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 2qgy_1_A DATA FIRST_RESID 3 DATA SEQUENCE NQDISIGKLS RLKIWITDNH LSDDQWSNTK KFIIIKITTE DGIEGWGEAF DATA SEQUENCE SINFREKGIA IIIKELFREI SNIPNLSIKS FYNKISLLSD GHRGLDFSSA DATA SEQUENCE TSAIEIALWD ISGKLKNLPL NSLLTKSPKP NVPIYATCWS DLKKDTNDYL DATA SEQUENCE RQIEKFYGKK YGGIKIYPML DSLSISIQFV EKVREIVGDE LPLMLDLAVP DATA SEQUENCE EDLDQTKSFL KEVSSFNPYW IEEPVDGENI SLLTEIKNTF NMKVVTGEKQ DATA SEQUENCE SGLVHFRELI SRNAADIFNP DISGMGGLID IIEISNEASN NGIFISPHCW DATA SEQUENCE NSMSVSASAM LHVCSSIPNS EKAEIFPDYI NFSKKFCELP FDIIDNKAHI DATA SEQUENCE NKSAGLGIVI HEDILSELSI YSLDEK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.479 175.510 -0.051 0.000 1.280 3 N CA 0.000 53.082 53.050 0.054 0.000 0.885 3 N CB 0.000 38.578 38.487 0.152 0.000 1.341 4 Q N 0.128 119.893 119.800 -0.059 0.000 2.472 4 Q HA 0.084 4.423 4.340 -0.001 0.000 0.208 4 Q C -0.278 175.634 176.000 -0.148 0.000 0.958 4 Q CA 0.936 56.612 55.803 -0.212 0.000 0.932 4 Q CB 0.012 28.683 28.738 -0.113 0.000 1.007 4 Q HN -0.003 nan 8.270 nan 0.000 0.508 5 D N 1.105 121.458 120.400 -0.078 0.000 2.339 5 D HA 0.181 4.821 4.640 -0.001 0.000 0.217 5 D C 0.235 176.502 176.300 -0.055 0.000 1.050 5 D CA -0.037 53.932 54.000 -0.052 0.000 0.856 5 D CB 0.216 41.002 40.800 -0.023 0.000 0.922 5 D HN 0.300 nan 8.370 nan 0.000 0.518 6 I N 1.287 121.811 120.570 -0.077 0.000 2.821 6 I HA -0.136 4.033 4.170 -0.001 0.000 0.294 6 I C 0.984 177.063 176.117 -0.063 0.000 1.210 6 I CA 0.375 61.638 61.300 -0.062 0.000 1.430 6 I CB 0.371 38.328 38.000 -0.071 0.000 1.356 6 I HN -0.183 nan 8.210 nan 0.000 0.563 7 S N 6.275 121.952 115.700 -0.040 0.000 2.481 7 S HA 0.311 4.780 4.470 -0.001 0.000 0.276 7 S C 0.966 175.543 174.600 -0.038 0.000 1.247 7 S CA -0.419 57.760 58.200 -0.035 0.000 1.053 7 S CB 0.403 63.590 63.200 -0.022 0.000 0.925 7 S HN 0.498 nan 8.310 nan 0.000 0.491 8 I N 4.242 124.786 120.570 -0.044 0.000 3.172 8 I HA 0.302 4.471 4.170 -0.001 0.000 0.278 8 I C 1.412 177.510 176.117 -0.032 0.000 1.174 8 I CA 0.648 61.921 61.300 -0.044 0.000 1.445 8 I CB -0.383 37.579 38.000 -0.064 0.000 1.175 8 I HN 0.912 nan 8.210 nan 0.000 0.447 9 G N 1.473 110.255 108.800 -0.029 0.000 2.587 9 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.212 9 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.212 9 G C -0.418 174.463 174.900 -0.031 0.000 1.327 9 G CA -0.730 44.355 45.100 -0.025 0.000 0.898 9 G HN 0.111 nan 8.290 nan 0.000 0.551 10 K N -0.245 120.136 120.400 -0.032 0.000 2.202 10 K HA 0.487 4.807 4.320 -0.001 0.000 0.264 10 K C 0.381 176.956 176.600 -0.041 0.000 1.010 10 K CA -0.175 56.084 56.287 -0.046 0.000 0.940 10 K CB 0.618 33.091 32.500 -0.044 0.000 0.983 10 K HN 0.404 nan 8.250 nan 0.000 0.475 11 L N 1.456 122.638 121.223 -0.069 0.000 2.325 11 L HA 0.140 4.480 4.340 -0.001 0.000 0.279 11 L C 1.310 178.193 176.870 0.022 0.000 1.054 11 L CA -0.201 54.632 54.840 -0.011 0.000 0.804 11 L CB 1.639 43.690 42.059 -0.013 0.000 1.200 11 L HN 0.804 nan 8.230 nan 0.000 0.436 12 S N 1.413 117.179 115.700 0.110 0.000 2.564 12 S HA 0.204 4.674 4.470 -0.001 0.000 0.231 12 S C 0.594 175.321 174.600 0.211 0.000 1.067 12 S CA -0.346 57.922 58.200 0.112 0.000 0.908 12 S CB 0.490 63.717 63.200 0.045 0.000 0.809 12 S HN 0.666 nan 8.310 nan 0.000 0.491 13 R N -0.182 120.446 120.500 0.215 0.000 2.651 13 R HA 0.663 5.003 4.340 -0.001 0.000 0.278 13 R C -2.461 173.659 176.300 -0.299 0.000 1.010 13 R CA -0.811 55.300 56.100 0.017 0.000 0.896 13 R CB 1.818 32.080 30.300 -0.062 0.000 1.211 13 R HN 0.293 nan 8.270 nan 0.000 0.456 14 L N 2.790 123.627 121.223 -0.644 0.000 2.385 14 L HA 0.618 4.957 4.340 -0.001 0.000 0.273 14 L C -1.538 175.008 176.870 -0.540 0.000 0.990 14 L CA -0.441 53.897 54.840 -0.836 0.000 0.821 14 L CB 1.611 42.790 42.059 -1.467 0.000 1.279 14 L HN 0.506 nan 8.230 nan 0.000 0.412 15 K N 4.653 124.753 120.400 -0.500 0.000 2.324 15 K HA 0.762 5.081 4.320 -0.001 0.000 0.253 15 K C -1.688 174.580 176.600 -0.553 0.000 0.932 15 K CA -0.323 55.600 56.287 -0.606 0.000 0.799 15 K CB 1.338 33.379 32.500 -0.765 0.000 1.154 15 K HN 0.630 nan 8.250 nan 0.000 0.425 16 I N 3.268 123.500 120.570 -0.565 0.000 2.582 16 I HA 0.474 4.643 4.170 -0.001 0.000 0.292 16 I C -0.744 175.189 176.117 -0.307 0.000 1.066 16 I CA -0.769 60.386 61.300 -0.243 0.000 1.053 16 I CB 1.580 39.541 38.000 -0.065 0.000 1.241 16 I HN 0.371 nan 8.210 nan 0.000 0.421 17 W N 6.397 127.728 121.300 0.052 0.000 2.632 17 W HA 0.583 5.243 4.660 0.000 0.000 0.328 17 W C -0.760 175.814 176.519 0.091 0.000 1.044 17 W CA -0.656 56.726 57.345 0.061 0.000 1.225 17 W CB 2.081 31.555 29.460 0.023 0.000 1.396 17 W HN 0.172 nan 8.180 nan 0.000 0.499 18 I N 2.999 123.767 120.570 0.329 0.000 2.355 18 I HA 0.099 4.268 4.170 -0.001 0.000 0.288 18 I C 0.794 177.000 176.117 0.148 0.000 0.999 18 I CA -0.451 60.963 61.300 0.190 0.000 1.163 18 I CB 1.607 39.666 38.000 0.099 0.000 1.316 18 I HN 0.230 nan 8.210 nan 0.000 0.454 19 T N 0.863 115.480 114.554 0.106 0.000 2.918 19 T HA 0.136 4.485 4.350 -0.001 0.000 0.302 19 T C -0.012 174.668 174.700 -0.034 0.000 1.045 19 T CA -0.694 61.465 62.100 0.097 0.000 1.114 19 T CB 1.522 70.504 68.868 0.190 0.000 0.965 19 T HN 0.385 nan 8.240 nan 0.000 0.540 20 D N 0.889 121.276 120.400 -0.022 0.000 2.371 20 D HA 0.158 4.798 4.640 -0.001 0.000 0.242 20 D C 0.102 176.111 176.300 -0.485 0.000 1.218 20 D CA -0.407 53.432 54.000 -0.269 0.000 0.945 20 D CB 0.302 40.895 40.800 -0.344 0.000 1.137 20 D HN 0.660 nan 8.370 nan 0.000 0.464 21 N N 0.993 119.395 118.700 -0.496 0.000 2.492 21 N HA 0.140 4.879 4.740 -0.001 0.000 0.260 21 N C -0.326 174.791 175.510 -0.656 0.000 1.215 21 N CA 0.312 53.066 53.050 -0.495 0.000 0.923 21 N CB 0.548 38.837 38.487 -0.331 0.000 1.092 21 N HN 0.315 nan 8.380 nan 0.000 0.448 22 H N 0.295 119.194 119.070 -0.285 0.000 2.949 22 H HA 0.360 4.915 4.556 -0.001 0.000 0.356 22 H C -0.418 174.804 175.328 -0.178 0.000 1.212 22 H CA -0.698 55.242 56.048 -0.180 0.000 1.136 22 H CB 1.074 30.775 29.762 -0.102 0.000 1.869 22 H HN 0.201 nan 8.280 nan 0.000 0.556 23 L N 1.817 123.090 121.223 0.083 0.000 2.380 23 L HA 0.120 4.459 4.340 -0.001 0.000 0.273 23 L C 1.115 178.040 176.870 0.093 0.000 1.138 23 L CA -0.230 54.650 54.840 0.065 0.000 0.832 23 L CB 0.828 42.941 42.059 0.090 0.000 1.124 23 L HN 0.637 nan 8.230 nan 0.000 0.454 24 S N 1.271 117.050 115.700 0.132 0.000 2.652 24 S HA 0.190 4.659 4.470 -0.001 0.000 0.267 24 S C -0.297 174.483 174.600 0.300 0.000 1.201 24 S CA -1.071 57.278 58.200 0.249 0.000 0.996 24 S CB 0.688 64.157 63.200 0.448 0.000 1.054 24 S HN 0.507 nan 8.310 nan 0.000 0.561 25 D N 1.585 122.197 120.400 0.353 0.000 2.488 25 D HA 0.125 4.764 4.640 -0.001 0.000 0.238 25 D C 0.161 176.625 176.300 0.272 0.000 1.138 25 D CA 0.889 55.060 54.000 0.284 0.000 0.873 25 D CB -0.235 40.725 40.800 0.267 0.000 1.183 25 D HN 0.573 nan 8.370 nan 0.000 0.458 26 D N 1.769 122.291 120.400 0.203 0.000 2.983 26 D HA -0.239 4.401 4.640 -0.001 0.000 0.225 26 D C -0.016 176.406 176.300 0.204 0.000 1.174 26 D CA 0.717 54.827 54.000 0.182 0.000 0.831 26 D CB -1.070 39.834 40.800 0.173 0.000 1.104 26 D HN 0.511 nan 8.370 nan 0.000 0.421 27 Q N -2.689 117.228 119.800 0.195 0.000 2.481 27 Q HA -0.236 4.103 4.340 -0.001 0.000 0.272 27 Q C 0.919 177.016 176.000 0.163 0.000 1.157 27 Q CA 1.454 57.346 55.803 0.148 0.000 0.935 27 Q CB -2.331 26.462 28.738 0.091 0.000 1.338 27 Q HN 0.824 nan 8.270 nan 0.000 0.494 28 W N -0.576 120.760 121.300 0.059 0.000 2.418 28 W HA 0.118 4.777 4.660 -0.001 0.000 0.292 28 W C 0.489 177.006 176.519 -0.003 0.000 1.213 28 W CA 1.480 58.835 57.345 0.017 0.000 1.283 28 W CB 0.411 29.911 29.460 0.067 0.000 1.119 28 W HN 0.270 nan 8.180 nan 0.000 0.542 29 S N 0.080 115.748 115.700 -0.054 0.000 2.656 29 S HA 0.317 4.786 4.470 -0.001 0.000 0.273 29 S C -0.910 173.708 174.600 0.030 0.000 1.168 29 S CA -0.777 57.345 58.200 -0.129 0.000 0.817 29 S CB 0.834 64.061 63.200 0.044 0.000 1.146 29 S HN 0.032 nan 8.310 nan 0.000 0.475 30 N N 2.198 120.908 118.700 0.017 0.000 2.499 30 N HA 0.261 5.000 4.740 -0.001 0.000 0.281 30 N C -0.224 175.319 175.510 0.056 0.000 1.098 30 N CA -0.087 52.960 53.050 -0.004 0.000 0.979 30 N CB 1.210 39.667 38.487 -0.049 0.000 1.121 30 N HN 0.751 nan 8.380 nan 0.000 0.466 31 T N -1.325 113.128 114.554 -0.167 0.000 2.926 31 T HA 0.147 4.497 4.350 -0.001 0.000 0.307 31 T C 0.628 175.030 174.700 -0.496 0.000 1.059 31 T CA -0.572 61.254 62.100 -0.456 0.000 1.122 31 T CB 0.577 68.834 68.868 -1.017 0.000 0.972 31 T HN 0.456 nan 8.240 nan 0.000 0.545 32 K N 1.857 121.909 120.400 -0.580 0.000 2.149 32 K HA 0.265 4.584 4.320 -0.001 0.000 0.245 32 K C -0.270 175.687 176.600 -1.072 0.000 1.024 32 K CA -0.936 54.942 56.287 -0.682 0.000 0.899 32 K CB 0.537 32.533 32.500 -0.841 0.000 1.038 32 K HN 0.518 nan 8.250 nan 0.000 0.496 33 K N 1.234 121.188 120.400 -0.744 0.000 2.368 33 K HA 0.115 4.434 4.320 -0.001 0.000 0.282 33 K C -0.773 175.455 176.600 -0.619 0.000 1.035 33 K CA -0.089 55.821 56.287 -0.628 0.000 0.973 33 K CB 0.145 32.416 32.500 -0.381 0.000 0.957 33 K HN 0.280 nan 8.250 nan 0.000 0.474 34 F N 2.307 122.161 119.950 -0.160 0.000 2.432 34 F HA 0.452 4.978 4.527 -0.001 0.000 0.329 34 F C 0.525 176.299 175.800 -0.044 0.000 1.076 34 F CA -1.157 56.772 58.000 -0.119 0.000 1.018 34 F CB 0.777 39.753 39.000 -0.040 0.000 1.201 34 F HN 0.226 nan 8.300 nan 0.000 0.489 35 I N 3.847 124.529 120.570 0.188 0.000 2.420 35 I HA 0.386 4.555 4.170 -0.001 0.000 0.282 35 I C -0.885 175.358 176.117 0.210 0.000 1.019 35 I CA -0.113 61.282 61.300 0.158 0.000 1.130 35 I CB 0.984 39.031 38.000 0.079 0.000 1.262 35 I HN 0.369 nan 8.210 nan 0.000 0.454 36 I N 7.168 127.909 120.570 0.286 0.000 2.474 36 I HA 0.530 4.699 4.170 -0.001 0.000 0.294 36 I C -0.283 176.112 176.117 0.464 0.000 1.005 36 I CA -0.821 60.690 61.300 0.350 0.000 1.113 36 I CB 2.179 40.364 38.000 0.308 0.000 1.289 36 I HN 0.504 nan 8.210 nan 0.000 0.436 37 I N 2.909 123.702 120.570 0.370 0.000 2.740 37 I HA 0.631 4.800 4.170 -0.001 0.000 0.303 37 I C -1.143 175.017 176.117 0.072 0.000 1.044 37 I CA -0.743 60.683 61.300 0.209 0.000 1.064 37 I CB 2.237 40.268 38.000 0.051 0.000 1.249 37 I HN 0.531 nan 8.210 nan 0.000 0.433 38 K N 5.602 125.886 120.400 -0.193 0.000 2.471 38 K HA 0.614 4.934 4.320 -0.001 0.000 0.252 38 K C -1.813 174.548 176.600 -0.398 0.000 0.938 38 K CA -0.622 55.321 56.287 -0.573 0.000 0.796 38 K CB 2.031 33.951 32.500 -0.966 0.000 1.161 38 K HN 0.747 nan 8.250 nan 0.000 0.425 39 I N 2.960 123.337 120.570 -0.322 0.000 2.441 39 I HA 0.265 4.434 4.170 -0.001 0.000 0.295 39 I C -0.432 175.589 176.117 -0.160 0.000 0.994 39 I CA -0.712 60.466 61.300 -0.204 0.000 1.144 39 I CB 2.286 40.232 38.000 -0.089 0.000 1.314 39 I HN 0.562 nan 8.210 nan 0.000 0.445 40 T N 3.360 117.857 114.554 -0.096 0.000 2.779 40 T HA 0.343 4.692 4.350 -0.001 0.000 0.280 40 T C 0.205 174.908 174.700 0.005 0.000 0.987 40 T CA -0.666 61.400 62.100 -0.056 0.000 0.966 40 T CB 1.404 70.236 68.868 -0.060 0.000 0.933 40 T HN 0.722 nan 8.240 nan 0.000 0.442 41 T N 0.023 114.575 114.554 -0.003 0.000 2.788 41 T HA 0.290 4.640 4.350 -0.001 0.000 0.280 41 T C 1.280 175.982 174.700 0.004 0.000 0.984 41 T CA -0.626 61.477 62.100 0.005 0.000 0.972 41 T CB 0.896 69.759 68.868 -0.009 0.000 1.039 41 T HN 0.644 nan 8.240 nan 0.000 0.530 42 E N -0.125 120.075 120.200 0.000 0.000 2.160 42 E HA -0.172 4.178 4.350 -0.001 0.000 0.195 42 E C 0.922 177.520 176.600 -0.003 0.000 0.991 42 E CA 1.222 57.621 56.400 -0.002 0.000 0.810 42 E CB -0.072 29.623 29.700 -0.008 0.000 0.742 42 E HN 0.620 nan 8.360 nan 0.000 0.466 43 D N -1.269 119.128 120.400 -0.004 0.000 2.349 43 D HA 0.057 4.696 4.640 -0.001 0.000 0.224 43 D C 0.965 177.264 176.300 -0.001 0.000 1.029 43 D CA 0.894 54.892 54.000 -0.003 0.000 0.879 43 D CB 0.707 41.505 40.800 -0.004 0.000 0.906 43 D HN 0.365 nan 8.370 nan 0.000 0.528 44 G N 0.720 109.518 108.800 -0.002 0.000 2.141 44 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.231 44 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.231 44 G C 0.195 175.095 174.900 -0.000 0.000 0.984 44 G CA -0.417 44.682 45.100 -0.001 0.000 0.660 44 G HN 0.228 nan 8.290 nan 0.000 0.525 45 I N 1.263 121.832 120.570 -0.002 0.000 2.395 45 I HA 0.344 4.514 4.170 -0.001 0.000 0.289 45 I C 0.564 176.673 176.117 -0.014 0.000 1.023 45 I CA -0.356 60.946 61.300 0.002 0.000 1.350 45 I CB 0.888 38.890 38.000 0.004 0.000 1.409 45 I HN 0.183 nan 8.210 nan 0.000 0.507 46 E N 3.969 124.164 120.200 -0.008 0.000 2.175 46 E HA 0.615 4.964 4.350 -0.001 0.000 0.278 46 E C -0.010 176.564 176.600 -0.043 0.000 0.969 46 E CA -0.551 55.812 56.400 -0.062 0.000 0.796 46 E CB 2.212 31.885 29.700 -0.045 0.000 1.104 46 E HN 0.812 nan 8.360 nan 0.000 0.395 47 G N 2.493 111.215 108.800 -0.130 0.000 2.542 47 G HA2 0.452 4.412 3.960 -0.001 0.000 0.311 47 G HA3 0.452 4.412 3.960 -0.001 0.000 0.311 47 G C -1.683 173.133 174.900 -0.140 0.000 1.298 47 G CA -0.648 44.430 45.100 -0.036 0.000 0.973 47 G HN 0.378 nan 8.290 nan 0.000 0.487 48 W N 0.794 122.134 121.300 0.066 0.000 2.520 48 W HA 0.666 5.326 4.660 -0.001 0.000 0.323 48 W C 0.472 177.043 176.519 0.087 0.000 1.062 48 W CA -0.224 57.171 57.345 0.084 0.000 1.215 48 W CB 2.705 32.212 29.460 0.079 0.000 1.340 48 W HN 0.795 nan 8.180 nan 0.000 0.516 49 G N 1.147 110.144 108.800 0.329 0.000 2.680 49 G HA2 0.660 4.620 3.960 -0.001 0.000 0.290 49 G HA3 0.660 4.620 3.960 -0.001 0.000 0.290 49 G C -1.945 173.106 174.900 0.252 0.000 1.355 49 G CA -0.720 44.521 45.100 0.236 0.000 0.903 49 G HN 0.375 nan 8.290 nan 0.000 0.474 50 E N -0.721 119.600 120.200 0.203 0.000 2.304 50 E HA 0.588 4.937 4.350 -0.001 0.000 0.277 50 E C -0.700 176.004 176.600 0.173 0.000 0.898 50 E CA -0.844 55.669 56.400 0.189 0.000 0.764 50 E CB 2.034 31.835 29.700 0.168 0.000 1.216 50 E HN 0.784 nan 8.360 nan 0.000 0.419 51 A N 3.458 126.374 122.820 0.159 0.000 2.312 51 A HA 0.501 4.820 4.320 -0.001 0.000 0.326 51 A C -0.899 176.791 177.584 0.177 0.000 1.172 51 A CA -0.573 51.560 52.037 0.161 0.000 0.821 51 A CB 0.371 19.439 19.000 0.113 0.000 1.166 51 A HN 0.635 nan 8.150 nan 0.000 0.493 52 F N 3.617 123.628 119.950 0.101 0.000 2.533 52 F HA 0.359 4.885 4.527 -0.001 0.000 0.378 52 F C 0.912 176.750 175.800 0.063 0.000 1.070 52 F CA 0.131 58.192 58.000 0.102 0.000 1.172 52 F CB 0.339 39.427 39.000 0.145 0.000 1.085 52 F HN 0.533 nan 8.300 nan 0.000 0.552 53 S N 6.811 122.085 115.700 -0.710 0.000 2.585 53 S HA 0.770 5.240 4.470 -0.001 0.000 0.277 53 S C -0.568 173.595 174.600 -0.729 0.000 1.241 53 S CA -0.776 57.101 58.200 -0.538 0.000 1.041 53 S CB 1.444 64.424 63.200 -0.367 0.000 0.987 53 S HN 0.600 nan 8.310 nan 0.000 0.512 54 I N 1.795 122.152 120.570 -0.355 0.000 2.533 54 I HA 0.340 4.510 4.170 -0.001 0.000 0.290 54 I C 0.202 176.251 176.117 -0.113 0.000 1.056 54 I CA -0.690 60.501 61.300 -0.180 0.000 1.057 54 I CB 1.904 39.912 38.000 0.013 0.000 1.240 54 I HN 0.777 nan 8.210 nan 0.000 0.423 55 N N 4.875 123.536 118.700 -0.065 0.000 2.357 55 N HA -0.018 4.722 4.740 -0.001 0.000 0.257 55 N C -0.112 175.416 175.510 0.030 0.000 1.250 55 N CA 0.510 53.491 53.050 -0.114 0.000 0.862 55 N CB 0.265 38.743 38.487 -0.014 0.000 1.066 55 N HN 0.601 nan 8.380 nan 0.000 0.468 56 F N 0.609 120.525 119.950 -0.057 0.000 2.748 56 F HA -0.256 4.270 4.527 -0.001 0.000 0.370 56 F C 1.203 176.971 175.800 -0.054 0.000 0.620 56 F CA 0.714 58.684 58.000 -0.049 0.000 1.233 56 F CB -1.111 37.874 39.000 -0.024 0.000 1.708 56 F HN 0.675 nan 8.300 nan 0.000 0.298 57 R N -0.700 119.825 120.500 0.041 0.000 2.509 57 R HA 0.217 4.557 4.340 -0.001 0.000 0.297 57 R C 1.373 177.640 176.300 -0.055 0.000 0.951 57 R CA 0.272 56.382 56.100 0.017 0.000 1.103 57 R CB 0.097 30.426 30.300 0.049 0.000 1.283 57 R HN 0.218 nan 8.270 nan 0.000 0.534 58 E N 1.440 121.568 120.200 -0.121 0.000 2.058 58 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 58 E C 1.262 177.740 176.600 -0.203 0.000 0.997 58 E CA 1.357 57.659 56.400 -0.164 0.000 0.801 58 E CB 0.069 29.643 29.700 -0.209 0.000 0.746 58 E HN 0.158 nan 8.360 nan 0.000 0.450 59 K N -0.108 120.127 120.400 -0.275 0.000 2.097 59 K HA -0.041 4.279 4.320 -0.001 0.000 0.205 59 K C 2.277 178.760 176.600 -0.194 0.000 1.050 59 K CA 1.050 57.093 56.287 -0.408 0.000 0.938 59 K CB -0.321 31.911 32.500 -0.447 0.000 0.718 59 K HN 0.239 nan 8.250 nan 0.000 0.442 60 G N 1.770 110.512 108.800 -0.098 0.000 2.418 60 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 60 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 60 G C 1.527 176.428 174.900 0.002 0.000 1.158 60 G CA 0.678 45.763 45.100 -0.024 0.000 0.771 60 G HN 0.129 nan 8.290 nan 0.000 0.545 61 I N 1.393 121.959 120.570 -0.006 0.000 2.179 61 I HA -0.181 3.988 4.170 -0.001 0.000 0.242 61 I C 3.309 179.439 176.117 0.021 0.000 1.088 61 I CA 1.021 62.335 61.300 0.023 0.000 1.357 61 I CB -0.237 37.773 38.000 0.016 0.000 1.051 61 I HN 0.244 nan 8.210 nan 0.000 0.409 62 A N 1.041 123.852 122.820 -0.016 0.000 1.908 62 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 62 A C 2.237 179.850 177.584 0.047 0.000 1.181 62 A CA 1.462 53.509 52.037 0.016 0.000 0.627 62 A CB -0.629 18.372 19.000 0.003 0.000 0.818 62 A HN 0.321 nan 8.150 nan 0.000 0.445 63 I N -0.018 120.574 120.570 0.036 0.000 2.286 63 I HA -0.218 3.952 4.170 -0.001 0.000 0.248 63 I C 2.398 178.563 176.117 0.079 0.000 1.115 63 I CA 1.168 62.506 61.300 0.062 0.000 1.392 63 I CB -1.174 36.855 38.000 0.048 0.000 1.065 63 I HN 0.322 nan 8.210 nan 0.000 0.418 64 I N 0.566 121.187 120.570 0.084 0.000 2.179 64 I HA -0.301 3.868 4.170 -0.001 0.000 0.242 64 I C 2.552 178.740 176.117 0.118 0.000 1.088 64 I CA 1.403 62.775 61.300 0.121 0.000 1.357 64 I CB -0.262 37.831 38.000 0.155 0.000 1.051 64 I HN 0.082 nan 8.210 nan 0.000 0.409 65 I N 0.799 121.422 120.570 0.089 0.000 2.151 65 I HA -0.368 3.802 4.170 -0.001 0.000 0.243 65 I C 2.651 178.843 176.117 0.125 0.000 1.080 65 I CA 1.617 62.972 61.300 0.091 0.000 1.339 65 I CB -0.438 37.595 38.000 0.054 0.000 1.039 65 I HN 0.221 nan 8.210 nan 0.000 0.409 66 K N 0.741 121.200 120.400 0.097 0.000 2.057 66 K HA -0.215 4.104 4.320 -0.001 0.000 0.207 66 K C 2.063 178.774 176.600 0.185 0.000 1.049 66 K CA 1.440 57.797 56.287 0.117 0.000 0.931 66 K CB 0.061 32.604 32.500 0.071 0.000 0.714 66 K HN 0.187 nan 8.250 nan 0.000 0.440 67 E N 0.804 121.091 120.200 0.144 0.000 2.106 67 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 67 E C 2.112 178.800 176.600 0.146 0.000 0.984 67 E CA 0.848 57.327 56.400 0.132 0.000 0.806 67 E CB -0.118 29.648 29.700 0.109 0.000 0.750 67 E HN 0.383 nan 8.360 nan 0.000 0.458 68 L N -0.017 121.311 121.223 0.176 0.000 2.046 68 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 68 L C 2.468 179.455 176.870 0.195 0.000 1.077 68 L CA 1.019 55.974 54.840 0.192 0.000 0.747 68 L CB -0.474 41.716 42.059 0.218 0.000 0.896 68 L HN 0.068 nan 8.230 nan 0.000 0.432 69 F N 1.024 121.014 119.950 0.067 0.000 2.095 69 F HA -0.231 4.295 4.527 -0.002 0.000 0.298 69 F C 2.719 178.537 175.800 0.029 0.000 1.104 69 F CA 1.538 59.558 58.000 0.033 0.000 1.232 69 F CB -0.217 38.781 39.000 -0.003 0.000 0.987 69 F HN -0.143 nan 8.300 nan 0.000 0.475 70 R N -0.108 120.397 120.500 0.009 0.000 2.091 70 R HA -0.220 4.119 4.340 -0.001 0.000 0.238 70 R C 2.187 178.408 176.300 -0.132 0.000 1.136 70 R CA 1.757 57.798 56.100 -0.099 0.000 0.959 70 R CB -0.592 29.737 30.300 0.048 0.000 0.856 70 R HN 0.308 nan 8.270 nan 0.000 0.437 71 E N 1.332 121.505 120.200 -0.044 0.000 2.110 71 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 71 E C 1.741 178.310 176.600 -0.053 0.000 0.988 71 E CA 1.287 57.672 56.400 -0.026 0.000 0.804 71 E CB -0.089 29.628 29.700 0.028 0.000 0.745 71 E HN 0.543 nan 8.360 nan 0.000 0.458 72 I N -1.411 119.117 120.570 -0.069 0.000 3.603 72 I HA 0.110 4.280 4.170 -0.001 0.000 0.297 72 I C 1.785 177.802 176.117 -0.167 0.000 1.269 72 I CA 0.745 62.015 61.300 -0.050 0.000 1.361 72 I CB -0.122 37.930 38.000 0.086 0.000 1.063 72 I HN 0.035 nan 8.210 nan 0.000 0.448 73 S N 2.313 117.801 115.700 -0.353 0.000 2.474 73 S HA -0.099 4.370 4.470 -0.001 0.000 0.235 73 S C 1.454 175.918 174.600 -0.226 0.000 0.997 73 S CA 0.984 58.915 58.200 -0.449 0.000 0.949 73 S CB -0.802 61.903 63.200 -0.825 0.000 0.766 73 S HN 0.716 nan 8.310 nan 0.000 0.517 74 N N 1.121 119.728 118.700 -0.155 0.000 2.236 74 N HA 0.200 4.940 4.740 -0.001 0.000 0.196 74 N C 0.019 175.492 175.510 -0.062 0.000 1.114 74 N CA -0.248 52.746 53.050 -0.093 0.000 0.859 74 N CB -0.509 37.933 38.487 -0.075 0.000 0.982 74 N HN 0.446 nan 8.380 nan 0.000 0.493 75 I N 2.919 123.454 120.570 -0.059 0.000 2.483 75 I HA 0.068 4.237 4.170 -0.001 0.000 0.291 75 I C -1.030 175.069 176.117 -0.029 0.000 1.112 75 I CA -1.341 59.941 61.300 -0.031 0.000 1.350 75 I CB 0.959 38.952 38.000 -0.012 0.000 1.419 75 I HN -0.114 nan 8.210 nan 0.000 0.523 76 P HA -0.129 nan 4.420 nan 0.000 0.219 76 P C 0.238 177.527 177.300 -0.018 0.000 1.150 76 P CA 1.331 64.418 63.100 -0.022 0.000 0.814 76 P CB -0.056 31.633 31.700 -0.017 0.000 0.787 77 N N -0.488 118.204 118.700 -0.013 0.000 2.453 77 N HA 0.183 4.922 4.740 -0.001 0.000 0.270 77 N C -0.076 175.430 175.510 -0.008 0.000 1.195 77 N CA -0.637 52.406 53.050 -0.010 0.000 0.902 77 N CB -0.882 37.601 38.487 -0.007 0.000 1.186 77 N HN -0.012 nan 8.380 nan 0.000 0.510 78 L N 1.378 122.596 121.223 -0.010 0.000 2.490 78 L HA 0.291 4.630 4.340 -0.001 0.000 0.274 78 L C 0.301 177.162 176.870 -0.015 0.000 1.201 78 L CA 0.415 55.255 54.840 0.000 0.000 0.869 78 L CB 0.319 42.374 42.059 -0.006 0.000 1.123 78 L HN 0.531 nan 8.230 nan 0.000 0.484 79 S N 3.273 118.971 115.700 -0.003 0.000 2.685 79 S HA 0.504 4.974 4.470 -0.001 0.000 0.282 79 S C 1.044 175.625 174.600 -0.031 0.000 1.159 79 S CA -0.709 57.462 58.200 -0.047 0.000 0.833 79 S CB 0.521 63.691 63.200 -0.051 0.000 1.151 79 S HN 0.529 nan 8.310 nan 0.000 0.485 80 I N 1.219 121.695 120.570 -0.157 0.000 2.151 80 I HA -0.189 3.980 4.170 -0.001 0.000 0.243 80 I C 2.719 178.867 176.117 0.052 0.000 1.080 80 I CA 1.852 63.049 61.300 -0.171 0.000 1.339 80 I CB -0.338 37.284 38.000 -0.631 0.000 1.039 80 I HN 0.830 nan 8.210 nan 0.000 0.409 81 K N 0.941 121.334 120.400 -0.012 0.000 2.026 81 K HA -0.213 4.107 4.320 -0.001 0.000 0.208 81 K C 2.316 178.988 176.600 0.120 0.000 1.048 81 K CA 2.062 58.381 56.287 0.053 0.000 0.929 81 K CB -0.116 32.384 32.500 0.001 0.000 0.713 81 K HN 0.409 nan 8.250 nan 0.000 0.439 82 S N -0.031 115.723 115.700 0.090 0.000 2.402 82 S HA -0.150 4.319 4.470 -0.001 0.000 0.229 82 S C 1.897 176.571 174.600 0.123 0.000 1.021 82 S CA 0.699 58.952 58.200 0.088 0.000 0.974 82 S CB -0.639 62.594 63.200 0.055 0.000 0.800 82 S HN 0.428 nan 8.310 nan 0.000 0.484 83 F N 1.973 121.942 119.950 0.031 0.000 2.069 83 F HA -0.098 4.428 4.527 -0.001 0.000 0.298 83 F C 2.221 178.074 175.800 0.089 0.000 1.113 83 F CA 1.471 59.495 58.000 0.040 0.000 1.214 83 F CB -1.018 37.995 39.000 0.021 0.000 0.978 83 F HN 0.253 nan 8.300 nan 0.000 0.474 84 Y N 1.525 121.754 120.300 -0.118 0.000 2.128 84 Y HA -0.290 4.260 4.550 -0.001 0.000 0.284 84 Y C 2.349 178.149 175.900 -0.167 0.000 1.154 84 Y CA 2.251 60.242 58.100 -0.182 0.000 1.149 84 Y CB -0.742 37.732 38.460 0.023 0.000 0.976 84 Y HN 0.092 nan 8.280 nan 0.000 0.505 85 N N 0.557 119.325 118.700 0.113 0.000 2.166 85 N HA -0.185 4.555 4.740 -0.001 0.000 0.186 85 N C 1.777 177.241 175.510 -0.076 0.000 1.019 85 N CA 1.616 54.691 53.050 0.041 0.000 0.856 85 N CB -0.436 38.104 38.487 0.087 0.000 0.993 85 N HN 0.299 nan 8.380 nan 0.000 0.426 86 K N 1.128 121.463 120.400 -0.108 0.000 2.025 86 K HA 0.033 4.353 4.320 -0.001 0.000 0.207 86 K C 1.786 178.285 176.600 -0.168 0.000 1.049 86 K CA 0.683 56.905 56.287 -0.110 0.000 0.933 86 K CB -0.300 32.155 32.500 -0.075 0.000 0.714 86 K HN -0.048 nan 8.250 nan 0.000 0.438 87 I N 1.202 121.565 120.570 -0.345 0.000 2.151 87 I HA -0.272 3.897 4.170 -0.001 0.000 0.243 87 I C 2.069 178.088 176.117 -0.165 0.000 1.080 87 I CA 1.464 62.589 61.300 -0.292 0.000 1.339 87 I CB -1.332 36.337 38.000 -0.551 0.000 1.039 87 I HN 0.169 nan 8.210 nan 0.000 0.409 88 S N 0.989 116.534 115.700 -0.260 0.000 2.359 88 S HA -0.205 4.264 4.470 -0.001 0.000 0.224 88 S C 1.976 176.522 174.600 -0.089 0.000 1.035 88 S CA 1.494 59.586 58.200 -0.181 0.000 1.018 88 S CB -0.614 62.474 63.200 -0.187 0.000 0.876 88 S HN 0.414 nan 8.310 nan 0.000 0.448 89 L N 2.280 123.459 121.223 -0.073 0.000 1.994 89 L HA -0.055 4.284 4.340 -0.001 0.000 0.208 89 L C 2.035 178.887 176.870 -0.030 0.000 1.071 89 L CA 1.632 56.447 54.840 -0.041 0.000 0.745 89 L CB -0.760 41.281 42.059 -0.030 0.000 0.892 89 L HN 0.418 nan 8.230 nan 0.000 0.431 90 L N -1.440 119.769 121.223 -0.024 0.000 2.156 90 L HA 0.038 4.377 4.340 -0.001 0.000 0.208 90 L C 2.393 179.251 176.870 -0.020 0.000 1.095 90 L CA 1.817 56.653 54.840 -0.006 0.000 0.770 90 L CB -1.837 40.233 42.059 0.017 0.000 0.914 90 L HN 0.374 nan 8.230 nan 0.000 0.439 91 S N -1.017 114.662 115.700 -0.035 0.000 2.414 91 S HA -0.116 4.353 4.470 -0.001 0.000 0.227 91 S C 1.072 175.641 174.600 -0.052 0.000 1.022 91 S CA 0.524 58.645 58.200 -0.132 0.000 0.958 91 S CB -0.848 62.257 63.200 -0.157 0.000 0.797 91 S HN 0.590 nan 8.310 nan 0.000 0.493 92 D N 1.520 121.887 120.400 -0.056 0.000 2.697 92 D HA -0.119 4.520 4.640 -0.001 0.000 0.235 92 D C 0.927 177.084 176.300 -0.238 0.000 1.167 92 D CA 1.306 55.252 54.000 -0.090 0.000 0.656 92 D CB -1.742 39.042 40.800 -0.027 0.000 1.025 92 D HN 1.019 nan 8.370 nan 0.000 0.419 93 G N 0.096 108.782 108.800 -0.190 0.000 2.168 93 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.263 93 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.263 93 G C 0.176 174.905 174.900 -0.284 0.000 0.977 93 G CA 0.556 45.524 45.100 -0.220 0.000 0.659 93 G HN 0.732 nan 8.290 nan 0.000 0.533 94 H N 0.431 119.420 119.070 -0.134 0.000 2.705 94 H HA 0.615 5.170 4.556 -0.000 0.000 0.291 94 H C 1.261 176.464 175.328 -0.207 0.000 1.085 94 H CA -0.251 55.697 56.048 -0.166 0.000 1.357 94 H CB 0.701 30.333 29.762 -0.217 0.000 1.419 94 H HN 0.401 nan 8.280 nan 0.000 0.462 95 R N 2.034 122.545 120.500 0.018 0.000 2.647 95 R HA 0.687 5.026 4.340 -0.001 0.000 0.124 95 R C -0.156 176.224 176.300 0.133 0.000 1.294 95 R CA -0.463 55.691 56.100 0.090 0.000 1.060 95 R CB 0.506 30.869 30.300 0.105 0.000 1.282 95 R HN 0.765 nan 8.270 nan 0.000 0.430 96 G N -0.291 108.599 108.800 0.149 0.000 2.587 96 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.686 96 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.686 96 G C 0.116 175.125 174.900 0.183 0.000 1.236 96 G CA -0.738 44.443 45.100 0.134 0.000 0.820 96 G HN 0.338 nan 8.290 nan 0.000 0.645 97 L N 0.374 121.690 121.223 0.155 0.000 2.046 97 L HA -0.053 4.287 4.340 -0.001 0.000 0.208 97 L C 2.693 179.692 176.870 0.214 0.000 1.077 97 L CA 2.423 57.373 54.840 0.183 0.000 0.747 97 L CB -0.526 41.647 42.059 0.190 0.000 0.896 97 L HN 0.758 nan 8.230 nan 0.000 0.432 98 D N -0.198 120.321 120.400 0.199 0.000 2.104 98 D HA -0.259 4.380 4.640 -0.001 0.000 0.194 98 D C 1.861 178.286 176.300 0.209 0.000 0.994 98 D CA 1.345 55.455 54.000 0.183 0.000 0.830 98 D CB -0.246 40.645 40.800 0.151 0.000 0.959 98 D HN 0.193 nan 8.370 nan 0.000 0.452 99 F N 1.250 121.255 119.950 0.091 0.000 2.146 99 F HA -0.135 4.392 4.527 -0.001 0.000 0.298 99 F C 2.241 178.106 175.800 0.108 0.000 1.096 99 F CA 1.059 59.112 58.000 0.088 0.000 1.275 99 F CB -0.218 38.823 39.000 0.069 0.000 1.008 99 F HN -0.179 nan 8.300 nan 0.000 0.480 100 S N -0.431 115.350 115.700 0.136 0.000 2.399 100 S HA -0.170 4.299 4.470 -0.001 0.000 0.231 100 S C 2.187 176.821 174.600 0.057 0.000 1.022 100 S CA 1.315 59.553 58.200 0.064 0.000 0.983 100 S CB -0.462 62.832 63.200 0.156 0.000 0.803 100 S HN 0.410 nan 8.310 nan 0.000 0.480 101 S N 1.644 117.415 115.700 0.119 0.000 2.368 101 S HA -0.024 4.446 4.470 -0.001 0.000 0.224 101 S C 2.304 176.952 174.600 0.081 0.000 1.029 101 S CA 0.932 59.225 58.200 0.155 0.000 0.988 101 S CB -0.496 62.830 63.200 0.210 0.000 0.838 101 S HN 0.612 nan 8.310 nan 0.000 0.462 102 A N 1.695 124.522 122.820 0.011 0.000 1.883 102 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 102 A C 2.470 180.034 177.584 -0.033 0.000 1.186 102 A CA 2.368 54.391 52.037 -0.023 0.000 0.624 102 A CB -1.523 17.439 19.000 -0.064 0.000 0.822 102 A HN 0.647 nan 8.150 nan 0.000 0.444 103 T N -3.172 111.292 114.554 -0.151 0.000 2.904 103 T HA -0.072 4.277 4.350 -0.001 0.000 0.267 103 T C 1.992 176.789 174.700 0.162 0.000 1.059 103 T CA 1.629 63.733 62.100 0.006 0.000 1.137 103 T CB -0.551 68.207 68.868 -0.182 0.000 0.879 103 T HN 0.272 nan 8.240 nan 0.000 0.467 104 S N 2.120 117.889 115.700 0.116 0.000 2.365 104 S HA -0.026 4.443 4.470 -0.001 0.000 0.225 104 S C 2.634 177.330 174.600 0.161 0.000 1.039 104 S CA 1.260 59.559 58.200 0.166 0.000 1.033 104 S CB -0.972 62.322 63.200 0.158 0.000 0.887 104 S HN 0.796 nan 8.310 nan 0.000 0.447 105 A N 1.175 124.072 122.820 0.130 0.000 1.902 105 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 105 A C 2.107 179.739 177.584 0.080 0.000 1.181 105 A CA 1.332 53.442 52.037 0.121 0.000 0.623 105 A CB -0.694 18.372 19.000 0.109 0.000 0.818 105 A HN 0.494 nan 8.150 nan 0.000 0.443 106 I N -0.980 119.612 120.570 0.037 0.000 2.202 106 I HA -0.209 3.961 4.170 -0.001 0.000 0.242 106 I C 2.580 178.563 176.117 -0.223 0.000 1.091 106 I CA 1.592 62.822 61.300 -0.116 0.000 1.368 106 I CB -0.321 37.570 38.000 -0.182 0.000 1.058 106 I HN 0.474 nan 8.210 nan 0.000 0.410 107 E N 1.348 121.509 120.200 -0.064 0.000 2.110 107 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 107 E C 2.338 179.079 176.600 0.235 0.000 0.988 107 E CA 1.204 57.641 56.400 0.062 0.000 0.804 107 E CB 0.027 29.987 29.700 0.434 0.000 0.745 107 E HN 0.455 nan 8.360 nan 0.000 0.458 108 I N 0.779 121.499 120.570 0.250 0.000 2.226 108 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 108 I C 2.534 178.789 176.117 0.229 0.000 1.100 108 I CA 1.021 62.491 61.300 0.284 0.000 1.374 108 I CB -0.282 37.840 38.000 0.203 0.000 1.057 108 I HN 0.149 nan 8.210 nan 0.000 0.413 109 A N 0.808 123.703 122.820 0.125 0.000 1.933 109 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 109 A C 2.276 179.877 177.584 0.029 0.000 1.175 109 A CA 1.327 53.410 52.037 0.078 0.000 0.628 109 A CB -0.769 18.235 19.000 0.007 0.000 0.814 109 A HN 0.399 nan 8.150 nan 0.000 0.444 110 L N -2.811 118.379 121.223 -0.055 0.000 2.141 110 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 110 L C 2.544 179.350 176.870 -0.107 0.000 1.094 110 L CA 1.078 55.833 54.840 -0.142 0.000 0.763 110 L CB -0.529 41.352 42.059 -0.296 0.000 0.908 110 L HN 0.593 nan 8.230 nan 0.000 0.437 111 W N 0.702 121.996 121.300 -0.010 0.000 2.358 111 W HA -0.214 4.445 4.660 -0.001 0.000 0.303 111 W C 2.430 178.945 176.519 -0.006 0.000 1.208 111 W CA 1.218 58.563 57.345 0.000 0.000 1.274 111 W CB -0.229 29.236 29.460 0.008 0.000 1.138 111 W HN 0.201 nan 8.180 nan 0.000 0.515 112 D N 0.342 120.884 120.400 0.235 0.000 2.097 112 D HA -0.191 4.449 4.640 -0.001 0.000 0.195 112 D C 1.902 178.267 176.300 0.109 0.000 0.989 112 D CA 1.648 55.744 54.000 0.160 0.000 0.827 112 D CB -0.402 40.510 40.800 0.188 0.000 0.966 112 D HN 0.085 nan 8.370 nan 0.000 0.456 113 I N 0.114 120.726 120.570 0.070 0.000 2.127 113 I HA -0.293 3.876 4.170 -0.001 0.000 0.241 113 I C 2.495 178.623 176.117 0.019 0.000 1.075 113 I CA 1.093 62.408 61.300 0.026 0.000 1.334 113 I CB -0.281 37.710 38.000 -0.015 0.000 1.040 113 I HN -0.029 nan 8.210 nan 0.000 0.405 114 S N 0.631 116.331 115.700 -0.000 0.000 2.370 114 S HA -0.170 4.299 4.470 -0.001 0.000 0.226 114 S C 2.117 176.746 174.600 0.050 0.000 1.033 114 S CA 1.439 59.634 58.200 -0.010 0.000 1.011 114 S CB -0.848 62.294 63.200 -0.096 0.000 0.852 114 S HN 0.677 nan 8.310 nan 0.000 0.457 115 G N 1.529 110.386 108.800 0.094 0.000 2.418 115 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.217 115 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.217 115 G C 1.415 176.350 174.900 0.058 0.000 1.158 115 G CA 0.787 45.938 45.100 0.083 0.000 0.771 115 G HN 0.443 nan 8.290 nan 0.000 0.545 116 K N -0.201 120.232 120.400 0.055 0.000 2.097 116 K HA 0.134 4.453 4.320 -0.001 0.000 0.205 116 K C 2.472 179.093 176.600 0.035 0.000 1.050 116 K CA 0.534 56.850 56.287 0.048 0.000 0.938 116 K CB -0.231 32.301 32.500 0.054 0.000 0.718 116 K HN 0.256 nan 8.250 nan 0.000 0.442 117 L N 0.909 122.148 121.223 0.027 0.000 2.141 117 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 117 L C 1.996 178.879 176.870 0.021 0.000 1.094 117 L CA 1.076 55.926 54.840 0.017 0.000 0.763 117 L CB -0.173 41.889 42.059 0.004 0.000 0.908 117 L HN 0.065 nan 8.230 nan 0.000 0.437 118 K N -0.222 120.195 120.400 0.029 0.000 2.404 118 K HA 0.007 4.327 4.320 -0.001 0.000 0.194 118 K C 0.327 176.948 176.600 0.035 0.000 1.023 118 K CA -0.008 56.298 56.287 0.033 0.000 1.094 118 K CB -0.082 32.444 32.500 0.043 0.000 0.841 118 K HN 0.144 nan 8.250 nan 0.000 0.523 119 N N 1.106 119.828 118.700 0.036 0.000 2.725 119 N HA -0.195 4.544 4.740 -0.001 0.000 0.251 119 N C -1.405 174.131 175.510 0.043 0.000 1.031 119 N CA 0.538 53.610 53.050 0.038 0.000 0.720 119 N CB -1.274 37.232 38.487 0.032 0.000 0.930 119 N HN 0.178 nan 8.380 nan 0.000 0.543 120 L N -0.281 120.971 121.223 0.049 0.000 2.401 120 L HA 0.635 4.974 4.340 -0.001 0.000 0.266 120 L C -2.057 174.845 176.870 0.054 0.000 0.991 120 L CA -2.023 52.849 54.840 0.054 0.000 0.818 120 L CB 2.240 44.334 42.059 0.058 0.000 1.321 120 L HN -0.077 nan 8.230 nan 0.000 0.413 121 P HA -0.019 nan 4.420 nan 0.000 0.269 121 P C 0.532 177.827 177.300 -0.008 0.000 1.215 121 P CA -0.377 62.761 63.100 0.065 0.000 0.780 121 P CB 0.946 32.765 31.700 0.198 0.000 0.898 122 L N 3.124 124.188 121.223 -0.265 0.000 2.042 122 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 122 L C 1.885 178.725 176.870 -0.049 0.000 1.076 122 L CA 2.325 57.029 54.840 -0.227 0.000 0.749 122 L CB -1.600 40.159 42.059 -0.500 0.000 0.893 122 L HN 0.393 nan 8.230 nan 0.000 0.432 123 N N -1.432 117.366 118.700 0.162 0.000 2.223 123 N HA -0.165 4.574 4.740 -0.001 0.000 0.185 123 N C 1.599 177.156 175.510 0.078 0.000 1.016 123 N CA 1.709 54.853 53.050 0.158 0.000 0.863 123 N CB -1.136 37.477 38.487 0.210 0.000 0.983 123 N HN 0.349 nan 8.380 nan 0.000 0.429 124 S N 0.231 115.983 115.700 0.087 0.000 2.447 124 S HA 0.170 4.639 4.470 -0.001 0.000 0.233 124 S C 1.770 176.411 174.600 0.068 0.000 1.006 124 S CA 0.285 58.526 58.200 0.068 0.000 0.957 124 S CB -0.206 63.035 63.200 0.069 0.000 0.773 124 S HN 0.300 nan 8.310 nan 0.000 0.507 125 L N 0.592 121.864 121.223 0.082 0.000 2.313 125 L HA 0.064 4.403 4.340 -0.001 0.000 0.214 125 L C 1.820 178.756 176.870 0.111 0.000 1.119 125 L CA 0.808 55.727 54.840 0.130 0.000 0.809 125 L CB -0.354 41.846 42.059 0.235 0.000 0.933 125 L HN 0.333 nan 8.230 nan 0.000 0.449 126 L N -1.703 119.537 121.223 0.028 0.000 2.202 126 L HA 0.078 4.417 4.340 -0.001 0.000 0.205 126 L C 1.071 177.942 176.870 0.002 0.000 1.083 126 L CA 0.589 55.411 54.840 -0.030 0.000 0.790 126 L CB 0.081 42.065 42.059 -0.125 0.000 0.942 126 L HN 0.136 nan 8.230 nan 0.000 0.452 127 T N -0.777 113.786 114.554 0.015 0.000 2.894 127 T HA 0.206 4.555 4.350 -0.001 0.000 0.309 127 T C -0.991 173.724 174.700 0.026 0.000 1.208 127 T CA -0.703 61.407 62.100 0.016 0.000 1.016 127 T CB 1.983 70.854 68.868 0.005 0.000 1.192 127 T HN -0.082 nan 8.240 nan 0.000 0.491 128 K N 2.333 122.747 120.400 0.023 0.000 2.351 128 K HA 0.350 4.669 4.320 -0.001 0.000 0.287 128 K C -0.637 175.974 176.600 0.018 0.000 1.068 128 K CA 0.498 56.799 56.287 0.022 0.000 0.998 128 K CB -0.302 32.210 32.500 0.020 0.000 0.968 128 K HN 0.743 nan 8.250 nan 0.000 0.464 129 S N 2.734 118.447 115.700 0.021 0.000 4.056 129 S HA -0.053 4.416 4.470 -0.001 0.000 0.584 129 S C -2.508 172.102 174.600 0.016 0.000 0.697 129 S CA -0.577 57.635 58.200 0.019 0.000 1.339 129 S CB -1.213 61.997 63.200 0.016 0.000 0.765 129 S HN 0.675 nan 8.310 nan 0.000 0.764 130 P HA 0.305 nan 4.420 nan 0.000 0.272 130 P C -0.127 177.175 177.300 0.003 0.000 1.223 130 P CA -0.250 62.858 63.100 0.012 0.000 0.784 130 P CB 0.548 32.263 31.700 0.026 0.000 0.923 131 K N 3.211 123.605 120.400 -0.010 0.000 2.368 131 K HA 0.114 4.433 4.320 -0.001 0.000 0.282 131 K C -1.458 175.120 176.600 -0.037 0.000 1.035 131 K CA -1.201 55.074 56.287 -0.020 0.000 0.973 131 K CB 0.167 32.651 32.500 -0.027 0.000 0.957 131 K HN 0.388 nan 8.250 nan 0.000 0.474 132 P HA -0.117 nan 4.420 nan 0.000 0.222 132 P C -0.482 176.766 177.300 -0.087 0.000 1.153 132 P CA 1.075 64.158 63.100 -0.029 0.000 0.798 132 P CB 0.375 32.084 31.700 0.015 0.000 0.796 133 N N -0.433 118.183 118.700 -0.141 0.000 2.335 133 N HA 0.375 5.114 4.740 -0.001 0.000 0.304 133 N C -1.058 174.326 175.510 -0.211 0.000 1.135 133 N CA -0.605 52.269 53.050 -0.294 0.000 0.817 133 N CB 2.749 40.952 38.487 -0.474 0.000 1.294 133 N HN -0.274 nan 8.380 nan 0.000 0.497 134 V N 2.348 122.122 119.914 -0.232 0.000 2.482 134 V HA 0.334 4.453 4.120 -0.001 0.000 0.295 134 V C -2.336 173.684 176.094 -0.124 0.000 1.026 134 V CA -1.697 60.514 62.300 -0.149 0.000 0.856 134 V CB 2.119 33.849 31.823 -0.155 0.000 1.001 134 V HN 0.508 nan 8.190 nan 0.000 0.424 135 P HA 0.276 nan 4.420 nan 0.000 0.266 135 P C -0.772 176.512 177.300 -0.027 0.000 1.195 135 P CA 0.175 63.250 63.100 -0.043 0.000 0.768 135 P CB 0.460 32.153 31.700 -0.013 0.000 0.838 136 I N 0.980 121.533 120.570 -0.028 0.000 3.002 136 I HA 0.765 4.934 4.170 -0.001 0.000 0.310 136 I C -0.833 175.278 176.117 -0.010 0.000 1.087 136 I CA -1.457 59.808 61.300 -0.058 0.000 1.017 136 I CB 1.682 39.596 38.000 -0.144 0.000 1.226 136 I HN 0.359 nan 8.210 nan 0.000 0.443 137 Y N 1.274 121.473 120.300 -0.168 0.000 2.609 137 Y HA 0.965 5.514 4.550 -0.001 0.000 0.342 137 Y C -0.952 174.728 175.900 -0.366 0.000 1.058 137 Y CA -1.627 56.333 58.100 -0.235 0.000 1.055 137 Y CB 1.274 39.576 38.460 -0.263 0.000 1.292 137 Y HN 0.893 nan 8.280 nan 0.000 0.476 138 A N 1.574 124.131 122.820 -0.438 0.000 2.304 138 A HA 0.669 4.988 4.320 -0.001 0.000 0.323 138 A C -0.723 176.696 177.584 -0.275 0.000 1.195 138 A CA -0.737 50.870 52.037 -0.716 0.000 0.826 138 A CB 0.636 18.834 19.000 -1.337 0.000 1.184 138 A HN 0.769 nan 8.150 nan 0.000 0.496 139 T N 1.566 115.865 114.554 -0.426 0.000 2.767 139 T HA 0.302 4.652 4.350 -0.001 0.000 0.288 139 T C -0.398 174.390 174.700 0.146 0.000 0.963 139 T CA -0.031 61.965 62.100 -0.173 0.000 1.019 139 T CB 0.601 69.090 68.868 -0.633 0.000 0.923 139 T HN 0.702 nan 8.240 nan 0.000 0.468 140 C N 7.007 126.575 119.300 0.448 0.000 2.206 140 C HA 0.721 5.181 4.460 -0.001 0.000 0.324 140 C C -0.925 174.539 174.990 0.790 0.000 1.120 140 C CA -0.871 58.472 59.018 0.543 0.000 1.546 140 C CB -1.658 26.287 27.740 0.343 0.000 2.023 140 C HN 0.949 nan 8.230 nan 0.000 0.448 141 W N 4.409 126.067 121.300 0.597 0.000 3.256 141 W HA 0.599 5.258 4.660 -0.001 0.000 0.324 141 W C -1.010 175.729 176.519 0.367 0.000 1.196 141 W CA -0.079 57.514 57.345 0.414 0.000 1.206 141 W CB 1.623 31.107 29.460 0.041 0.000 1.385 141 W HN 0.514 nan 8.180 nan 0.000 0.522 142 S N 2.727 117.935 115.700 -0.819 0.000 2.549 142 S HA 0.236 4.705 4.470 -0.001 0.000 0.280 142 S C 0.111 173.777 174.600 -1.556 0.000 1.109 142 S CA -0.298 57.215 58.200 -1.144 0.000 0.905 142 S CB 1.290 63.606 63.200 -1.474 0.000 1.081 142 S HN 0.616 nan 8.310 nan 0.000 0.477 143 D N 3.224 122.991 120.400 -1.054 0.000 2.339 143 D HA 0.093 4.732 4.640 -0.001 0.000 0.217 143 D C 0.495 176.566 176.300 -0.382 0.000 1.050 143 D CA 0.086 53.722 54.000 -0.607 0.000 0.856 143 D CB -0.103 40.637 40.800 -0.100 0.000 0.922 143 D HN 0.415 nan 8.370 nan 0.000 0.518 144 L N 0.417 121.369 121.223 -0.451 0.000 2.421 144 L HA 0.292 4.631 4.340 -0.001 0.000 0.263 144 L C 0.733 177.411 176.870 -0.320 0.000 1.122 144 L CA -0.846 53.791 54.840 -0.339 0.000 0.804 144 L CB 0.989 42.836 42.059 -0.354 0.000 1.150 144 L HN -0.333 nan 8.230 nan 0.000 0.457 145 K N 2.613 122.884 120.400 -0.215 0.000 2.349 145 K HA 0.287 4.607 4.320 -0.001 0.000 0.288 145 K C -0.895 175.606 176.600 -0.165 0.000 1.058 145 K CA 0.035 56.222 56.287 -0.166 0.000 0.953 145 K CB 0.539 32.971 32.500 -0.112 0.000 0.997 145 K HN 0.431 nan 8.250 nan 0.000 0.477 146 K N 1.742 122.061 120.400 -0.134 0.000 2.509 146 K HA 0.198 4.518 4.320 -0.001 0.000 0.266 146 K C -1.194 175.394 176.600 -0.019 0.000 0.987 146 K CA -1.030 55.207 56.287 -0.083 0.000 0.868 146 K CB 1.725 34.144 32.500 -0.135 0.000 1.421 146 K HN 0.458 nan 8.250 nan 0.000 0.444 147 D N -0.531 119.870 120.400 0.003 0.000 2.388 147 D HA 0.167 4.806 4.640 -0.001 0.000 0.254 147 D C 0.632 176.954 176.300 0.036 0.000 1.111 147 D CA -0.132 53.864 54.000 -0.008 0.000 0.993 147 D CB 1.392 42.186 40.800 -0.010 0.000 1.118 147 D HN 0.440 nan 8.370 nan 0.000 0.502 148 T N 0.542 115.056 114.554 -0.067 0.000 2.721 148 T HA -0.174 4.176 4.350 -0.001 0.000 0.268 148 T C 1.396 176.149 174.700 0.088 0.000 1.038 148 T CA 1.304 63.336 62.100 -0.114 0.000 1.145 148 T CB -0.336 68.433 68.868 -0.164 0.000 0.858 148 T HN 0.393 nan 8.240 nan 0.000 0.459 149 N N 1.290 120.036 118.700 0.078 0.000 2.120 149 N HA -0.101 4.638 4.740 -0.001 0.000 0.188 149 N C 1.564 177.146 175.510 0.120 0.000 1.024 149 N CA 1.172 54.278 53.050 0.093 0.000 0.852 149 N CB -0.439 38.081 38.487 0.055 0.000 1.003 149 N HN 0.435 nan 8.380 nan 0.000 0.424 150 D N -0.022 120.457 120.400 0.131 0.000 2.117 150 D HA -0.130 4.509 4.640 -0.001 0.000 0.197 150 D C 1.864 178.291 176.300 0.212 0.000 0.987 150 D CA 0.859 54.947 54.000 0.147 0.000 0.829 150 D CB -0.424 40.433 40.800 0.095 0.000 0.961 150 D HN 0.332 nan 8.370 nan 0.000 0.460 151 Y N 1.079 121.496 120.300 0.196 0.000 2.181 151 Y HA -0.105 4.445 4.550 -0.001 0.000 0.288 151 Y C 2.517 178.490 175.900 0.122 0.000 1.146 151 Y CA 0.740 58.988 58.100 0.247 0.000 1.164 151 Y CB -0.449 38.140 38.460 0.215 0.000 0.982 151 Y HN -0.071 nan 8.280 nan 0.000 0.515 152 L N -0.527 120.873 121.223 0.295 0.000 2.042 152 L HA -0.283 4.056 4.340 -0.001 0.000 0.210 152 L C 2.405 179.295 176.870 0.033 0.000 1.076 152 L CA 1.594 56.530 54.840 0.160 0.000 0.749 152 L CB -0.544 41.602 42.059 0.146 0.000 0.893 152 L HN 0.154 nan 8.230 nan 0.000 0.432 153 R N -0.568 119.942 120.500 0.017 0.000 2.115 153 R HA -0.183 4.156 4.340 -0.001 0.000 0.230 153 R C 2.302 178.521 176.300 -0.134 0.000 1.111 153 R CA 1.084 57.167 56.100 -0.030 0.000 0.976 153 R CB -0.239 30.061 30.300 -0.000 0.000 0.870 153 R HN 0.251 nan 8.270 nan 0.000 0.445 154 Q N 1.062 120.697 119.800 -0.275 0.000 2.119 154 Q HA -0.054 4.286 4.340 -0.001 0.000 0.201 154 Q C 1.749 177.341 176.000 -0.680 0.000 0.972 154 Q CA 1.408 56.812 55.803 -0.666 0.000 0.847 154 Q CB -0.009 27.914 28.738 -1.358 0.000 0.903 154 Q HN 0.318 nan 8.270 nan 0.000 0.433 155 I N 0.155 120.500 120.570 -0.375 0.000 2.315 155 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 155 I C 2.023 178.126 176.117 -0.023 0.000 1.117 155 I CA 1.071 62.252 61.300 -0.198 0.000 1.404 155 I CB -0.171 37.799 38.000 -0.049 0.000 1.071 155 I HN 0.256 nan 8.210 nan 0.000 0.419 156 E N 0.728 120.914 120.200 -0.024 0.000 2.085 156 E HA -0.294 4.056 4.350 -0.001 0.000 0.194 156 E C 2.151 178.832 176.600 0.134 0.000 0.994 156 E CA 1.251 57.690 56.400 0.064 0.000 0.801 156 E CB -0.055 29.660 29.700 0.025 0.000 0.743 156 E HN 0.346 nan 8.360 nan 0.000 0.453 157 K N 0.241 120.672 120.400 0.051 0.000 1.985 157 K HA -0.173 4.146 4.320 -0.001 0.000 0.210 157 K C 1.967 178.727 176.600 0.267 0.000 1.047 157 K CA 1.377 57.728 56.287 0.107 0.000 0.932 157 K CB -0.148 32.376 32.500 0.040 0.000 0.716 157 K HN 0.005 nan 8.250 nan 0.000 0.439 158 F N 0.649 120.633 119.950 0.056 0.000 2.091 158 F HA -0.230 4.297 4.527 -0.001 0.000 0.299 158 F C 2.471 178.315 175.800 0.073 0.000 1.103 158 F CA 1.020 59.130 58.000 0.184 0.000 1.228 158 F CB -1.535 37.599 39.000 0.223 0.000 0.984 158 F HN 0.207 nan 8.300 nan 0.000 0.477 159 Y N 0.954 121.360 120.300 0.176 0.000 2.081 159 Y HA -0.199 4.350 4.550 -0.001 0.000 0.280 159 Y C 2.587 178.465 175.900 -0.036 0.000 1.163 159 Y CA 1.773 59.902 58.100 0.048 0.000 1.135 159 Y CB -1.053 37.422 38.460 0.025 0.000 0.970 159 Y HN 0.035 nan 8.280 nan 0.000 0.498 160 G N 0.455 109.186 108.800 -0.116 0.000 2.517 160 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.222 160 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.222 160 G C 1.600 176.320 174.900 -0.301 0.000 1.109 160 G CA 1.131 46.097 45.100 -0.224 0.000 0.746 160 G HN 0.314 nan 8.290 nan 0.000 0.576 161 K N 0.104 120.283 120.400 -0.369 0.000 2.426 161 K HA 0.102 4.421 4.320 -0.001 0.000 0.193 161 K C 0.830 177.027 176.600 -0.672 0.000 1.028 161 K CA 0.087 56.025 56.287 -0.581 0.000 1.047 161 K CB 0.252 32.196 32.500 -0.928 0.000 0.821 161 K HN 0.365 nan 8.250 nan 0.000 0.513 162 K N 0.592 120.673 120.400 -0.531 0.000 3.117 162 K HA -0.187 4.133 4.320 -0.001 0.000 0.269 162 K C -0.584 175.851 176.600 -0.274 0.000 1.098 162 K CA 0.359 56.431 56.287 -0.358 0.000 0.785 162 K CB -1.962 30.374 32.500 -0.273 0.000 1.242 162 K HN 0.062 nan 8.250 nan 0.000 0.491 163 Y N -0.088 120.149 120.300 -0.104 0.000 2.394 163 Y HA 0.089 4.638 4.550 -0.001 0.000 0.351 163 Y C 2.167 178.013 175.900 -0.089 0.000 1.272 163 Y CA 0.709 58.747 58.100 -0.102 0.000 1.508 163 Y CB 0.130 38.513 38.460 -0.129 0.000 1.369 163 Y HN 0.177 nan 8.280 nan 0.000 0.639 164 G N -0.706 108.154 108.800 0.100 0.000 2.679 164 G HA2 0.374 4.334 3.960 -0.001 0.000 0.212 164 G HA3 0.374 4.334 3.960 -0.001 0.000 0.212 164 G C 0.351 175.201 174.900 -0.083 0.000 1.137 164 G CA 0.697 45.791 45.100 -0.011 0.000 0.787 164 G HN 1.020 nan 8.290 nan 0.000 0.534 165 G N -1.075 107.716 108.800 -0.015 0.000 2.355 165 G HA2 0.425 4.385 3.960 -0.001 0.000 0.296 165 G HA3 0.425 4.385 3.960 -0.001 0.000 0.296 165 G C -1.831 173.080 174.900 0.018 0.000 1.507 165 G CA -0.953 44.081 45.100 -0.110 0.000 0.823 165 G HN 0.151 nan 8.290 nan 0.000 0.569 166 I N 0.448 121.003 120.570 -0.025 0.000 2.533 166 I HA 0.442 4.612 4.170 -0.001 0.000 0.290 166 I C -0.188 175.920 176.117 -0.014 0.000 1.056 166 I CA -0.783 60.566 61.300 0.082 0.000 1.057 166 I CB 2.475 40.575 38.000 0.167 0.000 1.240 166 I HN 0.409 nan 8.210 nan 0.000 0.423 167 K N 7.628 128.081 120.400 0.089 0.000 2.213 167 K HA 0.661 4.981 4.320 -0.001 0.000 0.270 167 K C -0.873 175.813 176.600 0.143 0.000 1.002 167 K CA -0.486 55.809 56.287 0.014 0.000 0.868 167 K CB 1.200 33.746 32.500 0.078 0.000 1.093 167 K HN 0.625 nan 8.250 nan 0.000 0.454 168 I N 0.159 120.776 120.570 0.077 0.000 3.023 168 I HA 0.433 4.603 4.170 -0.001 0.000 0.312 168 I C -1.245 174.968 176.117 0.161 0.000 1.056 168 I CA -1.205 60.243 61.300 0.248 0.000 1.033 168 I CB 1.463 39.553 38.000 0.151 0.000 1.233 168 I HN 0.519 nan 8.210 nan 0.000 0.462 169 Y N 2.069 122.525 120.300 0.260 0.000 2.842 169 Y HA 0.409 4.958 4.550 -0.001 0.000 0.334 169 Y C -1.850 174.130 175.900 0.133 0.000 1.019 169 Y CA -1.475 56.734 58.100 0.182 0.000 1.258 169 Y CB 1.009 39.608 38.460 0.231 0.000 1.106 169 Y HN 0.467 nan 8.280 nan 0.000 0.545 170 P HA 0.019 nan 4.420 nan 0.000 0.255 170 P C 0.017 177.273 177.300 -0.075 0.000 1.248 170 P CA 0.410 63.643 63.100 0.222 0.000 0.807 170 P CB 0.451 32.273 31.700 0.204 0.000 1.150 171 M N 1.008 120.498 119.600 -0.183 0.000 2.383 171 M HA 0.235 4.714 4.480 -0.001 0.000 0.337 171 M C 0.511 176.734 176.300 -0.128 0.000 1.422 171 M CA 0.186 55.337 55.300 -0.248 0.000 1.333 171 M CB -0.478 31.985 32.600 -0.230 0.000 1.488 171 M HN -0.088 nan 8.290 nan 0.000 0.454 172 L N 0.769 121.925 121.223 -0.112 0.000 2.558 172 L HA 0.430 4.770 4.340 -0.001 0.000 0.260 172 L C 1.259 178.089 176.870 -0.066 0.000 1.130 172 L CA -0.999 53.777 54.840 -0.107 0.000 1.049 172 L CB 0.250 42.227 42.059 -0.137 0.000 1.758 172 L HN 0.341 nan 8.230 nan 0.000 0.555 173 D N -0.082 120.282 120.400 -0.059 0.000 2.158 173 D HA -0.091 4.549 4.640 -0.001 0.000 0.197 173 D C 0.552 176.845 176.300 -0.011 0.000 0.995 173 D CA 1.345 55.324 54.000 -0.034 0.000 0.846 173 D CB 0.098 40.879 40.800 -0.033 0.000 0.941 173 D HN 0.501 nan 8.370 nan 0.000 0.456 174 S N -1.833 113.869 115.700 0.004 0.000 2.638 174 S HA 0.304 4.773 4.470 -0.001 0.000 0.274 174 S C 0.543 175.181 174.600 0.062 0.000 1.157 174 S CA -0.899 57.318 58.200 0.029 0.000 0.826 174 S CB 1.454 64.672 63.200 0.030 0.000 1.139 174 S HN -0.043 nan 8.310 nan 0.000 0.474 175 L N 2.006 123.283 121.223 0.090 0.000 2.013 175 L HA -0.038 4.302 4.340 -0.001 0.000 0.212 175 L C 2.568 179.534 176.870 0.160 0.000 1.073 175 L CA 3.056 57.989 54.840 0.156 0.000 0.753 175 L CB -1.203 40.943 42.059 0.144 0.000 0.890 175 L HN 1.038 nan 8.230 nan 0.000 0.432 176 S N -1.163 114.602 115.700 0.108 0.000 2.428 176 S HA -0.091 4.379 4.470 -0.001 0.000 0.230 176 S C 2.064 176.722 174.600 0.096 0.000 1.014 176 S CA 1.126 59.385 58.200 0.099 0.000 0.957 176 S CB -0.769 62.474 63.200 0.072 0.000 0.784 176 S HN 0.521 nan 8.310 nan 0.000 0.499 177 I N 1.624 122.242 120.570 0.080 0.000 2.252 177 I HA -0.114 4.055 4.170 -0.001 0.000 0.245 177 I C 2.700 178.884 176.117 0.112 0.000 1.102 177 I CA 1.107 62.447 61.300 0.066 0.000 1.385 177 I CB -0.459 37.553 38.000 0.021 0.000 1.064 177 I HN 0.317 nan 8.210 nan 0.000 0.414 178 S N 0.899 116.684 115.700 0.142 0.000 2.359 178 S HA -0.128 4.342 4.470 -0.001 0.000 0.224 178 S C 2.013 176.817 174.600 0.340 0.000 1.035 178 S CA 1.142 59.484 58.200 0.237 0.000 1.018 178 S CB -0.178 63.148 63.200 0.211 0.000 0.876 178 S HN 0.270 nan 8.310 nan 0.000 0.448 179 I N 1.650 122.384 120.570 0.273 0.000 2.252 179 I HA -0.099 4.070 4.170 -0.001 0.000 0.245 179 I C 2.611 178.726 176.117 -0.004 0.000 1.102 179 I CA 1.184 62.563 61.300 0.132 0.000 1.385 179 I CB -1.392 36.694 38.000 0.143 0.000 1.064 179 I HN 0.263 nan 8.210 nan 0.000 0.414 180 Q N 0.167 120.005 119.800 0.064 0.000 2.112 180 Q HA -0.246 4.093 4.340 -0.001 0.000 0.206 180 Q C 2.168 178.192 176.000 0.040 0.000 0.987 180 Q CA 1.665 57.492 55.803 0.041 0.000 0.858 180 Q CB -0.836 27.945 28.738 0.072 0.000 0.905 180 Q HN 0.442 nan 8.270 nan 0.000 0.420 181 F N 0.497 120.405 119.950 -0.070 0.000 2.095 181 F HA -0.190 4.336 4.527 -0.001 0.000 0.298 181 F C 2.150 177.865 175.800 -0.142 0.000 1.104 181 F CA 1.062 59.014 58.000 -0.080 0.000 1.232 181 F CB -0.547 38.420 39.000 -0.055 0.000 0.987 181 F HN -0.134 nan 8.300 nan 0.000 0.475 182 V N 0.390 120.084 119.914 -0.366 0.000 2.343 182 V HA -0.293 3.827 4.120 -0.001 0.000 0.247 182 V C 2.424 178.048 176.094 -0.783 0.000 1.051 182 V CA 2.164 64.097 62.300 -0.612 0.000 1.036 182 V CB -0.826 30.693 31.823 -0.507 0.000 0.654 182 V HN 0.413 nan 8.190 nan 0.000 0.451 183 E N 0.500 120.199 120.200 -0.836 0.000 2.031 183 E HA -0.275 4.074 4.350 -0.001 0.000 0.193 183 E C 2.268 178.694 176.600 -0.290 0.000 0.994 183 E CA 1.583 57.590 56.400 -0.655 0.000 0.800 183 E CB -0.055 29.472 29.700 -0.289 0.000 0.752 183 E HN 0.586 nan 8.360 nan 0.000 0.447 184 K N -0.055 120.222 120.400 -0.204 0.000 2.103 184 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 184 K C 2.122 178.619 176.600 -0.172 0.000 1.048 184 K CA 1.416 57.630 56.287 -0.121 0.000 0.930 184 K CB -0.089 32.395 32.500 -0.026 0.000 0.716 184 K HN 0.037 nan 8.250 nan 0.000 0.444 185 V N 1.168 120.905 119.914 -0.294 0.000 2.295 185 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 185 V C 2.315 178.277 176.094 -0.220 0.000 1.049 185 V CA 1.759 63.883 62.300 -0.293 0.000 1.024 185 V CB -0.431 31.116 31.823 -0.461 0.000 0.648 185 V HN 0.228 nan 8.190 nan 0.000 0.447 186 R N 0.459 120.825 120.500 -0.223 0.000 2.127 186 R HA -0.165 4.175 4.340 -0.001 0.000 0.238 186 R C 2.197 178.437 176.300 -0.100 0.000 1.134 186 R CA 1.692 57.718 56.100 -0.123 0.000 0.975 186 R CB -0.617 29.655 30.300 -0.047 0.000 0.865 186 R HN 0.629 nan 8.270 nan 0.000 0.447 187 E N -0.245 119.889 120.200 -0.111 0.000 2.107 187 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 187 E C 1.835 178.336 176.600 -0.165 0.000 0.982 187 E CA 1.213 57.553 56.400 -0.100 0.000 0.809 187 E CB -0.020 29.637 29.700 -0.073 0.000 0.756 187 E HN 0.404 nan 8.360 nan 0.000 0.459 188 I N 0.675 121.120 120.570 -0.208 0.000 2.286 188 I HA -0.202 3.968 4.170 -0.001 0.000 0.245 188 I C 2.489 178.241 176.117 -0.607 0.000 1.104 188 I CA 0.961 62.064 61.300 -0.328 0.000 1.397 188 I CB -0.085 37.773 38.000 -0.237 0.000 1.072 188 I HN 0.081 nan 8.210 nan 0.000 0.417 189 V N -1.611 118.068 119.914 -0.393 0.000 3.471 189 V HA 0.515 4.634 4.120 -0.001 0.000 0.258 189 V C 0.979 177.001 176.094 -0.120 0.000 1.192 189 V CA 0.320 62.436 62.300 -0.307 0.000 1.116 189 V CB -0.802 31.004 31.823 -0.028 0.000 0.792 189 V HN 0.510 nan 8.190 nan 0.000 0.459 190 G N 0.662 109.389 108.800 -0.121 0.000 2.757 190 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.638 190 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.638 190 G C -0.228 174.671 174.900 -0.002 0.000 1.344 190 G CA 0.097 45.175 45.100 -0.036 0.000 0.855 190 G HN 0.274 nan 8.290 nan 0.000 0.537 191 D N 0.090 120.497 120.400 0.012 0.000 2.347 191 D HA 0.063 4.703 4.640 -0.001 0.000 0.213 191 D C 2.110 178.423 176.300 0.022 0.000 0.985 191 D CA 1.143 55.154 54.000 0.019 0.000 0.879 191 D CB 0.338 41.147 40.800 0.015 0.000 0.919 191 D HN 0.620 nan 8.370 nan 0.000 0.526 192 E N 0.010 120.226 120.200 0.026 0.000 2.250 192 E HA 0.026 4.375 4.350 -0.001 0.000 0.192 192 E C 0.481 177.090 176.600 0.015 0.000 0.986 192 E CA -0.197 56.217 56.400 0.023 0.000 0.849 192 E CB 0.415 30.130 29.700 0.024 0.000 0.797 192 E HN 0.020 nan 8.360 nan 0.000 0.482 193 L N 2.223 123.457 121.223 0.018 0.000 2.410 193 L HA 0.195 4.534 4.340 -0.001 0.000 0.273 193 L C -2.420 174.413 176.870 -0.060 0.000 1.144 193 L CA -2.063 52.773 54.840 -0.008 0.000 0.863 193 L CB 0.356 42.442 42.059 0.045 0.000 1.140 193 L HN -0.203 nan 8.230 nan 0.000 0.463 194 P HA 0.024 nan 4.420 nan 0.000 0.260 194 P C -1.241 175.905 177.300 -0.256 0.000 1.185 194 P CA 0.097 63.015 63.100 -0.304 0.000 0.763 194 P CB 0.366 31.586 31.700 -0.800 0.000 0.776 195 L N 5.842 126.966 121.223 -0.164 0.000 2.318 195 L HA 0.401 4.740 4.340 -0.001 0.000 0.277 195 L C -0.543 176.185 176.870 -0.236 0.000 1.008 195 L CA -0.611 54.126 54.840 -0.172 0.000 0.846 195 L CB 0.565 42.564 42.059 -0.101 0.000 1.220 195 L HN 0.180 nan 8.230 nan 0.000 0.423 196 M N 5.390 124.739 119.600 -0.419 0.000 2.367 196 M HA 0.499 4.978 4.480 -0.001 0.000 0.339 196 M C -0.941 175.197 176.300 -0.270 0.000 1.177 196 M CA -0.833 54.126 55.300 -0.568 0.000 1.068 196 M CB 0.832 32.562 32.600 -1.452 0.000 1.602 196 M HN 0.392 nan 8.290 nan 0.000 0.457 197 L N 1.893 123.046 121.223 -0.117 0.000 2.349 197 L HA 0.417 4.756 4.340 -0.001 0.000 0.278 197 L C -0.523 176.341 176.870 -0.010 0.000 0.996 197 L CA -0.545 54.281 54.840 -0.023 0.000 0.825 197 L CB 1.748 43.865 42.059 0.097 0.000 1.243 197 L HN 0.643 nan 8.230 nan 0.000 0.412 198 D N 3.896 124.173 120.400 -0.206 0.000 2.412 198 D HA 0.250 4.890 4.640 -0.001 0.000 0.224 198 D C 0.793 176.965 176.300 -0.214 0.000 1.093 198 D CA -0.274 53.547 54.000 -0.299 0.000 0.850 198 D CB 1.527 41.827 40.800 -0.834 0.000 1.046 198 D HN 0.451 nan 8.370 nan 0.000 0.507 199 L N 3.060 124.245 121.223 -0.064 0.000 2.395 199 L HA 0.084 4.423 4.340 -0.001 0.000 0.218 199 L C 1.485 178.369 176.870 0.023 0.000 1.130 199 L CA 0.492 55.303 54.840 -0.048 0.000 0.826 199 L CB -0.424 41.608 42.059 -0.044 0.000 0.941 199 L HN 0.602 nan 8.230 nan 0.000 0.451 200 A N -0.408 122.451 122.820 0.065 0.000 2.822 200 A HA -0.169 4.150 4.320 -0.001 0.000 0.287 200 A C 0.810 178.445 177.584 0.084 0.000 1.479 200 A CA 0.430 52.546 52.037 0.132 0.000 0.779 200 A CB -2.202 16.958 19.000 0.267 0.000 1.022 200 A HN 0.343 nan 8.150 nan 0.000 0.532 201 V N -3.371 116.575 119.914 0.053 0.000 5.998 201 V HA -0.191 3.929 4.120 -0.001 0.000 0.253 201 V C -1.593 174.523 176.094 0.036 0.000 0.630 201 V CA 0.737 63.062 62.300 0.042 0.000 0.750 201 V CB -1.866 29.982 31.823 0.042 0.000 0.744 201 V HN 0.807 nan 8.190 nan 0.000 0.481 202 P HA 0.292 nan 4.420 nan 0.000 0.268 202 P C 0.866 178.179 177.300 0.022 0.000 1.204 202 P CA -0.007 63.101 63.100 0.012 0.000 0.768 202 P CB 0.738 32.432 31.700 -0.009 0.000 0.842 203 E N 0.388 120.601 120.200 0.022 0.000 2.153 203 E HA -0.119 4.230 4.350 -0.001 0.000 0.194 203 E C 0.533 177.148 176.600 0.026 0.000 0.988 203 E CA 1.366 57.780 56.400 0.024 0.000 0.811 203 E CB -0.329 29.384 29.700 0.022 0.000 0.746 203 E HN 0.414 nan 8.360 nan 0.000 0.466 204 D N -0.040 120.376 120.400 0.026 0.000 2.427 204 D HA 0.040 4.679 4.640 -0.001 0.000 0.226 204 D C 0.708 177.034 176.300 0.043 0.000 1.076 204 D CA -0.380 53.640 54.000 0.032 0.000 0.849 204 D CB 1.131 41.949 40.800 0.030 0.000 1.052 204 D HN -0.063 nan 8.370 nan 0.000 0.515 205 L N 4.406 125.658 121.223 0.049 0.000 2.079 205 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 205 L C 1.320 178.239 176.870 0.081 0.000 1.081 205 L CA 1.891 56.770 54.840 0.065 0.000 0.752 205 L CB -0.168 41.929 42.059 0.064 0.000 0.896 205 L HN 0.342 nan 8.230 nan 0.000 0.433 206 D N -0.900 119.542 120.400 0.071 0.000 2.097 206 D HA -0.182 4.458 4.640 -0.001 0.000 0.195 206 D C 2.183 178.537 176.300 0.090 0.000 0.989 206 D CA 1.151 55.199 54.000 0.080 0.000 0.827 206 D CB -0.134 40.704 40.800 0.063 0.000 0.966 206 D HN 0.458 nan 8.370 nan 0.000 0.456 207 Q N 0.251 120.097 119.800 0.076 0.000 2.061 207 Q HA -0.119 4.220 4.340 -0.001 0.000 0.204 207 Q C 2.267 178.336 176.000 0.114 0.000 0.984 207 Q CA 1.298 57.151 55.803 0.084 0.000 0.846 207 Q CB -1.042 27.726 28.738 0.050 0.000 0.902 207 Q HN 0.306 nan 8.270 nan 0.000 0.421 208 T N 1.856 116.465 114.554 0.091 0.000 2.652 208 T HA -0.155 4.195 4.350 -0.001 0.000 0.267 208 T C 1.887 176.661 174.700 0.122 0.000 1.039 208 T CA 1.651 63.810 62.100 0.099 0.000 1.153 208 T CB -0.123 68.787 68.868 0.069 0.000 0.863 208 T HN 0.290 nan 8.240 nan 0.000 0.428 209 K N 1.141 121.632 120.400 0.151 0.000 2.057 209 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 209 K C 2.841 179.567 176.600 0.210 0.000 1.049 209 K CA 1.605 58.036 56.287 0.241 0.000 0.931 209 K CB -0.285 32.381 32.500 0.277 0.000 0.714 209 K HN 0.399 nan 8.250 nan 0.000 0.440 210 S N 0.802 116.603 115.700 0.168 0.000 2.368 210 S HA -0.198 4.271 4.470 -0.001 0.000 0.225 210 S C 1.952 176.632 174.600 0.133 0.000 1.030 210 S CA 0.927 59.214 58.200 0.144 0.000 0.999 210 S CB -0.522 62.753 63.200 0.126 0.000 0.844 210 S HN 0.337 nan 8.310 nan 0.000 0.459 211 F N 2.344 122.301 119.950 0.012 0.000 2.069 211 F HA 0.043 4.570 4.527 -0.001 0.000 0.298 211 F C 2.007 177.772 175.800 -0.058 0.000 1.113 211 F CA 1.640 59.636 58.000 -0.007 0.000 1.214 211 F CB -0.469 38.523 39.000 -0.013 0.000 0.978 211 F HN 0.184 nan 8.300 nan 0.000 0.474 212 L N 0.113 121.249 121.223 -0.146 0.000 2.131 212 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 212 L C 2.503 179.170 176.870 -0.340 0.000 1.092 212 L CA 1.569 56.118 54.840 -0.485 0.000 0.759 212 L CB -0.688 40.702 42.059 -1.116 0.000 0.903 212 L HN 0.169 nan 8.230 nan 0.000 0.435 213 K N -0.116 120.254 120.400 -0.050 0.000 2.097 213 K HA -0.146 4.173 4.320 -0.001 0.000 0.205 213 K C 1.905 178.495 176.600 -0.017 0.000 1.050 213 K CA 1.033 57.397 56.287 0.129 0.000 0.938 213 K CB 0.239 32.853 32.500 0.190 0.000 0.718 213 K HN 0.200 nan 8.250 nan 0.000 0.442 214 E N -0.002 120.139 120.200 -0.097 0.000 2.318 214 E HA -0.073 4.276 4.350 -0.001 0.000 0.193 214 E C 1.716 178.220 176.600 -0.159 0.000 0.998 214 E CA 0.430 56.766 56.400 -0.107 0.000 0.859 214 E CB 0.333 29.998 29.700 -0.058 0.000 0.812 214 E HN 0.102 nan 8.360 nan 0.000 0.492 215 V N 1.755 121.480 119.914 -0.314 0.000 3.406 215 V HA -0.114 4.005 4.120 -0.001 0.000 0.263 215 V C 2.099 178.139 176.094 -0.090 0.000 1.172 215 V CA 1.380 63.542 62.300 -0.231 0.000 1.140 215 V CB -0.305 31.080 31.823 -0.729 0.000 0.784 215 V HN 0.243 nan 8.190 nan 0.000 0.467 216 S N 0.741 116.359 115.700 -0.136 0.000 2.419 216 S HA -0.190 4.279 4.470 -0.001 0.000 0.235 216 S C 2.008 176.530 174.600 -0.129 0.000 1.019 216 S CA 1.560 59.708 58.200 -0.087 0.000 0.982 216 S CB -0.726 62.457 63.200 -0.028 0.000 0.789 216 S HN 0.799 nan 8.310 nan 0.000 0.490 217 S N 0.973 116.512 115.700 -0.269 0.000 2.481 217 S HA 0.096 4.565 4.470 -0.001 0.000 0.231 217 S C 1.049 175.379 174.600 -0.450 0.000 0.996 217 S CA 0.290 58.257 58.200 -0.389 0.000 0.942 217 S CB -0.846 62.044 63.200 -0.516 0.000 0.768 217 S HN 0.510 nan 8.310 nan 0.000 0.520 218 F N 1.983 121.882 119.950 -0.085 0.000 2.773 218 F HA 0.363 4.889 4.527 -0.001 0.000 0.304 218 F C 1.024 176.784 175.800 -0.066 0.000 1.129 218 F CA -0.724 57.228 58.000 -0.080 0.000 1.378 218 F CB -1.176 37.764 39.000 -0.100 0.000 1.095 218 F HN 0.142 nan 8.300 nan 0.000 0.565 219 N N 0.752 119.477 118.700 0.041 0.000 2.696 219 N HA -0.149 4.590 4.740 -0.001 0.000 0.256 219 N C -2.670 172.864 175.510 0.040 0.000 1.031 219 N CA -0.040 53.024 53.050 0.023 0.000 0.730 219 N CB -0.686 37.811 38.487 0.016 0.000 0.894 219 N HN 0.058 nan 8.380 nan 0.000 0.544 220 P HA -0.028 nan 4.420 nan 0.000 0.268 220 P C 0.641 177.961 177.300 0.033 0.000 1.205 220 P CA -0.086 63.031 63.100 0.029 0.000 0.771 220 P CB 0.431 32.150 31.700 0.031 0.000 0.858 221 Y N 3.201 123.422 120.300 -0.131 0.000 2.242 221 Y HA -0.010 4.539 4.550 -0.001 0.000 0.291 221 Y C 0.535 176.443 175.900 0.013 0.000 1.137 221 Y CA 1.548 59.565 58.100 -0.139 0.000 1.181 221 Y CB 0.152 38.422 38.460 -0.317 0.000 0.989 221 Y HN 0.572 nan 8.280 nan 0.000 0.527 222 W N -1.025 120.284 121.300 0.014 0.000 3.066 222 W HA 0.566 5.225 4.660 -0.001 0.000 0.330 222 W C -2.495 174.010 176.519 -0.023 0.000 1.253 222 W CA -2.115 55.199 57.345 -0.052 0.000 1.187 222 W CB 0.066 29.495 29.460 -0.052 0.000 1.434 222 W HN -0.377 nan 8.180 nan 0.000 0.572 223 I N 2.466 123.267 120.570 0.386 0.000 2.410 223 I HA 0.286 4.455 4.170 -0.001 0.000 0.286 223 I C -0.496 175.744 176.117 0.206 0.000 1.009 223 I CA -1.019 60.430 61.300 0.249 0.000 1.111 223 I CB 1.219 39.289 38.000 0.117 0.000 1.262 223 I HN 0.692 nan 8.210 nan 0.000 0.443 224 E N 6.369 126.698 120.200 0.215 0.000 2.166 224 E HA 0.269 4.618 4.350 -0.001 0.000 0.275 224 E C -0.442 176.193 176.600 0.058 0.000 0.941 224 E CA -0.250 56.212 56.400 0.103 0.000 0.784 224 E CB 0.913 30.726 29.700 0.188 0.000 1.115 224 E HN 0.498 nan 8.360 nan 0.000 0.399 225 E N 2.952 123.175 120.200 0.039 0.000 2.210 225 E HA -0.165 4.185 4.350 -0.001 0.000 0.201 225 E C -1.866 174.758 176.600 0.040 0.000 1.339 225 E CA 0.193 56.616 56.400 0.039 0.000 0.699 225 E CB -0.520 29.205 29.700 0.042 0.000 1.126 225 E HN 0.553 nan 8.360 nan 0.000 0.355 226 P HA -0.084 nan 4.420 nan 0.000 0.223 226 P C 0.767 178.094 177.300 0.045 0.000 1.151 226 P CA 1.272 64.397 63.100 0.043 0.000 0.787 226 P CB 0.151 31.881 31.700 0.050 0.000 0.788 227 V N -4.787 115.155 119.914 0.047 0.000 3.181 227 V HA 0.499 4.618 4.120 -0.001 0.000 0.308 227 V C -0.587 175.528 176.094 0.035 0.000 1.214 227 V CA -1.416 60.910 62.300 0.044 0.000 1.053 227 V CB 1.587 33.441 31.823 0.052 0.000 1.069 227 V HN -0.224 nan 8.190 nan 0.000 0.441 228 D N 0.913 121.330 120.400 0.028 0.000 2.488 228 D HA 0.135 4.774 4.640 -0.001 0.000 0.238 228 D C 1.339 177.645 176.300 0.010 0.000 1.138 228 D CA 1.133 55.142 54.000 0.014 0.000 0.873 228 D CB 1.861 42.666 40.800 0.009 0.000 1.183 228 D HN 0.980 nan 8.370 nan 0.000 0.458 229 G N 3.337 112.131 108.800 -0.009 0.000 2.470 229 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.220 229 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.220 229 G C 1.220 176.130 174.900 0.017 0.000 1.121 229 G CA 0.333 45.432 45.100 -0.003 0.000 0.766 229 G HN 0.613 nan 8.290 nan 0.000 0.553 230 E N -0.082 120.094 120.200 -0.040 0.000 2.442 230 E HA -0.016 4.333 4.350 -0.001 0.000 0.195 230 E C 0.601 177.218 176.600 0.028 0.000 1.030 230 E CA -0.282 56.106 56.400 -0.019 0.000 0.869 230 E CB 0.139 29.789 29.700 -0.084 0.000 0.857 230 E HN 0.191 nan 8.360 nan 0.000 0.505 231 N N 1.634 120.347 118.700 0.023 0.000 2.968 231 N HA 0.065 4.805 4.740 -0.001 0.000 0.271 231 N C 0.652 176.180 175.510 0.030 0.000 1.174 231 N CA 0.031 53.095 53.050 0.025 0.000 1.096 231 N CB -0.020 38.481 38.487 0.023 0.000 1.403 231 N HN 0.151 nan 8.380 nan 0.000 0.522 232 I N 0.012 120.598 120.570 0.028 0.000 2.315 232 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 232 I C 1.978 178.105 176.117 0.017 0.000 1.117 232 I CA 0.552 61.860 61.300 0.014 0.000 1.404 232 I CB -0.120 37.871 38.000 -0.014 0.000 1.071 232 I HN 0.310 nan 8.210 nan 0.000 0.419 233 S N 1.163 116.873 115.700 0.017 0.000 2.365 233 S HA -0.166 4.303 4.470 -0.001 0.000 0.225 233 S C 2.011 176.628 174.600 0.028 0.000 1.039 233 S CA 1.426 59.638 58.200 0.019 0.000 1.033 233 S CB -0.370 62.840 63.200 0.016 0.000 0.887 233 S HN 0.376 nan 8.310 nan 0.000 0.447 234 L N 0.661 121.905 121.223 0.034 0.000 2.156 234 L HA -0.010 4.329 4.340 -0.001 0.000 0.208 234 L C 2.224 179.129 176.870 0.058 0.000 1.095 234 L CA 0.681 55.548 54.840 0.047 0.000 0.770 234 L CB -0.454 41.634 42.059 0.048 0.000 0.914 234 L HN 0.293 nan 8.230 nan 0.000 0.439 235 L N -0.279 120.975 121.223 0.051 0.000 2.012 235 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 235 L C 2.877 179.785 176.870 0.063 0.000 1.073 235 L CA 2.108 56.984 54.840 0.060 0.000 0.748 235 L CB -0.815 41.274 42.059 0.050 0.000 0.891 235 L HN 0.464 nan 8.230 nan 0.000 0.431 236 T N -2.999 111.583 114.554 0.047 0.000 2.746 236 T HA -0.286 4.063 4.350 -0.001 0.000 0.267 236 T C 1.663 176.390 174.700 0.044 0.000 1.039 236 T CA 1.505 63.629 62.100 0.041 0.000 1.142 236 T CB -0.381 68.503 68.868 0.026 0.000 0.866 236 T HN 0.440 nan 8.240 nan 0.000 0.444 237 E N 0.568 120.796 120.200 0.045 0.000 2.058 237 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 237 E C 2.213 178.856 176.600 0.072 0.000 0.997 237 E CA 1.342 57.768 56.400 0.043 0.000 0.801 237 E CB -0.204 29.522 29.700 0.044 0.000 0.746 237 E HN 0.470 nan 8.360 nan 0.000 0.450 238 I N 1.486 122.131 120.570 0.126 0.000 2.179 238 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 238 I C 2.621 178.879 176.117 0.234 0.000 1.088 238 I CA 1.571 63.013 61.300 0.236 0.000 1.357 238 I CB -1.076 37.051 38.000 0.212 0.000 1.051 238 I HN 0.236 nan 8.210 nan 0.000 0.409 239 K N 1.052 121.537 120.400 0.141 0.000 2.152 239 K HA -0.190 4.129 4.320 -0.001 0.000 0.206 239 K C 1.647 178.295 176.600 0.080 0.000 1.048 239 K CA 1.564 57.919 56.287 0.113 0.000 0.933 239 K CB 0.033 32.578 32.500 0.074 0.000 0.721 239 K HN 0.263 nan 8.250 nan 0.000 0.447 240 N N -0.256 118.470 118.700 0.044 0.000 2.409 240 N HA -0.052 4.688 4.740 -0.001 0.000 0.179 240 N C 1.163 176.635 175.510 -0.062 0.000 1.032 240 N CA 1.187 54.235 53.050 -0.003 0.000 0.898 240 N CB 0.053 38.534 38.487 -0.010 0.000 0.971 240 N HN 0.209 nan 8.380 nan 0.000 0.441 241 T N -0.279 114.207 114.554 -0.113 0.000 3.009 241 T HA 0.183 4.532 4.350 -0.001 0.000 0.258 241 T C 0.191 174.547 174.700 -0.572 0.000 1.063 241 T CA 0.606 62.469 62.100 -0.395 0.000 1.139 241 T CB 0.125 68.657 68.868 -0.560 0.000 0.890 241 T HN -0.030 nan 8.240 nan 0.000 0.471 242 F N 1.225 121.182 119.950 0.011 0.000 2.538 242 F HA 0.505 5.032 4.527 -0.001 0.000 0.325 242 F C 0.546 176.346 175.800 0.001 0.000 1.066 242 F CA -1.651 56.353 58.000 0.007 0.000 0.946 242 F CB 0.913 39.924 39.000 0.019 0.000 1.199 242 F HN -0.234 nan 8.300 nan 0.000 0.473 243 N N 2.235 121.046 118.700 0.185 0.000 2.920 243 N HA 0.315 5.055 4.740 -0.001 0.000 0.310 243 N C -1.405 174.149 175.510 0.073 0.000 1.384 243 N CA 0.157 53.260 53.050 0.088 0.000 1.083 243 N CB -0.169 38.345 38.487 0.045 0.000 1.389 243 N HN 0.532 nan 8.380 nan 0.000 0.521 244 M N 0.269 119.927 119.600 0.097 0.000 2.457 244 M HA 0.339 4.819 4.480 -0.001 0.000 0.300 244 M C -0.219 176.110 176.300 0.050 0.000 1.141 244 M CA -0.861 54.472 55.300 0.055 0.000 0.901 244 M CB 2.627 35.260 32.600 0.055 0.000 1.687 244 M HN -0.115 nan 8.290 nan 0.000 0.449 245 K N 1.617 122.028 120.400 0.018 0.000 2.412 245 K HA 0.306 4.626 4.320 -0.001 0.000 0.281 245 K C -0.969 175.658 176.600 0.045 0.000 1.027 245 K CA -0.171 56.124 56.287 0.013 0.000 0.989 245 K CB 0.560 33.042 32.500 -0.030 0.000 0.935 245 K HN 0.356 nan 8.250 nan 0.000 0.475 246 V N 4.078 124.002 119.914 0.018 0.000 2.427 246 V HA 0.240 4.359 4.120 -0.001 0.000 0.286 246 V C -0.145 175.917 176.094 -0.054 0.000 1.034 246 V CA -0.822 61.488 62.300 0.017 0.000 0.893 246 V CB 1.663 33.518 31.823 0.054 0.000 0.982 246 V HN 0.428 nan 8.190 nan 0.000 0.452 247 V N 3.960 123.809 119.914 -0.108 0.000 2.495 247 V HA 0.761 4.880 4.120 -0.001 0.000 0.298 247 V C -0.010 176.066 176.094 -0.031 0.000 1.031 247 V CA -0.195 61.987 62.300 -0.197 0.000 0.871 247 V CB 1.935 33.404 31.823 -0.591 0.000 0.988 247 V HN 0.976 nan 8.190 nan 0.000 0.432 248 T N 2.019 116.623 114.554 0.084 0.000 2.821 248 T HA 0.691 5.041 4.350 -0.001 0.000 0.306 248 T C 0.397 175.207 174.700 0.183 0.000 1.313 248 T CA 0.748 62.909 62.100 0.103 0.000 1.012 248 T CB 1.739 70.662 68.868 0.092 0.000 1.298 248 T HN 1.338 nan 8.240 nan 0.000 0.502 249 G N 1.902 110.779 108.800 0.128 0.000 2.901 249 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.194 249 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.194 249 G C 0.823 175.831 174.900 0.180 0.000 1.020 249 G CA 0.988 46.252 45.100 0.273 0.000 0.787 249 G HN 0.919 nan 8.290 nan 0.000 0.477 250 E N 0.985 121.188 120.200 0.006 0.000 2.171 250 E HA -0.098 4.251 4.350 -0.001 0.000 0.197 250 E C 1.699 178.145 176.600 -0.257 0.000 0.997 250 E CA 1.366 57.624 56.400 -0.237 0.000 0.810 250 E CB -0.223 29.170 29.700 -0.512 0.000 0.738 250 E HN 0.442 nan 8.360 nan 0.000 0.467 251 K N 0.013 120.332 120.400 -0.135 0.000 2.372 251 K HA 0.157 4.476 4.320 -0.001 0.000 0.200 251 K C -0.142 176.408 176.600 -0.082 0.000 1.022 251 K CA -0.041 56.186 56.287 -0.099 0.000 1.125 251 K CB 0.556 33.024 32.500 -0.053 0.000 0.855 251 K HN 0.086 nan 8.250 nan 0.000 0.524 252 Q N 0.019 119.779 119.800 -0.067 0.000 2.416 252 Q HA 0.353 4.693 4.340 -0.001 0.000 0.279 252 Q C -0.753 175.327 176.000 0.132 0.000 1.101 252 Q CA -0.533 55.204 55.803 -0.111 0.000 0.830 252 Q CB 2.313 30.764 28.738 -0.478 0.000 1.402 252 Q HN 0.128 nan 8.270 nan 0.000 0.445 253 S N -1.080 114.706 115.700 0.143 0.000 2.638 253 S HA 0.951 5.421 4.470 -0.001 0.000 0.274 253 S C -0.389 174.374 174.600 0.272 0.000 1.157 253 S CA -0.448 57.912 58.200 0.266 0.000 0.826 253 S CB 1.672 64.972 63.200 0.167 0.000 1.139 253 S HN 1.330 nan 8.310 nan 0.000 0.474 254 G N -0.140 108.825 108.800 0.275 0.000 2.719 254 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.686 254 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.686 254 G C -0.027 175.057 174.900 0.305 0.000 1.201 254 G CA -0.365 44.874 45.100 0.232 0.000 0.768 254 G HN 1.039 nan 8.290 nan 0.000 0.629 255 L N 1.152 122.507 121.223 0.220 0.000 2.093 255 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 255 L C 3.086 180.068 176.870 0.188 0.000 1.085 255 L CA 1.416 56.382 54.840 0.210 0.000 0.755 255 L CB -0.615 41.539 42.059 0.158 0.000 0.904 255 L HN 0.546 nan 8.230 nan 0.000 0.435 256 V N -0.522 119.474 119.914 0.138 0.000 2.295 256 V HA -0.338 3.781 4.120 -0.001 0.000 0.246 256 V C 2.474 178.593 176.094 0.042 0.000 1.049 256 V CA 2.212 64.560 62.300 0.079 0.000 1.024 256 V CB -0.756 31.102 31.823 0.058 0.000 0.648 256 V HN 0.519 nan 8.190 nan 0.000 0.447 257 H N -0.107 118.926 119.070 -0.063 0.000 2.321 257 H HA -0.178 4.377 4.556 -0.001 0.000 0.300 257 H C 1.935 177.052 175.328 -0.352 0.000 1.087 257 H CA 2.108 58.015 56.048 -0.236 0.000 1.319 257 H CB -0.359 29.183 29.762 -0.366 0.000 1.379 257 H HN 0.388 nan 8.280 nan 0.000 0.501 258 F N 0.253 120.056 119.950 -0.246 0.000 2.234 258 F HA -0.018 4.508 4.527 -0.001 0.000 0.299 258 F C 2.679 178.331 175.800 -0.246 0.000 1.087 258 F CA 1.097 58.832 58.000 -0.442 0.000 1.340 258 F CB -0.234 38.522 39.000 -0.407 0.000 1.031 258 F HN 0.065 nan 8.300 nan 0.000 0.500 259 R N 0.017 120.537 120.500 0.033 0.000 2.081 259 R HA -0.190 4.149 4.340 -0.001 0.000 0.235 259 R C 2.101 178.389 176.300 -0.021 0.000 1.131 259 R CA 1.564 57.688 56.100 0.040 0.000 0.960 259 R CB -0.391 29.939 30.300 0.050 0.000 0.856 259 R HN 0.162 nan 8.270 nan 0.000 0.436 260 E N 1.076 121.213 120.200 -0.105 0.000 2.077 260 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 260 E C 1.778 178.292 176.600 -0.143 0.000 0.989 260 E CA 1.246 57.571 56.400 -0.123 0.000 0.800 260 E CB -0.201 29.406 29.700 -0.155 0.000 0.746 260 E HN 0.251 nan 8.360 nan 0.000 0.452 261 L N 0.052 121.114 121.223 -0.269 0.000 2.046 261 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 261 L C 2.541 179.468 176.870 0.096 0.000 1.077 261 L CA 1.140 55.893 54.840 -0.145 0.000 0.747 261 L CB -0.453 41.434 42.059 -0.286 0.000 0.896 261 L HN 0.221 nan 8.230 nan 0.000 0.432 262 I N -0.937 119.738 120.570 0.174 0.000 2.179 262 I HA -0.320 3.849 4.170 -0.001 0.000 0.242 262 I C 2.842 179.007 176.117 0.079 0.000 1.088 262 I CA 1.462 62.876 61.300 0.189 0.000 1.357 262 I CB -0.318 37.800 38.000 0.195 0.000 1.051 262 I HN 0.208 nan 8.210 nan 0.000 0.409 263 S N 0.539 116.264 115.700 0.042 0.000 2.399 263 S HA -0.116 4.354 4.470 -0.001 0.000 0.231 263 S C 1.972 176.580 174.600 0.014 0.000 1.022 263 S CA 1.178 59.390 58.200 0.020 0.000 0.983 263 S CB -0.096 63.108 63.200 0.005 0.000 0.803 263 S HN 0.287 nan 8.310 nan 0.000 0.480 264 R N 0.968 121.474 120.500 0.011 0.000 2.317 264 R HA 0.236 4.575 4.340 -0.001 0.000 0.208 264 R C -0.064 176.249 176.300 0.021 0.000 0.914 264 R CA 0.170 56.275 56.100 0.008 0.000 1.060 264 R CB -0.988 29.308 30.300 -0.008 0.000 1.015 264 R HN 0.568 nan 8.270 nan 0.000 0.498 265 N N 0.422 119.142 118.700 0.034 0.000 2.705 265 N HA -0.235 4.504 4.740 -0.001 0.000 0.255 265 N C 0.420 175.957 175.510 0.046 0.000 1.008 265 N CA 0.346 53.417 53.050 0.036 0.000 0.742 265 N CB -0.431 38.068 38.487 0.019 0.000 0.906 265 N HN 0.319 nan 8.380 nan 0.000 0.541 266 A N -0.815 122.048 122.820 0.071 0.000 2.238 266 A HA 0.646 4.966 4.320 -0.001 0.000 0.210 266 A C 0.880 178.523 177.584 0.098 0.000 1.179 266 A CA 1.102 53.180 52.037 0.068 0.000 0.827 266 A CB 0.528 19.550 19.000 0.038 0.000 0.856 266 A HN 0.650 nan 8.150 nan 0.000 0.488 267 A N -1.298 121.594 122.820 0.120 0.000 2.601 267 A HA 0.553 4.872 4.320 -0.001 0.000 0.291 267 A C -0.624 176.957 177.584 -0.005 0.000 1.075 267 A CA -0.180 51.919 52.037 0.104 0.000 0.671 267 A CB 0.295 19.444 19.000 0.248 0.000 1.277 267 A HN -0.021 nan 8.150 nan 0.000 0.417 268 D N -0.279 120.096 120.400 -0.042 0.000 2.338 268 D HA 0.249 4.888 4.640 -0.001 0.000 0.208 268 D C -0.015 176.201 176.300 -0.140 0.000 0.997 268 D CA 1.279 55.234 54.000 -0.074 0.000 0.880 268 D CB 0.623 41.401 40.800 -0.037 0.000 0.980 268 D HN 0.475 nan 8.370 nan 0.000 0.509 269 I N 0.523 120.983 120.570 -0.183 0.000 2.656 269 I HA 0.217 4.386 4.170 -0.001 0.000 0.292 269 I C -1.259 174.813 176.117 -0.074 0.000 1.144 269 I CA -0.824 60.349 61.300 -0.211 0.000 1.038 269 I CB 2.443 40.262 38.000 -0.300 0.000 1.244 269 I HN -0.340 nan 8.210 nan 0.000 0.420 270 F N 3.937 123.879 119.950 -0.013 0.000 2.450 270 F HA 0.398 4.925 4.527 -0.001 0.000 0.332 270 F C 0.608 176.402 175.800 -0.011 0.000 1.093 270 F CA -1.505 56.526 58.000 0.051 0.000 1.003 270 F CB 1.233 40.299 39.000 0.109 0.000 1.151 270 F HN 0.479 nan 8.300 nan 0.000 0.474 271 N N 1.870 120.706 118.700 0.227 0.000 2.696 271 N HA 0.187 4.927 4.740 -0.001 0.000 0.308 271 N C -3.281 172.310 175.510 0.135 0.000 1.915 271 N CA -1.735 51.399 53.050 0.140 0.000 0.906 271 N CB 0.293 38.841 38.487 0.102 0.000 1.284 271 N HN 0.157 nan 8.380 nan 0.000 0.488 272 P HA 0.028 nan 4.420 nan 0.000 0.269 272 P C -0.338 176.988 177.300 0.043 0.000 1.215 272 P CA 0.168 63.277 63.100 0.014 0.000 0.780 272 P CB 1.233 32.800 31.700 -0.222 0.000 0.898 273 D N 1.469 121.868 120.400 -0.002 0.000 2.350 273 D HA 0.012 4.651 4.640 -0.001 0.000 0.249 273 D C 1.290 177.642 176.300 0.086 0.000 1.119 273 D CA -0.446 53.608 54.000 0.089 0.000 0.886 273 D CB 0.933 41.677 40.800 -0.093 0.000 1.195 273 D HN 0.121 nan 8.370 nan 0.000 0.437 274 I N 3.035 123.681 120.570 0.126 0.000 2.315 274 I HA -0.233 3.936 4.170 -0.001 0.000 0.251 274 I C 1.586 177.777 176.117 0.122 0.000 1.125 274 I CA 1.564 62.924 61.300 0.100 0.000 1.392 274 I CB 0.082 38.138 38.000 0.093 0.000 1.065 274 I HN 0.210 nan 8.210 nan 0.000 0.424 275 S N -0.632 115.173 115.700 0.176 0.000 2.593 275 S HA 0.408 4.878 4.470 -0.001 0.000 0.236 275 S C 1.274 176.020 174.600 0.243 0.000 0.991 275 S CA 0.324 58.653 58.200 0.214 0.000 0.963 275 S CB 0.579 63.936 63.200 0.261 0.000 0.865 275 S HN 0.618 nan 8.310 nan 0.000 0.488 276 G N 0.572 109.471 108.800 0.165 0.000 2.958 276 G HA2 0.096 4.055 3.960 -0.001 0.000 0.225 276 G HA3 0.096 4.055 3.960 -0.001 0.000 0.225 276 G C 0.996 175.956 174.900 0.100 0.000 1.036 276 G CA -0.061 45.122 45.100 0.139 0.000 0.880 276 G HN 0.403 nan 8.290 nan 0.000 0.557 277 M N 0.834 120.483 119.600 0.082 0.000 2.319 277 M HA 0.300 4.779 4.480 -0.001 0.000 0.265 277 M C 1.763 178.133 176.300 0.116 0.000 1.068 277 M CA 2.283 57.629 55.300 0.076 0.000 1.118 277 M CB 0.139 32.742 32.600 0.004 0.000 1.395 277 M HN 0.380 nan 8.290 nan 0.000 0.435 278 G N -1.755 107.119 108.800 0.125 0.000 3.006 278 G HA2 0.194 4.153 3.960 -0.001 0.000 0.195 278 G HA3 0.194 4.153 3.960 -0.001 0.000 0.195 278 G C 0.566 175.574 174.900 0.180 0.000 1.034 278 G CA -0.491 44.686 45.100 0.128 0.000 0.807 278 G HN 1.178 nan 8.290 nan 0.000 0.469 279 G N -1.184 107.738 108.800 0.204 0.000 2.324 279 G HA2 0.467 4.427 3.960 -0.001 0.000 0.293 279 G HA3 0.467 4.427 3.960 -0.001 0.000 0.293 279 G C 0.424 175.452 174.900 0.213 0.000 1.297 279 G CA -0.131 45.131 45.100 0.270 0.000 0.853 279 G HN 0.671 nan 8.290 nan 0.000 0.535 280 L N 0.268 121.629 121.223 0.230 0.000 2.179 280 L HA 0.178 4.517 4.340 -0.001 0.000 0.208 280 L C 2.869 179.775 176.870 0.059 0.000 1.096 280 L CA 0.558 55.412 54.840 0.022 0.000 0.779 280 L CB -0.384 41.456 42.059 -0.365 0.000 0.922 280 L HN 0.496 nan 8.230 nan 0.000 0.443 281 I N 0.366 121.089 120.570 0.255 0.000 2.163 281 I HA -0.324 3.846 4.170 -0.001 0.000 0.243 281 I C 2.058 178.221 176.117 0.076 0.000 1.085 281 I CA 1.452 62.845 61.300 0.155 0.000 1.347 281 I CB -0.277 37.745 38.000 0.038 0.000 1.044 281 I HN 0.276 nan 8.210 nan 0.000 0.408 282 D N 0.633 121.128 120.400 0.158 0.000 2.149 282 D HA -0.065 4.575 4.640 -0.001 0.000 0.201 282 D C 2.252 178.571 176.300 0.031 0.000 0.972 282 D CA 1.029 55.108 54.000 0.131 0.000 0.835 282 D CB -0.045 40.880 40.800 0.208 0.000 0.966 282 D HN 0.307 nan 8.370 nan 0.000 0.476 283 I N 0.676 121.250 120.570 0.007 0.000 2.179 283 I HA -0.221 3.948 4.170 -0.001 0.000 0.242 283 I C 2.094 178.182 176.117 -0.048 0.000 1.088 283 I CA 0.565 61.834 61.300 -0.052 0.000 1.357 283 I CB -0.029 37.944 38.000 -0.045 0.000 1.051 283 I HN 0.004 nan 8.210 nan 0.000 0.409 284 I N 0.629 121.173 120.570 -0.043 0.000 2.226 284 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 284 I C 2.561 178.664 176.117 -0.023 0.000 1.100 284 I CA 1.491 62.764 61.300 -0.046 0.000 1.374 284 I CB -1.241 36.719 38.000 -0.067 0.000 1.057 284 I HN 0.272 nan 8.210 nan 0.000 0.413 285 E N 1.472 121.667 120.200 -0.008 0.000 2.051 285 E HA -0.229 4.120 4.350 -0.001 0.000 0.192 285 E C 2.075 178.684 176.600 0.016 0.000 0.991 285 E CA 1.364 57.768 56.400 0.006 0.000 0.799 285 E CB -0.445 29.266 29.700 0.019 0.000 0.748 285 E HN 0.341 nan 8.360 nan 0.000 0.449 286 I N 0.014 120.590 120.570 0.010 0.000 2.394 286 I HA -0.164 4.005 4.170 -0.001 0.000 0.251 286 I C 2.028 178.171 176.117 0.044 0.000 1.136 286 I CA 0.976 62.295 61.300 0.032 0.000 1.425 286 I CB -0.271 37.703 38.000 -0.043 0.000 1.079 286 I HN 0.001 nan 8.210 nan 0.000 0.425 287 S N 0.451 116.151 115.700 0.000 0.000 2.368 287 S HA -0.181 4.288 4.470 -0.001 0.000 0.225 287 S C 1.763 176.340 174.600 -0.038 0.000 1.030 287 S CA 1.833 60.022 58.200 -0.019 0.000 0.999 287 S CB -0.683 62.497 63.200 -0.033 0.000 0.844 287 S HN 0.603 nan 8.310 nan 0.000 0.459 288 N N 0.766 119.451 118.700 -0.025 0.000 2.106 288 N HA -0.098 4.641 4.740 -0.001 0.000 0.188 288 N C 1.807 177.301 175.510 -0.026 0.000 1.029 288 N CA 1.123 54.154 53.050 -0.031 0.000 0.848 288 N CB -0.102 38.374 38.487 -0.018 0.000 1.007 288 N HN 0.485 nan 8.380 nan 0.000 0.423 289 E N 1.067 121.270 120.200 0.004 0.000 2.077 289 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 289 E C 2.139 178.743 176.600 0.006 0.000 0.989 289 E CA 0.995 57.407 56.400 0.020 0.000 0.800 289 E CB -0.115 29.621 29.700 0.060 0.000 0.746 289 E HN 0.368 nan 8.360 nan 0.000 0.452 290 A N 1.105 123.931 122.820 0.011 0.000 1.883 290 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 290 A C 2.300 179.778 177.584 -0.177 0.000 1.186 290 A CA 1.896 53.886 52.037 -0.078 0.000 0.624 290 A CB -0.800 18.124 19.000 -0.127 0.000 0.822 290 A HN 0.231 nan 8.150 nan 0.000 0.444 291 S N 0.284 115.877 115.700 -0.179 0.000 2.365 291 S HA -0.218 4.251 4.470 -0.001 0.000 0.225 291 S C 1.822 176.316 174.600 -0.176 0.000 1.039 291 S CA 1.777 59.836 58.200 -0.235 0.000 1.033 291 S CB -0.629 62.461 63.200 -0.183 0.000 0.887 291 S HN 0.655 nan 8.310 nan 0.000 0.447 292 N N 1.986 120.622 118.700 -0.107 0.000 2.443 292 N HA 0.026 4.765 4.740 -0.001 0.000 0.184 292 N C 0.687 176.156 175.510 -0.069 0.000 1.037 292 N CA 0.659 53.665 53.050 -0.072 0.000 0.896 292 N CB -0.431 38.031 38.487 -0.041 0.000 0.959 292 N HN 0.531 nan 8.380 nan 0.000 0.442 293 N N -0.381 118.267 118.700 -0.087 0.000 2.234 293 N HA 0.111 4.850 4.740 -0.001 0.000 0.227 293 N C 0.524 175.970 175.510 -0.106 0.000 1.151 293 N CA 0.286 53.292 53.050 -0.074 0.000 0.865 293 N CB 1.151 39.613 38.487 -0.041 0.000 1.066 293 N HN 0.164 nan 8.380 nan 0.000 0.515 294 G N 1.514 110.220 108.800 -0.156 0.000 2.153 294 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.252 294 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.252 294 G C 0.002 174.779 174.900 -0.204 0.000 0.994 294 G CA 0.057 45.057 45.100 -0.167 0.000 0.698 294 G HN 0.331 nan 8.290 nan 0.000 0.521 295 I N -0.130 120.253 120.570 -0.311 0.000 2.412 295 I HA 0.614 4.784 4.170 -0.001 0.000 0.296 295 I C 0.330 176.185 176.117 -0.437 0.000 0.987 295 I CA -1.093 60.006 61.300 -0.335 0.000 1.180 295 I CB 1.124 38.807 38.000 -0.528 0.000 1.340 295 I HN -0.028 nan 8.210 nan 0.000 0.455 296 F N 5.251 125.052 119.950 -0.248 0.000 2.450 296 F HA 0.516 5.043 4.527 -0.001 0.000 0.328 296 F C 0.143 175.838 175.800 -0.175 0.000 1.068 296 F CA -0.769 57.137 58.000 -0.157 0.000 1.007 296 F CB 1.181 40.132 39.000 -0.082 0.000 1.251 296 F HN 0.073 nan 8.300 nan 0.000 0.492 297 I N 1.385 122.019 120.570 0.106 0.000 2.406 297 I HA 0.206 4.376 4.170 -0.001 0.000 0.290 297 I C -0.476 175.704 176.117 0.106 0.000 0.999 297 I CA -0.363 60.980 61.300 0.071 0.000 1.124 297 I CB 1.323 39.350 38.000 0.044 0.000 1.289 297 I HN 0.407 nan 8.210 nan 0.000 0.441 298 S N 8.369 124.118 115.700 0.081 0.000 2.542 298 S HA 0.545 5.015 4.470 -0.001 0.000 0.245 298 S C -2.635 172.059 174.600 0.156 0.000 1.325 298 S CA -1.283 57.001 58.200 0.139 0.000 1.176 298 S CB 0.702 63.952 63.200 0.083 0.000 1.045 298 S HN 0.245 nan 8.310 nan 0.000 0.481 299 P HA 0.057 nan 4.420 nan 0.000 0.266 299 P C -0.480 176.951 177.300 0.218 0.000 1.195 299 P CA 0.015 63.199 63.100 0.141 0.000 0.768 299 P CB 0.229 31.981 31.700 0.087 0.000 0.838 300 H N 2.816 121.963 119.070 0.127 0.000 2.562 300 H HA 0.250 4.806 4.556 -0.001 0.000 0.352 300 H C -0.785 174.661 175.328 0.197 0.000 1.125 300 H CA -0.113 56.045 56.048 0.184 0.000 1.379 300 H CB 0.655 30.496 29.762 0.131 0.000 1.464 300 H HN 0.398 nan 8.280 nan 0.000 0.563 301 C N 7.722 126.988 119.300 -0.057 0.000 3.421 301 C HA 0.100 4.559 4.460 -0.001 0.000 0.194 301 C C -0.857 174.268 174.990 0.226 0.000 1.418 301 C CA -0.763 58.325 59.018 0.116 0.000 1.226 301 C CB -1.947 25.858 27.740 0.109 0.000 1.875 301 C HN 0.796 nan 8.230 nan 0.000 0.561 302 W N 5.344 126.601 121.300 -0.072 0.000 1.912 302 W HA 0.494 5.153 4.660 -0.001 0.000 0.399 302 W C -0.223 176.438 176.519 0.236 0.000 0.800 302 W CA -0.209 57.099 57.345 -0.062 0.000 1.593 302 W CB -0.211 29.265 29.460 0.028 0.000 1.769 302 W HN 0.556 nan 8.180 nan 0.000 0.281 303 N N 0.901 119.690 118.700 0.148 0.000 3.243 303 N HA 0.165 4.904 4.740 -0.001 0.000 0.280 303 N C -0.736 174.674 175.510 -0.168 0.000 1.545 303 N CA -0.585 52.518 53.050 0.089 0.000 0.854 303 N CB 1.129 39.697 38.487 0.135 0.000 1.612 303 N HN 0.029 nan 8.380 nan 0.000 0.577 304 S N -0.041 115.193 115.700 -0.777 0.000 2.584 304 S HA 0.132 4.601 4.470 -0.001 0.000 0.270 304 S C 0.906 175.403 174.600 -0.172 0.000 1.346 304 S CA -0.090 57.570 58.200 -0.901 0.000 1.018 304 S CB 0.255 62.978 63.200 -0.795 0.000 0.899 304 S HN 0.433 nan 8.310 nan 0.000 0.542 305 M N 2.472 122.065 119.600 -0.012 0.000 2.571 305 M HA 0.111 4.590 4.480 -0.001 0.000 0.235 305 M C 1.264 177.654 176.300 0.151 0.000 1.216 305 M CA 0.013 55.406 55.300 0.156 0.000 0.979 305 M CB -1.426 31.335 32.600 0.269 0.000 1.616 305 M HN 0.939 nan 8.290 nan 0.000 0.469 306 S N -0.642 115.066 115.700 0.013 0.000 2.836 306 S HA 0.133 4.602 4.470 -0.001 0.000 0.164 306 S C 1.596 176.235 174.600 0.064 0.000 0.714 306 S CA 0.052 58.240 58.200 -0.020 0.000 0.906 306 S CB -0.256 62.864 63.200 -0.134 0.000 0.702 306 S HN 0.132 nan 8.310 nan 0.000 0.571 307 V N 2.670 122.612 119.914 0.046 0.000 2.270 307 V HA -0.110 4.009 4.120 -0.001 0.000 0.245 307 V C 2.983 179.145 176.094 0.114 0.000 1.043 307 V CA 2.287 64.644 62.300 0.094 0.000 1.014 307 V CB -1.371 30.544 31.823 0.154 0.000 0.645 307 V HN 0.651 nan 8.190 nan 0.000 0.447 308 S N 0.377 116.135 115.700 0.098 0.000 2.359 308 S HA -0.227 4.242 4.470 -0.001 0.000 0.224 308 S C 2.229 176.871 174.600 0.071 0.000 1.035 308 S CA 1.611 59.870 58.200 0.099 0.000 1.018 308 S CB -0.618 62.644 63.200 0.104 0.000 0.876 308 S HN 0.656 nan 8.310 nan 0.000 0.448 309 A N 0.836 123.690 122.820 0.057 0.000 1.902 309 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 309 A C 2.303 179.838 177.584 -0.081 0.000 1.181 309 A CA 2.021 54.035 52.037 -0.039 0.000 0.623 309 A CB -1.076 17.900 19.000 -0.039 0.000 0.818 309 A HN 0.471 nan 8.150 nan 0.000 0.443 310 S N -0.513 115.237 115.700 0.084 0.000 2.368 310 S HA -0.044 4.425 4.470 -0.001 0.000 0.225 310 S C 2.204 176.916 174.600 0.186 0.000 1.030 310 S CA 1.576 59.868 58.200 0.154 0.000 0.999 310 S CB -0.503 62.851 63.200 0.256 0.000 0.844 310 S HN 0.830 nan 8.310 nan 0.000 0.459 311 A N 1.772 124.675 122.820 0.138 0.000 1.908 311 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 311 A C 2.276 179.891 177.584 0.052 0.000 1.181 311 A CA 1.908 54.005 52.037 0.101 0.000 0.627 311 A CB -0.810 18.236 19.000 0.077 0.000 0.818 311 A HN 0.700 nan 8.150 nan 0.000 0.445 312 M N -0.397 119.212 119.600 0.016 0.000 2.065 312 M HA -0.139 4.340 4.480 -0.001 0.000 0.259 312 M C 1.965 178.230 176.300 -0.059 0.000 1.069 312 M CA 1.845 57.134 55.300 -0.019 0.000 1.110 312 M CB -0.330 32.251 32.600 -0.031 0.000 1.328 312 M HN 0.423 nan 8.290 nan 0.000 0.405 313 L N -0.910 120.238 121.223 -0.126 0.000 2.046 313 L HA -0.268 4.072 4.340 -0.001 0.000 0.208 313 L C 2.686 179.458 176.870 -0.163 0.000 1.077 313 L CA 1.185 55.906 54.840 -0.198 0.000 0.747 313 L CB -1.439 40.419 42.059 -0.336 0.000 0.896 313 L HN 0.443 nan 8.230 nan 0.000 0.432 314 H N -0.607 118.418 119.070 -0.074 0.000 2.353 314 H HA -0.127 4.428 4.556 -0.001 0.000 0.300 314 H C 2.439 177.713 175.328 -0.091 0.000 1.090 314 H CA 1.733 57.741 56.048 -0.067 0.000 1.327 314 H CB -0.019 29.707 29.762 -0.059 0.000 1.383 314 H HN 0.149 nan 8.280 nan 0.000 0.508 315 V N 0.233 120.154 119.914 0.011 0.000 2.295 315 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 315 V C 2.857 178.929 176.094 -0.037 0.000 1.049 315 V CA 1.579 63.849 62.300 -0.050 0.000 1.024 315 V CB -0.659 31.125 31.823 -0.067 0.000 0.648 315 V HN 0.498 nan 8.190 nan 0.000 0.447 316 C N 0.679 119.959 119.300 -0.033 0.000 2.413 316 C HA -0.130 4.329 4.460 -0.001 0.000 0.277 316 C C 3.186 178.160 174.990 -0.027 0.000 1.265 316 C CA 1.451 60.456 59.018 -0.022 0.000 1.752 316 C CB -1.189 26.535 27.740 -0.026 0.000 1.998 316 C HN 0.768 nan 8.230 nan 0.000 0.489 317 S N -0.185 115.486 115.700 -0.047 0.000 2.507 317 S HA -0.055 4.414 4.470 -0.001 0.000 0.235 317 S C 1.458 176.046 174.600 -0.021 0.000 0.988 317 S CA 1.527 59.700 58.200 -0.044 0.000 0.944 317 S CB -0.289 62.867 63.200 -0.073 0.000 0.762 317 S HN 0.564 nan 8.310 nan 0.000 0.526 318 S N 0.989 116.677 115.700 -0.019 0.000 2.523 318 S HA 0.429 4.898 4.470 -0.001 0.000 0.217 318 S C 0.541 175.128 174.600 -0.021 0.000 0.996 318 S CA -0.410 57.779 58.200 -0.018 0.000 0.921 318 S CB -0.135 63.044 63.200 -0.034 0.000 0.829 318 S HN 0.766 nan 8.310 nan 0.000 0.495 319 I N -0.980 119.579 120.570 -0.018 0.000 2.530 319 I HA 0.515 4.684 4.170 -0.001 0.000 0.297 319 I C -2.325 173.788 176.117 -0.006 0.000 1.011 319 I CA -2.588 58.701 61.300 -0.019 0.000 1.107 319 I CB 1.913 39.898 38.000 -0.025 0.000 1.285 319 I HN -0.247 nan 8.210 nan 0.000 0.436 320 P HA -0.048 nan 4.420 nan 0.000 0.231 320 P C 0.112 177.412 177.300 -0.001 0.000 1.168 320 P CA 0.880 63.975 63.100 -0.008 0.000 0.779 320 P CB -0.037 31.646 31.700 -0.029 0.000 0.844 321 N N -0.784 117.888 118.700 -0.047 0.000 2.467 321 N HA 0.050 4.789 4.740 -0.001 0.000 0.278 321 N C -0.344 175.247 175.510 0.135 0.000 1.306 321 N CA -0.314 52.671 53.050 -0.109 0.000 0.905 321 N CB -0.219 37.993 38.487 -0.458 0.000 1.236 321 N HN -0.191 nan 8.380 nan 0.000 0.509 322 S N 0.106 115.909 115.700 0.171 0.000 2.564 322 S HA 0.140 4.609 4.470 -0.001 0.000 0.278 322 S C 0.195 174.963 174.600 0.280 0.000 1.333 322 S CA -0.160 58.149 58.200 0.182 0.000 1.048 322 S CB 1.035 64.295 63.200 0.100 0.000 0.900 322 S HN 0.284 nan 8.310 nan 0.000 0.505 323 E N 2.251 122.602 120.200 0.252 0.000 2.700 323 E HA 0.329 4.678 4.350 -0.001 0.000 0.253 323 E C -0.300 176.440 176.600 0.233 0.000 1.175 323 E CA -0.627 55.912 56.400 0.231 0.000 1.010 323 E CB 0.542 30.397 29.700 0.258 0.000 1.284 323 E HN 0.626 nan 8.360 nan 0.000 0.557 324 K N 0.339 120.910 120.400 0.284 0.000 2.448 324 K HA 0.210 4.529 4.320 -0.001 0.000 0.278 324 K C -0.265 176.579 176.600 0.408 0.000 1.009 324 K CA -0.066 56.388 56.287 0.278 0.000 0.995 324 K CB 0.552 33.190 32.500 0.230 0.000 0.917 324 K HN 0.369 nan 8.250 nan 0.000 0.481 325 A N 2.914 125.850 122.820 0.195 0.000 2.310 325 A HA 0.122 4.441 4.320 -0.001 0.000 0.299 325 A C -0.273 177.207 177.584 -0.174 0.000 1.147 325 A CA -0.523 51.557 52.037 0.073 0.000 0.818 325 A CB 0.472 19.448 19.000 -0.041 0.000 1.096 325 A HN 0.818 nan 8.150 nan 0.000 0.495 326 E N 1.534 121.589 120.200 -0.241 0.000 2.259 326 E HA 0.446 4.796 4.350 -0.001 0.000 0.281 326 E C -0.631 175.694 176.600 -0.457 0.000 1.037 326 E CA -0.300 55.684 56.400 -0.692 0.000 0.854 326 E CB 0.368 29.904 29.700 -0.272 0.000 1.051 326 E HN 0.586 nan 8.360 nan 0.000 0.409 327 I N 0.695 120.897 120.570 -0.613 0.000 2.646 327 I HA 0.471 4.641 4.170 -0.001 0.000 0.299 327 I C -1.219 174.645 176.117 -0.422 0.000 1.036 327 I CA -0.985 60.106 61.300 -0.347 0.000 1.074 327 I CB 1.492 39.290 38.000 -0.337 0.000 1.258 327 I HN 0.333 nan 8.210 nan 0.000 0.430 328 F N 5.084 124.909 119.950 -0.208 0.000 2.293 328 F HA 0.468 4.994 4.527 -0.001 0.000 0.370 328 F C -1.767 173.958 175.800 -0.124 0.000 1.090 328 F CA -1.569 56.316 58.000 -0.193 0.000 1.133 328 F CB 1.329 40.113 39.000 -0.361 0.000 1.360 328 F HN 0.384 nan 8.300 nan 0.000 0.489 329 P HA -0.206 nan 4.420 nan 0.000 0.218 329 P C 1.202 178.597 177.300 0.158 0.000 1.148 329 P CA 1.384 64.400 63.100 -0.139 0.000 0.822 329 P CB 0.130 31.503 31.700 -0.544 0.000 0.784 330 D N -2.272 118.311 120.400 0.305 0.000 2.348 330 D HA -0.171 4.468 4.640 -0.001 0.000 0.216 330 D C 1.012 177.693 176.300 0.635 0.000 0.970 330 D CA 0.963 55.240 54.000 0.462 0.000 0.889 330 D CB -0.826 40.328 40.800 0.590 0.000 0.912 330 D HN 0.201 nan 8.370 nan 0.000 0.524 331 Y N 0.685 121.205 120.300 0.367 0.000 2.482 331 Y HA 0.175 4.724 4.550 -0.001 0.000 0.270 331 Y C 2.273 178.340 175.900 0.278 0.000 1.152 331 Y CA -1.079 57.239 58.100 0.363 0.000 1.292 331 Y CB -0.017 38.655 38.460 0.354 0.000 1.070 331 Y HN -0.056 nan 8.280 nan 0.000 0.528 332 I N 0.038 120.819 120.570 0.351 0.000 2.163 332 I HA -0.280 3.890 4.170 -0.001 0.000 0.240 332 I C 1.662 177.836 176.117 0.094 0.000 1.081 332 I CA 1.200 62.611 61.300 0.185 0.000 1.353 332 I CB -0.799 37.283 38.000 0.136 0.000 1.054 332 I HN 0.207 nan 8.210 nan 0.000 0.407 333 N N 0.622 119.398 118.700 0.127 0.000 2.331 333 N HA -0.156 4.583 4.740 -0.001 0.000 0.180 333 N C 1.802 177.339 175.510 0.046 0.000 1.019 333 N CA 0.748 53.827 53.050 0.049 0.000 0.881 333 N CB -0.517 38.011 38.487 0.070 0.000 0.972 333 N HN 0.236 nan 8.380 nan 0.000 0.435 334 F N 2.220 122.201 119.950 0.052 0.000 2.095 334 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 334 F C 2.284 178.059 175.800 -0.042 0.000 1.104 334 F CA 1.319 59.350 58.000 0.052 0.000 1.232 334 F CB -0.344 38.732 39.000 0.128 0.000 0.987 334 F HN -0.078 nan 8.300 nan 0.000 0.475 335 S N 0.047 115.667 115.700 -0.133 0.000 2.402 335 S HA -0.159 4.310 4.470 -0.001 0.000 0.229 335 S C 1.817 175.867 174.600 -0.917 0.000 1.021 335 S CA 1.113 58.951 58.200 -0.603 0.000 0.974 335 S CB -0.322 62.697 63.200 -0.301 0.000 0.800 335 S HN 0.386 nan 8.310 nan 0.000 0.484 336 K N 1.228 121.328 120.400 -0.499 0.000 2.280 336 K HA -0.043 4.276 4.320 -0.001 0.000 0.202 336 K C 1.887 178.217 176.600 -0.449 0.000 1.047 336 K CA 0.779 56.802 56.287 -0.441 0.000 0.942 336 K CB -0.074 32.265 32.500 -0.268 0.000 0.739 336 K HN 0.306 nan 8.250 nan 0.000 0.457 337 K N 0.128 120.247 120.400 -0.467 0.000 2.103 337 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 337 K C 1.648 178.072 176.600 -0.293 0.000 1.048 337 K CA 1.778 57.853 56.287 -0.353 0.000 0.930 337 K CB -0.072 32.214 32.500 -0.357 0.000 0.716 337 K HN 0.309 nan 8.250 nan 0.000 0.444 338 F N -2.926 116.811 119.950 -0.356 0.000 2.767 338 F HA 0.351 4.877 4.527 -0.001 0.000 0.323 338 F C 0.217 175.885 175.800 -0.220 0.000 1.091 338 F CA -1.177 56.651 58.000 -0.286 0.000 1.192 338 F CB 0.075 38.879 39.000 -0.326 0.000 1.056 338 F HN -0.190 nan 8.300 nan 0.000 0.571 339 C N 2.201 121.098 119.300 -0.673 0.000 2.482 339 C HA 0.469 4.929 4.460 -0.001 0.000 0.317 339 C C -0.304 174.466 174.990 -0.366 0.000 1.197 339 C CA -0.450 58.279 59.018 -0.482 0.000 1.432 339 C CB 0.886 28.231 27.740 -0.658 0.000 2.062 339 C HN 0.444 nan 8.230 nan 0.000 0.471 340 E N 5.363 125.430 120.200 -0.222 0.000 1.865 340 E HA 0.212 4.561 4.350 -0.001 0.000 0.269 340 E C -0.287 176.155 176.600 -0.263 0.000 1.177 340 E CA 0.049 56.327 56.400 -0.204 0.000 0.932 340 E CB 0.378 30.016 29.700 -0.102 0.000 1.066 340 E HN 0.606 nan 8.360 nan 0.000 0.405 341 L N 5.051 126.054 121.223 -0.367 0.000 2.559 341 L HA 0.003 4.342 4.340 -0.001 0.000 0.282 341 L C -1.147 175.469 176.870 -0.424 0.000 1.232 341 L CA -0.943 53.594 54.840 -0.505 0.000 0.885 341 L CB 0.009 41.560 42.059 -0.847 0.000 1.131 341 L HN 0.383 nan 8.230 nan 0.000 0.498 342 P HA 0.074 nan 4.420 nan 0.000 0.253 342 P C -0.768 176.579 177.300 0.078 0.000 1.459 342 P CA 0.247 63.321 63.100 -0.044 0.000 0.908 342 P CB -0.250 31.504 31.700 0.091 0.000 1.470 343 F N -2.558 117.369 119.950 -0.037 0.000 2.645 343 F HA 0.671 5.198 4.527 -0.001 0.000 0.310 343 F C -1.221 174.571 175.800 -0.014 0.000 1.102 343 F CA -1.394 56.593 58.000 -0.023 0.000 0.952 343 F CB 0.967 39.944 39.000 -0.038 0.000 1.326 343 F HN -0.381 nan 8.300 nan 0.000 0.456 344 D N 2.647 123.169 120.400 0.203 0.000 2.502 344 D HA 0.372 5.011 4.640 -0.001 0.000 0.249 344 D C -0.607 175.854 176.300 0.269 0.000 1.092 344 D CA -0.138 53.935 54.000 0.122 0.000 0.839 344 D CB 2.818 43.634 40.800 0.027 0.000 1.264 344 D HN 0.353 nan 8.370 nan 0.000 0.511 345 I N 3.347 124.058 120.570 0.234 0.000 2.337 345 I HA 0.261 4.431 4.170 -0.001 0.000 0.291 345 I C 0.445 176.647 176.117 0.142 0.000 1.046 345 I CA -0.178 61.254 61.300 0.220 0.000 1.324 345 I CB 0.251 38.377 38.000 0.211 0.000 1.409 345 I HN 0.220 nan 8.210 nan 0.000 0.494 346 I N 6.521 127.200 120.570 0.181 0.000 2.420 346 I HA 0.241 4.410 4.170 -0.001 0.000 0.282 346 I C 0.324 176.485 176.117 0.072 0.000 1.019 346 I CA -0.385 60.965 61.300 0.084 0.000 1.130 346 I CB 1.065 39.066 38.000 0.002 0.000 1.262 346 I HN 0.508 nan 8.210 nan 0.000 0.454 347 D N 3.754 124.142 120.400 -0.019 0.000 3.927 347 D HA -0.310 4.330 4.640 -0.001 0.000 0.142 347 D C 1.060 177.352 176.300 -0.013 0.000 0.830 347 D CA 2.194 56.153 54.000 -0.069 0.000 1.091 347 D CB -0.595 40.174 40.800 -0.053 0.000 0.495 347 D HN 0.761 nan 8.370 nan 0.000 0.489 348 N N 1.972 120.674 118.700 0.005 0.000 2.322 348 N HA -0.007 4.732 4.740 -0.001 0.000 0.194 348 N C -0.278 175.241 175.510 0.014 0.000 1.126 348 N CA 0.601 53.664 53.050 0.022 0.000 0.845 348 N CB 0.375 38.856 38.487 -0.009 0.000 0.976 348 N HN 0.386 nan 8.380 nan 0.000 0.475 349 K N 0.131 120.542 120.400 0.019 0.000 2.468 349 K HA 0.561 4.881 4.320 -0.001 0.000 0.252 349 K C -1.347 175.225 176.600 -0.047 0.000 0.932 349 K CA -0.760 55.482 56.287 -0.074 0.000 0.794 349 K CB 2.640 35.029 32.500 -0.185 0.000 1.241 349 K HN 0.068 nan 8.250 nan 0.000 0.428 350 A N 3.072 125.827 122.820 -0.108 0.000 2.289 350 A HA 0.310 4.629 4.320 -0.001 0.000 0.298 350 A C -0.676 176.836 177.584 -0.119 0.000 1.208 350 A CA -0.441 51.580 52.037 -0.028 0.000 0.845 350 A CB 0.137 19.038 19.000 -0.164 0.000 1.125 350 A HN 0.668 nan 8.150 nan 0.000 0.517 351 H N 3.007 122.108 119.070 0.051 0.000 2.594 351 H HA 0.293 4.848 4.556 -0.001 0.000 0.304 351 H C -0.384 174.974 175.328 0.051 0.000 1.068 351 H CA -0.113 55.952 56.048 0.028 0.000 1.308 351 H CB 1.004 30.780 29.762 0.023 0.000 1.409 351 H HN 0.540 nan 8.280 nan 0.000 0.460 352 I N 3.683 124.285 120.570 0.052 0.000 2.474 352 I HA -0.031 4.138 4.170 -0.001 0.000 0.287 352 I C 1.211 177.357 176.117 0.048 0.000 1.048 352 I CA -0.179 61.120 61.300 -0.001 0.000 1.383 352 I CB 0.537 38.410 38.000 -0.212 0.000 1.412 352 I HN 0.678 nan 8.210 nan 0.000 0.531 353 N N 5.649 124.394 118.700 0.074 0.000 2.379 353 N HA 0.129 4.868 4.740 -0.001 0.000 0.260 353 N C 0.273 175.836 175.510 0.089 0.000 1.254 353 N CA -0.842 52.251 53.050 0.072 0.000 0.958 353 N CB 0.962 39.483 38.487 0.056 0.000 1.208 353 N HN 0.620 nan 8.380 nan 0.000 0.532 354 K N 0.282 120.729 120.400 0.077 0.000 2.397 354 K HA 0.126 4.445 4.320 -0.001 0.000 0.202 354 K C -0.459 176.192 176.600 0.085 0.000 1.022 354 K CA -0.480 55.857 56.287 0.083 0.000 1.141 354 K CB 0.214 32.748 32.500 0.058 0.000 0.857 354 K HN 0.487 nan 8.250 nan 0.000 0.514 355 S N 1.149 116.903 115.700 0.090 0.000 2.593 355 S HA 0.294 4.763 4.470 -0.001 0.000 0.269 355 S C 0.102 174.752 174.600 0.082 0.000 1.334 355 S CA -0.491 57.753 58.200 0.074 0.000 1.015 355 S CB 1.210 64.448 63.200 0.062 0.000 0.912 355 S HN 0.426 nan 8.310 nan 0.000 0.541 356 A N 1.381 124.239 122.820 0.063 0.000 2.483 356 A HA 0.544 4.864 4.320 -0.001 0.000 0.238 356 A C 1.375 178.986 177.584 0.046 0.000 1.070 356 A CA 0.248 52.318 52.037 0.055 0.000 0.770 356 A CB -1.128 17.903 19.000 0.052 0.000 1.008 356 A HN 1.612 nan 8.150 nan 0.000 0.497 357 G N 0.164 108.974 108.800 0.017 0.000 2.622 357 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.307 357 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.307 357 G C 0.716 175.539 174.900 -0.129 0.000 1.226 357 G CA 0.715 45.805 45.100 -0.016 0.000 0.997 357 G HN 1.221 nan 8.290 nan 0.000 0.551 358 L N 2.181 123.387 121.223 -0.027 0.000 2.591 358 L HA 0.406 4.746 4.340 -0.001 0.000 0.228 358 L C 2.234 179.181 176.870 0.128 0.000 1.133 358 L CA 0.820 55.671 54.840 0.018 0.000 0.880 358 L CB -0.277 41.839 42.059 0.096 0.000 1.033 358 L HN 1.912 nan 8.230 nan 0.000 0.450 359 G N 0.997 109.853 108.800 0.093 0.000 2.198 359 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 359 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 359 G C 0.240 175.143 174.900 0.005 0.000 1.025 359 G CA -0.284 44.861 45.100 0.075 0.000 0.769 359 G HN 0.173 nan 8.290 nan 0.000 0.507 360 I N 0.582 121.131 120.570 -0.036 0.000 2.471 360 I HA 0.304 4.473 4.170 -0.001 0.000 0.286 360 I C 0.624 176.588 176.117 -0.256 0.000 1.079 360 I CA -0.312 60.852 61.300 -0.226 0.000 1.398 360 I CB 1.257 38.988 38.000 -0.449 0.000 1.403 360 I HN -0.092 nan 8.210 nan 0.000 0.530 361 V N 8.614 128.360 119.914 -0.279 0.000 2.357 361 V HA 0.451 4.570 4.120 -0.001 0.000 0.281 361 V C 0.050 175.961 176.094 -0.305 0.000 1.015 361 V CA -0.411 61.747 62.300 -0.236 0.000 0.827 361 V CB 1.796 33.531 31.823 -0.147 0.000 1.018 361 V HN 0.464 nan 8.190 nan 0.000 0.432 362 I N 3.791 124.134 120.570 -0.379 0.000 2.474 362 I HA 0.449 4.618 4.170 -0.001 0.000 0.294 362 I C -0.137 175.874 176.117 -0.177 0.000 1.005 362 I CA -0.639 60.467 61.300 -0.323 0.000 1.113 362 I CB 1.933 39.508 38.000 -0.708 0.000 1.289 362 I HN 0.541 nan 8.210 nan 0.000 0.436 363 H N 6.477 125.489 119.070 -0.097 0.000 2.969 363 H HA 0.146 4.701 4.556 -0.001 0.000 0.269 363 H C 0.282 175.581 175.328 -0.048 0.000 1.223 363 H CA -0.047 55.975 56.048 -0.044 0.000 1.400 363 H CB 0.765 30.498 29.762 -0.049 0.000 1.500 363 H HN 0.662 nan 8.280 nan 0.000 0.486 364 E N 1.807 122.046 120.200 0.066 0.000 2.204 364 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 364 E C 0.793 177.448 176.600 0.092 0.000 0.990 364 E CA 0.708 57.140 56.400 0.053 0.000 0.821 364 E CB 0.339 30.204 29.700 0.275 0.000 0.750 364 E HN 0.567 nan 8.360 nan 0.000 0.477 365 D N 0.527 120.992 120.400 0.109 0.000 2.178 365 D HA -0.090 4.549 4.640 -0.001 0.000 0.202 365 D C 1.907 178.239 176.300 0.054 0.000 0.974 365 D CA 0.746 54.806 54.000 0.099 0.000 0.841 365 D CB -0.023 40.830 40.800 0.088 0.000 0.953 365 D HN 0.217 nan 8.370 nan 0.000 0.478 366 I N 0.288 120.876 120.570 0.030 0.000 2.252 366 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 366 I C 2.295 178.356 176.117 -0.093 0.000 1.102 366 I CA 0.384 61.673 61.300 -0.019 0.000 1.385 366 I CB -0.124 37.863 38.000 -0.022 0.000 1.064 366 I HN 0.003 nan 8.210 nan 0.000 0.414 367 L N 0.642 121.745 121.223 -0.200 0.000 2.042 367 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 367 L C 2.587 179.303 176.870 -0.258 0.000 1.076 367 L CA 1.904 56.440 54.840 -0.507 0.000 0.749 367 L CB -0.678 40.807 42.059 -0.958 0.000 0.893 367 L HN 0.083 nan 8.230 nan 0.000 0.432 368 S N -0.721 114.979 115.700 -0.001 0.000 2.370 368 S HA -0.252 4.218 4.470 -0.001 0.000 0.226 368 S C 1.889 176.572 174.600 0.137 0.000 1.033 368 S CA 1.481 59.839 58.200 0.263 0.000 1.011 368 S CB -0.347 63.036 63.200 0.306 0.000 0.852 368 S HN 0.598 nan 8.310 nan 0.000 0.457 369 E N 0.750 120.988 120.200 0.064 0.000 2.153 369 E HA -0.068 4.281 4.350 -0.001 0.000 0.194 369 E C 1.457 178.102 176.600 0.075 0.000 0.988 369 E CA 0.712 57.146 56.400 0.056 0.000 0.811 369 E CB -0.074 29.639 29.700 0.021 0.000 0.746 369 E HN 0.443 nan 8.360 nan 0.000 0.466 370 L N 0.646 121.895 121.223 0.043 0.000 2.599 370 L HA 0.097 4.436 4.340 -0.001 0.000 0.230 370 L C 0.438 177.477 176.870 0.281 0.000 1.141 370 L CA -0.255 54.660 54.840 0.125 0.000 0.877 370 L CB 0.369 42.391 42.059 -0.062 0.000 1.009 370 L HN -0.085 nan 8.230 nan 0.000 0.447 371 S N -0.304 115.506 115.700 0.184 0.000 2.525 371 S HA 0.229 4.698 4.470 -0.001 0.000 0.290 371 S C 0.690 175.377 174.600 0.144 0.000 1.152 371 S CA -0.544 57.770 58.200 0.191 0.000 1.072 371 S CB 2.513 65.881 63.200 0.280 0.000 1.027 371 S HN 0.032 nan 8.310 nan 0.000 0.500 372 I N 1.954 122.594 120.570 0.116 0.000 3.228 372 I HA 0.324 4.494 4.170 -0.001 0.000 0.279 372 I C -0.318 175.888 176.117 0.149 0.000 1.221 372 I CA 0.575 61.926 61.300 0.085 0.000 1.458 372 I CB 0.113 38.124 38.000 0.018 0.000 1.105 372 I HN 0.684 nan 8.210 nan 0.000 0.445 373 Y N 0.102 120.408 120.300 0.011 0.000 2.544 373 Y HA 0.594 5.143 4.550 -0.002 0.000 0.342 373 Y C -0.883 175.004 175.900 -0.022 0.000 1.062 373 Y CA -0.557 57.535 58.100 -0.014 0.000 1.023 373 Y CB 1.359 39.802 38.460 -0.027 0.000 1.308 373 Y HN 0.012 nan 8.280 nan 0.000 0.457 374 S N 5.209 120.581 115.700 -0.546 0.000 2.570 374 S HA 0.783 5.252 4.470 -0.001 0.000 0.270 374 S C -2.654 171.541 174.600 -0.675 0.000 1.149 374 S CA -0.806 57.106 58.200 -0.480 0.000 0.837 374 S CB 2.106 65.065 63.200 -0.401 0.000 1.124 374 S HN 0.750 nan 8.310 nan 0.000 0.465 375 L N 1.763 122.683 121.223 -0.504 0.000 2.431 375 L HA 0.782 5.122 4.340 -0.001 0.000 0.266 375 L C -1.781 174.852 176.870 -0.394 0.000 0.978 375 L CA -0.152 54.454 54.840 -0.391 0.000 0.822 375 L CB 2.000 43.932 42.059 -0.212 0.000 1.310 375 L HN 1.002 nan 8.230 nan 0.000 0.409 376 D N 2.568 122.780 120.400 -0.313 0.000 2.620 376 D HA 0.438 5.077 4.640 -0.001 0.000 0.252 376 D C -1.368 174.809 176.300 -0.205 0.000 1.207 376 D CA -0.121 53.704 54.000 -0.291 0.000 0.884 376 D CB 1.752 42.397 40.800 -0.258 0.000 1.262 376 D HN 0.531 nan 8.370 nan 0.000 0.552 377 E N 2.519 122.588 120.200 -0.218 0.000 2.272 377 E HA 0.466 4.815 4.350 -0.001 0.000 0.269 377 E C -1.068 175.497 176.600 -0.058 0.000 0.877 377 E CA -0.602 55.722 56.400 -0.127 0.000 0.755 377 E CB 1.432 31.042 29.700 -0.150 0.000 1.192 377 E HN 0.190 nan 8.360 nan 0.000 0.422 378 K N 0.000 120.424 120.400 0.041 0.000 2.780 378 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 378 K CA 0.000 56.344 56.287 0.095 0.000 0.838 378 K CB 0.000 32.520 32.500 0.034 0.000 1.064 378 K HN 0.000 nan 8.250 nan 0.000 0.543