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 2v5s_1_B DATA FIRST_RESID -5 DATA SEQUENCE AYFQGDQKGP VFLKEPTNRI DFSNSTGAEI EcKASGNPMP EIIWIRSDGT DATA SEQUENCE AVGDVPGLRQ ISSDGKLVFP PFRAEDYRQE VHAQVYAcLA RNQFGSIISR DATA SEQUENCE DVHVRAVVAQ YYEADVNKEH VIRGNSAVIK cLIPSFVADF VEVVSWHTDE DATA SEQUENCE EENYFPGAEY DGKYLVLPSG ELHIREVGPE DGYKSYQcRT KHRLTGETRL DATA SEQUENCE SATKGRLVIT EPISSSAPRT PALVQKPLEL MVAHTISLLc PAQGFPAPSF DATA SEQUENCE RWYKFIEGTT RKQAVVLNDR VKQVSGTLII KDAVVEDSGK YLcVVNNSVG DATA SEQUENCE GESVETVLTV TAPLSAKIDP PTQTVDFGRP AVFTCQYTGN PIKTVSWMKD DATA SEQUENCE GKAIGHSESV LRIESVKKED KGMYQCFVRN DRESAEASAE LKLG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -5 A C 0.000 177.724 177.584 0.234 0.000 1.274 -5 A CA 0.000 52.124 52.037 0.146 0.000 0.836 -5 A CB 0.000 19.061 19.000 0.102 0.000 0.831 -4 Y N -0.308 120.043 120.300 0.085 0.000 2.465 -4 Y HA 0.528 5.076 4.550 -0.002 0.000 0.323 -4 Y C -1.765 174.233 175.900 0.164 0.000 1.191 -4 Y CA -1.343 56.790 58.100 0.055 0.000 1.082 -4 Y CB 1.167 39.634 38.460 0.011 0.000 1.334 -4 Y HN 0.882 nan 8.280 nan 0.000 0.449 -3 F N 3.631 123.265 119.950 -0.527 0.000 2.678 -3 F HA 0.677 5.203 4.527 -0.002 0.000 0.308 -3 F C -1.988 173.465 175.800 -0.578 0.000 1.118 -3 F CA -0.908 56.853 58.000 -0.398 0.000 0.959 -3 F CB 1.386 40.291 39.000 -0.159 0.000 1.305 -3 F HN 0.538 nan 8.300 nan 0.000 0.443 -2 Q N 1.947 121.625 119.800 -0.204 0.000 2.378 -2 Q HA 0.823 5.162 4.340 -0.002 0.000 0.276 -2 Q C 0.005 176.051 176.000 0.076 0.000 1.083 -2 Q CA -0.956 54.741 55.803 -0.177 0.000 0.856 -2 Q CB 2.191 30.861 28.738 -0.113 0.000 1.383 -2 Q HN 1.901 nan 8.270 nan 0.000 0.458 -1 G N 0.828 109.637 108.800 0.015 0.000 2.796 -1 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.571 -1 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.571 -1 G C -1.326 173.644 174.900 0.116 0.000 1.370 -1 G CA -0.378 44.756 45.100 0.057 0.000 0.856 -1 G HN 0.703 nan 8.290 nan 0.000 0.538 0 D N 1.534 121.978 120.400 0.073 0.000 2.341 0 D HA 0.393 5.031 4.640 -0.002 0.000 0.245 0 D C 1.171 177.513 176.300 0.071 0.000 1.106 0 D CA 0.190 54.235 54.000 0.074 0.000 0.905 0 D CB 0.689 41.488 40.800 -0.001 0.000 1.202 0 D HN 0.651 nan 8.370 nan 0.000 0.426 1 Q N 0.791 120.644 119.800 0.089 0.000 2.361 1 Q HA 0.165 4.504 4.340 -0.002 0.000 0.276 1 Q C -0.637 175.141 176.000 -0.370 0.000 1.022 1 Q CA 0.035 55.749 55.803 -0.149 0.000 0.898 1 Q CB 0.550 29.240 28.738 -0.081 0.000 1.246 1 Q HN 0.005 nan 8.270 nan 0.000 0.410 2 K N 1.371 121.511 120.400 -0.434 0.000 2.426 2 K HA 0.437 4.756 4.320 -0.002 0.000 0.254 2 K C -0.303 176.002 176.600 -0.491 0.000 0.936 2 K CA -0.132 55.860 56.287 -0.491 0.000 0.801 2 K CB 1.993 34.326 32.500 -0.279 0.000 1.139 2 K HN 0.830 nan 8.250 nan 0.000 0.424 3 G N 3.545 111.968 108.800 -0.627 0.000 2.771 3 G HA2 0.097 4.055 3.960 -0.002 0.000 0.242 3 G HA3 0.097 4.055 3.960 -0.002 0.000 0.242 3 G C -2.168 172.643 174.900 -0.148 0.000 1.233 3 G CA -0.663 44.346 45.100 -0.151 0.000 0.858 3 G HN 0.407 nan 8.290 nan 0.000 0.591 4 P HA 0.366 nan 4.420 nan 0.000 0.274 4 P C -0.701 176.447 177.300 -0.253 0.000 1.237 4 P CA -0.294 62.683 63.100 -0.206 0.000 0.793 4 P CB 1.807 33.362 31.700 -0.242 0.000 0.977 5 V N 3.012 122.748 119.914 -0.297 0.000 2.817 5 V HA 0.417 4.536 4.120 -0.002 0.000 0.303 5 V C -1.430 174.512 176.094 -0.254 0.000 1.151 5 V CA -0.832 61.311 62.300 -0.262 0.000 0.929 5 V CB 1.201 32.951 31.823 -0.123 0.000 1.030 5 V HN 0.192 nan 8.190 nan 0.000 0.427 6 F N 6.574 126.498 119.950 -0.042 0.000 2.456 6 F HA 0.414 4.940 4.527 -0.002 0.000 0.358 6 F C 0.874 176.658 175.800 -0.026 0.000 1.095 6 F CA -0.270 57.706 58.000 -0.039 0.000 1.216 6 F CB 1.258 40.233 39.000 -0.041 0.000 1.125 6 F HN 0.341 nan 8.300 nan 0.000 0.549 7 L N 1.838 123.160 121.223 0.166 0.000 2.500 7 L HA 0.195 4.533 4.340 -0.002 0.000 0.219 7 L C 0.558 177.485 176.870 0.095 0.000 1.057 7 L CA 0.969 55.866 54.840 0.095 0.000 0.854 7 L CB -0.521 41.570 42.059 0.053 0.000 1.078 7 L HN 0.345 nan 8.230 nan 0.000 0.480 8 K N 1.370 121.839 120.400 0.116 0.000 2.483 8 K HA 0.278 4.597 4.320 -0.002 0.000 0.256 8 K C -0.550 176.091 176.600 0.068 0.000 0.961 8 K CA -0.139 56.199 56.287 0.085 0.000 0.873 8 K CB 1.845 34.391 32.500 0.077 0.000 1.107 8 K HN 0.077 nan 8.250 nan 0.000 0.432 9 E N 3.922 124.129 120.200 0.011 0.000 2.331 9 E HA 0.205 4.554 4.350 -0.002 0.000 0.272 9 E C -2.085 174.497 176.600 -0.030 0.000 1.036 9 E CA -1.747 54.587 56.400 -0.110 0.000 0.864 9 E CB 0.969 30.591 29.700 -0.130 0.000 1.035 9 E HN 0.297 nan 8.360 nan 0.000 0.408 10 P HA -0.018 nan 4.420 nan 0.000 0.271 10 P C 0.002 177.346 177.300 0.073 0.000 1.218 10 P CA -0.152 63.004 63.100 0.092 0.000 0.780 10 P CB 0.868 32.702 31.700 0.223 0.000 0.901 11 T N 1.220 115.828 114.554 0.090 0.000 2.698 11 T HA 0.057 4.406 4.350 -0.002 0.000 0.295 11 T C 1.514 176.288 174.700 0.123 0.000 1.007 11 T CA -0.213 61.940 62.100 0.089 0.000 0.980 11 T CB 0.047 68.965 68.868 0.083 0.000 1.036 11 T HN 0.301 nan 8.240 nan 0.000 0.526 12 N N 0.178 118.956 118.700 0.131 0.000 2.278 12 N HA 0.094 4.833 4.740 -0.002 0.000 0.181 12 N C 0.136 175.803 175.510 0.261 0.000 1.023 12 N CA 0.758 53.921 53.050 0.189 0.000 0.862 12 N CB 0.242 38.819 38.487 0.150 0.000 1.003 12 N HN 0.450 nan 8.380 nan 0.000 0.431 13 R N 0.789 121.399 120.500 0.183 0.000 2.437 13 R HA 0.372 4.711 4.340 -0.002 0.000 0.310 13 R C -1.010 175.395 176.300 0.175 0.000 0.955 13 R CA -0.704 55.508 56.100 0.187 0.000 0.851 13 R CB 2.056 32.423 30.300 0.111 0.000 1.161 13 R HN 0.022 nan 8.270 nan 0.000 0.446 14 I N 2.457 123.152 120.570 0.208 0.000 2.389 14 I HA 0.283 4.452 4.170 -0.002 0.000 0.288 14 I C -1.168 175.141 176.117 0.320 0.000 0.999 14 I CA -0.759 60.679 61.300 0.231 0.000 1.129 14 I CB 1.410 39.525 38.000 0.192 0.000 1.288 14 I HN 0.423 nan 8.210 nan 0.000 0.444 15 D N 8.537 129.114 120.400 0.295 0.000 2.375 15 D HA 0.618 5.257 4.640 -0.002 0.000 0.247 15 D C -1.077 175.380 176.300 0.262 0.000 1.061 15 D CA 0.370 54.500 54.000 0.217 0.000 0.834 15 D CB 1.563 42.505 40.800 0.237 0.000 1.247 15 D HN 0.338 nan 8.370 nan 0.000 0.489 16 F N -1.125 118.806 119.950 -0.031 0.000 2.665 16 F HA 0.441 4.967 4.527 -0.002 0.000 0.308 16 F C -0.353 175.406 175.800 -0.069 0.000 1.112 16 F CA -1.176 56.802 58.000 -0.037 0.000 0.972 16 F CB 1.026 40.035 39.000 0.016 0.000 1.295 16 F HN 0.126 nan 8.300 nan 0.000 0.440 17 S N 1.328 117.054 115.700 0.044 0.000 2.593 17 S HA 0.129 4.598 4.470 -0.002 0.000 0.269 17 S C 1.207 175.793 174.600 -0.024 0.000 1.334 17 S CA -0.039 58.105 58.200 -0.095 0.000 1.015 17 S CB 0.487 63.622 63.200 -0.108 0.000 0.912 17 S HN 0.921 nan 8.310 nan 0.000 0.541 18 N N 2.218 120.757 118.700 -0.269 0.000 2.364 18 N HA -0.096 4.643 4.740 -0.002 0.000 0.183 18 N C 1.200 176.480 175.510 -0.383 0.000 1.022 18 N CA 1.352 54.009 53.050 -0.655 0.000 0.883 18 N CB -0.523 37.246 38.487 -1.197 0.000 0.965 18 N HN 0.413 nan 8.380 nan 0.000 0.438 19 S N -0.458 115.125 115.700 -0.195 0.000 2.470 19 S HA 0.035 4.504 4.470 -0.002 0.000 0.225 19 S C 1.651 176.247 174.600 -0.007 0.000 1.006 19 S CA 0.805 58.945 58.200 -0.100 0.000 0.934 19 S CB 0.117 63.262 63.200 -0.092 0.000 0.778 19 S HN 0.486 nan 8.310 nan 0.000 0.517 20 T N 0.565 115.152 114.554 0.055 0.000 3.021 20 T HA 0.433 4.781 4.350 -0.002 0.000 0.245 20 T C 1.125 175.888 174.700 0.106 0.000 1.028 20 T CA 0.732 62.881 62.100 0.081 0.000 1.139 20 T CB -0.287 68.639 68.868 0.096 0.000 0.884 20 T HN 0.590 nan 8.240 nan 0.000 0.457 21 G N 1.233 110.176 108.800 0.239 0.000 2.750 21 G HA2 0.245 4.204 3.960 -0.002 0.000 0.228 21 G HA3 0.245 4.204 3.960 -0.002 0.000 0.228 21 G C -0.435 174.216 174.900 -0.414 0.000 1.367 21 G CA -0.508 44.667 45.100 0.125 0.000 0.871 21 G HN 1.143 nan 8.290 nan 0.000 0.560 22 A N -0.376 122.133 122.820 -0.519 0.000 2.480 22 A HA 0.708 5.027 4.320 -0.002 0.000 0.289 22 A C -0.547 176.897 177.584 -0.232 0.000 1.044 22 A CA 0.033 51.696 52.037 -0.624 0.000 0.761 22 A CB 1.258 19.381 19.000 -1.462 0.000 1.289 22 A HN 0.800 nan 8.150 nan 0.000 0.401 23 E N 1.809 121.907 120.200 -0.170 0.000 2.156 23 E HA 0.608 4.957 4.350 -0.002 0.000 0.279 23 E C -0.986 175.554 176.600 -0.099 0.000 0.965 23 E CA -0.290 56.031 56.400 -0.131 0.000 0.789 23 E CB 1.819 31.465 29.700 -0.090 0.000 1.098 23 E HN 0.585 nan 8.360 nan 0.000 0.397 24 I N 2.234 122.724 120.570 -0.133 0.000 2.499 24 I HA 0.251 4.420 4.170 -0.002 0.000 0.288 24 I C -0.492 175.633 176.117 0.014 0.000 1.048 24 I CA -0.662 60.598 61.300 -0.067 0.000 1.062 24 I CB 2.028 39.956 38.000 -0.121 0.000 1.238 24 I HN 0.496 nan 8.210 nan 0.000 0.426 25 E N 5.727 126.006 120.200 0.132 0.000 2.165 25 E HA 0.459 4.808 4.350 -0.002 0.000 0.266 25 E C -1.708 175.041 176.600 0.248 0.000 0.889 25 E CA -0.539 55.969 56.400 0.180 0.000 0.756 25 E CB 1.991 31.748 29.700 0.095 0.000 1.131 25 E HN 0.708 nan 8.360 nan 0.000 0.411 26 c N 5.581 124.364 118.600 0.306 0.000 2.369 26 c HA 0.615 5.184 4.570 -0.002 0.000 0.322 26 c C -1.200 172.972 174.090 0.136 0.000 1.258 26 c CA -0.488 55.937 56.329 0.159 0.000 1.487 26 c CB 0.083 42.568 42.510 -0.042 0.000 2.165 26 c HN 0.743 nan 8.230 nan 0.000 0.483 27 K N 4.115 124.608 120.400 0.154 0.000 2.565 27 K HA 0.725 5.043 4.320 -0.002 0.000 0.249 27 K C -0.961 175.724 176.600 0.142 0.000 0.958 27 K CA -0.125 56.236 56.287 0.123 0.000 0.806 27 K CB 1.979 34.532 32.500 0.088 0.000 1.194 27 K HN 0.867 nan 8.250 nan 0.000 0.434 28 A N 1.243 124.096 122.820 0.055 0.000 2.527 28 A HA 0.754 5.073 4.320 -0.002 0.000 0.293 28 A C -1.044 176.494 177.584 -0.076 0.000 1.117 28 A CA -0.617 51.392 52.037 -0.047 0.000 0.723 28 A CB 1.867 20.733 19.000 -0.223 0.000 1.313 28 A HN 0.552 nan 8.150 nan 0.000 0.411 29 S N -0.621 115.010 115.700 -0.116 0.000 2.600 29 S HA 0.936 5.405 4.470 -0.002 0.000 0.300 29 S C -0.107 174.411 174.600 -0.137 0.000 1.087 29 S CA 0.395 58.535 58.200 -0.100 0.000 0.965 29 S CB 1.676 64.829 63.200 -0.078 0.000 1.089 29 S HN 2.704 nan 8.310 nan 0.000 0.496 30 G N 1.625 110.347 108.800 -0.131 0.000 2.341 30 G HA2 0.196 4.154 3.960 -0.002 0.000 0.293 30 G HA3 0.196 4.154 3.960 -0.002 0.000 0.293 30 G C -1.998 172.786 174.900 -0.193 0.000 1.298 30 G CA -0.842 44.157 45.100 -0.167 0.000 0.868 30 G HN 0.843 nan 8.290 nan 0.000 0.540 31 N N 1.360 119.898 118.700 -0.270 0.000 2.607 31 N HA 0.465 5.204 4.740 -0.002 0.000 0.271 31 N C -2.899 172.206 175.510 -0.674 0.000 1.142 31 N CA -1.210 51.603 53.050 -0.395 0.000 0.810 31 N CB 3.151 41.475 38.487 -0.271 0.000 1.306 31 N HN 0.372 nan 8.380 nan 0.000 0.536 32 P HA 0.288 nan 4.420 nan 0.000 0.297 32 P C -0.805 176.337 177.300 -0.263 0.000 1.307 32 P CA -0.675 62.102 63.100 -0.538 0.000 0.773 32 P CB 1.177 32.575 31.700 -0.504 0.000 1.265 33 M N 1.305 120.812 119.600 -0.155 0.000 2.180 33 M HA 0.468 4.947 4.480 -0.002 0.000 0.350 33 M C -2.588 173.657 176.300 -0.093 0.000 1.125 33 M CA -2.703 52.533 55.300 -0.106 0.000 1.031 33 M CB 0.946 33.514 32.600 -0.053 0.000 1.623 33 M HN 0.080 nan 8.290 nan 0.000 0.451 34 P HA 0.209 nan 4.420 nan 0.000 0.276 34 P C -1.469 175.790 177.300 -0.069 0.000 1.244 34 P CA -0.315 62.727 63.100 -0.096 0.000 0.801 34 P CB 0.564 32.184 31.700 -0.133 0.000 1.006 35 E N 1.538 121.702 120.200 -0.061 0.000 2.301 35 E HA 0.325 4.674 4.350 -0.002 0.000 0.275 35 E C -0.706 175.860 176.600 -0.057 0.000 1.030 35 E CA -0.620 55.754 56.400 -0.043 0.000 0.852 35 E CB 0.397 30.079 29.700 -0.030 0.000 1.060 35 E HN 0.206 nan 8.360 nan 0.000 0.401 36 I N 5.672 126.214 120.570 -0.047 0.000 2.362 36 I HA 0.344 4.513 4.170 -0.002 0.000 0.289 36 I C -0.350 175.714 176.117 -0.089 0.000 0.994 36 I CA -0.632 60.617 61.300 -0.085 0.000 1.158 36 I CB 0.763 38.723 38.000 -0.067 0.000 1.315 36 I HN 0.607 nan 8.210 nan 0.000 0.451 37 I N 5.259 125.740 120.570 -0.149 0.000 2.498 37 I HA 0.329 4.498 4.170 -0.002 0.000 0.290 37 I C -1.009 175.005 176.117 -0.171 0.000 1.032 37 I CA -0.431 60.822 61.300 -0.079 0.000 1.073 37 I CB 2.029 40.014 38.000 -0.026 0.000 1.251 37 I HN 0.408 nan 8.210 nan 0.000 0.426 38 W N 7.357 128.680 121.300 0.040 0.000 2.361 38 W HA 0.633 5.292 4.660 -0.002 0.000 0.309 38 W C 0.015 176.589 176.519 0.092 0.000 1.122 38 W CA -0.482 56.900 57.345 0.062 0.000 1.208 38 W CB 1.133 30.605 29.460 0.020 0.000 1.246 38 W HN 0.236 nan 8.180 nan 0.000 0.490 39 I N 0.275 121.033 120.570 0.315 0.000 2.750 39 I HA 0.681 4.850 4.170 -0.002 0.000 0.308 39 I C -0.028 176.241 176.117 0.253 0.000 1.016 39 I CA -1.542 59.889 61.300 0.218 0.000 1.098 39 I CB 1.706 39.767 38.000 0.100 0.000 1.279 39 I HN 0.339 nan 8.210 nan 0.000 0.454 40 R N 1.862 122.429 120.500 0.112 0.000 2.543 40 R HA 0.292 4.631 4.340 -0.002 0.000 0.268 40 R C 0.306 176.579 176.300 -0.045 0.000 1.067 40 R CA -0.669 55.404 56.100 -0.045 0.000 1.142 40 R CB 1.051 31.290 30.300 -0.100 0.000 1.110 40 R HN 0.671 nan 8.270 nan 0.000 0.549 41 S N 0.997 116.631 115.700 -0.110 0.000 2.667 41 S HA -0.019 4.450 4.470 -0.002 0.000 0.251 41 S C 0.072 174.624 174.600 -0.079 0.000 1.075 41 S CA -0.093 58.055 58.200 -0.087 0.000 1.130 41 S CB -0.530 62.604 63.200 -0.111 0.000 0.795 41 S HN 0.594 nan 8.310 nan 0.000 0.462 42 D N -1.224 119.137 120.400 -0.065 0.000 2.395 42 D HA 0.332 4.971 4.640 -0.002 0.000 0.213 42 D C 1.229 177.510 176.300 -0.032 0.000 1.110 42 D CA 0.515 54.487 54.000 -0.047 0.000 0.835 42 D CB 0.105 40.879 40.800 -0.043 0.000 0.965 42 D HN 0.303 nan 8.370 nan 0.000 0.505 43 G N -0.581 108.206 108.800 -0.023 0.000 2.259 43 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.217 43 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.217 43 G C 0.484 175.388 174.900 0.008 0.000 1.001 43 G CA 0.054 45.148 45.100 -0.010 0.000 0.627 43 G HN 0.405 nan 8.290 nan 0.000 0.501 44 T N 2.092 116.652 114.554 0.009 0.000 2.919 44 T HA 0.571 4.919 4.350 -0.002 0.000 0.302 44 T C 0.755 175.485 174.700 0.049 0.000 1.031 44 T CA 0.577 62.689 62.100 0.021 0.000 1.127 44 T CB 1.506 70.380 68.868 0.011 0.000 0.952 44 T HN 1.335 nan 8.240 nan 0.000 0.540 45 A N 2.812 125.664 122.820 0.055 0.000 2.401 45 A HA 0.518 4.837 4.320 -0.002 0.000 0.259 45 A C 0.530 178.172 177.584 0.097 0.000 1.103 45 A CA -0.730 51.358 52.037 0.084 0.000 0.789 45 A CB 0.027 19.064 19.000 0.062 0.000 1.035 45 A HN 0.894 nan 8.150 nan 0.000 0.491 46 V N 1.772 121.776 119.914 0.149 0.000 2.509 46 V HA 0.773 4.892 4.120 -0.002 0.000 0.284 46 V C 0.652 176.797 176.094 0.085 0.000 1.047 46 V CA -0.009 62.375 62.300 0.140 0.000 0.952 46 V CB 0.679 32.645 31.823 0.239 0.000 0.988 46 V HN 1.165 nan 8.190 nan 0.000 0.469 47 G N 2.866 111.695 108.800 0.049 0.000 2.562 47 G HA2 0.433 4.392 3.960 -0.002 0.000 0.275 47 G HA3 0.433 4.392 3.960 -0.002 0.000 0.275 47 G C -0.844 174.045 174.900 -0.018 0.000 1.196 47 G CA -0.475 44.633 45.100 0.014 0.000 0.908 47 G HN 0.831 nan 8.290 nan 0.000 0.524 48 D N -1.027 119.352 120.400 -0.035 0.000 2.175 48 D HA 0.451 5.090 4.640 -0.002 0.000 0.248 48 D C -0.239 176.024 176.300 -0.060 0.000 1.047 48 D CA -0.001 53.957 54.000 -0.069 0.000 0.883 48 D CB 1.912 42.673 40.800 -0.066 0.000 1.180 48 D HN 0.094 nan 8.370 nan 0.000 0.438 49 V N 3.460 123.325 119.914 -0.083 0.000 2.340 49 V HA 0.313 4.432 4.120 -0.002 0.000 0.277 49 V C -2.325 173.727 176.094 -0.070 0.000 1.017 49 V CA -1.865 60.392 62.300 -0.071 0.000 0.820 49 V CB 1.201 32.970 31.823 -0.090 0.000 1.028 49 V HN 0.405 nan 8.190 nan 0.000 0.436 50 P HA 0.139 nan 4.420 nan 0.000 0.261 50 P C 1.220 178.511 177.300 -0.015 0.000 1.173 50 P CA 1.866 64.946 63.100 -0.032 0.000 0.760 50 P CB 0.622 32.312 31.700 -0.017 0.000 0.783 51 G N 2.058 110.855 108.800 -0.005 0.000 2.234 51 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.260 51 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.260 51 G C 0.599 175.529 174.900 0.050 0.000 0.987 51 G CA 0.415 45.537 45.100 0.036 0.000 0.625 51 G HN 0.494 nan 8.290 nan 0.000 0.532 52 L N -1.745 119.468 121.223 -0.017 0.000 2.641 52 L HA 0.459 4.798 4.340 -0.002 0.000 0.207 52 L C 1.154 177.970 176.870 -0.090 0.000 1.049 52 L CA 0.369 55.181 54.840 -0.046 0.000 0.866 52 L CB 0.601 42.572 42.059 -0.147 0.000 1.264 52 L HN 0.181 nan 8.230 nan 0.000 0.483 53 R N 0.861 121.245 120.500 -0.194 0.000 2.512 53 R HA 0.396 4.735 4.340 -0.002 0.000 0.291 53 R C -1.688 174.418 176.300 -0.323 0.000 1.097 53 R CA -0.228 55.634 56.100 -0.396 0.000 0.940 53 R CB 1.552 31.670 30.300 -0.303 0.000 1.198 53 R HN 0.089 nan 8.270 nan 0.000 0.429 54 Q N 4.360 123.923 119.800 -0.395 0.000 2.285 54 Q HA 0.385 4.723 4.340 -0.002 0.000 0.269 54 Q C -1.091 174.725 176.000 -0.307 0.000 1.030 54 Q CA -0.991 54.654 55.803 -0.263 0.000 0.788 54 Q CB 2.748 31.375 28.738 -0.184 0.000 1.266 54 Q HN 0.412 nan 8.270 nan 0.000 0.438 55 I N 1.885 122.327 120.570 -0.213 0.000 2.353 55 I HA 0.349 4.518 4.170 -0.002 0.000 0.293 55 I C -0.009 176.063 176.117 -0.075 0.000 0.992 55 I CA 0.462 61.664 61.300 -0.163 0.000 1.268 55 I CB 1.466 39.439 38.000 -0.045 0.000 1.387 55 I HN 0.602 nan 8.210 nan 0.000 0.478 56 S N 2.631 118.300 115.700 -0.052 0.000 2.851 56 S HA 0.536 5.005 4.470 -0.002 0.000 0.317 56 S C -0.493 174.114 174.600 0.012 0.000 1.144 56 S CA -0.897 57.283 58.200 -0.034 0.000 0.862 56 S CB 1.333 64.491 63.200 -0.070 0.000 1.259 56 S HN 0.397 nan 8.310 nan 0.000 0.564 57 S N 1.322 117.026 115.700 0.006 0.000 2.430 57 S HA 0.442 4.911 4.470 -0.002 0.000 0.289 57 S C -0.886 173.731 174.600 0.028 0.000 1.143 57 S CA -0.298 57.915 58.200 0.020 0.000 1.067 57 S CB 0.103 63.310 63.200 0.012 0.000 0.964 57 S HN 0.604 nan 8.310 nan 0.000 0.485 58 D N 2.331 122.758 120.400 0.045 0.000 2.760 58 D HA 0.321 4.960 4.640 -0.002 0.000 0.314 58 D C 0.736 177.084 176.300 0.080 0.000 1.464 58 D CA 0.035 54.067 54.000 0.053 0.000 0.797 58 D CB 0.439 41.260 40.800 0.035 0.000 1.149 58 D HN 0.701 nan 8.370 nan 0.000 0.455 59 G N -0.024 108.851 108.800 0.125 0.000 4.162 59 G HA2 0.037 3.996 3.960 -0.002 0.000 0.252 59 G HA3 0.037 3.996 3.960 -0.002 0.000 0.252 59 G C 0.359 175.501 174.900 0.404 0.000 1.064 59 G CA -0.297 44.932 45.100 0.215 0.000 0.850 59 G HN -0.102 nan 8.290 nan 0.000 0.454 60 K N 1.074 121.597 120.400 0.205 0.000 2.276 60 K HA 0.386 4.705 4.320 -0.002 0.000 0.285 60 K C -1.192 175.309 176.600 -0.164 0.000 1.062 60 K CA -0.618 55.706 56.287 0.062 0.000 0.918 60 K CB 2.307 34.799 32.500 -0.014 0.000 1.055 60 K HN 0.075 nan 8.250 nan 0.000 0.477 61 L N 4.571 125.506 121.223 -0.480 0.000 2.264 61 L HA 0.280 4.619 4.340 -0.002 0.000 0.289 61 L C -0.998 175.445 176.870 -0.712 0.000 1.044 61 L CA -0.453 53.845 54.840 -0.904 0.000 0.807 61 L CB 1.511 42.582 42.059 -1.647 0.000 1.192 61 L HN 0.256 nan 8.230 nan 0.000 0.425 62 V N 6.170 125.644 119.914 -0.734 0.000 2.444 62 V HA 0.407 4.525 4.120 -0.002 0.000 0.294 62 V C -0.750 174.920 176.094 -0.706 0.000 1.022 62 V CA -0.360 61.615 62.300 -0.542 0.000 0.850 62 V CB 1.430 33.070 31.823 -0.304 0.000 0.992 62 V HN 0.486 nan 8.190 nan 0.000 0.426 63 F N 6.128 125.952 119.950 -0.210 0.000 2.293 63 F HA 0.474 5.000 4.527 -0.002 0.000 0.370 63 F C -2.107 173.708 175.800 0.025 0.000 1.090 63 F CA -2.593 55.365 58.000 -0.071 0.000 1.133 63 F CB 0.898 39.914 39.000 0.027 0.000 1.360 63 F HN 0.309 nan 8.300 nan 0.000 0.489 64 P HA 0.060 nan 4.420 nan 0.000 0.268 64 P C -2.460 175.044 177.300 0.339 0.000 1.208 64 P CA -0.934 62.268 63.100 0.170 0.000 0.777 64 P CB 0.068 31.839 31.700 0.119 0.000 0.875 65 P HA 0.051 nan 4.420 nan 0.000 0.264 65 P C -0.855 176.620 177.300 0.291 0.000 1.183 65 P CA 0.740 63.976 63.100 0.227 0.000 0.763 65 P CB -0.102 31.652 31.700 0.090 0.000 0.807 66 F N -0.029 119.978 119.950 0.095 0.000 2.643 66 F HA 0.636 5.162 4.527 -0.002 0.000 0.314 66 F C -0.308 175.523 175.800 0.052 0.000 1.096 66 F CA -1.613 56.439 58.000 0.086 0.000 0.953 66 F CB 1.354 40.436 39.000 0.137 0.000 1.345 66 F HN 0.000 nan 8.300 nan 0.000 0.468 67 R N 1.020 121.605 120.500 0.143 0.000 2.539 67 R HA 0.530 4.869 4.340 -0.002 0.000 0.275 67 R C 0.922 177.287 176.300 0.108 0.000 1.077 67 R CA 0.003 56.131 56.100 0.047 0.000 1.097 67 R CB 1.240 31.588 30.300 0.081 0.000 1.018 67 R HN 0.993 nan 8.270 nan 0.000 0.483 68 A N 2.845 125.671 122.820 0.009 0.000 1.927 68 A HA -0.303 4.016 4.320 -0.002 0.000 0.220 68 A C 1.986 179.663 177.584 0.156 0.000 1.185 68 A CA 2.199 54.268 52.037 0.053 0.000 0.639 68 A CB -0.677 18.317 19.000 -0.009 0.000 0.820 68 A HN 0.957 nan 8.150 nan 0.000 0.451 69 E N -0.935 119.340 120.200 0.125 0.000 2.267 69 E HA -0.215 4.134 4.350 -0.002 0.000 0.197 69 E C 0.280 176.986 176.600 0.178 0.000 0.998 69 E CA 1.416 57.889 56.400 0.123 0.000 0.830 69 E CB -0.288 29.464 29.700 0.086 0.000 0.751 69 E HN 0.484 nan 8.360 nan 0.000 0.491 70 D N -0.261 120.296 120.400 0.261 0.000 2.363 70 D HA 0.024 4.662 4.640 -0.002 0.000 0.214 70 D C -0.717 175.758 176.300 0.291 0.000 1.093 70 D CA -0.190 53.969 54.000 0.265 0.000 0.837 70 D CB -0.169 40.808 40.800 0.295 0.000 0.948 70 D HN 0.240 nan 8.370 nan 0.000 0.507 71 Y N 1.910 122.350 120.300 0.233 0.000 2.526 71 Y HA 0.131 4.680 4.550 -0.002 0.000 0.330 71 Y C 0.002 176.007 175.900 0.174 0.000 1.156 71 Y CA 0.153 58.364 58.100 0.186 0.000 1.419 71 Y CB 0.358 38.919 38.460 0.167 0.000 1.250 71 Y HN -0.303 nan 8.280 nan 0.000 0.540 72 R N 5.956 126.291 120.500 -0.275 0.000 2.473 72 R HA 0.078 4.417 4.340 -0.002 0.000 0.303 72 R C 0.771 176.750 176.300 -0.534 0.000 1.002 72 R CA -0.568 55.364 56.100 -0.280 0.000 0.884 72 R CB 1.561 31.748 30.300 -0.189 0.000 1.173 72 R HN 0.873 nan 8.270 nan 0.000 0.464 73 Q N 2.474 122.053 119.800 -0.368 0.000 2.152 73 Q HA -0.240 4.099 4.340 -0.002 0.000 0.206 73 Q C 1.382 177.297 176.000 -0.142 0.000 0.985 73 Q CA 2.084 57.785 55.803 -0.170 0.000 0.863 73 Q CB 0.371 29.166 28.738 0.095 0.000 0.904 73 Q HN 0.598 nan 8.270 nan 0.000 0.422 74 E N -0.622 119.502 120.200 -0.128 0.000 2.153 74 E HA -0.148 4.201 4.350 -0.002 0.000 0.194 74 E C 1.887 178.408 176.600 -0.131 0.000 0.988 74 E CA 1.399 57.734 56.400 -0.109 0.000 0.811 74 E CB -0.274 29.380 29.700 -0.077 0.000 0.746 74 E HN 0.302 nan 8.360 nan 0.000 0.466 75 V N 0.585 120.368 119.914 -0.220 0.000 2.599 75 V HA -0.094 4.025 4.120 -0.002 0.000 0.245 75 V C 1.635 177.596 176.094 -0.222 0.000 1.046 75 V CA 1.565 63.743 62.300 -0.204 0.000 1.065 75 V CB -0.519 31.015 31.823 -0.481 0.000 0.703 75 V HN 0.299 nan 8.190 nan 0.000 0.464 76 H N -0.648 118.268 119.070 -0.257 0.000 2.595 76 H HA 0.534 5.088 4.556 -0.002 0.000 0.265 76 H C 0.819 176.036 175.328 -0.185 0.000 0.953 76 H CA 0.529 56.372 56.048 -0.341 0.000 1.197 76 H CB 0.459 29.819 29.762 -0.670 0.000 1.438 76 H HN 0.409 nan 8.280 nan 0.000 0.531 77 A N 1.220 124.030 122.820 -0.016 0.000 2.586 77 A HA 0.539 4.858 4.320 -0.002 0.000 0.320 77 A C -0.809 176.763 177.584 -0.020 0.000 1.281 77 A CA -0.414 51.648 52.037 0.042 0.000 0.775 77 A CB 0.634 19.711 19.000 0.127 0.000 1.122 77 A HN 0.233 nan 8.150 nan 0.000 0.470 78 Q N 0.891 120.670 119.800 -0.036 0.000 2.503 78 Q HA 0.450 4.788 4.340 -0.002 0.000 0.268 78 Q C -2.078 173.802 176.000 -0.199 0.000 0.982 78 Q CA -0.325 55.366 55.803 -0.187 0.000 0.907 78 Q CB 1.967 30.494 28.738 -0.351 0.000 1.467 78 Q HN 0.534 nan 8.270 nan 0.000 0.394 79 V N 4.925 124.675 119.914 -0.272 0.000 2.364 79 V HA 0.475 4.594 4.120 -0.002 0.000 0.272 79 V C -0.704 175.215 176.094 -0.293 0.000 1.036 79 V CA -0.308 61.829 62.300 -0.272 0.000 0.880 79 V CB 0.077 31.687 31.823 -0.356 0.000 0.991 79 V HN 0.687 nan 8.190 nan 0.000 0.460 80 Y N 2.552 122.857 120.300 0.008 0.000 2.488 80 Y HA 0.790 5.339 4.550 -0.002 0.000 0.325 80 Y C 0.517 176.505 175.900 0.147 0.000 1.204 80 Y CA -0.576 57.602 58.100 0.131 0.000 1.229 80 Y CB 1.617 40.227 38.460 0.249 0.000 1.274 80 Y HN 0.673 nan 8.280 nan 0.000 0.493 81 A N 0.183 123.226 122.820 0.372 0.000 2.454 81 A HA 0.583 4.902 4.320 -0.002 0.000 0.302 81 A C -1.556 176.062 177.584 0.057 0.000 1.079 81 A CA -0.718 51.435 52.037 0.195 0.000 0.731 81 A CB 1.014 20.050 19.000 0.061 0.000 1.299 81 A HN 0.877 nan 8.150 nan 0.000 0.413 82 c N 2.787 121.196 118.600 -0.317 0.000 2.307 82 c HA 0.698 5.266 4.570 -0.002 0.000 0.340 82 c C -0.205 173.746 174.090 -0.232 0.000 1.275 82 c CA -0.495 55.371 56.329 -0.772 0.000 1.811 82 c CB -1.023 40.904 42.510 -0.972 0.000 2.372 82 c HN 0.816 nan 8.230 nan 0.000 0.531 83 L N 7.020 128.120 121.223 -0.206 0.000 2.333 83 L HA 0.774 5.112 4.340 -0.002 0.000 0.280 83 L C -0.287 176.554 176.870 -0.049 0.000 1.004 83 L CA -0.121 54.707 54.840 -0.019 0.000 0.820 83 L CB 1.392 43.440 42.059 -0.019 0.000 1.247 83 L HN 0.854 nan 8.230 nan 0.000 0.416 84 A N 6.177 128.973 122.820 -0.040 0.000 2.330 84 A HA 0.767 5.085 4.320 -0.002 0.000 0.313 84 A C -0.864 176.634 177.584 -0.143 0.000 1.124 84 A CA -0.704 51.247 52.037 -0.142 0.000 0.774 84 A CB 1.360 20.179 19.000 -0.303 0.000 1.198 84 A HN 0.863 nan 8.150 nan 0.000 0.465 85 R N 1.740 122.176 120.500 -0.106 0.000 2.673 85 R HA 0.562 4.901 4.340 -0.002 0.000 0.281 85 R C -1.036 175.221 176.300 -0.070 0.000 0.991 85 R CA -0.447 55.606 56.100 -0.078 0.000 0.896 85 R CB 1.449 31.716 30.300 -0.055 0.000 1.201 85 R HN 0.982 nan 8.270 nan 0.000 0.457 86 N N 0.690 119.358 118.700 -0.053 0.000 3.102 86 N HA 0.048 4.787 4.740 -0.002 0.000 0.299 86 N C 0.276 175.776 175.510 -0.017 0.000 1.482 86 N CA -0.746 52.276 53.050 -0.046 0.000 0.785 86 N CB 0.406 38.844 38.487 -0.082 0.000 1.680 86 N HN 0.639 nan 8.380 nan 0.000 0.594 87 Q N -0.786 119.008 119.800 -0.011 0.000 2.112 87 Q HA -0.213 4.126 4.340 -0.002 0.000 0.206 87 Q C 1.231 177.244 176.000 0.023 0.000 0.987 87 Q CA 1.457 57.266 55.803 0.010 0.000 0.858 87 Q CB -0.580 28.178 28.738 0.033 0.000 0.905 87 Q HN 0.559 nan 8.270 nan 0.000 0.420 88 F N 1.511 121.412 119.950 -0.082 0.000 2.051 88 F HA 0.054 4.579 4.527 -0.002 0.000 0.296 88 F C 1.205 176.967 175.800 -0.065 0.000 1.122 88 F CA 1.990 59.950 58.000 -0.066 0.000 1.201 88 F CB -0.141 38.808 39.000 -0.084 0.000 0.978 88 F HN 0.264 nan 8.300 nan 0.000 0.472 89 G N -1.527 107.299 108.800 0.043 0.000 2.561 89 G HA2 0.457 4.416 3.960 -0.002 0.000 0.310 89 G HA3 0.457 4.416 3.960 -0.002 0.000 0.310 89 G C -1.753 173.124 174.900 -0.038 0.000 1.292 89 G CA -0.206 44.852 45.100 -0.070 0.000 0.811 89 G HN 0.487 nan 8.290 nan 0.000 0.482 90 S N -1.252 114.409 115.700 -0.067 0.000 2.595 90 S HA 0.830 5.299 4.470 -0.002 0.000 0.281 90 S C -0.670 173.896 174.600 -0.056 0.000 1.117 90 S CA -0.632 57.528 58.200 -0.067 0.000 0.873 90 S CB 1.776 64.944 63.200 -0.054 0.000 1.108 90 S HN 1.646 nan 8.310 nan 0.000 0.477 91 I N -1.348 119.185 120.570 -0.061 0.000 2.686 91 I HA 0.685 4.853 4.170 -0.002 0.000 0.295 91 I C -1.475 174.749 176.117 0.179 0.000 1.114 91 I CA -1.366 59.938 61.300 0.008 0.000 1.038 91 I CB 1.736 39.642 38.000 -0.157 0.000 1.238 91 I HN 0.637 nan 8.210 nan 0.000 0.420 92 I N 3.568 124.345 120.570 0.345 0.000 2.493 92 I HA 0.387 4.555 4.170 -0.002 0.000 0.298 92 I C 0.663 177.025 176.117 0.409 0.000 0.998 92 I CA -0.613 60.904 61.300 0.361 0.000 1.137 92 I CB 2.362 40.504 38.000 0.236 0.000 1.310 92 I HN 0.880 nan 8.210 nan 0.000 0.445 93 S N 5.425 121.145 115.700 0.034 0.000 2.624 93 S HA 0.351 4.820 4.470 -0.002 0.000 0.263 93 S C 0.236 174.865 174.600 0.049 0.000 1.287 93 S CA -0.814 57.174 58.200 -0.353 0.000 0.990 93 S CB 0.754 63.516 63.200 -0.731 0.000 0.950 93 S HN 0.740 nan 8.310 nan 0.000 0.561 94 R N 0.470 120.984 120.500 0.024 0.000 2.756 94 R HA 0.098 4.437 4.340 -0.002 0.000 0.264 94 R C -0.982 175.353 176.300 0.058 0.000 1.026 94 R CA -0.254 55.924 56.100 0.130 0.000 1.121 94 R CB -0.338 30.006 30.300 0.074 0.000 0.999 94 R HN 0.559 nan 8.270 nan 0.000 0.449 95 D N 1.102 121.528 120.400 0.043 0.000 2.478 95 D HA 0.041 4.680 4.640 -0.002 0.000 0.234 95 D C -0.474 175.822 176.300 -0.006 0.000 1.154 95 D CA 0.263 54.237 54.000 -0.043 0.000 0.874 95 D CB 0.810 41.526 40.800 -0.140 0.000 1.198 95 D HN 0.291 nan 8.370 nan 0.000 0.455 96 V N 3.882 123.786 119.914 -0.017 0.000 2.340 96 V HA 0.068 4.187 4.120 -0.002 0.000 0.277 96 V C -0.067 176.061 176.094 0.057 0.000 1.017 96 V CA -0.772 61.599 62.300 0.118 0.000 0.820 96 V CB 0.898 32.889 31.823 0.281 0.000 1.028 96 V HN 0.454 nan 8.190 nan 0.000 0.436 97 H N 3.304 122.461 119.070 0.146 0.000 2.878 97 H HA 0.366 4.920 4.556 -0.002 0.000 0.290 97 H C -0.441 174.974 175.328 0.146 0.000 1.065 97 H CA -0.101 56.018 56.048 0.119 0.000 1.477 97 H CB 1.909 31.718 29.762 0.078 0.000 1.484 97 H HN 0.346 nan 8.280 nan 0.000 0.504 98 V N 5.286 125.337 119.914 0.228 0.000 2.398 98 V HA 0.268 4.387 4.120 -0.002 0.000 0.286 98 V C 0.360 176.514 176.094 0.099 0.000 1.026 98 V CA -0.604 61.804 62.300 0.180 0.000 0.868 98 V CB 1.735 33.657 31.823 0.165 0.000 0.982 98 V HN 0.703 nan 8.190 nan 0.000 0.443 99 R N 4.273 124.800 120.500 0.045 0.000 2.545 99 R HA 0.682 5.020 4.340 -0.002 0.000 0.289 99 R C -0.445 175.607 176.300 -0.414 0.000 1.327 99 R CA -0.312 55.757 56.100 -0.050 0.000 1.040 99 R CB 1.183 31.533 30.300 0.085 0.000 1.176 99 R HN 0.797 nan 8.270 nan 0.000 0.518 100 A N 3.134 125.626 122.820 -0.546 0.000 2.363 100 A HA 0.517 4.836 4.320 -0.002 0.000 0.270 100 A C -0.578 176.857 177.584 -0.247 0.000 1.121 100 A CA -0.366 51.205 52.037 -0.777 0.000 0.800 100 A CB 1.151 19.886 19.000 -0.442 0.000 1.052 100 A HN 0.435 nan 8.150 nan 0.000 0.493 101 V N 4.017 123.743 119.914 -0.314 0.000 2.447 101 V HA 0.205 4.324 4.120 -0.002 0.000 0.292 101 V C -0.142 175.814 176.094 -0.231 0.000 1.021 101 V CA -0.598 61.562 62.300 -0.234 0.000 0.850 101 V CB 1.517 33.118 31.823 -0.370 0.000 1.005 101 V HN 0.673 nan 8.190 nan 0.000 0.426 102 V N 4.385 124.183 119.914 -0.195 0.000 2.521 102 V HA 0.289 4.407 4.120 -0.002 0.000 0.286 102 V C 1.165 177.151 176.094 -0.180 0.000 1.034 102 V CA -0.055 62.118 62.300 -0.212 0.000 1.045 102 V CB 1.229 32.944 31.823 -0.180 0.000 0.974 102 V HN 1.036 nan 8.190 nan 0.000 0.480 103 A N 6.091 128.792 122.820 -0.197 0.000 2.532 103 A HA 0.122 4.440 4.320 -0.002 0.000 0.269 103 A C 0.311 177.842 177.584 -0.087 0.000 1.079 103 A CA 0.555 52.488 52.037 -0.173 0.000 0.800 103 A CB -0.366 18.536 19.000 -0.163 0.000 1.000 103 A HN 0.855 nan 8.150 nan 0.000 0.522 104 Q N 0.873 120.652 119.800 -0.035 0.000 2.397 104 Q HA 0.301 4.640 4.340 -0.002 0.000 0.275 104 Q C -1.219 174.878 176.000 0.160 0.000 1.090 104 Q CA -0.835 55.008 55.803 0.067 0.000 0.809 104 Q CB 2.240 31.030 28.738 0.086 0.000 1.362 104 Q HN 0.763 nan 8.270 nan 0.000 0.431 105 Y N 3.241 123.579 120.300 0.064 0.000 2.717 105 Y HA 0.008 4.557 4.550 -0.002 0.000 0.330 105 Y C -1.076 174.931 175.900 0.178 0.000 1.217 105 Y CA 0.588 58.720 58.100 0.054 0.000 1.506 105 Y CB 0.107 38.568 38.460 0.001 0.000 1.268 105 Y HN 0.496 nan 8.280 nan 0.000 0.561 106 Y N 2.742 122.679 120.300 -0.606 0.000 2.644 106 Y HA 0.676 5.225 4.550 -0.002 0.000 0.338 106 Y C -1.707 173.775 175.900 -0.697 0.000 1.119 106 Y CA -1.490 56.344 58.100 -0.443 0.000 1.060 106 Y CB 1.242 39.627 38.460 -0.125 0.000 1.294 106 Y HN 0.584 nan 8.280 nan 0.000 0.472 107 E N 1.717 121.702 120.200 -0.358 0.000 2.314 107 E HA 0.782 5.130 4.350 -0.002 0.000 0.272 107 E C -1.483 175.122 176.600 0.008 0.000 0.884 107 E CA -1.368 54.839 56.400 -0.321 0.000 0.753 107 E CB 2.439 32.035 29.700 -0.173 0.000 1.213 107 E HN 0.982 nan 8.360 nan 0.000 0.432 108 A N 2.869 125.694 122.820 0.008 0.000 2.286 108 A HA 0.466 4.785 4.320 -0.002 0.000 0.286 108 A C -0.559 177.028 177.584 0.005 0.000 1.097 108 A CA -0.423 51.635 52.037 0.035 0.000 0.821 108 A CB 0.556 19.574 19.000 0.030 0.000 1.076 108 A HN 0.725 nan 8.150 nan 0.000 0.490 109 D N -0.742 119.669 120.400 0.019 0.000 2.523 109 D HA 0.573 5.212 4.640 -0.002 0.000 0.236 109 D C -1.460 174.879 176.300 0.065 0.000 1.094 109 D CA -0.098 53.924 54.000 0.036 0.000 0.942 109 D CB 2.167 42.992 40.800 0.042 0.000 1.447 109 D HN 0.203 nan 8.370 nan 0.000 0.479 110 V N 1.740 121.711 119.914 0.094 0.000 2.567 110 V HA 0.307 4.426 4.120 -0.002 0.000 0.298 110 V C -0.184 175.985 176.094 0.125 0.000 1.047 110 V CA -0.780 61.614 62.300 0.157 0.000 0.880 110 V CB 1.556 33.535 31.823 0.261 0.000 1.009 110 V HN 0.421 nan 8.190 nan 0.000 0.429 111 N N 2.392 121.153 118.700 0.103 0.000 2.491 111 N HA 0.493 5.232 4.740 -0.002 0.000 0.279 111 N C -0.454 175.092 175.510 0.060 0.000 1.236 111 N CA -1.059 52.038 53.050 0.077 0.000 0.982 111 N CB 1.108 39.637 38.487 0.070 0.000 1.194 111 N HN 0.512 nan 8.380 nan 0.000 0.582 112 K N 0.964 121.388 120.400 0.040 0.000 2.484 112 K HA -0.008 4.311 4.320 -0.002 0.000 0.280 112 K C -0.599 175.989 176.600 -0.021 0.000 1.013 112 K CA 0.556 56.829 56.287 -0.023 0.000 1.029 112 K CB 0.356 32.829 32.500 -0.045 0.000 0.902 112 K HN 0.365 nan 8.250 nan 0.000 0.481 113 E N 2.799 122.944 120.200 -0.093 0.000 2.145 113 E HA 0.134 4.483 4.350 -0.002 0.000 0.270 113 E C -1.212 175.301 176.600 -0.145 0.000 0.906 113 E CA -0.504 55.861 56.400 -0.057 0.000 0.761 113 E CB 0.593 30.250 29.700 -0.072 0.000 1.116 113 E HN 0.420 nan 8.360 nan 0.000 0.408 114 H N 3.216 122.272 119.070 -0.022 0.000 2.517 114 H HA 0.484 5.039 4.556 -0.002 0.000 0.317 114 H C -0.267 175.045 175.328 -0.027 0.000 1.080 114 H CA -0.621 55.412 56.048 -0.025 0.000 1.301 114 H CB 1.121 30.872 29.762 -0.018 0.000 1.425 114 H HN 0.377 nan 8.280 nan 0.000 0.471 115 V N 1.300 121.243 119.914 0.047 0.000 3.049 115 V HA 0.461 4.579 4.120 -0.002 0.000 0.309 115 V C -0.148 175.952 176.094 0.010 0.000 1.148 115 V CA -1.174 61.139 62.300 0.022 0.000 0.990 115 V CB 2.031 33.841 31.823 -0.022 0.000 1.039 115 V HN 0.545 nan 8.190 nan 0.000 0.430 116 I N 3.160 123.740 120.570 0.016 0.000 2.496 116 I HA 0.337 4.506 4.170 -0.002 0.000 0.285 116 I C 1.045 177.158 176.117 -0.007 0.000 1.080 116 I CA -0.130 61.167 61.300 -0.005 0.000 1.404 116 I CB 0.642 38.663 38.000 0.036 0.000 1.403 116 I HN 0.774 nan 8.210 nan 0.000 0.539 117 R N 5.134 125.603 120.500 -0.052 0.000 2.537 117 R HA 0.041 4.380 4.340 -0.002 0.000 0.281 117 R C 0.992 177.313 176.300 0.034 0.000 0.988 117 R CA 1.315 57.396 56.100 -0.031 0.000 1.077 117 R CB 0.068 30.330 30.300 -0.064 0.000 0.932 117 R HN 1.012 nan 8.270 nan 0.000 0.409 118 G N 3.156 111.983 108.800 0.046 0.000 2.279 118 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.223 118 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.223 118 G C 0.038 174.987 174.900 0.081 0.000 1.015 118 G CA -0.002 45.150 45.100 0.086 0.000 0.621 118 G HN 0.681 nan 8.290 nan 0.000 0.506 119 N N 1.122 119.871 118.700 0.081 0.000 2.467 119 N HA 0.423 5.162 4.740 -0.002 0.000 0.262 119 N C 0.283 175.797 175.510 0.006 0.000 1.234 119 N CA 0.331 53.428 53.050 0.078 0.000 0.952 119 N CB 0.767 39.308 38.487 0.090 0.000 1.158 119 N HN 0.291 nan 8.380 nan 0.000 0.463 120 S N 0.213 115.910 115.700 -0.005 0.000 2.584 120 S HA 0.396 4.864 4.470 -0.002 0.000 0.270 120 S C 0.028 174.521 174.600 -0.179 0.000 1.346 120 S CA -0.616 57.498 58.200 -0.144 0.000 1.018 120 S CB 1.013 64.135 63.200 -0.131 0.000 0.899 120 S HN 0.671 nan 8.310 nan 0.000 0.542 121 A N 1.388 124.012 122.820 -0.327 0.000 2.435 121 A HA 0.713 5.032 4.320 -0.002 0.000 0.304 121 A C -1.253 176.112 177.584 -0.365 0.000 1.064 121 A CA -0.642 51.231 52.037 -0.272 0.000 0.727 121 A CB 1.345 20.216 19.000 -0.214 0.000 1.284 121 A HN 0.577 nan 8.150 nan 0.000 0.415 122 V N 3.928 123.695 119.914 -0.245 0.000 2.349 122 V HA 0.277 4.396 4.120 -0.002 0.000 0.284 122 V C -0.650 175.303 176.094 -0.235 0.000 1.014 122 V CA -0.498 61.663 62.300 -0.232 0.000 0.826 122 V CB 1.000 32.760 31.823 -0.106 0.000 1.009 122 V HN 0.690 nan 8.190 nan 0.000 0.431 123 I N 4.204 124.545 120.570 -0.382 0.000 2.416 123 I HA 0.388 4.557 4.170 -0.002 0.000 0.288 123 I C 0.328 176.300 176.117 -0.241 0.000 1.051 123 I CA -0.332 60.743 61.300 -0.374 0.000 1.375 123 I CB 0.679 38.262 38.000 -0.694 0.000 1.407 123 I HN 0.500 nan 8.210 nan 0.000 0.516 124 K N 4.182 124.593 120.400 0.019 0.000 2.123 124 K HA 0.402 4.721 4.320 -0.002 0.000 0.259 124 K C -0.920 175.889 176.600 0.348 0.000 0.960 124 K CA -0.311 56.074 56.287 0.164 0.000 0.872 124 K CB 1.579 34.133 32.500 0.089 0.000 1.079 124 K HN 0.708 nan 8.250 nan 0.000 0.440 125 c N 5.320 124.126 118.600 0.344 0.000 2.239 125 c HA 0.445 5.014 4.570 -0.002 0.000 0.325 125 c C -0.534 173.603 174.090 0.078 0.000 1.231 125 c CA -0.854 55.580 56.329 0.175 0.000 1.652 125 c CB -1.127 41.394 42.510 0.018 0.000 2.284 125 c HN 0.667 nan 8.230 nan 0.000 0.499 126 L N 7.904 129.161 121.223 0.057 0.000 2.342 126 L HA 0.404 4.743 4.340 -0.002 0.000 0.285 126 L C -0.043 176.818 176.870 -0.015 0.000 1.095 126 L CA 0.225 55.077 54.840 0.019 0.000 0.843 126 L CB 0.237 42.313 42.059 0.028 0.000 1.201 126 L HN 0.584 nan 8.230 nan 0.000 0.445 127 I N 5.301 125.838 120.570 -0.055 0.000 2.354 127 I HA 0.293 4.462 4.170 -0.002 0.000 0.292 127 I C -1.839 174.162 176.117 -0.194 0.000 0.989 127 I CA -2.037 59.199 61.300 -0.106 0.000 1.188 127 I CB 1.513 39.429 38.000 -0.140 0.000 1.342 127 I HN 0.353 nan 8.210 nan 0.000 0.457 128 P HA -0.049 nan 4.420 nan 0.000 0.256 128 P C 0.969 177.857 177.300 -0.687 0.000 1.173 128 P CA 0.197 62.964 63.100 -0.555 0.000 0.768 128 P CB 0.505 31.738 31.700 -0.778 0.000 0.758 129 S N 3.985 119.376 115.700 -0.515 0.000 2.393 129 S HA -0.306 4.162 4.470 -0.002 0.000 0.234 129 S C 1.469 175.891 174.600 -0.297 0.000 1.064 129 S CA 1.968 59.980 58.200 -0.313 0.000 1.088 129 S CB -1.712 61.415 63.200 -0.123 0.000 0.939 129 S HN 0.504 nan 8.310 nan 0.000 0.448 130 F N 1.832 121.748 119.950 -0.056 0.000 2.805 130 F HA 0.437 4.962 4.527 -0.002 0.000 0.301 130 F C 1.520 177.294 175.800 -0.044 0.000 1.196 130 F CA 0.082 58.053 58.000 -0.047 0.000 1.439 130 F CB -0.648 38.347 39.000 -0.008 0.000 1.117 130 F HN 0.255 nan 8.300 nan 0.000 0.581 131 V N -3.564 116.238 119.914 -0.186 0.000 3.398 131 V HA 0.570 4.689 4.120 -0.002 0.000 0.298 131 V C 1.813 177.712 176.094 -0.324 0.000 1.496 131 V CA 0.255 62.473 62.300 -0.136 0.000 1.044 131 V CB -0.186 31.483 31.823 -0.256 0.000 0.880 131 V HN 0.136 nan 8.190 nan 0.000 0.443 132 A N 0.670 123.280 122.820 -0.351 0.000 2.070 132 A HA -0.157 4.162 4.320 -0.002 0.000 0.220 132 A C 1.699 179.052 177.584 -0.384 0.000 1.159 132 A CA 2.038 53.877 52.037 -0.331 0.000 0.656 132 A CB -0.617 18.225 19.000 -0.264 0.000 0.800 132 A HN 0.535 nan 8.150 nan 0.000 0.453 133 D N -1.441 118.614 120.400 -0.575 0.000 2.310 133 D HA -0.043 4.595 4.640 -0.002 0.000 0.212 133 D C 0.562 176.374 176.300 -0.814 0.000 0.965 133 D CA 0.987 54.517 54.000 -0.784 0.000 0.879 133 D CB -0.104 40.027 40.800 -1.116 0.000 0.921 133 D HN 0.544 nan 8.370 nan 0.000 0.510 134 F N -0.843 118.921 119.950 -0.311 0.000 2.784 134 F HA 0.199 4.725 4.527 -0.002 0.000 0.323 134 F C 0.457 175.936 175.800 -0.535 0.000 1.085 134 F CA -0.315 57.408 58.000 -0.461 0.000 1.196 134 F CB 0.538 39.097 39.000 -0.735 0.000 1.053 134 F HN -0.342 nan 8.300 nan 0.000 0.578 135 V N 2.480 122.208 119.914 -0.310 0.000 2.555 135 V HA 0.460 4.578 4.120 -0.002 0.000 0.302 135 V C -0.442 175.552 176.094 -0.167 0.000 1.038 135 V CA -0.783 61.355 62.300 -0.271 0.000 0.887 135 V CB 1.997 33.582 31.823 -0.397 0.000 0.991 135 V HN 0.148 nan 8.190 nan 0.000 0.434 136 E N 3.453 123.598 120.200 -0.093 0.000 2.340 136 E HA 0.591 4.940 4.350 -0.002 0.000 0.273 136 E C -1.389 175.187 176.600 -0.040 0.000 0.891 136 E CA -0.818 55.549 56.400 -0.055 0.000 0.757 136 E CB 2.324 32.008 29.700 -0.027 0.000 1.231 136 E HN 0.239 nan 8.360 nan 0.000 0.439 137 V N 2.075 121.965 119.914 -0.039 0.000 2.614 137 V HA 0.028 4.147 4.120 -0.002 0.000 0.291 137 V C 0.795 176.869 176.094 -0.034 0.000 1.049 137 V CA -0.109 62.146 62.300 -0.075 0.000 1.038 137 V CB 1.252 33.039 31.823 -0.060 0.000 0.980 137 V HN 0.710 nan 8.190 nan 0.000 0.481 138 V N 2.774 122.652 119.914 -0.060 0.000 3.484 138 V HA 0.229 4.348 4.120 -0.002 0.000 0.252 138 V C 0.469 176.543 176.094 -0.033 0.000 1.282 138 V CA 1.161 63.466 62.300 0.008 0.000 1.104 138 V CB 1.111 32.955 31.823 0.035 0.000 0.868 138 V HN 1.026 nan 8.190 nan 0.000 0.457 139 S N -2.416 113.162 115.700 -0.204 0.000 2.595 139 S HA 0.525 4.994 4.470 -0.002 0.000 0.270 139 S C -1.952 172.261 174.600 -0.645 0.000 1.145 139 S CA -0.897 57.052 58.200 -0.418 0.000 0.825 139 S CB 1.078 63.877 63.200 -0.668 0.000 1.107 139 S HN 0.152 nan 8.310 nan 0.000 0.461 140 W N 0.738 121.707 121.300 -0.551 0.000 2.639 140 W HA 0.735 5.394 4.660 -0.002 0.000 0.347 140 W C 0.139 176.214 176.519 -0.739 0.000 1.067 140 W CA -0.124 56.982 57.345 -0.397 0.000 1.218 140 W CB 1.424 30.843 29.460 -0.069 0.000 1.393 140 W HN 0.671 nan 8.180 nan 0.000 0.557 141 H N 0.293 119.494 119.070 0.220 0.000 2.961 141 H HA 0.468 5.023 4.556 -0.002 0.000 0.371 141 H C -0.506 174.861 175.328 0.065 0.000 1.190 141 H CA -0.765 55.287 56.048 0.006 0.000 1.138 141 H CB 1.973 31.684 29.762 -0.085 0.000 1.816 141 H HN 0.340 nan 8.280 nan 0.000 0.551 142 T N -1.932 112.636 114.554 0.023 0.000 2.924 142 T HA 0.111 4.460 4.350 -0.002 0.000 0.291 142 T C 0.725 175.359 174.700 -0.110 0.000 1.045 142 T CA -0.824 61.195 62.100 -0.136 0.000 1.015 142 T CB 1.640 70.354 68.868 -0.257 0.000 1.103 142 T HN 0.549 nan 8.240 nan 0.000 0.496 143 D N 0.339 120.656 120.400 -0.137 0.000 2.350 143 D HA -0.071 4.568 4.640 -0.002 0.000 0.216 143 D C 1.026 177.278 176.300 -0.080 0.000 0.968 143 D CA 0.675 54.621 54.000 -0.090 0.000 0.894 143 D CB -0.120 40.632 40.800 -0.081 0.000 0.909 143 D HN 0.649 nan 8.370 nan 0.000 0.520 144 E N -0.046 120.095 120.200 -0.098 0.000 2.419 144 E HA 0.110 4.459 4.350 -0.002 0.000 0.190 144 E C -0.323 176.230 176.600 -0.078 0.000 1.040 144 E CA -0.114 56.242 56.400 -0.074 0.000 0.900 144 E CB -0.142 29.519 29.700 -0.066 0.000 1.054 144 E HN 0.196 nan 8.360 nan 0.000 0.462 145 E N -0.353 119.797 120.200 -0.084 0.000 3.181 145 E HA -0.183 4.166 4.350 -0.002 0.000 0.293 145 E C -0.309 176.225 176.600 -0.110 0.000 0.936 145 E CA 0.384 56.739 56.400 -0.076 0.000 0.975 145 E CB -0.549 29.119 29.700 -0.054 0.000 1.496 145 E HN 0.139 nan 8.360 nan 0.000 0.429 146 E N 0.313 120.400 120.200 -0.189 0.000 2.283 146 E HA 0.406 4.754 4.350 -0.002 0.000 0.271 146 E C -0.522 175.758 176.600 -0.532 0.000 1.031 146 E CA -0.387 55.800 56.400 -0.354 0.000 0.868 146 E CB 1.015 30.476 29.700 -0.398 0.000 1.094 146 E HN 0.200 nan 8.360 nan 0.000 0.401 147 N N 1.704 119.991 118.700 -0.689 0.000 2.410 147 N HA 0.270 5.009 4.740 -0.002 0.000 0.287 147 N C -1.548 173.405 175.510 -0.929 0.000 1.044 147 N CA -0.471 52.201 53.050 -0.630 0.000 0.881 147 N CB 1.162 39.597 38.487 -0.086 0.000 1.405 147 N HN 0.208 nan 8.380 nan 0.000 0.490 148 Y N 1.659 121.594 120.300 -0.608 0.000 2.341 148 Y HA 0.521 5.070 4.550 -0.002 0.000 0.338 148 Y C -0.731 174.889 175.900 -0.467 0.000 0.965 148 Y CA -0.819 56.952 58.100 -0.548 0.000 1.108 148 Y CB 0.688 38.917 38.460 -0.385 0.000 1.180 148 Y HN 0.379 nan 8.280 nan 0.000 0.458 149 F N 3.197 123.365 119.950 0.363 0.000 2.522 149 F HA 0.617 5.142 4.527 -0.002 0.000 0.324 149 F C -2.107 173.877 175.800 0.307 0.000 1.077 149 F CA -2.816 55.356 58.000 0.286 0.000 0.944 149 F CB 1.274 40.416 39.000 0.237 0.000 1.175 149 F HN 0.310 nan 8.300 nan 0.000 0.468 150 P HA 0.209 nan 4.420 nan 0.000 0.264 150 P C 0.428 177.858 177.300 0.216 0.000 1.173 150 P CA 0.998 64.246 63.100 0.245 0.000 0.761 150 P CB 0.450 32.266 31.700 0.193 0.000 0.794 151 G N 0.642 109.520 108.800 0.131 0.000 1.781 151 G HA2 0.255 4.214 3.960 -0.002 0.000 0.082 151 G HA3 0.255 4.214 3.960 -0.002 0.000 0.082 151 G C -1.014 173.894 174.900 0.013 0.000 0.919 151 G CA 0.117 45.256 45.100 0.065 0.000 1.202 151 G HN 0.751 nan 8.290 nan 0.000 0.393 152 A N 0.001 122.793 122.820 -0.046 0.000 2.380 152 A HA 0.806 5.125 4.320 -0.002 0.000 0.315 152 A C -0.117 177.372 177.584 -0.160 0.000 1.101 152 A CA 0.325 52.298 52.037 -0.106 0.000 0.771 152 A CB 1.498 20.413 19.000 -0.141 0.000 1.287 152 A HN 0.823 nan 8.150 nan 0.000 0.436 153 E N 0.131 120.278 120.200 -0.089 0.000 2.413 153 E HA 0.220 4.569 4.350 -0.002 0.000 0.263 153 E C -1.398 175.163 176.600 -0.065 0.000 1.015 153 E CA 0.358 56.748 56.400 -0.017 0.000 0.916 153 E CB 0.279 29.979 29.700 0.001 0.000 0.947 153 E HN 0.516 nan 8.360 nan 0.000 0.440 154 Y N 2.683 123.056 120.300 0.122 0.000 2.328 154 Y HA 0.144 4.693 4.550 -0.002 0.000 0.337 154 Y C 0.067 176.073 175.900 0.176 0.000 1.008 154 Y CA -0.741 57.475 58.100 0.193 0.000 1.129 154 Y CB 1.246 39.908 38.460 0.337 0.000 1.185 154 Y HN 0.601 nan 8.280 nan 0.000 0.476 155 D N 2.202 122.762 120.400 0.268 0.000 2.800 155 D HA -0.160 4.479 4.640 -0.002 0.000 0.232 155 D C 0.998 177.362 176.300 0.107 0.000 1.137 155 D CA 1.203 55.319 54.000 0.193 0.000 0.718 155 D CB -1.039 39.914 40.800 0.255 0.000 1.084 155 D HN 1.124 nan 8.370 nan 0.000 0.432 156 G N 0.547 109.390 108.800 0.072 0.000 2.318 156 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.272 156 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.272 156 G C 0.984 175.870 174.900 -0.024 0.000 0.845 156 G CA 1.876 46.991 45.100 0.025 0.000 1.153 156 G HN 0.578 nan 8.290 nan 0.000 0.460 157 K N -1.089 119.275 120.400 -0.060 0.000 2.868 157 K HA 0.248 4.567 4.320 -0.002 0.000 0.197 157 K C -0.045 176.249 176.600 -0.510 0.000 1.543 157 K CA -0.011 56.089 56.287 -0.311 0.000 1.212 157 K CB 0.453 32.708 32.500 -0.407 0.000 1.840 157 K HN 0.243 nan 8.250 nan 0.000 0.571 158 Y N 1.467 121.714 120.300 -0.087 0.000 2.331 158 Y HA 0.572 5.121 4.550 -0.002 0.000 0.338 158 Y C -0.803 175.048 175.900 -0.082 0.000 0.992 158 Y CA -1.126 56.814 58.100 -0.266 0.000 1.121 158 Y CB 1.605 39.578 38.460 -0.812 0.000 1.184 158 Y HN -0.011 nan 8.280 nan 0.000 0.469 159 L N 3.811 125.057 121.223 0.038 0.000 2.410 159 L HA 0.638 4.977 4.340 -0.002 0.000 0.270 159 L C -1.326 175.570 176.870 0.043 0.000 0.983 159 L CA -0.859 54.033 54.840 0.087 0.000 0.822 159 L CB 1.920 43.997 42.059 0.029 0.000 1.285 159 L HN 0.407 nan 8.230 nan 0.000 0.409 160 V N 6.307 126.296 119.914 0.125 0.000 2.405 160 V HA 0.234 4.353 4.120 -0.002 0.000 0.264 160 V C 0.626 176.779 176.094 0.098 0.000 1.048 160 V CA -0.350 62.033 62.300 0.137 0.000 0.966 160 V CB 0.382 32.363 31.823 0.264 0.000 1.015 160 V HN 0.611 nan 8.190 nan 0.000 0.477 161 L N 7.896 129.152 121.223 0.055 0.000 2.452 161 L HA 0.212 4.551 4.340 -0.002 0.000 0.267 161 L C -0.785 176.108 176.870 0.039 0.000 1.188 161 L CA -1.391 53.460 54.840 0.018 0.000 0.821 161 L CB 0.443 42.497 42.059 -0.008 0.000 1.102 161 L HN 0.400 nan 8.230 nan 0.000 0.470 162 P HA -0.146 nan 4.420 nan 0.000 0.221 162 P C 1.202 178.518 177.300 0.027 0.000 1.145 162 P CA 1.091 64.205 63.100 0.023 0.000 0.795 162 P CB 0.041 31.741 31.700 -0.001 0.000 0.775 163 S N -2.128 113.581 115.700 0.014 0.000 2.607 163 S HA 0.260 4.728 4.470 -0.002 0.000 0.224 163 S C 1.695 176.326 174.600 0.052 0.000 0.969 163 S CA 0.612 58.821 58.200 0.016 0.000 0.927 163 S CB -0.970 62.228 63.200 -0.005 0.000 0.772 163 S HN 0.321 nan 8.310 nan 0.000 0.533 164 G N 0.298 109.155 108.800 0.094 0.000 2.213 164 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.226 164 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.226 164 G C -0.248 174.832 174.900 0.301 0.000 0.992 164 G CA -0.132 45.070 45.100 0.170 0.000 0.632 164 G HN 0.563 nan 8.290 nan 0.000 0.511 165 E N -0.240 120.061 120.200 0.169 0.000 2.374 165 E HA 0.635 4.984 4.350 -0.002 0.000 0.260 165 E C 0.032 176.562 176.600 -0.117 0.000 1.101 165 E CA -0.603 55.850 56.400 0.088 0.000 0.907 165 E CB 1.554 31.254 29.700 0.001 0.000 1.014 165 E HN 0.348 nan 8.360 nan 0.000 0.427 166 L N 2.562 123.424 121.223 -0.602 0.000 2.272 166 L HA 0.203 4.542 4.340 -0.002 0.000 0.289 166 L C -0.785 175.801 176.870 -0.474 0.000 1.032 166 L CA -0.276 54.107 54.840 -0.762 0.000 0.810 166 L CB 0.743 41.897 42.059 -1.508 0.000 1.205 166 L HN 0.530 nan 8.230 nan 0.000 0.422 167 H N 6.620 125.484 119.070 -0.344 0.000 2.562 167 H HA 0.413 4.968 4.556 -0.002 0.000 0.314 167 H C -1.112 174.033 175.328 -0.305 0.000 1.079 167 H CA -0.332 55.549 56.048 -0.278 0.000 1.349 167 H CB 0.888 30.532 29.762 -0.197 0.000 1.432 167 H HN 0.622 nan 8.280 nan 0.000 0.479 168 I N 5.573 125.675 120.570 -0.780 0.000 2.436 168 I HA 0.335 4.503 4.170 -0.002 0.000 0.289 168 I C 0.109 175.854 176.117 -0.620 0.000 1.010 168 I CA -0.886 60.031 61.300 -0.637 0.000 1.098 168 I CB 2.066 39.769 38.000 -0.495 0.000 1.266 168 I HN 0.397 nan 8.210 nan 0.000 0.434 169 R N 4.354 124.611 120.500 -0.404 0.000 2.390 169 R HA 0.266 4.605 4.340 -0.002 0.000 0.291 169 R C -0.260 175.934 176.300 -0.177 0.000 1.070 169 R CA -0.410 55.565 56.100 -0.208 0.000 1.014 169 R CB 0.428 30.675 30.300 -0.089 0.000 1.007 169 R HN 0.618 nan 8.270 nan 0.000 0.466 170 E N -0.263 119.878 120.200 -0.099 0.000 2.271 170 E HA -0.182 4.167 4.350 -0.002 0.000 0.223 170 E C -0.641 175.924 176.600 -0.058 0.000 1.223 170 E CA 0.002 56.373 56.400 -0.049 0.000 0.704 170 E CB -1.404 28.279 29.700 -0.029 0.000 1.194 170 E HN 0.253 nan 8.360 nan 0.000 0.375 171 V N 0.612 120.483 119.914 -0.072 0.000 2.617 171 V HA 0.261 4.380 4.120 -0.002 0.000 0.304 171 V C 1.336 177.417 176.094 -0.022 0.000 1.040 171 V CA 1.149 63.412 62.300 -0.061 0.000 1.149 171 V CB 1.214 32.993 31.823 -0.074 0.000 0.914 171 V HN 0.429 nan 8.190 nan 0.000 0.487 172 G N 4.836 113.633 108.800 -0.005 0.000 2.600 172 G HA2 0.598 4.557 3.960 -0.002 0.000 0.303 172 G HA3 0.598 4.557 3.960 -0.002 0.000 0.303 172 G C -1.729 173.186 174.900 0.025 0.000 1.253 172 G CA -1.077 44.031 45.100 0.014 0.000 0.974 172 G HN 0.494 nan 8.290 nan 0.000 0.483 173 P HA -0.159 nan 4.420 nan 0.000 0.216 173 P C 1.489 178.860 177.300 0.118 0.000 1.150 173 P CA 1.403 64.531 63.100 0.046 0.000 0.837 173 P CB 0.209 31.943 31.700 0.057 0.000 0.786 174 E N 0.920 121.215 120.200 0.158 0.000 2.160 174 E HA -0.219 4.129 4.350 -0.002 0.000 0.195 174 E C 1.109 177.857 176.600 0.247 0.000 0.991 174 E CA 1.340 57.891 56.400 0.252 0.000 0.810 174 E CB -1.478 28.313 29.700 0.152 0.000 0.742 174 E HN 0.239 nan 8.360 nan 0.000 0.466 175 D N 1.143 121.623 120.400 0.135 0.000 2.384 175 D HA -0.050 4.589 4.640 -0.002 0.000 0.222 175 D C 1.660 177.988 176.300 0.047 0.000 0.976 175 D CA 1.216 55.287 54.000 0.119 0.000 0.915 175 D CB -0.427 40.424 40.800 0.085 0.000 0.896 175 D HN 0.484 nan 8.370 nan 0.000 0.523 176 G N -0.767 107.981 108.800 -0.088 0.000 2.920 176 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.208 176 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.208 176 G C 0.346 174.971 174.900 -0.459 0.000 1.159 176 G CA -0.099 44.823 45.100 -0.297 0.000 0.784 176 G HN 0.246 nan 8.290 nan 0.000 0.535 177 Y N 0.001 120.304 120.300 0.005 0.000 2.801 177 Y HA 0.516 5.065 4.550 -0.002 0.000 0.318 177 Y C 0.522 176.394 175.900 -0.047 0.000 1.073 177 Y CA -0.542 57.548 58.100 -0.016 0.000 1.360 177 Y CB 0.435 38.889 38.460 -0.009 0.000 1.220 177 Y HN -0.077 nan 8.280 nan 0.000 0.536 178 K N 0.215 120.601 120.400 -0.023 0.000 2.501 178 K HA 0.604 4.923 4.320 -0.002 0.000 0.252 178 K C -0.991 175.460 176.600 -0.249 0.000 0.934 178 K CA -0.550 55.632 56.287 -0.174 0.000 0.797 178 K CB 1.691 34.061 32.500 -0.216 0.000 1.270 178 K HN -0.031 nan 8.250 nan 0.000 0.431 179 S N 2.892 118.399 115.700 -0.321 0.000 2.513 179 S HA 0.628 5.097 4.470 -0.002 0.000 0.299 179 S C -1.645 172.772 174.600 -0.306 0.000 1.087 179 S CA -0.499 57.585 58.200 -0.194 0.000 1.012 179 S CB 0.458 63.616 63.200 -0.071 0.000 1.044 179 S HN 0.460 nan 8.310 nan 0.000 0.485 180 Y N 2.370 122.739 120.300 0.114 0.000 2.409 180 Y HA 0.484 5.033 4.550 -0.002 0.000 0.343 180 Y C 0.220 176.281 175.900 0.268 0.000 0.973 180 Y CA -0.741 57.491 58.100 0.221 0.000 1.064 180 Y CB 1.884 40.498 38.460 0.258 0.000 1.207 180 Y HN 0.627 nan 8.280 nan 0.000 0.452 181 Q N 1.826 121.853 119.800 0.378 0.000 2.387 181 Q HA 0.751 5.090 4.340 -0.002 0.000 0.273 181 Q C -1.039 174.919 176.000 -0.069 0.000 1.089 181 Q CA -1.179 54.725 55.803 0.170 0.000 0.824 181 Q CB 2.199 30.974 28.738 0.061 0.000 1.367 181 Q HN 0.732 nan 8.270 nan 0.000 0.443 182 c N -0.326 118.002 118.600 -0.454 0.000 2.364 182 c HA 0.771 5.340 4.570 -0.002 0.000 0.356 182 c C 0.014 173.908 174.090 -0.327 0.000 1.201 182 c CA -0.922 54.915 56.329 -0.819 0.000 2.227 182 c CB 0.765 42.590 42.510 -1.142 0.000 2.387 182 c HN 0.959 nan 8.230 nan 0.000 0.546 183 R N 1.338 121.678 120.500 -0.267 0.000 2.393 183 R HA 0.667 5.006 4.340 -0.002 0.000 0.310 183 R C -0.189 176.037 176.300 -0.123 0.000 0.968 183 R CA 0.183 56.220 56.100 -0.105 0.000 0.867 183 R CB 1.379 31.699 30.300 0.033 0.000 1.124 183 R HN 1.056 nan 8.270 nan 0.000 0.450 184 T N 0.507 115.033 114.554 -0.046 0.000 2.908 184 T HA 0.462 4.811 4.350 -0.002 0.000 0.290 184 T C -0.760 173.982 174.700 0.069 0.000 1.034 184 T CA -0.984 61.119 62.100 0.005 0.000 1.010 184 T CB 2.078 70.977 68.868 0.053 0.000 1.068 184 T HN 0.499 nan 8.240 nan 0.000 0.481 185 K N 0.534 120.976 120.400 0.070 0.000 2.378 185 K HA 0.297 4.616 4.320 -0.002 0.000 0.252 185 K C -1.280 175.385 176.600 0.109 0.000 0.931 185 K CA -0.803 55.545 56.287 0.102 0.000 0.794 185 K CB 1.259 33.805 32.500 0.076 0.000 1.181 185 K HN 0.824 nan 8.250 nan 0.000 0.425 186 H N 4.674 123.788 119.070 0.075 0.000 2.652 186 H HA 0.108 4.663 4.556 -0.002 0.000 0.298 186 H C 0.776 176.133 175.328 0.048 0.000 1.076 186 H CA 0.068 56.150 56.048 0.056 0.000 1.360 186 H CB 1.078 30.883 29.762 0.072 0.000 1.421 186 H HN 0.749 nan 8.280 nan 0.000 0.464 187 R N 4.343 124.877 120.500 0.057 0.000 2.193 187 R HA -0.026 4.313 4.340 -0.002 0.000 0.229 187 R C 0.631 177.030 176.300 0.164 0.000 1.110 187 R CA 1.090 57.255 56.100 0.110 0.000 0.988 187 R CB 0.025 30.371 30.300 0.077 0.000 0.871 187 R HN 0.477 nan 8.270 nan 0.000 0.458 188 L N 0.712 122.114 121.223 0.297 0.000 2.298 188 L HA 0.071 4.410 4.340 -0.002 0.000 0.209 188 L C 2.227 179.134 176.870 0.061 0.000 1.084 188 L CA 1.243 56.167 54.840 0.141 0.000 0.816 188 L CB -0.169 41.882 42.059 -0.013 0.000 0.967 188 L HN 0.389 nan 8.230 nan 0.000 0.460 189 T N -4.067 110.504 114.554 0.030 0.000 3.037 189 T HA 0.172 4.521 4.350 -0.002 0.000 0.251 189 T C 1.614 176.322 174.700 0.014 0.000 1.079 189 T CA 0.567 62.626 62.100 -0.068 0.000 1.067 189 T CB 0.498 69.241 68.868 -0.208 0.000 0.948 189 T HN 0.394 nan 8.240 nan 0.000 0.496 190 G N 1.685 110.535 108.800 0.083 0.000 2.205 190 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.269 190 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.269 190 G C -0.050 174.894 174.900 0.074 0.000 0.977 190 G CA 0.349 45.498 45.100 0.081 0.000 0.652 190 G HN 0.609 nan 8.290 nan 0.000 0.539 191 E N 1.232 121.473 120.200 0.069 0.000 2.413 191 E HA 0.397 4.746 4.350 -0.002 0.000 0.263 191 E C 0.965 177.621 176.600 0.093 0.000 1.015 191 E CA 0.917 57.353 56.400 0.060 0.000 0.916 191 E CB 0.869 30.588 29.700 0.032 0.000 0.947 191 E HN 0.634 nan 8.360 nan 0.000 0.440 192 T N 0.872 115.458 114.554 0.053 0.000 2.912 192 T HA 0.803 5.152 4.350 -0.002 0.000 0.288 192 T C 0.089 174.789 174.700 0.000 0.000 1.030 192 T CA -0.974 61.154 62.100 0.046 0.000 1.020 192 T CB 1.957 70.847 68.868 0.037 0.000 1.056 192 T HN 0.349 nan 8.240 nan 0.000 0.480 193 R N 0.862 121.350 120.500 -0.020 0.000 2.710 193 R HA 0.595 4.933 4.340 -0.002 0.000 0.270 193 R C -1.258 174.992 176.300 -0.084 0.000 1.021 193 R CA -0.918 55.131 56.100 -0.086 0.000 0.889 193 R CB 1.995 32.182 30.300 -0.189 0.000 1.243 193 R HN 0.569 nan 8.270 nan 0.000 0.464 194 L N 0.822 121.984 121.223 -0.101 0.000 2.334 194 L HA 0.437 4.776 4.340 -0.002 0.000 0.272 194 L C 0.367 177.178 176.870 -0.098 0.000 1.020 194 L CA -0.760 54.021 54.840 -0.098 0.000 0.812 194 L CB 1.923 43.924 42.059 -0.098 0.000 1.264 194 L HN 0.728 nan 8.230 nan 0.000 0.439 195 S N 0.601 116.247 115.700 -0.091 0.000 2.558 195 S HA 0.098 4.566 4.470 -0.002 0.000 0.288 195 S C 1.067 175.642 174.600 -0.042 0.000 1.318 195 S CA -0.103 58.056 58.200 -0.069 0.000 1.056 195 S CB 1.186 64.351 63.200 -0.058 0.000 0.853 195 S HN 0.739 nan 8.310 nan 0.000 0.505 196 A N 2.971 125.772 122.820 -0.033 0.000 1.972 196 A HA 0.150 4.469 4.320 -0.002 0.000 0.219 196 A C 1.426 179.017 177.584 0.012 0.000 1.169 196 A CA 1.269 53.303 52.037 -0.005 0.000 0.635 196 A CB -1.093 17.918 19.000 0.018 0.000 0.810 196 A HN 1.128 nan 8.150 nan 0.000 0.446 197 T N -2.314 112.252 114.554 0.021 0.000 2.932 197 T HA 0.633 4.982 4.350 -0.002 0.000 0.289 197 T C -0.654 174.078 174.700 0.053 0.000 1.039 197 T CA -1.004 61.117 62.100 0.036 0.000 1.024 197 T CB 1.928 70.822 68.868 0.044 0.000 1.090 197 T HN 0.215 nan 8.240 nan 0.000 0.496 198 K N 0.345 120.782 120.400 0.062 0.000 2.208 198 K HA 0.686 5.005 4.320 -0.002 0.000 0.247 198 K C 0.047 176.715 176.600 0.114 0.000 0.953 198 K CA -1.068 55.277 56.287 0.097 0.000 0.837 198 K CB 2.253 34.795 32.500 0.069 0.000 1.131 198 K HN 0.855 nan 8.250 nan 0.000 0.431 199 G N 0.953 109.861 108.800 0.180 0.000 2.489 199 G HA2 0.648 4.606 3.960 -0.002 0.000 0.327 199 G HA3 0.648 4.606 3.960 -0.002 0.000 0.327 199 G C -0.829 174.179 174.900 0.181 0.000 1.189 199 G CA -0.748 44.451 45.100 0.165 0.000 0.962 199 G HN 0.672 nan 8.290 nan 0.000 0.486 200 R N -0.432 120.132 120.500 0.106 0.000 2.836 200 R HA 0.645 4.984 4.340 -0.002 0.000 0.269 200 R C -1.329 174.981 176.300 0.017 0.000 1.010 200 R CA -1.029 55.122 56.100 0.085 0.000 0.930 200 R CB 1.349 31.643 30.300 -0.009 0.000 1.218 200 R HN 0.358 nan 8.270 nan 0.000 0.473 201 L N 1.671 122.899 121.223 0.009 0.000 2.312 201 L HA 0.452 4.791 4.340 -0.002 0.000 0.281 201 L C -0.611 176.165 176.870 -0.156 0.000 1.070 201 L CA -1.149 53.645 54.840 -0.077 0.000 0.805 201 L CB 1.899 43.941 42.059 -0.029 0.000 1.174 201 L HN 0.380 nan 8.230 nan 0.000 0.434 202 V N 4.598 124.365 119.914 -0.246 0.000 2.378 202 V HA 0.379 4.498 4.120 -0.002 0.000 0.288 202 V C -0.110 175.895 176.094 -0.149 0.000 1.016 202 V CA -0.492 61.654 62.300 -0.257 0.000 0.840 202 V CB 1.510 33.053 31.823 -0.465 0.000 0.994 202 V HN 0.440 nan 8.190 nan 0.000 0.431 203 I N 3.615 124.124 120.570 -0.100 0.000 2.336 203 I HA 0.432 4.601 4.170 -0.002 0.000 0.292 203 I C 0.643 176.734 176.117 -0.043 0.000 0.991 203 I CA 0.337 61.599 61.300 -0.062 0.000 1.227 203 I CB 1.786 39.749 38.000 -0.061 0.000 1.366 203 I HN 0.521 nan 8.210 nan 0.000 0.466 204 T N 4.654 119.188 114.554 -0.034 0.000 2.795 204 T HA 0.285 4.634 4.350 -0.002 0.000 0.282 204 T C -0.173 174.467 174.700 -0.101 0.000 0.980 204 T CA -0.424 61.650 62.100 -0.044 0.000 1.012 204 T CB 0.906 69.759 68.868 -0.025 0.000 0.936 204 T HN 0.471 nan 8.240 nan 0.000 0.457 205 E N 4.482 124.617 120.200 -0.108 0.000 2.035 205 E HA 0.378 4.727 4.350 -0.002 0.000 0.271 205 E C -2.405 174.071 176.600 -0.206 0.000 0.953 205 E CA -1.852 54.450 56.400 -0.162 0.000 0.777 205 E CB 0.423 30.059 29.700 -0.107 0.000 1.104 205 E HN 0.255 nan 8.360 nan 0.000 0.408 206 P HA 0.259 nan 4.420 nan 0.000 0.290 206 P C -0.045 177.101 177.300 -0.256 0.000 1.275 206 P CA -0.595 62.334 63.100 -0.284 0.000 0.841 206 P CB 1.153 32.649 31.700 -0.340 0.000 1.042 207 I N -1.001 119.509 120.570 -0.100 0.000 2.810 207 I HA 0.040 4.209 4.170 -0.002 0.000 0.262 207 I C 0.842 176.990 176.117 0.052 0.000 1.131 207 I CA 0.822 62.106 61.300 -0.027 0.000 1.453 207 I CB -1.331 36.664 38.000 -0.009 0.000 1.161 207 I HN 0.203 nan 8.210 nan 0.000 0.444 208 S N 1.241 116.972 115.700 0.052 0.000 2.610 208 S HA 0.348 4.817 4.470 -0.002 0.000 0.273 208 S C 0.513 175.212 174.600 0.165 0.000 1.274 208 S CA -0.506 57.744 58.200 0.083 0.000 1.023 208 S CB 1.371 64.601 63.200 0.049 0.000 0.962 208 S HN 0.154 nan 8.310 nan 0.000 0.523 209 S N 2.011 117.809 115.700 0.163 0.000 2.584 209 S HA 0.440 4.909 4.470 -0.002 0.000 0.270 209 S C -0.112 174.548 174.600 0.100 0.000 1.346 209 S CA -0.640 57.654 58.200 0.156 0.000 1.018 209 S CB 0.426 63.655 63.200 0.048 0.000 0.899 209 S HN 0.720 nan 8.310 nan 0.000 0.542 210 S N 0.945 116.698 115.700 0.088 0.000 2.668 210 S HA 0.616 5.085 4.470 -0.002 0.000 0.277 210 S C -0.197 174.412 174.600 0.015 0.000 1.170 210 S CA -0.913 57.319 58.200 0.054 0.000 0.994 210 S CB 1.405 64.650 63.200 0.075 0.000 1.051 210 S HN 0.942 nan 8.310 nan 0.000 0.484 211 A N 3.518 126.333 122.820 -0.009 0.000 2.492 211 A HA 0.521 4.840 4.320 -0.002 0.000 0.236 211 A C -2.534 175.031 177.584 -0.031 0.000 1.078 211 A CA -0.847 51.169 52.037 -0.034 0.000 0.773 211 A CB -0.860 18.119 19.000 -0.036 0.000 1.023 211 A HN 0.508 nan 8.150 nan 0.000 0.504 212 P HA 0.179 nan 4.420 nan 0.000 0.265 212 P C -0.451 176.830 177.300 -0.032 0.000 1.193 212 P CA 0.336 63.399 63.100 -0.061 0.000 0.765 212 P CB 0.377 31.999 31.700 -0.129 0.000 0.823 213 R N 1.836 122.332 120.500 -0.006 0.000 2.476 213 R HA 0.462 4.801 4.340 -0.002 0.000 0.305 213 R C -0.391 175.921 176.300 0.019 0.000 0.965 213 R CA -0.427 55.675 56.100 0.004 0.000 0.867 213 R CB 1.142 31.448 30.300 0.010 0.000 1.176 213 R HN 0.492 nan 8.270 nan 0.000 0.447 214 T N 1.508 116.072 114.554 0.017 0.000 2.929 214 T HA 0.593 4.941 4.350 -0.002 0.000 0.284 214 T C -2.197 172.518 174.700 0.025 0.000 1.014 214 T CA -1.655 60.463 62.100 0.030 0.000 1.051 214 T CB 1.578 70.462 68.868 0.025 0.000 1.028 214 T HN 0.327 nan 8.240 nan 0.000 0.485 215 P HA 0.447 nan 4.420 nan 0.000 0.278 215 P C 0.768 178.080 177.300 0.021 0.000 1.258 215 P CA -0.762 62.352 63.100 0.024 0.000 0.811 215 P CB 0.433 32.149 31.700 0.027 0.000 1.063 216 A N 1.263 124.093 122.820 0.016 0.000 1.898 216 A HA -0.023 4.296 4.320 -0.002 0.000 0.216 216 A C 1.088 178.683 177.584 0.019 0.000 1.181 216 A CA 1.055 53.101 52.037 0.015 0.000 0.620 216 A CB -1.086 17.920 19.000 0.011 0.000 0.819 216 A HN 0.515 nan 8.150 nan 0.000 0.442 217 L N 1.107 122.341 121.223 0.020 0.000 2.290 217 L HA 0.471 4.810 4.340 -0.002 0.000 0.284 217 L C -0.154 176.733 176.870 0.028 0.000 1.078 217 L CA -0.735 54.118 54.840 0.021 0.000 0.815 217 L CB 1.301 43.371 42.059 0.017 0.000 1.162 217 L HN 0.282 nan 8.230 nan 0.000 0.435 218 V N 0.423 120.356 119.914 0.031 0.000 3.074 218 V HA 0.477 4.596 4.120 -0.002 0.000 0.314 218 V C -0.360 175.760 176.094 0.042 0.000 1.117 218 V CA -1.117 61.209 62.300 0.043 0.000 1.014 218 V CB 1.819 33.674 31.823 0.053 0.000 1.057 218 V HN 0.707 nan 8.190 nan 0.000 0.438 219 Q N 3.065 122.896 119.800 0.052 0.000 2.239 219 Q HA 0.169 4.508 4.340 -0.002 0.000 0.286 219 Q C 0.293 176.320 176.000 0.045 0.000 1.102 219 Q CA 0.493 56.322 55.803 0.044 0.000 0.936 219 Q CB 0.361 29.131 28.738 0.053 0.000 1.127 219 Q HN 0.922 nan 8.270 nan 0.000 0.380 220 K N 4.191 124.608 120.400 0.028 0.000 2.187 220 K HA 0.338 4.657 4.320 -0.002 0.000 0.247 220 K C -2.156 174.461 176.600 0.027 0.000 1.019 220 K CA -1.529 54.774 56.287 0.026 0.000 0.893 220 K CB -0.282 32.225 32.500 0.011 0.000 1.025 220 K HN 0.345 nan 8.250 nan 0.000 0.500 221 P HA -0.007 nan 4.420 nan 0.000 0.264 221 P C -0.902 176.407 177.300 0.014 0.000 1.183 221 P CA 0.320 63.441 63.100 0.033 0.000 0.763 221 P CB 0.377 32.095 31.700 0.031 0.000 0.807 222 L N 3.264 124.496 121.223 0.015 0.000 2.334 222 L HA 0.421 4.760 4.340 -0.002 0.000 0.276 222 L C 0.557 177.422 176.870 -0.009 0.000 1.014 222 L CA -0.430 54.405 54.840 -0.008 0.000 0.815 222 L CB 1.543 43.591 42.059 -0.018 0.000 1.268 222 L HN 0.291 nan 8.230 nan 0.000 0.428 223 E N 3.545 123.728 120.200 -0.028 0.000 2.182 223 E HA 0.455 4.804 4.350 -0.002 0.000 0.258 223 E C -1.375 175.194 176.600 -0.051 0.000 0.879 223 E CA -0.566 55.816 56.400 -0.030 0.000 0.754 223 E CB 2.762 32.442 29.700 -0.034 0.000 1.162 223 E HN 0.251 nan 8.360 nan 0.000 0.419 224 L N 3.293 124.490 121.223 -0.043 0.000 2.346 224 L HA 0.485 4.823 4.340 -0.002 0.000 0.276 224 L C -0.639 176.197 176.870 -0.057 0.000 1.006 224 L CA -0.863 53.938 54.840 -0.064 0.000 0.817 224 L CB 1.504 43.541 42.059 -0.038 0.000 1.272 224 L HN 0.535 nan 8.230 nan 0.000 0.421 225 M N 3.896 123.418 119.600 -0.131 0.000 2.248 225 M HA 0.224 4.703 4.480 -0.002 0.000 0.337 225 M C -0.372 175.990 176.300 0.104 0.000 1.121 225 M CA 0.357 55.620 55.300 -0.061 0.000 1.155 225 M CB 0.821 33.310 32.600 -0.184 0.000 1.514 225 M HN 0.417 nan 8.290 nan 0.000 0.452 226 V N 6.079 126.058 119.914 0.109 0.000 2.928 226 V HA 0.270 4.389 4.120 -0.002 0.000 0.307 226 V C 1.005 177.199 176.094 0.166 0.000 1.105 226 V CA 1.508 63.873 62.300 0.110 0.000 1.223 226 V CB 0.396 32.260 31.823 0.069 0.000 0.930 226 V HN 1.365 nan 8.190 nan 0.000 0.499 227 A N 3.241 126.108 122.820 0.079 0.000 3.384 227 A HA -0.183 4.136 4.320 -0.002 0.000 0.260 227 A C 0.547 178.062 177.584 -0.115 0.000 1.168 227 A CA 1.112 53.141 52.037 -0.013 0.000 1.253 227 A CB -2.333 16.640 19.000 -0.044 0.000 1.122 227 A HN 0.960 nan 8.150 nan 0.000 0.934 228 H N -0.008 119.054 119.070 -0.014 0.000 2.495 228 H HA 0.461 5.016 4.556 -0.002 0.000 0.350 228 H C 0.302 175.611 175.328 -0.031 0.000 1.202 228 H CA 0.593 56.629 56.048 -0.019 0.000 1.322 228 H CB 0.878 30.629 29.762 -0.018 0.000 1.544 228 H HN 0.361 nan 8.280 nan 0.000 0.565 229 T N 2.442 117.036 114.554 0.066 0.000 2.882 229 T HA 0.422 4.771 4.350 -0.002 0.000 0.287 229 T C 0.504 175.205 174.700 0.002 0.000 0.992 229 T CA -0.383 61.722 62.100 0.009 0.000 1.076 229 T CB 0.393 69.254 68.868 -0.012 0.000 0.961 229 T HN 0.282 nan 8.240 nan 0.000 0.490 230 I N 2.178 122.715 120.570 -0.054 0.000 2.647 230 I HA 0.454 4.622 4.170 -0.002 0.000 0.295 230 I C -0.200 175.831 176.117 -0.143 0.000 1.078 230 I CA -0.825 60.419 61.300 -0.093 0.000 1.048 230 I CB 2.326 40.247 38.000 -0.132 0.000 1.239 230 I HN 0.641 nan 8.210 nan 0.000 0.421 231 S N 6.441 122.056 115.700 -0.142 0.000 2.532 231 S HA 0.790 5.259 4.470 -0.002 0.000 0.299 231 S C -0.992 173.490 174.600 -0.196 0.000 1.105 231 S CA -0.817 57.277 58.200 -0.176 0.000 1.018 231 S CB 1.346 64.474 63.200 -0.120 0.000 1.021 231 S HN 0.474 nan 8.310 nan 0.000 0.483 232 L N 2.791 123.837 121.223 -0.296 0.000 2.329 232 L HA 0.612 4.951 4.340 -0.002 0.000 0.279 232 L C -1.043 175.810 176.870 -0.028 0.000 1.014 232 L CA -1.007 53.696 54.840 -0.229 0.000 0.814 232 L CB 1.471 43.232 42.059 -0.497 0.000 1.257 232 L HN 0.505 nan 8.230 nan 0.000 0.424 233 L N 1.961 123.259 121.223 0.126 0.000 2.334 233 L HA 0.461 4.800 4.340 -0.002 0.000 0.272 233 L C -0.366 176.677 176.870 0.288 0.000 1.020 233 L CA -0.079 54.860 54.840 0.164 0.000 0.812 233 L CB 1.840 43.944 42.059 0.075 0.000 1.264 233 L HN 0.601 nan 8.230 nan 0.000 0.439 234 c N 3.426 122.140 118.600 0.190 0.000 3.002 234 c HA 0.549 5.118 4.570 -0.002 0.000 0.248 234 c C -2.520 171.644 174.090 0.124 0.000 1.153 234 c CA -1.513 54.892 56.329 0.126 0.000 1.502 234 c CB -0.157 42.386 42.510 0.057 0.000 1.805 234 c HN 0.532 nan 8.230 nan 0.000 0.450 235 P HA 0.573 nan 4.420 nan 0.000 0.282 235 P C -0.684 176.700 177.300 0.140 0.000 1.262 235 P CA 0.368 63.529 63.100 0.102 0.000 0.773 235 P CB 1.158 32.896 31.700 0.064 0.000 0.879 236 A N 2.582 125.512 122.820 0.184 0.000 2.555 236 A HA 0.561 4.880 4.320 -0.002 0.000 0.297 236 A C -1.527 176.151 177.584 0.158 0.000 1.060 236 A CA -0.594 51.542 52.037 0.165 0.000 0.710 236 A CB 1.393 20.503 19.000 0.182 0.000 1.282 236 A HN 0.390 nan 8.150 nan 0.000 0.399 237 Q N 0.165 120.018 119.800 0.089 0.000 2.397 237 Q HA 0.766 5.105 4.340 -0.002 0.000 0.275 237 Q C -0.332 175.703 176.000 0.058 0.000 1.090 237 Q CA -0.347 55.506 55.803 0.083 0.000 0.809 237 Q CB 2.614 31.392 28.738 0.068 0.000 1.362 237 Q HN 1.583 nan 8.270 nan 0.000 0.431 238 G N 0.716 109.563 108.800 0.079 0.000 2.667 238 G HA2 0.566 4.525 3.960 -0.002 0.000 0.294 238 G HA3 0.566 4.525 3.960 -0.002 0.000 0.294 238 G C -2.297 172.703 174.900 0.167 0.000 1.467 238 G CA -0.450 44.691 45.100 0.068 0.000 0.852 238 G HN 0.273 nan 8.290 nan 0.000 0.521 239 F N 2.075 122.012 119.950 -0.022 0.000 2.536 239 F HA 0.640 5.166 4.527 -0.002 0.000 0.322 239 F C -2.332 173.455 175.800 -0.021 0.000 1.144 239 F CA -2.440 55.550 58.000 -0.017 0.000 0.924 239 F CB 2.655 41.650 39.000 -0.009 0.000 1.181 239 F HN 0.238 nan 8.300 nan 0.000 0.438 240 P HA 0.073 nan 4.420 nan 0.000 0.266 240 P C -0.847 176.283 177.300 -0.283 0.000 1.186 240 P CA 0.294 62.846 63.100 -0.914 0.000 0.767 240 P CB 0.363 31.739 31.700 -0.539 0.000 0.820 241 A N 4.200 127.004 122.820 -0.027 0.000 1.984 241 A HA -0.105 4.214 4.320 -0.002 0.000 0.335 241 A C -1.716 175.831 177.584 -0.062 0.000 0.768 241 A CA -0.121 51.926 52.037 0.018 0.000 1.493 241 A CB -1.570 17.475 19.000 0.075 0.000 0.622 241 A HN 0.383 nan 8.150 nan 0.000 0.227 242 P HA 0.474 nan 4.420 nan 0.000 0.281 242 P C -0.134 177.015 177.300 -0.252 0.000 1.264 242 P CA -0.365 62.596 63.100 -0.231 0.000 0.824 242 P CB 1.467 32.939 31.700 -0.381 0.000 1.092 243 S N -0.150 115.379 115.700 -0.286 0.000 2.690 243 S HA 0.768 5.237 4.470 -0.002 0.000 0.291 243 S C -0.856 173.519 174.600 -0.375 0.000 1.138 243 S CA -0.529 57.572 58.200 -0.165 0.000 1.013 243 S CB 0.506 63.676 63.200 -0.050 0.000 1.053 243 S HN 0.288 nan 8.310 nan 0.000 0.539 244 F N -0.059 119.859 119.950 -0.053 0.000 2.556 244 F HA 0.722 5.248 4.527 -0.001 0.000 0.314 244 F C 0.092 175.823 175.800 -0.115 0.000 1.106 244 F CA -0.801 57.136 58.000 -0.106 0.000 0.911 244 F CB 2.356 41.302 39.000 -0.089 0.000 1.190 244 F HN 0.594 nan 8.300 nan 0.000 0.448 245 R N 1.814 122.288 120.500 -0.044 0.000 2.621 245 R HA 0.514 4.853 4.340 -0.002 0.000 0.284 245 R C -2.321 173.788 176.300 -0.318 0.000 0.998 245 R CA -0.882 55.132 56.100 -0.144 0.000 0.895 245 R CB 1.122 31.332 30.300 -0.151 0.000 1.195 245 R HN 0.645 nan 8.270 nan 0.000 0.450 246 W N 4.713 125.812 121.300 -0.336 0.000 2.478 246 W HA 0.464 5.123 4.660 -0.001 0.000 0.318 246 W C -0.700 175.496 176.519 -0.537 0.000 1.062 246 W CA -0.143 57.039 57.345 -0.272 0.000 1.210 246 W CB 1.150 30.569 29.460 -0.067 0.000 1.325 246 W HN 0.442 nan 8.180 nan 0.000 0.496 247 Y N 1.219 121.672 120.300 0.255 0.000 2.598 247 Y HA 0.556 5.105 4.550 -0.001 0.000 0.340 247 Y C -0.114 175.778 175.900 -0.014 0.000 1.038 247 Y CA -1.666 56.456 58.100 0.038 0.000 1.100 247 Y CB 1.911 40.279 38.460 -0.154 0.000 1.281 247 Y HN 0.162 nan 8.280 nan 0.000 0.488 248 K N 1.455 121.834 120.400 -0.036 0.000 2.471 248 K HA 0.454 4.773 4.320 -0.002 0.000 0.252 248 K C -1.720 174.739 176.600 -0.237 0.000 0.938 248 K CA -0.605 55.512 56.287 -0.283 0.000 0.796 248 K CB 0.970 33.233 32.500 -0.396 0.000 1.161 248 K HN 0.507 nan 8.250 nan 0.000 0.425 249 F N 3.601 123.501 119.950 -0.084 0.000 2.518 249 F HA 0.183 4.709 4.527 -0.002 0.000 0.359 249 F C 0.970 176.734 175.800 -0.059 0.000 1.118 249 F CA -0.124 57.848 58.000 -0.047 0.000 1.287 249 F CB 0.427 39.408 39.000 -0.032 0.000 1.132 249 F HN 0.289 nan 8.300 nan 0.000 0.587 250 I N 2.437 123.115 120.570 0.181 0.000 2.452 250 I HA 0.026 4.195 4.170 -0.002 0.000 0.287 250 I C 0.298 176.474 176.117 0.098 0.000 1.079 250 I CA -0.512 60.846 61.300 0.096 0.000 1.387 250 I CB 0.543 38.586 38.000 0.072 0.000 1.404 250 I HN 0.548 nan 8.210 nan 0.000 0.522 251 E N 6.512 126.748 120.200 0.059 0.000 2.765 251 E HA -0.039 4.310 4.350 -0.002 0.000 0.256 251 E C 1.005 177.620 176.600 0.025 0.000 0.935 251 E CA 0.853 57.276 56.400 0.038 0.000 0.954 251 E CB 0.138 29.855 29.700 0.027 0.000 0.908 251 E HN 0.808 nan 8.360 nan 0.000 0.500 252 G N 3.787 112.590 108.800 0.004 0.000 2.366 252 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.299 252 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.299 252 G C 0.196 175.092 174.900 -0.007 0.000 1.020 252 G CA 0.930 46.023 45.100 -0.012 0.000 1.026 252 G HN 1.138 nan 8.290 nan 0.000 0.512 253 T N -5.221 109.332 114.554 -0.001 0.000 2.754 253 T HA 0.675 5.024 4.350 -0.002 0.000 0.296 253 T C 0.615 175.313 174.700 -0.002 0.000 1.205 253 T CA 0.546 62.652 62.100 0.010 0.000 1.009 253 T CB 1.921 70.816 68.868 0.045 0.000 1.368 253 T HN 0.526 nan 8.240 nan 0.000 0.509 254 T N -0.488 114.083 114.554 0.028 0.000 3.086 254 T HA 0.287 4.636 4.350 -0.002 0.000 0.250 254 T C 0.333 175.169 174.700 0.226 0.000 1.074 254 T CA -0.281 61.848 62.100 0.048 0.000 0.988 254 T CB -0.392 68.480 68.868 0.008 0.000 0.988 254 T HN 0.430 nan 8.240 nan 0.000 0.530 255 R N 2.462 123.093 120.500 0.219 0.000 2.368 255 R HA 0.450 4.789 4.340 -0.002 0.000 0.302 255 R C -0.014 176.387 176.300 0.168 0.000 1.002 255 R CA -0.574 55.619 56.100 0.156 0.000 0.929 255 R CB 1.322 31.668 30.300 0.075 0.000 1.073 255 R HN 0.370 nan 8.270 nan 0.000 0.464 256 K N 2.021 122.389 120.400 -0.054 0.000 2.238 256 K HA 0.391 4.710 4.320 -0.002 0.000 0.239 256 K C -0.794 175.746 176.600 -0.100 0.000 0.987 256 K CA -0.864 55.260 56.287 -0.272 0.000 0.857 256 K CB 1.967 34.060 32.500 -0.679 0.000 1.154 256 K HN 0.446 nan 8.250 nan 0.000 0.439 257 Q N 0.213 119.995 119.800 -0.030 0.000 2.397 257 Q HA 0.466 4.805 4.340 -0.002 0.000 0.275 257 Q C -1.095 175.020 176.000 0.190 0.000 1.090 257 Q CA -1.228 54.618 55.803 0.072 0.000 0.809 257 Q CB 2.387 31.145 28.738 0.032 0.000 1.362 257 Q HN 0.816 nan 8.270 nan 0.000 0.431 258 A N 1.349 124.301 122.820 0.220 0.000 2.498 258 A HA 0.299 4.617 4.320 -0.002 0.000 0.239 258 A C -0.020 177.568 177.584 0.007 0.000 1.068 258 A CA -0.259 51.814 52.037 0.059 0.000 0.766 258 A CB 0.271 19.277 19.000 0.010 0.000 1.003 258 A HN 0.464 nan 8.150 nan 0.000 0.497 259 V N 2.904 122.799 119.914 -0.032 0.000 2.583 259 V HA 0.234 4.352 4.120 -0.002 0.000 0.287 259 V C 0.489 176.581 176.094 -0.004 0.000 1.051 259 V CA -0.189 62.124 62.300 0.020 0.000 1.010 259 V CB 1.399 33.267 31.823 0.076 0.000 0.988 259 V HN 0.748 nan 8.190 nan 0.000 0.478 260 V N 7.829 127.745 119.914 0.002 0.000 2.334 260 V HA 0.415 4.534 4.120 -0.002 0.000 0.267 260 V C -0.064 176.022 176.094 -0.014 0.000 1.040 260 V CA -0.271 62.025 62.300 -0.006 0.000 0.866 260 V CB 0.582 32.405 31.823 0.000 0.000 1.019 260 V HN 0.694 nan 8.190 nan 0.000 0.468 261 L N 7.709 128.920 121.223 -0.019 0.000 2.349 261 L HA 0.576 4.915 4.340 -0.002 0.000 0.275 261 L C 0.269 177.123 176.870 -0.025 0.000 1.115 261 L CA -0.063 54.759 54.840 -0.029 0.000 0.820 261 L CB 0.990 43.032 42.059 -0.028 0.000 1.135 261 L HN 0.980 nan 8.230 nan 0.000 0.445 262 N N -0.403 118.278 118.700 -0.031 0.000 3.465 262 N HA 0.045 4.784 4.740 -0.002 0.000 0.332 262 N C 0.013 175.504 175.510 -0.031 0.000 1.492 262 N CA -0.632 52.402 53.050 -0.026 0.000 0.867 262 N CB 0.123 38.598 38.487 -0.020 0.000 1.899 262 N HN 0.241 nan 8.380 nan 0.000 0.502 263 D N -0.486 119.898 120.400 -0.027 0.000 2.172 263 D HA -0.168 4.471 4.640 -0.002 0.000 0.196 263 D C 1.339 177.618 176.300 -0.035 0.000 0.999 263 D CA 1.529 55.512 54.000 -0.029 0.000 0.856 263 D CB 0.097 40.883 40.800 -0.023 0.000 0.934 263 D HN 0.526 nan 8.370 nan 0.000 0.453 264 R N -0.402 120.077 120.500 -0.035 0.000 2.254 264 R HA 0.125 4.464 4.340 -0.002 0.000 0.193 264 R C -0.338 175.929 176.300 -0.054 0.000 0.929 264 R CA 0.196 56.272 56.100 -0.040 0.000 1.038 264 R CB 0.733 31.014 30.300 -0.031 0.000 1.009 264 R HN -0.091 nan 8.270 nan 0.000 0.512 265 V N 2.967 122.847 119.914 -0.056 0.000 2.409 265 V HA 0.385 4.504 4.120 -0.002 0.000 0.291 265 V C -0.535 175.509 176.094 -0.085 0.000 1.020 265 V CA -0.632 61.620 62.300 -0.080 0.000 0.848 265 V CB 1.594 33.375 31.823 -0.069 0.000 0.990 265 V HN 0.130 nan 8.190 nan 0.000 0.430 266 K N 3.645 123.979 120.400 -0.110 0.000 2.395 266 K HA 0.690 5.009 4.320 -0.002 0.000 0.245 266 K C -1.169 175.352 176.600 -0.132 0.000 1.017 266 K CA -0.974 55.252 56.287 -0.102 0.000 0.852 266 K CB 2.968 35.414 32.500 -0.090 0.000 1.311 266 K HN 0.625 nan 8.250 nan 0.000 0.452 267 Q N 1.293 121.032 119.800 -0.102 0.000 2.275 267 Q HA 0.322 4.661 4.340 -0.002 0.000 0.266 267 Q C -1.864 174.073 176.000 -0.105 0.000 1.002 267 Q CA -0.588 55.158 55.803 -0.095 0.000 0.761 267 Q CB 2.001 30.732 28.738 -0.013 0.000 1.255 267 Q HN 0.349 nan 8.270 nan 0.000 0.446 268 V N 3.888 123.696 119.914 -0.176 0.000 2.328 268 V HA 0.321 4.440 4.120 -0.002 0.000 0.278 268 V C 0.763 176.683 176.094 -0.290 0.000 1.021 268 V CA 0.547 62.700 62.300 -0.245 0.000 0.838 268 V CB 0.570 32.168 31.823 -0.374 0.000 0.999 268 V HN 1.094 nan 8.190 nan 0.000 0.447 269 S N 5.188 120.798 115.700 -0.151 0.000 4.155 269 S HA -0.274 4.194 4.470 -0.002 0.000 0.542 269 S C 1.522 175.955 174.600 -0.278 0.000 1.863 269 S CA 2.233 60.360 58.200 -0.122 0.000 4.239 269 S CB -1.485 61.701 63.200 -0.023 0.000 0.331 269 S HN 1.537 nan 8.310 nan 0.000 0.461 270 G N 1.035 109.463 108.800 -0.621 0.000 3.393 270 G HA2 0.456 4.415 3.960 -0.002 0.000 0.255 270 G HA3 0.456 4.415 3.960 -0.002 0.000 0.255 270 G C -0.001 174.860 174.900 -0.065 0.000 1.097 270 G CA 0.775 45.420 45.100 -0.757 0.000 0.780 270 G HN 0.733 nan 8.290 nan 0.000 0.540 271 T N 1.316 115.804 114.554 -0.110 0.000 2.799 271 T HA 0.427 4.776 4.350 -0.002 0.000 0.286 271 T C -0.696 173.919 174.700 -0.142 0.000 0.973 271 T CA -0.363 61.693 62.100 -0.074 0.000 1.035 271 T CB 2.350 71.084 68.868 -0.222 0.000 0.932 271 T HN 0.011 nan 8.240 nan 0.000 0.469 272 L N 4.852 125.863 121.223 -0.352 0.000 2.290 272 L HA 0.534 4.873 4.340 -0.002 0.000 0.284 272 L C -0.804 175.816 176.870 -0.416 0.000 1.078 272 L CA -0.183 54.304 54.840 -0.588 0.000 0.815 272 L CB 0.227 41.515 42.059 -1.286 0.000 1.162 272 L HN 0.595 nan 8.230 nan 0.000 0.435 273 I N 6.607 126.999 120.570 -0.297 0.000 2.355 273 I HA 0.331 4.500 4.170 -0.002 0.000 0.288 273 I C -0.603 175.394 176.117 -0.200 0.000 0.999 273 I CA -0.397 60.770 61.300 -0.222 0.000 1.163 273 I CB 1.326 39.227 38.000 -0.164 0.000 1.316 273 I HN 0.456 nan 8.210 nan 0.000 0.454 274 I N 6.889 127.342 120.570 -0.195 0.000 2.307 274 I HA 0.266 4.435 4.170 -0.002 0.000 0.287 274 I C 0.214 176.276 176.117 -0.092 0.000 1.054 274 I CA -0.429 60.785 61.300 -0.143 0.000 1.218 274 I CB 0.468 38.373 38.000 -0.159 0.000 1.398 274 I HN 0.487 nan 8.210 nan 0.000 0.475 275 K N 4.428 124.785 120.400 -0.073 0.000 2.138 275 K HA 0.161 4.480 4.320 -0.002 0.000 0.251 275 K C 0.044 176.621 176.600 -0.040 0.000 1.015 275 K CA -0.444 55.812 56.287 -0.053 0.000 0.917 275 K CB 0.382 32.852 32.500 -0.050 0.000 1.021 275 K HN 0.485 nan 8.250 nan 0.000 0.485 276 D N 0.644 121.022 120.400 -0.037 0.000 2.810 276 D HA -0.214 4.425 4.640 -0.002 0.000 0.224 276 D C -0.759 175.534 176.300 -0.012 0.000 1.222 276 D CA 0.656 54.637 54.000 -0.032 0.000 0.698 276 D CB -0.731 40.049 40.800 -0.033 0.000 0.961 276 D HN 0.624 nan 8.370 nan 0.000 0.403 277 A N 0.742 123.564 122.820 0.003 0.000 2.524 277 A HA 0.358 4.677 4.320 -0.002 0.000 0.250 277 A C 0.892 178.491 177.584 0.026 0.000 1.078 277 A CA -0.163 51.884 52.037 0.016 0.000 0.761 277 A CB 0.650 19.666 19.000 0.027 0.000 1.012 277 A HN 0.447 nan 8.150 nan 0.000 0.500 278 V N 1.966 121.894 119.914 0.025 0.000 2.834 278 V HA 0.442 4.561 4.120 -0.002 0.000 0.313 278 V C 1.301 177.418 176.094 0.038 0.000 1.060 278 V CA -0.346 61.972 62.300 0.030 0.000 0.989 278 V CB 1.086 32.923 31.823 0.023 0.000 1.041 278 V HN 0.669 nan 8.190 nan 0.000 0.459 279 V N 1.838 121.775 119.914 0.039 0.000 2.313 279 V HA -0.260 3.859 4.120 -0.002 0.000 0.253 279 V C 2.596 178.718 176.094 0.046 0.000 1.070 279 V CA 2.773 65.099 62.300 0.042 0.000 1.057 279 V CB -1.072 30.774 31.823 0.039 0.000 0.653 279 V HN 1.093 nan 8.190 nan 0.000 0.450 280 E N -0.151 120.073 120.200 0.041 0.000 2.331 280 E HA -0.182 4.167 4.350 -0.002 0.000 0.199 280 E C 1.789 178.422 176.600 0.055 0.000 1.008 280 E CA 1.069 57.493 56.400 0.040 0.000 0.843 280 E CB -0.310 29.408 29.700 0.030 0.000 0.761 280 E HN 0.636 nan 8.360 nan 0.000 0.507 281 D N 0.177 120.619 120.400 0.071 0.000 2.277 281 D HA 0.002 4.641 4.640 -0.002 0.000 0.208 281 D C 0.157 176.568 176.300 0.186 0.000 0.962 281 D CA 0.333 54.405 54.000 0.120 0.000 0.865 281 D CB -0.064 40.794 40.800 0.096 0.000 0.939 281 D HN -0.000 nan 8.370 nan 0.000 0.510 282 S N 0.161 115.939 115.700 0.130 0.000 2.571 282 S HA 0.338 4.807 4.470 -0.002 0.000 0.298 282 S C 0.766 175.439 174.600 0.121 0.000 1.280 282 S CA 0.498 58.780 58.200 0.137 0.000 1.052 282 S CB 0.925 64.174 63.200 0.082 0.000 0.799 282 S HN 0.466 nan 8.310 nan 0.000 0.501 283 G N 1.468 110.357 108.800 0.149 0.000 2.324 283 G HA2 0.275 4.234 3.960 -0.002 0.000 0.293 283 G HA3 0.275 4.234 3.960 -0.002 0.000 0.293 283 G C -1.641 173.322 174.900 0.105 0.000 1.297 283 G CA -1.052 44.072 45.100 0.041 0.000 0.853 283 G HN 0.625 nan 8.290 nan 0.000 0.535 284 K N 0.516 120.969 120.400 0.088 0.000 2.262 284 K HA 0.558 4.877 4.320 -0.002 0.000 0.282 284 K C -1.015 175.729 176.600 0.239 0.000 1.066 284 K CA -0.396 56.035 56.287 0.239 0.000 0.901 284 K CB 0.309 32.951 32.500 0.236 0.000 1.089 284 K HN 0.436 nan 8.250 nan 0.000 0.476 285 Y N 3.064 123.557 120.300 0.321 0.000 2.496 285 Y HA 0.469 5.018 4.550 -0.002 0.000 0.331 285 Y C -0.341 175.808 175.900 0.414 0.000 1.140 285 Y CA -1.186 57.126 58.100 0.352 0.000 1.166 285 Y CB 1.519 40.193 38.460 0.358 0.000 1.249 285 Y HN 0.402 nan 8.280 nan 0.000 0.479 286 L N 2.468 124.005 121.223 0.524 0.000 2.439 286 L HA 0.514 4.853 4.340 -0.002 0.000 0.270 286 L C -1.495 175.417 176.870 0.071 0.000 0.972 286 L CA -0.629 54.372 54.840 0.268 0.000 0.836 286 L CB 1.373 43.489 42.059 0.095 0.000 1.255 286 L HN 0.826 nan 8.230 nan 0.000 0.404 287 c N 5.683 124.062 118.600 -0.369 0.000 2.285 287 c HA 0.752 5.321 4.570 -0.002 0.000 0.335 287 c C -0.053 173.869 174.090 -0.281 0.000 1.267 287 c CA -0.473 55.387 56.329 -0.781 0.000 1.762 287 c CB 0.171 41.908 42.510 -1.288 0.000 2.365 287 c HN 0.619 nan 8.230 nan 0.000 0.527 288 V N 7.106 126.937 119.914 -0.138 0.000 2.439 288 V HA 0.545 4.664 4.120 -0.002 0.000 0.282 288 V C 0.155 176.158 176.094 -0.152 0.000 1.039 288 V CA -0.158 62.105 62.300 -0.062 0.000 0.913 288 V CB 1.387 33.264 31.823 0.091 0.000 0.983 288 V HN 0.741 nan 8.190 nan 0.000 0.460 289 V N 5.416 125.212 119.914 -0.196 0.000 2.656 289 V HA 0.712 4.830 4.120 -0.002 0.000 0.307 289 V C -0.663 175.259 176.094 -0.286 0.000 1.051 289 V CA -0.249 61.835 62.300 -0.360 0.000 0.893 289 V CB 2.069 33.569 31.823 -0.538 0.000 0.999 289 V HN 1.050 nan 8.190 nan 0.000 0.426 290 N N 3.501 121.995 118.700 -0.345 0.000 2.853 290 N HA 0.786 5.525 4.740 -0.002 0.000 0.258 290 N C -1.741 173.642 175.510 -0.211 0.000 1.444 290 N CA -0.516 52.398 53.050 -0.227 0.000 0.837 290 N CB 2.392 40.782 38.487 -0.163 0.000 1.489 290 N HN 1.081 nan 8.380 nan 0.000 0.529 291 N N -2.990 115.618 118.700 -0.152 0.000 4.713 291 N HA 0.026 4.765 4.740 -0.002 0.000 0.202 291 N C -0.760 174.681 175.510 -0.115 0.000 1.194 291 N CA -0.561 52.403 53.050 -0.143 0.000 0.865 291 N CB 0.435 38.836 38.487 -0.145 0.000 1.525 291 N HN 0.306 nan 8.380 nan 0.000 0.518 292 S N -0.826 114.803 115.700 -0.118 0.000 2.507 292 S HA -0.082 4.387 4.470 -0.002 0.000 0.235 292 S C 1.305 175.858 174.600 -0.079 0.000 0.988 292 S CA 1.116 59.259 58.200 -0.094 0.000 0.944 292 S CB -0.320 62.821 63.200 -0.097 0.000 0.762 292 S HN 0.422 nan 8.310 nan 0.000 0.526 293 V N 0.658 120.522 119.914 -0.082 0.000 2.500 293 V HA 0.454 4.573 4.120 -0.002 0.000 0.243 293 V C 1.458 177.520 176.094 -0.053 0.000 1.039 293 V CA 0.949 63.214 62.300 -0.060 0.000 1.053 293 V CB -0.874 30.918 31.823 -0.051 0.000 0.695 293 V HN 0.758 nan 8.190 nan 0.000 0.463 294 G N -1.769 106.993 108.800 -0.063 0.000 2.335 294 G HA2 0.576 4.535 3.960 -0.002 0.000 0.291 294 G HA3 0.576 4.535 3.960 -0.002 0.000 0.291 294 G C -0.714 174.143 174.900 -0.071 0.000 1.261 294 G CA 0.177 45.243 45.100 -0.057 0.000 0.871 294 G HN 0.678 nan 8.290 nan 0.000 0.491 295 G N -1.468 107.292 108.800 -0.068 0.000 2.634 295 G HA2 0.695 4.654 3.960 -0.002 0.000 0.309 295 G HA3 0.695 4.654 3.960 -0.002 0.000 0.309 295 G C -1.422 173.436 174.900 -0.070 0.000 1.299 295 G CA 0.351 45.400 45.100 -0.085 0.000 0.798 295 G HN 0.779 nan 8.290 nan 0.000 0.490 296 E N -1.833 118.318 120.200 -0.083 0.000 2.446 296 E HA 0.735 5.084 4.350 -0.002 0.000 0.269 296 E C -0.825 175.737 176.600 -0.064 0.000 0.977 296 E CA -0.368 55.997 56.400 -0.059 0.000 0.854 296 E CB 2.241 31.916 29.700 -0.043 0.000 1.545 296 E HN 1.030 nan 8.360 nan 0.000 0.448 297 S N -0.503 115.173 115.700 -0.040 0.000 2.567 297 S HA 0.610 5.079 4.470 -0.002 0.000 0.270 297 S C -1.878 172.718 174.600 -0.007 0.000 1.152 297 S CA -0.797 57.380 58.200 -0.038 0.000 0.835 297 S CB 1.570 64.755 63.200 -0.024 0.000 1.115 297 S HN 0.318 nan 8.310 nan 0.000 0.459 298 V N 1.739 121.647 119.914 -0.010 0.000 2.524 298 V HA 0.445 4.564 4.120 -0.002 0.000 0.297 298 V C -0.772 175.379 176.094 0.095 0.000 1.035 298 V CA -0.441 61.882 62.300 0.038 0.000 0.867 298 V CB 1.626 33.470 31.823 0.035 0.000 1.004 298 V HN 0.965 nan 8.190 nan 0.000 0.426 299 E N 2.848 123.138 120.200 0.150 0.000 2.259 299 E HA 0.569 4.918 4.350 -0.002 0.000 0.281 299 E C -0.670 176.072 176.600 0.237 0.000 1.027 299 E CA -0.233 56.310 56.400 0.239 0.000 0.838 299 E CB 1.590 31.415 29.700 0.209 0.000 1.066 299 E HN 0.632 nan 8.360 nan 0.000 0.401 300 T N 1.404 116.153 114.554 0.325 0.000 2.916 300 T HA 0.299 4.648 4.350 -0.002 0.000 0.298 300 T C -0.478 174.407 174.700 0.309 0.000 1.031 300 T CA -0.675 61.585 62.100 0.268 0.000 0.993 300 T CB 1.528 70.549 68.868 0.255 0.000 1.045 300 T HN 0.109 nan 8.240 nan 0.000 0.454 301 V N 3.706 123.748 119.914 0.212 0.000 2.439 301 V HA 0.612 4.731 4.120 -0.002 0.000 0.282 301 V C -0.453 175.740 176.094 0.164 0.000 1.039 301 V CA -0.719 61.702 62.300 0.202 0.000 0.913 301 V CB 1.324 33.219 31.823 0.121 0.000 0.983 301 V HN 0.717 nan 8.190 nan 0.000 0.460 302 L N 4.858 126.204 121.223 0.205 0.000 2.385 302 L HA 0.762 5.101 4.340 -0.002 0.000 0.273 302 L C -0.148 176.793 176.870 0.117 0.000 0.990 302 L CA 0.364 55.278 54.840 0.124 0.000 0.821 302 L CB 2.362 44.477 42.059 0.092 0.000 1.279 302 L HN 0.669 nan 8.230 nan 0.000 0.412 303 T N 4.409 119.001 114.554 0.063 0.000 2.786 303 T HA 0.557 4.906 4.350 -0.002 0.000 0.283 303 T C -0.645 174.074 174.700 0.032 0.000 0.992 303 T CA -0.393 61.737 62.100 0.050 0.000 0.954 303 T CB 1.384 70.272 68.868 0.034 0.000 0.934 303 T HN 0.369 nan 8.240 nan 0.000 0.440 304 V N 4.659 124.597 119.914 0.040 0.000 2.383 304 V HA 0.475 4.594 4.120 -0.002 0.000 0.275 304 V C 0.860 176.971 176.094 0.028 0.000 1.036 304 V CA -0.776 61.542 62.300 0.030 0.000 0.889 304 V CB 1.113 32.961 31.823 0.040 0.000 0.985 304 V HN 1.074 nan 8.190 nan 0.000 0.459 305 T N 2.309 116.873 114.554 0.017 0.000 2.902 305 T HA 0.850 5.199 4.350 -0.002 0.000 0.283 305 T C -0.272 174.444 174.700 0.026 0.000 1.009 305 T CA -0.515 61.594 62.100 0.015 0.000 1.051 305 T CB 1.914 70.780 68.868 -0.003 0.000 0.999 305 T HN 0.998 nan 8.240 nan 0.000 0.474 306 A N 3.148 125.987 122.820 0.031 0.000 2.393 306 A HA 0.788 5.107 4.320 -0.002 0.000 0.306 306 A C -2.978 174.628 177.584 0.036 0.000 1.050 306 A CA -2.265 49.795 52.037 0.038 0.000 0.724 306 A CB 0.929 19.954 19.000 0.042 0.000 1.248 306 A HN 0.655 nan 8.150 nan 0.000 0.424 307 P HA 0.165 nan 4.420 nan 0.000 0.265 307 P C -0.686 176.638 177.300 0.041 0.000 1.193 307 P CA 0.382 63.504 63.100 0.036 0.000 0.765 307 P CB 0.260 31.983 31.700 0.038 0.000 0.823 308 L N 2.689 123.934 121.223 0.037 0.000 2.326 308 L HA 0.446 4.784 4.340 -0.002 0.000 0.278 308 L C 0.650 177.543 176.870 0.039 0.000 1.092 308 L CA 0.032 54.897 54.840 0.041 0.000 0.810 308 L CB 0.676 42.748 42.059 0.022 0.000 1.153 308 L HN 0.470 nan 8.230 nan 0.000 0.439 309 S N 1.587 117.318 115.700 0.052 0.000 2.536 309 S HA 0.885 5.354 4.470 -0.002 0.000 0.271 309 S C -0.771 173.863 174.600 0.057 0.000 1.134 309 S CA -0.757 57.467 58.200 0.040 0.000 0.897 309 S CB 2.285 65.507 63.200 0.036 0.000 1.094 309 S HN 0.766 nan 8.310 nan 0.000 0.473 310 A N 1.564 124.400 122.820 0.026 0.000 2.435 310 A HA 0.985 5.303 4.320 -0.002 0.000 0.296 310 A C -0.754 176.836 177.584 0.011 0.000 1.147 310 A CA -0.933 51.123 52.037 0.031 0.000 0.775 310 A CB 1.826 20.804 19.000 -0.036 0.000 1.340 310 A HN 0.945 nan 8.150 nan 0.000 0.427 311 K N 0.161 120.573 120.400 0.019 0.000 2.583 311 K HA 0.550 4.869 4.320 -0.002 0.000 0.260 311 K C -2.097 174.534 176.600 0.051 0.000 0.931 311 K CA -0.281 56.022 56.287 0.027 0.000 0.849 311 K CB 1.444 33.962 32.500 0.029 0.000 1.347 311 K HN 0.621 nan 8.250 nan 0.000 0.425 312 I N 1.769 122.382 120.570 0.071 0.000 2.562 312 I HA 0.306 4.475 4.170 -0.002 0.000 0.301 312 I C -0.653 175.541 176.117 0.128 0.000 1.003 312 I CA -0.610 60.773 61.300 0.138 0.000 1.127 312 I CB 1.746 39.866 38.000 0.200 0.000 1.304 312 I HN 0.482 nan 8.210 nan 0.000 0.446 313 D N 6.853 127.340 120.400 0.146 0.000 2.303 313 D HA 0.385 5.024 4.640 -0.002 0.000 0.236 313 D C -2.521 173.853 176.300 0.122 0.000 1.068 313 D CA -1.611 52.452 54.000 0.105 0.000 0.830 313 D CB 1.981 42.823 40.800 0.070 0.000 1.109 313 D HN 0.112 nan 8.370 nan 0.000 0.496 314 P HA 0.287 nan 4.420 nan 0.000 0.278 314 P C -2.093 175.280 177.300 0.123 0.000 1.258 314 P CA -1.110 62.038 63.100 0.081 0.000 0.811 314 P CB 0.511 32.238 31.700 0.045 0.000 1.063 315 P HA -0.291 nan 4.420 nan 0.000 0.235 315 P C 0.419 177.769 177.300 0.083 0.000 1.024 315 P CA 2.561 65.701 63.100 0.067 0.000 1.059 315 P CB -0.349 31.372 31.700 0.034 0.000 0.714 316 T N -3.047 111.556 114.554 0.080 0.000 3.087 316 T HA 0.436 4.785 4.350 -0.002 0.000 0.351 316 T C -2.193 172.546 174.700 0.065 0.000 1.520 316 T CA -0.871 61.281 62.100 0.087 0.000 1.111 316 T CB 1.030 69.915 68.868 0.027 0.000 1.353 316 T HN 0.163 nan 8.240 nan 0.000 0.481 317 Q N 1.784 121.632 119.800 0.080 0.000 2.416 317 Q HA 0.727 5.066 4.340 -0.002 0.000 0.281 317 Q C -1.447 174.575 176.000 0.036 0.000 1.067 317 Q CA -1.110 54.709 55.803 0.027 0.000 0.809 317 Q CB 2.111 30.831 28.738 -0.030 0.000 1.418 317 Q HN 0.516 nan 8.270 nan 0.000 0.411 318 T N 1.291 115.849 114.554 0.006 0.000 2.797 318 T HA 0.583 4.932 4.350 -0.002 0.000 0.279 318 T C -0.847 173.833 174.700 -0.034 0.000 0.991 318 T CA -0.470 61.632 62.100 0.004 0.000 0.979 318 T CB 1.335 70.210 68.868 0.012 0.000 0.943 318 T HN 0.418 nan 8.240 nan 0.000 0.444 319 V N 3.395 123.270 119.914 -0.065 0.000 2.709 319 V HA 0.386 4.505 4.120 -0.002 0.000 0.308 319 V C -0.553 175.460 176.094 -0.135 0.000 1.062 319 V CA -1.129 61.112 62.300 -0.098 0.000 0.901 319 V CB 2.286 34.031 31.823 -0.129 0.000 1.003 319 V HN 0.814 nan 8.190 nan 0.000 0.425 320 D N 1.968 122.325 120.400 -0.072 0.000 2.377 320 D HA 0.389 5.028 4.640 -0.002 0.000 0.245 320 D C -0.253 176.031 176.300 -0.026 0.000 1.196 320 D CA -0.043 53.954 54.000 -0.006 0.000 0.962 320 D CB 0.530 41.376 40.800 0.076 0.000 1.127 320 D HN 0.245 nan 8.370 nan 0.000 0.471 321 F N -0.355 119.593 119.950 -0.003 0.000 2.418 321 F HA 0.349 4.875 4.527 -0.002 0.000 0.341 321 F C 1.967 177.760 175.800 -0.011 0.000 1.120 321 F CA 0.173 58.171 58.000 -0.004 0.000 1.232 321 F CB 0.498 39.498 39.000 -0.000 0.000 1.175 321 F HN 0.518 nan 8.300 nan 0.000 0.569 322 G N 1.204 110.096 108.800 0.153 0.000 2.205 322 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.269 322 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.269 322 G C 0.472 175.386 174.900 0.022 0.000 0.977 322 G CA -0.171 44.973 45.100 0.072 0.000 0.652 322 G HN 0.429 nan 8.290 nan 0.000 0.539 323 R N 0.760 121.261 120.500 0.002 0.000 2.368 323 R HA 0.475 4.813 4.340 -0.002 0.000 0.302 323 R C -2.206 174.049 176.300 -0.075 0.000 1.002 323 R CA -2.431 53.649 56.100 -0.034 0.000 0.929 323 R CB 1.049 31.329 30.300 -0.033 0.000 1.073 323 R HN 0.195 nan 8.270 nan 0.000 0.464 324 P HA 0.188 nan 4.420 nan 0.000 0.274 324 P C -1.041 176.140 177.300 -0.198 0.000 1.231 324 P CA -0.311 62.710 63.100 -0.131 0.000 0.790 324 P CB 0.973 32.601 31.700 -0.120 0.000 0.951 325 A N 2.069 124.723 122.820 -0.277 0.000 2.356 325 A HA 0.712 5.030 4.320 -0.002 0.000 0.323 325 A C -1.033 176.154 177.584 -0.662 0.000 1.119 325 A CA -0.697 51.058 52.037 -0.470 0.000 0.790 325 A CB 1.357 20.067 19.000 -0.483 0.000 1.273 325 A HN 0.320 nan 8.150 nan 0.000 0.452 326 V N 1.494 120.844 119.914 -0.940 0.000 2.610 326 V HA 0.471 4.590 4.120 -0.002 0.000 0.298 326 V C -1.658 173.948 176.094 -0.814 0.000 1.067 326 V CA -0.200 61.683 62.300 -0.695 0.000 0.894 326 V CB 0.912 32.525 31.823 -0.350 0.000 1.015 326 V HN 0.702 nan 8.190 nan 0.000 0.432 327 F N 1.568 121.426 119.950 -0.154 0.000 2.507 327 F HA 0.759 5.285 4.527 -0.002 0.000 0.325 327 F C 0.421 176.307 175.800 0.144 0.000 1.116 327 F CA -0.671 57.319 58.000 -0.017 0.000 0.930 327 F CB 2.447 41.409 39.000 -0.064 0.000 1.146 327 F HN 0.270 nan 8.300 nan 0.000 0.447 328 T N 1.915 116.695 114.554 0.378 0.000 2.847 328 T HA 0.218 4.567 4.350 -0.002 0.000 0.291 328 T C -0.999 173.890 174.700 0.314 0.000 0.998 328 T CA -0.464 61.834 62.100 0.331 0.000 0.967 328 T CB 1.083 70.051 68.868 0.167 0.000 0.954 328 T HN 0.792 nan 8.240 nan 0.000 0.441 329 C N 4.547 124.061 119.300 0.356 0.000 2.499 329 C HA 0.397 4.856 4.460 -0.002 0.000 0.386 329 C C 0.216 175.290 174.990 0.140 0.000 1.293 329 C CA -0.212 58.933 59.018 0.211 0.000 1.884 329 C CB -0.871 26.950 27.740 0.135 0.000 2.509 329 C HN 0.846 nan 8.230 nan 0.000 0.566 330 Q N 5.123 124.963 119.800 0.067 0.000 2.394 330 Q HA 0.442 4.781 4.340 -0.002 0.000 0.259 330 Q C -1.130 174.864 176.000 -0.011 0.000 1.021 330 Q CA -0.173 55.595 55.803 -0.059 0.000 0.805 330 Q CB 1.114 29.831 28.738 -0.035 0.000 1.226 330 Q HN 0.841 nan 8.270 nan 0.000 0.476 331 Y N -0.838 119.463 120.300 0.001 0.000 2.487 331 Y HA 0.857 5.406 4.550 -0.002 0.000 0.337 331 Y C 0.070 175.971 175.900 0.002 0.000 1.076 331 Y CA -1.167 56.927 58.100 -0.009 0.000 1.115 331 Y CB 1.232 39.679 38.460 -0.021 0.000 1.235 331 Y HN 0.383 nan 8.280 nan 0.000 0.468 332 T N -1.001 113.663 114.554 0.184 0.000 2.916 332 T HA 0.920 5.269 4.350 -0.002 0.000 0.292 332 T C -0.014 174.768 174.700 0.137 0.000 1.064 332 T CA -0.339 61.831 62.100 0.117 0.000 1.011 332 T CB 1.362 70.264 68.868 0.057 0.000 1.152 332 T HN 2.060 nan 8.240 nan 0.000 0.510 333 G N 0.611 109.473 108.800 0.102 0.000 2.371 333 G HA2 0.301 4.260 3.960 -0.002 0.000 0.663 333 G HA3 0.301 4.260 3.960 -0.002 0.000 0.663 333 G C -1.615 173.330 174.900 0.075 0.000 1.311 333 G CA -0.722 44.425 45.100 0.078 0.000 0.985 333 G HN 1.061 nan 8.290 nan 0.000 0.566 334 N N 0.282 119.012 118.700 0.051 0.000 2.493 334 N HA 0.676 5.415 4.740 -0.002 0.000 0.279 334 N C -2.963 172.563 175.510 0.026 0.000 1.082 334 N CA -0.943 52.133 53.050 0.043 0.000 0.963 334 N CB 3.027 41.539 38.487 0.042 0.000 1.627 334 N HN 0.414 nan 8.380 nan 0.000 0.499 335 P HA 0.242 nan 4.420 nan 0.000 0.274 335 P C -0.267 177.039 177.300 0.011 0.000 1.231 335 P CA -0.405 62.708 63.100 0.021 0.000 0.790 335 P CB 0.492 32.198 31.700 0.011 0.000 0.951 336 I N 2.150 122.725 120.570 0.009 0.000 2.578 336 I HA 0.030 4.199 4.170 -0.002 0.000 0.286 336 I C 1.507 177.598 176.117 -0.044 0.000 1.126 336 I CA 0.535 61.805 61.300 -0.050 0.000 1.380 336 I CB -0.720 37.211 38.000 -0.114 0.000 1.408 336 I HN 0.554 nan 8.210 nan 0.000 0.532 337 K N 3.782 124.150 120.400 -0.053 0.000 2.128 337 K HA 0.022 4.341 4.320 -0.002 0.000 0.202 337 K C 0.559 177.126 176.600 -0.056 0.000 1.050 337 K CA 0.974 57.237 56.287 -0.040 0.000 0.966 337 K CB 0.504 32.986 32.500 -0.030 0.000 0.759 337 K HN 0.855 nan 8.250 nan 0.000 0.454 338 T N -2.092 112.410 114.554 -0.087 0.000 2.932 338 T HA 0.435 4.784 4.350 -0.002 0.000 0.318 338 T C -1.043 173.570 174.700 -0.144 0.000 1.265 338 T CA -0.981 61.064 62.100 -0.092 0.000 1.036 338 T CB 1.829 70.666 68.868 -0.052 0.000 1.209 338 T HN -0.201 nan 8.240 nan 0.000 0.484 339 V N 2.972 122.804 119.914 -0.137 0.000 2.581 339 V HA 0.906 5.025 4.120 -0.002 0.000 0.303 339 V C 0.196 176.245 176.094 -0.076 0.000 1.041 339 V CA -0.458 61.744 62.300 -0.164 0.000 0.907 339 V CB 1.479 33.208 31.823 -0.157 0.000 0.994 339 V HN 1.356 nan 8.190 nan 0.000 0.442 340 S N 2.134 117.784 115.700 -0.084 0.000 2.625 340 S HA 0.804 5.273 4.470 -0.002 0.000 0.271 340 S C -1.868 172.718 174.600 -0.024 0.000 1.161 340 S CA -0.903 57.312 58.200 0.024 0.000 0.820 340 S CB 1.660 64.901 63.200 0.069 0.000 1.137 340 S HN 0.528 nan 8.310 nan 0.000 0.470 341 W N 0.151 121.585 121.300 0.224 0.000 2.864 341 W HA 0.793 5.452 4.660 -0.002 0.000 0.343 341 W C -0.229 176.422 176.519 0.221 0.000 1.109 341 W CA -0.654 56.844 57.345 0.254 0.000 1.192 341 W CB 2.140 31.753 29.460 0.255 0.000 1.426 341 W HN 0.546 nan 8.180 nan 0.000 0.529 342 M N 2.174 122.070 119.600 0.494 0.000 2.619 342 M HA 0.388 4.867 4.480 -0.002 0.000 0.297 342 M C -0.772 175.609 176.300 0.136 0.000 1.229 342 M CA -1.149 54.319 55.300 0.280 0.000 0.860 342 M CB 2.695 35.459 32.600 0.274 0.000 1.741 342 M HN 0.211 nan 8.290 nan 0.000 0.462 343 K N 2.001 122.370 120.400 -0.051 0.000 2.535 343 K HA 0.208 4.526 4.320 -0.002 0.000 0.253 343 K C -1.368 175.085 176.600 -0.245 0.000 0.953 343 K CA -0.105 55.966 56.287 -0.360 0.000 0.863 343 K CB 0.840 33.022 32.500 -0.531 0.000 1.111 343 K HN 0.739 nan 8.250 nan 0.000 0.431 344 D N 3.421 123.681 120.400 -0.233 0.000 2.699 344 D HA -0.174 4.465 4.640 -0.002 0.000 0.239 344 D C 0.676 176.932 176.300 -0.073 0.000 1.136 344 D CA 1.803 55.714 54.000 -0.148 0.000 0.668 344 D CB -1.171 39.523 40.800 -0.176 0.000 1.060 344 D HN 1.096 nan 8.370 nan 0.000 0.429 345 G N -0.938 107.848 108.800 -0.022 0.000 2.184 345 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.264 345 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.264 345 G C 0.277 175.179 174.900 0.004 0.000 0.975 345 G CA 0.855 45.965 45.100 0.016 0.000 0.642 345 G HN 0.448 nan 8.290 nan 0.000 0.536 346 K N 0.284 120.679 120.400 -0.007 0.000 2.203 346 K HA 0.748 5.067 4.320 -0.002 0.000 0.251 346 K C 0.287 176.900 176.600 0.022 0.000 0.944 346 K CA -0.105 56.178 56.287 -0.007 0.000 0.829 346 K CB 2.138 34.626 32.500 -0.019 0.000 1.125 346 K HN 0.562 nan 8.250 nan 0.000 0.430 347 A N 2.107 124.939 122.820 0.021 0.000 2.440 347 A HA 0.261 4.580 4.320 -0.002 0.000 0.251 347 A C 1.035 178.669 177.584 0.083 0.000 1.089 347 A CA -0.297 51.775 52.037 0.057 0.000 0.779 347 A CB -0.440 18.575 19.000 0.024 0.000 1.022 347 A HN 0.820 nan 8.150 nan 0.000 0.492 348 I N 0.049 120.708 120.570 0.148 0.000 3.956 348 I HA 0.463 4.632 4.170 -0.002 0.000 0.333 348 I C 1.016 177.225 176.117 0.153 0.000 1.302 348 I CA 0.303 61.687 61.300 0.141 0.000 1.122 348 I CB -0.229 37.872 38.000 0.167 0.000 1.013 348 I HN 0.891 nan 8.210 nan 0.000 0.405 349 G N 2.215 111.116 108.800 0.168 0.000 2.387 349 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.270 349 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.270 349 G C -0.438 174.605 174.900 0.237 0.000 0.957 349 G CA 0.702 45.898 45.100 0.159 0.000 1.352 349 G HN 0.968 nan 8.290 nan 0.000 0.457 350 H N -0.774 118.402 119.070 0.176 0.000 3.163 350 H HA 0.512 5.067 4.556 -0.002 0.000 0.322 350 H C 0.318 175.853 175.328 0.346 0.000 1.047 350 H CA 0.031 56.196 56.048 0.196 0.000 1.418 350 H CB 0.907 30.737 29.762 0.113 0.000 2.016 350 H HN 0.595 nan 8.280 nan 0.000 0.454 351 S N 3.134 118.709 115.700 -0.208 0.000 2.741 351 S HA 0.328 4.797 4.470 -0.002 0.000 0.247 351 S C -0.128 174.422 174.600 -0.084 0.000 1.050 351 S CA -0.710 57.465 58.200 -0.043 0.000 1.025 351 S CB 0.102 63.294 63.200 -0.013 0.000 0.897 351 S HN 0.616 nan 8.310 nan 0.000 0.508 352 E N 1.101 121.151 120.200 -0.249 0.000 2.202 352 E HA 0.420 4.769 4.350 -0.002 0.000 0.272 352 E C 0.161 176.973 176.600 0.352 0.000 0.951 352 E CA -0.646 55.753 56.400 -0.002 0.000 0.813 352 E CB 1.514 31.172 29.700 -0.070 0.000 1.151 352 E HN 0.230 nan 8.360 nan 0.000 0.398 353 S N 0.408 116.314 115.700 0.343 0.000 2.420 353 S HA -0.090 4.379 4.470 -0.002 0.000 0.237 353 S C 0.832 175.795 174.600 0.604 0.000 1.023 353 S CA 0.540 59.011 58.200 0.452 0.000 0.991 353 S CB -0.021 63.400 63.200 0.369 0.000 0.792 353 S HN 0.251 nan 8.310 nan 0.000 0.488 354 V N 2.048 122.258 119.914 0.494 0.000 2.487 354 V HA 0.476 4.595 4.120 -0.002 0.000 0.298 354 V C -0.423 175.814 176.094 0.238 0.000 1.028 354 V CA -0.709 61.808 62.300 0.362 0.000 0.860 354 V CB 1.827 33.767 31.823 0.194 0.000 0.991 354 V HN 0.363 nan 8.190 nan 0.000 0.427 355 L N 5.649 126.830 121.223 -0.070 0.000 2.317 355 L HA 0.729 5.067 4.340 -0.002 0.000 0.281 355 L C -0.263 176.430 176.870 -0.296 0.000 1.024 355 L CA -0.544 54.027 54.840 -0.449 0.000 0.810 355 L CB 1.296 42.675 42.059 -1.132 0.000 1.240 355 L HN 0.695 nan 8.230 nan 0.000 0.427 356 R N 5.587 125.887 120.500 -0.332 0.000 2.502 356 R HA 0.465 4.804 4.340 -0.002 0.000 0.300 356 R C -1.609 174.550 176.300 -0.236 0.000 0.984 356 R CA -0.627 55.315 56.100 -0.264 0.000 0.882 356 R CB 1.468 31.658 30.300 -0.183 0.000 1.180 356 R HN 0.683 nan 8.270 nan 0.000 0.444 357 I N 5.759 126.201 120.570 -0.214 0.000 2.312 357 I HA 0.025 4.193 4.170 -0.002 0.000 0.291 357 I C 1.773 177.814 176.117 -0.126 0.000 1.031 357 I CA -0.274 60.942 61.300 -0.141 0.000 1.293 357 I CB 1.692 39.634 38.000 -0.097 0.000 1.403 357 I HN 0.698 nan 8.210 nan 0.000 0.484 358 E N 4.557 124.702 120.200 -0.092 0.000 2.097 358 E HA -0.201 4.148 4.350 -0.002 0.000 0.196 358 E C 0.182 176.748 176.600 -0.057 0.000 1.000 358 E CA 1.334 57.693 56.400 -0.069 0.000 0.804 358 E CB -0.284 29.389 29.700 -0.046 0.000 0.740 358 E HN 0.556 nan 8.360 nan 0.000 0.454 359 S N 0.135 115.808 115.700 -0.045 0.000 2.461 359 S HA 0.380 4.848 4.470 -0.002 0.000 0.245 359 S C -0.331 174.261 174.600 -0.013 0.000 1.039 359 S CA -0.553 57.634 58.200 -0.022 0.000 1.077 359 S CB 0.711 63.912 63.200 0.002 0.000 1.171 359 S HN 0.320 nan 8.310 nan 0.000 0.433 360 V N 1.613 121.502 119.914 -0.042 0.000 2.485 360 V HA 0.404 4.523 4.120 -0.002 0.000 0.287 360 V C 0.193 176.266 176.094 -0.036 0.000 1.022 360 V CA -0.070 62.186 62.300 -0.074 0.000 1.067 360 V CB -0.712 31.008 31.823 -0.172 0.000 0.967 360 V HN 0.858 nan 8.190 nan 0.000 0.479 361 K N 3.279 123.687 120.400 0.014 0.000 2.393 361 K HA 0.443 4.762 4.320 -0.002 0.000 0.241 361 K C 1.014 177.666 176.600 0.087 0.000 1.055 361 K CA -0.866 55.496 56.287 0.125 0.000 0.951 361 K CB 1.234 33.795 32.500 0.103 0.000 1.285 361 K HN 0.534 nan 8.250 nan 0.000 0.500 362 K N 1.217 121.734 120.400 0.194 0.000 2.057 362 K HA -0.165 4.154 4.320 -0.002 0.000 0.207 362 K C 1.425 178.056 176.600 0.051 0.000 1.049 362 K CA 1.676 58.065 56.287 0.171 0.000 0.931 362 K CB 0.156 32.764 32.500 0.180 0.000 0.714 362 K HN 0.462 nan 8.250 nan 0.000 0.440 363 E N 0.011 120.234 120.200 0.039 0.000 2.427 363 E HA -0.099 4.249 4.350 -0.002 0.000 0.196 363 E C 0.713 177.311 176.600 -0.004 0.000 1.028 363 E CA 0.438 56.841 56.400 0.005 0.000 0.864 363 E CB 0.270 29.973 29.700 0.006 0.000 0.813 363 E HN 0.367 nan 8.360 nan 0.000 0.514 364 D N 0.912 121.328 120.400 0.026 0.000 2.317 364 D HA -0.087 4.551 4.640 -0.002 0.000 0.211 364 D C 0.731 177.102 176.300 0.118 0.000 0.966 364 D CA 0.448 54.507 54.000 0.098 0.000 0.876 364 D CB -0.055 40.807 40.800 0.102 0.000 0.927 364 D HN 0.051 nan 8.370 nan 0.000 0.519 365 K N 0.864 121.263 120.400 -0.002 0.000 2.511 365 K HA 0.219 4.538 4.320 -0.002 0.000 0.280 365 K C 0.504 176.985 176.600 -0.197 0.000 1.008 365 K CA 0.634 56.877 56.287 -0.074 0.000 1.050 365 K CB 0.282 32.695 32.500 -0.145 0.000 0.889 365 K HN 0.145 nan 8.250 nan 0.000 0.484 366 G N 2.390 111.037 108.800 -0.254 0.000 2.302 366 G HA2 0.011 3.970 3.960 -0.002 0.000 0.276 366 G HA3 0.011 3.970 3.960 -0.002 0.000 0.276 366 G C -1.370 173.495 174.900 -0.059 0.000 1.316 366 G CA -0.859 43.988 45.100 -0.422 0.000 0.988 366 G HN 0.456 nan 8.290 nan 0.000 0.479 367 M N 0.217 119.745 119.600 -0.121 0.000 2.249 367 M HA 0.610 5.089 4.480 -0.002 0.000 0.351 367 M C -0.949 175.183 176.300 -0.279 0.000 1.180 367 M CA -0.411 54.872 55.300 -0.028 0.000 1.127 367 M CB 0.574 33.173 32.600 -0.002 0.000 1.546 367 M HN 0.500 nan 8.290 nan 0.000 0.461 368 Y N 0.887 121.130 120.300 -0.094 0.000 2.462 368 Y HA 0.492 5.040 4.550 -0.002 0.000 0.346 368 Y C -0.126 175.777 175.900 0.005 0.000 0.976 368 Y CA -0.647 57.386 58.100 -0.111 0.000 1.044 368 Y CB 2.011 40.155 38.460 -0.528 0.000 1.230 368 Y HN 0.531 nan 8.280 nan 0.000 0.455 369 Q N 1.849 121.799 119.800 0.250 0.000 2.331 369 Q HA 0.460 4.799 4.340 -0.002 0.000 0.272 369 Q C -1.577 174.304 176.000 -0.198 0.000 1.062 369 Q CA -0.717 55.077 55.803 -0.015 0.000 0.806 369 Q CB 3.065 31.752 28.738 -0.085 0.000 1.312 369 Q HN 0.783 nan 8.270 nan 0.000 0.431 370 C N 3.023 121.940 119.300 -0.637 0.000 2.358 370 C HA 0.731 5.190 4.460 -0.002 0.000 0.342 370 C C -1.190 173.353 174.990 -0.745 0.000 1.234 370 C CA -0.300 58.133 59.018 -0.975 0.000 1.969 370 C CB -0.290 26.802 27.740 -1.080 0.000 2.346 370 C HN 0.714 nan 8.230 nan 0.000 0.525 371 F N 4.424 124.155 119.950 -0.364 0.000 2.493 371 F HA 0.558 5.084 4.527 -0.002 0.000 0.329 371 F C -0.026 175.633 175.800 -0.236 0.000 1.126 371 F CA -0.629 57.242 58.000 -0.216 0.000 0.937 371 F CB 1.774 40.692 39.000 -0.137 0.000 1.146 371 F HN 0.277 nan 8.300 nan 0.000 0.442 372 V N 4.455 124.335 119.914 -0.057 0.000 2.409 372 V HA 0.636 4.755 4.120 -0.002 0.000 0.291 372 V C -0.359 175.694 176.094 -0.067 0.000 1.020 372 V CA -0.900 61.305 62.300 -0.159 0.000 0.848 372 V CB 1.507 33.177 31.823 -0.256 0.000 0.990 372 V HN 0.719 nan 8.190 nan 0.000 0.430 373 R N 3.416 123.873 120.500 -0.071 0.000 2.795 373 R HA 0.647 4.986 4.340 -0.002 0.000 0.275 373 R C -0.714 175.561 176.300 -0.042 0.000 0.981 373 R CA -0.877 55.206 56.100 -0.029 0.000 0.917 373 R CB 2.049 32.349 30.300 -0.000 0.000 1.202 373 R HN 0.835 nan 8.270 nan 0.000 0.469 374 N N -0.533 118.154 118.700 -0.022 0.000 3.124 374 N HA 0.191 4.930 4.740 -0.002 0.000 0.350 374 N C -0.120 175.380 175.510 -0.017 0.000 1.411 374 N CA -0.641 52.396 53.050 -0.021 0.000 0.729 374 N CB 0.051 38.527 38.487 -0.018 0.000 1.379 374 N HN 0.311 nan 8.380 nan 0.000 0.599 375 D N -0.993 119.393 120.400 -0.023 0.000 2.144 375 D HA 0.006 4.645 4.640 -0.002 0.000 0.200 375 D C 1.152 177.419 176.300 -0.054 0.000 0.978 375 D CA 1.217 55.197 54.000 -0.033 0.000 0.833 375 D CB 0.105 40.884 40.800 -0.034 0.000 0.961 375 D HN 0.416 nan 8.370 nan 0.000 0.470 376 R N -0.583 119.885 120.500 -0.053 0.000 2.373 376 R HA 0.278 4.617 4.340 -0.002 0.000 0.221 376 R C 0.332 176.596 176.300 -0.059 0.000 0.893 376 R CA 0.024 56.075 56.100 -0.082 0.000 1.049 376 R CB 1.344 31.602 30.300 -0.071 0.000 1.119 376 R HN 0.121 nan 8.270 nan 0.000 0.535 377 E N 0.392 120.583 120.200 -0.014 0.000 2.413 377 E HA 0.274 4.623 4.350 -0.002 0.000 0.277 377 E C -1.526 175.102 176.600 0.046 0.000 0.958 377 E CA -0.511 55.903 56.400 0.023 0.000 0.779 377 E CB 2.226 31.934 29.700 0.013 0.000 1.278 377 E HN 0.044 nan 8.360 nan 0.000 0.456 378 S N 0.442 116.184 115.700 0.070 0.000 2.588 378 S HA 0.933 5.402 4.470 -0.002 0.000 0.275 378 S C -1.348 173.290 174.600 0.063 0.000 1.130 378 S CA -0.654 57.593 58.200 0.077 0.000 0.855 378 S CB 1.899 65.171 63.200 0.121 0.000 1.116 378 S HN 0.646 nan 8.310 nan 0.000 0.472 379 A N 1.115 123.966 122.820 0.051 0.000 2.488 379 A HA 0.797 5.116 4.320 -0.002 0.000 0.295 379 A C -1.047 176.493 177.584 -0.073 0.000 1.045 379 A CA -0.708 51.329 52.037 -0.001 0.000 0.703 379 A CB 1.492 20.488 19.000 -0.007 0.000 1.271 379 A HN 1.133 nan 8.150 nan 0.000 0.400 380 E N 1.206 121.309 120.200 -0.162 0.000 2.299 380 E HA 0.881 5.230 4.350 -0.002 0.000 0.265 380 E C -0.461 175.979 176.600 -0.268 0.000 0.911 380 E CA -0.308 55.839 56.400 -0.422 0.000 0.789 380 E CB 1.902 31.147 29.700 -0.757 0.000 1.246 380 E HN 1.353 nan 8.360 nan 0.000 0.427 381 A N 0.998 123.616 122.820 -0.337 0.000 2.454 381 A HA 0.804 5.123 4.320 -0.002 0.000 0.302 381 A C -0.666 176.819 177.584 -0.164 0.000 1.079 381 A CA -0.293 51.641 52.037 -0.172 0.000 0.731 381 A CB 1.498 20.421 19.000 -0.129 0.000 1.299 381 A HN 1.042 nan 8.150 nan 0.000 0.413 382 S N -0.150 115.518 115.700 -0.054 0.000 2.632 382 S HA 0.969 5.438 4.470 -0.002 0.000 0.289 382 S C -0.486 174.142 174.600 0.047 0.000 1.115 382 S CA -0.105 58.088 58.200 -0.011 0.000 0.889 382 S CB 1.844 65.029 63.200 -0.024 0.000 1.116 382 S HN 2.490 nan 8.310 nan 0.000 0.486 383 A N 0.459 123.330 122.820 0.085 0.000 2.608 383 A HA 0.743 5.062 4.320 -0.002 0.000 0.292 383 A C -1.363 176.326 177.584 0.174 0.000 1.066 383 A CA -0.652 51.468 52.037 0.138 0.000 0.676 383 A CB 1.434 20.567 19.000 0.220 0.000 1.277 383 A HN 1.022 nan 8.150 nan 0.000 0.413 384 E N 1.200 121.530 120.200 0.216 0.000 2.155 384 E HA 0.538 4.887 4.350 -0.002 0.000 0.264 384 E C -1.808 175.008 176.600 0.361 0.000 0.886 384 E CA -0.632 55.943 56.400 0.291 0.000 0.752 384 E CB 1.349 31.118 29.700 0.115 0.000 1.133 384 E HN 0.641 nan 8.360 nan 0.000 0.414 385 L N 4.730 126.227 121.223 0.455 0.000 2.265 385 L HA 0.445 4.783 4.340 -0.002 0.000 0.289 385 L C -1.083 175.993 176.870 0.343 0.000 1.033 385 L CA -0.085 54.986 54.840 0.384 0.000 0.814 385 L CB 0.733 43.042 42.059 0.417 0.000 1.203 385 L HN 0.500 nan 8.230 nan 0.000 0.423 386 K N 5.061 125.608 120.400 0.245 0.000 2.166 386 K HA 0.595 4.914 4.320 -0.002 0.000 0.245 386 K C -1.114 175.514 176.600 0.047 0.000 0.967 386 K CA -0.851 55.564 56.287 0.213 0.000 0.863 386 K CB 1.809 34.426 32.500 0.195 0.000 1.107 386 K HN 0.517 nan 8.250 nan 0.000 0.436 387 L N 1.303 122.526 121.223 -0.001 0.000 2.334 387 L HA 0.366 4.705 4.340 -0.002 0.000 0.277 387 L C 0.820 177.665 176.870 -0.043 0.000 1.075 387 L CA -0.505 54.248 54.840 -0.145 0.000 0.804 387 L CB 1.244 43.168 42.059 -0.226 0.000 1.174 387 L HN 0.764 nan 8.230 nan 0.000 0.438 388 G N 0.000 108.762 108.800 -0.063 0.000 5.446 388 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 388 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 388 G CA 0.000 45.124 45.100 0.040 0.000 0.502 388 G HN 0.000 nan 8.290 nan 0.000 0.925