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 1zhy_1_A DATA FIRST_RESID -1 DATA SEQUENCE MDPSQYASSS SWTSFLKSIA SFNGDLSSLS APPFILSPIS LTEFSQYWAE DATA SEQUENCE HPELFLEPSF INDDNYKEHC LIDPEVESPE LARMLAVTKW FISTLKSQYC DATA SEQUENCE SRNESLGSEK KPLNPFLGEL FVGKWENKEH PEFGETVLLS EQVSHHPPVT DATA SEQUENCE AFSIFNDKNK VKLQGYNQIK ASFTKSLMLT VKQFGHTMLD IKDESYLVTP DATA SEQUENCE PPLHIEGILV ASPFVELEGK SYIQSSTGLL CVIEFSGRGY FSGKKNSFKA DATA SEQUENCE RIYKDSKDSK DKEKALYTIS GQWSGSSKII KANKKEESRL FYDAARIPAE DATA SEQUENCE HLNVKPLEEQ HPLESRKAWY DVAGAIKLGD FNLIAKTKTE LEETQRELRK DATA SEQUENCE EEEAKGISWQ RRWFKDFDYS VTPEEGALVP EKDDTFLKLA SALNLSTKNA DATA SEQUENCE PSGTLVGDKE DRKEDLSSIH WRFQRELWDE EKEIVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.302 176.300 0.003 0.000 1.140 -1 M CA 0.000 55.339 55.300 0.066 0.000 0.988 -1 M CB 0.000 32.647 32.600 0.077 0.000 1.302 0 D N 1.049 121.385 120.400 -0.108 0.000 2.341 0 D HA 0.439 5.078 4.640 -0.002 0.000 0.245 0 D C -1.948 173.996 176.300 -0.593 0.000 1.106 0 D CA -1.145 52.709 54.000 -0.244 0.000 0.905 0 D CB 1.572 42.261 40.800 -0.186 0.000 1.202 0 D HN 0.336 nan 8.370 nan 0.000 0.426 1 P HA -0.167 nan 4.420 nan 0.000 0.218 1 P C 1.041 177.782 177.300 -0.933 0.000 1.146 1 P CA 1.180 63.323 63.100 -1.594 0.000 0.813 1 P CB 0.001 31.161 31.700 -0.900 0.000 0.778 2 S N -0.264 115.135 115.700 -0.502 0.000 2.469 2 S HA -0.207 4.262 4.470 -0.002 0.000 0.238 2 S C 1.629 176.092 174.600 -0.228 0.000 0.998 2 S CA 0.903 58.926 58.200 -0.294 0.000 0.957 2 S CB -1.090 61.994 63.200 -0.193 0.000 0.764 2 S HN 0.397 nan 8.310 nan 0.000 0.514 3 Q N -1.122 118.527 119.800 -0.250 0.000 2.247 3 Q HA 0.260 4.599 4.340 -0.002 0.000 0.211 3 Q C 1.143 177.117 176.000 -0.045 0.000 0.861 3 Q CA -0.356 55.383 55.803 -0.108 0.000 0.949 3 Q CB -0.475 28.229 28.738 -0.058 0.000 1.115 3 Q HN 0.654 nan 8.270 nan 0.000 0.507 4 Y N 1.763 121.846 120.300 -0.362 0.000 2.070 4 Y HA -0.280 4.269 4.550 -0.002 0.000 0.280 4 Y C 2.780 178.528 175.900 -0.254 0.000 1.148 4 Y CA 0.712 58.471 58.100 -0.569 0.000 1.125 4 Y CB -0.098 37.827 38.460 -0.891 0.000 0.975 4 Y HN 0.341 nan 8.280 nan 0.000 0.492 5 A N 0.156 122.930 122.820 -0.078 0.000 1.948 5 A HA -0.265 4.054 4.320 -0.002 0.000 0.220 5 A C 2.205 179.933 177.584 0.238 0.000 1.177 5 A CA 2.387 54.438 52.037 0.024 0.000 0.636 5 A CB -0.952 18.059 19.000 0.019 0.000 0.815 5 A HN 0.526 nan 8.150 nan 0.000 0.449 6 S N -0.355 115.439 115.700 0.157 0.000 2.556 6 S HA 0.181 4.650 4.470 -0.002 0.000 0.216 6 S C 0.905 175.615 174.600 0.183 0.000 0.970 6 S CA 0.420 58.717 58.200 0.162 0.000 0.912 6 S CB -0.754 62.503 63.200 0.094 0.000 0.790 6 S HN 0.837 nan 8.310 nan 0.000 0.504 7 S N 1.382 117.219 115.700 0.227 0.000 2.576 7 S HA 0.267 4.736 4.470 -0.002 0.000 0.272 7 S C 1.084 175.842 174.600 0.263 0.000 1.352 7 S CA -0.144 58.199 58.200 0.239 0.000 1.021 7 S CB 0.808 64.184 63.200 0.293 0.000 0.887 7 S HN 0.223 nan 8.310 nan 0.000 0.542 8 S N 2.040 117.862 115.700 0.203 0.000 2.382 8 S HA -0.096 4.372 4.470 -0.002 0.000 0.228 8 S C 2.191 176.916 174.600 0.208 0.000 1.027 8 S CA 1.387 59.686 58.200 0.164 0.000 0.991 8 S CB -0.692 62.573 63.200 0.108 0.000 0.823 8 S HN 0.759 nan 8.310 nan 0.000 0.469 9 S N 0.273 116.144 115.700 0.285 0.000 2.359 9 S HA -0.110 4.359 4.470 -0.002 0.000 0.224 9 S C 1.360 176.179 174.600 0.365 0.000 1.035 9 S CA 0.920 59.316 58.200 0.327 0.000 1.018 9 S CB -0.365 63.101 63.200 0.443 0.000 0.876 9 S HN 0.699 nan 8.310 nan 0.000 0.448 10 W N 2.006 123.474 121.300 0.281 0.000 2.388 10 W HA -0.139 4.520 4.660 -0.002 0.000 0.294 10 W C 2.058 178.724 176.519 0.246 0.000 1.212 10 W CA 1.362 58.889 57.345 0.302 0.000 1.271 10 W CB -0.505 29.174 29.460 0.366 0.000 1.126 10 W HN 0.290 nan 8.180 nan 0.000 0.535 11 T N 0.311 115.020 114.554 0.258 0.000 2.746 11 T HA -0.200 4.149 4.350 -0.002 0.000 0.267 11 T C 1.881 176.577 174.700 -0.005 0.000 1.039 11 T CA 2.032 64.192 62.100 0.100 0.000 1.142 11 T CB -0.543 68.397 68.868 0.120 0.000 0.866 11 T HN 0.021 nan 8.240 nan 0.000 0.444 12 S N 0.942 116.664 115.700 0.038 0.000 2.382 12 S HA -0.028 4.441 4.470 -0.002 0.000 0.228 12 S C 1.613 176.178 174.600 -0.060 0.000 1.027 12 S CA 0.736 58.935 58.200 -0.001 0.000 0.991 12 S CB -0.446 62.780 63.200 0.044 0.000 0.823 12 S HN 0.513 nan 8.310 nan 0.000 0.469 13 F N 2.581 122.381 119.950 -0.250 0.000 2.113 13 F HA -0.011 4.515 4.527 -0.002 0.000 0.297 13 F C 1.743 177.254 175.800 -0.482 0.000 1.103 13 F CA 1.169 58.923 58.000 -0.410 0.000 1.248 13 F CB -0.544 38.049 39.000 -0.678 0.000 0.999 13 F HN 0.076 nan 8.300 nan 0.000 0.475 14 L N 0.209 121.036 121.223 -0.661 0.000 2.127 14 L HA -0.231 4.108 4.340 -0.002 0.000 0.211 14 L C 2.351 178.930 176.870 -0.485 0.000 1.089 14 L CA 1.491 55.938 54.840 -0.655 0.000 0.757 14 L CB -0.731 41.105 42.059 -0.372 0.000 0.899 14 L HN 0.133 nan 8.230 nan 0.000 0.434 15 K N -0.162 120.043 120.400 -0.325 0.000 2.217 15 K HA -0.079 4.239 4.320 -0.002 0.000 0.202 15 K C 2.310 178.760 176.600 -0.251 0.000 1.051 15 K CA 1.424 57.574 56.287 -0.228 0.000 0.952 15 K CB -0.061 32.360 32.500 -0.132 0.000 0.736 15 K HN 0.368 nan 8.250 nan 0.000 0.453 16 S N 0.970 116.480 115.700 -0.316 0.000 2.453 16 S HA -0.040 4.429 4.470 -0.002 0.000 0.231 16 S C 1.942 176.335 174.600 -0.344 0.000 1.005 16 S CA 0.443 58.485 58.200 -0.262 0.000 0.949 16 S CB -0.195 62.875 63.200 -0.216 0.000 0.774 16 S HN 0.053 nan 8.310 nan 0.000 0.510 17 I N 2.810 123.016 120.570 -0.606 0.000 2.315 17 I HA -0.024 4.145 4.170 -0.002 0.000 0.248 17 I C 3.014 178.876 176.117 -0.425 0.000 1.117 17 I CA 1.026 61.858 61.300 -0.780 0.000 1.404 17 I CB -1.977 35.312 38.000 -1.185 0.000 1.071 17 I HN 0.418 nan 8.210 nan 0.000 0.419 18 A N 0.890 123.525 122.820 -0.309 0.000 2.032 18 A HA -0.172 4.147 4.320 -0.002 0.000 0.221 18 A C 2.062 179.597 177.584 -0.080 0.000 1.165 18 A CA 2.029 53.968 52.037 -0.165 0.000 0.645 18 A CB -0.629 18.290 19.000 -0.136 0.000 0.807 18 A HN 0.556 nan 8.150 nan 0.000 0.453 19 S N -1.774 113.882 115.700 -0.073 0.000 2.588 19 S HA 0.366 4.835 4.470 -0.002 0.000 0.245 19 S C -0.027 174.593 174.600 0.033 0.000 1.021 19 S CA -0.700 57.488 58.200 -0.021 0.000 1.006 19 S CB -0.645 62.533 63.200 -0.037 0.000 0.830 19 S HN 0.290 nan 8.310 nan 0.000 0.468 20 F N 4.896 124.779 119.950 -0.112 0.000 2.593 20 F HA 0.137 4.663 4.527 -0.002 0.000 0.393 20 F C 0.987 176.791 175.800 0.007 0.000 1.037 20 F CA -0.594 57.379 58.000 -0.046 0.000 1.195 20 F CB 0.226 39.244 39.000 0.030 0.000 1.034 20 F HN 0.421 nan 8.300 nan 0.000 0.552 21 N N 3.086 121.493 118.700 -0.488 0.000 2.336 21 N HA 0.241 4.980 4.740 -0.002 0.000 0.189 21 N C 1.168 176.284 175.510 -0.656 0.000 1.113 21 N CA 0.515 53.306 53.050 -0.432 0.000 0.858 21 N CB 0.494 38.840 38.487 -0.236 0.000 0.970 21 N HN 0.852 nan 8.380 nan 0.000 0.471 22 G N -0.376 107.530 108.800 -1.489 0.000 2.259 22 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.217 22 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.217 22 G C -0.604 173.908 174.900 -0.648 0.000 1.001 22 G CA 0.047 44.554 45.100 -0.989 0.000 0.627 22 G HN 0.616 nan 8.290 nan 0.000 0.501 23 D N 0.909 120.976 120.400 -0.555 0.000 2.427 23 D HA 0.575 5.214 4.640 -0.002 0.000 0.226 23 D C 1.802 178.266 176.300 0.274 0.000 1.076 23 D CA -0.662 53.295 54.000 -0.071 0.000 0.849 23 D CB 0.508 41.276 40.800 -0.053 0.000 1.052 23 D HN 0.111 nan 8.370 nan 0.000 0.515 24 L N 2.551 124.055 121.223 0.468 0.000 2.189 24 L HA -0.140 4.199 4.340 -0.002 0.000 0.214 24 L C 2.171 179.206 176.870 0.275 0.000 1.097 24 L CA 0.854 55.971 54.840 0.462 0.000 0.764 24 L CB -0.401 41.795 42.059 0.229 0.000 0.900 24 L HN 0.418 nan 8.230 nan 0.000 0.436 25 S N -0.435 115.369 115.700 0.172 0.000 2.507 25 S HA -0.114 4.355 4.470 -0.002 0.000 0.235 25 S C 1.981 176.659 174.600 0.131 0.000 0.988 25 S CA 1.139 59.412 58.200 0.122 0.000 0.944 25 S CB -0.157 63.097 63.200 0.090 0.000 0.762 25 S HN 0.610 nan 8.310 nan 0.000 0.526 26 S N 0.273 116.067 115.700 0.157 0.000 2.575 26 S HA 0.326 4.795 4.470 -0.002 0.000 0.215 26 S C 0.407 175.094 174.600 0.145 0.000 0.966 26 S CA -0.474 57.801 58.200 0.125 0.000 0.911 26 S CB -0.380 62.869 63.200 0.081 0.000 0.780 26 S HN 0.420 nan 8.310 nan 0.000 0.514 27 L N 3.053 124.396 121.223 0.199 0.000 2.397 27 L HA 0.291 4.630 4.340 -0.002 0.000 0.271 27 L C 0.628 177.623 176.870 0.207 0.000 1.148 27 L CA -0.547 54.412 54.840 0.198 0.000 0.825 27 L CB 0.965 43.206 42.059 0.304 0.000 1.117 27 L HN 0.318 nan 8.230 nan 0.000 0.456 28 S N 1.649 117.475 115.700 0.211 0.000 4.183 28 S HA 0.397 4.866 4.470 -0.002 0.000 0.195 28 S C 0.288 175.017 174.600 0.214 0.000 1.421 28 S CA -0.887 57.424 58.200 0.185 0.000 0.920 28 S CB 0.075 63.354 63.200 0.131 0.000 1.525 28 S HN 0.609 nan 8.310 nan 0.000 0.447 29 A N 4.330 127.166 122.820 0.027 0.000 2.396 29 A HA 0.528 4.847 4.320 -0.002 0.000 0.279 29 A C -1.588 175.761 177.584 -0.392 0.000 1.165 29 A CA -1.493 50.292 52.037 -0.419 0.000 0.824 29 A CB -0.146 18.637 19.000 -0.360 0.000 1.100 29 A HN 0.615 nan 8.150 nan 0.000 0.516 30 P HA 0.165 nan 4.420 nan 0.000 0.272 30 P C -2.237 174.606 177.300 -0.761 0.000 1.230 30 P CA -1.350 61.392 63.100 -0.597 0.000 0.788 30 P CB 0.314 31.614 31.700 -0.666 0.000 0.949 31 P HA -0.199 nan 4.420 nan 0.000 0.216 31 P C 1.389 178.461 177.300 -0.379 0.000 1.154 31 P CA 1.640 64.405 63.100 -0.559 0.000 0.865 31 P CB -0.624 30.712 31.700 -0.608 0.000 0.789 32 F N -2.156 117.603 119.950 -0.319 0.000 2.494 32 F HA 0.009 4.535 4.527 -0.002 0.000 0.298 32 F C 1.567 177.166 175.800 -0.334 0.000 1.106 32 F CA 0.680 58.473 58.000 -0.345 0.000 1.452 32 F CB -1.266 37.370 39.000 -0.607 0.000 1.085 32 F HN -0.156 nan 8.300 nan 0.000 0.569 33 I N 0.549 120.843 120.570 -0.460 0.000 3.976 33 I HA 0.296 4.465 4.170 -0.002 0.000 0.337 33 I C -0.081 175.921 176.117 -0.192 0.000 1.359 33 I CA -0.468 60.685 61.300 -0.245 0.000 1.098 33 I CB -0.151 37.679 38.000 -0.284 0.000 1.027 33 I HN -0.036 nan 8.210 nan 0.000 0.394 34 L N 0.230 121.325 121.223 -0.214 0.000 2.334 34 L HA 0.384 4.723 4.340 -0.002 0.000 0.277 34 L C 0.425 177.229 176.870 -0.111 0.000 1.075 34 L CA -0.347 54.392 54.840 -0.170 0.000 0.804 34 L CB 1.260 43.199 42.059 -0.200 0.000 1.174 34 L HN 0.038 nan 8.230 nan 0.000 0.438 35 S N 3.164 118.805 115.700 -0.099 0.000 2.509 35 S HA 0.504 4.973 4.470 -0.002 0.000 0.297 35 S C -1.821 172.712 174.600 -0.113 0.000 1.118 35 S CA -1.434 56.723 58.200 -0.073 0.000 1.074 35 S CB 1.571 64.755 63.200 -0.027 0.000 1.038 35 S HN 0.487 nan 8.310 nan 0.000 0.498 36 P HA 0.233 nan 4.420 nan 0.000 0.257 36 P C -0.382 176.839 177.300 -0.130 0.000 1.281 36 P CA -0.001 63.034 63.100 -0.110 0.000 0.826 36 P CB -0.053 31.608 31.700 -0.065 0.000 1.237 37 I N 0.148 120.645 120.570 -0.121 0.000 2.336 37 I HA 0.212 4.381 4.170 -0.002 0.000 0.292 37 I C 0.908 176.923 176.117 -0.170 0.000 0.991 37 I CA -0.933 60.298 61.300 -0.114 0.000 1.227 37 I CB 1.252 39.235 38.000 -0.028 0.000 1.366 37 I HN -0.118 nan 8.210 nan 0.000 0.466 38 S N 4.899 120.442 115.700 -0.262 0.000 2.601 38 S HA 0.344 4.813 4.470 -0.002 0.000 0.271 38 S C 1.261 175.720 174.600 -0.234 0.000 1.305 38 S CA -0.489 57.511 58.200 -0.334 0.000 1.022 38 S CB 0.760 63.773 63.200 -0.312 0.000 0.940 38 S HN 0.534 nan 8.310 nan 0.000 0.525 39 L N 3.092 124.103 121.223 -0.354 0.000 2.353 39 L HA -0.070 4.268 4.340 -0.002 0.000 0.220 39 L C 2.700 179.428 176.870 -0.237 0.000 1.133 39 L CA 1.462 55.986 54.840 -0.527 0.000 0.798 39 L CB -0.845 40.900 42.059 -0.524 0.000 0.922 39 L HN 0.935 nan 8.230 nan 0.000 0.445 40 T N -4.110 110.347 114.554 -0.160 0.000 2.962 40 T HA -0.166 4.183 4.350 -0.002 0.000 0.270 40 T C 1.510 176.139 174.700 -0.119 0.000 1.088 40 T CA 0.915 62.970 62.100 -0.075 0.000 1.127 40 T CB -0.164 68.689 68.868 -0.025 0.000 0.883 40 T HN 0.408 nan 8.240 nan 0.000 0.493 41 E N -0.083 119.924 120.200 -0.322 0.000 2.285 41 E HA 0.060 4.408 4.350 -0.002 0.000 0.194 41 E C 1.266 177.648 176.600 -0.364 0.000 0.997 41 E CA 0.309 56.305 56.400 -0.672 0.000 0.845 41 E CB -0.178 29.000 29.700 -0.870 0.000 0.782 41 E HN 0.506 nan 8.360 nan 0.000 0.491 42 F N 1.171 120.837 119.950 -0.474 0.000 2.408 42 F HA -0.129 4.397 4.527 -0.002 0.000 0.300 42 F C 2.384 177.913 175.800 -0.452 0.000 1.090 42 F CA 0.674 58.349 58.000 -0.541 0.000 1.427 42 F CB -0.441 38.471 39.000 -0.145 0.000 1.070 42 F HN -0.098 nan 8.300 nan 0.000 0.549 43 S N -0.109 115.520 115.700 -0.118 0.000 2.419 43 S HA -0.254 4.215 4.470 -0.002 0.000 0.235 43 S C 2.063 176.644 174.600 -0.031 0.000 1.019 43 S CA 1.255 59.343 58.200 -0.186 0.000 0.982 43 S CB -0.559 62.561 63.200 -0.133 0.000 0.789 43 S HN 0.659 nan 8.310 nan 0.000 0.490 44 Q N -0.009 119.741 119.800 -0.084 0.000 2.291 44 Q HA -0.135 4.204 4.340 -0.002 0.000 0.206 44 Q C 0.885 176.961 176.000 0.127 0.000 0.976 44 Q CA 1.233 57.091 55.803 0.093 0.000 0.875 44 Q CB -0.606 28.143 28.738 0.019 0.000 0.927 44 Q HN 0.556 nan 8.270 nan 0.000 0.450 45 Y N -0.972 119.307 120.300 -0.035 0.000 2.680 45 Y HA -0.047 4.502 4.550 -0.002 0.000 0.303 45 Y C 0.779 176.509 175.900 -0.283 0.000 1.166 45 Y CA -0.129 57.836 58.100 -0.225 0.000 1.344 45 Y CB -0.533 37.649 38.460 -0.463 0.000 1.002 45 Y HN 0.224 nan 8.280 nan 0.000 0.537 46 W N -0.791 120.499 121.300 -0.017 0.000 3.047 46 W HA 0.349 5.008 4.660 -0.002 0.000 0.250 46 W C 1.214 177.783 176.519 0.082 0.000 1.314 46 W CA 0.887 58.244 57.345 0.021 0.000 1.540 46 W CB 0.352 29.858 29.460 0.077 0.000 1.127 46 W HN -0.093 nan 8.180 nan 0.000 0.679 47 A N -0.429 122.406 122.820 0.026 0.000 2.709 47 A HA 0.211 4.530 4.320 -0.002 0.000 0.241 47 A C 0.651 177.849 177.584 -0.644 0.000 0.879 47 A CA -0.381 51.415 52.037 -0.403 0.000 1.120 47 A CB -0.329 17.955 19.000 -1.193 0.000 1.226 47 A HN 0.172 nan 8.150 nan 0.000 0.468 48 E N -0.005 120.060 120.200 -0.225 0.000 2.512 48 E HA -0.030 4.319 4.350 -0.002 0.000 0.195 48 E C -0.629 175.674 176.600 -0.495 0.000 1.083 48 E CA 0.463 56.733 56.400 -0.218 0.000 0.873 48 E CB -0.117 29.534 29.700 -0.082 0.000 0.897 48 E HN 0.797 nan 8.360 nan 0.000 0.514 49 H N -0.798 118.212 119.070 -0.100 0.000 2.569 49 H HA 0.131 4.686 4.556 -0.002 0.000 0.247 49 H C -1.989 173.312 175.328 -0.045 0.000 1.346 49 H CA -1.886 54.154 56.048 -0.014 0.000 1.502 49 H CB 1.103 30.902 29.762 0.061 0.000 1.512 49 H HN 0.002 nan 8.280 nan 0.000 0.502 50 P HA -0.301 nan 4.420 nan 0.000 0.216 50 P C 1.800 179.055 177.300 -0.075 0.000 1.154 50 P CA 1.444 64.477 63.100 -0.112 0.000 0.865 50 P CB 0.456 32.167 31.700 0.019 0.000 0.789 51 E N 0.219 120.458 120.200 0.066 0.000 2.106 51 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 51 E C 1.928 178.523 176.600 -0.008 0.000 0.984 51 E CA 1.309 57.710 56.400 0.001 0.000 0.806 51 E CB -1.302 28.520 29.700 0.205 0.000 0.750 51 E HN 0.280 nan 8.360 nan 0.000 0.458 52 L N -0.432 120.848 121.223 0.096 0.000 2.179 52 L HA -0.009 4.330 4.340 -0.002 0.000 0.208 52 L C 2.631 179.545 176.870 0.072 0.000 1.096 52 L CA 0.919 55.833 54.840 0.124 0.000 0.779 52 L CB -0.506 41.674 42.059 0.202 0.000 0.922 52 L HN 0.021 nan 8.230 nan 0.000 0.443 53 F N 0.970 120.833 119.950 -0.144 0.000 2.171 53 F HA -0.164 4.362 4.527 -0.002 0.000 0.300 53 F C 2.007 177.504 175.800 -0.505 0.000 1.090 53 F CA 1.521 59.225 58.000 -0.493 0.000 1.293 53 F CB -0.034 38.725 39.000 -0.402 0.000 1.013 53 F HN -0.113 nan 8.300 nan 0.000 0.486 54 L N -0.463 120.494 121.223 -0.443 0.000 2.477 54 L HA 0.007 4.346 4.340 -0.002 0.000 0.220 54 L C 2.161 178.721 176.870 -0.517 0.000 1.106 54 L CA 0.581 55.052 54.840 -0.616 0.000 0.851 54 L CB -0.637 41.041 42.059 -0.636 0.000 0.994 54 L HN 0.061 nan 8.230 nan 0.000 0.462 55 E N 1.625 121.702 120.200 -0.206 0.000 2.114 55 E HA -0.219 4.130 4.350 -0.002 0.000 0.199 55 E C -0.670 175.886 176.600 -0.075 0.000 1.008 55 E CA 1.970 58.397 56.400 0.044 0.000 0.810 55 E CB -1.085 28.660 29.700 0.075 0.000 0.739 55 E HN 0.240 nan 8.360 nan 0.000 0.456 56 P HA -0.140 nan 4.420 nan 0.000 0.219 56 P C 1.298 178.443 177.300 -0.258 0.000 1.146 56 P CA 2.029 64.996 63.100 -0.221 0.000 0.808 56 P CB -0.220 31.288 31.700 -0.320 0.000 0.779 57 S N -2.232 113.199 115.700 -0.448 0.000 2.489 57 S HA -0.045 4.424 4.470 -0.002 0.000 0.228 57 S C 1.356 175.690 174.600 -0.443 0.000 0.995 57 S CA 0.618 58.522 58.200 -0.493 0.000 0.934 57 S CB -1.275 61.518 63.200 -0.679 0.000 0.771 57 S HN -0.011 nan 8.310 nan 0.000 0.522 58 F N 1.463 121.355 119.950 -0.097 0.000 2.776 58 F HA 0.504 5.030 4.527 -0.002 0.000 0.300 58 F C 0.697 176.337 175.800 -0.266 0.000 1.116 58 F CA -1.168 56.783 58.000 -0.081 0.000 1.375 58 F CB -0.192 38.851 39.000 0.073 0.000 1.109 58 F HN 0.135 nan 8.300 nan 0.000 0.585 59 I N 2.174 122.683 120.570 -0.103 0.000 2.352 59 I HA 0.157 4.326 4.170 -0.002 0.000 0.290 59 I C -0.308 175.766 176.117 -0.071 0.000 1.036 59 I CA -0.333 60.866 61.300 -0.169 0.000 1.336 59 I CB 0.330 38.303 38.000 -0.045 0.000 1.407 59 I HN 0.139 nan 8.210 nan 0.000 0.497 60 N N 2.898 121.577 118.700 -0.035 0.000 3.038 60 N HA 0.304 5.043 4.740 -0.002 0.000 0.307 60 N C -0.048 175.535 175.510 0.122 0.000 1.441 60 N CA -0.796 52.267 53.050 0.021 0.000 0.772 60 N CB 0.510 39.007 38.487 0.016 0.000 1.651 60 N HN 0.199 nan 8.380 nan 0.000 0.593 61 D N -0.892 119.565 120.400 0.095 0.000 2.265 61 D HA -0.096 4.542 4.640 -0.002 0.000 0.208 61 D C -0.025 176.434 176.300 0.264 0.000 0.977 61 D CA 1.197 55.296 54.000 0.165 0.000 0.871 61 D CB -0.138 40.707 40.800 0.075 0.000 0.925 61 D HN 0.523 nan 8.370 nan 0.000 0.485 62 D N -0.416 120.079 120.400 0.158 0.000 2.369 62 D HA 0.008 4.647 4.640 -0.002 0.000 0.211 62 D C 0.837 177.179 176.300 0.069 0.000 1.077 62 D CA 0.208 54.271 54.000 0.105 0.000 0.842 62 D CB 0.332 41.174 40.800 0.069 0.000 0.947 62 D HN 0.314 nan 8.370 nan 0.000 0.509 63 N N -0.538 118.213 118.700 0.084 0.000 1.986 63 N HA -0.121 4.618 4.740 -0.002 0.000 0.227 63 N C 1.325 176.864 175.510 0.048 0.000 1.387 63 N CA -0.325 52.756 53.050 0.052 0.000 0.810 63 N CB -0.833 37.703 38.487 0.082 0.000 1.140 63 N HN 0.177 nan 8.380 nan 0.000 0.504 64 Y N 1.455 121.761 120.300 0.009 0.000 2.207 64 Y HA 0.058 4.607 4.550 -0.002 0.000 0.287 64 Y C 1.657 177.612 175.900 0.092 0.000 1.156 64 Y CA 1.283 59.401 58.100 0.029 0.000 1.182 64 Y CB -0.375 38.097 38.460 0.020 0.000 0.979 64 Y HN -0.082 nan 8.280 nan 0.000 0.521 65 K N 0.192 120.267 120.400 -0.542 0.000 2.103 65 K HA -0.118 4.201 4.320 -0.002 0.000 0.204 65 K C 1.738 178.298 176.600 -0.066 0.000 1.052 65 K CA 1.622 57.732 56.287 -0.294 0.000 0.945 65 K CB -0.110 32.133 32.500 -0.428 0.000 0.722 65 K HN 0.337 nan 8.250 nan 0.000 0.443 66 E N -0.020 120.160 120.200 -0.033 0.000 2.152 66 E HA -0.099 4.249 4.350 -0.002 0.000 0.192 66 E C 1.667 178.321 176.600 0.091 0.000 0.983 66 E CA 0.933 57.354 56.400 0.035 0.000 0.818 66 E CB -0.061 29.670 29.700 0.051 0.000 0.758 66 E HN 0.380 nan 8.360 nan 0.000 0.467 67 H N -1.529 117.552 119.070 0.018 0.000 2.502 67 H HA 0.108 4.663 4.556 -0.002 0.000 0.283 67 H C 0.177 175.535 175.328 0.050 0.000 1.015 67 H CA 0.239 56.315 56.048 0.046 0.000 1.298 67 H CB 0.247 30.059 29.762 0.083 0.000 1.411 67 H HN 0.118 nan 8.280 nan 0.000 0.556 68 C N 2.841 122.243 119.300 0.169 0.000 2.218 68 C HA 0.128 4.587 4.460 -0.002 0.000 0.353 68 C C 1.978 177.017 174.990 0.082 0.000 1.070 68 C CA -0.430 58.663 59.018 0.125 0.000 1.497 68 C CB -1.912 25.916 27.740 0.147 0.000 1.951 68 C HN 0.429 nan 8.230 nan 0.000 0.493 69 L N 4.957 126.215 121.223 0.058 0.000 2.093 69 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 69 L C 2.426 179.334 176.870 0.062 0.000 1.085 69 L CA 1.472 56.337 54.840 0.042 0.000 0.755 69 L CB -0.377 41.693 42.059 0.018 0.000 0.904 69 L HN 0.738 nan 8.230 nan 0.000 0.435 70 I N -2.606 118.011 120.570 0.079 0.000 2.614 70 I HA -0.053 4.116 4.170 -0.002 0.000 0.258 70 I C 0.128 176.325 176.117 0.134 0.000 1.189 70 I CA 0.964 62.334 61.300 0.117 0.000 1.462 70 I CB -0.209 37.891 38.000 0.167 0.000 1.092 70 I HN 0.160 nan 8.210 nan 0.000 0.442 71 D N 1.546 122.023 120.400 0.127 0.000 2.445 71 D HA 0.191 4.830 4.640 -0.002 0.000 0.236 71 D C -2.103 174.277 176.300 0.133 0.000 1.315 71 D CA -1.584 52.513 54.000 0.162 0.000 0.924 71 D CB 1.225 42.186 40.800 0.269 0.000 1.447 71 D HN -0.068 nan 8.370 nan 0.000 0.532 72 P HA -0.023 nan 4.420 nan 0.000 0.239 72 P C 0.195 177.527 177.300 0.054 0.000 1.184 72 P CA 0.569 63.704 63.100 0.058 0.000 0.760 72 P CB 0.524 32.246 31.700 0.037 0.000 0.884 73 E N -0.362 119.894 120.200 0.093 0.000 2.501 73 E HA 0.084 4.433 4.350 -0.002 0.000 0.200 73 E C 0.418 177.109 176.600 0.152 0.000 1.016 73 E CA -0.659 55.797 56.400 0.093 0.000 0.921 73 E CB 0.283 30.031 29.700 0.079 0.000 1.034 73 E HN 0.043 nan 8.360 nan 0.000 0.468 74 V N 2.229 122.267 119.914 0.207 0.000 2.681 74 V HA -0.149 3.970 4.120 -0.002 0.000 0.306 74 V C 1.560 177.843 176.094 0.315 0.000 1.077 74 V CA 0.715 63.192 62.300 0.294 0.000 1.224 74 V CB 1.103 33.114 31.823 0.314 0.000 0.879 74 V HN 0.099 nan 8.190 nan 0.000 0.494 75 E N 4.110 124.460 120.200 0.249 0.000 2.268 75 E HA 0.016 4.365 4.350 -0.002 0.000 0.195 75 E C 0.567 177.268 176.600 0.168 0.000 0.995 75 E CA 0.984 57.501 56.400 0.194 0.000 0.836 75 E CB 0.063 29.830 29.700 0.111 0.000 0.763 75 E HN 1.008 nan 8.360 nan 0.000 0.491 76 S N -2.791 112.961 115.700 0.086 0.000 2.587 76 S HA 0.344 4.813 4.470 -0.002 0.000 0.269 76 S C -2.452 171.809 174.600 -0.566 0.000 1.154 76 S CA -0.893 57.126 58.200 -0.302 0.000 0.824 76 S CB 1.684 64.791 63.200 -0.156 0.000 1.118 76 S HN -0.161 nan 8.310 nan 0.000 0.462 77 P HA -0.002 nan 4.420 nan 0.000 0.219 77 P C 0.828 178.021 177.300 -0.178 0.000 1.150 77 P CA 1.265 64.029 63.100 -0.561 0.000 0.814 77 P CB 0.032 31.433 31.700 -0.498 0.000 0.787 78 E N 0.006 120.118 120.200 -0.147 0.000 2.077 78 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 78 E C 1.984 178.606 176.600 0.036 0.000 0.989 78 E CA 0.724 57.105 56.400 -0.032 0.000 0.800 78 E CB -1.201 28.476 29.700 -0.039 0.000 0.746 78 E HN 0.123 nan 8.360 nan 0.000 0.452 79 L N 0.175 121.415 121.223 0.029 0.000 2.156 79 L HA 0.054 4.392 4.340 -0.002 0.000 0.208 79 L C 1.973 178.902 176.870 0.098 0.000 1.095 79 L CA 1.665 56.565 54.840 0.100 0.000 0.770 79 L CB -0.755 41.394 42.059 0.150 0.000 0.914 79 L HN 0.108 nan 8.230 nan 0.000 0.439 80 A N -0.420 122.455 122.820 0.092 0.000 1.902 80 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 80 A C 2.427 180.060 177.584 0.082 0.000 1.181 80 A CA 1.671 53.780 52.037 0.119 0.000 0.623 80 A CB -0.490 18.630 19.000 0.200 0.000 0.818 80 A HN 0.463 nan 8.150 nan 0.000 0.443 81 R N -1.759 118.782 120.500 0.067 0.000 2.115 81 R HA -0.097 4.242 4.340 -0.002 0.000 0.230 81 R C 2.150 178.478 176.300 0.047 0.000 1.111 81 R CA 1.550 57.677 56.100 0.045 0.000 0.976 81 R CB -0.357 29.983 30.300 0.068 0.000 0.870 81 R HN 0.583 nan 8.270 nan 0.000 0.445 82 M N 0.876 120.559 119.600 0.138 0.000 2.175 82 M HA -0.084 4.395 4.480 -0.002 0.000 0.264 82 M C 1.733 178.093 176.300 0.100 0.000 1.063 82 M CA 1.611 57.019 55.300 0.179 0.000 1.119 82 M CB -0.184 32.547 32.600 0.218 0.000 1.377 82 M HN 0.068 nan 8.290 nan 0.000 0.415 83 L N -0.344 120.918 121.223 0.065 0.000 2.046 83 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 83 L C 2.543 179.499 176.870 0.142 0.000 1.077 83 L CA 1.180 56.064 54.840 0.074 0.000 0.747 83 L CB -1.076 40.974 42.059 -0.015 0.000 0.896 83 L HN 0.443 nan 8.230 nan 0.000 0.432 84 A N -0.539 122.325 122.820 0.073 0.000 1.898 84 A HA -0.135 4.184 4.320 -0.002 0.000 0.216 84 A C 2.307 179.931 177.584 0.067 0.000 1.181 84 A CA 1.617 53.683 52.037 0.048 0.000 0.620 84 A CB -0.760 18.244 19.000 0.007 0.000 0.819 84 A HN 0.189 nan 8.150 nan 0.000 0.442 85 V N -0.255 119.657 119.914 -0.005 0.000 2.407 85 V HA -0.208 3.911 4.120 -0.002 0.000 0.248 85 V C 2.721 178.994 176.094 0.298 0.000 1.055 85 V CA 2.412 64.737 62.300 0.040 0.000 1.049 85 V CB -1.146 30.444 31.823 -0.388 0.000 0.662 85 V HN 0.604 nan 8.190 nan 0.000 0.455 86 T N -0.543 114.153 114.554 0.237 0.000 2.746 86 T HA -0.229 4.120 4.350 -0.002 0.000 0.267 86 T C 1.963 176.872 174.700 0.349 0.000 1.039 86 T CA 1.777 64.060 62.100 0.305 0.000 1.142 86 T CB -0.170 68.851 68.868 0.254 0.000 0.866 86 T HN 0.449 nan 8.240 nan 0.000 0.444 87 K N -0.354 120.241 120.400 0.326 0.000 2.057 87 K HA -0.164 4.155 4.320 -0.002 0.000 0.207 87 K C 2.182 178.699 176.600 -0.137 0.000 1.049 87 K CA 1.437 57.719 56.287 -0.008 0.000 0.931 87 K CB -0.263 32.054 32.500 -0.305 0.000 0.714 87 K HN 0.484 nan 8.250 nan 0.000 0.440 88 W N 0.907 122.145 121.300 -0.103 0.000 2.355 88 W HA -0.260 4.399 4.660 -0.002 0.000 0.309 88 W C 1.701 178.208 176.519 -0.020 0.000 1.206 88 W CA 1.584 58.887 57.345 -0.071 0.000 1.284 88 W CB -0.763 28.705 29.460 0.013 0.000 1.145 88 W HN 0.133 nan 8.180 nan 0.000 0.502 89 F N 1.311 120.970 119.950 -0.485 0.000 2.095 89 F HA -0.241 4.285 4.527 -0.002 0.000 0.298 89 F C 2.102 177.554 175.800 -0.580 0.000 1.104 89 F CA 2.137 59.677 58.000 -0.767 0.000 1.232 89 F CB -0.844 37.986 39.000 -0.284 0.000 0.987 89 F HN -0.156 nan 8.300 nan 0.000 0.475 90 I N 0.612 120.856 120.570 -0.544 0.000 2.286 90 I HA -0.265 3.904 4.170 -0.002 0.000 0.248 90 I C 2.755 178.479 176.117 -0.654 0.000 1.115 90 I CA 1.764 62.691 61.300 -0.622 0.000 1.392 90 I CB -1.912 35.895 38.000 -0.322 0.000 1.065 90 I HN 0.372 nan 8.210 nan 0.000 0.418 91 S N 0.368 115.605 115.700 -0.772 0.000 2.442 91 S HA -0.164 4.305 4.470 -0.002 0.000 0.236 91 S C 1.997 176.390 174.600 -0.344 0.000 1.007 91 S CA 1.587 59.410 58.200 -0.629 0.000 0.965 91 S CB -1.020 61.803 63.200 -0.629 0.000 0.773 91 S HN 0.627 nan 8.310 nan 0.000 0.504 92 T N 0.573 114.761 114.554 -0.611 0.000 2.985 92 T HA 0.175 4.524 4.350 -0.002 0.000 0.266 92 T C 1.794 176.105 174.700 -0.648 0.000 1.076 92 T CA 0.717 62.447 62.100 -0.617 0.000 1.135 92 T CB -0.760 67.563 68.868 -0.908 0.000 0.890 92 T HN 0.411 nan 8.240 nan 0.000 0.480 93 L N 0.702 121.517 121.223 -0.680 0.000 2.042 93 L HA -0.096 4.243 4.340 -0.002 0.000 0.210 93 L C 3.011 179.690 176.870 -0.319 0.000 1.076 93 L CA 1.893 56.343 54.840 -0.650 0.000 0.749 93 L CB -0.639 40.934 42.059 -0.809 0.000 0.893 93 L HN 0.283 nan 8.230 nan 0.000 0.432 94 K N -0.073 120.326 120.400 -0.001 0.000 2.057 94 K HA -0.156 4.162 4.320 -0.002 0.000 0.207 94 K C 2.268 178.773 176.600 -0.159 0.000 1.049 94 K CA 1.655 58.017 56.287 0.125 0.000 0.931 94 K CB 0.052 32.646 32.500 0.157 0.000 0.714 94 K HN 0.147 nan 8.250 nan 0.000 0.440 95 S N 0.911 116.432 115.700 -0.299 0.000 2.356 95 S HA -0.127 4.342 4.470 -0.002 0.000 0.223 95 S C 1.866 175.770 174.600 -1.162 0.000 1.032 95 S CA 1.023 58.900 58.200 -0.538 0.000 1.005 95 S CB -0.180 62.838 63.200 -0.303 0.000 0.867 95 S HN 0.361 nan 8.310 nan 0.000 0.449 96 Q N -0.093 119.062 119.800 -1.075 0.000 2.061 96 Q HA -0.101 4.238 4.340 -0.002 0.000 0.204 96 Q C 1.263 176.508 176.000 -1.259 0.000 0.984 96 Q CA 1.546 56.525 55.803 -1.372 0.000 0.846 96 Q CB -0.295 27.392 28.738 -1.751 0.000 0.902 96 Q HN 0.739 nan 8.270 nan 0.000 0.421 97 Y N -2.527 117.493 120.300 -0.465 0.000 2.481 97 Y HA 0.140 4.689 4.550 -0.002 0.000 0.247 97 Y C 1.704 177.550 175.900 -0.091 0.000 1.151 97 Y CA -0.454 57.495 58.100 -0.253 0.000 1.238 97 Y CB 0.634 38.923 38.460 -0.285 0.000 1.179 97 Y HN 0.077 nan 8.280 nan 0.000 0.524 98 C N -1.841 117.427 119.300 -0.054 0.000 3.757 98 C HA 0.128 4.587 4.460 -0.002 0.000 0.358 98 C C 2.384 177.307 174.990 -0.113 0.000 1.484 98 C CA 0.095 59.107 59.018 -0.010 0.000 1.862 98 C CB -0.371 27.401 27.740 0.052 0.000 2.654 98 C HN 0.394 nan 8.230 nan 0.000 0.699 99 S N 1.975 117.511 115.700 -0.274 0.000 2.374 99 S HA -0.209 4.260 4.470 -0.002 0.000 0.227 99 S C 1.957 176.472 174.600 -0.143 0.000 1.037 99 S CA 1.684 59.734 58.200 -0.249 0.000 1.024 99 S CB -0.158 62.772 63.200 -0.451 0.000 0.861 99 S HN 0.568 nan 8.310 nan 0.000 0.456 100 R N 1.525 121.949 120.500 -0.127 0.000 2.115 100 R HA 0.139 4.478 4.340 -0.002 0.000 0.226 100 R C 1.905 178.196 176.300 -0.016 0.000 1.100 100 R CA 1.023 57.093 56.100 -0.049 0.000 0.980 100 R CB -0.687 29.611 30.300 -0.004 0.000 0.875 100 R HN 0.370 nan 8.270 nan 0.000 0.445 101 N N 0.473 119.169 118.700 -0.007 0.000 2.149 101 N HA -0.152 4.586 4.740 -0.002 0.000 0.188 101 N C 1.253 176.756 175.510 -0.012 0.000 1.019 101 N CA 1.443 54.497 53.050 0.007 0.000 0.857 101 N CB 0.024 38.517 38.487 0.011 0.000 0.997 101 N HN 0.370 nan 8.380 nan 0.000 0.426 102 E N -0.542 119.644 120.200 -0.025 0.000 2.076 102 E HA -0.044 4.305 4.350 -0.002 0.000 0.190 102 E C 1.758 178.347 176.600 -0.018 0.000 0.979 102 E CA 1.221 57.607 56.400 -0.022 0.000 0.807 102 E CB 0.029 29.716 29.700 -0.020 0.000 0.761 102 E HN 0.451 nan 8.360 nan 0.000 0.454 103 S N 0.052 115.737 115.700 -0.025 0.000 2.478 103 S HA 0.081 4.550 4.470 -0.002 0.000 0.222 103 S C 1.806 176.396 174.600 -0.016 0.000 1.008 103 S CA 0.226 58.411 58.200 -0.025 0.000 0.928 103 S CB 0.079 63.252 63.200 -0.044 0.000 0.781 103 S HN 0.117 nan 8.310 nan 0.000 0.518 104 L N -0.163 121.055 121.223 -0.009 0.000 2.749 104 L HA 0.492 4.831 4.340 -0.002 0.000 0.242 104 L C 1.823 178.705 176.870 0.020 0.000 1.103 104 L CA 0.382 55.225 54.840 0.006 0.000 0.906 104 L CB 0.204 42.269 42.059 0.010 0.000 1.228 104 L HN 0.535 nan 8.230 nan 0.000 0.517 105 G N 0.606 109.414 108.800 0.013 0.000 2.238 105 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.217 105 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.217 105 G C 0.226 175.143 174.900 0.029 0.000 0.996 105 G CA 0.134 45.242 45.100 0.014 0.000 0.632 105 G HN 0.528 nan 8.290 nan 0.000 0.503 106 S N -1.222 114.507 115.700 0.049 0.000 2.656 106 S HA 0.555 5.024 4.470 -0.002 0.000 0.265 106 S C -1.021 173.630 174.600 0.084 0.000 1.110 106 S CA 0.193 58.440 58.200 0.078 0.000 0.821 106 S CB 1.727 64.988 63.200 0.101 0.000 1.099 106 S HN 1.080 nan 8.310 nan 0.000 0.471 107 E N 1.012 121.282 120.200 0.116 0.000 2.373 107 E HA 0.546 4.895 4.350 -0.002 0.000 0.267 107 E C -0.656 176.001 176.600 0.094 0.000 1.032 107 E CA 0.249 56.713 56.400 0.107 0.000 0.889 107 E CB 0.533 30.309 29.700 0.127 0.000 0.984 107 E HN 0.553 nan 8.360 nan 0.000 0.425 108 K N 2.345 122.791 120.400 0.077 0.000 2.439 108 K HA 0.310 4.629 4.320 -0.002 0.000 0.260 108 K C -0.804 175.813 176.600 0.028 0.000 1.032 108 K CA -1.157 55.156 56.287 0.043 0.000 0.882 108 K CB 1.485 33.993 32.500 0.015 0.000 1.420 108 K HN 0.320 nan 8.250 nan 0.000 0.455 109 K N 3.399 123.785 120.400 -0.023 0.000 2.349 109 K HA 0.168 4.487 4.320 -0.002 0.000 0.289 109 K C -2.216 174.339 176.600 -0.075 0.000 1.064 109 K CA -1.403 54.858 56.287 -0.044 0.000 0.947 109 K CB 0.534 32.989 32.500 -0.076 0.000 1.007 109 K HN 0.232 nan 8.250 nan 0.000 0.478 110 P HA 0.087 nan 4.420 nan 0.000 0.276 110 P C -0.428 176.730 177.300 -0.236 0.000 1.252 110 P CA -0.433 62.581 63.100 -0.143 0.000 0.802 110 P CB 0.824 32.398 31.700 -0.210 0.000 1.035 111 L N 1.428 122.439 121.223 -0.352 0.000 2.416 111 L HA 0.154 4.492 4.340 -0.002 0.000 0.272 111 L C 1.408 178.042 176.870 -0.394 0.000 1.161 111 L CA -0.017 54.499 54.840 -0.540 0.000 0.845 111 L CB -0.359 41.056 42.059 -1.074 0.000 1.119 111 L HN 0.463 nan 8.230 nan 0.000 0.464 112 N N 4.357 122.918 118.700 -0.232 0.000 2.401 112 N HA 0.201 4.940 4.740 -0.002 0.000 0.255 112 N C -2.382 173.216 175.510 0.147 0.000 1.110 112 N CA -1.439 51.587 53.050 -0.039 0.000 0.949 112 N CB 0.927 39.450 38.487 0.060 0.000 1.110 112 N HN 0.285 nan 8.380 nan 0.000 0.490 113 P HA -0.002 nan 4.420 nan 0.000 0.268 113 P C -0.726 176.773 177.300 0.332 0.000 1.208 113 P CA 0.115 63.344 63.100 0.215 0.000 0.777 113 P CB 0.286 31.974 31.700 -0.021 0.000 0.875 114 F N 0.754 120.863 119.950 0.266 0.000 2.377 114 F HA 0.497 5.022 4.527 -0.002 0.000 0.328 114 F C 0.009 175.743 175.800 -0.110 0.000 1.094 114 F CA -1.810 56.173 58.000 -0.028 0.000 1.093 114 F CB -0.040 38.835 39.000 -0.208 0.000 1.214 114 F HN 0.054 nan 8.300 nan 0.000 0.518 115 L N 3.690 124.856 121.223 -0.094 0.000 2.584 115 L HA 0.388 4.727 4.340 -0.002 0.000 0.272 115 L C 0.960 177.577 176.870 -0.423 0.000 1.195 115 L CA 1.412 56.090 54.840 -0.270 0.000 0.920 115 L CB 0.093 41.924 42.059 -0.380 0.000 1.173 115 L HN 1.122 nan 8.230 nan 0.000 0.489 116 G N 2.557 111.204 108.800 -0.255 0.000 2.194 116 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.236 116 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.236 116 G C 0.345 175.237 174.900 -0.013 0.000 0.987 116 G CA 0.183 45.317 45.100 0.057 0.000 0.635 116 G HN 0.818 nan 8.290 nan 0.000 0.520 117 E N 0.554 120.466 120.200 -0.479 0.000 2.442 117 E HA 0.413 4.761 4.350 -0.002 0.000 0.262 117 E C 0.278 176.785 176.600 -0.154 0.000 1.004 117 E CA 0.061 56.047 56.400 -0.690 0.000 0.928 117 E CB 0.151 29.102 29.700 -1.248 0.000 0.937 117 E HN 0.444 nan 8.360 nan 0.000 0.446 118 L N 4.050 125.295 121.223 0.037 0.000 2.341 118 L HA 0.604 4.943 4.340 -0.002 0.000 0.267 118 L C -0.854 176.208 176.870 0.320 0.000 1.009 118 L CA -1.105 53.847 54.840 0.187 0.000 0.819 118 L CB 1.457 43.628 42.059 0.186 0.000 1.323 118 L HN 0.534 nan 8.230 nan 0.000 0.425 119 F N 2.958 123.008 119.950 0.167 0.000 2.653 119 F HA 0.644 5.170 4.527 -0.002 0.000 0.327 119 F C -0.912 174.943 175.800 0.091 0.000 1.195 119 F CA -0.785 57.279 58.000 0.107 0.000 0.993 119 F CB 1.555 40.585 39.000 0.049 0.000 1.259 119 F HN 0.149 nan 8.300 nan 0.000 0.478 120 V N 3.023 122.645 119.914 -0.487 0.000 2.962 120 V HA 1.123 5.242 4.120 -0.002 0.000 0.313 120 V C -0.492 175.213 176.094 -0.647 0.000 1.099 120 V CA -0.091 61.930 62.300 -0.465 0.000 0.971 120 V CB 1.227 32.937 31.823 -0.189 0.000 1.028 120 V HN 1.282 nan 8.190 nan 0.000 0.430 121 G N 2.065 110.534 108.800 -0.552 0.000 2.428 121 G HA2 0.708 4.667 3.960 -0.002 0.000 0.304 121 G HA3 0.708 4.667 3.960 -0.002 0.000 0.304 121 G C -1.562 173.068 174.900 -0.450 0.000 1.303 121 G CA -0.389 44.408 45.100 -0.506 0.000 0.825 121 G HN 1.396 nan 8.290 nan 0.000 0.484 122 K N -1.236 118.900 120.400 -0.441 0.000 2.568 122 K HA 0.451 4.769 4.320 -0.002 0.000 0.273 122 K C -1.809 174.608 176.600 -0.304 0.000 0.951 122 K CA -1.086 55.017 56.287 -0.306 0.000 0.854 122 K CB 1.939 34.356 32.500 -0.137 0.000 1.424 122 K HN 0.494 nan 8.250 nan 0.000 0.427 123 W N 2.536 123.793 121.300 -0.071 0.000 2.291 123 W HA 0.216 4.875 4.660 -0.002 0.000 0.312 123 W C 0.361 176.898 176.519 0.031 0.000 1.061 123 W CA -0.270 57.069 57.345 -0.009 0.000 1.296 123 W CB 1.511 30.970 29.460 -0.003 0.000 1.223 123 W HN 0.873 nan 8.180 nan 0.000 0.421 124 E N 1.909 122.228 120.200 0.198 0.000 2.274 124 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 124 E C 0.442 177.163 176.600 0.202 0.000 0.996 124 E CA 0.389 56.883 56.400 0.157 0.000 0.840 124 E CB 0.060 29.816 29.700 0.092 0.000 0.772 124 E HN 0.367 nan 8.360 nan 0.000 0.491 125 N N 1.067 119.924 118.700 0.261 0.000 2.714 125 N HA -0.227 4.512 4.740 -0.002 0.000 0.252 125 N C 0.220 175.824 175.510 0.156 0.000 1.014 125 N CA 0.881 54.104 53.050 0.289 0.000 0.735 125 N CB -0.799 37.954 38.487 0.443 0.000 0.924 125 N HN 0.336 nan 8.380 nan 0.000 0.540 126 K N 0.507 120.962 120.400 0.091 0.000 2.103 126 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 126 K C 1.215 177.773 176.600 -0.070 0.000 1.048 126 K CA 1.325 57.625 56.287 0.021 0.000 0.930 126 K CB 0.035 32.545 32.500 0.017 0.000 0.716 126 K HN 0.254 nan 8.250 nan 0.000 0.444 127 E N -0.193 119.917 120.200 -0.150 0.000 2.478 127 E HA -0.040 4.309 4.350 -0.002 0.000 0.198 127 E C -0.288 175.875 176.600 -0.728 0.000 1.046 127 E CA 0.691 56.855 56.400 -0.393 0.000 0.870 127 E CB 0.111 29.542 29.700 -0.450 0.000 0.818 127 E HN 0.283 nan 8.360 nan 0.000 0.527 128 H N -0.475 118.453 119.070 -0.236 0.000 2.761 128 H HA 0.114 4.669 4.556 -0.002 0.000 0.263 128 H C -1.942 173.249 175.328 -0.229 0.000 1.292 128 H CA -1.717 54.064 56.048 -0.445 0.000 1.540 128 H CB 1.160 30.184 29.762 -1.230 0.000 1.569 128 H HN 0.023 nan 8.280 nan 0.000 0.510 129 P HA -0.189 nan 4.420 nan 0.000 0.221 129 P C 1.258 178.630 177.300 0.120 0.000 1.145 129 P CA 1.131 64.259 63.100 0.047 0.000 0.795 129 P CB 0.475 32.185 31.700 0.018 0.000 0.775 130 E N -0.923 119.350 120.200 0.121 0.000 2.347 130 E HA -0.116 4.233 4.350 -0.002 0.000 0.196 130 E C 1.630 178.535 176.600 0.507 0.000 1.008 130 E CA 0.693 57.236 56.400 0.240 0.000 0.852 130 E CB -0.940 28.849 29.700 0.147 0.000 0.783 130 E HN 0.168 nan 8.360 nan 0.000 0.505 131 F N 1.989 122.079 119.950 0.233 0.000 2.149 131 F HA 0.251 4.777 4.527 -0.002 0.000 0.294 131 F C 1.857 177.775 175.800 0.196 0.000 1.095 131 F CA 0.963 59.121 58.000 0.263 0.000 1.276 131 F CB -0.980 38.157 39.000 0.228 0.000 1.023 131 F HN 0.252 nan 8.300 nan 0.000 0.480 132 G N 0.257 109.283 108.800 0.377 0.000 2.795 132 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.664 132 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.664 132 G C -0.415 174.631 174.900 0.244 0.000 1.381 132 G CA -0.523 44.727 45.100 0.250 0.000 0.853 132 G HN 0.291 nan 8.290 nan 0.000 0.545 133 E N -0.477 119.835 120.200 0.186 0.000 2.338 133 E HA 0.527 4.876 4.350 -0.002 0.000 0.272 133 E C 0.005 176.692 176.600 0.145 0.000 1.029 133 E CA 0.064 56.564 56.400 0.166 0.000 0.872 133 E CB 0.541 30.315 29.700 0.122 0.000 1.015 133 E HN 0.467 nan 8.360 nan 0.000 0.417 134 T N 3.218 117.869 114.554 0.160 0.000 2.786 134 T HA 0.336 4.685 4.350 -0.002 0.000 0.283 134 T C -0.727 173.982 174.700 0.015 0.000 0.992 134 T CA -0.628 61.534 62.100 0.103 0.000 0.954 134 T CB 1.089 70.045 68.868 0.147 0.000 0.934 134 T HN 0.173 nan 8.240 nan 0.000 0.440 135 V N 4.405 124.108 119.914 -0.352 0.000 2.539 135 V HA 0.583 4.702 4.120 -0.002 0.000 0.292 135 V C -0.309 175.410 176.094 -0.625 0.000 1.045 135 V CA -0.881 61.061 62.300 -0.596 0.000 0.945 135 V CB 1.588 32.791 31.823 -1.034 0.000 0.993 135 V HN 0.684 nan 8.190 nan 0.000 0.464 136 L N 5.984 126.931 121.223 -0.461 0.000 2.356 136 L HA 0.687 5.026 4.340 -0.002 0.000 0.277 136 L C -1.080 175.558 176.870 -0.386 0.000 0.996 136 L CA 0.034 54.684 54.840 -0.316 0.000 0.822 136 L CB 1.355 43.296 42.059 -0.196 0.000 1.256 136 L HN 0.552 nan 8.230 nan 0.000 0.413 137 L N 4.432 125.493 121.223 -0.271 0.000 2.376 137 L HA 0.653 4.991 4.340 -0.002 0.000 0.275 137 L C -0.408 176.595 176.870 0.221 0.000 0.987 137 L CA -0.422 54.311 54.840 -0.178 0.000 0.828 137 L CB 1.928 43.706 42.059 -0.469 0.000 1.249 137 L HN 0.695 nan 8.230 nan 0.000 0.409 138 S N 2.766 118.671 115.700 0.343 0.000 2.557 138 S HA 0.551 5.020 4.470 -0.002 0.000 0.291 138 S C -1.242 173.580 174.600 0.370 0.000 1.116 138 S CA -0.482 57.934 58.200 0.360 0.000 0.992 138 S CB 1.811 65.208 63.200 0.329 0.000 1.028 138 S HN 0.713 nan 8.310 nan 0.000 0.484 139 E N 2.681 123.000 120.200 0.199 0.000 2.308 139 E HA 0.339 4.688 4.350 -0.002 0.000 0.275 139 E C -1.469 175.071 176.600 -0.101 0.000 0.890 139 E CA -0.655 55.808 56.400 0.106 0.000 0.754 139 E CB 1.461 31.316 29.700 0.259 0.000 1.207 139 E HN 0.466 nan 8.360 nan 0.000 0.426 140 Q N 3.219 122.949 119.800 -0.117 0.000 2.369 140 Q HA 0.156 4.495 4.340 -0.002 0.000 0.247 140 Q C 0.359 176.228 176.000 -0.219 0.000 1.083 140 Q CA 0.020 55.715 55.803 -0.180 0.000 0.905 140 Q CB 1.074 29.698 28.738 -0.190 0.000 1.305 140 Q HN 0.519 nan 8.270 nan 0.000 0.465 141 V N 0.527 120.196 119.914 -0.407 0.000 3.541 141 V HA 0.301 4.420 4.120 -0.002 0.000 0.267 141 V C 0.464 176.311 176.094 -0.411 0.000 1.213 141 V CA 0.497 62.434 62.300 -0.605 0.000 1.149 141 V CB 0.102 30.998 31.823 -1.544 0.000 0.822 141 V HN 0.468 nan 8.190 nan 0.000 0.462 142 S N -1.531 114.027 115.700 -0.236 0.000 2.535 142 S HA 0.549 5.018 4.470 -0.002 0.000 0.272 142 S C -0.208 174.403 174.600 0.018 0.000 1.149 142 S CA -0.116 58.059 58.200 -0.042 0.000 0.888 142 S CB 1.821 65.031 63.200 0.017 0.000 1.110 142 S HN 0.562 nan 8.310 nan 0.000 0.463 143 H N 2.257 121.321 119.070 -0.010 0.000 2.695 143 H HA 0.392 4.947 4.556 -0.002 0.000 0.267 143 H C 0.150 175.529 175.328 0.085 0.000 0.973 143 H CA 0.800 56.860 56.048 0.019 0.000 1.223 143 H CB 0.338 30.112 29.762 0.020 0.000 1.442 143 H HN 0.636 nan 8.280 nan 0.000 0.478 144 H N 2.021 121.086 119.070 -0.008 0.000 2.675 144 H HA 0.326 4.881 4.556 -0.002 0.000 0.258 144 H C -2.422 172.899 175.328 -0.011 0.000 1.271 144 H CA -2.073 53.945 56.048 -0.049 0.000 1.462 144 H CB 0.545 30.324 29.762 0.027 0.000 1.467 144 H HN 0.293 nan 8.280 nan 0.000 0.501 145 P HA 0.335 nan 4.420 nan 0.000 0.281 145 P C -2.919 174.308 177.300 -0.123 0.000 1.281 145 P CA -2.143 60.823 63.100 -0.223 0.000 0.811 145 P CB 1.115 32.681 31.700 -0.223 0.000 1.154 146 P HA 0.157 nan 4.420 nan 0.000 0.271 146 P C -0.856 176.408 177.300 -0.059 0.000 1.226 146 P CA 0.304 63.343 63.100 -0.102 0.000 0.765 146 P CB 0.444 32.075 31.700 -0.115 0.000 0.835 147 V N 3.784 123.656 119.914 -0.070 0.000 2.668 147 V HA 0.367 4.486 4.120 -0.002 0.000 0.304 147 V C -0.205 175.803 176.094 -0.143 0.000 1.071 147 V CA -0.414 61.850 62.300 -0.060 0.000 0.894 147 V CB 2.411 34.182 31.823 -0.087 0.000 1.008 147 V HN 0.370 nan 8.190 nan 0.000 0.425 148 T N 3.951 118.475 114.554 -0.050 0.000 2.797 148 T HA 0.789 5.138 4.350 -0.002 0.000 0.279 148 T C -0.009 174.659 174.700 -0.053 0.000 0.991 148 T CA -0.250 61.818 62.100 -0.053 0.000 0.979 148 T CB 1.720 70.625 68.868 0.063 0.000 0.943 148 T HN 0.988 nan 8.240 nan 0.000 0.444 149 A N 3.211 125.827 122.820 -0.340 0.000 2.337 149 A HA 0.998 5.317 4.320 -0.002 0.000 0.331 149 A C -0.915 176.287 177.584 -0.638 0.000 1.137 149 A CA -0.822 50.786 52.037 -0.715 0.000 0.807 149 A CB 0.663 18.875 19.000 -1.313 0.000 1.250 149 A HN 0.843 nan 8.150 nan 0.000 0.468 150 F N -1.105 118.608 119.950 -0.395 0.000 2.713 150 F HA 0.826 5.352 4.527 -0.002 0.000 0.311 150 F C -0.500 175.384 175.800 0.139 0.000 1.141 150 F CA -0.792 57.193 58.000 -0.025 0.000 0.939 150 F CB 1.357 40.356 39.000 -0.003 0.000 1.325 150 F HN 0.585 nan 8.300 nan 0.000 0.453 151 S N 1.200 117.059 115.700 0.265 0.000 2.546 151 S HA 0.804 5.273 4.470 -0.002 0.000 0.272 151 S C -1.704 172.906 174.600 0.018 0.000 1.140 151 S CA -0.529 57.661 58.200 -0.017 0.000 0.920 151 S CB 1.162 63.887 63.200 -0.791 0.000 1.083 151 S HN 0.699 nan 8.310 nan 0.000 0.476 152 I N 5.399 126.026 120.570 0.096 0.000 2.447 152 I HA 0.546 4.714 4.170 -0.002 0.000 0.287 152 I C -1.217 174.992 176.117 0.153 0.000 1.023 152 I CA -0.748 60.538 61.300 -0.023 0.000 1.083 152 I CB 1.383 39.329 38.000 -0.090 0.000 1.245 152 I HN 0.651 nan 8.210 nan 0.000 0.434 153 F N 4.062 124.035 119.950 0.039 0.000 2.588 153 F HA 0.553 5.079 4.527 -0.002 0.000 0.310 153 F C -0.805 175.075 175.800 0.133 0.000 1.082 153 F CA -0.895 57.169 58.000 0.105 0.000 0.929 153 F CB 1.375 40.403 39.000 0.046 0.000 1.254 153 F HN 0.273 nan 8.300 nan 0.000 0.455 154 N N 2.434 121.314 118.700 0.300 0.000 2.569 154 N HA 0.163 4.902 4.740 -0.002 0.000 0.254 154 N C -0.455 175.164 175.510 0.182 0.000 1.004 154 N CA -0.232 52.936 53.050 0.196 0.000 0.904 154 N CB 1.056 39.620 38.487 0.127 0.000 1.165 154 N HN 0.778 nan 8.380 nan 0.000 0.513 155 D N 2.341 122.884 120.400 0.239 0.000 2.144 155 D HA -0.161 4.478 4.640 -0.002 0.000 0.199 155 D C 1.594 177.960 176.300 0.111 0.000 0.984 155 D CA 1.120 55.230 54.000 0.182 0.000 0.834 155 D CB 0.393 41.318 40.800 0.209 0.000 0.955 155 D HN 0.605 nan 8.370 nan 0.000 0.465 156 K N 0.371 120.840 120.400 0.115 0.000 2.063 156 K HA -0.092 4.227 4.320 -0.002 0.000 0.208 156 K C 1.049 177.684 176.600 0.058 0.000 1.048 156 K CA 1.109 57.455 56.287 0.099 0.000 0.928 156 K CB 0.161 32.743 32.500 0.136 0.000 0.713 156 K HN 0.028 nan 8.250 nan 0.000 0.442 157 N N 0.671 119.376 118.700 0.007 0.000 2.230 157 N HA 0.030 4.769 4.740 -0.002 0.000 0.202 157 N C -0.795 174.634 175.510 -0.136 0.000 1.119 157 N CA 0.159 53.149 53.050 -0.101 0.000 0.851 157 N CB 0.787 39.119 38.487 -0.258 0.000 0.990 157 N HN 0.127 nan 8.380 nan 0.000 0.497 158 K N 0.226 120.591 120.400 -0.060 0.000 3.150 158 K HA -0.121 4.198 4.320 -0.002 0.000 0.267 158 K C -1.018 175.514 176.600 -0.114 0.000 1.028 158 K CA 0.222 56.476 56.287 -0.056 0.000 0.753 158 K CB -1.535 30.932 32.500 -0.055 0.000 1.288 158 K HN -0.046 nan 8.250 nan 0.000 0.473 159 V N 1.662 121.490 119.914 -0.143 0.000 2.378 159 V HA 0.325 4.443 4.120 -0.002 0.000 0.288 159 V C 0.070 176.107 176.094 -0.095 0.000 1.016 159 V CA -0.413 61.722 62.300 -0.274 0.000 0.840 159 V CB 1.417 32.888 31.823 -0.586 0.000 0.994 159 V HN 0.288 nan 8.190 nan 0.000 0.431 160 K N 5.465 125.840 120.400 -0.042 0.000 2.464 160 K HA 0.863 5.182 4.320 -0.002 0.000 0.253 160 K C -1.567 175.104 176.600 0.118 0.000 0.933 160 K CA -0.844 55.525 56.287 0.137 0.000 0.801 160 K CB 3.182 35.772 32.500 0.150 0.000 1.271 160 K HN 0.546 nan 8.250 nan 0.000 0.430 161 L N 1.951 123.304 121.223 0.216 0.000 2.401 161 L HA 0.454 4.793 4.340 -0.002 0.000 0.266 161 L C -1.649 175.297 176.870 0.127 0.000 0.991 161 L CA -0.275 54.666 54.840 0.168 0.000 0.818 161 L CB 2.201 44.417 42.059 0.263 0.000 1.321 161 L HN 1.008 nan 8.230 nan 0.000 0.413 162 Q N 3.626 123.461 119.800 0.060 0.000 2.418 162 Q HA 0.899 5.238 4.340 -0.002 0.000 0.282 162 Q C -1.244 174.627 176.000 -0.215 0.000 1.044 162 Q CA -0.619 55.177 55.803 -0.013 0.000 0.813 162 Q CB 2.629 31.441 28.738 0.123 0.000 1.428 162 Q HN 0.883 nan 8.270 nan 0.000 0.402 163 G N 0.563 108.977 108.800 -0.644 0.000 2.430 163 G HA2 0.498 4.457 3.960 -0.002 0.000 0.300 163 G HA3 0.498 4.457 3.960 -0.002 0.000 0.300 163 G C -2.181 172.002 174.900 -1.195 0.000 1.330 163 G CA -0.190 44.419 45.100 -0.819 0.000 0.813 163 G HN 1.013 nan 8.290 nan 0.000 0.487 164 Y N -0.953 118.882 120.300 -0.776 0.000 2.638 164 Y HA 0.831 5.380 4.550 -0.002 0.000 0.335 164 Y C -1.198 174.710 175.900 0.014 0.000 1.155 164 Y CA -1.387 56.459 58.100 -0.423 0.000 1.046 164 Y CB 1.979 40.300 38.460 -0.232 0.000 1.303 164 Y HN 0.713 nan 8.280 nan 0.000 0.460 165 N N 1.795 120.633 118.700 0.229 0.000 2.264 165 N HA 0.377 5.115 4.740 -0.002 0.000 0.288 165 N C -2.212 173.432 175.510 0.223 0.000 1.094 165 N CA -0.339 52.834 53.050 0.204 0.000 0.817 165 N CB 2.927 41.607 38.487 0.322 0.000 1.604 165 N HN 0.957 nan 8.380 nan 0.000 0.473 166 Q N 2.971 122.901 119.800 0.216 0.000 2.435 166 Q HA 0.533 4.872 4.340 -0.002 0.000 0.282 166 Q C -1.442 174.683 176.000 0.209 0.000 1.020 166 Q CA -0.742 55.164 55.803 0.172 0.000 0.820 166 Q CB 2.163 31.005 28.738 0.173 0.000 1.436 166 Q HN 0.694 nan 8.270 nan 0.000 0.395 167 I N -1.544 119.097 120.570 0.118 0.000 3.042 167 I HA 0.672 4.841 4.170 -0.002 0.000 0.310 167 I C -1.568 174.598 176.117 0.082 0.000 1.117 167 I CA -1.050 60.356 61.300 0.177 0.000 1.003 167 I CB 2.587 40.650 38.000 0.105 0.000 1.228 167 I HN 0.435 nan 8.210 nan 0.000 0.443 168 K N 3.039 123.540 120.400 0.169 0.000 2.507 168 K HA 0.779 5.098 4.320 -0.002 0.000 0.252 168 K C -1.247 175.419 176.600 0.110 0.000 0.943 168 K CA -0.651 55.695 56.287 0.100 0.000 0.808 168 K CB 2.288 34.871 32.500 0.139 0.000 1.142 168 K HN 0.839 nan 8.250 nan 0.000 0.426 169 A N 1.598 124.464 122.820 0.077 0.000 2.374 169 A HA 0.814 5.133 4.320 -0.002 0.000 0.317 169 A C -0.733 176.895 177.584 0.074 0.000 1.094 169 A CA -0.644 51.398 52.037 0.009 0.000 0.765 169 A CB 1.402 20.348 19.000 -0.091 0.000 1.268 169 A HN 0.682 nan 8.150 nan 0.000 0.438 170 S N 0.058 115.715 115.700 -0.072 0.000 2.570 170 S HA 0.817 5.286 4.470 -0.002 0.000 0.270 170 S C -1.164 173.305 174.600 -0.218 0.000 1.149 170 S CA -0.613 57.610 58.200 0.039 0.000 0.837 170 S CB 0.812 64.092 63.200 0.135 0.000 1.124 170 S HN 0.494 nan 8.310 nan 0.000 0.465 171 F N 1.838 121.780 119.950 -0.013 0.000 2.422 171 F HA 0.598 5.124 4.527 -0.002 0.000 0.333 171 F C 1.408 177.200 175.800 -0.014 0.000 1.095 171 F CA -0.321 57.636 58.000 -0.072 0.000 1.038 171 F CB 2.073 40.975 39.000 -0.164 0.000 1.156 171 F HN 0.866 nan 8.300 nan 0.000 0.483 172 T N -1.266 113.385 114.554 0.162 0.000 2.810 172 T HA 0.273 4.622 4.350 -0.002 0.000 0.277 172 T C 0.987 175.743 174.700 0.093 0.000 0.973 172 T CA -0.786 61.372 62.100 0.097 0.000 0.949 172 T CB 0.940 69.840 68.868 0.053 0.000 1.075 172 T HN 0.629 nan 8.240 nan 0.000 0.537 173 K N 0.381 120.814 120.400 0.056 0.000 2.283 173 K HA -0.037 4.282 4.320 -0.002 0.000 0.202 173 K C 2.257 178.875 176.600 0.030 0.000 1.048 173 K CA 1.239 57.547 56.287 0.035 0.000 0.948 173 K CB -0.168 32.347 32.500 0.025 0.000 0.742 173 K HN 0.725 nan 8.250 nan 0.000 0.458 174 S N 0.708 116.433 115.700 0.041 0.000 2.631 174 S HA 0.119 4.588 4.470 -0.002 0.000 0.217 174 S C 0.803 175.441 174.600 0.064 0.000 0.958 174 S CA -0.127 58.099 58.200 0.044 0.000 0.920 174 S CB -0.500 62.724 63.200 0.040 0.000 0.776 174 S HN 0.358 nan 8.310 nan 0.000 0.517 175 L N -1.314 119.956 121.223 0.078 0.000 4.406 175 L HA -0.144 4.195 4.340 -0.002 0.000 0.406 175 L C 0.102 177.096 176.870 0.206 0.000 1.133 175 L CA 0.273 55.186 54.840 0.123 0.000 0.974 175 L CB -2.104 39.995 42.059 0.067 0.000 2.152 175 L HN 0.503 nan 8.230 nan 0.000 0.736 176 M N 1.286 120.975 119.600 0.147 0.000 2.185 176 M HA 0.501 4.980 4.480 -0.002 0.000 0.357 176 M C -0.325 175.995 176.300 0.034 0.000 1.260 176 M CA -0.059 55.297 55.300 0.092 0.000 1.124 176 M CB 1.184 33.806 32.600 0.037 0.000 1.600 176 M HN 0.153 nan 8.290 nan 0.000 0.467 177 L N 5.757 126.932 121.223 -0.080 0.000 2.255 177 L HA 0.466 4.804 4.340 -0.002 0.000 0.289 177 L C -0.706 176.040 176.870 -0.206 0.000 1.046 177 L CA 0.459 55.052 54.840 -0.411 0.000 0.816 177 L CB 0.575 42.322 42.059 -0.521 0.000 1.197 177 L HN 0.791 nan 8.230 nan 0.000 0.427 178 T N 4.633 119.077 114.554 -0.183 0.000 2.794 178 T HA 0.484 4.833 4.350 -0.002 0.000 0.296 178 T C -0.343 174.315 174.700 -0.070 0.000 0.949 178 T CA -0.233 61.830 62.100 -0.062 0.000 1.101 178 T CB 0.882 69.734 68.868 -0.027 0.000 0.905 178 T HN 0.352 nan 8.240 nan 0.000 0.516 179 V N 5.023 124.922 119.914 -0.026 0.000 2.483 179 V HA 0.399 4.518 4.120 -0.002 0.000 0.297 179 V C -0.135 175.975 176.094 0.026 0.000 1.027 179 V CA -0.942 61.352 62.300 -0.010 0.000 0.855 179 V CB 1.731 33.535 31.823 -0.033 0.000 0.995 179 V HN 0.746 nan 8.190 nan 0.000 0.424 180 K N 4.275 124.727 120.400 0.088 0.000 2.265 180 K HA 0.537 4.856 4.320 -0.002 0.000 0.267 180 K C -0.531 176.159 176.600 0.150 0.000 0.994 180 K CA -0.554 55.779 56.287 0.077 0.000 0.860 180 K CB 1.955 34.523 32.500 0.113 0.000 1.099 180 K HN 0.644 nan 8.250 nan 0.000 0.448 181 Q N 2.052 121.878 119.800 0.044 0.000 2.259 181 Q HA 0.376 4.715 4.340 -0.002 0.000 0.246 181 Q C -0.806 175.205 176.000 0.018 0.000 0.920 181 Q CA -0.301 55.580 55.803 0.131 0.000 0.895 181 Q CB 0.900 29.697 28.738 0.098 0.000 1.220 181 Q HN 0.343 nan 8.270 nan 0.000 0.439 182 F N -0.338 119.652 119.950 0.067 0.000 2.577 182 F HA 0.696 5.222 4.527 -0.002 0.000 0.318 182 F C 0.678 176.449 175.800 -0.048 0.000 1.065 182 F CA 0.071 58.112 58.000 0.069 0.000 0.929 182 F CB 2.284 41.355 39.000 0.119 0.000 1.237 182 F HN 0.745 nan 8.300 nan 0.000 0.468 183 G N 1.311 110.113 108.800 0.004 0.000 2.498 183 G HA2 0.297 4.256 3.960 -0.002 0.000 0.651 183 G HA3 0.297 4.256 3.960 -0.002 0.000 0.651 183 G C -1.759 172.930 174.900 -0.352 0.000 1.284 183 G CA -0.595 44.107 45.100 -0.662 0.000 0.950 183 G HN 1.418 nan 8.290 nan 0.000 0.511 184 H N -2.756 116.034 119.070 -0.466 0.000 2.967 184 H HA 0.810 5.365 4.556 -0.002 0.000 0.318 184 H C -1.328 173.889 175.328 -0.185 0.000 1.375 184 H CA -0.131 55.809 56.048 -0.179 0.000 1.132 184 H CB 1.356 31.042 29.762 -0.128 0.000 1.848 184 H HN 0.847 nan 8.280 nan 0.000 0.524 185 T N 1.920 116.519 114.554 0.076 0.000 2.886 185 T HA 0.468 4.817 4.350 -0.002 0.000 0.292 185 T C -0.132 174.626 174.700 0.096 0.000 1.012 185 T CA -0.692 61.378 62.100 -0.051 0.000 0.982 185 T CB 1.479 70.145 68.868 -0.338 0.000 1.018 185 T HN 0.405 nan 8.240 nan 0.000 0.451 186 M N 3.213 122.865 119.600 0.087 0.000 2.311 186 M HA 0.566 5.045 4.480 -0.002 0.000 0.325 186 M C -1.326 175.040 176.300 0.109 0.000 1.061 186 M CA -0.988 54.392 55.300 0.134 0.000 0.957 186 M CB 2.029 34.715 32.600 0.144 0.000 1.646 186 M HN 0.336 nan 8.290 nan 0.000 0.434 187 L N 3.406 124.708 121.223 0.131 0.000 2.325 187 L HA 0.530 4.869 4.340 -0.002 0.000 0.281 187 L C -1.574 175.338 176.870 0.069 0.000 1.004 187 L CA 0.063 54.931 54.840 0.047 0.000 0.823 187 L CB 1.460 43.482 42.059 -0.061 0.000 1.236 187 L HN 0.574 nan 8.230 nan 0.000 0.415 188 D N 6.011 126.412 120.400 0.002 0.000 2.256 188 D HA 0.477 5.116 4.640 -0.002 0.000 0.240 188 D C -0.639 175.613 176.300 -0.081 0.000 1.062 188 D CA -0.079 53.924 54.000 0.004 0.000 0.832 188 D CB 1.549 42.353 40.800 0.007 0.000 1.135 188 D HN 0.298 nan 8.370 nan 0.000 0.484 189 I N 3.790 124.331 120.570 -0.049 0.000 2.388 189 I HA 0.220 4.389 4.170 -0.002 0.000 0.281 189 I C 0.892 176.958 176.117 -0.084 0.000 1.046 189 I CA -0.371 60.849 61.300 -0.133 0.000 1.187 189 I CB 0.047 37.977 38.000 -0.117 0.000 1.351 189 I HN 0.582 nan 8.210 nan 0.000 0.472 190 K N 3.047 123.387 120.400 -0.099 0.000 1.751 190 K HA -0.249 4.070 4.320 -0.002 0.000 0.134 190 K C 0.191 176.766 176.600 -0.043 0.000 1.167 190 K CA 1.932 58.178 56.287 -0.068 0.000 0.330 190 K CB -0.545 31.912 32.500 -0.070 0.000 0.663 190 K HN 0.523 nan 8.250 nan 0.000 0.817 191 D N 1.686 122.063 120.400 -0.037 0.000 2.340 191 D HA 0.038 4.677 4.640 -0.002 0.000 0.217 191 D C -0.078 176.198 176.300 -0.039 0.000 1.081 191 D CA 0.397 54.377 54.000 -0.033 0.000 0.842 191 D CB 0.241 41.022 40.800 -0.032 0.000 0.934 191 D HN 0.243 nan 8.370 nan 0.000 0.511 192 E N 0.865 121.046 120.200 -0.032 0.000 2.191 192 E HA 0.311 4.660 4.350 -0.002 0.000 0.278 192 E C -0.582 175.999 176.600 -0.032 0.000 0.972 192 E CA -0.438 55.933 56.400 -0.050 0.000 0.804 192 E CB 1.092 30.792 29.700 -0.000 0.000 1.110 192 E HN -0.052 nan 8.360 nan 0.000 0.394 193 S N 2.631 118.240 115.700 -0.152 0.000 2.566 193 S HA 0.593 5.062 4.470 -0.002 0.000 0.298 193 S C -1.249 173.164 174.600 -0.312 0.000 1.083 193 S CA -0.757 57.392 58.200 -0.086 0.000 0.978 193 S CB 0.879 64.050 63.200 -0.048 0.000 1.073 193 S HN 0.420 nan 8.310 nan 0.000 0.491 194 Y N 0.287 120.588 120.300 0.001 0.000 2.421 194 Y HA 0.636 5.185 4.550 -0.002 0.000 0.339 194 Y C -0.810 175.128 175.900 0.063 0.000 0.996 194 Y CA -1.054 57.065 58.100 0.032 0.000 1.046 194 Y CB 1.850 40.340 38.460 0.050 0.000 1.226 194 Y HN 0.760 nan 8.280 nan 0.000 0.445 195 L N 4.241 125.568 121.223 0.173 0.000 2.305 195 L HA 0.833 5.172 4.340 -0.002 0.000 0.284 195 L C -1.425 175.549 176.870 0.173 0.000 1.013 195 L CA -0.627 54.307 54.840 0.158 0.000 0.819 195 L CB 1.109 43.218 42.059 0.083 0.000 1.227 195 L HN 0.430 nan 8.230 nan 0.000 0.417 196 V N 3.385 123.416 119.914 0.195 0.000 2.495 196 V HA 0.646 4.765 4.120 -0.002 0.000 0.298 196 V C -0.016 176.197 176.094 0.199 0.000 1.031 196 V CA -0.367 62.025 62.300 0.153 0.000 0.871 196 V CB 1.967 33.919 31.823 0.215 0.000 0.988 196 V HN 0.865 nan 8.190 nan 0.000 0.432 197 T N 3.162 117.811 114.554 0.159 0.000 2.792 197 T HA 0.642 4.991 4.350 -0.002 0.000 0.280 197 T C -2.857 171.961 174.700 0.197 0.000 0.990 197 T CA -2.387 59.837 62.100 0.206 0.000 0.960 197 T CB 1.885 70.891 68.868 0.231 0.000 0.939 197 T HN 0.375 nan 8.240 nan 0.000 0.439 198 P HA 0.336 nan 4.420 nan 0.000 0.272 198 P C -2.450 174.926 177.300 0.126 0.000 1.223 198 P CA -1.368 61.884 63.100 0.254 0.000 0.784 198 P CB 0.078 31.946 31.700 0.280 0.000 0.923 199 P HA 0.369 nan 4.420 nan 0.000 0.283 199 P C -2.724 174.509 177.300 -0.112 0.000 1.271 199 P CA -2.461 60.621 63.100 -0.029 0.000 0.841 199 P CB 0.353 31.997 31.700 -0.094 0.000 1.122 200 P HA 0.337 nan 4.420 nan 0.000 0.276 200 P C -0.778 176.424 177.300 -0.164 0.000 1.261 200 P CA -0.098 62.950 63.100 -0.087 0.000 0.800 200 P CB 0.690 32.367 31.700 -0.037 0.000 1.066 201 L N -2.680 118.464 121.223 -0.131 0.000 2.892 201 L HA 0.673 5.012 4.340 -0.002 0.000 0.269 201 L C -1.026 175.808 176.870 -0.060 0.000 1.058 201 L CA -0.813 53.903 54.840 -0.206 0.000 0.923 201 L CB 1.553 43.378 42.059 -0.390 0.000 1.518 201 L HN 0.542 nan 8.230 nan 0.000 0.402 202 H N -0.635 118.342 119.070 -0.155 0.000 2.895 202 H HA 0.738 5.292 4.556 -0.002 0.000 0.373 202 H C -1.629 173.608 175.328 -0.151 0.000 1.174 202 H CA -1.009 54.963 56.048 -0.127 0.000 1.144 202 H CB 2.011 31.727 29.762 -0.077 0.000 1.793 202 H HN 0.558 nan 8.280 nan 0.000 0.551 203 I N 2.604 123.136 120.570 -0.063 0.000 2.330 203 I HA 0.138 4.307 4.170 -0.002 0.000 0.289 203 I C 0.441 176.464 176.117 -0.156 0.000 1.001 203 I CA -0.171 61.039 61.300 -0.150 0.000 1.193 203 I CB 1.257 39.210 38.000 -0.078 0.000 1.345 203 I HN 0.591 nan 8.210 nan 0.000 0.461 204 E N 3.752 123.689 120.200 -0.438 0.000 2.285 204 E HA 0.772 5.120 4.350 -0.002 0.000 0.254 204 E C 0.612 176.949 176.600 -0.438 0.000 1.011 204 E CA -0.959 55.206 56.400 -0.391 0.000 0.873 204 E CB 0.940 30.415 29.700 -0.375 0.000 1.229 204 E HN 0.670 nan 8.360 nan 0.000 0.422 205 G N 0.097 108.834 108.800 -0.104 0.000 2.143 205 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.249 205 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.249 205 G C 0.623 175.645 174.900 0.204 0.000 0.981 205 G CA 0.248 45.421 45.100 0.121 0.000 0.665 205 G HN 0.429 nan 8.290 nan 0.000 0.528 206 I N -0.151 120.563 120.570 0.240 0.000 2.353 206 I HA -0.030 4.139 4.170 -0.002 0.000 0.248 206 I C 2.701 179.172 176.117 0.589 0.000 1.119 206 I CA 1.620 63.192 61.300 0.453 0.000 1.417 206 I CB -0.954 37.284 38.000 0.396 0.000 1.078 206 I HN 0.347 nan 8.210 nan 0.000 0.421 207 L N 1.439 122.891 121.223 0.382 0.000 2.042 207 L HA -0.144 4.195 4.340 -0.002 0.000 0.210 207 L C 2.186 179.296 176.870 0.401 0.000 1.076 207 L CA 1.767 56.837 54.840 0.384 0.000 0.749 207 L CB -0.507 41.684 42.059 0.221 0.000 0.893 207 L HN 0.195 nan 8.230 nan 0.000 0.432 208 V N -2.655 117.408 119.914 0.249 0.000 3.646 208 V HA 0.466 4.584 4.120 -0.002 0.000 0.277 208 V C 1.382 177.454 176.094 -0.036 0.000 1.274 208 V CA 0.167 62.537 62.300 0.117 0.000 1.164 208 V CB -1.442 30.439 31.823 0.096 0.000 0.926 208 V HN 0.667 nan 8.190 nan 0.000 0.442 209 A N -0.490 122.270 122.820 -0.100 0.000 2.872 209 A HA -0.196 4.123 4.320 -0.002 0.000 0.273 209 A C 0.758 178.229 177.584 -0.188 0.000 1.442 209 A CA 1.047 52.718 52.037 -0.610 0.000 0.801 209 A CB -2.149 16.142 19.000 -1.180 0.000 1.031 209 A HN 1.523 nan 8.150 nan 0.000 0.582 210 S N -0.219 115.497 115.700 0.027 0.000 2.317 210 S HA 0.558 5.027 4.470 -0.002 0.000 0.144 210 S C -2.734 172.000 174.600 0.222 0.000 1.660 210 S CA -0.829 57.434 58.200 0.105 0.000 1.273 210 S CB 0.420 63.673 63.200 0.087 0.000 1.330 210 S HN 0.294 nan 8.310 nan 0.000 0.395 211 P HA 0.453 nan 4.420 nan 0.000 0.271 211 P C -0.807 176.645 177.300 0.253 0.000 1.218 211 P CA -0.131 63.071 63.100 0.171 0.000 0.780 211 P CB 0.226 32.023 31.700 0.162 0.000 0.901 212 F N -0.931 119.062 119.950 0.072 0.000 2.678 212 F HA 0.557 5.083 4.527 -0.002 0.000 0.308 212 F C -1.639 174.172 175.800 0.020 0.000 1.118 212 F CA -1.482 56.544 58.000 0.044 0.000 0.959 212 F CB 0.442 39.459 39.000 0.028 0.000 1.305 212 F HN -0.043 nan 8.300 nan 0.000 0.443 213 V N 1.886 121.910 119.914 0.184 0.000 2.546 213 V HA 0.506 4.625 4.120 -0.002 0.000 0.284 213 V C -0.591 175.525 176.094 0.036 0.000 1.050 213 V CA 0.006 62.315 62.300 0.014 0.000 0.981 213 V CB 1.231 33.084 31.823 0.050 0.000 0.990 213 V HN 0.748 nan 8.190 nan 0.000 0.474 214 E N 3.917 123.955 120.200 -0.270 0.000 2.244 214 E HA 0.483 4.832 4.350 -0.002 0.000 0.260 214 E C -1.041 175.249 176.600 -0.516 0.000 0.884 214 E CA -0.418 55.803 56.400 -0.298 0.000 0.777 214 E CB 1.201 30.659 29.700 -0.405 0.000 1.197 214 E HN 0.554 nan 8.360 nan 0.000 0.416 215 L N 3.722 124.738 121.223 -0.346 0.000 2.436 215 L HA 0.474 4.813 4.340 -0.002 0.000 0.265 215 L C 0.878 177.594 176.870 -0.257 0.000 1.168 215 L CA -0.130 54.404 54.840 -0.510 0.000 0.815 215 L CB 0.655 42.136 42.059 -0.963 0.000 1.109 215 L HN 0.661 nan 8.230 nan 0.000 0.462 216 E N 0.349 120.437 120.200 -0.188 0.000 2.442 216 E HA 0.665 5.013 4.350 -0.002 0.000 0.271 216 E C 0.042 176.687 176.600 0.075 0.000 1.002 216 E CA -0.490 55.884 56.400 -0.044 0.000 0.864 216 E CB 1.321 30.965 29.700 -0.092 0.000 1.573 216 E HN 0.657 nan 8.360 nan 0.000 0.456 217 G N 0.644 109.491 108.800 0.077 0.000 2.564 217 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.273 217 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.273 217 G C -0.772 174.188 174.900 0.100 0.000 1.242 217 G CA 0.499 45.642 45.100 0.072 0.000 0.951 217 G HN 0.652 nan 8.290 nan 0.000 0.564 218 K N -0.884 119.526 120.400 0.017 0.000 2.480 218 K HA 0.732 5.050 4.320 -0.002 0.000 0.258 218 K C -0.906 175.602 176.600 -0.153 0.000 0.990 218 K CA -0.631 55.585 56.287 -0.118 0.000 0.857 218 K CB 2.267 34.565 32.500 -0.335 0.000 1.384 218 K HN 0.505 nan 8.250 nan 0.000 0.446 219 S N 0.305 115.875 115.700 -0.216 0.000 2.542 219 S HA 0.581 5.050 4.470 -0.002 0.000 0.293 219 S C -1.589 172.768 174.600 -0.405 0.000 1.089 219 S CA -0.678 57.422 58.200 -0.166 0.000 0.961 219 S CB 0.665 63.956 63.200 0.152 0.000 1.062 219 S HN 0.412 nan 8.310 nan 0.000 0.483 220 Y N 0.914 121.189 120.300 -0.041 0.000 2.524 220 Y HA 0.654 5.203 4.550 -0.002 0.000 0.344 220 Y C -0.132 175.715 175.900 -0.087 0.000 1.012 220 Y CA -0.951 57.123 58.100 -0.043 0.000 1.068 220 Y CB 1.387 39.840 38.460 -0.010 0.000 1.249 220 Y HN 0.411 nan 8.280 nan 0.000 0.468 221 I N 2.726 123.383 120.570 0.145 0.000 2.521 221 I HA 0.197 4.366 4.170 -0.002 0.000 0.277 221 I C -1.136 175.081 176.117 0.167 0.000 1.054 221 I CA -0.624 60.751 61.300 0.124 0.000 1.117 221 I CB 1.576 39.638 38.000 0.102 0.000 1.217 221 I HN 0.475 nan 8.210 nan 0.000 0.469 222 Q N 4.607 124.478 119.800 0.119 0.000 2.314 222 Q HA 0.457 4.796 4.340 -0.002 0.000 0.259 222 Q C -0.662 175.311 176.000 -0.045 0.000 0.951 222 Q CA -0.018 55.803 55.803 0.030 0.000 0.909 222 Q CB 1.858 30.572 28.738 -0.041 0.000 1.236 222 Q HN 0.602 nan 8.270 nan 0.000 0.444 223 S N 1.692 117.308 115.700 -0.141 0.000 2.651 223 S HA 0.373 4.842 4.470 -0.002 0.000 0.291 223 S C 0.687 175.096 174.600 -0.318 0.000 1.141 223 S CA -0.010 57.917 58.200 -0.455 0.000 1.027 223 S CB 0.848 63.683 63.200 -0.609 0.000 1.043 223 S HN 0.796 nan 8.310 nan 0.000 0.530 224 S N 1.380 116.859 115.700 -0.370 0.000 2.507 224 S HA -0.091 4.378 4.470 -0.002 0.000 0.235 224 S C 1.561 176.055 174.600 -0.176 0.000 0.988 224 S CA 1.223 59.290 58.200 -0.221 0.000 0.944 224 S CB -0.998 62.086 63.200 -0.193 0.000 0.762 224 S HN 0.898 nan 8.310 nan 0.000 0.526 225 T N -2.879 111.554 114.554 -0.202 0.000 3.113 225 T HA 0.474 4.823 4.350 -0.002 0.000 0.256 225 T C 1.704 176.355 174.700 -0.083 0.000 1.131 225 T CA 0.782 62.808 62.100 -0.123 0.000 1.074 225 T CB -0.318 68.488 68.868 -0.103 0.000 0.944 225 T HN 0.993 nan 8.240 nan 0.000 0.516 226 G N 1.274 110.019 108.800 -0.092 0.000 2.284 226 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.230 226 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.230 226 G C 0.039 174.926 174.900 -0.021 0.000 1.021 226 G CA -0.089 44.978 45.100 -0.056 0.000 0.619 226 G HN 0.614 nan 8.290 nan 0.000 0.510 227 L N 0.828 122.049 121.223 -0.004 0.000 2.506 227 L HA 0.516 4.855 4.340 -0.002 0.000 0.281 227 L C 0.369 177.284 176.870 0.076 0.000 1.228 227 L CA -0.160 54.715 54.840 0.058 0.000 0.850 227 L CB 0.856 42.965 42.059 0.083 0.000 1.110 227 L HN 0.380 nan 8.230 nan 0.000 0.496 228 L N 3.734 125.041 121.223 0.139 0.000 2.436 228 L HA 0.486 4.825 4.340 -0.002 0.000 0.268 228 L C -1.051 175.962 176.870 0.239 0.000 0.974 228 L CA -0.170 54.770 54.840 0.166 0.000 0.826 228 L CB 1.795 43.933 42.059 0.132 0.000 1.291 228 L HN 0.686 nan 8.230 nan 0.000 0.406 229 C N 5.126 124.554 119.300 0.213 0.000 2.351 229 C HA 0.860 5.319 4.460 -0.002 0.000 0.326 229 C C -0.624 174.489 174.990 0.205 0.000 1.272 229 C CA -0.408 58.722 59.018 0.188 0.000 1.650 229 C CB 0.769 28.588 27.740 0.131 0.000 2.257 229 C HN 0.644 nan 8.230 nan 0.000 0.505 230 V N 7.784 127.828 119.914 0.217 0.000 2.357 230 V HA 0.462 4.580 4.120 -0.002 0.000 0.284 230 V C -0.345 175.755 176.094 0.010 0.000 1.018 230 V CA -0.225 62.163 62.300 0.147 0.000 0.841 230 V CB 1.158 33.138 31.823 0.261 0.000 0.991 230 V HN 0.721 nan 8.190 nan 0.000 0.437 231 I N 4.473 124.968 120.570 -0.125 0.000 2.339 231 I HA 0.415 4.584 4.170 -0.002 0.000 0.290 231 I C 0.241 176.109 176.117 -0.414 0.000 0.994 231 I CA -0.046 61.123 61.300 -0.219 0.000 1.191 231 I CB 1.354 39.223 38.000 -0.218 0.000 1.343 231 I HN 0.573 nan 8.210 nan 0.000 0.458 232 E N 5.903 125.894 120.200 -0.349 0.000 2.151 232 E HA 0.501 4.850 4.350 -0.002 0.000 0.275 232 E C -1.283 175.113 176.600 -0.340 0.000 0.936 232 E CA -0.556 55.676 56.400 -0.280 0.000 0.777 232 E CB 1.551 31.191 29.700 -0.099 0.000 1.108 232 E HN 0.302 nan 8.360 nan 0.000 0.401 233 F N 1.310 121.309 119.950 0.082 0.000 2.421 233 F HA 0.445 4.971 4.527 -0.002 0.000 0.337 233 F C 0.789 176.641 175.800 0.087 0.000 1.105 233 F CA -0.319 57.755 58.000 0.123 0.000 1.049 233 F CB 1.923 40.943 39.000 0.033 0.000 1.139 233 F HN 0.329 nan 8.300 nan 0.000 0.479 234 S N 0.831 116.720 115.700 0.316 0.000 2.880 234 S HA 0.953 5.421 4.470 -0.002 0.000 0.308 234 S C -0.409 174.325 174.600 0.223 0.000 1.195 234 S CA 0.044 58.381 58.200 0.228 0.000 0.866 234 S CB 1.573 64.927 63.200 0.256 0.000 1.254 234 S HN 1.198 nan 8.310 nan 0.000 0.571 235 G N 0.542 109.484 108.800 0.236 0.000 2.356 235 G HA2 0.215 4.173 3.960 -0.002 0.000 0.266 235 G HA3 0.215 4.173 3.960 -0.002 0.000 0.266 235 G C -1.823 173.220 174.900 0.239 0.000 1.312 235 G CA -1.007 44.211 45.100 0.196 0.000 0.922 235 G HN 0.763 nan 8.290 nan 0.000 0.480 236 R N 0.230 120.851 120.500 0.203 0.000 2.570 236 R HA 0.389 4.728 4.340 -0.002 0.000 0.277 236 R C 1.458 177.948 176.300 0.317 0.000 1.039 236 R CA 1.318 57.540 56.100 0.203 0.000 1.065 236 R CB 0.445 30.839 30.300 0.158 0.000 0.964 236 R HN 2.136 nan 8.270 nan 0.000 0.428 237 G N 1.079 110.013 108.800 0.222 0.000 2.225 237 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.254 237 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.254 237 G C -0.341 174.584 174.900 0.042 0.000 0.988 237 G CA 0.172 45.369 45.100 0.162 0.000 0.625 237 G HN 0.558 nan 8.290 nan 0.000 0.527 238 Y N -1.877 118.498 120.300 0.126 0.000 2.833 238 Y HA 0.699 5.248 4.550 -0.002 0.000 0.323 238 Y C 1.393 177.392 175.900 0.165 0.000 1.220 238 Y CA -0.822 57.373 58.100 0.159 0.000 1.174 238 Y CB -0.356 38.224 38.460 0.199 0.000 1.404 238 Y HN -0.092 nan 8.280 nan 0.000 0.607 239 F N 0.297 120.390 119.950 0.237 0.000 2.063 239 F HA -0.294 4.232 4.527 -0.002 0.000 0.298 239 F C 2.602 178.465 175.800 0.105 0.000 1.109 239 F CA 2.476 60.556 58.000 0.133 0.000 1.212 239 F CB -0.573 38.503 39.000 0.127 0.000 0.973 239 F HN 0.410 nan 8.300 nan 0.000 0.480 240 S N -0.833 115.018 115.700 0.252 0.000 2.357 240 S HA 0.045 4.514 4.470 -0.002 0.000 0.221 240 S C 1.803 176.431 174.600 0.047 0.000 1.031 240 S CA 1.661 59.934 58.200 0.121 0.000 0.982 240 S CB -0.801 62.492 63.200 0.154 0.000 0.853 240 S HN 0.867 nan 8.310 nan 0.000 0.458 241 G N 0.579 109.435 108.800 0.094 0.000 2.176 241 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.253 241 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.253 241 G C -0.225 174.704 174.900 0.049 0.000 0.979 241 G CA 0.332 45.469 45.100 0.062 0.000 0.641 241 G HN 0.511 nan 8.290 nan 0.000 0.530 242 K N 0.904 121.337 120.400 0.054 0.000 2.265 242 K HA 0.389 4.708 4.320 -0.002 0.000 0.267 242 K C 0.347 176.960 176.600 0.022 0.000 0.994 242 K CA -0.857 55.443 56.287 0.022 0.000 0.860 242 K CB 1.865 34.369 32.500 0.008 0.000 1.099 242 K HN 0.384 nan 8.250 nan 0.000 0.448 243 K N 2.500 122.889 120.400 -0.018 0.000 2.530 243 K HA -0.132 4.187 4.320 -0.002 0.000 0.280 243 K C -0.261 176.258 176.600 -0.136 0.000 1.004 243 K CA 0.723 56.974 56.287 -0.059 0.000 1.071 243 K CB -0.187 32.244 32.500 -0.116 0.000 0.876 243 K HN 0.682 nan 8.250 nan 0.000 0.487 244 N N 1.759 120.374 118.700 -0.141 0.000 2.727 244 N HA -0.238 4.501 4.740 -0.002 0.000 0.249 244 N C -0.841 174.585 175.510 -0.140 0.000 1.048 244 N CA 0.575 53.410 53.050 -0.359 0.000 0.714 244 N CB -0.824 36.961 38.487 -1.170 0.000 0.959 244 N HN 0.681 nan 8.380 nan 0.000 0.544 245 S N 0.458 116.245 115.700 0.145 0.000 2.632 245 S HA 0.764 5.233 4.470 -0.002 0.000 0.271 245 S C -0.261 174.623 174.600 0.473 0.000 1.260 245 S CA -0.654 57.677 58.200 0.219 0.000 1.010 245 S CB 1.433 64.698 63.200 0.108 0.000 0.965 245 S HN 0.418 nan 8.310 nan 0.000 0.534 246 F N -1.630 118.432 119.950 0.187 0.000 2.713 246 F HA 0.793 5.318 4.527 -0.002 0.000 0.311 246 F C -1.235 174.562 175.800 -0.006 0.000 1.141 246 F CA -1.113 56.932 58.000 0.076 0.000 0.939 246 F CB 1.509 40.566 39.000 0.096 0.000 1.325 246 F HN 0.725 nan 8.300 nan 0.000 0.453 247 K N 2.039 122.396 120.400 -0.073 0.000 2.565 247 K HA 0.818 5.137 4.320 -0.002 0.000 0.249 247 K C -1.810 174.796 176.600 0.010 0.000 0.958 247 K CA -0.827 55.366 56.287 -0.158 0.000 0.806 247 K CB 2.062 34.504 32.500 -0.097 0.000 1.194 247 K HN 1.084 nan 8.250 nan 0.000 0.434 248 A N 4.267 127.109 122.820 0.035 0.000 2.343 248 A HA 0.676 4.995 4.320 -0.002 0.000 0.316 248 A C -0.995 176.573 177.584 -0.027 0.000 1.104 248 A CA -0.793 51.278 52.037 0.056 0.000 0.768 248 A CB 0.973 20.059 19.000 0.143 0.000 1.213 248 A HN 0.773 nan 8.150 nan 0.000 0.456 249 R N 1.691 122.178 120.500 -0.021 0.000 2.599 249 R HA 0.605 4.944 4.340 -0.002 0.000 0.295 249 R C -1.277 174.893 176.300 -0.217 0.000 0.963 249 R CA -0.495 55.509 56.100 -0.160 0.000 0.883 249 R CB 2.099 32.274 30.300 -0.208 0.000 1.171 249 R HN 0.688 nan 8.270 nan 0.000 0.450 250 I N 3.300 123.706 120.570 -0.273 0.000 2.377 250 I HA 0.357 4.525 4.170 -0.002 0.000 0.293 250 I C -0.822 175.105 176.117 -0.317 0.000 0.987 250 I CA -0.675 60.551 61.300 -0.124 0.000 1.185 250 I CB 0.925 38.967 38.000 0.071 0.000 1.341 250 I HN 0.439 nan 8.210 nan 0.000 0.455 251 Y N 4.032 124.384 120.300 0.086 0.000 2.562 251 Y HA 0.365 4.913 4.550 -0.002 0.000 0.343 251 Y C 1.033 176.962 175.900 0.048 0.000 1.025 251 Y CA -0.985 57.149 58.100 0.056 0.000 1.082 251 Y CB 1.370 39.852 38.460 0.037 0.000 1.264 251 Y HN 0.370 nan 8.280 nan 0.000 0.478 252 K N 0.368 120.886 120.400 0.197 0.000 2.147 252 K HA -0.097 4.222 4.320 -0.002 0.000 0.205 252 K C -0.699 175.953 176.600 0.086 0.000 1.049 252 K CA 1.879 58.232 56.287 0.109 0.000 0.936 252 K CB -0.169 32.376 32.500 0.075 0.000 0.722 252 K HN 0.811 nan 8.250 nan 0.000 0.446 253 D N -3.204 117.255 120.400 0.097 0.000 2.710 253 D HA -0.029 4.610 4.640 -0.002 0.000 0.276 253 D C 0.351 176.648 176.300 -0.004 0.000 1.267 253 D CA -0.346 53.673 54.000 0.033 0.000 0.772 253 D CB 0.628 41.426 40.800 -0.003 0.000 1.299 253 D HN -0.141 nan 8.370 nan 0.000 0.421 254 S N -0.152 115.515 115.700 -0.055 0.000 2.419 254 S HA -0.244 4.225 4.470 -0.002 0.000 0.235 254 S C 1.366 175.880 174.600 -0.143 0.000 1.019 254 S CA 1.087 59.217 58.200 -0.117 0.000 0.982 254 S CB -0.505 62.612 63.200 -0.137 0.000 0.789 254 S HN 0.497 nan 8.310 nan 0.000 0.490 255 K N 1.163 121.503 120.400 -0.099 0.000 2.057 255 K HA -0.079 4.240 4.320 -0.002 0.000 0.207 255 K C 1.652 178.186 176.600 -0.110 0.000 1.049 255 K CA 1.723 57.956 56.287 -0.091 0.000 0.931 255 K CB -0.295 32.170 32.500 -0.057 0.000 0.714 255 K HN 0.321 nan 8.250 nan 0.000 0.440 256 D N -0.114 120.229 120.400 -0.095 0.000 2.269 256 D HA -0.084 4.555 4.640 -0.002 0.000 0.208 256 D C 1.740 177.823 176.300 -0.360 0.000 0.963 256 D CA 0.968 54.920 54.000 -0.081 0.000 0.864 256 D CB -0.038 40.816 40.800 0.089 0.000 0.936 256 D HN 0.160 nan 8.370 nan 0.000 0.505 257 S N -0.005 115.281 115.700 -0.691 0.000 2.537 257 S HA -0.096 4.373 4.470 -0.002 0.000 0.240 257 S C 1.530 175.742 174.600 -0.646 0.000 0.981 257 S CA 0.493 57.869 58.200 -1.373 0.000 0.948 257 S CB -0.084 62.620 63.200 -0.826 0.000 0.759 257 S HN 0.050 nan 8.310 nan 0.000 0.531 258 K N 1.186 121.383 120.400 -0.339 0.000 2.418 258 K HA 0.171 4.490 4.320 -0.002 0.000 0.195 258 K C 0.072 176.606 176.600 -0.110 0.000 1.035 258 K CA 0.344 56.528 56.287 -0.173 0.000 1.003 258 K CB -0.273 32.157 32.500 -0.117 0.000 0.793 258 K HN 0.446 nan 8.250 nan 0.000 0.494 259 D N 1.024 121.361 120.400 -0.106 0.000 2.420 259 D HA 0.150 4.789 4.640 -0.002 0.000 0.255 259 D C 0.333 176.701 176.300 0.114 0.000 1.185 259 D CA -0.169 53.832 54.000 0.001 0.000 0.904 259 D CB 0.863 41.672 40.800 0.015 0.000 1.102 259 D HN -0.197 nan 8.370 nan 0.000 0.534 260 K N 1.531 122.011 120.400 0.134 0.000 2.286 260 K HA -0.191 4.128 4.320 -0.002 0.000 0.203 260 K C 1.408 178.116 176.600 0.180 0.000 1.045 260 K CA 0.863 57.293 56.287 0.238 0.000 0.935 260 K CB 0.353 32.934 32.500 0.136 0.000 0.737 260 K HN 0.491 nan 8.250 nan 0.000 0.460 261 E N 1.292 121.560 120.200 0.114 0.000 2.347 261 E HA -0.132 4.217 4.350 -0.002 0.000 0.196 261 E C 0.988 177.631 176.600 0.073 0.000 1.008 261 E CA 0.769 57.210 56.400 0.067 0.000 0.852 261 E CB 0.250 29.975 29.700 0.042 0.000 0.783 261 E HN 0.198 nan 8.360 nan 0.000 0.505 262 K N 0.254 120.743 120.400 0.148 0.000 2.444 262 K HA 0.152 4.470 4.320 -0.002 0.000 0.193 262 K C 0.321 176.993 176.600 0.119 0.000 1.024 262 K CA 0.035 56.412 56.287 0.151 0.000 1.077 262 K CB 0.524 33.142 32.500 0.195 0.000 0.833 262 K HN 0.018 nan 8.250 nan 0.000 0.517 263 A N 1.308 124.128 122.820 0.001 0.000 2.546 263 A HA 0.022 4.341 4.320 -0.002 0.000 0.243 263 A C 1.098 178.537 177.584 -0.243 0.000 1.063 263 A CA 0.073 51.867 52.037 -0.404 0.000 0.757 263 A CB 0.060 18.805 19.000 -0.424 0.000 0.991 263 A HN 0.258 nan 8.150 nan 0.000 0.503 264 L N 1.212 122.285 121.223 -0.250 0.000 2.131 264 L HA 0.041 4.380 4.340 -0.002 0.000 0.206 264 L C -0.125 176.465 176.870 -0.467 0.000 1.087 264 L CA 0.967 55.644 54.840 -0.272 0.000 0.767 264 L CB -0.333 41.643 42.059 -0.138 0.000 0.917 264 L HN 0.755 nan 8.230 nan 0.000 0.441 265 Y N -1.870 118.340 120.300 -0.149 0.000 2.562 265 Y HA 0.402 4.951 4.550 -0.002 0.000 0.345 265 Y C -0.355 175.444 175.900 -0.168 0.000 1.045 265 Y CA -1.015 57.012 58.100 -0.121 0.000 1.028 265 Y CB 2.059 40.465 38.460 -0.090 0.000 1.297 265 Y HN -0.381 nan 8.280 nan 0.000 0.463 266 T N 3.655 118.226 114.554 0.029 0.000 2.890 266 T HA 0.606 4.955 4.350 -0.002 0.000 0.295 266 T C -0.803 173.844 174.700 -0.089 0.000 0.993 266 T CA -0.464 61.602 62.100 -0.056 0.000 0.979 266 T CB 0.441 69.273 68.868 -0.059 0.000 0.967 266 T HN 0.347 nan 8.240 nan 0.000 0.441 267 I N 3.330 123.803 120.570 -0.161 0.000 2.404 267 I HA 0.618 4.787 4.170 -0.002 0.000 0.293 267 I C 0.202 176.118 176.117 -0.334 0.000 0.992 267 I CA -0.582 60.563 61.300 -0.258 0.000 1.149 267 I CB 1.726 39.467 38.000 -0.431 0.000 1.315 267 I HN 0.676 nan 8.210 nan 0.000 0.446 268 S N 3.626 119.098 115.700 -0.379 0.000 2.541 268 S HA 0.996 5.465 4.470 -0.002 0.000 0.271 268 S C -0.478 173.826 174.600 -0.494 0.000 1.133 268 S CA -0.308 57.566 58.200 -0.543 0.000 0.876 268 S CB 2.450 65.482 63.200 -0.280 0.000 1.105 268 S HN 1.158 nan 8.310 nan 0.000 0.470 269 G N 1.224 109.653 108.800 -0.619 0.000 2.373 269 G HA2 0.307 4.266 3.960 -0.002 0.000 0.250 269 G HA3 0.307 4.266 3.960 -0.002 0.000 0.250 269 G C -2.217 172.622 174.900 -0.101 0.000 1.304 269 G CA -0.848 44.099 45.100 -0.255 0.000 0.948 269 G HN 0.803 nan 8.290 nan 0.000 0.474 270 Q N 0.878 120.747 119.800 0.116 0.000 2.322 270 Q HA 0.299 4.638 4.340 -0.002 0.000 0.265 270 Q C 0.900 177.110 176.000 0.350 0.000 0.985 270 Q CA -1.052 54.836 55.803 0.141 0.000 0.849 270 Q CB 1.586 30.282 28.738 -0.069 0.000 1.274 270 Q HN 0.778 nan 8.270 nan 0.000 0.449 271 W N 1.769 123.336 121.300 0.446 0.000 2.595 271 W HA -0.048 4.611 4.660 -0.002 0.000 0.257 271 W C 0.646 177.241 176.519 0.126 0.000 1.267 271 W CA 0.888 58.353 57.345 0.200 0.000 1.300 271 W CB -0.300 29.127 29.460 -0.056 0.000 1.120 271 W HN 0.536 nan 8.180 nan 0.000 0.618 272 S N -0.488 115.089 115.700 -0.205 0.000 2.556 272 S HA 0.471 4.940 4.470 -0.002 0.000 0.216 272 S C 0.880 175.423 174.600 -0.094 0.000 0.970 272 S CA 0.224 58.318 58.200 -0.176 0.000 0.912 272 S CB 0.227 63.103 63.200 -0.539 0.000 0.790 272 S HN 0.242 nan 8.310 nan 0.000 0.504 273 G N 1.569 110.348 108.800 -0.035 0.000 3.354 273 G HA2 0.548 4.507 3.960 -0.002 0.000 0.174 273 G HA3 0.548 4.507 3.960 -0.002 0.000 0.174 273 G C -0.789 174.116 174.900 0.007 0.000 1.140 273 G CA 0.041 45.115 45.100 -0.043 0.000 0.897 273 G HN 0.589 nan 8.290 nan 0.000 0.685 274 S N -0.392 115.317 115.700 0.015 0.000 2.565 274 S HA 0.746 5.215 4.470 -0.002 0.000 0.290 274 S C -0.292 174.388 174.600 0.133 0.000 1.150 274 S CA 0.265 58.495 58.200 0.050 0.000 1.058 274 S CB 1.620 64.819 63.200 -0.001 0.000 1.032 274 S HN 1.558 nan 8.310 nan 0.000 0.510 275 S N 0.777 116.607 115.700 0.216 0.000 2.564 275 S HA 0.735 5.203 4.470 -0.002 0.000 0.274 275 S C -1.034 173.697 174.600 0.218 0.000 1.124 275 S CA -1.136 57.191 58.200 0.212 0.000 0.869 275 S CB 1.350 64.802 63.200 0.420 0.000 1.105 275 S HN 1.063 nan 8.310 nan 0.000 0.472 276 K N 0.822 121.282 120.400 0.101 0.000 2.295 276 K HA 0.809 5.128 4.320 -0.002 0.000 0.239 276 K C -1.211 175.427 176.600 0.064 0.000 0.991 276 K CA -1.055 55.297 56.287 0.108 0.000 0.845 276 K CB 1.781 34.308 32.500 0.045 0.000 1.197 276 K HN 0.724 nan 8.250 nan 0.000 0.441 277 I N 1.843 122.472 120.570 0.098 0.000 2.545 277 I HA 0.456 4.625 4.170 -0.002 0.000 0.292 277 I C -1.599 174.570 176.117 0.086 0.000 1.040 277 I CA -1.224 60.108 61.300 0.052 0.000 1.068 277 I CB 1.358 39.417 38.000 0.099 0.000 1.251 277 I HN 0.670 nan 8.210 nan 0.000 0.424 278 I N 6.937 127.551 120.570 0.073 0.000 2.465 278 I HA 0.389 4.558 4.170 -0.002 0.000 0.291 278 I C -0.558 175.613 176.117 0.091 0.000 1.014 278 I CA -0.780 60.560 61.300 0.067 0.000 1.093 278 I CB 2.011 40.020 38.000 0.015 0.000 1.267 278 I HN 0.500 nan 8.210 nan 0.000 0.431 279 K N 4.668 125.101 120.400 0.055 0.000 2.143 279 K HA 0.646 4.965 4.320 -0.002 0.000 0.272 279 K C 0.681 177.186 176.600 -0.158 0.000 1.001 279 K CA 0.588 56.809 56.287 -0.110 0.000 0.915 279 K CB 1.296 33.742 32.500 -0.089 0.000 1.047 279 K HN 0.804 nan 8.250 nan 0.000 0.458 280 A N 2.874 125.535 122.820 -0.264 0.000 5.175 280 A HA -0.337 3.982 4.320 -0.002 0.000 0.332 280 A C 0.381 177.905 177.584 -0.099 0.000 1.800 280 A CA 1.891 53.825 52.037 -0.171 0.000 0.707 280 A CB -1.643 17.279 19.000 -0.129 0.000 1.405 280 A HN 1.062 nan 8.150 nan 0.000 0.388 281 N N -0.901 117.760 118.700 -0.064 0.000 2.240 281 N HA 0.200 4.939 4.740 -0.002 0.000 0.240 281 N C -0.534 174.961 175.510 -0.026 0.000 1.277 281 N CA 0.249 53.276 53.050 -0.039 0.000 0.873 281 N CB 0.394 38.864 38.487 -0.028 0.000 1.222 281 N HN 0.493 nan 8.380 nan 0.000 0.507 282 K N 1.792 122.176 120.400 -0.027 0.000 2.408 282 K HA 0.174 4.493 4.320 -0.002 0.000 0.231 282 K C 1.027 177.624 176.600 -0.005 0.000 1.261 282 K CA -0.056 56.224 56.287 -0.013 0.000 1.193 282 K CB 0.209 32.703 32.500 -0.010 0.000 1.431 282 K HN 0.200 nan 8.250 nan 0.000 0.243 283 K N 0.739 121.135 120.400 -0.006 0.000 2.127 283 K HA -0.224 4.095 4.320 -0.002 0.000 0.208 283 K C 1.268 177.869 176.600 0.002 0.000 1.047 283 K CA 1.263 57.548 56.287 -0.003 0.000 0.927 283 K CB 0.097 32.594 32.500 -0.004 0.000 0.716 283 K HN 0.332 nan 8.250 nan 0.000 0.450 284 E N 1.438 121.640 120.200 0.002 0.000 2.049 284 E HA -0.150 4.199 4.350 -0.002 0.000 0.198 284 E C 0.196 176.802 176.600 0.010 0.000 1.007 284 E CA 1.320 57.722 56.400 0.005 0.000 0.809 284 E CB -0.176 29.527 29.700 0.004 0.000 0.749 284 E HN 0.478 nan 8.360 nan 0.000 0.450 285 E N 0.953 121.161 120.200 0.013 0.000 2.174 285 E HA 0.307 4.656 4.350 -0.002 0.000 0.282 285 E C -0.380 176.239 176.600 0.032 0.000 0.992 285 E CA -0.325 56.089 56.400 0.022 0.000 0.803 285 E CB 1.330 31.045 29.700 0.025 0.000 1.090 285 E HN 0.037 nan 8.360 nan 0.000 0.396 286 S N 3.436 119.158 115.700 0.037 0.000 2.564 286 S HA 0.664 5.132 4.470 -0.002 0.000 0.274 286 S C -0.529 174.107 174.600 0.060 0.000 1.124 286 S CA -1.109 57.120 58.200 0.049 0.000 0.869 286 S CB 2.067 65.287 63.200 0.034 0.000 1.105 286 S HN 0.427 nan 8.310 nan 0.000 0.472 287 R N 0.119 120.670 120.500 0.085 0.000 2.867 287 R HA 0.539 4.878 4.340 -0.002 0.000 0.268 287 R C -1.324 175.047 176.300 0.118 0.000 1.014 287 R CA -1.076 55.079 56.100 0.091 0.000 0.946 287 R CB 1.339 31.701 30.300 0.104 0.000 1.208 287 R HN 0.615 nan 8.270 nan 0.000 0.477 288 L N 1.914 123.197 121.223 0.100 0.000 2.462 288 L HA 0.073 4.412 4.340 -0.002 0.000 0.272 288 L C 0.269 177.251 176.870 0.187 0.000 1.166 288 L CA 0.589 55.498 54.840 0.116 0.000 0.880 288 L CB 0.236 42.328 42.059 0.055 0.000 1.142 288 L HN 0.675 nan 8.230 nan 0.000 0.473 289 F N 5.617 125.623 119.950 0.093 0.000 2.315 289 F HA 0.249 4.775 4.527 -0.002 0.000 0.284 289 F C -0.415 175.517 175.800 0.220 0.000 1.049 289 F CA 0.324 58.406 58.000 0.136 0.000 1.323 289 F CB 0.165 39.260 39.000 0.158 0.000 1.113 289 F HN 0.487 nan 8.300 nan 0.000 0.544 290 Y N 0.556 120.881 120.300 0.042 0.000 2.480 290 Y HA 0.366 4.915 4.550 -0.002 0.000 0.329 290 Y C -1.981 173.939 175.900 0.032 0.000 1.127 290 Y CA -1.835 56.215 58.100 -0.084 0.000 1.037 290 Y CB 1.020 39.410 38.460 -0.118 0.000 1.320 290 Y HN 0.005 nan 8.280 nan 0.000 0.446 291 D N 4.241 124.238 120.400 -0.672 0.000 2.440 291 D HA 0.461 5.100 4.640 -0.002 0.000 0.252 291 D C 0.340 176.146 176.300 -0.825 0.000 1.180 291 D CA 0.264 53.959 54.000 -0.508 0.000 0.894 291 D CB 1.690 42.330 40.800 -0.265 0.000 1.111 291 D HN 0.773 nan 8.370 nan 0.000 0.544 292 A N 3.193 125.597 122.820 -0.694 0.000 2.070 292 A HA 0.019 4.338 4.320 -0.002 0.000 0.220 292 A C 1.931 179.388 177.584 -0.211 0.000 1.159 292 A CA 1.698 53.480 52.037 -0.425 0.000 0.656 292 A CB -0.188 18.813 19.000 0.001 0.000 0.800 292 A HN 0.581 nan 8.150 nan 0.000 0.453 293 A N -0.844 121.863 122.820 -0.188 0.000 2.067 293 A HA 0.016 4.335 4.320 -0.002 0.000 0.217 293 A C 2.080 179.605 177.584 -0.099 0.000 1.156 293 A CA 0.706 52.677 52.037 -0.109 0.000 0.683 293 A CB -0.221 18.723 19.000 -0.093 0.000 0.808 293 A HN 0.349 nan 8.150 nan 0.000 0.455 294 R N -0.272 120.141 120.500 -0.146 0.000 2.119 294 R HA 0.189 4.528 4.340 -0.002 0.000 0.222 294 R C 0.000 176.264 176.300 -0.060 0.000 1.088 294 R CA 0.626 56.664 56.100 -0.104 0.000 0.984 294 R CB -0.446 29.778 30.300 -0.127 0.000 0.884 294 R HN 0.496 nan 8.270 nan 0.000 0.447 295 I N 2.594 123.131 120.570 -0.056 0.000 2.420 295 I HA 0.258 4.427 4.170 -0.002 0.000 0.282 295 I C -2.340 173.866 176.117 0.148 0.000 1.019 295 I CA -2.328 58.996 61.300 0.040 0.000 1.130 295 I CB 1.901 39.929 38.000 0.046 0.000 1.262 295 I HN -0.272 nan 8.210 nan 0.000 0.454 296 P HA 0.107 nan 4.420 nan 0.000 0.269 296 P C -0.208 177.134 177.300 0.069 0.000 1.209 296 P CA -0.207 62.943 63.100 0.083 0.000 0.776 296 P CB 0.641 32.356 31.700 0.024 0.000 0.876 297 A N 2.623 125.414 122.820 -0.048 0.000 2.445 297 A HA 0.124 4.443 4.320 -0.002 0.000 0.242 297 A C 0.104 177.459 177.584 -0.382 0.000 1.075 297 A CA -0.096 51.739 52.037 -0.337 0.000 0.777 297 A CB -0.126 18.725 19.000 -0.249 0.000 1.013 297 A HN 0.555 nan 8.150 nan 0.000 0.493 298 E N 1.056 121.080 120.200 -0.293 0.000 2.113 298 E HA 0.304 4.652 4.350 -0.002 0.000 0.273 298 E C -1.114 175.522 176.600 0.060 0.000 0.924 298 E CA -0.272 56.053 56.400 -0.124 0.000 0.764 298 E CB 0.853 30.604 29.700 0.084 0.000 1.104 298 E HN 0.808 nan 8.360 nan 0.000 0.406 299 H N 1.818 120.994 119.070 0.177 0.000 2.582 299 H HA 0.172 4.727 4.556 -0.002 0.000 0.345 299 H C 0.475 175.749 175.328 -0.091 0.000 1.104 299 H CA -0.827 55.285 56.048 0.106 0.000 1.390 299 H CB 0.768 30.549 29.762 0.031 0.000 1.461 299 H HN 0.400 nan 8.280 nan 0.000 0.551 300 L N 0.795 121.791 121.223 -0.380 0.000 2.476 300 L HA 0.187 4.526 4.340 -0.002 0.000 0.264 300 L C 0.407 177.009 176.870 -0.447 0.000 1.224 300 L CA -0.675 53.555 54.840 -1.017 0.000 0.821 300 L CB 0.639 41.657 42.059 -1.735 0.000 1.101 300 L HN 0.604 nan 8.230 nan 0.000 0.488 301 N N 1.564 120.023 118.700 -0.403 0.000 2.444 301 N HA 0.302 5.041 4.740 -0.002 0.000 0.271 301 N C -1.339 174.030 175.510 -0.235 0.000 1.069 301 N CA -0.300 52.623 53.050 -0.212 0.000 0.965 301 N CB 1.515 39.923 38.487 -0.133 0.000 1.092 301 N HN 0.542 nan 8.380 nan 0.000 0.476 302 V N 4.035 123.857 119.914 -0.153 0.000 2.604 302 V HA 0.256 4.375 4.120 -0.002 0.000 0.305 302 V C 0.340 176.396 176.094 -0.063 0.000 1.043 302 V CA -1.063 61.151 62.300 -0.144 0.000 0.888 302 V CB 1.637 33.410 31.823 -0.084 0.000 0.995 302 V HN 0.691 nan 8.190 nan 0.000 0.429 303 K N 5.561 125.931 120.400 -0.050 0.000 2.397 303 K HA 0.261 4.580 4.320 -0.002 0.000 0.265 303 K C -2.375 174.233 176.600 0.013 0.000 0.982 303 K CA -0.889 55.393 56.287 -0.009 0.000 0.931 303 K CB 0.077 32.583 32.500 0.009 0.000 0.943 303 K HN 0.422 nan 8.250 nan 0.000 0.501 304 P HA -0.044 nan 4.420 nan 0.000 0.269 304 P C 0.736 178.050 177.300 0.023 0.000 1.209 304 P CA -0.098 63.015 63.100 0.021 0.000 0.776 304 P CB 0.625 32.334 31.700 0.015 0.000 0.876 305 L N 1.392 122.627 121.223 0.020 0.000 2.081 305 L HA -0.250 4.089 4.340 -0.002 0.000 0.212 305 L C 2.225 179.076 176.870 -0.032 0.000 1.080 305 L CA 1.846 56.684 54.840 -0.003 0.000 0.754 305 L CB -0.763 41.265 42.059 -0.052 0.000 0.893 305 L HN 0.368 nan 8.230 nan 0.000 0.433 306 E N -0.074 120.106 120.200 -0.034 0.000 2.265 306 E HA -0.204 4.145 4.350 -0.002 0.000 0.196 306 E C 1.742 178.336 176.600 -0.009 0.000 0.996 306 E CA 0.974 57.353 56.400 -0.035 0.000 0.832 306 E CB -0.059 29.626 29.700 -0.025 0.000 0.756 306 E HN 0.516 nan 8.360 nan 0.000 0.491 307 E N -0.122 120.085 120.200 0.012 0.000 2.476 307 E HA 0.060 4.409 4.350 -0.002 0.000 0.199 307 E C -0.005 176.632 176.600 0.062 0.000 1.021 307 E CA -0.151 56.269 56.400 0.033 0.000 0.907 307 E CB 0.348 30.069 29.700 0.034 0.000 0.974 307 E HN 0.292 nan 8.360 nan 0.000 0.489 308 Q N 0.867 120.706 119.800 0.065 0.000 2.373 308 Q HA 0.040 4.379 4.340 -0.002 0.000 0.255 308 Q C -0.021 176.068 176.000 0.147 0.000 0.980 308 Q CA -0.034 55.839 55.803 0.117 0.000 0.882 308 Q CB 0.733 29.542 28.738 0.119 0.000 1.249 308 Q HN 0.224 nan 8.270 nan 0.000 0.438 309 H N 2.923 122.052 119.070 0.098 0.000 2.690 309 H HA 0.044 4.599 4.556 -0.002 0.000 0.365 309 H C -1.845 173.546 175.328 0.106 0.000 1.142 309 H CA -1.797 54.313 56.048 0.103 0.000 1.417 309 H CB 1.228 31.073 29.762 0.139 0.000 1.446 309 H HN 0.395 nan 8.280 nan 0.000 0.599 310 P HA -0.124 nan 4.420 nan 0.000 0.218 310 P C 1.504 178.937 177.300 0.223 0.000 1.146 310 P CA 1.164 64.261 63.100 -0.005 0.000 0.813 310 P CB 0.190 31.793 31.700 -0.162 0.000 0.778 311 L N -1.301 120.243 121.223 0.535 0.000 2.492 311 L HA 0.023 4.362 4.340 -0.002 0.000 0.223 311 L C 0.921 178.046 176.870 0.426 0.000 1.132 311 L CA 0.231 55.376 54.840 0.508 0.000 0.850 311 L CB -0.513 41.824 42.059 0.463 0.000 0.966 311 L HN 0.009 nan 8.230 nan 0.000 0.454 312 E N -0.045 120.385 120.200 0.382 0.000 2.376 312 E HA -0.055 4.294 4.350 -0.002 0.000 0.266 312 E C 0.972 177.785 176.600 0.355 0.000 1.009 312 E CA -0.060 56.537 56.400 0.328 0.000 0.902 312 E CB 1.343 31.212 29.700 0.282 0.000 0.972 312 E HN 0.009 nan 8.360 nan 0.000 0.439 313 S N 3.833 119.764 115.700 0.385 0.000 2.389 313 S HA -0.298 4.171 4.470 -0.002 0.000 0.229 313 S C 1.673 176.554 174.600 0.469 0.000 1.048 313 S CA 1.827 60.287 58.200 0.434 0.000 1.117 313 S CB 0.032 63.428 63.200 0.328 0.000 1.020 313 S HN 0.508 nan 8.310 nan 0.000 0.430 314 R N 0.305 121.033 120.500 0.381 0.000 2.120 314 R HA -0.045 4.294 4.340 -0.002 0.000 0.234 314 R C 2.494 178.991 176.300 0.328 0.000 1.123 314 R CA 1.507 57.809 56.100 0.337 0.000 0.975 314 R CB -0.259 30.209 30.300 0.280 0.000 0.866 314 R HN 0.282 nan 8.270 nan 0.000 0.446 315 K N 1.037 121.593 120.400 0.260 0.000 2.025 315 K HA -0.029 4.290 4.320 -0.002 0.000 0.207 315 K C 1.919 178.621 176.600 0.170 0.000 1.049 315 K CA 1.590 57.979 56.287 0.171 0.000 0.933 315 K CB -0.313 32.263 32.500 0.127 0.000 0.714 315 K HN 0.126 nan 8.250 nan 0.000 0.438 316 A N -0.621 122.301 122.820 0.170 0.000 1.933 316 A HA -0.112 4.207 4.320 -0.002 0.000 0.218 316 A C 1.755 179.285 177.584 -0.090 0.000 1.175 316 A CA 1.425 53.455 52.037 -0.011 0.000 0.628 316 A CB -0.900 18.117 19.000 0.030 0.000 0.814 316 A HN 0.558 nan 8.150 nan 0.000 0.444 317 W N -2.310 119.115 121.300 0.208 0.000 3.290 317 W HA 0.193 4.851 4.660 -0.002 0.000 0.287 317 W C 1.515 178.117 176.519 0.139 0.000 1.288 317 W CA -0.169 57.267 57.345 0.152 0.000 1.725 317 W CB -0.197 29.345 29.460 0.136 0.000 1.103 317 W HN 0.521 nan 8.180 nan 0.000 0.670 318 Y N 2.126 122.554 120.300 0.213 0.000 2.062 318 Y HA -0.405 4.144 4.550 -0.002 0.000 0.276 318 Y C 1.973 177.944 175.900 0.118 0.000 1.189 318 Y CA 2.389 60.575 58.100 0.143 0.000 1.130 318 Y CB -0.503 38.011 38.460 0.090 0.000 0.959 318 Y HN -0.134 nan 8.280 nan 0.000 0.499 319 D N -0.832 119.630 120.400 0.103 0.000 2.144 319 D HA -0.161 4.478 4.640 -0.002 0.000 0.199 319 D C 2.410 178.708 176.300 -0.003 0.000 0.984 319 D CA 1.633 55.625 54.000 -0.014 0.000 0.834 319 D CB -0.460 40.378 40.800 0.062 0.000 0.955 319 D HN 0.341 nan 8.370 nan 0.000 0.465 320 V N 1.353 121.338 119.914 0.118 0.000 2.307 320 V HA -0.189 3.930 4.120 -0.002 0.000 0.245 320 V C 2.547 178.673 176.094 0.052 0.000 1.045 320 V CA 1.658 64.046 62.300 0.147 0.000 1.024 320 V CB -0.805 31.249 31.823 0.384 0.000 0.651 320 V HN 0.169 nan 8.190 nan 0.000 0.449 321 A N 0.702 123.555 122.820 0.056 0.000 1.908 321 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 321 A C 2.417 179.946 177.584 -0.091 0.000 1.181 321 A CA 2.097 54.122 52.037 -0.020 0.000 0.627 321 A CB -1.272 17.737 19.000 0.014 0.000 0.818 321 A HN 0.533 nan 8.150 nan 0.000 0.445 322 G N -0.683 108.009 108.800 -0.180 0.000 2.418 322 G HA2 0.017 3.976 3.960 -0.002 0.000 0.217 322 G HA3 0.017 3.976 3.960 -0.002 0.000 0.217 322 G C 1.723 176.558 174.900 -0.108 0.000 1.158 322 G CA 1.405 46.383 45.100 -0.202 0.000 0.771 322 G HN 0.820 nan 8.290 nan 0.000 0.545 323 A N 0.567 123.340 122.820 -0.078 0.000 1.930 323 A HA 0.114 4.433 4.320 -0.002 0.000 0.217 323 A C 2.378 179.929 177.584 -0.056 0.000 1.175 323 A CA 1.088 53.096 52.037 -0.048 0.000 0.627 323 A CB -0.290 18.696 19.000 -0.023 0.000 0.815 323 A HN 0.381 nan 8.150 nan 0.000 0.443 324 I N -0.540 119.991 120.570 -0.065 0.000 2.252 324 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 324 I C 2.339 178.418 176.117 -0.065 0.000 1.102 324 I CA 1.435 62.686 61.300 -0.081 0.000 1.385 324 I CB -0.228 37.720 38.000 -0.087 0.000 1.064 324 I HN 0.276 nan 8.210 nan 0.000 0.414 325 K N 0.280 120.647 120.400 -0.056 0.000 2.147 325 K HA -0.144 4.175 4.320 -0.002 0.000 0.205 325 K C 1.829 178.413 176.600 -0.027 0.000 1.049 325 K CA 1.130 57.394 56.287 -0.039 0.000 0.936 325 K CB -0.073 32.402 32.500 -0.042 0.000 0.722 325 K HN 0.144 nan 8.250 nan 0.000 0.446 326 L N -0.450 120.755 121.223 -0.030 0.000 2.341 326 L HA 0.089 4.428 4.340 -0.002 0.000 0.214 326 L C 1.295 178.162 176.870 -0.006 0.000 1.115 326 L CA 1.225 56.057 54.840 -0.014 0.000 0.820 326 L CB -0.430 41.622 42.059 -0.013 0.000 0.944 326 L HN 0.426 nan 8.230 nan 0.000 0.452 327 G N -0.577 108.206 108.800 -0.029 0.000 2.160 327 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.251 327 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.251 327 G C 0.243 175.128 174.900 -0.024 0.000 1.008 327 G CA 0.375 45.451 45.100 -0.040 0.000 0.724 327 G HN 0.344 nan 8.290 nan 0.000 0.514 328 D N -0.440 119.953 120.400 -0.011 0.000 2.374 328 D HA 0.335 4.974 4.640 -0.002 0.000 0.240 328 D C 1.393 177.727 176.300 0.055 0.000 1.229 328 D CA -0.628 53.398 54.000 0.043 0.000 0.895 328 D CB -0.133 40.689 40.800 0.036 0.000 1.046 328 D HN 0.125 nan 8.370 nan 0.000 0.498 329 F N 3.169 123.125 119.950 0.009 0.000 2.043 329 F HA -0.331 4.194 4.527 -0.002 0.000 0.297 329 F C 2.158 177.961 175.800 0.005 0.000 1.118 329 F CA 1.437 59.439 58.000 0.004 0.000 1.202 329 F CB 0.043 39.049 39.000 0.011 0.000 0.965 329 F HN 0.418 nan 8.300 nan 0.000 0.482 330 N N 0.145 118.995 118.700 0.251 0.000 2.120 330 N HA -0.172 4.567 4.740 -0.002 0.000 0.188 330 N C 1.797 177.362 175.510 0.091 0.000 1.024 330 N CA 1.149 54.285 53.050 0.143 0.000 0.852 330 N CB -0.758 37.786 38.487 0.095 0.000 1.003 330 N HN 0.235 nan 8.380 nan 0.000 0.424 331 L N 1.401 122.667 121.223 0.071 0.000 2.141 331 L HA 0.053 4.392 4.340 -0.002 0.000 0.209 331 L C 1.978 178.868 176.870 0.034 0.000 1.094 331 L CA 0.990 55.856 54.840 0.043 0.000 0.763 331 L CB -0.353 41.723 42.059 0.028 0.000 0.908 331 L HN 0.073 nan 8.230 nan 0.000 0.437 332 I N -0.746 119.838 120.570 0.024 0.000 2.202 332 I HA -0.281 3.888 4.170 -0.002 0.000 0.242 332 I C 2.565 178.704 176.117 0.037 0.000 1.091 332 I CA 1.179 62.482 61.300 0.005 0.000 1.368 332 I CB -0.667 37.294 38.000 -0.065 0.000 1.058 332 I HN 0.308 nan 8.210 nan 0.000 0.410 333 A N 0.672 123.527 122.820 0.058 0.000 1.933 333 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 333 A C 2.390 180.010 177.584 0.060 0.000 1.175 333 A CA 1.939 54.019 52.037 0.071 0.000 0.628 333 A CB -0.518 18.541 19.000 0.099 0.000 0.814 333 A HN 0.363 nan 8.150 nan 0.000 0.444 334 K N -0.438 119.994 120.400 0.053 0.000 2.001 334 K HA -0.157 4.162 4.320 -0.002 0.000 0.208 334 K C 2.242 178.862 176.600 0.034 0.000 1.048 334 K CA 2.101 58.412 56.287 0.039 0.000 0.932 334 K CB -0.394 32.127 32.500 0.034 0.000 0.715 334 K HN 0.611 nan 8.250 nan 0.000 0.437 335 T N -0.850 113.729 114.554 0.041 0.000 2.821 335 T HA -0.129 4.220 4.350 -0.002 0.000 0.267 335 T C 1.956 176.696 174.700 0.067 0.000 1.046 335 T CA 1.316 63.443 62.100 0.044 0.000 1.139 335 T CB -0.163 68.737 68.868 0.053 0.000 0.871 335 T HN 0.242 nan 8.240 nan 0.000 0.454 336 K N 0.787 121.251 120.400 0.105 0.000 2.057 336 K HA -0.083 4.236 4.320 -0.002 0.000 0.206 336 K C 2.434 179.093 176.600 0.098 0.000 1.050 336 K CA 1.569 57.957 56.287 0.168 0.000 0.935 336 K CB -0.447 32.154 32.500 0.169 0.000 0.715 336 K HN 0.338 nan 8.250 nan 0.000 0.439 337 T N 0.977 115.569 114.554 0.062 0.000 2.788 337 T HA -0.167 4.182 4.350 -0.002 0.000 0.268 337 T C 1.584 176.282 174.700 -0.003 0.000 1.044 337 T CA 1.519 63.639 62.100 0.035 0.000 1.139 337 T CB -0.135 68.751 68.868 0.031 0.000 0.867 337 T HN 0.423 nan 8.240 nan 0.000 0.454 338 E N 0.569 120.761 120.200 -0.013 0.000 2.058 338 E HA -0.130 4.219 4.350 -0.002 0.000 0.194 338 E C 2.193 178.732 176.600 -0.102 0.000 0.997 338 E CA 0.980 57.352 56.400 -0.048 0.000 0.801 338 E CB -0.215 29.460 29.700 -0.041 0.000 0.746 338 E HN 0.442 nan 8.360 nan 0.000 0.450 339 L N 0.754 121.896 121.223 -0.135 0.000 2.027 339 L HA -0.156 4.183 4.340 -0.002 0.000 0.206 339 L C 2.088 178.812 176.870 -0.243 0.000 1.074 339 L CA 1.577 56.253 54.840 -0.272 0.000 0.745 339 L CB -0.137 41.658 42.059 -0.440 0.000 0.898 339 L HN 0.140 nan 8.230 nan 0.000 0.433 340 E N -0.628 119.502 120.200 -0.117 0.000 2.208 340 E HA -0.254 4.095 4.350 -0.002 0.000 0.193 340 E C 1.862 178.412 176.600 -0.084 0.000 0.988 340 E CA 0.941 57.297 56.400 -0.074 0.000 0.828 340 E CB 0.085 29.813 29.700 0.045 0.000 0.763 340 E HN 0.452 nan 8.360 nan 0.000 0.478 341 E N 0.627 120.784 120.200 -0.072 0.000 2.112 341 E HA -0.089 4.260 4.350 -0.002 0.000 0.190 341 E C 1.887 178.433 176.600 -0.091 0.000 0.979 341 E CA 1.245 57.607 56.400 -0.063 0.000 0.814 341 E CB -0.118 29.556 29.700 -0.043 0.000 0.762 341 E HN 0.010 nan 8.360 nan 0.000 0.460 342 T N 1.034 115.513 114.554 -0.125 0.000 2.788 342 T HA -0.137 4.212 4.350 -0.002 0.000 0.268 342 T C 1.581 176.183 174.700 -0.162 0.000 1.044 342 T CA 1.260 63.275 62.100 -0.142 0.000 1.139 342 T CB -0.129 68.628 68.868 -0.185 0.000 0.867 342 T HN 0.167 nan 8.240 nan 0.000 0.454 343 Q N 0.611 120.287 119.800 -0.206 0.000 2.079 343 Q HA 0.017 4.356 4.340 -0.002 0.000 0.200 343 Q C 2.578 178.481 176.000 -0.161 0.000 0.974 343 Q CA 1.202 56.869 55.803 -0.227 0.000 0.840 343 Q CB -0.300 28.264 28.738 -0.290 0.000 0.898 343 Q HN 0.297 nan 8.270 nan 0.000 0.430 344 R N 1.018 121.446 120.500 -0.120 0.000 2.083 344 R HA -0.118 4.221 4.340 -0.002 0.000 0.237 344 R C 2.126 178.388 176.300 -0.064 0.000 1.137 344 R CA 1.252 57.305 56.100 -0.078 0.000 0.951 344 R CB -0.223 30.046 30.300 -0.052 0.000 0.851 344 R HN 0.270 nan 8.270 nan 0.000 0.434 345 E N 0.194 120.356 120.200 -0.063 0.000 2.085 345 E HA -0.208 4.141 4.350 -0.002 0.000 0.194 345 E C 1.888 178.465 176.600 -0.038 0.000 0.994 345 E CA 0.767 57.139 56.400 -0.046 0.000 0.801 345 E CB -0.327 29.344 29.700 -0.048 0.000 0.743 345 E HN 0.214 nan 8.360 nan 0.000 0.453 346 L N 1.193 122.383 121.223 -0.054 0.000 2.046 346 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 346 L C 2.264 179.128 176.870 -0.010 0.000 1.077 346 L CA 1.558 56.380 54.840 -0.030 0.000 0.747 346 L CB -0.569 41.449 42.059 -0.067 0.000 0.896 346 L HN 0.065 nan 8.230 nan 0.000 0.432 347 R N 0.166 120.644 120.500 -0.038 0.000 2.075 347 R HA -0.137 4.202 4.340 -0.002 0.000 0.232 347 R C 2.094 178.393 176.300 -0.003 0.000 1.126 347 R CA 0.983 57.072 56.100 -0.018 0.000 0.963 347 R CB -0.450 29.826 30.300 -0.041 0.000 0.858 347 R HN 0.431 nan 8.270 nan 0.000 0.435 348 K N 0.598 120.990 120.400 -0.014 0.000 2.097 348 K HA -0.156 4.163 4.320 -0.002 0.000 0.205 348 K C 2.058 178.660 176.600 0.003 0.000 1.050 348 K CA 1.154 57.437 56.287 -0.008 0.000 0.938 348 K CB -0.053 32.438 32.500 -0.015 0.000 0.718 348 K HN 0.284 nan 8.250 nan 0.000 0.442 349 E N 1.412 121.616 120.200 0.007 0.000 2.072 349 E HA -0.211 4.138 4.350 -0.002 0.000 0.191 349 E C 1.650 178.267 176.600 0.028 0.000 0.985 349 E CA 1.232 57.641 56.400 0.015 0.000 0.801 349 E CB 0.184 29.895 29.700 0.018 0.000 0.750 349 E HN 0.278 nan 8.360 nan 0.000 0.452 350 E N 0.180 120.405 120.200 0.042 0.000 2.051 350 E HA -0.244 4.105 4.350 -0.002 0.000 0.192 350 E C 2.046 178.672 176.600 0.043 0.000 0.991 350 E CA 1.350 57.785 56.400 0.058 0.000 0.799 350 E CB -0.047 29.708 29.700 0.091 0.000 0.748 350 E HN 0.169 nan 8.360 nan 0.000 0.449 351 E N 0.831 121.050 120.200 0.032 0.000 2.077 351 E HA -0.151 4.197 4.350 -0.002 0.000 0.193 351 E C 1.751 178.361 176.600 0.018 0.000 0.989 351 E CA 1.517 57.931 56.400 0.024 0.000 0.800 351 E CB -0.168 29.540 29.700 0.013 0.000 0.746 351 E HN 0.225 nan 8.360 nan 0.000 0.452 352 A N 0.140 122.968 122.820 0.014 0.000 2.016 352 A HA -0.013 4.305 4.320 -0.002 0.000 0.217 352 A C 2.050 179.641 177.584 0.012 0.000 1.162 352 A CA 1.244 53.287 52.037 0.010 0.000 0.662 352 A CB -0.302 18.702 19.000 0.006 0.000 0.812 352 A HN 0.173 nan 8.150 nan 0.000 0.450 353 K N -0.883 119.527 120.400 0.016 0.000 2.404 353 K HA 0.212 4.531 4.320 -0.002 0.000 0.194 353 K C 0.790 177.400 176.600 0.017 0.000 1.023 353 K CA 0.630 56.927 56.287 0.016 0.000 1.094 353 K CB -0.178 32.333 32.500 0.019 0.000 0.841 353 K HN 0.594 nan 8.250 nan 0.000 0.523 354 G N 1.734 110.546 108.800 0.021 0.000 2.246 354 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.273 354 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.273 354 G C -0.370 174.545 174.900 0.025 0.000 1.055 354 G CA 0.258 45.370 45.100 0.021 0.000 0.851 354 G HN 0.196 nan 8.290 nan 0.000 0.500 355 I N 0.708 121.300 120.570 0.037 0.000 2.603 355 I HA 0.726 4.895 4.170 -0.002 0.000 0.300 355 I C 0.499 176.659 176.117 0.072 0.000 1.017 355 I CA -0.931 60.395 61.300 0.045 0.000 1.098 355 I CB 2.235 40.263 38.000 0.046 0.000 1.279 355 I HN 0.433 nan 8.210 nan 0.000 0.437 356 S N 4.149 119.895 115.700 0.077 0.000 2.526 356 S HA 0.435 4.904 4.470 -0.002 0.000 0.293 356 S C -0.981 173.714 174.600 0.159 0.000 1.092 356 S CA -0.809 57.465 58.200 0.124 0.000 0.980 356 S CB 1.392 64.651 63.200 0.098 0.000 1.048 356 S HN 0.670 nan 8.310 nan 0.000 0.483 357 W N 3.339 124.666 121.300 0.046 0.000 2.308 357 W HA 0.196 4.855 4.660 -0.002 0.000 0.324 357 W C -0.819 175.736 176.519 0.059 0.000 1.387 357 W CA -0.001 57.372 57.345 0.047 0.000 1.250 357 W CB 0.371 29.861 29.460 0.050 0.000 1.257 357 W HN 0.749 nan 8.180 nan 0.000 0.554 358 Q N 5.089 124.586 119.800 -0.505 0.000 2.296 358 Q HA 0.198 4.537 4.340 -0.002 0.000 0.257 358 Q C -0.163 175.611 176.000 -0.377 0.000 0.942 358 Q CA -0.653 54.958 55.803 -0.321 0.000 0.939 358 Q CB 1.257 29.823 28.738 -0.286 0.000 1.198 358 Q HN 0.226 nan 8.270 nan 0.000 0.429 359 R N 1.307 121.805 120.500 -0.003 0.000 2.590 359 R HA 0.043 4.381 4.340 -0.002 0.000 0.274 359 R C 1.024 177.325 176.300 0.001 0.000 1.061 359 R CA 0.251 56.420 56.100 0.115 0.000 1.081 359 R CB 0.228 30.717 30.300 0.315 0.000 0.984 359 R HN 0.589 nan 8.270 nan 0.000 0.448 360 R N 1.406 121.858 120.500 -0.081 0.000 2.055 360 R HA 0.020 4.359 4.340 -0.002 0.000 0.226 360 R C 0.374 176.563 176.300 -0.185 0.000 1.135 360 R CA 1.246 57.156 56.100 -0.318 0.000 0.959 360 R CB 0.248 30.074 30.300 -0.790 0.000 0.854 360 R HN 0.636 nan 8.270 nan 0.000 0.431 361 W N -1.201 120.228 121.300 0.214 0.000 2.714 361 W HA 0.308 4.967 4.660 -0.002 0.000 0.353 361 W C -0.783 175.563 176.519 -0.288 0.000 0.999 361 W CA -0.447 56.892 57.345 -0.010 0.000 1.629 361 W CB 0.213 29.686 29.460 0.022 0.000 1.106 361 W HN -0.120 nan 8.180 nan 0.000 0.545 362 F N 1.323 121.535 119.950 0.437 0.000 2.588 362 F HA 0.561 5.087 4.527 -0.002 0.000 0.314 362 F C 0.324 176.428 175.800 0.507 0.000 1.069 362 F CA -0.965 57.316 58.000 0.467 0.000 0.931 362 F CB 1.491 40.753 39.000 0.437 0.000 1.260 362 F HN -0.565 nan 8.300 nan 0.000 0.465 363 K N 1.050 121.880 120.400 0.716 0.000 2.426 363 K HA 0.306 4.624 4.320 -0.002 0.000 0.251 363 K C -1.643 175.138 176.600 0.301 0.000 0.941 363 K CA -0.833 55.747 56.287 0.489 0.000 0.808 363 K CB 2.040 34.697 32.500 0.262 0.000 1.265 363 K HN 0.677 nan 8.250 nan 0.000 0.432 364 D N 1.476 121.677 120.400 -0.331 0.000 2.347 364 D HA 0.207 4.846 4.640 -0.002 0.000 0.235 364 D C -0.552 175.570 176.300 -0.297 0.000 1.149 364 D CA -0.263 53.273 54.000 -0.773 0.000 0.850 364 D CB 0.046 39.944 40.800 -1.503 0.000 1.061 364 D HN 0.069 nan 8.370 nan 0.000 0.487 365 F N 1.161 120.984 119.950 -0.213 0.000 2.410 365 F HA 0.174 4.700 4.527 -0.002 0.000 0.348 365 F C 1.000 176.809 175.800 0.014 0.000 1.106 365 F CA -0.710 57.263 58.000 -0.046 0.000 1.163 365 F CB 1.104 40.162 39.000 0.096 0.000 1.129 365 F HN 0.230 nan 8.300 nan 0.000 0.516 366 D N 2.886 123.328 120.400 0.070 0.000 2.347 366 D HA 0.073 4.712 4.640 -0.002 0.000 0.235 366 D C -0.041 176.351 176.300 0.153 0.000 1.149 366 D CA -0.085 53.963 54.000 0.079 0.000 0.850 366 D CB 0.429 41.216 40.800 -0.022 0.000 1.061 366 D HN 0.407 nan 8.370 nan 0.000 0.487 367 Y N 1.456 121.820 120.300 0.107 0.000 2.466 367 Y HA 0.071 4.620 4.550 -0.002 0.000 0.272 367 Y C 1.544 177.511 175.900 0.113 0.000 1.169 367 Y CA -0.119 58.083 58.100 0.171 0.000 1.285 367 Y CB 0.088 38.737 38.460 0.315 0.000 1.078 367 Y HN 0.229 nan 8.280 nan 0.000 0.523 368 S N -0.663 115.147 115.700 0.183 0.000 2.579 368 S HA 0.059 4.528 4.470 -0.002 0.000 0.275 368 S C 1.515 176.161 174.600 0.077 0.000 1.345 368 S CA -0.313 57.956 58.200 0.115 0.000 1.031 368 S CB 0.877 64.118 63.200 0.068 0.000 0.892 368 S HN 0.115 nan 8.310 nan 0.000 0.529 369 V N 3.538 123.491 119.914 0.066 0.000 2.490 369 V HA -0.044 4.074 4.120 -0.002 0.000 0.250 369 V C 1.283 177.392 176.094 0.026 0.000 1.061 369 V CA 1.766 64.092 62.300 0.043 0.000 1.064 369 V CB -0.640 31.206 31.823 0.038 0.000 0.670 369 V HN 0.909 nan 8.190 nan 0.000 0.461 370 T N 2.335 116.904 114.554 0.025 0.000 3.250 370 T HA 0.313 4.662 4.350 -0.002 0.000 0.391 370 T C -2.288 172.417 174.700 0.008 0.000 1.502 370 T CA -0.805 61.303 62.100 0.012 0.000 1.320 370 T CB 1.159 70.033 68.868 0.011 0.000 1.102 370 T HN 0.331 nan 8.240 nan 0.000 0.610 371 P HA 0.262 nan 4.420 nan 0.000 0.274 371 P C -0.227 177.059 177.300 -0.024 0.000 1.246 371 P CA -0.507 62.586 63.100 -0.011 0.000 0.795 371 P CB 1.123 32.810 31.700 -0.022 0.000 1.006 372 E N 0.556 120.735 120.200 -0.035 0.000 2.452 372 E HA -0.061 4.288 4.350 -0.002 0.000 0.261 372 E C 1.140 177.712 176.600 -0.047 0.000 0.987 372 E CA 0.213 56.590 56.400 -0.039 0.000 0.926 372 E CB 0.274 29.944 29.700 -0.050 0.000 0.934 372 E HN 0.418 nan 8.360 nan 0.000 0.452 373 E N 1.879 122.057 120.200 -0.038 0.000 2.209 373 E HA -0.168 4.181 4.350 -0.002 0.000 0.196 373 E C 1.601 178.170 176.600 -0.052 0.000 0.993 373 E CA 1.018 57.394 56.400 -0.040 0.000 0.819 373 E CB 0.017 29.699 29.700 -0.029 0.000 0.745 373 E HN 0.708 nan 8.360 nan 0.000 0.477 374 G N 0.388 109.153 108.800 -0.058 0.000 3.020 374 G HA2 0.305 4.264 3.960 -0.002 0.000 0.217 374 G HA3 0.305 4.264 3.960 -0.002 0.000 0.217 374 G C 0.403 175.241 174.900 -0.103 0.000 1.144 374 G CA 0.214 45.273 45.100 -0.069 0.000 0.760 374 G HN 0.242 nan 8.290 nan 0.000 0.548 375 A N 0.734 123.484 122.820 -0.117 0.000 2.386 375 A HA 0.594 4.913 4.320 -0.002 0.000 0.248 375 A C 0.154 177.594 177.584 -0.241 0.000 1.082 375 A CA -0.289 51.642 52.037 -0.177 0.000 0.789 375 A CB 0.444 19.350 19.000 -0.157 0.000 1.025 375 A HN 0.116 nan 8.150 nan 0.000 0.490 376 L N 1.681 122.657 121.223 -0.412 0.000 2.397 376 L HA 0.421 4.760 4.340 -0.002 0.000 0.271 376 L C 0.446 177.019 176.870 -0.495 0.000 1.148 376 L CA 0.129 54.604 54.840 -0.608 0.000 0.825 376 L CB 0.477 41.783 42.059 -1.255 0.000 1.117 376 L HN 0.632 nan 8.230 nan 0.000 0.456 377 V N 0.793 120.562 119.914 -0.241 0.000 2.960 377 V HA 0.707 4.826 4.120 -0.002 0.000 0.315 377 V C -2.376 173.796 176.094 0.129 0.000 1.087 377 V CA -2.008 60.260 62.300 -0.054 0.000 0.982 377 V CB 1.496 33.277 31.823 -0.071 0.000 1.039 377 V HN 0.684 nan 8.190 nan 0.000 0.437 378 P HA 0.236 nan 4.420 nan 0.000 0.271 378 P C -0.417 176.860 177.300 -0.038 0.000 1.218 378 P CA 0.019 63.046 63.100 -0.122 0.000 0.780 378 P CB 0.689 32.035 31.700 -0.591 0.000 0.901 379 E N 1.659 121.857 120.200 -0.003 0.000 2.392 379 E HA -0.012 4.337 4.350 -0.002 0.000 0.256 379 E C 1.487 178.082 176.600 -0.007 0.000 1.145 379 E CA -0.189 56.215 56.400 0.006 0.000 0.929 379 E CB 0.656 30.364 29.700 0.013 0.000 0.998 379 E HN 0.482 nan 8.360 nan 0.000 0.442 380 K N 0.763 121.160 120.400 -0.005 0.000 2.063 380 K HA -0.180 4.139 4.320 -0.002 0.000 0.208 380 K C 0.605 177.204 176.600 -0.003 0.000 1.048 380 K CA 1.830 58.113 56.287 -0.006 0.000 0.928 380 K CB -0.108 32.388 32.500 -0.007 0.000 0.713 380 K HN 0.271 nan 8.250 nan 0.000 0.442 381 D N 1.246 121.645 120.400 -0.002 0.000 2.434 381 D HA 0.019 4.658 4.640 -0.002 0.000 0.232 381 D C -0.677 175.628 176.300 0.009 0.000 1.166 381 D CA -0.461 53.538 54.000 -0.002 0.000 0.830 381 D CB -0.489 40.307 40.800 -0.007 0.000 0.960 381 D HN 0.208 nan 8.370 nan 0.000 0.497 382 D N -0.155 120.259 120.400 0.023 0.000 2.531 382 D HA -0.058 4.581 4.640 -0.002 0.000 0.239 382 D C 1.036 177.380 176.300 0.074 0.000 1.144 382 D CA 0.534 54.571 54.000 0.062 0.000 0.869 382 D CB 1.044 41.907 40.800 0.104 0.000 1.160 382 D HN -0.078 nan 8.370 nan 0.000 0.484 383 T N 3.454 118.057 114.554 0.082 0.000 2.777 383 T HA -0.168 4.180 4.350 -0.002 0.000 0.266 383 T C 1.491 176.243 174.700 0.087 0.000 1.040 383 T CA 0.722 62.860 62.100 0.063 0.000 1.141 383 T CB -0.403 68.503 68.868 0.063 0.000 0.868 383 T HN 0.532 nan 8.240 nan 0.000 0.444 384 F N 1.862 121.818 119.950 0.010 0.000 2.126 384 F HA -0.023 4.503 4.527 -0.002 0.000 0.299 384 F C 1.905 177.672 175.800 -0.055 0.000 1.096 384 F CA 0.980 58.938 58.000 -0.070 0.000 1.255 384 F CB -0.633 38.295 39.000 -0.119 0.000 0.997 384 F HN 0.057 nan 8.300 nan 0.000 0.479 385 L N 0.677 121.873 121.223 -0.044 0.000 2.042 385 L HA -0.272 4.067 4.340 -0.002 0.000 0.210 385 L C 2.655 179.405 176.870 -0.199 0.000 1.076 385 L CA 2.154 56.909 54.840 -0.141 0.000 0.749 385 L CB -0.878 41.223 42.059 0.071 0.000 0.893 385 L HN 0.236 nan 8.230 nan 0.000 0.432 386 K N 0.365 120.692 120.400 -0.121 0.000 2.103 386 K HA -0.132 4.187 4.320 -0.002 0.000 0.204 386 K C 1.964 178.465 176.600 -0.164 0.000 1.052 386 K CA 1.253 57.469 56.287 -0.119 0.000 0.945 386 K CB -0.269 32.186 32.500 -0.075 0.000 0.722 386 K HN 0.269 nan 8.250 nan 0.000 0.443 387 L N 0.870 121.977 121.223 -0.193 0.000 2.131 387 L HA 0.021 4.360 4.340 -0.002 0.000 0.206 387 L C 2.836 179.536 176.870 -0.283 0.000 1.087 387 L CA 0.874 55.596 54.840 -0.198 0.000 0.767 387 L CB -0.542 41.434 42.059 -0.139 0.000 0.917 387 L HN 0.339 nan 8.230 nan 0.000 0.441 388 A N -0.644 121.891 122.820 -0.475 0.000 1.933 388 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 388 A C 2.552 179.935 177.584 -0.335 0.000 1.175 388 A CA 1.979 53.694 52.037 -0.537 0.000 0.628 388 A CB -0.594 17.820 19.000 -0.976 0.000 0.814 388 A HN 0.350 nan 8.150 nan 0.000 0.444 389 S N -0.296 115.239 115.700 -0.276 0.000 2.356 389 S HA -0.046 4.423 4.470 -0.002 0.000 0.223 389 S C 2.193 176.696 174.600 -0.161 0.000 1.032 389 S CA 1.570 59.660 58.200 -0.183 0.000 1.005 389 S CB -0.483 62.633 63.200 -0.140 0.000 0.867 389 S HN 0.825 nan 8.310 nan 0.000 0.449 390 A N 0.869 123.592 122.820 -0.161 0.000 1.933 390 A HA 0.005 4.324 4.320 -0.002 0.000 0.218 390 A C 2.064 179.556 177.584 -0.153 0.000 1.175 390 A CA 1.616 53.571 52.037 -0.138 0.000 0.628 390 A CB -0.639 18.284 19.000 -0.127 0.000 0.814 390 A HN 0.586 nan 8.150 nan 0.000 0.444 391 L N -1.049 120.057 121.223 -0.194 0.000 2.509 391 L HA 0.189 4.528 4.340 -0.002 0.000 0.222 391 L C 0.636 177.356 176.870 -0.250 0.000 1.123 391 L CA 1.284 55.980 54.840 -0.241 0.000 0.856 391 L CB -0.709 41.179 42.059 -0.284 0.000 0.985 391 L HN 0.557 nan 8.230 nan 0.000 0.456 392 N N -0.949 117.629 118.700 -0.203 0.000 2.754 392 N HA -0.250 4.489 4.740 -0.002 0.000 0.248 392 N C -0.535 174.870 175.510 -0.176 0.000 1.093 392 N CA 0.894 53.844 53.050 -0.167 0.000 0.699 392 N CB -1.629 36.773 38.487 -0.142 0.000 1.016 392 N HN 0.357 nan 8.380 nan 0.000 0.552 393 L N 0.339 121.437 121.223 -0.208 0.000 2.326 393 L HA 0.525 4.863 4.340 -0.002 0.000 0.278 393 L C 0.579 177.377 176.870 -0.120 0.000 1.092 393 L CA -0.145 54.589 54.840 -0.176 0.000 0.810 393 L CB 1.287 43.221 42.059 -0.209 0.000 1.153 393 L HN 0.231 nan 8.230 nan 0.000 0.439 394 S N 1.466 117.145 115.700 -0.036 0.000 2.549 394 S HA 0.095 4.564 4.470 -0.002 0.000 0.286 394 S C 1.067 175.719 174.600 0.086 0.000 1.314 394 S CA 0.169 58.385 58.200 0.026 0.000 1.062 394 S CB 0.413 63.653 63.200 0.067 0.000 0.865 394 S HN 0.839 nan 8.310 nan 0.000 0.498 395 T N 1.867 116.495 114.554 0.123 0.000 3.122 395 T HA 0.298 4.647 4.350 -0.002 0.000 0.250 395 T C 0.398 175.355 174.700 0.427 0.000 1.067 395 T CA -0.214 62.058 62.100 0.288 0.000 0.966 395 T CB -0.121 68.883 68.868 0.226 0.000 1.002 395 T HN 0.536 nan 8.240 nan 0.000 0.542 396 K N 1.530 122.103 120.400 0.288 0.000 2.117 396 K HA 0.300 4.619 4.320 -0.002 0.000 0.240 396 K C -0.141 176.640 176.600 0.302 0.000 1.031 396 K CA -0.574 55.859 56.287 0.243 0.000 0.909 396 K CB 0.352 32.953 32.500 0.168 0.000 1.097 396 K HN 0.100 nan 8.250 nan 0.000 0.492 397 N N 0.499 119.338 118.700 0.231 0.000 3.111 397 N HA 0.079 4.817 4.740 -0.002 0.000 0.302 397 N C -0.804 174.966 175.510 0.433 0.000 1.317 397 N CA -0.443 52.798 53.050 0.318 0.000 1.151 397 N CB 0.367 38.963 38.487 0.182 0.000 1.456 397 N HN 0.423 nan 8.380 nan 0.000 0.547 398 A N 0.972 124.001 122.820 0.347 0.000 2.252 398 A HA 0.567 4.886 4.320 -0.002 0.000 0.305 398 A C -2.242 175.315 177.584 -0.046 0.000 1.097 398 A CA -1.602 50.586 52.037 0.251 0.000 0.849 398 A CB 0.341 19.423 19.000 0.137 0.000 1.142 398 A HN 0.095 nan 8.150 nan 0.000 0.499 399 P HA 0.059 nan 4.420 nan 0.000 0.266 399 P C -0.293 176.781 177.300 -0.376 0.000 1.193 399 P CA 0.297 62.809 63.100 -0.981 0.000 0.770 399 P CB 0.328 31.672 31.700 -0.594 0.000 0.836 400 S N 1.991 117.505 115.700 -0.310 0.000 2.563 400 S HA 0.265 4.733 4.470 -0.002 0.000 0.294 400 S C 1.569 176.186 174.600 0.028 0.000 1.279 400 S CA 1.152 59.327 58.200 -0.041 0.000 1.069 400 S CB -0.698 62.509 63.200 0.012 0.000 0.828 400 S HN 0.928 nan 8.310 nan 0.000 0.497 401 G N 2.814 111.692 108.800 0.130 0.000 2.176 401 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.253 401 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.253 401 G C 0.182 175.199 174.900 0.195 0.000 0.979 401 G CA 0.081 45.333 45.100 0.253 0.000 0.641 401 G HN 0.753 nan 8.290 nan 0.000 0.530 402 T N 2.105 116.711 114.554 0.087 0.000 2.853 402 T HA 0.474 4.823 4.350 -0.002 0.000 0.298 402 T C 0.916 175.638 174.700 0.037 0.000 0.978 402 T CA 0.237 62.372 62.100 0.058 0.000 1.152 402 T CB 0.905 69.795 68.868 0.038 0.000 0.914 402 T HN 0.358 nan 8.240 nan 0.000 0.539 403 L N 2.870 124.105 121.223 0.019 0.000 2.399 403 L HA 0.429 4.768 4.340 -0.002 0.000 0.265 403 L C 0.407 177.266 176.870 -0.019 0.000 1.089 403 L CA -1.291 53.529 54.840 -0.033 0.000 0.802 403 L CB 0.876 42.903 42.059 -0.054 0.000 1.180 403 L HN 0.304 nan 8.230 nan 0.000 0.454 404 V N 1.846 121.737 119.914 -0.038 0.000 2.540 404 V HA 0.169 4.288 4.120 -0.002 0.000 0.297 404 V C 1.122 177.208 176.094 -0.014 0.000 1.024 404 V CA 1.643 63.930 62.300 -0.021 0.000 1.105 404 V CB 0.200 32.001 31.823 -0.037 0.000 0.938 404 V HN 1.132 nan 8.190 nan 0.000 0.482 405 G N 3.903 112.704 108.800 0.002 0.000 2.254 405 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.225 405 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.225 405 G C 0.003 174.910 174.900 0.011 0.000 1.003 405 G CA -0.011 45.091 45.100 0.004 0.000 0.622 405 G HN 0.657 nan 8.290 nan 0.000 0.507 406 D N 0.402 120.811 120.400 0.014 0.000 2.378 406 D HA 0.290 4.929 4.640 -0.002 0.000 0.238 406 D C 1.444 177.761 176.300 0.029 0.000 1.180 406 D CA 0.301 54.314 54.000 0.022 0.000 0.895 406 D CB 0.765 41.582 40.800 0.027 0.000 1.192 406 D HN 0.334 nan 8.370 nan 0.000 0.438 407 K N 0.931 121.350 120.400 0.031 0.000 2.074 407 K HA -0.213 4.106 4.320 -0.002 0.000 0.209 407 K C 1.246 177.873 176.600 0.045 0.000 1.048 407 K CA 1.322 57.630 56.287 0.035 0.000 0.926 407 K CB 0.174 32.695 32.500 0.035 0.000 0.713 407 K HN 0.309 nan 8.250 nan 0.000 0.444 408 E N 0.621 120.851 120.200 0.050 0.000 2.204 408 E HA -0.196 4.153 4.350 -0.002 0.000 0.195 408 E C 1.530 178.174 176.600 0.074 0.000 0.990 408 E CA 1.304 57.744 56.400 0.066 0.000 0.821 408 E CB -0.141 29.594 29.700 0.059 0.000 0.750 408 E HN 0.487 nan 8.360 nan 0.000 0.477 409 D N 0.316 120.752 120.400 0.060 0.000 2.289 409 D HA -0.041 4.598 4.640 -0.002 0.000 0.207 409 D C 1.329 177.663 176.300 0.056 0.000 0.966 409 D CA 0.480 54.518 54.000 0.063 0.000 0.868 409 D CB 0.175 41.003 40.800 0.047 0.000 0.943 409 D HN -0.039 nan 8.370 nan 0.000 0.514 410 R N 0.123 120.652 120.500 0.047 0.000 2.334 410 R HA 0.112 4.451 4.340 -0.002 0.000 0.220 410 R C 0.428 176.754 176.300 0.045 0.000 0.917 410 R CA -0.199 55.925 56.100 0.041 0.000 1.073 410 R CB 0.168 30.487 30.300 0.032 0.000 1.056 410 R HN 0.019 nan 8.270 nan 0.000 0.506 411 K N 2.395 122.828 120.400 0.055 0.000 2.412 411 K HA -0.020 4.299 4.320 -0.002 0.000 0.281 411 K C -0.411 176.220 176.600 0.052 0.000 1.027 411 K CA 0.150 56.471 56.287 0.057 0.000 0.989 411 K CB 0.560 33.105 32.500 0.074 0.000 0.935 411 K HN 0.070 nan 8.250 nan 0.000 0.475 412 E N 3.159 123.384 120.200 0.043 0.000 2.413 412 E HA -0.092 4.257 4.350 -0.002 0.000 0.263 412 E C -0.421 176.202 176.600 0.039 0.000 1.015 412 E CA 0.364 56.786 56.400 0.037 0.000 0.916 412 E CB 0.330 30.048 29.700 0.030 0.000 0.947 412 E HN 0.791 nan 8.360 nan 0.000 0.440 413 D N 1.148 121.569 120.400 0.036 0.000 2.740 413 D HA -0.243 4.396 4.640 -0.002 0.000 0.231 413 D C -0.754 175.570 176.300 0.040 0.000 1.194 413 D CA 0.283 54.304 54.000 0.034 0.000 0.673 413 D CB -1.223 39.593 40.800 0.027 0.000 0.995 413 D HN 0.060 nan 8.370 nan 0.000 0.411 414 L N 0.960 122.214 121.223 0.051 0.000 2.309 414 L HA 0.388 4.727 4.340 -0.002 0.000 0.282 414 L C 0.664 177.569 176.870 0.058 0.000 1.036 414 L CA -0.339 54.539 54.840 0.063 0.000 0.806 414 L CB 1.748 43.859 42.059 0.087 0.000 1.220 414 L HN 0.311 nan 8.230 nan 0.000 0.429 415 S N 2.464 118.191 115.700 0.044 0.000 2.634 415 S HA 0.513 4.982 4.470 -0.002 0.000 0.261 415 S C 0.180 174.794 174.600 0.024 0.000 1.271 415 S CA -0.507 57.708 58.200 0.024 0.000 0.985 415 S CB 0.909 64.105 63.200 -0.007 0.000 0.968 415 S HN 0.650 nan 8.310 nan 0.000 0.568 416 S N 0.392 116.084 115.700 -0.012 0.000 2.472 416 S HA 0.369 4.837 4.470 -0.002 0.000 0.191 416 S C -0.634 173.831 174.600 -0.225 0.000 1.244 416 S CA -0.528 57.639 58.200 -0.055 0.000 1.227 416 S CB -0.485 62.801 63.200 0.143 0.000 1.381 416 S HN 0.602 nan 8.310 nan 0.000 0.394 417 I N 3.013 123.363 120.570 -0.367 0.000 2.336 417 I HA 0.422 4.591 4.170 -0.002 0.000 0.292 417 I C -0.337 175.393 176.117 -0.644 0.000 0.991 417 I CA -0.432 60.645 61.300 -0.371 0.000 1.227 417 I CB 0.782 38.605 38.000 -0.294 0.000 1.366 417 I HN 0.315 nan 8.210 nan 0.000 0.466 418 H N 4.324 123.303 119.070 -0.151 0.000 2.600 418 H HA 0.238 4.793 4.556 -0.002 0.000 0.357 418 H C -1.320 173.793 175.328 -0.359 0.000 1.106 418 H CA -0.792 55.079 56.048 -0.295 0.000 1.193 418 H CB 1.438 31.108 29.762 -0.153 0.000 1.594 418 H HN 0.489 nan 8.280 nan 0.000 0.526 419 W N 2.753 123.787 121.300 -0.443 0.000 2.272 419 W HA 0.377 5.036 4.660 -0.002 0.000 0.318 419 W C 0.510 177.083 176.519 0.090 0.000 1.255 419 W CA -0.352 56.909 57.345 -0.140 0.000 1.200 419 W CB 0.764 30.031 29.460 -0.320 0.000 1.170 419 W HN 0.175 nan 8.180 nan 0.000 0.549 420 R N 3.038 123.831 120.500 0.488 0.000 2.628 420 R HA 0.321 4.660 4.340 -0.002 0.000 0.288 420 R C -1.059 175.554 176.300 0.521 0.000 0.980 420 R CA -1.419 54.887 56.100 0.343 0.000 0.891 420 R CB 1.425 31.643 30.300 -0.137 0.000 1.188 420 R HN 0.405 nan 8.270 nan 0.000 0.450 421 F N 2.583 122.695 119.950 0.269 0.000 2.484 421 F HA 0.122 4.648 4.527 -0.002 0.000 0.360 421 F C -0.030 175.732 175.800 -0.064 0.000 1.101 421 F CA 0.070 58.028 58.000 -0.069 0.000 1.251 421 F CB 0.797 39.767 39.000 -0.049 0.000 1.132 421 F HN 0.181 nan 8.300 nan 0.000 0.570 422 Q N 6.045 125.415 119.800 -0.718 0.000 2.508 422 Q HA 0.155 4.493 4.340 -0.002 0.000 0.247 422 Q C 0.977 176.380 176.000 -0.996 0.000 1.047 422 Q CA -0.517 54.947 55.803 -0.564 0.000 0.783 422 Q CB 1.338 29.979 28.738 -0.162 0.000 1.172 422 Q HN 0.769 nan 8.270 nan 0.000 0.515 423 R N 2.256 122.043 120.500 -1.187 0.000 2.117 423 R HA -0.215 4.124 4.340 -0.002 0.000 0.243 423 R C 0.822 176.907 176.300 -0.359 0.000 1.143 423 R CA 2.001 57.559 56.100 -0.903 0.000 0.968 423 R CB 0.285 30.301 30.300 -0.472 0.000 0.863 423 R HN 0.417 nan 8.270 nan 0.000 0.444 424 E N 0.171 120.217 120.200 -0.257 0.000 2.118 424 E HA -0.149 4.199 4.350 -0.002 0.000 0.195 424 E C 1.950 178.508 176.600 -0.069 0.000 0.992 424 E CA 1.463 57.787 56.400 -0.127 0.000 0.804 424 E CB -0.332 29.313 29.700 -0.091 0.000 0.741 424 E HN 0.352 nan 8.360 nan 0.000 0.458 425 L N -0.229 120.965 121.223 -0.048 0.000 2.141 425 L HA -0.102 4.237 4.340 -0.002 0.000 0.209 425 L C 2.335 179.358 176.870 0.254 0.000 1.094 425 L CA 0.988 55.898 54.840 0.117 0.000 0.763 425 L CB -0.411 41.761 42.059 0.188 0.000 0.908 425 L HN 0.405 nan 8.230 nan 0.000 0.437 426 W N 1.508 122.757 121.300 -0.085 0.000 2.453 426 W HA -0.144 4.515 4.660 -0.002 0.000 0.289 426 W C 1.730 178.206 176.519 -0.071 0.000 1.215 426 W CA 0.821 58.061 57.345 -0.175 0.000 1.297 426 W CB 0.080 29.394 29.460 -0.242 0.000 1.113 426 W HN 0.213 nan 8.180 nan 0.000 0.551 427 D N 0.903 121.192 120.400 -0.186 0.000 2.149 427 D HA -0.231 4.408 4.640 -0.002 0.000 0.198 427 D C 1.662 177.817 176.300 -0.242 0.000 0.990 427 D CA 1.950 55.792 54.000 -0.262 0.000 0.839 427 D CB -0.484 40.241 40.800 -0.126 0.000 0.948 427 D HN 0.568 nan 8.370 nan 0.000 0.460 428 E N 0.921 121.038 120.200 -0.138 0.000 2.444 428 E HA 0.037 4.386 4.350 -0.002 0.000 0.191 428 E C 0.191 176.749 176.600 -0.071 0.000 1.041 428 E CA -0.318 56.026 56.400 -0.093 0.000 0.883 428 E CB 0.024 29.698 29.700 -0.042 0.000 1.024 428 E HN -0.042 nan 8.360 nan 0.000 0.470 429 E N 3.115 123.243 120.200 -0.121 0.000 2.417 429 E HA -0.097 4.252 4.350 -0.002 0.000 0.261 429 E C 0.657 177.211 176.600 -0.077 0.000 1.000 429 E CA 0.127 56.516 56.400 -0.018 0.000 0.919 429 E CB 0.748 30.400 29.700 -0.081 0.000 0.955 429 E HN 0.188 nan 8.360 nan 0.000 0.455 430 K N 3.616 124.019 120.400 0.004 0.000 2.358 430 K HA 0.181 4.500 4.320 -0.002 0.000 0.200 430 K C 0.347 176.965 176.600 0.031 0.000 1.030 430 K CA 0.267 56.551 56.287 -0.005 0.000 1.097 430 K CB 0.685 33.186 32.500 0.001 0.000 0.862 430 K HN 0.464 nan 8.250 nan 0.000 0.534 431 E N 0.357 120.601 120.200 0.073 0.000 2.406 431 E HA 0.241 4.590 4.350 -0.002 0.000 0.204 431 E C 0.028 176.714 176.600 0.144 0.000 0.820 431 E CA -0.250 56.221 56.400 0.119 0.000 1.136 431 E CB 0.667 30.467 29.700 0.166 0.000 1.129 431 E HN 0.009 nan 8.360 nan 0.000 0.530 432 I N 3.113 123.781 120.570 0.164 0.000 2.529 432 I HA 0.118 4.287 4.170 -0.002 0.000 0.284 432 I C 0.426 176.681 176.117 0.229 0.000 1.082 432 I CA -0.126 61.320 61.300 0.243 0.000 1.406 432 I CB 0.603 38.901 38.000 0.497 0.000 1.405 432 I HN -0.113 nan 8.210 nan 0.000 0.548 433 V N 5.317 125.363 119.914 0.219 0.000 3.158 433 V HA 0.669 4.788 4.120 -0.002 0.000 0.311 433 V C -0.406 175.804 176.094 0.195 0.000 1.181 433 V CA -0.946 61.464 62.300 0.184 0.000 1.054 433 V CB 2.268 34.152 31.823 0.102 0.000 1.085 433 V HN 0.539 nan 8.190 nan 0.000 0.446 434 L N 0.000 121.320 121.223 0.162 0.000 2.949 434 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 434 L CA 0.000 54.887 54.840 0.079 0.000 0.813 434 L CB 0.000 42.104 42.059 0.075 0.000 0.961 434 L HN 0.000 nan 8.230 nan 0.000 0.502