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 3byn_1_A DATA FIRST_RESID 34 DATA SEQUENCE QKPYKETYGI SHITRHDMLQ IPEQQKNEKY QVPEFDSSTI KNISSAKGLD DATA SEQUENCE VWDSWPLQNA DGTVANYHGY HIVFALAGDP KNADDTSIYM FYQKVGETSI DATA SEQUENCE DSWKNAGRVF KDSDKFDAND SILKDQTQEW SGSATFTSDG KIRLFYTDFS DATA SEQUENCE GKHYGKQTLT TAQVNVSASD SSLNINGVED YKSIFDGDGK TYQNVQQFID DATA SEQUENCE EGNYSSGDNH TLRDPHYVED KGHKYLVFEA NTGTEDGYQG EESLFNKAYY DATA SEQUENCE GKSTSFFRQE SQKLLQSDKK RTAELANGAL GMIELNDDYT LKKVMKPLIA DATA SEQUENCE SNTVTDEIAR ANVFKMNGKW YLFTDSRGSK MTIDGITSND IYMLGYVSNS DATA SEQUENCE LTGPYKPLNK TGLVLKMDLD PNDVTFTYSH FAVPQAKGNN VVITSYMTNR DATA SEQUENCE GFYADKQSTF APSFLLNIKG KKTSVVKDSI LEQGQLTVNK 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 34 Q HA 0.000 nan 4.340 nan 0.000 0.214 34 Q C 0.000 175.620 176.000 -0.634 0.000 1.003 34 Q CA 0.000 55.411 55.803 -0.653 0.000 1.022 34 Q CB 0.000 28.193 28.738 -0.909 0.000 1.108 35 K N 2.617 122.852 120.400 -0.276 0.000 2.270 35 K HA 0.782 5.102 4.320 -0.000 0.000 0.276 35 K C -1.941 174.701 176.600 0.069 0.000 1.023 35 K CA -0.797 55.439 56.287 -0.086 0.000 0.955 35 K CB -0.024 32.452 32.500 -0.040 0.000 0.975 35 K HN 0.798 nan 8.250 nan 0.000 0.471 36 P HA 0.263 nan 4.420 nan 0.000 0.271 36 P C -1.015 176.344 177.300 0.098 0.000 1.218 36 P CA 0.231 63.428 63.100 0.163 0.000 0.780 36 P CB 0.015 31.753 31.700 0.064 0.000 0.901 37 Y N -1.335 118.866 120.300 -0.166 0.000 2.728 37 Y HA 0.744 5.294 4.550 -0.000 0.000 0.330 37 Y C -1.086 174.654 175.900 -0.267 0.000 1.234 37 Y CA -1.440 56.551 58.100 -0.182 0.000 1.070 37 Y CB 1.653 40.048 38.460 -0.108 0.000 1.300 37 Y HN 0.306 nan 8.280 nan 0.000 0.467 38 K N 1.312 121.620 120.400 -0.154 0.000 2.541 38 K HA 0.541 4.861 4.320 -0.000 0.000 0.250 38 K C -2.017 174.476 176.600 -0.178 0.000 0.950 38 K CA -0.496 55.621 56.287 -0.283 0.000 0.805 38 K CB 1.836 34.189 32.500 -0.246 0.000 1.166 38 K HN 0.743 nan 8.250 nan 0.000 0.430 39 E N 2.186 122.208 120.200 -0.296 0.000 2.294 39 E HA 0.140 4.489 4.350 -0.000 0.000 0.272 39 E C -0.201 176.116 176.600 -0.471 0.000 0.896 39 E CA -0.513 55.649 56.400 -0.397 0.000 0.802 39 E CB 1.507 30.909 29.700 -0.497 0.000 1.267 39 E HN 0.622 nan 8.360 nan 0.000 0.406 40 T N 1.345 115.744 114.554 -0.258 0.000 3.054 40 T HA 0.017 4.367 4.350 -0.000 0.000 0.259 40 T C 0.578 175.494 174.700 0.360 0.000 1.092 40 T CA 0.804 62.968 62.100 0.106 0.000 1.121 40 T CB -0.482 68.473 68.868 0.145 0.000 0.912 40 T HN 0.576 nan 8.240 nan 0.000 0.489 41 Y N 1.085 121.476 120.300 0.152 0.000 4.604 41 Y HA -0.178 4.371 4.550 -0.000 0.000 0.230 41 Y C 1.563 177.503 175.900 0.068 0.000 1.066 41 Y CA 0.717 58.886 58.100 0.115 0.000 1.990 41 Y CB -2.270 36.279 38.460 0.149 0.000 1.619 41 Y HN 0.645 nan 8.280 nan 0.000 0.649 42 G N -0.011 108.870 108.800 0.136 0.000 2.153 42 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.252 42 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.252 42 G C 0.220 175.143 174.900 0.038 0.000 0.994 42 G CA 0.434 45.573 45.100 0.066 0.000 0.698 42 G HN 1.135 nan 8.290 nan 0.000 0.521 43 I N -3.114 117.484 120.570 0.047 0.000 3.067 43 I HA 0.879 5.049 4.170 -0.000 0.000 0.312 43 I C 0.313 176.269 176.117 -0.268 0.000 1.073 43 I CA -1.233 60.005 61.300 -0.104 0.000 1.016 43 I CB 1.847 39.765 38.000 -0.136 0.000 1.227 43 I HN -0.038 nan 8.210 nan 0.000 0.456 44 S N 0.930 116.443 115.700 -0.312 0.000 2.617 44 S HA 0.458 4.928 4.470 -0.000 0.000 0.269 44 S C -0.634 173.613 174.600 -0.587 0.000 1.292 44 S CA -0.376 57.642 58.200 -0.303 0.000 1.010 44 S CB 0.225 63.323 63.200 -0.169 0.000 0.944 44 S HN 0.556 nan 8.310 nan 0.000 0.536 45 H N 0.571 119.628 119.070 -0.022 0.000 2.771 45 H HA 0.350 4.906 4.556 -0.000 0.000 0.361 45 H C -0.741 174.567 175.328 -0.034 0.000 1.108 45 H CA -0.557 55.494 56.048 0.006 0.000 1.201 45 H CB 1.047 30.898 29.762 0.148 0.000 1.681 45 H HN 0.420 nan 8.280 nan 0.000 0.534 46 I N 3.515 124.110 120.570 0.041 0.000 2.347 46 I HA -0.006 4.164 4.170 -0.000 0.000 0.294 46 I C 0.976 177.151 176.117 0.096 0.000 1.090 46 I CA -0.051 61.278 61.300 0.048 0.000 1.314 46 I CB 0.288 38.294 38.000 0.010 0.000 1.423 46 I HN 0.487 nan 8.210 nan 0.000 0.503 47 T N 2.651 117.278 114.554 0.122 0.000 2.922 47 T HA 0.349 4.699 4.350 -0.000 0.000 0.285 47 T C 1.196 175.957 174.700 0.100 0.000 1.005 47 T CA -0.782 61.399 62.100 0.134 0.000 1.061 47 T CB 1.676 70.647 68.868 0.172 0.000 1.007 47 T HN 0.512 nan 8.240 nan 0.000 0.502 48 R N -0.080 120.487 120.500 0.113 0.000 2.105 48 R HA -0.138 4.201 4.340 -0.000 0.000 0.239 48 R C 2.319 178.736 176.300 0.195 0.000 1.135 48 R CA 1.514 57.695 56.100 0.135 0.000 0.967 48 R CB -0.627 29.744 30.300 0.117 0.000 0.861 48 R HN 0.780 nan 8.270 nan 0.000 0.442 49 H N 1.090 120.199 119.070 0.065 0.000 2.353 49 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 49 H C 1.038 176.270 175.328 -0.161 0.000 1.090 49 H CA 1.656 57.526 56.048 -0.297 0.000 1.327 49 H CB 0.252 29.620 29.762 -0.657 0.000 1.383 49 H HN 0.139 nan 8.280 nan 0.000 0.508 50 D N 0.369 120.729 120.400 -0.067 0.000 2.097 50 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 50 D C 2.387 178.602 176.300 -0.141 0.000 0.984 50 D CA 0.749 54.690 54.000 -0.098 0.000 0.826 50 D CB -0.112 40.696 40.800 0.013 0.000 0.973 50 D HN 0.333 nan 8.370 nan 0.000 0.460 51 M N 0.088 119.633 119.600 -0.090 0.000 2.213 51 M HA -0.052 4.427 4.480 -0.000 0.000 0.263 51 M C 2.289 178.520 176.300 -0.116 0.000 1.062 51 M CA 0.715 55.948 55.300 -0.112 0.000 1.105 51 M CB -0.861 31.698 32.600 -0.070 0.000 1.385 51 M HN 0.060 nan 8.290 nan 0.000 0.417 52 L N 0.009 121.168 121.223 -0.106 0.000 2.275 52 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 52 L C 2.374 179.165 176.870 -0.133 0.000 1.119 52 L CA 0.647 55.435 54.840 -0.087 0.000 0.790 52 L CB -0.387 41.648 42.059 -0.039 0.000 0.919 52 L HN 0.305 nan 8.230 nan 0.000 0.443 53 Q N -0.459 119.221 119.800 -0.201 0.000 2.378 53 Q HA -0.007 4.332 4.340 -0.000 0.000 0.205 53 Q C 2.206 178.128 176.000 -0.129 0.000 0.954 53 Q CA 1.000 56.695 55.803 -0.180 0.000 0.901 53 Q CB 0.025 28.631 28.738 -0.220 0.000 0.981 53 Q HN 0.558 nan 8.270 nan 0.000 0.483 54 I N 1.270 121.757 120.570 -0.137 0.000 2.202 54 I HA -0.196 3.973 4.170 -0.000 0.000 0.242 54 I C -0.726 175.372 176.117 -0.032 0.000 1.091 54 I CA 0.899 62.122 61.300 -0.129 0.000 1.368 54 I CB -1.437 36.419 38.000 -0.239 0.000 1.058 54 I HN 0.093 nan 8.210 nan 0.000 0.410 55 P HA -0.239 nan 4.420 nan 0.000 0.216 55 P C 1.428 178.748 177.300 0.033 0.000 1.154 55 P CA 1.577 64.703 63.100 0.043 0.000 0.865 55 P CB 0.073 31.794 31.700 0.034 0.000 0.789 56 E N -0.495 119.710 120.200 0.008 0.000 2.076 56 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 56 E C 2.184 178.799 176.600 0.026 0.000 0.979 56 E CA 1.134 57.541 56.400 0.013 0.000 0.807 56 E CB -0.778 28.922 29.700 -0.000 0.000 0.761 56 E HN 0.161 nan 8.360 nan 0.000 0.454 57 Q N 0.127 119.931 119.800 0.006 0.000 2.119 57 Q HA -0.212 4.128 4.340 -0.000 0.000 0.201 57 Q C 2.022 178.089 176.000 0.112 0.000 0.972 57 Q CA 1.627 57.443 55.803 0.022 0.000 0.847 57 Q CB -0.108 28.567 28.738 -0.104 0.000 0.903 57 Q HN 0.541 nan 8.270 nan 0.000 0.433 58 Q N -0.423 119.432 119.800 0.091 0.000 2.500 58 Q HA -0.123 4.217 4.340 -0.000 0.000 0.213 58 Q C 1.122 177.198 176.000 0.127 0.000 0.974 58 Q CA 0.933 56.827 55.803 0.152 0.000 0.918 58 Q CB 0.002 28.839 28.738 0.165 0.000 0.980 58 Q HN 0.198 nan 8.270 nan 0.000 0.505 59 K N 0.832 121.289 120.400 0.096 0.000 2.365 59 K HA 0.005 4.325 4.320 -0.000 0.000 0.199 59 K C 0.495 177.124 176.600 0.048 0.000 1.045 59 K CA 0.158 56.479 56.287 0.056 0.000 0.962 59 K CB 0.071 32.595 32.500 0.040 0.000 0.759 59 K HN 0.161 nan 8.250 nan 0.000 0.469 60 N N 1.488 120.246 118.700 0.098 0.000 2.442 60 N HA -0.041 4.699 4.740 -0.000 0.000 0.265 60 N C 0.830 176.301 175.510 -0.065 0.000 1.138 60 N CA 0.508 53.573 53.050 0.025 0.000 0.956 60 N CB 1.196 39.727 38.487 0.073 0.000 1.067 60 N HN 0.280 nan 8.380 nan 0.000 0.474 61 E N 3.892 124.024 120.200 -0.114 0.000 2.267 61 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 61 E C 1.532 177.999 176.600 -0.222 0.000 0.998 61 E CA 1.353 57.667 56.400 -0.143 0.000 0.830 61 E CB -0.515 29.108 29.700 -0.128 0.000 0.751 61 E HN 0.745 nan 8.360 nan 0.000 0.491 62 K N -1.155 119.016 120.400 -0.380 0.000 2.218 62 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 62 K C 0.707 177.004 176.600 -0.504 0.000 1.046 62 K CA 1.591 57.544 56.287 -0.555 0.000 0.933 62 K CB -0.173 31.777 32.500 -0.918 0.000 0.728 62 K HN 0.644 nan 8.250 nan 0.000 0.454 63 Y N 0.263 120.549 120.300 -0.023 0.000 2.681 63 Y HA 0.268 4.818 4.550 -0.000 0.000 0.267 63 Y C -0.261 175.619 175.900 -0.033 0.000 1.166 63 Y CA -0.487 57.607 58.100 -0.011 0.000 1.209 63 Y CB 0.279 38.742 38.460 0.004 0.000 1.161 63 Y HN -0.112 nan 8.280 nan 0.000 0.534 64 Q N 0.529 120.325 119.800 -0.007 0.000 2.333 64 Q HA 0.456 4.796 4.340 -0.000 0.000 0.267 64 Q C -0.530 175.346 176.000 -0.208 0.000 1.012 64 Q CA -0.985 54.766 55.803 -0.086 0.000 0.824 64 Q CB 3.000 31.674 28.738 -0.108 0.000 1.290 64 Q HN -0.016 nan 8.270 nan 0.000 0.449 65 V N 5.320 125.085 119.914 -0.250 0.000 2.584 65 V HA 0.007 4.126 4.120 -0.000 0.000 0.303 65 V C -1.630 174.097 176.094 -0.613 0.000 1.035 65 V CA -0.614 61.412 62.300 -0.456 0.000 1.172 65 V CB -0.403 31.272 31.823 -0.247 0.000 0.896 65 V HN 0.681 nan 8.190 nan 0.000 0.486 66 P HA 0.137 nan 4.420 nan 0.000 0.274 66 P C -0.242 176.466 177.300 -0.987 0.000 1.237 66 P CA -0.494 62.117 63.100 -0.815 0.000 0.793 66 P CB 0.669 31.887 31.700 -0.804 0.000 0.977 67 E N 1.039 120.871 120.200 -0.614 0.000 2.414 67 E HA 0.117 4.467 4.350 -0.000 0.000 0.263 67 E C -0.977 175.299 176.600 -0.540 0.000 1.000 67 E CA -0.160 55.959 56.400 -0.468 0.000 0.914 67 E CB 0.025 29.585 29.700 -0.234 0.000 0.948 67 E HN 0.173 nan 8.360 nan 0.000 0.444 68 F N 2.187 122.098 119.950 -0.065 0.000 2.483 68 F HA 0.224 4.750 4.527 -0.000 0.000 0.329 68 F C 0.398 176.185 175.800 -0.023 0.000 1.064 68 F CA -0.924 57.054 58.000 -0.038 0.000 0.986 68 F CB 1.136 40.124 39.000 -0.019 0.000 1.218 68 F HN 0.361 nan 8.300 nan 0.000 0.484 69 D N 0.185 120.706 120.400 0.203 0.000 2.412 69 D HA 0.142 4.782 4.640 -0.000 0.000 0.224 69 D C 0.973 177.322 176.300 0.082 0.000 1.093 69 D CA -0.072 53.988 54.000 0.100 0.000 0.850 69 D CB 1.162 42.005 40.800 0.071 0.000 1.046 69 D HN 0.505 nan 8.370 nan 0.000 0.507 70 S N 1.908 117.643 115.700 0.060 0.000 2.400 70 S HA -0.230 4.240 4.470 -0.000 0.000 0.232 70 S C 1.758 176.363 174.600 0.008 0.000 1.025 70 S CA 1.302 59.519 58.200 0.028 0.000 0.993 70 S CB -0.436 62.770 63.200 0.009 0.000 0.808 70 S HN 0.407 nan 8.310 nan 0.000 0.478 71 S N 1.420 117.127 115.700 0.011 0.000 2.603 71 S HA -0.013 4.457 4.470 -0.000 0.000 0.229 71 S C 1.615 176.220 174.600 0.008 0.000 0.972 71 S CA 0.793 58.995 58.200 0.003 0.000 0.935 71 S CB -0.915 62.287 63.200 0.003 0.000 0.769 71 S HN 0.822 nan 8.310 nan 0.000 0.536 72 T N -1.000 113.564 114.554 0.018 0.000 3.040 72 T HA 0.391 4.741 4.350 -0.000 0.000 0.250 72 T C 0.461 175.167 174.700 0.010 0.000 1.058 72 T CA -0.448 61.664 62.100 0.020 0.000 0.988 72 T CB -0.301 68.589 68.868 0.037 0.000 0.993 72 T HN 0.226 nan 8.240 nan 0.000 0.519 73 I N 2.614 123.184 120.570 -0.000 0.000 2.371 73 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 73 I C 0.181 176.285 176.117 -0.022 0.000 1.028 73 I CA -0.628 60.662 61.300 -0.016 0.000 1.345 73 I CB 0.747 38.731 38.000 -0.026 0.000 1.407 73 I HN 0.198 nan 8.210 nan 0.000 0.501 74 K N 4.821 125.205 120.400 -0.026 0.000 2.267 74 K HA 0.421 4.741 4.320 -0.000 0.000 0.246 74 K C -0.315 176.249 176.600 -0.061 0.000 0.954 74 K CA -0.948 55.319 56.287 -0.033 0.000 0.824 74 K CB 1.725 34.212 32.500 -0.021 0.000 1.167 74 K HN 0.393 nan 8.250 nan 0.000 0.431 75 N N 1.352 120.012 118.700 -0.066 0.000 2.415 75 N HA 0.096 4.836 4.740 -0.000 0.000 0.248 75 N C -0.037 175.387 175.510 -0.143 0.000 1.271 75 N CA 0.034 53.022 53.050 -0.104 0.000 0.913 75 N CB 0.431 38.873 38.487 -0.075 0.000 1.129 75 N HN 0.412 nan 8.380 nan 0.000 0.444 76 I N 1.538 121.959 120.570 -0.249 0.000 2.576 76 I HA -0.129 4.041 4.170 -0.000 0.000 0.288 76 I C 1.787 177.817 176.117 -0.144 0.000 1.126 76 I CA -0.023 61.098 61.300 -0.298 0.000 1.362 76 I CB 0.070 37.689 38.000 -0.634 0.000 1.419 76 I HN 0.566 nan 8.210 nan 0.000 0.533 77 S N 3.341 118.998 115.700 -0.071 0.000 2.383 77 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 77 S C 1.863 176.458 174.600 -0.009 0.000 1.030 77 S CA 1.342 59.524 58.200 -0.030 0.000 1.002 77 S CB -0.390 62.803 63.200 -0.011 0.000 0.829 77 S HN 0.781 nan 8.310 nan 0.000 0.467 78 S N 1.275 116.989 115.700 0.023 0.000 2.562 78 S HA 0.456 4.925 4.470 -0.000 0.000 0.221 78 S C 1.760 176.412 174.600 0.088 0.000 0.975 78 S CA 0.239 58.478 58.200 0.066 0.000 0.918 78 S CB -0.311 62.959 63.200 0.117 0.000 0.772 78 S HN 0.732 nan 8.310 nan 0.000 0.531 79 A N 1.722 124.578 122.820 0.059 0.000 2.072 79 A HA 0.213 4.532 4.320 -0.000 0.000 0.216 79 A C 0.741 178.294 177.584 -0.051 0.000 1.156 79 A CA 0.193 52.240 52.037 0.017 0.000 0.701 79 A CB -0.315 18.641 19.000 -0.072 0.000 0.816 79 A HN 0.333 nan 8.150 nan 0.000 0.458 80 K N -1.651 118.729 120.400 -0.033 0.000 3.619 80 K HA -0.203 4.117 4.320 -0.000 0.000 0.275 80 K C 0.801 177.385 176.600 -0.027 0.000 0.993 80 K CA 0.903 57.176 56.287 -0.024 0.000 0.787 80 K CB -2.529 29.966 32.500 -0.009 0.000 1.431 80 K HN 1.687 nan 8.250 nan 0.000 0.451 81 G N -0.801 107.981 108.800 -0.031 0.000 2.179 81 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.260 81 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.260 81 G C 0.198 175.086 174.900 -0.020 0.000 0.977 81 G CA 0.383 45.471 45.100 -0.019 0.000 0.641 81 G HN 0.315 nan 8.290 nan 0.000 0.533 82 L N 0.970 122.165 121.223 -0.048 0.000 2.375 82 L HA 0.435 4.775 4.340 -0.000 0.000 0.271 82 L C 0.060 176.918 176.870 -0.021 0.000 1.107 82 L CA -1.017 53.796 54.840 -0.045 0.000 0.806 82 L CB 0.628 42.601 42.059 -0.143 0.000 1.146 82 L HN -0.039 nan 8.230 nan 0.000 0.447 83 D N 1.667 122.105 120.400 0.064 0.000 2.390 83 D HA 0.223 4.863 4.640 -0.000 0.000 0.249 83 D C -0.590 175.830 176.300 0.201 0.000 1.144 83 D CA 0.154 54.234 54.000 0.134 0.000 0.880 83 D CB 1.689 42.581 40.800 0.152 0.000 1.182 83 D HN 0.020 nan 8.370 nan 0.000 0.451 84 V N 4.910 124.860 119.914 0.061 0.000 2.376 84 V HA 0.354 4.474 4.120 -0.000 0.000 0.287 84 V C 0.024 176.099 176.094 -0.032 0.000 1.015 84 V CA -0.742 61.492 62.300 -0.109 0.000 0.834 84 V CB 0.598 32.183 31.823 -0.398 0.000 1.001 84 V HN 0.648 nan 8.190 nan 0.000 0.428 85 W N 2.350 123.442 121.300 -0.346 0.000 3.707 85 W HA 0.569 5.229 4.660 -0.001 0.000 0.644 85 W C -0.250 176.132 176.519 -0.228 0.000 2.841 85 W CA -0.521 56.428 57.345 -0.659 0.000 1.040 85 W CB -0.496 28.157 29.460 -1.344 0.000 2.755 85 W HN 0.317 nan 8.180 nan 0.000 0.544 86 D N 1.947 122.304 120.400 -0.073 0.000 2.982 86 D HA 0.171 4.811 4.640 -0.000 0.000 0.222 86 D C -0.022 176.328 176.300 0.083 0.000 1.124 86 D CA 1.077 55.177 54.000 0.166 0.000 0.810 86 D CB 0.296 41.237 40.800 0.235 0.000 1.152 86 D HN 0.428 nan 8.370 nan 0.000 0.538 87 S N 1.936 117.705 115.700 0.115 0.000 2.599 87 S HA 0.837 5.306 4.470 -0.000 0.000 0.287 87 S C -1.287 173.311 174.600 -0.003 0.000 1.105 87 S CA -1.204 56.946 58.200 -0.082 0.000 0.899 87 S CB 1.548 64.649 63.200 -0.166 0.000 1.100 87 S HN 0.556 nan 8.310 nan 0.000 0.482 88 W N 0.126 121.301 121.300 -0.208 0.000 3.274 88 W HA 0.730 5.390 4.660 -0.000 0.000 0.327 88 W C -3.441 173.020 176.519 -0.096 0.000 1.172 88 W CA -2.130 55.022 57.345 -0.322 0.000 1.217 88 W CB 0.524 29.818 29.460 -0.277 0.000 1.376 88 W HN 0.545 nan 8.180 nan 0.000 0.507 89 P HA 0.196 nan 4.420 nan 0.000 0.279 89 P C -0.747 176.728 177.300 0.292 0.000 1.252 89 P CA -0.396 62.760 63.100 0.094 0.000 0.811 89 P CB 1.584 33.326 31.700 0.069 0.000 1.035 90 L N 2.154 123.537 121.223 0.267 0.000 2.477 90 L HA 0.090 4.430 4.340 -0.000 0.000 0.272 90 L C 0.110 177.146 176.870 0.276 0.000 1.157 90 L CA 0.968 55.998 54.840 0.316 0.000 0.889 90 L CB -0.544 41.642 42.059 0.212 0.000 1.158 90 L HN 0.303 nan 8.230 nan 0.000 0.473 91 Q N 3.725 123.717 119.800 0.320 0.000 2.348 91 Q HA 0.446 4.786 4.340 -0.000 0.000 0.271 91 Q C -0.631 175.578 176.000 0.348 0.000 1.067 91 Q CA -1.057 54.936 55.803 0.316 0.000 0.839 91 Q CB 1.618 30.566 28.738 0.349 0.000 1.354 91 Q HN 0.649 nan 8.270 nan 0.000 0.447 92 N N 0.160 119.057 118.700 0.327 0.000 2.354 92 N HA 0.061 4.801 4.740 -0.000 0.000 0.246 92 N C 0.644 176.356 175.510 0.336 0.000 1.285 92 N CA 0.317 53.566 53.050 0.331 0.000 0.925 92 N CB 0.550 39.202 38.487 0.275 0.000 1.174 92 N HN 0.772 nan 8.380 nan 0.000 0.478 93 A N 0.559 123.581 122.820 0.337 0.000 1.986 93 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 93 A C 1.314 179.110 177.584 0.353 0.000 1.171 93 A CA 2.120 54.401 52.037 0.407 0.000 0.640 93 A CB -0.521 18.698 19.000 0.365 0.000 0.811 93 A HN 0.800 nan 8.150 nan 0.000 0.451 94 D N -2.679 117.891 120.400 0.284 0.000 2.349 94 D HA 0.278 4.918 4.640 -0.000 0.000 0.224 94 D C 1.204 177.665 176.300 0.268 0.000 1.029 94 D CA 1.127 55.280 54.000 0.255 0.000 0.879 94 D CB -0.423 40.481 40.800 0.173 0.000 0.906 94 D HN 0.837 nan 8.370 nan 0.000 0.528 95 G N -0.024 108.949 108.800 0.288 0.000 2.213 95 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.226 95 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.226 95 G C 0.539 175.540 174.900 0.169 0.000 0.992 95 G CA 0.256 45.526 45.100 0.284 0.000 0.632 95 G HN 0.758 nan 8.290 nan 0.000 0.511 96 T N -0.470 114.164 114.554 0.133 0.000 2.903 96 T HA 0.501 4.851 4.350 -0.000 0.000 0.314 96 T C 0.732 175.516 174.700 0.141 0.000 1.078 96 T CA 0.000 62.156 62.100 0.093 0.000 1.114 96 T CB 2.033 70.954 68.868 0.088 0.000 0.987 96 T HN 0.908 nan 8.240 nan 0.000 0.548 97 V N 2.551 122.525 119.914 0.099 0.000 2.529 97 V HA 0.411 4.531 4.120 -0.000 0.000 0.292 97 V C 1.140 177.345 176.094 0.184 0.000 1.028 97 V CA -0.348 62.016 62.300 0.106 0.000 1.074 97 V CB -0.435 31.362 31.823 -0.043 0.000 0.958 97 V HN 1.229 nan 8.190 nan 0.000 0.481 98 A N 4.858 127.811 122.820 0.221 0.000 2.351 98 A HA 0.387 4.707 4.320 -0.000 0.000 0.257 98 A C 0.396 178.106 177.584 0.210 0.000 1.087 98 A CA -0.345 51.833 52.037 0.235 0.000 0.798 98 A CB 0.152 19.271 19.000 0.199 0.000 1.033 98 A HN 0.786 nan 8.150 nan 0.000 0.488 99 N N 0.754 119.543 118.700 0.149 0.000 2.558 99 N HA 0.185 4.925 4.740 -0.000 0.000 0.242 99 N C -1.934 173.546 175.510 -0.050 0.000 0.979 99 N CA -0.184 52.910 53.050 0.073 0.000 0.931 99 N CB 0.591 39.114 38.487 0.061 0.000 1.122 99 N HN 0.565 nan 8.380 nan 0.000 0.508 100 Y N 4.636 124.813 120.300 -0.205 0.000 2.535 100 Y HA 0.201 4.750 4.550 -0.000 0.000 0.349 100 Y C 0.581 176.583 175.900 0.170 0.000 0.992 100 Y CA 0.028 58.014 58.100 -0.190 0.000 1.248 100 Y CB -0.299 37.997 38.460 -0.274 0.000 1.124 100 Y HN 0.611 nan 8.280 nan 0.000 0.520 101 H N 3.790 122.692 119.070 -0.280 0.000 2.690 101 H HA -0.236 4.320 4.556 -0.000 0.000 0.309 101 H C 1.339 176.623 175.328 -0.073 0.000 1.138 101 H CA 1.096 57.041 56.048 -0.171 0.000 1.142 101 H CB -1.247 28.365 29.762 -0.250 0.000 1.410 101 H HN 1.122 nan 8.280 nan 0.000 0.409 102 G N -1.274 107.478 108.800 -0.080 0.000 2.176 102 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.232 102 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.232 102 G C -0.335 174.294 174.900 -0.451 0.000 0.986 102 G CA 0.258 45.184 45.100 -0.289 0.000 0.643 102 G HN 0.483 nan 8.290 nan 0.000 0.522 103 Y N 0.044 120.307 120.300 -0.062 0.000 2.524 103 Y HA 0.704 5.254 4.550 -0.000 0.000 0.344 103 Y C 0.715 176.568 175.900 -0.079 0.000 1.012 103 Y CA -0.937 57.127 58.100 -0.061 0.000 1.068 103 Y CB 1.299 39.805 38.460 0.076 0.000 1.249 103 Y HN 0.242 nan 8.280 nan 0.000 0.468 104 H N 1.999 121.178 119.070 0.183 0.000 2.481 104 H HA 0.588 5.144 4.556 -0.000 0.000 0.339 104 H C -0.836 174.642 175.328 0.250 0.000 1.131 104 H CA -0.505 55.645 56.048 0.170 0.000 1.301 104 H CB 1.226 31.080 29.762 0.153 0.000 1.476 104 H HN 0.423 nan 8.280 nan 0.000 0.529 105 I N 2.813 123.571 120.570 0.313 0.000 2.498 105 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 105 I C -0.946 175.171 176.117 0.000 0.000 1.032 105 I CA -0.781 60.582 61.300 0.105 0.000 1.073 105 I CB 2.003 39.898 38.000 -0.175 0.000 1.251 105 I HN 0.250 nan 8.210 nan 0.000 0.426 106 V N 6.608 126.454 119.914 -0.113 0.000 2.483 106 V HA 0.418 4.537 4.120 -0.000 0.000 0.297 106 V C -0.587 175.210 176.094 -0.495 0.000 1.027 106 V CA -0.560 61.548 62.300 -0.321 0.000 0.855 106 V CB 1.635 33.130 31.823 -0.547 0.000 0.995 106 V HN 0.366 nan 8.190 nan 0.000 0.424 107 F N 3.176 122.781 119.950 -0.574 0.000 2.394 107 F HA 0.784 5.311 4.527 0.000 0.000 0.340 107 F C 0.605 175.753 175.800 -1.088 0.000 1.105 107 F CA -0.189 57.308 58.000 -0.838 0.000 1.124 107 F CB 1.577 39.909 39.000 -1.113 0.000 1.145 107 F HN 0.573 nan 8.300 nan 0.000 0.505 108 A N 3.483 126.020 122.820 -0.471 0.000 2.549 108 A HA 0.703 5.023 4.320 -0.000 0.000 0.297 108 A C -1.195 176.207 177.584 -0.305 0.000 1.061 108 A CA -0.828 50.980 52.037 -0.383 0.000 0.690 108 A CB 1.113 20.061 19.000 -0.087 0.000 1.287 108 A HN 0.719 nan 8.150 nan 0.000 0.402 109 L N 1.311 122.254 121.223 -0.467 0.000 2.410 109 L HA 0.533 4.873 4.340 -0.000 0.000 0.273 109 L C 0.587 176.802 176.870 -1.091 0.000 1.152 109 L CA 0.114 54.496 54.840 -0.762 0.000 0.855 109 L CB 0.908 42.246 42.059 -1.202 0.000 1.129 109 L HN 0.896 nan 8.230 nan 0.000 0.463 110 A N 2.406 124.814 122.820 -0.687 0.000 2.572 110 A HA 0.956 5.276 4.320 -0.000 0.000 0.295 110 A C -0.359 177.205 177.584 -0.033 0.000 1.072 110 A CA 0.092 51.875 52.037 -0.422 0.000 0.691 110 A CB 2.097 20.818 19.000 -0.465 0.000 1.291 110 A HN 0.823 nan 8.150 nan 0.000 0.404 111 G N -0.254 108.661 108.800 0.191 0.000 2.342 111 G HA2 0.458 4.417 3.960 -0.000 0.000 0.297 111 G HA3 0.458 4.417 3.960 -0.000 0.000 0.297 111 G C -1.904 173.108 174.900 0.187 0.000 1.313 111 G CA -0.478 44.773 45.100 0.252 0.000 0.830 111 G HN 0.733 nan 8.290 nan 0.000 0.506 112 D N 0.503 120.988 120.400 0.142 0.000 2.382 112 D HA 0.266 4.906 4.640 -0.000 0.000 0.259 112 D C -1.044 175.289 176.300 0.055 0.000 1.224 112 D CA -1.542 52.508 54.000 0.083 0.000 0.894 112 D CB 1.759 42.602 40.800 0.073 0.000 1.127 112 D HN -0.066 nan 8.370 nan 0.000 0.487 113 P HA -0.150 nan 4.420 nan 0.000 0.218 113 P C 1.101 178.389 177.300 -0.019 0.000 1.146 113 P CA 0.927 64.023 63.100 -0.007 0.000 0.813 113 P CB 0.316 32.018 31.700 0.005 0.000 0.778 114 K N -1.980 118.418 120.400 -0.003 0.000 2.366 114 K HA 0.020 4.340 4.320 -0.000 0.000 0.198 114 K C 0.934 177.532 176.600 -0.005 0.000 1.044 114 K CA 0.423 56.705 56.287 -0.009 0.000 0.973 114 K CB -0.940 31.559 32.500 -0.000 0.000 0.767 114 K HN 0.182 nan 8.250 nan 0.000 0.475 115 N N -0.304 118.403 118.700 0.011 0.000 2.573 115 N HA 0.334 5.074 4.740 -0.000 0.000 0.262 115 N C 0.250 175.773 175.510 0.023 0.000 1.029 115 N CA 0.051 53.116 53.050 0.025 0.000 0.882 115 N CB 1.419 39.939 38.487 0.054 0.000 1.204 115 N HN 0.028 nan 8.380 nan 0.000 0.519 116 A N 2.373 125.187 122.820 -0.010 0.000 2.070 116 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 116 A C 0.861 178.465 177.584 0.033 0.000 1.159 116 A CA 1.167 53.177 52.037 -0.046 0.000 0.656 116 A CB 0.034 18.993 19.000 -0.070 0.000 0.800 116 A HN 0.616 nan 8.150 nan 0.000 0.453 117 D N -0.293 120.159 120.400 0.088 0.000 2.340 117 D HA 0.081 4.721 4.640 -0.000 0.000 0.217 117 D C -0.436 175.986 176.300 0.204 0.000 1.081 117 D CA 0.146 54.241 54.000 0.157 0.000 0.842 117 D CB 0.132 41.017 40.800 0.141 0.000 0.934 117 D HN 0.375 nan 8.370 nan 0.000 0.511 118 D N 0.740 121.258 120.400 0.198 0.000 2.456 118 D HA 0.161 4.800 4.640 -0.000 0.000 0.219 118 D C -0.900 175.607 176.300 0.345 0.000 1.126 118 D CA -0.220 53.919 54.000 0.232 0.000 0.890 118 D CB 0.308 41.216 40.800 0.180 0.000 1.025 118 D HN -0.283 nan 8.370 nan 0.000 0.511 119 T N 2.292 117.068 114.554 0.371 0.000 2.949 119 T HA 0.515 4.865 4.350 -0.000 0.000 0.300 119 T C -0.760 174.131 174.700 0.318 0.000 0.988 119 T CA -0.714 61.641 62.100 0.424 0.000 0.993 119 T CB 1.305 70.537 68.868 0.607 0.000 0.984 119 T HN 0.134 nan 8.240 nan 0.000 0.442 120 S N 2.146 117.990 115.700 0.240 0.000 2.599 120 S HA 0.658 5.128 4.470 -0.000 0.000 0.287 120 S C -0.342 174.355 174.600 0.162 0.000 1.105 120 S CA -0.885 57.433 58.200 0.198 0.000 0.899 120 S CB 1.313 64.611 63.200 0.164 0.000 1.100 120 S HN 0.606 nan 8.310 nan 0.000 0.482 121 I N 2.423 123.051 120.570 0.096 0.000 2.342 121 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 121 I C -1.066 175.010 176.117 -0.068 0.000 1.010 121 I CA -0.242 61.090 61.300 0.053 0.000 1.308 121 I CB 0.346 38.386 38.000 0.067 0.000 1.400 121 I HN 0.529 nan 8.210 nan 0.000 0.488 122 Y N 5.567 125.756 120.300 -0.184 0.000 2.457 122 Y HA 0.525 5.075 4.550 -0.000 0.000 0.333 122 Y C 0.123 175.779 175.900 -0.407 0.000 1.119 122 Y CA -0.868 57.034 58.100 -0.330 0.000 1.143 122 Y CB 1.856 40.042 38.460 -0.456 0.000 1.230 122 Y HN 0.439 nan 8.280 nan 0.000 0.469 123 M N 3.579 122.927 119.600 -0.420 0.000 2.072 123 M HA 0.457 4.937 4.480 -0.000 0.000 0.331 123 M C -2.027 173.983 176.300 -0.483 0.000 1.004 123 M CA -0.327 54.647 55.300 -0.544 0.000 0.952 123 M CB 0.426 32.683 32.600 -0.572 0.000 1.511 123 M HN 0.540 nan 8.290 nan 0.000 0.422 124 F N 4.636 124.493 119.950 -0.154 0.000 2.432 124 F HA 0.621 5.148 4.527 -0.000 0.000 0.329 124 F C -0.425 175.552 175.800 0.295 0.000 1.076 124 F CA -0.318 57.731 58.000 0.083 0.000 1.018 124 F CB 1.193 40.245 39.000 0.086 0.000 1.201 124 F HN 0.521 nan 8.300 nan 0.000 0.489 125 Y N -0.220 120.344 120.300 0.440 0.000 2.552 125 Y HA 0.646 5.196 4.550 -0.000 0.000 0.337 125 Y C -1.529 174.422 175.900 0.085 0.000 1.094 125 Y CA -1.439 56.824 58.100 0.271 0.000 1.028 125 Y CB 1.258 39.689 38.460 -0.048 0.000 1.321 125 Y HN 0.681 nan 8.280 nan 0.000 0.456 126 Q N 1.459 121.190 119.800 -0.116 0.000 2.456 126 Q HA 0.563 4.902 4.340 -0.000 0.000 0.283 126 Q C -1.678 174.316 176.000 -0.010 0.000 1.084 126 Q CA -1.374 54.210 55.803 -0.366 0.000 0.801 126 Q CB 2.840 30.907 28.738 -1.119 0.000 1.434 126 Q HN 0.688 nan 8.270 nan 0.000 0.419 127 K N 0.855 121.209 120.400 -0.077 0.000 2.350 127 K HA 0.220 4.539 4.320 -0.000 0.000 0.279 127 K C -0.507 175.907 176.600 -0.310 0.000 1.027 127 K CA -0.444 55.695 56.287 -0.246 0.000 0.969 127 K CB 1.048 33.399 32.500 -0.248 0.000 0.954 127 K HN 0.372 nan 8.250 nan 0.000 0.474 128 V N 2.831 122.495 119.914 -0.416 0.000 2.540 128 V HA 0.073 4.193 4.120 -0.000 0.000 0.297 128 V C 1.388 177.343 176.094 -0.232 0.000 1.024 128 V CA 1.712 63.732 62.300 -0.466 0.000 1.105 128 V CB 0.283 31.804 31.823 -0.503 0.000 0.938 128 V HN 1.188 nan 8.190 nan 0.000 0.482 129 G N 3.933 112.658 108.800 -0.125 0.000 2.391 129 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.204 129 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.204 129 G C 0.088 174.949 174.900 -0.066 0.000 1.012 129 G CA -0.111 44.946 45.100 -0.073 0.000 0.651 129 G HN 0.620 nan 8.290 nan 0.000 0.494 130 E N 0.813 120.945 120.200 -0.112 0.000 2.383 130 E HA 0.480 4.830 4.350 -0.000 0.000 0.264 130 E C 1.336 177.876 176.600 -0.100 0.000 1.050 130 E CA 0.579 56.903 56.400 -0.126 0.000 0.896 130 E CB 0.906 30.486 29.700 -0.200 0.000 0.982 130 E HN 0.453 nan 8.360 nan 0.000 0.424 131 T N -2.252 112.263 114.554 -0.064 0.000 3.010 131 T HA 0.038 4.388 4.350 -0.000 0.000 0.253 131 T C 0.965 175.689 174.700 0.041 0.000 0.939 131 T CA -0.368 61.735 62.100 0.004 0.000 0.910 131 T CB 0.400 69.284 68.868 0.027 0.000 1.226 131 T HN 0.239 nan 8.240 nan 0.000 0.508 132 S N 1.093 116.797 115.700 0.005 0.000 2.558 132 S HA 0.197 4.666 4.470 -0.000 0.000 0.288 132 S C 1.396 176.072 174.600 0.127 0.000 1.318 132 S CA -0.429 57.799 58.200 0.046 0.000 1.056 132 S CB 0.221 63.426 63.200 0.009 0.000 0.853 132 S HN 0.396 nan 8.310 nan 0.000 0.505 133 I N 3.497 124.188 120.570 0.202 0.000 2.315 133 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 133 I C 1.362 177.631 176.117 0.253 0.000 1.125 133 I CA 1.914 63.410 61.300 0.327 0.000 1.392 133 I CB -0.169 37.932 38.000 0.169 0.000 1.065 133 I HN 0.677 nan 8.210 nan 0.000 0.424 134 D N -0.249 120.214 120.400 0.106 0.000 2.348 134 D HA -0.088 4.551 4.640 -0.000 0.000 0.216 134 D C 2.371 178.673 176.300 0.004 0.000 0.970 134 D CA 1.210 55.239 54.000 0.048 0.000 0.889 134 D CB -0.168 40.642 40.800 0.016 0.000 0.912 134 D HN 0.563 nan 8.370 nan 0.000 0.524 135 S N -0.770 114.896 115.700 -0.056 0.000 2.489 135 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 135 S C 0.618 175.047 174.600 -0.284 0.000 0.995 135 S CA -0.313 57.763 58.200 -0.207 0.000 0.934 135 S CB -0.545 62.463 63.200 -0.319 0.000 0.771 135 S HN 0.182 nan 8.310 nan 0.000 0.522 136 W N 3.530 124.816 121.300 -0.024 0.000 2.585 136 W HA 0.424 5.084 4.660 -0.000 0.000 0.337 136 W C 0.488 176.968 176.519 -0.065 0.000 1.226 136 W CA -0.895 56.441 57.345 -0.014 0.000 1.463 136 W CB 0.289 29.793 29.460 0.073 0.000 1.458 136 W HN 0.026 nan 8.180 nan 0.000 0.458 137 K N 2.340 122.668 120.400 -0.121 0.000 2.126 137 K HA 0.167 4.487 4.320 -0.000 0.000 0.257 137 K C 0.030 176.553 176.600 -0.129 0.000 1.007 137 K CA -0.854 55.254 56.287 -0.298 0.000 0.928 137 K CB 0.635 32.645 32.500 -0.816 0.000 1.013 137 K HN 0.146 nan 8.250 nan 0.000 0.473 138 N N 0.786 119.449 118.700 -0.061 0.000 2.476 138 N HA 0.205 4.945 4.740 -0.000 0.000 0.257 138 N C -0.404 175.069 175.510 -0.062 0.000 0.970 138 N CA -0.294 52.669 53.050 -0.144 0.000 0.938 138 N CB 1.545 39.966 38.487 -0.109 0.000 1.144 138 N HN 0.634 nan 8.380 nan 0.000 0.500 139 A N 2.255 125.046 122.820 -0.047 0.000 2.238 139 A HA 0.451 4.771 4.320 -0.000 0.000 0.208 139 A C 1.140 178.628 177.584 -0.160 0.000 1.177 139 A CA 0.769 52.778 52.037 -0.046 0.000 0.804 139 A CB -0.921 18.005 19.000 -0.124 0.000 0.823 139 A HN 1.023 nan 8.150 nan 0.000 0.482 140 G N -0.806 107.881 108.800 -0.190 0.000 2.660 140 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.215 140 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.215 140 G C -0.291 174.273 174.900 -0.561 0.000 1.345 140 G CA -0.403 44.558 45.100 -0.230 0.000 0.877 140 G HN 0.593 nan 8.290 nan 0.000 0.549 141 R N -0.672 119.329 120.500 -0.832 0.000 2.623 141 R HA 0.293 4.633 4.340 -0.000 0.000 0.271 141 R C 1.737 177.735 176.300 -0.503 0.000 1.043 141 R CA 0.182 55.781 56.100 -0.834 0.000 1.083 141 R CB 0.747 30.664 30.300 -0.638 0.000 0.974 141 R HN 0.403 nan 8.270 nan 0.000 0.436 142 V N 3.308 122.923 119.914 -0.499 0.000 2.343 142 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 142 V C 0.567 176.212 176.094 -0.749 0.000 1.051 142 V CA 1.571 63.484 62.300 -0.646 0.000 1.036 142 V CB -0.268 31.042 31.823 -0.855 0.000 0.654 142 V HN 0.442 nan 8.190 nan 0.000 0.451 143 F N -0.245 119.536 119.950 -0.282 0.000 2.458 143 F HA 0.518 5.045 4.527 0.000 0.000 0.330 143 F C 0.444 176.154 175.800 -0.149 0.000 1.082 143 F CA -1.177 56.687 58.000 -0.227 0.000 0.995 143 F CB 0.968 39.835 39.000 -0.221 0.000 1.170 143 F HN -0.191 nan 8.300 nan 0.000 0.478 144 K N 1.152 121.621 120.400 0.115 0.000 2.126 144 K HA 0.130 4.450 4.320 -0.000 0.000 0.257 144 K C 0.170 176.853 176.600 0.138 0.000 1.007 144 K CA -0.609 55.730 56.287 0.086 0.000 0.928 144 K CB 0.776 33.319 32.500 0.072 0.000 1.013 144 K HN 0.506 nan 8.250 nan 0.000 0.473 145 D N 0.557 121.031 120.400 0.123 0.000 2.182 145 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 145 D C 1.749 178.205 176.300 0.260 0.000 0.986 145 D CA 1.608 55.707 54.000 0.165 0.000 0.847 145 D CB -0.084 40.809 40.800 0.156 0.000 0.942 145 D HN 0.557 nan 8.370 nan 0.000 0.467 146 S N -0.006 115.841 115.700 0.244 0.000 2.453 146 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 146 S C 1.456 176.238 174.600 0.304 0.000 1.005 146 S CA 0.513 58.907 58.200 0.323 0.000 0.949 146 S CB 0.043 63.350 63.200 0.179 0.000 0.774 146 S HN 0.017 nan 8.310 nan 0.000 0.510 147 D N 3.090 123.633 120.400 0.238 0.000 2.123 147 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 147 D C 2.038 178.483 176.300 0.241 0.000 0.992 147 D CA 1.735 55.908 54.000 0.289 0.000 0.833 147 D CB -0.287 40.741 40.800 0.379 0.000 0.954 147 D HN 0.817 nan 8.370 nan 0.000 0.455 148 K N -0.077 120.337 120.400 0.023 0.000 2.211 148 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 148 K C 1.840 178.179 176.600 -0.434 0.000 1.050 148 K CA 0.892 56.960 56.287 -0.364 0.000 0.945 148 K CB -0.372 31.814 32.500 -0.524 0.000 0.732 148 K HN 0.101 nan 8.250 nan 0.000 0.451 149 F N 2.369 122.305 119.950 -0.024 0.000 2.219 149 F HA 0.019 4.545 4.527 -0.001 0.000 0.294 149 F C 1.813 177.605 175.800 -0.014 0.000 1.086 149 F CA 0.769 58.754 58.000 -0.025 0.000 1.330 149 F CB -0.344 38.652 39.000 -0.006 0.000 1.047 149 F HN -0.038 nan 8.300 nan 0.000 0.495 150 D N 0.438 120.957 120.400 0.198 0.000 2.263 150 D HA -0.103 4.536 4.640 -0.000 0.000 0.208 150 D C 2.212 178.561 176.300 0.082 0.000 0.971 150 D CA 1.117 55.197 54.000 0.132 0.000 0.867 150 D CB -0.446 40.439 40.800 0.142 0.000 0.929 150 D HN 0.230 nan 8.370 nan 0.000 0.492 151 A N 0.754 123.593 122.820 0.030 0.000 2.172 151 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 151 A C 0.538 178.092 177.584 -0.050 0.000 1.154 151 A CA 0.340 52.355 52.037 -0.038 0.000 0.701 151 A CB -0.295 18.532 19.000 -0.289 0.000 0.789 151 A HN 0.145 nan 8.150 nan 0.000 0.465 152 N N 0.599 119.282 118.700 -0.028 0.000 2.714 152 N HA -0.138 4.602 4.740 -0.000 0.000 0.253 152 N C -0.858 174.620 175.510 -0.054 0.000 1.024 152 N CA 1.416 54.455 53.050 -0.019 0.000 0.726 152 N CB -1.021 37.468 38.487 0.003 0.000 0.908 152 N HN 0.740 nan 8.380 nan 0.000 0.542 153 D N -0.801 119.538 120.400 -0.102 0.000 2.575 153 D HA 0.296 4.936 4.640 -0.000 0.000 0.250 153 D C 0.569 176.788 176.300 -0.135 0.000 1.279 153 D CA -0.391 53.528 54.000 -0.134 0.000 0.925 153 D CB 0.947 41.613 40.800 -0.222 0.000 1.261 153 D HN -0.030 nan 8.370 nan 0.000 0.567 154 S N 2.897 118.541 115.700 -0.093 0.000 2.359 154 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 154 S C 2.055 176.589 174.600 -0.109 0.000 1.035 154 S CA 0.875 59.028 58.200 -0.079 0.000 1.018 154 S CB 0.049 63.217 63.200 -0.055 0.000 0.876 154 S HN 0.619 nan 8.310 nan 0.000 0.448 155 I N 1.087 121.579 120.570 -0.130 0.000 2.202 155 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 155 I C 2.171 178.165 176.117 -0.205 0.000 1.091 155 I CA 1.054 62.263 61.300 -0.153 0.000 1.368 155 I CB -0.368 37.541 38.000 -0.152 0.000 1.058 155 I HN 0.215 nan 8.210 nan 0.000 0.410 156 L N 1.172 122.239 121.223 -0.260 0.000 2.079 156 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 156 L C 2.570 179.203 176.870 -0.394 0.000 1.081 156 L CA 1.564 56.191 54.840 -0.354 0.000 0.752 156 L CB -0.516 41.238 42.059 -0.509 0.000 0.896 156 L HN 0.362 nan 8.230 nan 0.000 0.433 157 K N -1.468 118.716 120.400 -0.359 0.000 2.504 157 K HA -0.116 4.204 4.320 -0.000 0.000 0.195 157 K C 0.531 176.961 176.600 -0.283 0.000 1.036 157 K CA 1.160 57.169 56.287 -0.463 0.000 0.984 157 K CB -0.038 32.352 32.500 -0.183 0.000 0.788 157 K HN 0.212 nan 8.250 nan 0.000 0.488 158 D N 1.301 121.581 120.400 -0.200 0.000 2.369 158 D HA -0.036 4.604 4.640 -0.000 0.000 0.211 158 D C -0.070 176.140 176.300 -0.150 0.000 1.077 158 D CA 0.172 54.094 54.000 -0.131 0.000 0.842 158 D CB 0.258 40.993 40.800 -0.108 0.000 0.947 158 D HN 0.351 nan 8.370 nan 0.000 0.509 159 Q N 0.906 120.591 119.800 -0.191 0.000 2.330 159 Q HA 0.049 4.389 4.340 -0.000 0.000 0.279 159 Q C 0.972 176.932 176.000 -0.067 0.000 1.024 159 Q CA 0.594 56.311 55.803 -0.144 0.000 0.900 159 Q CB 0.790 29.441 28.738 -0.146 0.000 1.221 159 Q HN 0.149 nan 8.270 nan 0.000 0.396 160 T N -0.010 114.542 114.554 -0.003 0.000 2.954 160 T HA 0.225 4.575 4.350 -0.000 0.000 0.252 160 T C 0.250 175.048 174.700 0.165 0.000 0.983 160 T CA -0.125 62.027 62.100 0.086 0.000 0.941 160 T CB 0.540 69.473 68.868 0.109 0.000 1.141 160 T HN 0.605 nan 8.240 nan 0.000 0.500 161 Q N 0.261 120.175 119.800 0.190 0.000 2.416 161 Q HA 0.492 4.832 4.340 -0.000 0.000 0.281 161 Q C -1.761 174.357 176.000 0.196 0.000 1.067 161 Q CA -0.672 55.258 55.803 0.211 0.000 0.809 161 Q CB 2.797 31.655 28.738 0.200 0.000 1.418 161 Q HN 0.358 nan 8.270 nan 0.000 0.411 162 E N 1.259 121.662 120.200 0.339 0.000 2.114 162 E HA 0.280 4.630 4.350 -0.000 0.000 0.266 162 E C -1.133 175.880 176.600 0.687 0.000 0.896 162 E CA -0.383 56.295 56.400 0.464 0.000 0.750 162 E CB 1.119 30.979 29.700 0.266 0.000 1.121 162 E HN 0.264 nan 8.360 nan 0.000 0.413 163 W N 0.845 122.378 121.300 0.387 0.000 2.630 163 W HA 0.359 5.019 4.660 0.000 0.000 0.365 163 W C 0.576 177.276 176.519 0.301 0.000 1.270 163 W CA -1.338 56.182 57.345 0.293 0.000 1.291 163 W CB 0.309 29.897 29.460 0.214 0.000 1.440 163 W HN 0.256 nan 8.180 nan 0.000 0.652 164 S N 0.097 116.040 115.700 0.405 0.000 2.580 164 S HA 0.592 5.061 4.470 -0.000 0.000 0.266 164 S C 0.415 174.864 174.600 -0.251 0.000 1.354 164 S CA 0.565 58.798 58.200 0.056 0.000 1.008 164 S CB 0.739 63.985 63.200 0.077 0.000 0.898 164 S HN 0.673 nan 8.310 nan 0.000 0.555 165 G N 0.144 108.302 108.800 -1.070 0.000 2.795 165 G HA2 0.607 4.566 3.960 -0.000 0.000 0.127 165 G HA3 0.607 4.566 3.960 -0.000 0.000 0.127 165 G C -1.064 173.115 174.900 -1.203 0.000 1.203 165 G CA 0.086 44.746 45.100 -0.734 0.000 1.145 165 G HN 1.155 nan 8.290 nan 0.000 0.580 166 S N -1.577 113.683 115.700 -0.734 0.000 2.656 166 S HA 0.877 5.347 4.470 -0.000 0.000 0.273 166 S C -0.957 173.694 174.600 0.085 0.000 1.168 166 S CA 0.061 58.026 58.200 -0.391 0.000 0.817 166 S CB 1.611 64.803 63.200 -0.012 0.000 1.146 166 S HN 2.323 nan 8.310 nan 0.000 0.475 167 A N 0.552 123.558 122.820 0.310 0.000 2.437 167 A HA 0.804 5.124 4.320 -0.000 0.000 0.293 167 A C -0.524 177.202 177.584 0.238 0.000 1.038 167 A CA -0.536 51.627 52.037 0.209 0.000 0.708 167 A CB 1.677 20.766 19.000 0.148 0.000 1.251 167 A HN 0.939 nan 8.150 nan 0.000 0.409 168 T N 1.309 115.930 114.554 0.112 0.000 2.888 168 T HA 0.605 4.955 4.350 -0.000 0.000 0.284 168 T C -1.359 173.461 174.700 0.200 0.000 1.017 168 T CA -0.266 61.907 62.100 0.121 0.000 1.022 168 T CB 0.421 69.175 68.868 -0.190 0.000 1.013 168 T HN 0.618 nan 8.240 nan 0.000 0.465 169 F N 5.047 125.064 119.950 0.111 0.000 2.334 169 F HA 0.415 4.942 4.527 -0.000 0.000 0.367 169 F C 0.910 176.790 175.800 0.134 0.000 1.115 169 F CA -1.188 56.896 58.000 0.141 0.000 1.116 169 F CB 0.263 39.386 39.000 0.204 0.000 1.230 169 F HN 0.629 nan 8.300 nan 0.000 0.484 170 T N 1.149 115.671 114.554 -0.052 0.000 2.802 170 T HA 0.146 4.495 4.350 -0.000 0.000 0.305 170 T C 1.392 175.951 174.700 -0.235 0.000 1.053 170 T CA 0.015 62.076 62.100 -0.064 0.000 1.058 170 T CB 0.956 69.847 68.868 0.038 0.000 0.988 170 T HN 0.651 nan 8.240 nan 0.000 0.539 171 S N 0.212 115.860 115.700 -0.086 0.000 2.447 171 S HA -0.123 4.347 4.470 -0.000 0.000 0.233 171 S C 1.247 175.775 174.600 -0.120 0.000 1.006 171 S CA 0.852 58.991 58.200 -0.100 0.000 0.957 171 S CB -0.556 62.635 63.200 -0.014 0.000 0.773 171 S HN 0.920 nan 8.310 nan 0.000 0.507 172 D N 0.534 120.883 120.400 -0.085 0.000 2.336 172 D HA 0.232 4.871 4.640 -0.000 0.000 0.228 172 D C 1.163 177.423 176.300 -0.066 0.000 1.120 172 D CA 0.379 54.346 54.000 -0.055 0.000 0.839 172 D CB -0.594 40.206 40.800 -0.000 0.000 0.932 172 D HN 0.582 nan 8.370 nan 0.000 0.509 173 G N 0.728 109.395 108.800 -0.222 0.000 2.160 173 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 173 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 173 G C -0.128 174.912 174.900 0.233 0.000 1.022 173 G CA -0.165 44.821 45.100 -0.191 0.000 0.741 173 G HN 0.323 nan 8.290 nan 0.000 0.508 174 K N -0.083 120.405 120.400 0.146 0.000 2.156 174 K HA 0.616 4.936 4.320 -0.000 0.000 0.254 174 K C 0.480 177.275 176.600 0.325 0.000 0.950 174 K CA -1.091 55.348 56.287 0.253 0.000 0.849 174 K CB 1.778 34.343 32.500 0.108 0.000 1.100 174 K HN 0.223 nan 8.250 nan 0.000 0.434 175 I N 2.637 123.339 120.570 0.220 0.000 2.322 175 I HA 0.124 4.293 4.170 -0.000 0.000 0.292 175 I C 0.410 176.478 176.117 -0.082 0.000 1.060 175 I CA -0.512 60.850 61.300 0.104 0.000 1.309 175 I CB 0.342 38.321 38.000 -0.036 0.000 1.415 175 I HN 0.204 nan 8.210 nan 0.000 0.492 176 R N 6.882 127.285 120.500 -0.163 0.000 2.275 176 R HA 0.461 4.801 4.340 -0.000 0.000 0.326 176 R C -1.485 174.458 176.300 -0.594 0.000 0.973 176 R CA -0.653 55.165 56.100 -0.469 0.000 0.854 176 R CB 0.668 30.578 30.300 -0.650 0.000 1.156 176 R HN 0.524 nan 8.270 nan 0.000 0.487 177 L N 5.047 125.889 121.223 -0.634 0.000 2.325 177 L HA 0.621 4.961 4.340 -0.000 0.000 0.279 177 L C -1.436 175.021 176.870 -0.689 0.000 1.054 177 L CA 0.015 54.526 54.840 -0.549 0.000 0.804 177 L CB 0.613 42.383 42.059 -0.481 0.000 1.200 177 L HN 0.579 nan 8.230 nan 0.000 0.436 178 F N 5.489 125.424 119.950 -0.026 0.000 2.507 178 F HA 0.608 5.134 4.527 -0.001 0.000 0.325 178 F C -0.419 175.444 175.800 0.105 0.000 1.116 178 F CA -0.418 57.608 58.000 0.045 0.000 0.930 178 F CB 1.397 40.399 39.000 0.003 0.000 1.146 178 F HN 0.564 nan 8.300 nan 0.000 0.447 179 Y N -1.338 119.045 120.300 0.137 0.000 2.840 179 Y HA 0.746 5.296 4.550 -0.000 0.000 0.324 179 Y C -1.402 174.566 175.900 0.114 0.000 1.378 179 Y CA -1.339 56.817 58.100 0.093 0.000 1.077 179 Y CB 1.183 39.756 38.460 0.188 0.000 1.361 179 Y HN 0.330 nan 8.280 nan 0.000 0.459 180 T N 2.389 116.966 114.554 0.039 0.000 2.743 180 T HA 0.173 4.523 4.350 -0.000 0.000 0.292 180 T C -1.218 173.410 174.700 -0.120 0.000 0.972 180 T CA -0.416 61.657 62.100 -0.046 0.000 0.967 180 T CB 0.462 69.468 68.868 0.231 0.000 0.926 180 T HN 0.594 nan 8.240 nan 0.000 0.459 181 D N 3.078 123.271 120.400 -0.346 0.000 2.352 181 D HA 0.102 4.742 4.640 -0.000 0.000 0.245 181 D C -0.836 175.371 176.300 -0.154 0.000 1.224 181 D CA -0.595 53.275 54.000 -0.217 0.000 0.879 181 D CB 0.034 40.655 40.800 -0.299 0.000 1.057 181 D HN 0.344 nan 8.370 nan 0.000 0.491 182 F N 3.206 122.953 119.950 -0.339 0.000 2.415 182 F HA 0.349 4.877 4.527 0.000 0.000 0.348 182 F C -0.232 175.381 175.800 -0.311 0.000 1.119 182 F CA -0.663 57.032 58.000 -0.509 0.000 1.069 182 F CB 1.474 39.766 39.000 -1.179 0.000 1.124 182 F HN 0.163 nan 8.300 nan 0.000 0.472 183 S N 4.263 119.434 115.700 -0.881 0.000 2.520 183 S HA 0.389 4.859 4.470 -0.000 0.000 0.324 183 S C 0.973 175.089 174.600 -0.807 0.000 1.069 183 S CA -0.097 57.735 58.200 -0.614 0.000 1.121 183 S CB 0.680 63.668 63.200 -0.354 0.000 0.971 183 S HN 1.008 nan 8.310 nan 0.000 0.463 184 G N 3.333 111.857 108.800 -0.460 0.000 2.471 184 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.219 184 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.219 184 G C 1.425 176.236 174.900 -0.148 0.000 1.125 184 G CA 0.878 45.886 45.100 -0.153 0.000 0.775 184 G HN 0.782 nan 8.290 nan 0.000 0.548 185 K N -0.470 119.832 120.400 -0.163 0.000 2.296 185 K HA 0.164 4.484 4.320 -0.000 0.000 0.200 185 K C 1.574 178.057 176.600 -0.194 0.000 1.048 185 K CA 1.379 57.574 56.287 -0.153 0.000 0.966 185 K CB -0.935 31.509 32.500 -0.094 0.000 0.754 185 K HN 0.803 nan 8.250 nan 0.000 0.466 186 H N -1.732 117.235 119.070 -0.172 0.000 2.507 186 H HA 0.529 5.085 4.556 -0.000 0.000 0.271 186 H C -0.027 175.354 175.328 0.089 0.000 1.224 186 H CA -0.432 55.589 56.048 -0.046 0.000 1.000 186 H CB -1.123 28.610 29.762 -0.048 0.000 1.663 186 H HN 0.473 nan 8.280 nan 0.000 0.548 187 Y N -0.708 119.615 120.300 0.039 0.000 3.589 187 Y HA -0.226 4.324 4.550 -0.001 0.000 0.218 187 Y C 1.797 177.829 175.900 0.221 0.000 1.234 187 Y CA 1.346 59.565 58.100 0.198 0.000 1.576 187 Y CB -1.777 36.763 38.460 0.133 0.000 1.487 187 Y HN 1.275 nan 8.280 nan 0.000 0.616 188 G N 0.130 108.959 108.800 0.048 0.000 2.198 188 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.257 188 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.257 188 G C 0.216 174.969 174.900 -0.245 0.000 1.042 188 G CA 0.163 45.123 45.100 -0.233 0.000 0.791 188 G HN 0.640 nan 8.290 nan 0.000 0.502 189 K N -0.022 120.226 120.400 -0.253 0.000 2.489 189 K HA 0.288 4.608 4.320 -0.000 0.000 0.278 189 K C 0.332 176.801 176.600 -0.219 0.000 1.000 189 K CA 0.493 56.699 56.287 -0.135 0.000 1.012 189 K CB 0.165 32.584 32.500 -0.135 0.000 0.903 189 K HN 0.460 nan 8.250 nan 0.000 0.485 190 Q N 2.068 121.827 119.800 -0.068 0.000 2.321 190 Q HA 0.296 4.635 4.340 -0.000 0.000 0.270 190 Q C -1.477 174.452 176.000 -0.118 0.000 1.032 190 Q CA -0.656 55.091 55.803 -0.092 0.000 0.784 190 Q CB 2.593 31.311 28.738 -0.034 0.000 1.264 190 Q HN 0.511 nan 8.270 nan 0.000 0.448 191 T N 2.510 116.967 114.554 -0.163 0.000 2.841 191 T HA 0.411 4.761 4.350 -0.000 0.000 0.285 191 T C -0.284 174.291 174.700 -0.208 0.000 0.991 191 T CA -0.733 61.252 62.100 -0.192 0.000 0.966 191 T CB 0.624 69.375 68.868 -0.195 0.000 0.962 191 T HN 0.381 nan 8.240 nan 0.000 0.438 192 L N 3.647 124.760 121.223 -0.183 0.000 2.534 192 L HA 0.320 4.659 4.340 -0.000 0.000 0.271 192 L C 0.448 177.252 176.870 -0.110 0.000 1.178 192 L CA 0.179 54.929 54.840 -0.149 0.000 0.907 192 L CB -0.234 41.729 42.059 -0.160 0.000 1.164 192 L HN 0.648 nan 8.230 nan 0.000 0.482 193 T N 1.180 115.642 114.554 -0.152 0.000 2.900 193 T HA 0.455 4.804 4.350 -0.000 0.000 0.295 193 T C -0.254 174.485 174.700 0.064 0.000 1.044 193 T CA -0.506 61.507 62.100 -0.146 0.000 0.995 193 T CB 2.410 70.973 68.868 -0.508 0.000 1.072 193 T HN 0.582 nan 8.240 nan 0.000 0.473 194 T N 0.648 115.285 114.554 0.139 0.000 2.916 194 T HA 0.830 5.180 4.350 -0.000 0.000 0.292 194 T C -1.650 173.137 174.700 0.145 0.000 1.055 194 T CA -0.417 61.698 62.100 0.026 0.000 1.009 194 T CB 1.216 70.026 68.868 -0.097 0.000 1.118 194 T HN 0.987 nan 8.240 nan 0.000 0.497 195 A N 2.504 125.293 122.820 -0.052 0.000 2.589 195 A HA 0.652 4.971 4.320 -0.000 0.000 0.296 195 A C -1.114 176.339 177.584 -0.218 0.000 1.062 195 A CA -0.710 51.313 52.037 -0.023 0.000 0.686 195 A CB 1.685 20.692 19.000 0.013 0.000 1.282 195 A HN 0.794 nan 8.150 nan 0.000 0.404 196 Q N 1.267 120.974 119.800 -0.155 0.000 2.274 196 Q HA 0.571 4.911 4.340 -0.000 0.000 0.256 196 Q C -1.269 174.624 176.000 -0.177 0.000 0.927 196 Q CA -0.433 55.268 55.803 -0.170 0.000 0.939 196 Q CB 1.084 29.770 28.738 -0.086 0.000 1.201 196 Q HN 0.598 nan 8.270 nan 0.000 0.426 197 V N 4.820 124.614 119.914 -0.201 0.000 2.364 197 V HA 0.242 4.362 4.120 -0.000 0.000 0.272 197 V C -0.306 175.695 176.094 -0.156 0.000 1.036 197 V CA -0.975 61.191 62.300 -0.223 0.000 0.880 197 V CB 1.066 32.746 31.823 -0.238 0.000 0.991 197 V HN 0.751 nan 8.190 nan 0.000 0.460 198 N N 4.027 122.643 118.700 -0.141 0.000 2.408 198 N HA 0.419 5.158 4.740 -0.000 0.000 0.257 198 N C -0.710 174.722 175.510 -0.129 0.000 1.064 198 N CA -0.051 52.942 53.050 -0.094 0.000 0.952 198 N CB 1.873 40.321 38.487 -0.065 0.000 1.093 198 N HN 0.442 nan 8.380 nan 0.000 0.490 199 V N 1.507 121.352 119.914 -0.115 0.000 2.525 199 V HA 0.261 4.381 4.120 -0.000 0.000 0.299 199 V C 0.066 176.107 176.094 -0.089 0.000 1.034 199 V CA -0.756 61.440 62.300 -0.173 0.000 0.863 199 V CB 1.839 33.450 31.823 -0.355 0.000 0.999 199 V HN 0.516 nan 8.190 nan 0.000 0.423 200 S N 3.429 119.052 115.700 -0.127 0.000 2.537 200 S HA 0.752 5.221 4.470 -0.000 0.000 0.275 200 S C 0.199 174.705 174.600 -0.155 0.000 1.272 200 S CA -0.259 57.869 58.200 -0.119 0.000 1.050 200 S CB 1.382 64.522 63.200 -0.100 0.000 0.961 200 S HN 1.043 nan 8.310 nan 0.000 0.496 201 A N 2.646 125.374 122.820 -0.154 0.000 2.331 201 A HA 0.793 5.113 4.320 -0.000 0.000 0.320 201 A C 0.064 177.628 177.584 -0.033 0.000 1.138 201 A CA -0.679 51.285 52.037 -0.121 0.000 0.790 201 A CB 1.060 19.968 19.000 -0.153 0.000 1.206 201 A HN 0.838 nan 8.150 nan 0.000 0.470 202 S N 0.654 116.371 115.700 0.029 0.000 2.811 202 S HA 0.527 4.996 4.470 -0.000 0.000 0.311 202 S C -0.176 174.521 174.600 0.162 0.000 1.152 202 S CA -0.436 57.806 58.200 0.069 0.000 0.864 202 S CB 0.937 64.154 63.200 0.029 0.000 1.226 202 S HN 0.421 nan 8.310 nan 0.000 0.541 203 D N 1.180 121.642 120.400 0.104 0.000 2.218 203 D HA -0.011 4.629 4.640 -0.000 0.000 0.204 203 D C 1.866 178.251 176.300 0.143 0.000 0.976 203 D CA 1.858 55.913 54.000 0.090 0.000 0.853 203 D CB -0.190 40.633 40.800 0.038 0.000 0.939 203 D HN 0.593 nan 8.370 nan 0.000 0.481 204 S N -1.574 114.221 115.700 0.160 0.000 2.564 204 S HA 0.154 4.624 4.470 -0.000 0.000 0.231 204 S C 0.873 175.610 174.600 0.229 0.000 1.067 204 S CA -0.090 58.208 58.200 0.164 0.000 0.908 204 S CB 0.509 63.762 63.200 0.088 0.000 0.809 204 S HN 0.151 nan 8.310 nan 0.000 0.491 205 S N 0.353 116.145 115.700 0.153 0.000 2.618 205 S HA 0.767 5.236 4.470 -0.000 0.000 0.277 205 S C -1.254 173.137 174.600 -0.348 0.000 1.138 205 S CA -0.996 57.228 58.200 0.040 0.000 0.844 205 S CB 1.222 64.453 63.200 0.051 0.000 1.127 205 S HN 0.301 nan 8.310 nan 0.000 0.474 206 L N 1.634 122.357 121.223 -0.832 0.000 2.334 206 L HA 0.617 4.957 4.340 -0.000 0.000 0.276 206 L C -0.570 175.965 176.870 -0.558 0.000 1.014 206 L CA -0.794 53.497 54.840 -0.914 0.000 0.815 206 L CB 1.648 42.802 42.059 -1.509 0.000 1.268 206 L HN 0.711 nan 8.230 nan 0.000 0.428 207 N N 3.572 122.050 118.700 -0.370 0.000 2.410 207 N HA 0.438 5.178 4.740 -0.000 0.000 0.287 207 N C -0.927 174.442 175.510 -0.235 0.000 1.044 207 N CA -0.482 52.420 53.050 -0.247 0.000 0.881 207 N CB 2.810 41.201 38.487 -0.160 0.000 1.405 207 N HN 0.435 nan 8.380 nan 0.000 0.490 208 I N 2.267 122.698 120.570 -0.231 0.000 2.436 208 I HA 0.028 4.198 4.170 -0.000 0.000 0.289 208 I C 1.193 177.210 176.117 -0.166 0.000 1.083 208 I CA 0.063 61.230 61.300 -0.220 0.000 1.372 208 I CB 0.154 38.003 38.000 -0.252 0.000 1.408 208 I HN 0.449 nan 8.210 nan 0.000 0.516 209 N N 3.815 122.430 118.700 -0.142 0.000 2.395 209 N HA 0.217 4.957 4.740 -0.000 0.000 0.175 209 N C 0.675 176.129 175.510 -0.093 0.000 1.029 209 N CA 0.317 53.307 53.050 -0.101 0.000 0.897 209 N CB 0.353 38.793 38.487 -0.079 0.000 0.991 209 N HN 0.824 nan 8.380 nan 0.000 0.441 210 G N -0.474 108.254 108.800 -0.120 0.000 2.352 210 G HA2 0.280 4.240 3.960 -0.000 0.000 0.283 210 G HA3 0.280 4.240 3.960 -0.000 0.000 0.283 210 G C -1.826 172.991 174.900 -0.139 0.000 1.308 210 G CA -0.393 44.642 45.100 -0.109 0.000 0.892 210 G HN 0.237 nan 8.290 nan 0.000 0.504 211 V N -2.293 117.559 119.914 -0.103 0.000 3.102 211 V HA 1.033 5.153 4.120 -0.000 0.000 0.312 211 V C -0.474 175.614 176.094 -0.011 0.000 1.135 211 V CA 0.093 62.325 62.300 -0.114 0.000 1.022 211 V CB 1.629 33.328 31.823 -0.206 0.000 1.056 211 V HN 1.603 nan 8.190 nan 0.000 0.436 212 E N -0.089 120.115 120.200 0.006 0.000 2.454 212 E HA 0.437 4.787 4.350 -0.000 0.000 0.279 212 E C -0.941 175.714 176.600 0.091 0.000 1.029 212 E CA -0.484 55.956 56.400 0.066 0.000 0.831 212 E CB 1.453 31.179 29.700 0.043 0.000 1.405 212 E HN 0.798 nan 8.360 nan 0.000 0.463 213 D N -0.435 120.033 120.400 0.113 0.000 2.686 213 D HA -0.236 4.404 4.640 -0.000 0.000 0.235 213 D C -1.552 174.858 176.300 0.183 0.000 1.160 213 D CA 0.744 54.816 54.000 0.121 0.000 0.645 213 D CB -1.097 39.758 40.800 0.092 0.000 1.039 213 D HN 0.433 nan 8.370 nan 0.000 0.423 214 Y N 1.674 122.004 120.300 0.051 0.000 2.454 214 Y HA 0.427 4.977 4.550 0.000 0.000 0.345 214 Y C -0.005 175.913 175.900 0.030 0.000 0.970 214 Y CA -0.873 57.267 58.100 0.068 0.000 1.204 214 Y CB 0.090 38.610 38.460 0.100 0.000 1.122 214 Y HN 0.171 nan 8.280 nan 0.000 0.514 215 K N 2.729 123.209 120.400 0.133 0.000 2.562 215 K HA 0.508 4.828 4.320 -0.000 0.000 0.267 215 K C -1.209 175.378 176.600 -0.022 0.000 0.938 215 K CA -0.827 55.450 56.287 -0.017 0.000 0.840 215 K CB 1.055 33.578 32.500 0.038 0.000 1.390 215 K HN 0.340 nan 8.250 nan 0.000 0.428 216 S N 2.074 117.723 115.700 -0.086 0.000 2.549 216 S HA 0.167 4.637 4.470 -0.000 0.000 0.283 216 S C 0.975 175.579 174.600 0.006 0.000 1.320 216 S CA -0.363 57.793 58.200 -0.073 0.000 1.058 216 S CB 0.156 63.293 63.200 -0.105 0.000 0.882 216 S HN 0.561 nan 8.310 nan 0.000 0.498 217 I N 0.644 121.236 120.570 0.037 0.000 3.565 217 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 217 I C -0.270 175.950 176.117 0.173 0.000 1.193 217 I CA 0.487 61.850 61.300 0.105 0.000 1.402 217 I CB 0.399 38.483 38.000 0.140 0.000 1.284 217 I HN 0.481 nan 8.210 nan 0.000 0.454 218 F N 2.249 122.138 119.950 -0.102 0.000 2.623 218 F HA 0.239 4.765 4.527 -0.001 0.000 0.323 218 F C -1.137 174.580 175.800 -0.139 0.000 1.158 218 F CA -1.428 56.498 58.000 -0.123 0.000 1.030 218 F CB 1.214 40.097 39.000 -0.195 0.000 1.280 218 F HN 0.051 nan 8.300 nan 0.000 0.474 219 D N 3.187 123.202 120.400 -0.643 0.000 2.571 219 D HA 0.456 5.096 4.640 -0.000 0.000 0.239 219 D C 0.567 176.461 176.300 -0.676 0.000 1.267 219 D CA 0.428 54.111 54.000 -0.528 0.000 0.823 219 D CB 0.346 40.987 40.800 -0.265 0.000 1.056 219 D HN 1.040 nan 8.370 nan 0.000 0.494 220 G N 1.526 109.436 108.800 -1.483 0.000 2.699 220 G HA2 -0.080 3.879 3.960 -0.000 0.000 0.686 220 G HA3 -0.080 3.879 3.960 -0.000 0.000 0.686 220 G C -0.155 174.527 174.900 -0.364 0.000 1.301 220 G CA -0.017 44.597 45.100 -0.810 0.000 0.816 220 G HN 0.269 nan 8.290 nan 0.000 0.595 221 D N -0.789 119.653 120.400 0.070 0.000 2.520 221 D HA 0.379 5.019 4.640 -0.000 0.000 0.223 221 D C 1.762 178.100 176.300 0.063 0.000 1.186 221 D CA 1.373 55.459 54.000 0.143 0.000 0.821 221 D CB 0.091 41.089 40.800 0.330 0.000 1.072 221 D HN 2.240 nan 8.370 nan 0.000 0.518 222 G N 1.650 110.474 108.800 0.040 0.000 2.417 222 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.233 222 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.233 222 G C 1.303 176.148 174.900 -0.091 0.000 1.103 222 G CA 0.648 45.724 45.100 -0.040 0.000 0.647 222 G HN 0.441 nan 8.290 nan 0.000 0.512 223 K N -0.417 119.954 120.400 -0.049 0.000 2.166 223 K HA 0.212 4.532 4.320 -0.000 0.000 0.201 223 K C 2.454 178.985 176.600 -0.114 0.000 1.052 223 K CA 1.536 57.773 56.287 -0.083 0.000 0.969 223 K CB -0.012 32.462 32.500 -0.043 0.000 0.761 223 K HN 0.401 nan 8.250 nan 0.000 0.459 224 T N -0.784 113.698 114.554 -0.120 0.000 3.038 224 T HA 0.120 4.470 4.350 -0.000 0.000 0.244 224 T C -0.382 173.961 174.700 -0.594 0.000 1.016 224 T CA 0.515 62.390 62.100 -0.374 0.000 1.098 224 T CB 0.122 68.742 68.868 -0.413 0.000 0.954 224 T HN -0.049 nan 8.240 nan 0.000 0.469 225 Y N 1.098 121.519 120.300 0.202 0.000 2.442 225 Y HA 0.495 5.045 4.550 -0.001 0.000 0.344 225 Y C 0.028 176.034 175.900 0.176 0.000 0.976 225 Y CA -1.733 56.512 58.100 0.242 0.000 1.040 225 Y CB 1.263 39.975 38.460 0.420 0.000 1.228 225 Y HN -0.070 nan 8.280 nan 0.000 0.451 226 Q N 2.894 122.909 119.800 0.359 0.000 2.330 226 Q HA 0.083 4.423 4.340 -0.000 0.000 0.279 226 Q C -0.572 175.582 176.000 0.257 0.000 1.024 226 Q CA 0.006 55.987 55.803 0.297 0.000 0.900 226 Q CB 0.548 29.533 28.738 0.411 0.000 1.221 226 Q HN 0.867 nan 8.270 nan 0.000 0.396 227 N N 0.797 119.528 118.700 0.052 0.000 2.518 227 N HA 0.095 4.835 4.740 -0.000 0.000 0.284 227 N C 0.158 175.428 175.510 -0.401 0.000 1.230 227 N CA -0.720 52.278 53.050 -0.085 0.000 0.941 227 N CB 0.551 38.980 38.487 -0.096 0.000 1.219 227 N HN 0.305 nan 8.380 nan 0.000 0.560 228 V N -0.428 119.257 119.914 -0.381 0.000 2.626 228 V HA -0.189 3.931 4.120 -0.000 0.000 0.252 228 V C 2.205 178.202 176.094 -0.162 0.000 1.067 228 V CA 1.978 64.052 62.300 -0.376 0.000 1.081 228 V CB -0.779 30.970 31.823 -0.124 0.000 0.686 228 V HN 0.788 nan 8.190 nan 0.000 0.468 229 Q N 0.090 119.813 119.800 -0.129 0.000 2.124 229 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 229 Q C 2.135 178.084 176.000 -0.084 0.000 0.977 229 Q CA 2.068 57.812 55.803 -0.099 0.000 0.850 229 Q CB -0.389 28.300 28.738 -0.082 0.000 0.901 229 Q HN 0.748 nan 8.270 nan 0.000 0.429 230 Q N -1.307 118.457 119.800 -0.059 0.000 2.167 230 Q HA -0.121 4.218 4.340 -0.000 0.000 0.202 230 Q C 1.682 177.724 176.000 0.069 0.000 0.970 230 Q CA 1.220 57.033 55.803 0.017 0.000 0.855 230 Q CB -0.215 28.566 28.738 0.071 0.000 0.911 230 Q HN 0.397 nan 8.270 nan 0.000 0.438 231 F N 1.046 120.895 119.950 -0.169 0.000 2.102 231 F HA -0.157 4.370 4.527 -0.001 0.000 0.298 231 F C 1.740 177.437 175.800 -0.171 0.000 1.105 231 F CA 1.178 59.079 58.000 -0.164 0.000 1.239 231 F CB -0.154 38.691 39.000 -0.259 0.000 0.991 231 F HN -0.040 nan 8.300 nan 0.000 0.474 232 I N 0.015 120.418 120.570 -0.277 0.000 2.315 232 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 232 I C 1.962 177.894 176.117 -0.309 0.000 1.117 232 I CA 1.219 62.257 61.300 -0.437 0.000 1.404 232 I CB -0.631 37.120 38.000 -0.415 0.000 1.071 232 I HN 0.031 nan 8.210 nan 0.000 0.419 233 D N 0.966 121.258 120.400 -0.180 0.000 2.158 233 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 233 D C 2.056 178.291 176.300 -0.107 0.000 0.995 233 D CA 1.152 55.085 54.000 -0.113 0.000 0.846 233 D CB -0.186 40.586 40.800 -0.047 0.000 0.941 233 D HN 0.377 nan 8.370 nan 0.000 0.456 234 E N -0.475 119.650 120.200 -0.125 0.000 2.285 234 E HA 0.051 4.400 4.350 -0.000 0.000 0.194 234 E C 1.307 177.809 176.600 -0.163 0.000 0.997 234 E CA 0.832 57.169 56.400 -0.105 0.000 0.845 234 E CB 0.324 29.984 29.700 -0.066 0.000 0.782 234 E HN 0.349 nan 8.360 nan 0.000 0.491 235 G N 2.222 110.863 108.800 -0.266 0.000 2.181 235 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.152 235 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.152 235 G C 0.339 175.009 174.900 -0.382 0.000 1.026 235 G CA 0.825 45.771 45.100 -0.257 0.000 0.699 235 G HN 0.420 nan 8.290 nan 0.000 0.497 236 N N -1.804 116.436 118.700 -0.766 0.000 1.099 236 N HA -0.468 4.271 4.740 -0.000 0.000 0.125 236 N C 1.149 176.146 175.510 -0.855 0.000 0.649 236 N CA 2.321 54.502 53.050 -1.448 0.000 0.865 236 N CB -0.913 37.063 38.487 -0.852 0.000 1.240 236 N HN 0.501 nan 8.380 nan 0.000 0.580 237 Y N -0.432 119.777 120.300 -0.151 0.000 2.224 237 Y HA -0.091 4.459 4.550 -0.000 0.000 0.289 237 Y C 2.862 178.824 175.900 0.104 0.000 1.146 237 Y CA 1.730 59.946 58.100 0.193 0.000 1.182 237 Y CB -0.532 38.085 38.460 0.261 0.000 0.983 237 Y HN 0.635 nan 8.280 nan 0.000 0.524 238 S N -1.051 114.752 115.700 0.171 0.000 2.607 238 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 238 S C 1.856 176.492 174.600 0.060 0.000 0.969 238 S CA 0.575 58.841 58.200 0.111 0.000 0.927 238 S CB -0.692 62.557 63.200 0.081 0.000 0.772 238 S HN 0.453 nan 8.310 nan 0.000 0.533 239 S N 0.552 116.266 115.700 0.022 0.000 2.470 239 S HA 0.382 4.851 4.470 -0.000 0.000 0.225 239 S C 1.796 176.437 174.600 0.068 0.000 1.006 239 S CA 0.679 58.888 58.200 0.015 0.000 0.934 239 S CB -0.745 62.428 63.200 -0.045 0.000 0.778 239 S HN 1.425 nan 8.310 nan 0.000 0.517 240 G N 0.778 109.651 108.800 0.121 0.000 2.195 240 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.246 240 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.246 240 G C -0.182 174.819 174.900 0.168 0.000 0.984 240 G CA 0.157 45.340 45.100 0.140 0.000 0.633 240 G HN 0.650 nan 8.290 nan 0.000 0.525 241 D N 0.353 120.880 120.400 0.212 0.000 2.362 241 D HA 0.438 5.078 4.640 -0.000 0.000 0.242 241 D C 0.153 176.651 176.300 0.329 0.000 1.132 241 D CA -0.109 54.050 54.000 0.266 0.000 0.907 241 D CB 0.534 41.532 40.800 0.329 0.000 1.195 241 D HN 0.150 nan 8.370 nan 0.000 0.429 242 N N 1.403 120.199 118.700 0.161 0.000 2.623 242 N HA 0.088 4.828 4.740 -0.000 0.000 0.256 242 N C -1.653 173.808 175.510 -0.081 0.000 1.045 242 N CA -0.514 52.560 53.050 0.040 0.000 0.863 242 N CB 0.210 38.745 38.487 0.081 0.000 1.182 242 N HN 0.388 nan 8.380 nan 0.000 0.523 243 H N 1.679 120.426 119.070 -0.539 0.000 2.690 243 H HA 0.479 5.035 4.556 -0.000 0.000 0.314 243 H C -0.435 174.773 175.328 -0.200 0.000 1.069 243 H CA 0.046 55.819 56.048 -0.458 0.000 1.436 243 H CB 0.518 29.761 29.762 -0.865 0.000 1.462 243 H HN 0.456 nan 8.280 nan 0.000 0.511 244 T N 3.456 117.656 114.554 -0.590 0.000 2.912 244 T HA 0.496 4.846 4.350 -0.000 0.000 0.299 244 T C -1.264 173.211 174.700 -0.374 0.000 1.052 244 T CA -1.056 60.830 62.100 -0.356 0.000 0.996 244 T CB 1.408 70.249 68.868 -0.046 0.000 1.070 244 T HN 0.449 nan 8.240 nan 0.000 0.465 245 L N 3.158 124.259 121.223 -0.204 0.000 2.491 245 L HA 0.565 4.905 4.340 -0.000 0.000 0.260 245 L C -0.475 176.394 176.870 -0.002 0.000 1.200 245 L CA -0.174 54.626 54.840 -0.067 0.000 0.882 245 L CB 0.497 42.476 42.059 -0.133 0.000 1.058 245 L HN 1.118 nan 8.230 nan 0.000 0.487 246 R N 0.490 121.054 120.500 0.106 0.000 2.829 246 R HA 0.627 4.967 4.340 -0.000 0.000 0.267 246 R C -1.290 175.117 176.300 0.178 0.000 1.051 246 R CA -0.624 55.565 56.100 0.148 0.000 0.927 246 R CB 0.479 30.933 30.300 0.257 0.000 1.292 246 R HN 0.063 nan 8.270 nan 0.000 0.445 247 D N 0.333 120.827 120.400 0.157 0.000 2.689 247 D HA -0.086 4.554 4.640 -0.000 0.000 0.237 247 D C -2.232 174.152 176.300 0.140 0.000 1.148 247 D CA 0.906 54.975 54.000 0.115 0.000 0.656 247 D CB -1.028 39.865 40.800 0.155 0.000 1.050 247 D HN 0.449 nan 8.370 nan 0.000 0.426 248 P HA 0.092 nan 4.420 nan 0.000 0.271 248 P C -0.343 177.048 177.300 0.151 0.000 1.220 248 P CA 0.312 63.508 63.100 0.158 0.000 0.768 248 P CB 0.629 32.369 31.700 0.066 0.000 0.848 249 H N 2.600 121.739 119.070 0.116 0.000 2.539 249 H HA 0.332 4.888 4.556 -0.000 0.000 0.332 249 H C -1.172 174.237 175.328 0.134 0.000 1.031 249 H CA -0.784 55.356 56.048 0.153 0.000 1.206 249 H CB 0.383 30.276 29.762 0.219 0.000 1.446 249 H HN 0.303 nan 8.280 nan 0.000 0.496 250 Y N 5.197 125.246 120.300 -0.419 0.000 2.319 250 Y HA 0.441 4.991 4.550 -0.001 0.000 0.328 250 Y C -0.994 174.828 175.900 -0.129 0.000 1.133 250 Y CA 0.082 58.007 58.100 -0.292 0.000 1.265 250 Y CB 0.638 38.962 38.460 -0.226 0.000 1.218 250 Y HN 0.521 nan 8.280 nan 0.000 0.508 251 V N 5.980 125.623 119.914 -0.452 0.000 3.048 251 V HA 0.431 4.551 4.120 -0.000 0.000 0.303 251 V C -1.489 174.490 176.094 -0.192 0.000 1.214 251 V CA -0.615 61.638 62.300 -0.079 0.000 0.984 251 V CB 2.373 34.345 31.823 0.249 0.000 1.054 251 V HN 0.917 nan 8.190 nan 0.000 0.430 252 E N 2.505 122.764 120.200 0.098 0.000 2.277 252 E HA 0.623 4.973 4.350 -0.000 0.000 0.266 252 E C -1.856 174.963 176.600 0.366 0.000 0.901 252 E CA -0.705 55.809 56.400 0.191 0.000 0.782 252 E CB 2.416 32.230 29.700 0.191 0.000 1.228 252 E HN 0.707 nan 8.360 nan 0.000 0.424 253 D N 0.960 121.588 120.400 0.380 0.000 2.764 253 D HA 0.161 4.801 4.640 -0.000 0.000 0.227 253 D C -1.246 175.252 176.300 0.330 0.000 1.347 253 D CA -0.414 53.810 54.000 0.374 0.000 0.953 253 D CB 0.568 41.511 40.800 0.239 0.000 1.476 253 D HN 0.450 nan 8.370 nan 0.000 0.585 254 K N 2.524 123.090 120.400 0.276 0.000 3.069 254 K HA -0.184 4.136 4.320 -0.000 0.000 0.267 254 K C 0.883 177.618 176.600 0.226 0.000 1.082 254 K CA 0.767 57.198 56.287 0.240 0.000 0.782 254 K CB -1.547 31.095 32.500 0.237 0.000 1.230 254 K HN 0.929 nan 8.250 nan 0.000 0.488 255 G N -0.243 108.658 108.800 0.169 0.000 2.199 255 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.254 255 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.254 255 G C 0.023 174.891 174.900 -0.054 0.000 0.982 255 G CA 0.544 45.676 45.100 0.054 0.000 0.632 255 G HN 0.579 nan 8.290 nan 0.000 0.529 256 H N 1.090 120.153 119.070 -0.011 0.000 2.652 256 H HA 0.385 4.941 4.556 -0.001 0.000 0.349 256 H C 0.253 175.371 175.328 -0.351 0.000 1.099 256 H CA 0.307 56.237 56.048 -0.198 0.000 1.417 256 H CB 0.793 30.439 29.762 -0.193 0.000 1.457 256 H HN 0.255 nan 8.280 nan 0.000 0.568 257 K N 3.354 123.491 120.400 -0.437 0.000 2.206 257 K HA 0.368 4.688 4.320 -0.000 0.000 0.264 257 K C -1.159 175.052 176.600 -0.649 0.000 0.967 257 K CA -0.453 55.597 56.287 -0.394 0.000 0.844 257 K CB 1.349 33.805 32.500 -0.074 0.000 1.099 257 K HN 0.441 nan 8.250 nan 0.000 0.441 258 Y N 1.191 121.326 120.300 -0.275 0.000 2.553 258 Y HA 0.444 4.994 4.550 -0.000 0.000 0.347 258 Y C -0.432 175.323 175.900 -0.241 0.000 1.019 258 Y CA -1.143 56.845 58.100 -0.188 0.000 1.032 258 Y CB 1.639 40.014 38.460 -0.142 0.000 1.284 258 Y HN 0.206 nan 8.280 nan 0.000 0.466 259 L N 2.917 124.177 121.223 0.062 0.000 2.322 259 L HA 0.715 5.054 4.340 -0.000 0.000 0.281 259 L C -1.054 175.951 176.870 0.224 0.000 1.014 259 L CA -1.096 53.786 54.840 0.070 0.000 0.815 259 L CB 1.685 43.748 42.059 0.008 0.000 1.247 259 L HN 0.345 nan 8.230 nan 0.000 0.421 260 V N 3.874 123.897 119.914 0.182 0.000 2.459 260 V HA 0.571 4.691 4.120 -0.000 0.000 0.295 260 V C -0.505 175.667 176.094 0.131 0.000 1.029 260 V CA -0.473 61.841 62.300 0.024 0.000 0.874 260 V CB 1.415 33.224 31.823 -0.025 0.000 0.985 260 V HN 0.592 nan 8.190 nan 0.000 0.438 261 F N 0.811 120.742 119.950 -0.031 0.000 2.662 261 F HA 0.679 5.206 4.527 -0.000 0.000 0.312 261 F C -0.346 175.441 175.800 -0.021 0.000 1.113 261 F CA -1.368 56.624 58.000 -0.014 0.000 0.951 261 F CB 1.489 40.468 39.000 -0.036 0.000 1.344 261 F HN 0.507 nan 8.300 nan 0.000 0.462 262 E N 1.458 121.789 120.200 0.220 0.000 2.344 262 E HA 0.578 4.928 4.350 -0.000 0.000 0.270 262 E C -0.752 175.982 176.600 0.222 0.000 1.021 262 E CA -0.144 56.345 56.400 0.148 0.000 0.887 262 E CB 0.858 30.649 29.700 0.152 0.000 0.997 262 E HN 1.005 nan 8.360 nan 0.000 0.429 263 A N 4.310 127.214 122.820 0.141 0.000 2.593 263 A HA 0.599 4.918 4.320 -0.000 0.000 0.304 263 A C -1.385 176.300 177.584 0.169 0.000 1.233 263 A CA -0.972 51.184 52.037 0.199 0.000 0.661 263 A CB 1.395 20.570 19.000 0.291 0.000 1.338 263 A HN 0.733 nan 8.150 nan 0.000 0.495 264 N N -0.577 118.272 118.700 0.248 0.000 2.284 264 N HA 0.598 5.338 4.740 -0.000 0.000 0.289 264 N C -0.495 175.191 175.510 0.292 0.000 1.179 264 N CA -0.076 53.102 53.050 0.214 0.000 0.774 264 N CB 1.842 40.438 38.487 0.182 0.000 1.548 264 N HN 0.844 nan 8.380 nan 0.000 0.473 265 T N -1.547 113.126 114.554 0.198 0.000 2.795 265 T HA 0.491 4.841 4.350 -0.000 0.000 0.314 265 T C 0.808 175.671 174.700 0.272 0.000 1.069 265 T CA -0.519 61.674 62.100 0.156 0.000 1.071 265 T CB 0.554 69.466 68.868 0.073 0.000 0.988 265 T HN 0.443 nan 8.240 nan 0.000 0.543 266 G N -0.305 108.553 108.800 0.097 0.000 2.795 266 G HA2 0.467 4.427 3.960 -0.000 0.000 0.267 266 G HA3 0.467 4.427 3.960 -0.000 0.000 0.267 266 G C 1.108 175.908 174.900 -0.166 0.000 1.362 266 G CA -0.117 44.964 45.100 -0.032 0.000 1.048 266 G HN 0.941 nan 8.290 nan 0.000 0.547 267 T N -2.609 111.716 114.554 -0.381 0.000 2.962 267 T HA 0.020 4.370 4.350 -0.000 0.000 0.270 267 T C 1.331 175.961 174.700 -0.118 0.000 1.088 267 T CA 1.756 63.664 62.100 -0.321 0.000 1.127 267 T CB 0.038 68.722 68.868 -0.306 0.000 0.883 267 T HN 0.518 nan 8.240 nan 0.000 0.493 268 E N 1.088 121.218 120.200 -0.118 0.000 2.511 268 E HA 0.060 4.410 4.350 -0.000 0.000 0.209 268 E C 0.072 176.592 176.600 -0.133 0.000 0.986 268 E CA 0.273 56.634 56.400 -0.065 0.000 0.974 268 E CB 0.429 30.107 29.700 -0.036 0.000 1.030 268 E HN 0.698 nan 8.360 nan 0.000 0.490 269 D N -0.236 119.983 120.400 -0.302 0.000 2.788 269 D HA 0.185 4.825 4.640 -0.000 0.000 0.289 269 D C 0.390 176.136 176.300 -0.923 0.000 1.340 269 D CA -0.597 53.071 54.000 -0.554 0.000 0.831 269 D CB 0.369 41.021 40.800 -0.247 0.000 1.103 269 D HN 0.058 nan 8.370 nan 0.000 0.476 270 G N 0.739 108.892 108.800 -1.079 0.000 2.898 270 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.267 270 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.267 270 G C -0.717 174.203 174.900 0.033 0.000 1.061 270 G CA -0.754 44.080 45.100 -0.444 0.000 1.230 270 G HN 0.308 nan 8.290 nan 0.000 0.569 271 Y N 1.639 121.921 120.300 -0.030 0.000 2.299 271 Y HA 0.484 5.034 4.550 0.000 0.000 0.335 271 Y C 1.389 177.331 175.900 0.072 0.000 1.287 271 Y CA -0.281 57.828 58.100 0.015 0.000 1.424 271 Y CB 0.726 39.200 38.460 0.024 0.000 1.326 271 Y HN 0.832 nan 8.280 nan 0.000 0.567 272 Q N 2.037 121.499 119.800 -0.563 0.000 2.474 272 Q HA 0.495 4.834 4.340 -0.000 0.000 0.256 272 Q C -0.116 175.769 176.000 -0.192 0.000 1.048 272 Q CA 0.219 55.784 55.803 -0.396 0.000 0.922 272 Q CB 0.639 29.064 28.738 -0.520 0.000 1.288 272 Q HN 0.949 nan 8.270 nan 0.000 0.484 273 G N 0.419 109.195 108.800 -0.040 0.000 2.359 273 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.314 273 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.314 273 G C -0.385 174.593 174.900 0.130 0.000 1.364 273 G CA -0.255 44.881 45.100 0.060 0.000 0.978 273 G HN 0.627 nan 8.290 nan 0.000 0.615 274 E N -0.273 120.020 120.200 0.156 0.000 2.085 274 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 274 E C 2.411 179.227 176.600 0.360 0.000 0.994 274 E CA 1.677 58.208 56.400 0.219 0.000 0.801 274 E CB 0.017 29.836 29.700 0.198 0.000 0.743 274 E HN 0.402 nan 8.360 nan 0.000 0.453 275 E N 0.295 120.707 120.200 0.354 0.000 2.204 275 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 275 E C 2.229 179.198 176.600 0.616 0.000 0.990 275 E CA 0.962 57.656 56.400 0.489 0.000 0.821 275 E CB -0.425 29.469 29.700 0.324 0.000 0.750 275 E HN 0.499 nan 8.360 nan 0.000 0.477 276 S N 0.931 116.905 115.700 0.456 0.000 2.419 276 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 276 S C 1.951 176.815 174.600 0.440 0.000 1.019 276 S CA 1.083 59.573 58.200 0.483 0.000 0.982 276 S CB -0.514 62.886 63.200 0.334 0.000 0.789 276 S HN 0.463 nan 8.310 nan 0.000 0.490 277 L N -0.799 120.595 121.223 0.284 0.000 2.551 277 L HA 0.145 4.484 4.340 -0.000 0.000 0.228 277 L C 1.157 178.045 176.870 0.029 0.000 1.153 277 L CA 0.789 55.694 54.840 0.108 0.000 0.851 277 L CB -0.566 41.398 42.059 -0.158 0.000 0.959 277 L HN 0.312 nan 8.230 nan 0.000 0.451 278 F N -1.259 118.872 119.950 0.302 0.000 2.664 278 F HA 0.159 4.686 4.527 -0.000 0.000 0.303 278 F C 1.054 176.642 175.800 -0.354 0.000 1.092 278 F CA -0.476 57.656 58.000 0.219 0.000 1.305 278 F CB -0.050 39.117 39.000 0.279 0.000 1.054 278 F HN -0.003 nan 8.300 nan 0.000 0.565 279 N N 1.601 120.085 118.700 -0.359 0.000 2.437 279 N HA 0.066 4.806 4.740 -0.000 0.000 0.243 279 N C 0.873 176.081 175.510 -0.504 0.000 1.041 279 N CA 0.173 52.650 53.050 -0.956 0.000 0.940 279 N CB 0.689 38.562 38.487 -1.025 0.000 1.133 279 N HN 0.168 nan 8.380 nan 0.000 0.506 280 K N 2.225 122.238 120.400 -0.645 0.000 2.211 280 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 280 K C 1.523 178.038 176.600 -0.141 0.000 1.047 280 K CA 1.289 57.322 56.287 -0.425 0.000 0.935 280 K CB 0.045 32.178 32.500 -0.612 0.000 0.728 280 K HN 0.598 nan 8.250 nan 0.000 0.452 281 A N 0.602 123.205 122.820 -0.361 0.000 2.076 281 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 281 A C 1.314 178.814 177.584 -0.140 0.000 1.160 281 A CA 1.248 53.091 52.037 -0.325 0.000 0.653 281 A CB -0.507 18.158 19.000 -0.559 0.000 0.801 281 A HN 0.272 nan 8.150 nan 0.000 0.455 282 Y N -2.495 117.790 120.300 -0.025 0.000 2.523 282 Y HA 0.114 4.663 4.550 -0.001 0.000 0.279 282 Y C 1.631 177.500 175.900 -0.052 0.000 1.139 282 Y CA -0.233 57.828 58.100 -0.064 0.000 1.296 282 Y CB -0.768 37.623 38.460 -0.115 0.000 1.045 282 Y HN 0.483 nan 8.280 nan 0.000 0.538 283 Y N -0.748 119.701 120.300 0.249 0.000 2.382 283 Y HA 0.408 4.958 4.550 -0.000 0.000 0.292 283 Y C 1.921 178.043 175.900 0.369 0.000 1.151 283 Y CA 0.421 58.755 58.100 0.389 0.000 1.198 283 Y CB -0.285 38.431 38.460 0.426 0.000 1.195 283 Y HN 0.028 nan 8.280 nan 0.000 0.530 284 G N 0.536 109.562 108.800 0.375 0.000 2.741 284 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.222 284 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.222 284 G C 0.285 175.230 174.900 0.075 0.000 1.364 284 G CA 0.377 45.577 45.100 0.166 0.000 0.866 284 G HN 0.488 nan 8.290 nan 0.000 0.555 285 K N -2.257 118.046 120.400 -0.161 0.000 10.883 285 K HA -0.222 4.097 4.320 -0.000 0.000 0.526 285 K C 0.897 177.422 176.600 -0.125 0.000 0.382 285 K CA 3.762 59.827 56.287 -0.371 0.000 1.943 285 K CB -1.835 30.078 32.500 -0.978 0.000 0.766 285 K HN 2.882 nan 8.250 nan 0.000 1.214 286 S N -4.178 111.543 115.700 0.034 0.000 2.611 286 S HA 0.462 4.932 4.470 -0.000 0.000 0.270 286 S C 0.566 175.252 174.600 0.144 0.000 1.131 286 S CA -0.167 58.072 58.200 0.065 0.000 0.826 286 S CB 1.196 64.422 63.200 0.044 0.000 1.095 286 S HN 0.265 nan 8.310 nan 0.000 0.461 287 T N 1.467 116.070 114.554 0.082 0.000 2.788 287 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 287 T C 1.956 176.746 174.700 0.149 0.000 1.044 287 T CA 1.961 64.124 62.100 0.104 0.000 1.139 287 T CB -0.544 68.346 68.868 0.036 0.000 0.867 287 T HN 0.678 nan 8.240 nan 0.000 0.454 288 S N 0.526 116.293 115.700 0.112 0.000 2.359 288 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 288 S C 1.746 176.413 174.600 0.112 0.000 1.035 288 S CA 1.282 59.538 58.200 0.094 0.000 1.018 288 S CB -0.518 62.733 63.200 0.085 0.000 0.876 288 S HN 0.515 nan 8.310 nan 0.000 0.448 289 F N 1.476 121.450 119.950 0.040 0.000 2.113 289 F HA -0.017 4.509 4.527 -0.000 0.000 0.297 289 F C 1.789 177.621 175.800 0.052 0.000 1.103 289 F CA 1.700 59.736 58.000 0.060 0.000 1.248 289 F CB -0.881 38.165 39.000 0.077 0.000 0.999 289 F HN 0.370 nan 8.300 nan 0.000 0.475 290 F N 1.623 121.468 119.950 -0.176 0.000 2.065 290 F HA -0.244 4.282 4.527 -0.000 0.000 0.298 290 F C 2.475 177.967 175.800 -0.513 0.000 1.112 290 F CA 2.247 59.952 58.000 -0.493 0.000 1.212 290 F CB -0.764 37.994 39.000 -0.403 0.000 0.975 290 F HN -0.134 nan 8.300 nan 0.000 0.476 291 R N -0.111 120.126 120.500 -0.439 0.000 2.096 291 R HA -0.252 4.088 4.340 -0.000 0.000 0.240 291 R C 2.435 178.471 176.300 -0.440 0.000 1.139 291 R CA 2.076 57.904 56.100 -0.453 0.000 0.952 291 R CB -0.773 29.459 30.300 -0.113 0.000 0.854 291 R HN 0.531 nan 8.270 nan 0.000 0.436 292 Q N 0.466 120.068 119.800 -0.330 0.000 2.046 292 Q HA -0.220 4.119 4.340 -0.000 0.000 0.200 292 Q C 1.942 177.736 176.000 -0.344 0.000 0.975 292 Q CA 1.776 57.422 55.803 -0.262 0.000 0.836 292 Q CB 0.099 28.747 28.738 -0.149 0.000 0.896 292 Q HN 0.157 nan 8.270 nan 0.000 0.428 293 E N 0.019 119.891 120.200 -0.547 0.000 2.072 293 E HA -0.135 4.214 4.350 -0.000 0.000 0.190 293 E C 1.951 178.389 176.600 -0.269 0.000 0.982 293 E CA 1.636 57.766 56.400 -0.451 0.000 0.803 293 E CB -0.153 29.086 29.700 -0.768 0.000 0.755 293 E HN 0.444 nan 8.360 nan 0.000 0.453 294 S N -0.129 115.256 115.700 -0.524 0.000 2.368 294 S HA -0.183 4.286 4.470 -0.000 0.000 0.225 294 S C 1.936 176.307 174.600 -0.383 0.000 1.030 294 S CA 0.892 58.773 58.200 -0.532 0.000 0.999 294 S CB -0.398 62.019 63.200 -1.305 0.000 0.844 294 S HN 0.174 nan 8.310 nan 0.000 0.459 295 Q N 1.461 121.039 119.800 -0.370 0.000 2.119 295 Q HA 0.018 4.357 4.340 -0.000 0.000 0.201 295 Q C 2.199 178.113 176.000 -0.143 0.000 0.972 295 Q CA 1.391 57.065 55.803 -0.215 0.000 0.847 295 Q CB -0.462 28.171 28.738 -0.176 0.000 0.903 295 Q HN 0.737 nan 8.270 nan 0.000 0.433 296 K N 0.421 120.734 120.400 -0.144 0.000 2.026 296 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 296 K C 2.097 178.654 176.600 -0.072 0.000 1.048 296 K CA 0.908 57.141 56.287 -0.091 0.000 0.929 296 K CB -0.139 32.311 32.500 -0.083 0.000 0.713 296 K HN 0.079 nan 8.250 nan 0.000 0.439 297 L N 1.556 122.729 121.223 -0.083 0.000 2.046 297 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 297 L C 1.924 178.758 176.870 -0.061 0.000 1.077 297 L CA 1.470 56.274 54.840 -0.060 0.000 0.747 297 L CB -0.315 41.714 42.059 -0.050 0.000 0.896 297 L HN 0.223 nan 8.230 nan 0.000 0.432 298 L N -0.891 120.279 121.223 -0.089 0.000 2.191 298 L HA -0.170 4.169 4.340 -0.000 0.000 0.212 298 L C 2.156 179.010 176.870 -0.027 0.000 1.103 298 L CA 0.779 55.582 54.840 -0.062 0.000 0.769 298 L CB -0.486 41.527 42.059 -0.077 0.000 0.908 298 L HN 0.405 nan 8.230 nan 0.000 0.438 299 Q N -0.551 119.230 119.800 -0.032 0.000 2.356 299 Q HA 0.104 4.444 4.340 -0.000 0.000 0.205 299 Q C 1.011 177.005 176.000 -0.011 0.000 0.901 299 Q CA 0.187 55.980 55.803 -0.017 0.000 0.938 299 Q CB 0.554 29.280 28.738 -0.021 0.000 1.081 299 Q HN 0.520 nan 8.270 nan 0.000 0.517 300 S N 1.140 116.831 115.700 -0.014 0.000 2.693 300 S HA 0.134 4.604 4.470 -0.000 0.000 0.276 300 S C 0.710 175.310 174.600 0.001 0.000 1.192 300 S CA -0.389 57.807 58.200 -0.007 0.000 0.994 300 S CB 1.110 64.304 63.200 -0.010 0.000 1.012 300 S HN 0.129 nan 8.310 nan 0.000 0.550 301 D N -0.364 120.039 120.400 0.006 0.000 2.363 301 D HA 0.012 4.652 4.640 -0.000 0.000 0.226 301 D C 0.699 177.006 176.300 0.013 0.000 1.020 301 D CA 0.326 54.333 54.000 0.012 0.000 0.892 301 D CB -0.085 40.723 40.800 0.014 0.000 0.900 301 D HN 0.386 nan 8.370 nan 0.000 0.531 302 K N 0.464 120.869 120.400 0.008 0.000 2.372 302 K HA 0.074 4.394 4.320 -0.000 0.000 0.200 302 K C 1.609 178.210 176.600 0.002 0.000 1.022 302 K CA -0.156 56.136 56.287 0.007 0.000 1.125 302 K CB 0.668 33.171 32.500 0.005 0.000 0.855 302 K HN 0.234 nan 8.250 nan 0.000 0.524 303 K N 1.700 122.101 120.400 0.001 0.000 2.001 303 K HA -0.235 4.085 4.320 -0.000 0.000 0.214 303 K C 2.122 178.728 176.600 0.010 0.000 1.050 303 K CA 1.749 58.036 56.287 0.000 0.000 0.934 303 K CB 0.044 32.548 32.500 0.006 0.000 0.718 303 K HN -0.120 nan 8.250 nan 0.000 0.443 304 R N 0.549 121.060 120.500 0.019 0.000 2.081 304 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 304 R C 2.020 178.332 176.300 0.020 0.000 1.131 304 R CA 2.465 58.580 56.100 0.025 0.000 0.960 304 R CB -0.954 29.364 30.300 0.030 0.000 0.856 304 R HN 0.278 nan 8.270 nan 0.000 0.436 305 T N 0.412 114.978 114.554 0.020 0.000 2.684 305 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 305 T C 1.812 176.513 174.700 0.002 0.000 1.036 305 T CA 1.687 63.799 62.100 0.019 0.000 1.148 305 T CB -0.603 68.278 68.868 0.023 0.000 0.863 305 T HN 0.464 nan 8.240 nan 0.000 0.436 306 A N 1.442 124.256 122.820 -0.009 0.000 1.933 306 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 306 A C 2.196 179.762 177.584 -0.031 0.000 1.175 306 A CA 1.704 53.722 52.037 -0.032 0.000 0.628 306 A CB -0.565 18.411 19.000 -0.040 0.000 0.814 306 A HN 0.586 nan 8.150 nan 0.000 0.444 307 E N -0.306 119.890 120.200 -0.007 0.000 2.077 307 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 307 E C 1.759 178.341 176.600 -0.031 0.000 0.989 307 E CA 1.235 57.638 56.400 0.005 0.000 0.800 307 E CB -0.251 29.468 29.700 0.032 0.000 0.746 307 E HN 0.626 nan 8.360 nan 0.000 0.452 308 L N 0.437 121.644 121.223 -0.027 0.000 2.395 308 L HA 0.053 4.393 4.340 -0.000 0.000 0.218 308 L C 0.960 177.797 176.870 -0.056 0.000 1.130 308 L CA -0.262 54.554 54.840 -0.040 0.000 0.826 308 L CB 0.007 42.071 42.059 0.008 0.000 0.941 308 L HN -0.029 nan 8.230 nan 0.000 0.451 309 A N 2.019 124.806 122.820 -0.055 0.000 2.395 309 A HA 0.256 4.576 4.320 -0.000 0.000 0.286 309 A C 0.250 177.767 177.584 -0.110 0.000 1.193 309 A CA -0.141 51.859 52.037 -0.061 0.000 0.852 309 A CB -0.403 18.563 19.000 -0.056 0.000 1.118 309 A HN 0.485 nan 8.150 nan 0.000 0.524 310 N N 2.743 121.390 118.700 -0.088 0.000 2.595 310 N HA 0.126 4.865 4.740 -0.000 0.000 0.291 310 N C 0.159 175.653 175.510 -0.028 0.000 1.706 310 N CA 0.204 53.195 53.050 -0.099 0.000 0.867 310 N CB -0.163 38.254 38.487 -0.117 0.000 1.414 310 N HN 0.537 nan 8.380 nan 0.000 0.492 311 G N 0.115 108.903 108.800 -0.020 0.000 2.559 311 G HA2 0.493 4.453 3.960 -0.000 0.000 0.235 311 G HA3 0.493 4.453 3.960 -0.000 0.000 0.235 311 G C -0.457 174.448 174.900 0.008 0.000 1.266 311 G CA 0.245 45.354 45.100 0.014 0.000 0.847 311 G HN 0.652 nan 8.290 nan 0.000 0.583 312 A N 0.932 123.770 122.820 0.030 0.000 2.594 312 A HA 0.639 4.959 4.320 -0.000 0.000 0.295 312 A C -0.733 176.823 177.584 -0.046 0.000 1.071 312 A CA -0.691 51.350 52.037 0.007 0.000 0.685 312 A CB 1.216 20.275 19.000 0.097 0.000 1.285 312 A HN 0.709 nan 8.150 nan 0.000 0.405 313 L N 2.562 123.704 121.223 -0.134 0.000 2.264 313 L HA 0.546 4.885 4.340 -0.000 0.000 0.287 313 L C 0.900 177.559 176.870 -0.351 0.000 1.039 313 L CA -0.435 54.261 54.840 -0.239 0.000 0.829 313 L CB 1.042 42.952 42.059 -0.248 0.000 1.211 313 L HN 0.888 nan 8.230 nan 0.000 0.427 314 G N 3.358 111.732 108.800 -0.710 0.000 2.502 314 G HA2 0.682 4.641 3.960 -0.000 0.000 0.305 314 G HA3 0.682 4.641 3.960 -0.000 0.000 0.305 314 G C -0.919 173.235 174.900 -1.244 0.000 1.190 314 G CA -0.521 43.970 45.100 -1.015 0.000 0.933 314 G HN 0.503 nan 8.290 nan 0.000 0.503 315 M N 0.660 119.904 119.600 -0.593 0.000 2.378 315 M HA 0.605 5.085 4.480 -0.000 0.000 0.289 315 M C -1.454 174.913 176.300 0.111 0.000 1.136 315 M CA -0.872 54.311 55.300 -0.194 0.000 0.917 315 M CB 2.154 34.665 32.600 -0.148 0.000 1.669 315 M HN 0.608 nan 8.290 nan 0.000 0.461 316 I N -0.159 120.539 120.570 0.214 0.000 2.730 316 I HA 0.636 4.806 4.170 -0.000 0.000 0.298 316 I C -1.164 175.040 176.117 0.144 0.000 1.089 316 I CA -0.729 60.629 61.300 0.097 0.000 1.041 316 I CB 2.216 40.143 38.000 -0.122 0.000 1.235 316 I HN 0.765 nan 8.210 nan 0.000 0.423 317 E N 4.492 124.743 120.200 0.085 0.000 2.266 317 E HA 0.596 4.946 4.350 -0.000 0.000 0.277 317 E C -1.448 175.104 176.600 -0.081 0.000 1.018 317 E CA -0.737 55.632 56.400 -0.050 0.000 0.840 317 E CB 1.613 31.265 29.700 -0.079 0.000 1.082 317 E HN 0.592 nan 8.360 nan 0.000 0.395 318 L N 3.047 124.195 121.223 -0.125 0.000 2.334 318 L HA 0.430 4.770 4.340 -0.000 0.000 0.270 318 L C 0.470 177.291 176.870 -0.082 0.000 1.018 318 L CA -1.195 53.622 54.840 -0.037 0.000 0.811 318 L CB 1.399 43.509 42.059 0.085 0.000 1.271 318 L HN 0.555 nan 8.230 nan 0.000 0.443 319 N N 0.287 118.954 118.700 -0.055 0.000 2.364 319 N HA 0.051 4.791 4.740 -0.000 0.000 0.264 319 N C 0.052 175.453 175.510 -0.182 0.000 1.263 319 N CA -0.479 52.514 53.050 -0.094 0.000 0.959 319 N CB 0.699 39.154 38.487 -0.053 0.000 1.204 319 N HN 0.546 nan 8.380 nan 0.000 0.550 320 D N -0.036 120.244 120.400 -0.200 0.000 2.350 320 D HA -0.105 4.535 4.640 -0.000 0.000 0.216 320 D C 0.489 176.545 176.300 -0.407 0.000 0.968 320 D CA 0.939 54.758 54.000 -0.302 0.000 0.894 320 D CB -0.132 40.558 40.800 -0.184 0.000 0.909 320 D HN 0.552 nan 8.370 nan 0.000 0.520 321 D N -1.304 118.962 120.400 -0.225 0.000 2.342 321 D HA -0.101 4.539 4.640 -0.000 0.000 0.221 321 D C 0.020 176.371 176.300 0.086 0.000 1.101 321 D CA -0.551 53.404 54.000 -0.076 0.000 0.837 321 D CB -0.617 40.194 40.800 0.018 0.000 0.938 321 D HN 0.104 nan 8.370 nan 0.000 0.508 322 Y N -0.645 119.729 120.300 0.123 0.000 4.668 322 Y HA -0.305 4.245 4.550 -0.000 0.000 0.234 322 Y C 0.896 176.897 175.900 0.167 0.000 1.056 322 Y CA 0.674 58.895 58.100 0.201 0.000 2.025 322 Y CB -2.868 35.750 38.460 0.263 0.000 1.613 322 Y HN 0.287 nan 8.280 nan 0.000 0.653 323 T N -2.277 112.381 114.554 0.173 0.000 2.824 323 T HA 0.543 4.893 4.350 -0.000 0.000 0.277 323 T C 0.153 174.905 174.700 0.086 0.000 0.975 323 T CA -0.913 61.262 62.100 0.126 0.000 0.966 323 T CB 1.682 70.598 68.868 0.080 0.000 1.054 323 T HN 0.263 nan 8.240 nan 0.000 0.533 324 L N 1.125 122.388 121.223 0.067 0.000 2.418 324 L HA 0.354 4.694 4.340 -0.000 0.000 0.274 324 L C 1.204 178.080 176.870 0.010 0.000 1.135 324 L CA 0.334 55.190 54.840 0.027 0.000 0.870 324 L CB 0.175 42.253 42.059 0.032 0.000 1.154 324 L HN 0.897 nan 8.230 nan 0.000 0.462 325 K N 3.835 124.228 120.400 -0.012 0.000 2.172 325 K HA 0.133 4.453 4.320 -0.000 0.000 0.203 325 K C -0.035 176.561 176.600 -0.008 0.000 1.040 325 K CA 0.360 56.640 56.287 -0.013 0.000 0.974 325 K CB 0.338 32.820 32.500 -0.029 0.000 0.857 325 K HN 0.644 nan 8.250 nan 0.000 0.464 326 K N 0.850 121.240 120.400 -0.018 0.000 2.550 326 K HA 0.194 4.514 4.320 -0.000 0.000 0.252 326 K C -1.570 175.011 176.600 -0.031 0.000 0.943 326 K CA -0.595 55.688 56.287 -0.006 0.000 0.806 326 K CB 2.238 34.749 32.500 0.019 0.000 1.289 326 K HN -0.135 nan 8.250 nan 0.000 0.435 327 V N 5.707 125.599 119.914 -0.037 0.000 2.508 327 V HA 0.242 4.362 4.120 -0.000 0.000 0.281 327 V C 0.314 176.442 176.094 0.058 0.000 1.041 327 V CA 0.071 62.355 62.300 -0.026 0.000 1.016 327 V CB 0.741 32.580 31.823 0.027 0.000 0.984 327 V HN 0.768 nan 8.190 nan 0.000 0.478 328 M N 4.605 124.272 119.600 0.111 0.000 2.705 328 M HA 0.497 4.977 4.480 -0.000 0.000 0.311 328 M C 0.104 176.458 176.300 0.090 0.000 1.214 328 M CA -0.867 54.481 55.300 0.080 0.000 0.920 328 M CB 1.740 34.375 32.600 0.058 0.000 1.687 328 M HN 0.642 nan 8.290 nan 0.000 0.481 329 K N 0.542 120.948 120.400 0.010 0.000 2.355 329 K HA 0.342 4.662 4.320 -0.000 0.000 0.270 329 K C -2.745 173.854 176.600 -0.001 0.000 1.003 329 K CA -1.292 54.974 56.287 -0.035 0.000 0.957 329 K CB -0.309 32.168 32.500 -0.038 0.000 0.939 329 K HN 0.146 nan 8.250 nan 0.000 0.482 330 P HA -0.026 nan 4.420 nan 0.000 0.269 330 P C 0.372 177.607 177.300 -0.109 0.000 1.209 330 P CA -0.146 62.951 63.100 -0.005 0.000 0.776 330 P CB 0.488 32.185 31.700 -0.005 0.000 0.876 331 L N 1.663 122.778 121.223 -0.180 0.000 2.109 331 L HA 0.114 4.454 4.340 -0.000 0.000 0.207 331 L C 1.285 177.998 176.870 -0.262 0.000 1.086 331 L CA 1.209 55.916 54.840 -0.221 0.000 0.760 331 L CB -0.166 41.671 42.059 -0.368 0.000 0.910 331 L HN 0.391 nan 8.230 nan 0.000 0.437 332 I N -1.569 118.823 120.570 -0.298 0.000 2.984 332 I HA 0.595 4.765 4.170 -0.000 0.000 0.303 332 I C -1.590 174.379 176.117 -0.247 0.000 1.381 332 I CA -0.647 60.447 61.300 -0.344 0.000 0.988 332 I CB 2.223 39.916 38.000 -0.512 0.000 1.307 332 I HN -0.153 nan 8.210 nan 0.000 0.460 333 A N 2.388 125.078 122.820 -0.216 0.000 2.527 333 A HA 0.755 5.075 4.320 -0.000 0.000 0.293 333 A C -0.544 177.016 177.584 -0.041 0.000 1.117 333 A CA 0.011 52.000 52.037 -0.080 0.000 0.723 333 A CB 1.660 20.669 19.000 0.014 0.000 1.313 333 A HN 0.798 nan 8.150 nan 0.000 0.411 334 S N 0.324 115.987 115.700 -0.062 0.000 2.835 334 S HA 0.212 4.682 4.470 -0.000 0.000 0.248 334 S C -0.396 174.103 174.600 -0.169 0.000 1.070 334 S CA -0.599 57.555 58.200 -0.078 0.000 1.090 334 S CB -0.966 62.206 63.200 -0.046 0.000 0.978 334 S HN 0.622 nan 8.310 nan 0.000 0.510 335 N N 3.220 121.716 118.700 -0.340 0.000 2.293 335 N HA 0.216 4.956 4.740 -0.000 0.000 0.253 335 N C 1.239 176.482 175.510 -0.446 0.000 1.248 335 N CA 1.716 54.422 53.050 -0.574 0.000 0.845 335 N CB 0.197 37.843 38.487 -1.402 0.000 1.073 335 N HN 0.638 nan 8.380 nan 0.000 0.464 336 T N -2.537 111.853 114.554 -0.274 0.000 11.087 336 T HA -0.309 4.040 4.350 -0.000 0.000 0.385 336 T C 0.982 175.607 174.700 -0.126 0.000 1.679 336 T CA 1.319 63.315 62.100 -0.174 0.000 2.690 336 T CB -1.597 67.148 68.868 -0.206 0.000 2.619 336 T HN 0.162 nan 8.240 nan 0.000 0.900 337 V N 1.403 121.244 119.914 -0.121 0.000 2.273 337 V HA 0.360 4.480 4.120 -0.000 0.000 0.242 337 V C 1.592 177.669 176.094 -0.029 0.000 1.035 337 V CA 1.930 64.191 62.300 -0.066 0.000 1.013 337 V CB 0.075 31.867 31.823 -0.051 0.000 0.652 337 V HN 1.098 nan 8.190 nan 0.000 0.452 338 T N -2.327 112.212 114.554 -0.026 0.000 2.840 338 T HA 0.256 4.606 4.350 -0.000 0.000 0.317 338 T C -0.571 174.130 174.700 0.001 0.000 1.401 338 T CA -0.433 61.672 62.100 0.008 0.000 1.028 338 T CB 1.787 70.682 68.868 0.045 0.000 1.317 338 T HN 0.144 nan 8.240 nan 0.000 0.495 339 D N 1.423 121.836 120.400 0.022 0.000 2.339 339 D HA 0.200 4.840 4.640 -0.000 0.000 0.217 339 D C 0.157 176.486 176.300 0.048 0.000 1.050 339 D CA 0.386 54.401 54.000 0.026 0.000 0.856 339 D CB 0.507 41.329 40.800 0.036 0.000 0.922 339 D HN 0.588 nan 8.370 nan 0.000 0.518 340 E N 0.856 121.095 120.200 0.065 0.000 2.460 340 E HA 0.231 4.580 4.350 -0.000 0.000 0.249 340 E C -0.852 175.816 176.600 0.114 0.000 0.962 340 E CA -0.394 56.061 56.400 0.092 0.000 0.787 340 E CB 0.607 30.370 29.700 0.105 0.000 1.341 340 E HN 0.141 nan 8.360 nan 0.000 0.407 341 I N 1.102 121.733 120.570 0.101 0.000 2.390 341 I HA 0.776 4.946 4.170 -0.000 0.000 0.283 341 I C -0.182 176.009 176.117 0.124 0.000 1.016 341 I CA -0.849 60.518 61.300 0.113 0.000 1.151 341 I CB 1.501 39.544 38.000 0.070 0.000 1.293 341 I HN 0.280 nan 8.210 nan 0.000 0.458 342 A N 5.551 128.471 122.820 0.167 0.000 2.269 342 A HA 0.707 5.027 4.320 -0.000 0.000 0.327 342 A C 0.617 178.304 177.584 0.171 0.000 1.112 342 A CA -0.839 51.307 52.037 0.182 0.000 0.865 342 A CB 0.646 19.793 19.000 0.244 0.000 1.227 342 A HN 0.832 nan 8.150 nan 0.000 0.498 343 R N -1.396 119.215 120.500 0.185 0.000 3.188 343 R HA -0.188 4.151 4.340 -0.000 0.000 0.247 343 R C 0.420 176.842 176.300 0.203 0.000 0.918 343 R CA 0.468 56.694 56.100 0.210 0.000 0.629 343 R CB -2.302 28.137 30.300 0.232 0.000 1.087 343 R HN 1.257 nan 8.270 nan 0.000 0.462 344 A N 1.594 124.508 122.820 0.157 0.000 2.567 344 A HA 0.156 4.476 4.320 -0.000 0.000 0.240 344 A C 0.521 178.146 177.584 0.069 0.000 1.053 344 A CA 0.398 52.492 52.037 0.094 0.000 0.755 344 A CB 0.238 19.270 19.000 0.053 0.000 0.978 344 A HN 0.537 nan 8.150 nan 0.000 0.507 345 N N 0.567 119.247 118.700 -0.033 0.000 2.324 345 N HA 0.565 5.305 4.740 -0.000 0.000 0.285 345 N C -1.882 173.567 175.510 -0.101 0.000 1.076 345 N CA -0.282 52.606 53.050 -0.269 0.000 0.864 345 N CB 2.071 40.376 38.487 -0.303 0.000 1.632 345 N HN 0.716 nan 8.380 nan 0.000 0.478 346 V N 4.276 124.147 119.914 -0.073 0.000 2.891 346 V HA 0.865 4.985 4.120 -0.000 0.000 0.304 346 V C -1.858 174.491 176.094 0.425 0.000 1.171 346 V CA -0.531 61.834 62.300 0.109 0.000 0.943 346 V CB 1.003 32.873 31.823 0.078 0.000 1.037 346 V HN 0.637 nan 8.190 nan 0.000 0.427 347 F N 3.077 123.256 119.950 0.381 0.000 2.693 347 F HA 0.668 5.195 4.527 -0.000 0.000 0.309 347 F C -1.050 174.797 175.800 0.078 0.000 1.129 347 F CA -1.165 57.019 58.000 0.307 0.000 0.948 347 F CB 1.661 40.792 39.000 0.218 0.000 1.315 347 F HN 0.474 nan 8.300 nan 0.000 0.447 348 K N 2.546 122.793 120.400 -0.256 0.000 2.172 348 K HA 0.674 4.994 4.320 -0.000 0.000 0.276 348 K C -1.398 175.168 176.600 -0.057 0.000 1.013 348 K CA -0.735 55.088 56.287 -0.773 0.000 0.913 348 K CB 1.293 32.800 32.500 -1.655 0.000 1.055 348 K HN 0.956 nan 8.250 nan 0.000 0.461 349 M N 5.014 124.648 119.600 0.058 0.000 2.238 349 M HA 0.224 4.704 4.480 -0.000 0.000 0.278 349 M C -1.180 175.212 176.300 0.152 0.000 1.040 349 M CA -0.270 55.161 55.300 0.218 0.000 0.969 349 M CB 1.212 34.089 32.600 0.462 0.000 1.694 349 M HN 0.756 nan 8.290 nan 0.000 0.472 350 N N 3.536 122.276 118.700 0.067 0.000 2.716 350 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 350 N C 0.614 176.137 175.510 0.023 0.000 1.033 350 N CA 1.792 54.872 53.050 0.050 0.000 0.727 350 N CB -1.325 37.208 38.487 0.075 0.000 0.950 350 N HN 1.237 nan 8.380 nan 0.000 0.541 351 G N -1.640 107.133 108.800 -0.044 0.000 2.175 351 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.244 351 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.244 351 G C -0.043 174.785 174.900 -0.120 0.000 0.982 351 G CA 0.764 45.824 45.100 -0.066 0.000 0.641 351 G HN 0.520 nan 8.290 nan 0.000 0.527 352 K N -1.046 119.246 120.400 -0.180 0.000 2.385 352 K HA 0.546 4.866 4.320 -0.000 0.000 0.248 352 K C -1.188 175.066 176.600 -0.577 0.000 0.955 352 K CA -0.925 55.163 56.287 -0.331 0.000 0.816 352 K CB 1.670 33.949 32.500 -0.369 0.000 1.250 352 K HN 0.075 nan 8.250 nan 0.000 0.434 353 W N 1.521 122.505 121.300 -0.527 0.000 2.433 353 W HA 0.334 4.994 4.660 0.000 0.000 0.315 353 W C -0.640 175.497 176.519 -0.637 0.000 1.087 353 W CA -0.248 56.848 57.345 -0.415 0.000 1.205 353 W CB 0.680 29.997 29.460 -0.239 0.000 1.288 353 W HN 0.394 nan 8.180 nan 0.000 0.504 354 Y N 3.881 124.098 120.300 -0.138 0.000 2.341 354 Y HA 0.521 5.071 4.550 -0.000 0.000 0.338 354 Y C -0.452 175.085 175.900 -0.604 0.000 0.965 354 Y CA -1.239 56.586 58.100 -0.458 0.000 1.108 354 Y CB 1.393 39.459 38.460 -0.656 0.000 1.180 354 Y HN 0.158 nan 8.280 nan 0.000 0.458 355 L N 4.925 125.841 121.223 -0.511 0.000 2.325 355 L HA 0.716 5.056 4.340 -0.000 0.000 0.281 355 L C -1.909 174.598 176.870 -0.604 0.000 1.004 355 L CA -0.581 53.956 54.840 -0.504 0.000 0.823 355 L CB 0.313 41.951 42.059 -0.701 0.000 1.236 355 L HN 0.405 nan 8.230 nan 0.000 0.415 356 F N 2.452 122.360 119.950 -0.071 0.000 2.561 356 F HA 0.820 5.347 4.527 -0.000 0.000 0.321 356 F C 0.380 176.180 175.800 -0.000 0.000 1.065 356 F CA -0.596 57.390 58.000 -0.023 0.000 0.934 356 F CB 2.471 41.435 39.000 -0.060 0.000 1.215 356 F HN 0.450 nan 8.300 nan 0.000 0.471 357 T N 0.656 115.362 114.554 0.254 0.000 2.932 357 T HA 0.361 4.710 4.350 -0.000 0.000 0.318 357 T C -1.876 172.933 174.700 0.182 0.000 1.265 357 T CA -0.765 61.444 62.100 0.181 0.000 1.036 357 T CB 1.177 70.126 68.868 0.134 0.000 1.209 357 T HN 0.483 nan 8.240 nan 0.000 0.484 358 D N 1.908 122.400 120.400 0.153 0.000 2.175 358 D HA 0.661 5.300 4.640 -0.000 0.000 0.248 358 D C -0.709 175.734 176.300 0.239 0.000 1.047 358 D CA -0.092 53.987 54.000 0.131 0.000 0.883 358 D CB 1.885 42.640 40.800 -0.075 0.000 1.180 358 D HN 0.420 nan 8.370 nan 0.000 0.438 359 S N 0.615 116.509 115.700 0.323 0.000 2.535 359 S HA 0.395 4.865 4.470 -0.000 0.000 0.272 359 S C -1.232 173.602 174.600 0.389 0.000 1.149 359 S CA -0.804 57.602 58.200 0.344 0.000 0.888 359 S CB 1.037 64.392 63.200 0.259 0.000 1.110 359 S HN 0.271 nan 8.310 nan 0.000 0.463 360 R N 1.781 122.457 120.500 0.293 0.000 2.265 360 R HA 0.384 4.724 4.340 -0.000 0.000 0.319 360 R C 1.549 177.961 176.300 0.187 0.000 1.006 360 R CA -0.146 56.072 56.100 0.196 0.000 0.880 360 R CB 0.782 31.125 30.300 0.072 0.000 1.077 360 R HN 0.782 nan 8.270 nan 0.000 0.454 361 G N 1.052 109.963 108.800 0.185 0.000 2.462 361 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.220 361 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.220 361 G C 1.389 176.362 174.900 0.122 0.000 1.121 361 G CA 1.035 46.255 45.100 0.201 0.000 0.758 361 G HN 0.666 nan 8.290 nan 0.000 0.559 362 S N 0.175 115.926 115.700 0.087 0.000 2.442 362 S HA -0.010 4.460 4.470 -0.000 0.000 0.236 362 S C 1.824 176.463 174.600 0.065 0.000 1.007 362 S CA 1.246 59.484 58.200 0.064 0.000 0.965 362 S CB -0.084 63.142 63.200 0.045 0.000 0.773 362 S HN 0.464 nan 8.310 nan 0.000 0.504 363 K N -0.022 120.425 120.400 0.078 0.000 2.358 363 K HA 0.363 4.682 4.320 -0.000 0.000 0.197 363 K C 0.223 176.864 176.600 0.069 0.000 1.025 363 K CA -0.083 56.248 56.287 0.072 0.000 1.104 363 K CB 0.167 32.714 32.500 0.078 0.000 0.855 363 K HN 0.441 nan 8.250 nan 0.000 0.531 364 M N 0.205 119.852 119.600 0.077 0.000 2.369 364 M HA 0.085 4.565 4.480 -0.000 0.000 0.291 364 M C 0.942 177.267 176.300 0.042 0.000 1.178 364 M CA 0.092 55.429 55.300 0.062 0.000 0.996 364 M CB 1.287 33.937 32.600 0.083 0.000 1.472 364 M HN -0.053 nan 8.290 nan 0.000 0.496 365 T N -2.086 112.482 114.554 0.022 0.000 3.252 365 T HA 0.410 4.760 4.350 -0.000 0.000 0.286 365 T C -0.087 174.619 174.700 0.010 0.000 1.013 365 T CA -0.400 61.706 62.100 0.011 0.000 0.914 365 T CB -0.167 68.695 68.868 -0.011 0.000 1.131 365 T HN 0.316 nan 8.240 nan 0.000 0.529 366 I N 2.753 123.337 120.570 0.023 0.000 2.321 366 I HA 0.367 4.536 4.170 -0.000 0.000 0.291 366 I C -0.297 175.841 176.117 0.035 0.000 0.998 366 I CA -0.890 60.425 61.300 0.025 0.000 1.227 366 I CB 0.925 38.934 38.000 0.015 0.000 1.368 366 I HN 0.160 nan 8.210 nan 0.000 0.466 367 D N 5.129 125.550 120.400 0.035 0.000 2.493 367 D HA 0.260 4.900 4.640 -0.000 0.000 0.240 367 D C 1.295 177.619 176.300 0.039 0.000 1.142 367 D CA 1.200 55.222 54.000 0.036 0.000 0.872 367 D CB 1.064 41.886 40.800 0.036 0.000 1.173 367 D HN 0.924 nan 8.370 nan 0.000 0.467 368 G N 2.103 110.928 108.800 0.042 0.000 2.268 368 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.240 368 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.240 368 G C 0.483 175.422 174.900 0.066 0.000 1.010 368 G CA -0.266 44.861 45.100 0.045 0.000 0.618 368 G HN 0.531 nan 8.290 nan 0.000 0.516 369 I N 3.020 123.638 120.570 0.080 0.000 2.352 369 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 369 I C 1.205 177.385 176.117 0.106 0.000 1.036 369 I CA 0.205 61.584 61.300 0.131 0.000 1.336 369 I CB 1.298 39.396 38.000 0.162 0.000 1.407 369 I HN 0.353 nan 8.210 nan 0.000 0.497 370 T N 0.880 115.493 114.554 0.098 0.000 2.923 370 T HA 0.195 4.545 4.350 -0.000 0.000 0.281 370 T C 1.149 175.886 174.700 0.062 0.000 0.995 370 T CA -0.326 61.813 62.100 0.066 0.000 0.985 370 T CB 1.614 70.511 68.868 0.048 0.000 1.114 370 T HN 0.613 nan 8.240 nan 0.000 0.548 371 S N 0.357 116.087 115.700 0.050 0.000 2.474 371 S HA -0.092 4.377 4.470 -0.000 0.000 0.235 371 S C 1.454 176.080 174.600 0.043 0.000 0.997 371 S CA 0.625 58.853 58.200 0.047 0.000 0.949 371 S CB -0.726 62.498 63.200 0.041 0.000 0.766 371 S HN 0.689 nan 8.310 nan 0.000 0.517 372 N N 1.817 120.539 118.700 0.037 0.000 2.416 372 N HA 0.096 4.835 4.740 -0.000 0.000 0.177 372 N C -0.442 175.061 175.510 -0.013 0.000 1.036 372 N CA 0.494 53.565 53.050 0.036 0.000 0.901 372 N CB -0.219 38.289 38.487 0.035 0.000 0.976 372 N HN 0.457 nan 8.380 nan 0.000 0.444 373 D N 0.570 120.935 120.400 -0.058 0.000 2.390 373 D HA 0.147 4.786 4.640 -0.000 0.000 0.249 373 D C 0.012 176.112 176.300 -0.334 0.000 1.144 373 D CA 0.412 54.264 54.000 -0.246 0.000 0.880 373 D CB 1.318 41.990 40.800 -0.212 0.000 1.182 373 D HN 0.088 nan 8.370 nan 0.000 0.451 374 I N 2.343 122.619 120.570 -0.490 0.000 2.582 374 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 374 I C -1.059 174.775 176.117 -0.471 0.000 1.066 374 I CA -0.779 60.362 61.300 -0.265 0.000 1.053 374 I CB 1.445 39.456 38.000 0.019 0.000 1.241 374 I HN 0.210 nan 8.210 nan 0.000 0.421 375 Y N 5.186 125.550 120.300 0.107 0.000 2.536 375 Y HA 0.565 5.115 4.550 -0.000 0.000 0.347 375 Y C -0.169 175.746 175.900 0.026 0.000 1.000 375 Y CA -0.879 57.242 58.100 0.036 0.000 1.051 375 Y CB 2.068 40.556 38.460 0.046 0.000 1.259 375 Y HN 0.363 nan 8.280 nan 0.000 0.468 376 M N 4.059 123.751 119.600 0.154 0.000 2.101 376 M HA 0.530 5.010 4.480 -0.000 0.000 0.340 376 M C -1.901 174.497 176.300 0.163 0.000 1.057 376 M CA -0.363 55.019 55.300 0.136 0.000 0.984 376 M CB 0.510 33.139 32.600 0.049 0.000 1.560 376 M HN 0.614 nan 8.290 nan 0.000 0.435 377 L N 3.747 125.068 121.223 0.163 0.000 2.360 377 L HA 0.918 5.258 4.340 -0.000 0.000 0.271 377 L C 0.375 177.259 176.870 0.023 0.000 1.057 377 L CA -0.798 54.066 54.840 0.041 0.000 0.803 377 L CB 1.744 43.847 42.059 0.073 0.000 1.207 377 L HN 0.817 nan 8.230 nan 0.000 0.445 378 G N 0.615 109.186 108.800 -0.381 0.000 2.706 378 G HA2 0.671 4.630 3.960 -0.000 0.000 0.297 378 G HA3 0.671 4.630 3.960 -0.000 0.000 0.297 378 G C -2.047 172.252 174.900 -1.001 0.000 1.403 378 G CA -0.257 44.529 45.100 -0.524 0.000 0.954 378 G HN 0.332 nan 8.290 nan 0.000 0.500 379 Y N -0.576 119.546 120.300 -0.297 0.000 2.553 379 Y HA 0.711 5.261 4.550 -0.000 0.000 0.347 379 Y C -0.310 175.587 175.900 -0.005 0.000 1.019 379 Y CA -1.055 56.985 58.100 -0.100 0.000 1.032 379 Y CB 2.723 41.135 38.460 -0.080 0.000 1.284 379 Y HN 0.534 nan 8.280 nan 0.000 0.466 380 V N 1.346 121.371 119.914 0.185 0.000 2.789 380 V HA 0.846 4.966 4.120 -0.000 0.000 0.311 380 V C -1.114 174.841 176.094 -0.231 0.000 1.073 380 V CA -0.219 62.040 62.300 -0.069 0.000 0.921 380 V CB 2.016 33.763 31.823 -0.127 0.000 1.009 380 V HN 0.805 nan 8.190 nan 0.000 0.426 381 S N 3.833 119.244 115.700 -0.481 0.000 2.588 381 S HA 0.511 4.981 4.470 -0.000 0.000 0.275 381 S C 0.130 174.549 174.600 -0.302 0.000 1.130 381 S CA -0.694 57.159 58.200 -0.579 0.000 0.855 381 S CB 1.900 64.344 63.200 -1.261 0.000 1.116 381 S HN 0.821 nan 8.310 nan 0.000 0.472 382 N N 1.108 119.681 118.700 -0.212 0.000 2.467 382 N HA 0.180 4.920 4.740 -0.000 0.000 0.184 382 N C -0.420 175.115 175.510 0.042 0.000 1.106 382 N CA 0.372 53.388 53.050 -0.057 0.000 0.892 382 N CB 0.226 38.672 38.487 -0.068 0.000 0.969 382 N HN 0.372 nan 8.380 nan 0.000 0.454 383 S N -0.003 115.587 115.700 -0.182 0.000 2.549 383 S HA 0.252 4.721 4.470 -0.000 0.000 0.280 383 S C 0.849 174.892 174.600 -0.928 0.000 1.109 383 S CA -0.691 57.258 58.200 -0.419 0.000 0.905 383 S CB 2.498 65.498 63.200 -0.333 0.000 1.081 383 S HN -0.008 nan 8.310 nan 0.000 0.477 384 L N 3.076 123.334 121.223 -1.608 0.000 2.043 384 L HA -0.110 4.229 4.340 -0.000 0.000 0.212 384 L C 2.137 178.627 176.870 -0.633 0.000 1.075 384 L CA 2.603 56.530 54.840 -1.520 0.000 0.752 384 L CB -1.035 39.960 42.059 -1.773 0.000 0.891 384 L HN 0.925 nan 8.230 nan 0.000 0.432 385 T N -2.708 111.518 114.554 -0.547 0.000 3.144 385 T HA 0.564 4.914 4.350 -0.000 0.000 0.249 385 T C 0.836 175.413 174.700 -0.204 0.000 1.089 385 T CA 0.146 62.049 62.100 -0.329 0.000 0.989 385 T CB -0.726 67.942 68.868 -0.334 0.000 0.992 385 T HN 0.888 nan 8.240 nan 0.000 0.540 386 G N 2.106 110.714 108.800 -0.320 0.000 2.549 386 G HA2 0.091 4.050 3.960 -0.000 0.000 0.404 386 G HA3 0.091 4.050 3.960 -0.000 0.000 0.404 386 G C -3.036 171.678 174.900 -0.309 0.000 1.292 386 G CA -0.720 44.166 45.100 -0.357 0.000 0.935 386 G HN 0.412 nan 8.290 nan 0.000 0.512 387 P HA 0.545 nan 4.420 nan 0.000 0.282 387 P C -1.229 175.913 177.300 -0.264 0.000 1.249 387 P CA -0.238 62.759 63.100 -0.171 0.000 0.806 387 P CB 0.595 32.236 31.700 -0.098 0.000 0.984 388 Y N 1.000 121.225 120.300 -0.124 0.000 2.320 388 Y HA 0.353 4.902 4.550 -0.000 0.000 0.334 388 Y C 1.167 177.050 175.900 -0.027 0.000 1.055 388 Y CA 0.128 58.174 58.100 -0.090 0.000 1.143 388 Y CB 1.538 39.923 38.460 -0.124 0.000 1.193 388 Y HN 0.120 nan 8.280 nan 0.000 0.477 389 K N 4.718 125.205 120.400 0.145 0.000 2.267 389 K HA 0.463 4.783 4.320 -0.000 0.000 0.246 389 K C -2.832 173.905 176.600 0.229 0.000 0.954 389 K CA -2.228 54.148 56.287 0.149 0.000 0.824 389 K CB 1.569 34.099 32.500 0.050 0.000 1.167 389 K HN 0.276 nan 8.250 nan 0.000 0.431 390 P HA 0.011 nan 4.420 nan 0.000 0.268 390 P C 0.433 177.680 177.300 -0.089 0.000 1.204 390 P CA 0.071 63.195 63.100 0.040 0.000 0.768 390 P CB 0.568 32.296 31.700 0.048 0.000 0.842 391 L N 2.501 123.586 121.223 -0.230 0.000 1.961 391 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 391 L C 1.174 178.008 176.870 -0.061 0.000 1.072 391 L CA 1.619 56.397 54.840 -0.103 0.000 0.749 391 L CB -0.305 41.696 42.059 -0.098 0.000 0.889 391 L HN 0.435 nan 8.230 nan 0.000 0.432 392 N N 0.443 119.070 118.700 -0.120 0.000 2.920 392 N HA 0.081 4.821 4.740 -0.000 0.000 0.310 392 N C 0.049 175.483 175.510 -0.127 0.000 1.384 392 N CA 0.049 53.036 53.050 -0.104 0.000 1.083 392 N CB 0.857 39.227 38.487 -0.195 0.000 1.389 392 N HN 0.251 nan 8.380 nan 0.000 0.521 393 K N -1.703 118.652 120.400 -0.075 0.000 3.443 393 K HA -0.248 4.072 4.320 -0.000 0.000 0.323 393 K C 1.297 177.855 176.600 -0.070 0.000 0.757 393 K CA 2.217 58.472 56.287 -0.055 0.000 1.417 393 K CB -1.302 31.172 32.500 -0.043 0.000 1.338 393 K HN 0.504 nan 8.250 nan 0.000 0.459 394 T N -4.517 109.957 114.554 -0.134 0.000 2.969 394 T HA 0.402 4.752 4.350 -0.000 0.000 0.250 394 T C 1.349 175.954 174.700 -0.160 0.000 1.021 394 T CA 1.162 63.178 62.100 -0.140 0.000 1.003 394 T CB 1.393 70.144 68.868 -0.195 0.000 1.040 394 T HN 0.730 nan 8.240 nan 0.000 0.492 395 G N 1.192 109.833 108.800 -0.266 0.000 2.218 395 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 395 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 395 G C -0.142 174.535 174.900 -0.372 0.000 0.994 395 G CA -0.151 44.667 45.100 -0.470 0.000 0.637 395 G HN 0.755 nan 8.290 nan 0.000 0.505 396 L N 1.879 122.919 121.223 -0.305 0.000 2.462 396 L HA 0.614 4.954 4.340 -0.000 0.000 0.272 396 L C 1.220 177.980 176.870 -0.183 0.000 1.166 396 L CA 0.804 55.492 54.840 -0.253 0.000 0.880 396 L CB 1.442 43.306 42.059 -0.325 0.000 1.142 396 L HN 0.128 nan 8.230 nan 0.000 0.473 397 V N 4.798 124.705 119.914 -0.012 0.000 3.058 397 V HA 0.282 4.402 4.120 -0.000 0.000 0.233 397 V C 0.318 176.509 176.094 0.161 0.000 1.255 397 V CA 0.030 62.397 62.300 0.112 0.000 1.267 397 V CB 0.209 32.137 31.823 0.174 0.000 1.049 397 V HN 0.584 nan 8.190 nan 0.000 0.486 398 L N 1.252 122.544 121.223 0.115 0.000 2.408 398 L HA 0.612 4.952 4.340 -0.000 0.000 0.268 398 L C -0.780 176.132 176.870 0.069 0.000 0.986 398 L CA -0.360 54.517 54.840 0.062 0.000 0.820 398 L CB 2.261 44.286 42.059 -0.057 0.000 1.303 398 L HN 0.017 nan 8.230 nan 0.000 0.411 399 K N 4.425 124.833 120.400 0.013 0.000 2.397 399 K HA 0.578 4.898 4.320 -0.000 0.000 0.253 399 K C -1.754 174.742 176.600 -0.173 0.000 0.932 399 K CA -0.532 55.714 56.287 -0.069 0.000 0.795 399 K CB 2.306 34.836 32.500 0.049 0.000 1.159 399 K HN 0.481 nan 8.250 nan 0.000 0.424 400 M N 4.351 123.803 119.600 -0.246 0.000 2.263 400 M HA 0.226 4.706 4.480 -0.000 0.000 0.295 400 M C -1.227 174.964 176.300 -0.183 0.000 1.028 400 M CA -0.292 54.891 55.300 -0.196 0.000 0.921 400 M CB 1.460 33.950 32.600 -0.184 0.000 1.601 400 M HN 0.673 nan 8.290 nan 0.000 0.440 401 D N 3.979 124.310 120.400 -0.114 0.000 2.620 401 D HA 0.218 4.857 4.640 -0.000 0.000 0.260 401 D C -0.181 176.123 176.300 0.006 0.000 1.367 401 D CA -0.124 53.837 54.000 -0.065 0.000 0.805 401 D CB -0.363 40.399 40.800 -0.063 0.000 1.096 401 D HN 0.496 nan 8.370 nan 0.000 0.488 402 L N 0.603 121.842 121.223 0.027 0.000 2.461 402 L HA 0.126 4.466 4.340 -0.000 0.000 0.272 402 L C 1.022 178.005 176.870 0.188 0.000 1.197 402 L CA -0.103 54.797 54.840 0.099 0.000 0.836 402 L CB 0.425 42.555 42.059 0.117 0.000 1.105 402 L HN 0.107 nan 8.230 nan 0.000 0.477 403 D N 2.959 123.453 120.400 0.156 0.000 2.525 403 D HA -0.033 4.607 4.640 -0.000 0.000 0.235 403 D C -1.613 174.800 176.300 0.188 0.000 1.137 403 D CA -0.964 53.127 54.000 0.151 0.000 0.868 403 D CB 1.540 42.411 40.800 0.118 0.000 1.180 403 D HN 0.274 nan 8.370 nan 0.000 0.465 404 P HA -0.129 nan 4.420 nan 0.000 0.218 404 P C 0.666 177.894 177.300 -0.119 0.000 1.146 404 P CA 0.929 63.900 63.100 -0.214 0.000 0.813 404 P CB 0.268 31.910 31.700 -0.096 0.000 0.778 405 N N -1.172 117.634 118.700 0.178 0.000 2.457 405 N HA -0.065 4.675 4.740 -0.000 0.000 0.180 405 N C 0.438 176.148 175.510 0.334 0.000 1.050 405 N CA 0.626 53.874 53.050 0.329 0.000 0.906 405 N CB -0.796 37.843 38.487 0.254 0.000 0.968 405 N HN 0.170 nan 8.380 nan 0.000 0.445 406 D N 0.695 121.229 120.400 0.223 0.000 2.450 406 D HA -0.064 4.576 4.640 -0.000 0.000 0.247 406 D C 1.312 177.734 176.300 0.203 0.000 1.162 406 D CA 0.055 54.174 54.000 0.197 0.000 0.879 406 D CB 1.510 42.426 40.800 0.194 0.000 1.163 406 D HN -0.155 nan 8.370 nan 0.000 0.472 407 V N 3.990 123.965 119.914 0.103 0.000 2.469 407 V HA -0.239 3.881 4.120 -0.000 0.000 0.251 407 V C 2.116 178.271 176.094 0.102 0.000 1.064 407 V CA 2.808 65.130 62.300 0.037 0.000 1.066 407 V CB -0.391 31.354 31.823 -0.129 0.000 0.667 407 V HN 0.825 nan 8.190 nan 0.000 0.461 408 T N -2.815 111.818 114.554 0.131 0.000 3.129 408 T HA 0.088 4.438 4.350 -0.000 0.000 0.251 408 T C 0.563 175.390 174.700 0.213 0.000 1.117 408 T CA -0.309 61.889 62.100 0.163 0.000 1.034 408 T CB -0.808 68.191 68.868 0.218 0.000 0.968 408 T HN 0.406 nan 8.240 nan 0.000 0.526 409 F N 4.365 124.349 119.950 0.056 0.000 2.604 409 F HA 0.254 4.781 4.527 -0.000 0.000 0.390 409 F C 0.477 176.271 175.800 -0.011 0.000 1.053 409 F CA 0.422 58.437 58.000 0.026 0.000 1.256 409 F CB 0.376 39.356 39.000 -0.034 0.000 0.996 409 F HN 0.308 nan 8.300 nan 0.000 0.564 410 T N 4.099 118.271 114.554 -0.637 0.000 2.906 410 T HA 0.558 4.908 4.350 -0.000 0.000 0.295 410 T C -1.427 172.795 174.700 -0.796 0.000 1.061 410 T CA -0.741 61.024 62.100 -0.558 0.000 1.000 410 T CB 1.860 70.619 68.868 -0.183 0.000 1.103 410 T HN 0.719 nan 8.240 nan 0.000 0.486 411 Y N 0.475 120.200 120.300 -0.958 0.000 2.644 411 Y HA 0.595 5.145 4.550 -0.000 0.000 0.338 411 Y C 0.652 176.187 175.900 -0.608 0.000 1.119 411 Y CA -0.416 57.291 58.100 -0.655 0.000 1.060 411 Y CB 1.920 40.160 38.460 -0.366 0.000 1.294 411 Y HN 1.027 nan 8.280 nan 0.000 0.472 412 S N 1.740 116.800 115.700 -1.067 0.000 3.696 412 S HA -0.214 4.256 4.470 -0.000 0.000 0.302 412 S C -0.974 173.489 174.600 -0.227 0.000 1.182 412 S CA 0.774 58.695 58.200 -0.466 0.000 0.857 412 S CB -2.236 61.055 63.200 0.152 0.000 0.960 412 S HN 0.874 nan 8.310 nan 0.000 0.559 413 H N 0.133 119.087 119.070 -0.193 0.000 3.094 413 H HA 0.393 4.949 4.556 -0.000 0.000 0.320 413 H C -0.242 175.099 175.328 0.021 0.000 1.000 413 H CA 1.222 57.230 56.048 -0.066 0.000 1.413 413 H CB 0.170 29.889 29.762 -0.072 0.000 1.405 413 H HN 0.335 nan 8.280 nan 0.000 0.586 414 F N 1.753 121.667 119.950 -0.061 0.000 2.562 414 F HA 0.534 5.060 4.527 -0.000 0.000 0.319 414 F C -0.814 174.892 175.800 -0.157 0.000 1.154 414 F CA -1.015 56.943 58.000 -0.070 0.000 0.931 414 F CB 1.129 40.125 39.000 -0.005 0.000 1.198 414 F HN 0.662 nan 8.300 nan 0.000 0.444 415 A N 5.842 128.275 122.820 -0.645 0.000 2.302 415 A HA 0.595 4.915 4.320 -0.000 0.000 0.295 415 A C -1.087 176.164 177.584 -0.556 0.000 1.235 415 A CA -0.464 51.242 52.037 -0.552 0.000 0.876 415 A CB 0.084 18.694 19.000 -0.651 0.000 1.133 415 A HN 0.551 nan 8.150 nan 0.000 0.533 416 V N 6.242 125.974 119.914 -0.304 0.000 2.364 416 V HA 0.256 4.376 4.120 -0.000 0.000 0.272 416 V C -2.171 173.699 176.094 -0.373 0.000 1.036 416 V CA -1.543 60.639 62.300 -0.198 0.000 0.880 416 V CB 0.997 32.817 31.823 -0.005 0.000 0.991 416 V HN 0.741 nan 8.190 nan 0.000 0.460 417 P HA 0.196 nan 4.420 nan 0.000 0.271 417 P C -0.659 176.496 177.300 -0.242 0.000 1.218 417 P CA -0.169 62.572 63.100 -0.598 0.000 0.780 417 P CB 0.522 31.795 31.700 -0.712 0.000 0.901 418 Q N 0.975 120.675 119.800 -0.166 0.000 2.348 418 Q HA 0.447 4.787 4.340 -0.000 0.000 0.271 418 Q C 1.143 177.123 176.000 -0.033 0.000 1.067 418 Q CA -0.815 54.942 55.803 -0.077 0.000 0.839 418 Q CB 1.809 30.508 28.738 -0.065 0.000 1.354 418 Q HN 0.419 nan 8.270 nan 0.000 0.447 419 A N 2.246 125.065 122.820 -0.002 0.000 1.917 419 A HA -0.190 4.129 4.320 -0.000 0.000 0.219 419 A C 0.723 178.316 177.584 0.015 0.000 1.182 419 A CA 2.106 54.155 52.037 0.019 0.000 0.633 419 A CB -0.083 18.936 19.000 0.032 0.000 0.819 419 A HN 0.670 nan 8.150 nan 0.000 0.448 420 K N -3.977 116.427 120.400 0.008 0.000 2.522 420 K HA 0.556 4.876 4.320 -0.000 0.000 0.275 420 K C -0.046 176.555 176.600 0.003 0.000 1.006 420 K CA -0.394 55.899 56.287 0.010 0.000 0.890 420 K CB 1.006 33.514 32.500 0.014 0.000 1.475 420 K HN 1.501 nan 8.250 nan 0.000 0.441 421 G N 0.809 109.613 108.800 0.007 0.000 2.655 421 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.680 421 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.680 421 G C -0.723 174.180 174.900 0.004 0.000 1.302 421 G CA -0.256 44.846 45.100 0.004 0.000 0.872 421 G HN 0.614 nan 8.290 nan 0.000 0.540 422 N N 0.980 119.680 118.700 0.000 0.000 2.230 422 N HA 0.120 4.860 4.740 -0.000 0.000 0.202 422 N C 0.025 175.524 175.510 -0.018 0.000 1.119 422 N CA 0.120 53.169 53.050 -0.002 0.000 0.851 422 N CB 0.087 38.576 38.487 0.003 0.000 0.990 422 N HN 0.460 nan 8.380 nan 0.000 0.497 423 N N 0.456 119.140 118.700 -0.026 0.000 2.361 423 N HA 0.288 5.028 4.740 -0.000 0.000 0.302 423 N C -0.187 175.278 175.510 -0.074 0.000 1.074 423 N CA -0.458 52.566 53.050 -0.043 0.000 0.850 423 N CB 2.730 41.197 38.487 -0.033 0.000 1.228 423 N HN -0.158 nan 8.380 nan 0.000 0.491 424 V N -1.156 118.694 119.914 -0.107 0.000 2.975 424 V HA 0.649 4.769 4.120 -0.000 0.000 0.318 424 V C -0.005 175.979 176.094 -0.183 0.000 1.077 424 V CA -0.767 61.431 62.300 -0.171 0.000 1.000 424 V CB 1.606 33.294 31.823 -0.225 0.000 1.066 424 V HN 0.245 nan 8.190 nan 0.000 0.452 425 V N 4.141 123.935 119.914 -0.199 0.000 2.407 425 V HA 0.408 4.528 4.120 -0.000 0.000 0.278 425 V C 0.011 175.936 176.094 -0.283 0.000 1.037 425 V CA -0.432 61.745 62.300 -0.206 0.000 0.900 425 V CB 1.208 32.949 31.823 -0.136 0.000 0.983 425 V HN 0.680 nan 8.190 nan 0.000 0.459 426 I N 5.204 125.497 120.570 -0.462 0.000 2.297 426 I HA 0.287 4.456 4.170 -0.000 0.000 0.291 426 I C 0.767 176.658 176.117 -0.378 0.000 1.033 426 I CA 0.134 61.109 61.300 -0.543 0.000 1.253 426 I CB 1.214 38.583 38.000 -1.052 0.000 1.396 426 I HN 0.724 nan 8.210 nan 0.000 0.476 427 T N 2.921 117.384 114.554 -0.152 0.000 2.934 427 T HA 0.812 5.162 4.350 -0.000 0.000 0.283 427 T C 0.092 174.747 174.700 -0.074 0.000 1.005 427 T CA -0.592 61.444 62.100 -0.107 0.000 1.041 427 T CB 2.043 70.844 68.868 -0.111 0.000 1.042 427 T HN 0.675 nan 8.240 nan 0.000 0.505 428 S N 0.335 115.965 115.700 -0.116 0.000 2.611 428 S HA 0.553 5.022 4.470 -0.000 0.000 0.268 428 S C -1.289 173.266 174.600 -0.074 0.000 1.156 428 S CA -1.259 56.812 58.200 -0.215 0.000 0.817 428 S CB 0.472 63.312 63.200 -0.601 0.000 1.122 428 S HN 1.183 nan 8.310 nan 0.000 0.466 429 Y N 0.099 120.350 120.300 -0.081 0.000 2.376 429 Y HA 0.763 5.313 4.550 -0.000 0.000 0.325 429 Y C 1.174 177.075 175.900 0.002 0.000 1.199 429 Y CA -0.958 57.154 58.100 0.020 0.000 1.206 429 Y CB 1.105 39.647 38.460 0.138 0.000 1.229 429 Y HN 0.897 nan 8.280 nan 0.000 0.480 430 M N 1.247 120.939 119.600 0.153 0.000 2.351 430 M HA 0.185 4.665 4.480 -0.000 0.000 0.250 430 M C -0.015 176.401 176.300 0.193 0.000 1.145 430 M CA 1.024 56.347 55.300 0.039 0.000 1.192 430 M CB 0.356 32.932 32.600 -0.041 0.000 1.267 430 M HN 0.791 nan 8.290 nan 0.000 0.467 431 T N 1.558 116.252 114.554 0.232 0.000 2.909 431 T HA 0.245 4.594 4.350 -0.000 0.000 0.286 431 T C -0.509 174.284 174.700 0.155 0.000 1.002 431 T CA -0.546 61.670 62.100 0.193 0.000 1.074 431 T CB 0.646 69.602 68.868 0.146 0.000 0.984 431 T HN 0.322 nan 8.240 nan 0.000 0.495 432 N N 1.570 120.155 118.700 -0.191 0.000 2.458 432 N HA 0.047 4.786 4.740 -0.000 0.000 0.258 432 N C 0.191 175.491 175.510 -0.349 0.000 1.219 432 N CA -0.129 52.573 53.050 -0.580 0.000 0.902 432 N CB 0.521 37.965 38.487 -1.738 0.000 1.076 432 N HN 0.357 nan 8.380 nan 0.000 0.455 433 R N 1.609 121.935 120.500 -0.290 0.000 2.537 433 R HA 0.002 4.342 4.340 -0.000 0.000 0.281 433 R C 1.268 177.536 176.300 -0.054 0.000 0.988 433 R CA 0.741 56.689 56.100 -0.254 0.000 1.077 433 R CB 0.071 30.046 30.300 -0.543 0.000 0.932 433 R HN 0.911 nan 8.270 nan 0.000 0.409 434 G N 2.223 111.013 108.800 -0.016 0.000 2.180 434 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.263 434 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.263 434 G C 0.385 175.327 174.900 0.071 0.000 0.989 434 G CA 0.260 45.373 45.100 0.022 0.000 0.692 434 G HN 0.566 nan 8.290 nan 0.000 0.526 435 F N -0.675 119.138 119.950 -0.229 0.000 2.219 435 F HA 0.340 4.866 4.527 -0.000 0.000 0.294 435 F C 1.211 176.638 175.800 -0.622 0.000 1.086 435 F CA 0.327 58.053 58.000 -0.456 0.000 1.330 435 F CB -0.052 38.624 39.000 -0.540 0.000 1.047 435 F HN 0.220 nan 8.300 nan 0.000 0.495 436 Y N -1.614 118.763 120.300 0.129 0.000 2.391 436 Y HA 0.540 5.090 4.550 -0.000 0.000 0.341 436 Y C 0.881 176.797 175.900 0.027 0.000 0.965 436 Y CA -1.139 56.996 58.100 0.057 0.000 1.067 436 Y CB 1.356 39.853 38.460 0.063 0.000 1.199 436 Y HN -0.103 nan 8.280 nan 0.000 0.450 437 A N 1.218 124.128 122.820 0.151 0.000 1.933 437 A HA -0.151 4.168 4.320 -0.000 0.000 0.218 437 A C 1.362 178.993 177.584 0.078 0.000 1.175 437 A CA 2.253 54.339 52.037 0.081 0.000 0.628 437 A CB -0.212 18.820 19.000 0.053 0.000 0.814 437 A HN 0.821 nan 8.150 nan 0.000 0.444 438 D N -1.292 119.164 120.400 0.095 0.000 2.392 438 D HA 0.095 4.735 4.640 -0.000 0.000 0.206 438 D C -0.270 176.055 176.300 0.041 0.000 1.046 438 D CA 0.386 54.416 54.000 0.050 0.000 0.865 438 D CB 0.418 41.236 40.800 0.029 0.000 0.969 438 D HN 0.169 nan 8.370 nan 0.000 0.509 439 K N 1.107 121.556 120.400 0.082 0.000 2.521 439 K HA 0.400 4.720 4.320 -0.000 0.000 0.248 439 K C -0.198 176.466 176.600 0.106 0.000 0.978 439 K CA -0.629 55.691 56.287 0.056 0.000 0.947 439 K CB 1.865 34.356 32.500 -0.016 0.000 1.165 439 K HN 0.007 nan 8.250 nan 0.000 0.445 440 Q N 0.418 120.248 119.800 0.049 0.000 2.256 440 Q HA 0.416 4.756 4.340 -0.000 0.000 0.232 440 Q C 0.151 176.177 176.000 0.042 0.000 0.965 440 Q CA -0.165 55.663 55.803 0.042 0.000 0.908 440 Q CB 0.964 29.702 28.738 -0.000 0.000 1.209 440 Q HN 0.607 nan 8.270 nan 0.000 0.489 441 S N 0.594 116.326 115.700 0.054 0.000 2.546 441 S HA 0.221 4.691 4.470 -0.000 0.000 0.290 441 S C -0.028 174.577 174.600 0.009 0.000 1.290 441 S CA 0.075 58.333 58.200 0.096 0.000 1.069 441 S CB 0.165 63.416 63.200 0.087 0.000 0.846 441 S HN 0.562 nan 8.310 nan 0.000 0.495 442 T N 1.794 116.362 114.554 0.023 0.000 2.754 442 T HA 0.575 4.925 4.350 -0.000 0.000 0.296 442 T C -1.285 173.387 174.700 -0.048 0.000 1.205 442 T CA -0.789 61.218 62.100 -0.154 0.000 1.009 442 T CB 0.175 68.951 68.868 -0.153 0.000 1.368 442 T HN 0.224 nan 8.240 nan 0.000 0.509 443 F N 2.411 122.244 119.950 -0.195 0.000 2.541 443 F HA 0.529 5.056 4.527 -0.000 0.000 0.378 443 F C 1.250 176.943 175.800 -0.178 0.000 1.068 443 F CA -1.143 56.725 58.000 -0.219 0.000 1.199 443 F CB -0.463 38.339 39.000 -0.331 0.000 1.091 443 F HN 0.657 nan 8.300 nan 0.000 0.555 444 A N 6.166 128.987 122.820 0.003 0.000 2.366 444 A HA 0.496 4.816 4.320 -0.000 0.000 0.249 444 A C -2.361 175.105 177.584 -0.196 0.000 1.084 444 A CA -1.483 50.432 52.037 -0.204 0.000 0.794 444 A CB -0.391 18.425 19.000 -0.308 0.000 1.034 444 A HN 0.473 nan 8.150 nan 0.000 0.491 445 P HA 0.126 nan 4.420 nan 0.000 0.267 445 P C -0.289 177.041 177.300 0.050 0.000 1.205 445 P CA 0.311 63.347 63.100 -0.107 0.000 0.765 445 P CB 0.593 32.260 31.700 -0.056 0.000 0.828 446 S N 2.767 118.521 115.700 0.090 0.000 2.600 446 S HA 0.612 5.082 4.470 -0.000 0.000 0.265 446 S C 0.057 174.832 174.600 0.292 0.000 1.325 446 S CA -0.048 58.211 58.200 0.097 0.000 1.002 446 S CB -0.169 63.018 63.200 -0.021 0.000 0.921 446 S HN 0.480 nan 8.310 nan 0.000 0.554 447 F N -1.409 118.599 119.950 0.096 0.000 2.715 447 F HA 0.699 5.226 4.527 -0.000 0.000 0.318 447 F C -1.613 174.202 175.800 0.025 0.000 1.141 447 F CA -1.511 56.536 58.000 0.079 0.000 0.950 447 F CB 0.741 39.806 39.000 0.110 0.000 1.374 447 F HN 0.250 nan 8.300 nan 0.000 0.477 448 L N 2.383 123.709 121.223 0.171 0.000 2.307 448 L HA 0.588 4.927 4.340 -0.000 0.000 0.282 448 L C -1.079 175.827 176.870 0.061 0.000 1.051 448 L CA -1.029 53.828 54.840 0.027 0.000 0.804 448 L CB 1.704 43.785 42.059 0.036 0.000 1.197 448 L HN 0.639 nan 8.230 nan 0.000 0.431 449 L N 4.134 125.326 121.223 -0.052 0.000 2.325 449 L HA 0.385 4.725 4.340 -0.000 0.000 0.281 449 L C -0.172 176.676 176.870 -0.036 0.000 1.004 449 L CA -0.002 54.822 54.840 -0.026 0.000 0.823 449 L CB 1.346 43.350 42.059 -0.092 0.000 1.236 449 L HN 0.525 nan 8.230 nan 0.000 0.415 450 N N 5.754 124.447 118.700 -0.012 0.000 2.488 450 N HA 0.370 5.110 4.740 -0.000 0.000 0.274 450 N C -1.227 174.268 175.510 -0.025 0.000 1.111 450 N CA -0.154 52.885 53.050 -0.018 0.000 0.974 450 N CB 0.769 39.251 38.487 -0.008 0.000 1.089 450 N HN 0.600 nan 8.380 nan 0.000 0.465 451 I N 1.749 122.290 120.570 -0.048 0.000 2.478 451 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 451 I C -0.132 175.961 176.117 -0.040 0.000 1.042 451 I CA -0.677 60.568 61.300 -0.092 0.000 1.067 451 I CB 1.777 39.614 38.000 -0.272 0.000 1.233 451 I HN 0.434 nan 8.210 nan 0.000 0.431 452 K N 4.011 124.419 120.400 0.014 0.000 2.553 452 K HA 0.756 5.076 4.320 -0.000 0.000 0.250 452 K C 0.267 176.931 176.600 0.108 0.000 0.953 452 K CA -0.141 56.184 56.287 0.063 0.000 0.800 452 K CB 1.281 33.806 32.500 0.043 0.000 1.243 452 K HN 1.116 nan 8.250 nan 0.000 0.435 453 G N 1.333 110.224 108.800 0.152 0.000 2.634 453 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.318 453 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.318 453 G C 0.980 175.999 174.900 0.199 0.000 1.207 453 G CA 2.326 47.512 45.100 0.144 0.000 0.987 453 G HN 2.053 nan 8.290 nan 0.000 0.547 454 K N 0.171 120.648 120.400 0.128 0.000 2.576 454 K HA 0.664 4.984 4.320 -0.000 0.000 0.209 454 K C 0.321 176.985 176.600 0.108 0.000 1.049 454 K CA 0.719 57.081 56.287 0.126 0.000 1.140 454 K CB 0.538 33.074 32.500 0.061 0.000 0.871 454 K HN 0.784 nan 8.250 nan 0.000 0.479 455 K N 0.558 121.026 120.400 0.113 0.000 2.435 455 K HA 0.527 4.847 4.320 -0.000 0.000 0.251 455 K C -0.723 175.933 176.600 0.094 0.000 0.954 455 K CA -0.492 55.857 56.287 0.102 0.000 0.820 455 K CB 2.326 34.879 32.500 0.090 0.000 1.292 455 K HN 0.403 nan 8.250 nan 0.000 0.436 456 T N -1.996 112.635 114.554 0.129 0.000 2.906 456 T HA 0.717 5.066 4.350 -0.000 0.000 0.295 456 T C -0.834 173.927 174.700 0.102 0.000 1.061 456 T CA -0.866 61.297 62.100 0.105 0.000 1.000 456 T CB 1.590 70.535 68.868 0.127 0.000 1.103 456 T HN 0.556 nan 8.240 nan 0.000 0.486 457 S N 0.369 116.088 115.700 0.031 0.000 2.543 457 S HA 0.570 5.040 4.470 -0.000 0.000 0.271 457 S C -0.720 173.873 174.600 -0.012 0.000 1.148 457 S CA -0.903 57.272 58.200 -0.043 0.000 0.914 457 S CB 1.056 64.201 63.200 -0.091 0.000 1.096 457 S HN 0.857 nan 8.310 nan 0.000 0.471 458 V N 2.731 122.634 119.914 -0.018 0.000 2.599 458 V HA 0.144 4.264 4.120 -0.000 0.000 0.300 458 V C 0.368 176.465 176.094 0.006 0.000 1.034 458 V CA -0.321 62.005 62.300 0.043 0.000 1.115 458 V CB 0.929 32.758 31.823 0.008 0.000 0.934 458 V HN 0.774 nan 8.190 nan 0.000 0.485 459 V N 5.404 125.349 119.914 0.051 0.000 2.508 459 V HA 0.134 4.254 4.120 -0.000 0.000 0.281 459 V C 0.529 176.624 176.094 0.002 0.000 1.041 459 V CA -0.584 61.728 62.300 0.020 0.000 1.016 459 V CB 1.013 32.856 31.823 0.033 0.000 0.984 459 V HN 0.870 nan 8.190 nan 0.000 0.478 460 K N 4.664 125.048 120.400 -0.027 0.000 2.484 460 K HA -0.030 4.290 4.320 -0.000 0.000 0.280 460 K C 0.297 176.880 176.600 -0.028 0.000 1.013 460 K CA 0.509 56.770 56.287 -0.044 0.000 1.029 460 K CB -0.293 32.180 32.500 -0.045 0.000 0.902 460 K HN 0.732 nan 8.250 nan 0.000 0.481 461 D N 2.524 122.898 120.400 -0.043 0.000 2.697 461 D HA -0.165 4.475 4.640 -0.000 0.000 0.235 461 D C -0.589 175.718 176.300 0.011 0.000 1.167 461 D CA 1.522 55.506 54.000 -0.025 0.000 0.656 461 D CB -1.394 39.392 40.800 -0.023 0.000 1.025 461 D HN 0.548 nan 8.370 nan 0.000 0.419 462 S N -1.398 114.325 115.700 0.038 0.000 2.588 462 S HA 0.308 4.778 4.470 -0.000 0.000 0.245 462 S C 0.655 175.340 174.600 0.143 0.000 1.021 462 S CA -0.683 57.566 58.200 0.083 0.000 1.006 462 S CB 0.127 63.384 63.200 0.096 0.000 0.830 462 S HN 0.331 nan 8.310 nan 0.000 0.468 463 I N 2.550 123.201 120.570 0.134 0.000 2.598 463 I HA 0.143 4.313 4.170 -0.000 0.000 0.284 463 I C 0.365 176.577 176.117 0.157 0.000 1.140 463 I CA 0.003 61.426 61.300 0.205 0.000 1.420 463 I CB 0.475 38.595 38.000 0.200 0.000 1.387 463 I HN 0.268 nan 8.210 nan 0.000 0.553 464 L N 5.195 126.518 121.223 0.167 0.000 2.805 464 L HA 0.436 4.776 4.340 -0.000 0.000 0.242 464 L C 0.623 177.554 176.870 0.102 0.000 1.180 464 L CA -1.051 53.854 54.840 0.108 0.000 1.001 464 L CB 0.283 42.392 42.059 0.082 0.000 1.864 464 L HN 0.454 nan 8.230 nan 0.000 0.551 465 E N 0.466 120.716 120.200 0.083 0.000 2.392 465 E HA 0.083 4.433 4.350 -0.000 0.000 0.256 465 E C -0.761 175.889 176.600 0.083 0.000 1.145 465 E CA -0.168 56.284 56.400 0.086 0.000 0.929 465 E CB 0.406 30.164 29.700 0.096 0.000 0.998 465 E HN 0.333 nan 8.360 nan 0.000 0.442 466 Q N -0.148 119.705 119.800 0.087 0.000 2.244 466 Q HA 0.212 4.552 4.340 -0.000 0.000 0.278 466 Q C 0.725 176.792 176.000 0.110 0.000 1.093 466 Q CA 0.798 56.649 55.803 0.079 0.000 0.916 466 Q CB 0.213 29.003 28.738 0.087 0.000 1.159 466 Q HN 0.846 nan 8.270 nan 0.000 0.384 467 G N 2.670 111.436 108.800 -0.056 0.000 2.153 467 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.252 467 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.252 467 G C 0.113 174.894 174.900 -0.198 0.000 0.994 467 G CA 0.319 45.159 45.100 -0.433 0.000 0.698 467 G HN 0.623 nan 8.290 nan 0.000 0.521 468 Q N -0.452 119.351 119.800 0.005 0.000 2.311 468 Q HA 0.492 4.832 4.340 -0.000 0.000 0.272 468 Q C 1.511 177.496 176.000 -0.024 0.000 1.012 468 Q CA -0.201 55.642 55.803 0.068 0.000 0.891 468 Q CB 0.308 29.085 28.738 0.066 0.000 1.201 468 Q HN 0.457 nan 8.270 nan 0.000 0.391 469 L N 2.377 123.589 121.223 -0.018 0.000 2.357 469 L HA 0.156 4.496 4.340 -0.000 0.000 0.211 469 L C 0.876 177.688 176.870 -0.097 0.000 1.075 469 L CA 0.418 55.202 54.840 -0.094 0.000 0.830 469 L CB 0.301 42.268 42.059 -0.153 0.000 0.996 469 L HN 0.690 nan 8.230 nan 0.000 0.467 470 T N -4.621 109.888 114.554 -0.075 0.000 2.907 470 T HA 0.432 4.782 4.350 -0.000 0.000 0.292 470 T C 0.843 175.534 174.700 -0.014 0.000 1.043 470 T CA -0.664 61.407 62.100 -0.049 0.000 1.003 470 T CB 2.368 71.215 68.868 -0.035 0.000 1.084 470 T HN -0.234 nan 8.240 nan 0.000 0.483 471 V N 1.108 121.014 119.914 -0.013 0.000 2.323 471 V HA -0.067 4.052 4.120 -0.000 0.000 0.244 471 V C 1.587 177.688 176.094 0.013 0.000 1.041 471 V CA 1.085 63.384 62.300 -0.001 0.000 1.025 471 V CB -1.016 30.804 31.823 -0.006 0.000 0.656 471 V HN 0.900 nan 8.190 nan 0.000 0.451 472 N N 0.323 119.033 118.700 0.017 0.000 2.492 472 N HA 0.492 5.232 4.740 -0.000 0.000 0.260 472 N C -0.074 175.461 175.510 0.040 0.000 1.215 472 N CA 0.486 53.552 53.050 0.026 0.000 0.923 472 N CB 0.993 39.497 38.487 0.028 0.000 1.092 472 N HN 0.730 nan 8.380 nan 0.000 0.448 473 K N 0.000 120.418 120.400 0.030 0.000 2.780 473 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 473 K CA 0.000 56.304 56.287 0.029 0.000 0.838 473 K CB 0.000 32.510 32.500 0.016 0.000 1.064 473 K HN 0.000 nan 8.250 nan 0.000 0.543