.445 129 E N -0.592 119.355 120.200 -0.423 0.000 2.478 129 E HA 0.225 4.574 4.350 -0.001 0.000 0.293 129 E C -2.263 174.411 176.600 0.123 0.000 1.011 129 E CA -0.600 55.752 56.400 -0.080 0.000 0.834 129 E CB 0.951 30.687 29.700 0.061 0.000 1.226 129 E HN 0.347 nan 8.360 nan 0.000 0.419 130 D N 3.505 123.932 120.400 0.045 0.000 2.277 130 D HA 0.264 4.903 4.640 -0.001 0.000 0.249 130 D C -0.601 175.603 176.300 -0.161 0.000 1.134 130 D CA 0.038 54.089 54.000 0.085 0.000 0.863 130 D CB 0.362 41.253 40.800 0.152 0.000 1.143 130 D HN 0.113 nan 8.370 nan 0.000 0.458 131 F N 1.101 120.916 119.950 -0.226 0.000 2.497 131 F HA 0.482 5.008 4.527 -0.001 0.000 0.331 131 F C -0.588 174.821 175.800 -0.652 0.000 1.060 131 F CA -0.689 57.168 58.000 -0.239 0.000 0.989 131 F CB 1.531 40.576 39.000 0.074 0.000 1.245 131 F HN 0.193 nan 8.300 nan 0.000 0.486 132 Y N 0.751 121.212 120.300 0.269 0.000 2.354 132 Y HA 0.217 4.766 4.550 -0.001 0.000 0.330 132 Y C -1.345 174.713 175.900 0.262 0.000 1.011 132 Y CA -1.225 56.978 58.100 0.172 0.000 1.099 132 Y CB 1.230 39.745 38.460 0.093 0.000 1.179 132 Y HN 0.506 nan 8.280 nan 0.000 0.442 133 W N 6.855 128.251 121.300 0.161 0.000 2.291 133 W HA 0.484 5.143 4.660 -0.001 0.000 0.312 133 W C -1.851 174.769 176.519 0.168 0.000 1.061 133 W CA -2.216 55.194 57.345 0.109 0.000 1.296 133 W CB 0.595 30.058 29.460 0.005 0.000 1.223 133 W HN 0.371 nan 8.180 nan 0.000 0.421 134 F N 8.303 128.334 119.950 0.135 0.000 2.350 134 F HA 0.306 4.832 4.527 -0.001 0.000 0.365 134 F C -0.002 175.722 175.800 -0.127 0.000 1.122 134 F CA -0.903 57.058 58.000 -0.064 0.000 1.139 134 F CB 0.225 39.243 39.000 0.030 0.000 1.220 134 F HN 0.513 nan 8.300 nan 0.000 0.499 135 N N 8.289 126.510 118.700 -0.800 0.000 2.609 135 N HA 0.250 4.989 4.740 -0.001 0.000 0.234 135 N C -2.094 172.968 175.510 -0.747 0.000 1.001 135 N CA -1.780 50.860 53.050 -0.682 0.000 0.926 135 N CB 1.259 39.289 38.487 -0.761 0.000 1.130 135 N HN 0.276 nan 8.380 nan 0.000 0.510 136 P HA -0.158 nan 4.420 nan 0.000 0.216 136 P C 0.035 177.161 177.300 -0.290 0.000 1.157 136 P CA 1.257 63.960 63.100 -0.662 0.000 0.880 136 P CB 0.096 31.543 31.700 -0.421 0.000 0.791 137 S N -0.196 115.379 115.700 -0.209 0.000 2.642 137 S HA 0.350 4.819 4.470 -0.001 0.000 0.309 137 S C -0.125 174.409 174.600 -0.110 0.000 1.125 137 S CA -0.580 57.552 58.200 -0.113 0.000 1.055 137 S CB -0.215 62.947 63.200 -0.065 0.000 1.157 137 S HN -0.010 nan 8.310 nan 0.000 0.513 138 K N 2.084 122.421 120.400 -0.105 0.000 2.578 138 K HA 0.581 4.900 4.320 -0.001 0.000 0.250 138 K C 0.722 177.293 176.600 -0.048 0.000 0.955 138 K CA -0.597 55.634 56.287 -0.093 0.000 0.825 138 K CB 1.079 33.489 32.500 -0.150 0.000 1.151 138 K HN 0.412 nan 8.250 nan 0.000 0.432 139 L N 3.753 124.958 121.223 -0.029 0.000 2.156 139 L HA 0.135 4.475 4.340 -0.001 0.000 0.208 139 L C -0.606 176.260 176.870 -0.007 0.000 1.095 139 L CA 0.897 55.728 54.840 -0.015 0.000 0.770 139 L CB -1.695 40.359 42.059 -0.007 0.000 0.914 139 L HN 0.636 nan 8.230 nan 0.000 0.439 140 P HA -0.066 nan 4.420 nan 0.000 0.229 140 P C 0.933 178.253 177.300 0.032 0.000 1.150 140 P CA 0.995 64.106 63.100 0.019 0.000 0.765 140 P CB -0.446 31.271 31.700 0.029 0.000 0.783 141 S N 1.578 117.293 115.700 0.024 0.000 2.670 141 S HA 0.035 4.504 4.470 -0.001 0.000 0.308 141 S C -2.113 172.494 174.600 0.012 0.000 1.232 141 S CA -1.062 57.166 58.200 0.046 0.000 1.126 141 S CB -0.591 62.627 63.200 0.030 0.000 0.897 141 S HN -0.020 nan 8.310 nan 0.000 0.508 142 P HA 0.148 nan 4.420 nan 0.000 0.273 142 P C 1.304 178.484 177.300 -0.200 0.000 1.319 142 P CA -0.386 62.629 63.100 -0.143 0.000 0.885 142 P CB -0.107 31.459 31.700 -0.223 0.000 1.015 143 I N 0.773 121.238 120.570 -0.175 0.000 2.185 143 I HA -0.330 3.839 4.170 -0.001 0.000 0.246 143 I C 2.013 178.009 176.117 -0.202 0.000 1.088 143 I CA 1.664 62.876 61.300 -0.146 0.000 1.347 143 I CB -0.810 37.117 38.000 -0.122 0.000 1.041 143 I HN 0.152 nan 8.210 nan 0.000 0.415 144 E N 1.192 121.158 120.200 -0.389 0.000 2.070 144 E HA -0.243 4.107 4.350 -0.001 0.000 0.197 144 E C 1.864 178.315 176.600 -0.248 0.000 1.004 144 E CA 2.482 58.582 56.400 -0.500 0.000 0.805 144 E CB -0.461 28.631 29.700 -1.014 0.000 0.744 144 E HN 0.765 nan 8.360 nan 0.000 0.451 145 W N -1.056 120.158 121.300 -0.144 0.000 2.539 145 W HA 0.099 4.758 4.660 -0.001 0.000 0.281 145 W C 1.927 178.387 176.519 -0.097 0.000 1.220 145 W CA 0.010 57.260 57.345 -0.158 0.000 1.332 145 W CB 0.046 29.319 29.460 -0.312 0.000 1.095 145 W HN -0.076 nan 8.180 nan 0.000 0.571 146 V N 1.050 121.034 119.914 0.118 0.000 2.403 146 V HA -0.180 3.939 4.120 -0.001 0.000 0.228 146 V C 2.026 178.145 176.094 0.041 0.000 1.082 146 V CA 1.411 63.757 62.300 0.076 0.000 1.073 146 V CB -1.233 30.625 31.823 0.059 0.000 0.696 146 V HN 0.071 nan 8.190 nan 0.000 0.485 147 N N 0.590 119.296 118.700 0.010 0.000 2.061 147 N HA -0.195 4.544 4.740 -0.001 0.000 0.193 147 N C 1.726 177.236 175.510 -0.000 0.000 1.030 147 N CA 1.721 54.771 53.050 -0.000 0.000 0.856 147 N CB -0.193 38.284 38.487 -0.017 0.000 1.023 147 N HN 0.500 nan 8.380 nan 0.000 0.424 148 K N 1.072 121.465 120.400 -0.012 0.000 2.005 148 K HA 0.066 4.385 4.320 -0.001 0.000 0.214 148 K C 2.238 178.853 176.600 0.024 0.000 1.030 148 K CA 0.654 56.937 56.287 -0.008 0.000 0.955 148 K CB -0.181 32.295 32.500 -0.040 0.000 0.767 148 K HN 0.006 nan 8.250 nan 0.000 0.446 149 R N 1.078 121.613 120.500 0.058 0.000 2.152 149 R HA -0.045 4.294 4.340 -0.001 0.000 0.232 149 R C 0.233 176.577 176.300 0.074 0.000 1.117 149 R CA 0.904 57.059 56.100 0.092 0.000 0.981 149 R CB -0.126 30.286 30.300 0.186 0.000 0.870 149 R HN 0.238 nan 8.270 nan 0.000 0.451 150 K N -0.189 120.253 120.400 0.071 0.000 3.129 150 K HA -0.165 4.154 4.320 -0.001 0.000 0.273 150 K C 0.636 177.268 176.600 0.053 0.000 1.123 150 K CA 0.944 57.263 56.287 0.054 0.000 0.800 150 K CB -1.543 30.978 32.500 0.034 0.000 1.238 150 K HN 0.467 nan 8.250 nan 0.000 0.492 151 I N -2.970 117.642 120.570 0.071 0.000 3.956 151 I HA 0.168 4.337 4.170 -0.001 0.000 0.333 151 I C 0.421 176.558 176.117 0.033 0.000 1.302 151 I CA -0.309 61.013 61.300 0.036 0.000 1.122 151 I CB 0.223 38.222 38.000 -0.001 0.000 1.013 151 I HN -0.014 nan 8.210 nan 0.000 0.405 152 R N 1.417 121.963 120.500 0.076 0.000 2.799 152 R HA 0.610 4.949 4.340 -0.001 0.000 0.270 152 R C -0.731 175.632 176.300 0.105 0.000 1.010 152 R CA -0.621 55.540 56.100 0.101 0.000 0.916 152 R CB 2.690 33.090 30.300 0.166 0.000 1.228 152 R HN 0.036 nan 8.270 nan 0.000 0.469 153 V N -1.597 118.380 119.914 0.105 0.000 3.096 153 V HA 0.515 4.634 4.120 -0.001 0.000 0.319 153 V C 0.267 176.425 176.094 0.108 0.000 1.082 153 V CA -1.075 61.276 62.300 0.085 0.000 1.022 153 V CB 0.957 32.813 31.823 0.056 0.000 1.103 153 V HN 0.517 nan 8.190 nan 0.000 0.455 154 K N 1.968 122.420 120.400 0.088 0.000 2.437 154 K HA -0.014 4.306 4.320 -0.001 0.000 0.277 154 K C -0.200 176.461 176.600 0.101 0.000 1.073 154 K CA 0.435 56.776 56.287 0.090 0.000 1.105 154 K CB -0.215 32.331 32.500 0.078 0.000 0.881 154 K HN 0.860 nan 8.250 nan 0.000 0.475 155 D N 2.924 123.394 120.400 0.116 0.000 2.346 155 D HA 0.048 4.688 4.640 -0.001 0.000 0.267 155 D C 0.026 176.350 176.300 0.039 0.000 1.320 155 D CA 0.059 54.118 54.000 0.098 0.000 0.951 155 D CB 0.539 41.430 40.800 0.152 0.000 1.079 155 D HN 0.531 nan 8.370 nan 0.000 0.509 156 A N 3.380 126.230 122.820 0.050 0.000 2.628 156 A HA 0.299 4.618 4.320 -0.001 0.000 0.267 156 A C -0.301 177.302 177.584 0.031 0.000 1.159 156 A CA -0.305 51.749 52.037 0.028 0.000 0.972 156 A CB 0.649 19.748 19.000 0.166 0.000 1.211 156 A HN 0.328 nan 8.150 nan 0.000 0.576 157 V N 1.747 121.671 119.914 0.017 0.000 2.540 157 V HA 0.354 4.473 4.120 -0.001 0.000 0.302 157 V C -0.744 175.322 176.094 -0.047 0.000 1.035 157 V CA -0.945 61.368 62.300 0.022 0.000 0.873 157 V CB 1.710 33.574 31.823 0.069 0.000 0.992 157 V HN 0.447 nan 8.190 nan 0.000 0.428 158 N N 1.928 120.586 118.700 -0.070 0.000 2.399 158 N HA 0.385 5.125 4.740 -0.001 0.000 0.295 158 N C -0.181 175.300 175.510 -0.047 0.000 1.048 158 N CA -0.381 52.623 53.050 -0.077 0.000 0.886 158 N CB 2.252 40.702 38.487 -0.062 0.000 1.185 158 N HN 0.778 nan 8.380 nan 0.000 0.487 159 T N -1.036 113.352 114.554 -0.278 0.000 2.782 159 T HA 0.284 4.633 4.350 -0.001 0.000 0.298 159 T C 0.143 174.310 174.700 -0.888 0.000 0.944 159 T CA -0.668 61.009 62.100 -0.705 0.000 1.001 159 T CB -0.183 67.946 68.868 -1.232 0.000 0.932 159 T HN 0.038 nan 8.240 nan 0.000 0.524 160 V N 4.970 124.522 119.914 -0.602 0.000 2.348 160 V HA 0.345 4.464 4.120 -0.001 0.000 0.270 160 V C -0.364 175.517 176.094 -0.354 0.000 1.037 160 V CA -1.197 60.842 62.300 -0.435 0.000 0.872 160 V CB 0.038 31.739 31.823 -0.203 0.000 1.002 160 V HN 0.919 nan 8.190 nan 0.000 0.464 161 W N 4.426 125.575 121.300 -0.252 0.000 2.314 161 W HA 0.386 5.045 4.660 -0.001 0.000 0.310 161 W C -0.283 175.972 176.519 -0.439 0.000 1.075 161 W CA -0.765 56.320 57.345 -0.432 0.000 1.253 161 W CB 1.232 30.247 29.460 -0.742 0.000 1.238 161 W HN 0.687 nan 8.180 nan 0.000 0.440 162 W N 6.790 127.994 121.300 -0.160 0.000 2.367 162 W HA 0.418 5.077 4.660 -0.001 0.000 0.329 162 W C -1.603 174.854 176.519 -0.103 0.000 1.066 162 W CA -1.878 55.427 57.345 -0.066 0.000 1.435 162 W CB -0.453 29.137 29.460 0.217 0.000 1.296 162 W HN 0.195 nan 8.180 nan 0.000 0.401 163 F N 3.494 123.649 119.950 0.342 0.000 2.408 163 F HA 0.599 5.125 4.527 -0.001 0.000 0.325 163 F C 0.794 176.843 175.800 0.415 0.000 1.082 163 F CA -0.398 57.745 58.000 0.238 0.000 1.032 163 F CB 1.615 40.647 39.000 0.054 0.000 1.259 163 F HN 0.238 nan 8.300 nan 0.000 0.503 164 S N -0.203 115.895 115.700 0.664 0.000 2.541 164 S HA 0.355 4.824 4.470 -0.001 0.000 0.271 164 S C 0.107 175.045 174.600 0.564 0.000 1.133 164 S CA -1.098 57.430 58.200 0.547 0.000 0.876 164 S CB 2.039 65.397 63.200 0.262 0.000 1.105 164 S HN 0.701 nan 8.310 nan 0.000 0.470 165 K N 0.617 121.250 120.400 0.389 0.000 2.211 165 K HA -0.007 4.312 4.320 -0.001 0.000 0.203 165 K C 0.720 177.496 176.600 0.294 0.000 1.050 165 K CA 1.661 58.066 56.287 0.196 0.000 0.945 165 K CB -0.196 32.361 32.500 0.095 0.000 0.732 165 K HN 0.895 nan 8.250 nan 0.000 0.451 166 T N -4.070 110.630 114.554 0.244 0.000 2.838 166 T HA 0.237 4.586 4.350 -0.001 0.000 0.292 166 T C 0.299 174.771 174.700 -0.381 0.000 1.113 166 T CA -0.901 61.213 62.100 0.023 0.000 1.008 166 T CB 1.394 70.309 68.868 0.078 0.000 1.259 166 T HN -0.030 nan 8.240 nan 0.000 0.520 167 E N -0.565 119.109 120.200 -0.875 0.000 2.409 167 E HA 0.054 4.403 4.350 -0.001 0.000 0.198 167 E C -0.636 175.431 176.600 -0.888 0.000 1.024 167 E CA 0.921 56.698 56.400 -1.038 0.000 0.861 167 E CB -0.060 28.951 29.700 -1.148 0.000 0.788 167 E HN 0.615 nan 8.360 nan 0.000 0.521 168 W N 1.880 123.077 121.300 -0.172 0.000 1.817 168 W HA 0.279 4.938 4.660 -0.001 0.000 0.289 168 W C -2.216 174.321 176.519 0.030 0.000 0.841 168 W CA -1.943 55.368 57.345 -0.057 0.000 2.216 168 W CB 0.533 29.964 29.460 -0.049 0.000 2.396 168 W HN -0.134 nan 8.180 nan 0.000 0.421 169 P HA 0.094 nan 4.420 nan 0.000 0.274 169 P C -0.323 177.171 177.300 0.323 0.000 1.237 169 P CA -0.436 62.839 63.100 0.291 0.000 0.793 169 P CB 1.316 33.246 31.700 0.383 0.000 0.977 170 K N 1.162 121.725 120.400 0.272 0.000 2.412 170 K HA 0.259 4.578 4.320 -0.001 0.000 0.284 170 K C -0.363 176.378 176.600 0.235 0.000 1.046 170 K CA 0.156 56.572 56.287 0.215 0.000 0.999 170 K CB -0.126 32.463 32.500 0.149 0.000 0.941 170 K HN 0.456 nan 8.250 nan 0.000 0.474 171 S N 3.371 119.200 115.700 0.216 0.000 2.537 171 S HA 0.262 4.731 4.470 -0.001 0.000 0.270 171 S C -2.233 172.435 174.600 0.113 0.000 1.142 171 S CA -0.877 57.432 58.200 0.182 0.000 0.870 171 S CB 1.590 65.029 63.200 0.399 0.000 1.112 171 S HN 0.732 nan 8.310 nan 0.000 0.466 172 D N 3.389 123.807 120.400 0.031 0.000 2.323 172 D HA 0.216 4.856 4.640 -0.001 0.000 0.242 172 D C 1.055 177.328 176.300 -0.044 0.000 1.347 172 D CA -0.462 53.544 54.000 0.010 0.000 0.988 172 D CB 0.406 41.201 40.800 -0.008 0.000 1.314 172 D HN 0.609 nan 8.370 nan 0.000 0.564 173 I N 1.097 121.663 120.570 -0.007 0.000 3.010 173 I HA -0.070 4.100 4.170 -0.001 0.000 0.271 173 I C 1.341 177.423 176.117 -0.057 0.000 1.293 173 I CA 1.353 62.630 61.300 -0.039 0.000 1.452 173 I CB -0.341 37.684 38.000 0.042 0.000 1.082 173 I HN 0.278 nan 8.210 nan 0.000 0.484 174 T N -1.866 112.662 114.554 -0.042 0.000 3.055 174 T HA 0.051 4.400 4.350 -0.001 0.000 0.265 174 T C 1.580 176.239 174.700 -0.069 0.000 1.111 174 T CA 0.600 62.676 62.100 -0.039 0.000 1.118 174 T CB -0.257 68.599 68.868 -0.019 0.000 0.909 174 T HN 0.466 nan 8.240 nan 0.000 0.501 175 K N 0.201 120.536 120.400 -0.108 0.000 2.418 175 K HA 0.282 4.602 4.320 -0.001 0.000 0.195 175 K C 1.301 177.783 176.600 -0.196 0.000 1.035 175 K CA 0.110 56.317 56.287 -0.134 0.000 1.003 175 K CB 0.355 32.767 32.500 -0.146 0.000 0.793 175 K HN 0.179 nan 8.250 nan 0.000 0.494 176 V N 1.461 121.232 119.914 -0.239 0.000 3.276 176 V HA 0.147 4.267 4.120 -0.001 0.000 0.319 176 V C -0.011 176.013 176.094 -0.117 0.000 1.427 176 V CA -0.178 61.929 62.300 -0.322 0.000 1.102 176 V CB -0.010 31.371 31.823 -0.736 0.000 1.020 176 V HN 0.197 nan 8.190 nan 0.000 0.456 177 L N 1.607 122.789 121.223 -0.068 0.000 2.559 177 L HA 0.148 4.487 4.340 -0.001 0.000 0.282 177 L C 1.162 178.038 176.870 0.010 0.000 1.232 177 L CA 0.493 55.325 54.840 -0.012 0.000 0.885 177 L CB 0.314 42.366 42.059 -0.012 0.000 1.131 177 L HN 0.353 nan 8.230 nan 0.000 0.498 218 I N 5.595 126.188 120.570 0.038 0.000 2.587 218 I HA 0.169 4.338 4.170 -0.001 0.000 0.284 218 I C -1.279 174.878 176.117 0.066 0.000 1.134 218 I CA -1.026 60.305 61.300 0.052 0.000 1.410 218 I CB 0.416 38.445 38.000 0.048 0.000 1.392 218 I HN 0.360 nan 8.210 nan 0.000 0.545 219 P HA 0.347 nan 4.420 nan 0.000 0.274 219 P C -2.571 174.795 177.300 0.109 0.000 1.246 219 P CA -0.891 62.280 63.100 0.118 0.000 0.795 219 P CB 0.240 32.059 31.700 0.198 0.000 1.006 220 P HA 0.262 nan 4.420 nan 0.000 0.325 220 P C 0.517 177.807 177.300 -0.016 0.000 1.298 220 P CA -0.580 62.541 63.100 0.035 0.000 0.771 220 P CB 1.148 32.863 31.700 0.025 0.000 1.389 221 N N -1.577 117.064 118.700 -0.099 0.000 2.381 221 N HA -0.063 4.676 4.740 -0.001 0.000 0.182 221 N C 0.382 175.851 175.510 -0.070 0.000 1.025 221 N CA -0.006 52.882 53.050 -0.270 0.000 0.888 221 N CB -0.072 38.362 38.487 -0.088 0.000 0.965 221 N HN 0.155 nan 8.380 nan 0.000 0.438 222 L N 1.800 123.059 121.223 0.059 0.000 2.272 222 L HA 0.397 4.737 4.340 -0.001 0.000 0.289 222 L C -1.264 175.679 176.870 0.122 0.000 1.032 222 L CA -0.342 54.585 54.840 0.145 0.000 0.810 222 L CB 1.227 43.352 42.059 0.109 0.000 1.205 222 L HN -0.065 nan 8.230 nan 0.000 0.422 223 L N 5.407 126.728 121.223 0.164 0.000 2.280 223 L HA 0.465 4.804 4.340 -0.001 0.000 0.287 223 L C -0.269 176.740 176.870 0.233 0.000 1.023 223 L CA -0.292 54.586 54.840 0.063 0.000 0.819 223 L CB 1.456 43.458 42.059 -0.096 0.000 1.212 223 L HN 0.639 nan 8.230 nan 0.000 0.420 224 Q N 5.000 124.916 119.800 0.194 0.000 2.430 224 Q HA 0.597 4.936 4.340 -0.001 0.000 0.245 224 Q C -1.140 174.968 176.000 0.181 0.000 1.021 224 Q CA -0.194 55.775 55.803 0.277 0.000 0.867 224 Q CB 0.719 29.631 28.738 0.290 0.000 1.210 224 Q HN 0.579 nan 8.270 nan 0.000 0.487 225 I N 1.342 122.070 120.570 0.263 0.000 2.934 225 I HA 0.532 4.701 4.170 -0.001 0.000 0.306 225 I C -0.519 175.774 176.117 0.292 0.000 1.110 225 I CA -1.104 60.307 61.300 0.185 0.000 1.019 225 I CB 2.496 40.496 38.000 0.000 0.000 1.227 225 I HN 0.511 nan 8.210 nan 0.000 0.434 226 S N 1.051 116.849 115.700 0.164 0.000 2.542 226 S HA 0.312 4.782 4.470 -0.001 0.000 0.293 226 S C 0.280 174.968 174.600 0.147 0.000 1.089 226 S CA -0.859 57.414 58.200 0.122 0.000 0.961 226 S CB 1.953 65.165 63.200 0.019 0.000 1.062 226 S HN 0.830 nan 8.310 nan 0.000 0.483 227 N N 1.590 120.391 118.700 0.168 0.000 2.036 227 N HA -0.182 4.557 4.740 -0.001 0.000 0.195 227 N C 0.610 176.171 175.510 0.085 0.000 1.037 227 N CA 1.600 54.742 53.050 0.152 0.000 0.855 227 N CB -0.111 38.466 38.487 0.150 0.000 1.033 227 N HN 0.743 nan 8.380 nan 0.000 0.423 228 S N 0.115 115.852 115.700 0.061 0.000 2.520 228 S HA 0.251 4.720 4.470 -0.001 0.000 0.324 228 S C -0.468 174.150 174.600 0.030 0.000 1.069 228 S CA -0.613 57.613 58.200 0.044 0.000 1.121 228 S CB 1.615 64.840 63.200 0.042 0.000 0.971 228 S HN 0.181 nan 8.310 nan 0.000 0.463 229 E N 2.432 122.646 120.200 0.024 0.000 2.887 229 E HA 0.264 4.613 4.350 -0.001 0.000 0.206 229 E C -0.463 176.143 176.600 0.010 0.000 0.983 229 E CA -0.025 56.384 56.400 0.015 0.000 1.141 229 E CB 0.935 30.642 29.700 0.011 0.000 1.061 229 E HN 0.797 nan 8.360 nan 0.000 0.468 230 S N -0.918 114.792 115.700 0.016 0.000 2.638 230 S HA 0.569 5.038 4.470 -0.001 0.000 0.274 230 S C 0.376 174.991 174.600 0.024 0.000 1.157 230 S CA -0.737 57.472 58.200 0.016 0.000 0.826 230 S CB 1.663 64.872 63.200 0.015 0.000 1.139 230 S HN 0.009 nan 8.310 nan 0.000 0.474 231 N N 0.857 119.570 118.700 0.023 0.000 2.979 231 N HA 0.330 5.069 4.740 -0.001 0.000 0.247 231 N C 1.031 176.563 175.510 0.037 0.000 1.012 231 N CA 0.386 53.450 53.050 0.024 0.000 1.061 231 N CB -1.203 37.291 38.487 0.012 0.000 1.677 231 N HN 1.453 nan 8.380 nan 0.000 0.558 232 G N 0.240 109.058 108.800 0.030 0.000 3.044 232 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.648 232 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.648 232 G C 0.760 175.688 174.900 0.047 0.000 1.620 232 G CA 0.903 46.027 45.100 0.041 0.000 1.109 232 G HN 0.744 nan 8.290 nan 0.000 0.587 233 Q N -0.116 119.713 119.800 0.048 0.000 2.297 233 Q HA 0.044 4.383 4.340 -0.001 0.000 0.204 233 Q C 2.367 178.411 176.000 0.072 0.000 0.962 233 Q CA 2.172 57.993 55.803 0.030 0.000 0.879 233 Q CB -0.398 28.352 28.738 0.019 0.000 0.947 233 Q HN 1.560 nan 8.270 nan 0.000 0.462 234 Y N 0.308 120.631 120.300 0.038 0.000 2.200 234 Y HA -0.053 4.496 4.550 -0.001 0.000 0.290 234 Y C 1.913 177.877 175.900 0.106 0.000 1.137 234 Y CA 1.683 59.860 58.100 0.128 0.000 1.163 234 Y CB -0.056 38.455 38.460 0.085 0.000 0.988 234 Y HN 0.262 nan 8.280 nan 0.000 0.518 235 L N -0.228 120.992 121.223 -0.004 0.000 2.056 235 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 235 L C 2.806 179.602 176.870 -0.123 0.000 1.078 235 L CA 1.124 55.903 54.840 -0.103 0.000 0.749 235 L CB -0.949 41.119 42.059 0.016 0.000 0.901 235 L HN 0.377 nan 8.230 nan 0.000 0.433 236 A N 0.401 123.170 122.820 -0.086 0.000 1.877 236 A HA -0.213 4.106 4.320 -0.001 0.000 0.216 236 A C 1.967 179.445 177.584 -0.176 0.000 1.186 236 A CA 1.986 53.959 52.037 -0.106 0.000 0.620 236 A CB -0.607 18.344 19.000 -0.082 0.000 0.822 236 A HN 0.421 nan 8.150 nan 0.000 0.443 237 N N -0.427 118.126 118.700 -0.245 0.000 2.289 237 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 237 N C 1.542 176.826 175.510 -0.376 0.000 1.016 237 N CA 1.302 54.071 53.050 -0.469 0.000 0.872 237 N CB -0.904 37.056 38.487 -0.879 0.000 0.973 237 N HN 0.532 nan 8.380 nan 0.000 0.433 238 C N 1.004 120.172 119.300 -0.220 0.000 2.462 238 C HA -0.073 4.386 4.460 -0.001 0.000 0.278 238 C C 2.976 177.878 174.990 -0.147 0.000 1.253 238 C CA 1.570 60.500 59.018 -0.147 0.000 1.713 238 C CB -1.022 26.558 27.740 -0.267 0.000 2.049 238 C HN 0.635 nan 8.230 nan 0.000 0.477 239 K N 0.131 120.446 120.400 -0.142 0.000 2.113 239 K HA -0.210 4.109 4.320 -0.001 0.000 0.208 239 K C 1.748 178.276 176.600 -0.120 0.000 1.047 239 K CA 1.990 58.212 56.287 -0.109 0.000 0.928 239 K CB -1.128 31.318 32.500 -0.091 0.000 0.716 239 K HN 0.599 nan 8.250 nan 0.000 0.446 240 L N -0.094 121.033 121.223 -0.159 0.000 2.017 240 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 240 L C 2.225 178.997 176.870 -0.164 0.000 1.073 240 L CA 1.779 56.520 54.840 -0.166 0.000 0.745 240 L CB -0.183 41.740 42.059 -0.226 0.000 0.894 240 L HN 0.370 nan 8.230 nan 0.000 0.432 241 M N -0.222 119.255 119.600 -0.204 0.000 2.618 241 M HA 0.242 4.722 4.480 -0.001 0.000 0.240 241 M C 1.499 177.706 176.300 -0.156 0.000 1.123 241 M CA 0.784 55.945 55.300 -0.231 0.000 1.060 241 M CB -1.701 30.647 32.600 -0.420 0.000 1.535 241 M HN 0.447 nan 8.290 nan 0.000 0.507 242 G N 2.316 111.048 108.800 -0.112 0.000 2.249 242 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.273 242 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.273 242 G C 0.112 174.979 174.900 -0.054 0.000 1.036 242 G CA 0.432 45.490 45.100 -0.071 0.000 0.824 242 G HN 0.541 nan 8.290 nan 0.000 0.504 243 I N -0.933 119.598 120.570 -0.065 0.000 2.863 243 I HA 0.796 4.965 4.170 -0.001 0.000 0.311 243 I C 0.426 176.538 176.117 -0.009 0.000 1.026 243 I CA -0.512 60.776 61.300 -0.020 0.000 1.077 243 I CB 1.479 39.473 38.000 -0.012 0.000 1.262 243 I HN 0.228 nan 8.210 nan 0.000 0.461 244 K N 4.541 124.959 120.400 0.029 0.000 2.156 244 K HA 0.808 5.127 4.320 -0.001 0.000 0.271 244 K C -0.204 176.433 176.600 0.062 0.000 0.995 244 K CA -0.099 56.207 56.287 0.031 0.000 0.890 244 K CB 1.206 33.730 32.500 0.040 0.000 1.073 244 K HN 0.855 nan 8.250 nan 0.000 0.454 245 A N 1.520 124.359 122.820 0.032 0.000 2.406 245 A HA 0.306 4.625 4.320 -0.001 0.000 0.243 245 A C 0.472 178.151 177.584 0.158 0.000 1.082 245 A CA -0.292 51.793 52.037 0.081 0.000 0.786 245 A CB -0.223 18.821 19.000 0.073 0.000 1.029 245 A HN 0.937 nan 8.150 nan 0.000 0.495 246 H N 2.641 121.787 119.070 0.127 0.000 3.195 246 H HA -0.035 4.520 4.556 -0.001 0.000 0.302 246 H C -1.103 174.198 175.328 -0.044 0.000 0.950 246 H CA -0.279 55.701 56.048 -0.112 0.000 1.398 246 H CB 0.733 30.308 29.762 -0.312 0.000 1.377 246 H HN 0.410 nan 8.280 nan 0.000 0.572 247 P HA -0.084 nan 4.420 nan 0.000 0.218 247 P C -0.305 177.088 177.300 0.155 0.000 1.148 247 P CA 1.257 64.371 63.100 0.022 0.000 0.822 247 P CB 0.501 32.179 31.700 -0.038 0.000 0.784 248 A N 0.548 123.597 122.820 0.382 0.000 2.651 248 A HA 0.520 4.839 4.320 -0.001 0.000 0.290 248 A C -0.032 177.549 177.584 -0.005 0.000 1.185 248 A CA -0.769 51.395 52.037 0.212 0.000 0.746 248 A CB 0.720 19.820 19.000 0.167 0.000 1.213 248 A HN 0.186 nan 8.150 nan 0.000 0.429 249 R N 0.749 121.209 120.500 -0.067 0.000 2.807 249 R HA 0.874 5.213 4.340 -0.001 0.000 0.276 249 R C -0.964 175.298 176.300 -0.064 0.000 0.979 249 R CA -0.707 55.212 56.100 -0.302 0.000 0.928 249 R CB 1.307 31.430 30.300 -0.295 0.000 1.191 249 R HN 0.552 nan 8.270 nan 0.000 0.471 250 F N -1.190 118.724 119.950 -0.059 0.000 2.432 250 F HA 0.699 5.225 4.527 -0.001 0.000 0.329 250 F C -2.625 173.099 175.800 -0.127 0.000 1.076 250 F CA -4.160 53.818 58.000 -0.036 0.000 1.018 250 F CB -0.334 38.565 39.000 -0.168 0.000 1.201 250 F HN 0.340 nan 8.300 nan 0.000 0.489 251 P HA 0.184 nan 4.420 nan 0.000 0.267 251 P C 0.292 177.545 177.300 -0.078 0.000 1.200 251 P CA 0.300 63.404 63.100 0.006 0.000 0.772 251 P CB 0.722 32.389 31.700 -0.054 0.000 0.855 252 A N 3.367 126.148 122.820 -0.064 0.000 1.972 252 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 252 A C 1.749 179.238 177.584 -0.159 0.000 1.169 252 A CA 1.514 53.494 52.037 -0.096 0.000 0.635 252 A CB -0.926 18.024 19.000 -0.083 0.000 0.810 252 A HN 0.545 nan 8.150 nan 0.000 0.446 253 K N -0.445 119.855 120.400 -0.167 0.000 2.280 253 K HA 0.004 4.323 4.320 -0.001 0.000 0.202 253 K C 1.755 178.201 176.600 -0.256 0.000 1.047 253 K CA 0.727 56.911 56.287 -0.171 0.000 0.942 253 K CB -0.254 32.166 32.500 -0.134 0.000 0.739 253 K HN 0.507 nan 8.250 nan 0.000 0.457 254 L N 1.467 122.425 121.223 -0.442 0.000 1.950 254 L HA -0.089 4.250 4.340 -0.001 0.000 0.210 254 L C -0.801 175.852 176.870 -0.361 0.000 1.079 254 L CA 1.432 55.917 54.840 -0.593 0.000 0.754 254 L CB -0.984 40.405 42.059 -1.116 0.000 0.889 254 L HN 0.099 nan 8.230 nan 0.000 0.433 255 P HA -0.203 nan 4.420 nan 0.000 0.222 255 P C 1.146 178.385 177.300 -0.102 0.000 1.147 255 P CA 1.394 64.344 63.100 -0.251 0.000 0.790 255 P CB -0.060 31.491 31.700 -0.249 0.000 0.780 256 E N -0.629 119.496 120.200 -0.125 0.000 2.051 256 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 256 E C 1.875 178.407 176.600 -0.114 0.000 0.991 256 E CA 0.797 57.137 56.400 -0.100 0.000 0.799 256 E CB -0.568 29.075 29.700 -0.095 0.000 0.748 256 E HN 0.092 nan 8.360 nan 0.000 0.449 257 F N 0.030 119.803 119.950 -0.296 0.000 2.095 257 F HA -0.214 4.312 4.527 -0.001 0.000 0.298 257 F C 1.631 177.088 175.800 -0.572 0.000 1.104 257 F CA 1.651 59.373 58.000 -0.464 0.000 1.232 257 F CB -0.217 38.382 39.000 -0.668 0.000 0.987 257 F HN 0.036 nan 8.300 nan 0.000 0.475 258 F N -0.339 119.506 119.950 -0.175 0.000 2.367 258 F HA -0.006 4.520 4.527 -0.001 0.000 0.298 258 F C 2.182 177.810 175.800 -0.286 0.000 1.094 258 F CA 0.711 58.525 58.000 -0.310 0.000 1.409 258 F CB -0.609 38.187 39.000 -0.340 0.000 1.064 258 F HN -0.069 nan 8.300 nan 0.000 0.528 259 I N -0.138 120.391 120.570 -0.068 0.000 2.202 259 I HA -0.243 3.926 4.170 -0.001 0.000 0.242 259 I C 2.464 178.508 176.117 -0.121 0.000 1.091 259 I CA 1.257 62.515 61.300 -0.070 0.000 1.368 259 I CB -0.310 37.660 38.000 -0.050 0.000 1.058 259 I HN 0.002 nan 8.210 nan 0.000 0.410 260 R N 0.025 120.412 120.500 -0.188 0.000 2.081 260 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 260 R C 2.329 178.473 176.300 -0.261 0.000 1.131 260 R CA 1.552 57.524 56.100 -0.213 0.000 0.960 260 R CB -0.296 29.849 30.300 -0.258 0.000 0.856 260 R HN 0.381 nan 8.270 nan 0.000 0.436 261 M N 0.474 119.836 119.600 -0.396 0.000 2.156 261 M HA -0.068 4.411 4.480 -0.001 0.000 0.264 261 M C 1.253 177.411 176.300 -0.236 0.000 1.067 261 M CA 1.662 56.724 55.300 -0.397 0.000 1.131 261 M CB 0.344 32.549 32.600 -0.658 0.000 1.368 261 M HN 0.087 nan 8.290 nan 0.000 0.416 262 L N -0.138 120.965 121.223 -0.199 0.000 2.693 262 L HA 0.245 4.584 4.340 -0.001 0.000 0.235 262 L C 0.476 177.338 176.870 -0.014 0.000 1.127 262 L CA -0.294 54.496 54.840 -0.083 0.000 0.914 262 L CB -0.075 41.927 42.059 -0.095 0.000 1.193 262 L HN 0.275 nan 8.230 nan 0.000 0.502 263 T N -3.456 111.077 114.554 -0.035 0.000 2.896 263 T HA 0.588 4.937 4.350 -0.001 0.000 0.297 263 T C -0.617 174.076 174.700 -0.011 0.000 1.108 263 T CA -0.769 61.330 62.100 -0.003 0.000 1.004 263 T CB 2.719 71.592 68.868 0.009 0.000 1.159 263 T HN -0.001 nan 8.240 nan 0.000 0.499 264 E N 1.108 121.312 120.200 0.006 0.000 2.249 264 E HA 0.490 4.839 4.350 -0.001 0.000 0.263 264 E C -2.729 173.879 176.600 0.014 0.000 0.950 264 E CA -2.720 53.682 56.400 0.003 0.000 0.827 264 E CB 1.341 31.046 29.700 0.009 0.000 1.220 264 E HN 0.399 nan 8.360 nan 0.000 0.411 265 P HA -0.089 nan 4.420 nan 0.000 0.264 265 P C -0.845 176.473 177.300 0.029 0.000 1.179 265 P CA 0.937 64.051 63.100 0.023 0.000 0.763 265 P CB 0.255 31.966 31.700 0.018 0.000 0.806 266 D N -0.903 119.521 120.400 0.040 0.000 3.006 266 D HA -0.137 4.502 4.640 -0.001 0.000 0.205 266 D C -0.214 176.112 176.300 0.043 0.000 1.075 266 D CA 1.138 55.162 54.000 0.040 0.000 1.000 266 D CB -1.430 39.388 40.800 0.029 0.000 1.097 266 D HN 0.403 nan 8.370 nan 0.000 0.426 267 D N 0.115 120.544 120.400 0.047 0.000 2.264 267 D HA 0.335 4.974 4.640 -0.001 0.000 0.249 267 D C 0.292 176.631 176.300 0.066 0.000 1.070 267 D CA -0.483 53.546 54.000 0.049 0.000 0.912 267 D CB 1.080 41.905 40.800 0.043 0.000 1.193 267 D HN 0.005 nan 8.370 nan 0.000 0.427 268 L N 3.091 124.353 121.223 0.064 0.000 2.283 268 L HA 0.201 4.540 4.340 -0.001 0.000 0.287 268 L C -0.956 175.955 176.870 0.067 0.000 1.073 268 L CA -0.281 54.608 54.840 0.081 0.000 0.822 268 L CB 0.711 42.823 42.059 0.087 0.000 1.186 268 L HN 0.030 nan 8.230 nan 0.000 0.436 269 V N 6.652 126.631 119.914 0.108 0.000 2.333 269 V HA 0.399 4.518 4.120 -0.001 0.000 0.274 269 V C 0.098 176.248 176.094 0.094 0.000 1.028 269 V CA -0.548 61.806 62.300 0.089 0.000 0.851 269 V CB 1.314 33.203 31.823 0.109 0.000 1.000 269 V HN 0.536 nan 8.190 nan 0.000 0.456 270 V N 3.671 123.588 119.914 0.005 0.000 2.713 270 V HA 0.546 4.665 4.120 -0.001 0.000 0.307 270 V C -0.354 175.702 176.094 -0.062 0.000 1.052 270 V CA -0.533 61.735 62.300 -0.054 0.000 0.967 270 V CB 2.130 33.846 31.823 -0.179 0.000 1.019 270 V HN 0.866 nan 8.190 nan 0.000 0.459 271 D N 2.451 122.780 120.400 -0.119 0.000 2.473 271 D HA 0.309 4.948 4.640 -0.001 0.000 0.253 271 D C 0.621 176.830 176.300 -0.151 0.000 1.233 271 D CA -0.458 53.494 54.000 -0.080 0.000 0.908 271 D CB 1.567 42.344 40.800 -0.039 0.000 1.170 271 D HN 0.519 nan 8.370 nan 0.000 0.558 272 I N -0.331 120.130 120.570 -0.182 0.000 3.444 272 I HA 0.202 4.372 4.170 -0.001 0.000 0.287 272 I C -0.259 175.565 176.117 -0.488 0.000 1.302 272 I CA 0.308 61.440 61.300 -0.280 0.000 1.368 272 I CB -0.282 37.466 38.000 -0.419 0.000 1.048 272 I HN 0.019 nan 8.210 nan 0.000 0.487 273 F N 1.620 121.630 119.950 0.100 0.000 2.627 273 F HA 0.495 5.021 4.527 -0.001 0.000 0.344 273 F C 1.659 177.470 175.800 0.020 0.000 1.505 273 F CA -1.155 56.901 58.000 0.092 0.000 1.111 273 F CB 0.342 39.391 39.000 0.081 0.000 1.585 273 F HN -0.085 nan 8.300 nan 0.000 0.582 274 G N 0.926 109.811 108.800 0.142 0.000 2.624 274 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.221 274 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.221 274 G C 1.547 176.408 174.900 -0.066 0.000 1.169 274 G CA 1.266 46.384 45.100 0.031 0.000 0.771 274 G HN 0.981 nan 8.290 nan 0.000 0.598 275 G N -0.627 108.185 108.800 0.019 0.000 2.565 275 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.295 275 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.295 275 G C 1.543 176.376 174.900 -0.111 0.000 1.165 275 G CA 2.097 47.103 45.100 -0.157 0.000 0.977 275 G HN 1.687 nan 8.290 nan 0.000 0.546 276 S N 0.776 116.287 115.700 -0.316 0.000 2.603 276 S HA 0.219 4.689 4.470 -0.001 0.000 0.220 276 S C 1.081 175.527 174.600 -0.257 0.000 0.967 276 S CA 1.257 59.310 58.200 -0.245 0.000 0.920 276 S CB -0.019 62.945 63.200 -0.394 0.000 0.773 276 S HN 2.123 nan 8.310 nan 0.000 0.529 277 N N 0.716 119.293 118.700 -0.206 0.000 2.754 277 N HA -0.152 4.587 4.740 -0.001 0.000 0.248 277 N C 0.492 175.853 175.510 -0.250 0.000 1.093 277 N CA 1.008 53.953 53.050 -0.174 0.000 0.699 277 N CB -2.131 36.348 38.487 -0.014 0.000 1.016 277 N HN 0.467 nan 8.380 nan 0.000 0.552 278 T N -1.768 112.629 114.554 -0.262 0.000 2.759 278 T HA -0.166 4.183 4.350 -0.001 0.000 0.269 278 T C 1.654 176.275 174.700 -0.132 0.000 1.042 278 T CA 2.069 64.055 62.100 -0.190 0.000 1.140 278 T CB -0.317 68.525 68.868 -0.042 0.000 0.864 278 T HN 0.520 nan 8.240 nan 0.000 0.455 279 T N 1.423 115.932 114.554 -0.075 0.000 2.545 279 T HA -0.098 4.251 4.350 -0.001 0.000 0.261 279 T C 2.285 176.823 174.700 -0.270 0.000 1.097 279 T CA 1.425 63.473 62.100 -0.087 0.000 1.189 279 T CB -1.220 67.632 68.868 -0.026 0.000 0.863 279 T HN 0.486 nan 8.240 nan 0.000 0.405 280 G N 1.626 110.117 108.800 -0.515 0.000 2.545 280 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.222 280 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.222 280 G C 1.552 176.001 174.900 -0.751 0.000 1.126 280 G CA 1.319 45.651 45.100 -1.280 0.000 0.754 280 G HN 0.414 nan 8.290 nan 0.000 0.583 281 L N 0.742 121.751 121.223 -0.357 0.000 1.989 281 L HA -0.068 4.271 4.340 -0.001 0.000 0.211 281 L C 2.958 179.743 176.870 -0.141 0.000 1.071 281 L CA 1.863 56.539 54.840 -0.274 0.000 0.749 281 L CB -0.756 41.027 42.059 -0.460 0.000 0.890 281 L HN 0.097 nan 8.230 nan 0.000 0.431 282 V N 0.419 120.244 119.914 -0.149 0.000 2.261 282 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 282 V C 2.847 178.921 176.094 -0.034 0.000 1.047 282 V CA 1.754 64.004 62.300 -0.084 0.000 1.015 282 V CB -1.619 30.151 31.823 -0.087 0.000 0.642 282 V HN 0.640 nan 8.190 nan 0.000 0.446 283 A N -0.898 121.896 122.820 -0.044 0.000 2.032 283 A HA -0.243 4.076 4.320 -0.001 0.000 0.221 283 A C 2.229 179.919 177.584 0.175 0.000 1.165 283 A CA 1.837 53.911 52.037 0.061 0.000 0.645 283 A CB -0.372 18.689 19.000 0.101 0.000 0.807 283 A HN 0.596 nan 8.150 nan 0.000 0.453 284 E N -0.149 120.158 120.200 0.180 0.000 2.021 284 E HA -0.159 4.191 4.350 -0.001 0.000 0.189 284 E C 2.188 178.894 176.600 0.177 0.000 0.980 284 E CA 1.322 57.901 56.400 0.299 0.000 0.803 284 E CB -0.297 29.659 29.700 0.426 0.000 0.766 284 E HN 0.854 nan 8.360 nan 0.000 0.449 285 R N 0.877 121.443 120.500 0.110 0.000 2.328 285 R HA 0.002 4.341 4.340 -0.001 0.000 0.207 285 R C 1.131 177.458 176.300 0.045 0.000 1.056 285 R CA 0.819 56.960 56.100 0.068 0.000 1.016 285 R CB -0.018 30.301 30.300 0.033 0.000 0.872 285 R HN 0.009 nan 8.270 nan 0.000 0.471 286 E N 0.632 120.860 120.200 0.048 0.000 2.498 286 E HA 0.103 4.453 4.350 -0.001 0.000 0.203 286 E C -0.294 176.333 176.600 0.044 0.000 1.013 286 E CA -0.043 56.373 56.400 0.027 0.000 0.927 286 E CB 0.855 30.556 29.700 0.003 0.000 1.012 286 E HN 0.251 nan 8.360 nan 0.000 0.482 287 S N 1.109 116.854 115.700 0.076 0.000 3.812 287 S HA -0.160 4.309 4.470 -0.001 0.000 0.341 287 S C 0.137 174.786 174.600 0.083 0.000 1.057 287 S CA 0.671 58.919 58.200 0.080 0.000 1.015 287 S CB -0.903 62.329 63.200 0.053 0.000 0.893 287 S HN 0.182 nan 8.310 nan 0.000 0.476 288 R N 0.921 121.492 120.500 0.118 0.000 2.856 288 R HA 0.714 5.053 4.340 -0.001 0.000 0.258 288 R C 0.001 176.402 176.300 0.168 0.000 1.066 288 R CA -0.639 55.531 56.100 0.118 0.000 1.045 288 R CB 0.719 31.087 30.300 0.115 0.000 1.178 288 R HN 0.210 nan 8.270 nan 0.000 0.499 289 K N 1.330 121.809 120.400 0.131 0.000 2.130 289 K HA 0.440 4.759 4.320 -0.001 0.000 0.268 289 K C -0.820 175.889 176.600 0.181 0.000 0.983 289 K CA -0.511 55.826 56.287 0.083 0.000 0.893 289 K CB 1.274 33.795 32.500 0.034 0.000 1.066 289 K HN 0.531 nan 8.250 nan 0.000 0.450 290 W N 2.681 124.000 121.300 0.031 0.000 3.047 290 W HA 0.694 5.353 4.660 -0.001 0.000 0.341 290 W C -1.569 174.946 176.519 -0.006 0.000 1.225 290 W CA -0.961 56.392 57.345 0.012 0.000 1.150 290 W CB 0.719 30.184 29.460 0.009 0.000 1.470 290 W HN 0.313 nan 8.180 nan 0.000 0.578 291 I N 2.226 123.005 120.570 0.349 0.000 2.685 291 I HA 0.216 4.385 4.170 -0.001 0.000 0.289 291 I C -0.867 175.225 176.117 -0.042 0.000 1.292 291 I CA -0.425 60.931 61.300 0.093 0.000 1.050 291 I CB 2.565 40.549 38.000 -0.027 0.000 1.301 291 I HN 0.381 nan 8.210 nan 0.000 0.425 292 S N 5.053 120.739 115.700 -0.025 0.000 2.542 292 S HA 0.796 5.265 4.470 -0.001 0.000 0.293 292 S C -1.089 173.358 174.600 -0.254 0.000 1.089 292 S CA -0.507 57.570 58.200 -0.206 0.000 0.961 292 S CB 1.983 65.195 63.200 0.020 0.000 1.062 292 S HN 0.296 nan 8.310 nan 0.000 0.483 293 F N 1.509 121.500 119.950 0.068 0.000 2.520 293 F HA 0.751 5.278 4.527 -0.001 0.000 0.322 293 F C 0.137 176.004 175.800 0.111 0.000 1.103 293 F CA -1.020 57.016 58.000 0.059 0.000 0.926 293 F CB 1.713 40.712 39.000 -0.002 0.000 1.154 293 F HN 0.502 nan 8.300 nan 0.000 0.453 294 E N 1.996 122.399 120.200 0.338 0.000 2.343 294 E HA 0.423 4.772 4.350 -0.001 0.000 0.278 294 E C -0.532 176.231 176.600 0.272 0.000 0.910 294 E CA -0.432 56.154 56.400 0.311 0.000 0.757 294 E CB 1.975 31.849 29.700 0.291 0.000 1.218 294 E HN 0.631 nan 8.360 nan 0.000 0.435 295 M N 1.585 121.352 119.600 0.277 0.000 2.287 295 M HA 0.181 4.661 4.480 -0.001 0.000 0.266 295 M C 0.053 176.430 176.300 0.129 0.000 1.079 295 M CA 0.986 56.408 55.300 0.202 0.000 1.146 295 M CB 0.324 33.054 32.600 0.217 0.000 1.374 295 M HN 0.269 nan 8.290 nan 0.000 0.435 296 K N 0.435 120.904 120.400 0.116 0.000 2.276 296 K HA 0.163 4.482 4.320 -0.001 0.000 0.285 296 K C -2.142 174.453 176.600 -0.008 0.000 1.062 296 K CA -1.615 54.649 56.287 -0.039 0.000 0.918 296 K CB 0.860 33.162 32.500 -0.331 0.000 1.055 296 K HN -0.074 nan 8.250 nan 0.000 0.477 297 P HA -0.166 nan 4.420 nan 0.000 0.218 297 P C 0.258 177.520 177.300 -0.063 0.000 1.149 297 P CA 1.155 64.235 63.100 -0.032 0.000 0.817 297 P CB 0.339 32.004 31.700 -0.059 0.000 0.785 298 E N -1.731 118.408 120.200 -0.101 0.000 2.077 298 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 298 E C 1.736 178.444 176.600 0.181 0.000 0.989 298 E CA 1.170 57.554 56.400 -0.027 0.000 0.800 298 E CB -0.895 28.768 29.700 -0.060 0.000 0.746 298 E HN 0.318 nan 8.360 nan 0.000 0.452 299 Y N 0.324 120.688 120.300 0.107 0.000 2.163 299 Y HA -0.129 4.420 4.550 -0.001 0.000 0.288 299 Y C 2.361 178.354 175.900 0.156 0.000 1.136 299 Y CA 0.265 58.468 58.100 0.170 0.000 1.147 299 Y CB -0.978 37.608 38.460 0.209 0.000 0.987 299 Y HN -0.091 nan 8.280 nan 0.000 0.509 300 V N 0.117 120.210 119.914 0.298 0.000 2.295 300 V HA -0.323 3.796 4.120 -0.001 0.000 0.246 300 V C 2.631 178.846 176.094 0.202 0.000 1.049 300 V CA 1.769 64.227 62.300 0.263 0.000 1.024 300 V CB -1.564 30.378 31.823 0.200 0.000 0.648 300 V HN 0.395 nan 8.190 nan 0.000 0.447 301 A N 0.262 123.102 122.820 0.033 0.000 1.873 301 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 301 A C 2.430 179.843 177.584 -0.285 0.000 1.193 301 A CA 2.590 54.531 52.037 -0.160 0.000 0.629 301 A CB -1.004 17.691 19.000 -0.507 0.000 0.826 301 A HN 0.620 nan 8.150 nan 0.000 0.447 302 A N 0.051 122.807 122.820 -0.108 0.000 1.969 302 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 302 A C 2.481 179.959 177.584 -0.176 0.000 1.169 302 A CA 2.270 54.110 52.037 -0.328 0.000 0.635 302 A CB -0.972 18.158 19.000 0.218 0.000 0.810 302 A HN 1.108 nan 8.150 nan 0.000 0.445 303 S N 0.282 116.035 115.700 0.089 0.000 2.419 303 S HA 0.003 4.472 4.470 -0.001 0.000 0.233 303 S C 2.033 176.660 174.600 0.044 0.000 1.016 303 S CA 1.297 59.559 58.200 0.104 0.000 0.974 303 S CB -0.649 62.663 63.200 0.187 0.000 0.786 303 S HN 0.930 nan 8.310 nan 0.000 0.492 304 A N 1.388 124.078 122.820 -0.217 0.000 1.940 304 A HA 0.036 4.355 4.320 -0.001 0.000 0.219 304 A C 1.847 179.432 177.584 0.002 0.000 1.176 304 A CA 1.537 53.280 52.037 -0.491 0.000 0.631 304 A CB -1.134 17.441 19.000 -0.708 0.000 0.814 304 A HN 0.547 nan 8.150 nan 0.000 0.446 305 F N 0.096 120.112 119.950 0.110 0.000 2.154 305 F HA -0.187 4.339 4.527 -0.002 0.000 0.301 305 F C 2.359 178.197 175.800 0.064 0.000 1.087 305 F CA 1.196 59.267 58.000 0.117 0.000 1.274 305 F CB -0.988 38.114 39.000 0.171 0.000 1.009 305 F HN 0.214 nan 8.300 nan 0.000 0.485 306 R N -0.859 119.720 120.500 0.132 0.000 2.170 306 R HA -0.173 4.166 4.340 -0.001 0.000 0.242 306 R C 1.204 177.283 176.300 -0.369 0.000 1.145 306 R CA 1.281 57.243 56.100 -0.229 0.000 0.984 306 R CB -0.586 29.334 30.300 -0.633 0.000 0.869 306 R HN 0.240 nan 8.270 nan 0.000 0.455 307 F N 0.144 120.128 119.950 0.056 0.000 2.660 307 F HA 0.260 4.786 4.527 -0.001 0.000 0.297 307 F C 0.588 176.431 175.800 0.071 0.000 1.132 307 F CA -0.097 57.943 58.000 0.066 0.000 1.372 307 F CB 0.129 39.183 39.000 0.090 0.000 1.003 307 F HN -0.148 nan 8.300 nan 0.000 0.524 308 L N -1.008 120.323 121.223 0.180 0.000 2.242 308 L HA 0.864 5.203 4.340 -0.001 0.000 0.261 308 L C 0.118 177.040 176.870 0.086 0.000 1.052 308 L CA -0.886 54.037 54.840 0.138 0.000 0.972 308 L CB 0.580 42.724 42.059 0.141 0.000 1.562 308 L HN -0.024 nan 8.230 nan 0.000 0.509 309 D N -1.881 118.555 120.400 0.061 0.000 2.533 309 D HA 0.448 5.087 4.640 -0.001 0.000 0.247 309 D C 0.489 176.797 176.300 0.014 0.000 1.056 309 D CA 0.162 54.184 54.000 0.036 0.000 1.054 309 D CB 0.861 41.682 40.800 0.036 0.000 1.400 309 D HN 0.664 nan 8.370 nan 0.000 0.533 310 N N -0.192 118.511 118.700 0.004 0.000 2.223 310 N HA -0.122 4.618 4.740 -0.001 0.000 0.185 310 N C 0.962 176.464 175.510 -0.012 0.000 1.016 310 N CA 1.371 54.415 53.050 -0.011 0.000 0.863 310 N CB -0.508 37.973 38.487 -0.009 0.000 0.983 310 N HN 0.478 nan 8.380 nan 0.000 0.429 311 N N 0.707 119.407 118.700 -0.001 0.000 3.193 311 N HA 0.223 4.962 4.740 -0.001 0.000 0.312 311 N C -1.055 174.457 175.510 0.003 0.000 1.261 311 N CA 0.230 53.281 53.050 0.001 0.000 1.208 311 N CB -0.334 38.158 38.487 0.008 0.000 1.471 311 N HN 0.719 nan 8.380 nan 0.000 0.548 312 I N 0.019 120.584 120.570 -0.008 0.000 2.627 312 I HA 0.131 4.300 4.170 -0.001 0.000 0.288 312 I C -0.635 175.469 176.117 -0.023 0.000 1.202 312 I CA -0.490 60.806 61.300 -0.006 0.000 1.050 312 I CB 1.199 39.201 38.000 0.003 0.000 1.264 312 I HN -0.042 nan 8.210 nan 0.000 0.429 313 S N 5.858 121.550 115.700 -0.014 0.000 2.573 313 S HA -0.079 4.391 4.470 -0.001 0.000 0.297 313 S C 1.290 175.869 174.600 -0.035 0.000 1.280 313 S CA 0.402 58.590 58.200 -0.020 0.000 1.061 313 S CB 0.849 64.045 63.200 -0.007 0.000 0.812 313 S HN 0.874 nan 8.310 nan 0.000 0.500 314 E N 2.529 122.700 120.200 -0.049 0.000 2.153 314 E HA -0.259 4.091 4.350 -0.001 0.000 0.194 314 E C 1.160 177.731 176.600 -0.048 0.000 0.988 314 E CA 1.479 57.836 56.400 -0.071 0.000 0.811 314 E CB -0.142 29.514 29.700 -0.073 0.000 0.746 314 E HN 0.829 nan 8.360 nan 0.000 0.466 315 E N 0.676 120.861 120.200 -0.024 0.000 2.204 315 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 315 E C 1.971 178.579 176.600 0.014 0.000 0.989 315 E CA 1.157 57.555 56.400 -0.004 0.000 0.824 315 E CB -0.038 29.662 29.700 -0.000 0.000 0.756 315 E HN 0.256 nan 8.360 nan 0.000 0.477 316 K N 1.182 121.588 120.400 0.011 0.000 2.186 316 K HA -0.011 4.308 4.320 -0.001 0.000 0.202 316 K C 1.915 178.548 176.600 0.054 0.000 1.052 316 K CA 0.450 56.757 56.287 0.033 0.000 0.965 316 K CB 0.114 32.631 32.500 0.028 0.000 0.746 316 K HN -0.001 nan 8.250 nan 0.000 0.457 317 I N 1.568 122.146 120.570 0.014 0.000 2.142 317 I HA -0.285 3.884 4.170 -0.001 0.000 0.240 317 I C 2.495 178.687 176.117 0.124 0.000 1.078 317 I CA 1.836 63.143 61.300 0.011 0.000 1.343 317 I CB -0.797 37.080 38.000 -0.205 0.000 1.046 317 I HN 0.422 nan 8.210 nan 0.000 0.405 318 T N -1.849 112.744 114.554 0.064 0.000 2.833 318 T HA -0.256 4.093 4.350 -0.001 0.000 0.269 318 T C 1.557 176.374 174.700 0.194 0.000 1.054 318 T CA 1.838 64.015 62.100 0.128 0.000 1.135 318 T CB -0.477 68.423 68.868 0.054 0.000 0.869 318 T HN 0.322 nan 8.240 nan 0.000 0.466 319 D N 1.059 121.540 120.400 0.135 0.000 2.097 319 D HA -0.031 4.609 4.640 -0.001 0.000 0.195 319 D C 1.993 178.380 176.300 0.145 0.000 0.989 319 D CA 1.073 55.145 54.000 0.118 0.000 0.827 319 D CB -0.474 40.374 40.800 0.080 0.000 0.966 319 D HN 0.526 nan 8.370 nan 0.000 0.456 320 I N -0.460 120.216 120.570 0.176 0.000 2.179 320 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 320 I C 2.068 178.318 176.117 0.220 0.000 1.088 320 I CA 1.031 62.442 61.300 0.184 0.000 1.357 320 I CB -0.348 37.784 38.000 0.221 0.000 1.051 320 I HN 0.142 nan 8.210 nan 0.000 0.409 321 Y N 2.167 122.589 120.300 0.203 0.000 2.070 321 Y HA -0.316 4.234 4.550 -0.001 0.000 0.280 321 Y C 2.481 178.440 175.900 0.099 0.000 1.148 321 Y CA 1.943 60.146 58.100 0.171 0.000 1.125 321 Y CB -0.341 38.305 38.460 0.310 0.000 0.975 321 Y HN 0.188 nan 8.280 nan 0.000 0.492 322 N N 0.362 119.208 118.700 0.244 0.000 2.166 322 N HA -0.146 4.593 4.740 -0.001 0.000 0.186 322 N C 1.879 177.401 175.510 0.020 0.000 1.019 322 N CA 1.502 54.613 53.050 0.102 0.000 0.856 322 N CB -0.405 38.177 38.487 0.159 0.000 0.993 322 N HN 0.450 nan 8.380 nan 0.000 0.426 323 R N 0.542 121.069 120.500 0.045 0.000 2.096 323 R HA 0.068 4.407 4.340 -0.001 0.000 0.235 323 R C 2.236 178.535 176.300 -0.001 0.000 1.127 323 R CA 0.756 56.871 56.100 0.026 0.000 0.968 323 R CB -0.190 30.136 30.300 0.044 0.000 0.861 323 R HN 0.220 nan 8.270 nan 0.000 0.440 324 I N 0.157 120.715 120.570 -0.019 0.000 2.286 324 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 324 I C 1.893 177.961 176.117 -0.081 0.000 1.104 324 I CA 0.688 61.969 61.300 -0.031 0.000 1.397 324 I CB -0.076 37.913 38.000 -0.019 0.000 1.072 324 I HN 0.102 nan 8.210 nan 0.000 0.417 325 L N 0.688 121.808 121.223 -0.171 0.000 2.353 325 L HA -0.181 4.159 4.340 -0.001 0.000 0.220 325 L C 1.772 178.593 176.870 -0.082 0.000 1.133 325 L CA 1.655 56.384 54.840 -0.185 0.000 0.798 325 L CB -1.053 40.824 42.059 -0.304 0.000 0.922 325 L HN 0.307 nan 8.230 nan 0.000 0.445 326 N N -1.173 117.498 118.700 -0.048 0.000 2.280 326 N HA 0.034 4.773 4.740 -0.001 0.000 0.192 326 N C 1.100 176.602 175.510 -0.012 0.000 1.109 326 N CA 0.663 53.702 53.050 -0.019 0.000 0.855 326 N CB 0.295 38.780 38.487 -0.003 0.000 0.974 326 N HN 0.348 nan 8.380 nan 0.000 0.482 327 G N 1.075 109.865 108.800 -0.017 0.000 2.157 327 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.239 327 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.239 327 G C -0.259 174.637 174.900 -0.007 0.000 0.982 327 G CA -0.074 45.020 45.100 -0.009 0.000 0.650 327 G HN 0.475 nan 8.290 nan 0.000 0.527 328 E N 0.290 120.487 120.200 -0.004 0.000 2.371 328 E HA 0.500 4.849 4.350 -0.001 0.000 0.257 328 E C 0.219 176.816 176.600 -0.004 0.000 1.134 328 E CA 0.256 56.656 56.400 0.000 0.000 0.919 328 E CB 1.028 30.734 29.700 0.009 0.000 1.025 328 E HN 0.136 nan 8.360 nan 0.000 0.438 329 S N 2.327 118.021 115.700 -0.009 0.000 2.488 329 S HA 0.290 4.760 4.470 -0.001 0.000 0.310 329 S C -0.666 173.933 174.600 -0.000 0.000 1.093 329 S CA -0.682 57.504 58.200 -0.024 0.000 1.129 329 S CB -0.279 62.892 63.200 -0.047 0.000 0.989 329 S HN 0.304 nan 8.310 nan 0.000 0.479 330 L N 3.714 124.957 121.223 0.033 0.000 2.305 330 L HA 0.412 4.751 4.340 -0.001 0.000 0.281 330 L C 0.186 177.086 176.870 0.051 0.000 1.085 330 L CA -0.688 54.183 54.840 0.051 0.000 0.813 330 L CB 0.815 42.920 42.059 0.077 0.000 1.157 330 L HN 0.530 nan 8.230 nan 0.000 0.436 331 D N 3.696 124.115 120.400 0.032 0.000 2.524 331 D HA 0.172 4.811 4.640 -0.001 0.000 0.222 331 D C 1.017 177.340 176.300 0.039 0.000 1.142 331 D CA -0.234 53.779 54.000 0.021 0.000 0.973 331 D CB 0.586 41.388 40.800 0.004 0.000 1.025 331 D HN 0.420 nan 8.370 nan 0.000 0.519 332 L N 2.370 123.630 121.223 0.062 0.000 2.447 332 L HA -0.133 4.207 4.340 -0.001 0.000 0.225 332 L C 1.839 178.746 176.870 0.062 0.000 1.148 332 L CA 0.407 55.287 54.840 0.067 0.000 0.808 332 L CB -0.477 41.626 42.059 0.074 0.000 0.928 332 L HN 0.352 nan 8.230 nan 0.000 0.448 333 N N -0.576 118.150 118.700 0.043 0.000 2.348 333 N HA -0.139 4.600 4.740 -0.001 0.000 0.185 333 N C 0.260 175.796 175.510 0.044 0.000 1.019 333 N CA 0.738 53.813 53.050 0.042 0.000 0.880 333 N CB 0.262 38.762 38.487 0.021 0.000 0.965 333 N HN 0.066 nan 8.380 nan 0.000 0.437 334 S N -0.240 115.483 115.700 0.040 0.000 2.614 334 S HA 0.349 4.818 4.470 -0.001 0.000 0.259 334 S C -0.791 173.832 174.600 0.037 0.000 1.118 334 S CA -0.828 57.395 58.200 0.037 0.000 1.065 334 S CB -0.131 63.086 63.200 0.028 0.000 1.121 334 S HN 0.183 nan 8.310 nan 0.000 0.458 335 I N 0.000 120.596 120.570 0.043 0.000 2.984 335 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 335 I CA 0.000 61.326 61.300 0.043 0.000 1.566 335 I CB 0.000 38.021 38.000 0.034 0.000 1.214 335 I HN 0.000 nan 8.210 nan 0.000 0.494