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 3byj_1_A DATA FIRST_RESID 34 DATA SEQUENCE QKPYKETYGI SHITRHDMLQ IPEQQKNEKY QVPEFDSSTI KNISSAKGLD DATA SEQUENCE VWASWPLQNA 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 SNTVTDEIER 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 0.000 175.681 176.000 -0.532 0.000 1.003 34 Q CA 0.000 55.426 55.803 -0.628 0.000 1.022 34 Q CB 0.000 27.995 28.738 -1.239 0.000 1.108 35 K N 2.206 122.477 120.400 -0.214 0.000 2.218 35 K HA 0.814 5.134 4.320 -0.001 0.000 0.276 35 K C -2.239 174.424 176.600 0.105 0.000 1.022 35 K CA -1.065 55.197 56.287 -0.042 0.000 0.946 35 K CB -0.033 32.456 32.500 -0.017 0.000 1.000 35 K HN 0.684 nan 8.250 nan 0.000 0.468 36 P HA 0.215 nan 4.420 nan 0.000 0.266 36 P C -0.922 176.403 177.300 0.041 0.000 1.195 36 P CA 0.306 63.453 63.100 0.078 0.000 0.768 36 P CB -0.044 31.616 31.700 -0.067 0.000 0.838 37 Y N -1.012 119.177 120.300 -0.185 0.000 2.689 37 Y HA 0.765 5.315 4.550 -0.000 0.000 0.333 37 Y C -0.958 174.786 175.900 -0.260 0.000 1.190 37 Y CA -1.527 56.463 58.100 -0.184 0.000 1.063 37 Y CB 1.648 40.042 38.460 -0.109 0.000 1.294 37 Y HN 0.207 nan 8.280 nan 0.000 0.466 38 K N 1.350 121.674 120.400 -0.126 0.000 2.578 38 K HA 0.528 4.847 4.320 -0.001 0.000 0.250 38 K C -2.007 174.491 176.600 -0.170 0.000 0.955 38 K CA -0.455 55.675 56.287 -0.262 0.000 0.825 38 K CB 1.684 34.046 32.500 -0.231 0.000 1.151 38 K HN 0.723 nan 8.250 nan 0.000 0.432 39 E N 2.238 122.271 120.200 -0.278 0.000 2.294 39 E HA 0.150 4.500 4.350 -0.001 0.000 0.272 39 E C -0.168 176.151 176.600 -0.467 0.000 0.896 39 E CA -0.521 55.646 56.400 -0.389 0.000 0.802 39 E CB 1.484 30.893 29.700 -0.484 0.000 1.267 39 E HN 0.602 nan 8.360 nan 0.000 0.406 40 T N 1.360 115.750 114.554 -0.273 0.000 3.067 40 T HA 0.007 4.356 4.350 -0.001 0.000 0.257 40 T C 0.549 175.446 174.700 0.328 0.000 1.105 40 T CA 0.693 62.830 62.100 0.062 0.000 1.104 40 T CB -0.520 68.416 68.868 0.113 0.000 0.925 40 T HN 0.575 nan 8.240 nan 0.000 0.498 41 Y N 1.169 121.556 120.300 0.145 0.000 4.324 41 Y HA -0.182 4.367 4.550 -0.001 0.000 0.224 41 Y C 1.572 177.512 175.900 0.068 0.000 1.113 41 Y CA 0.636 58.801 58.100 0.108 0.000 1.887 41 Y CB -2.375 36.166 38.460 0.135 0.000 1.602 41 Y HN 0.610 nan 8.280 nan 0.000 0.654 42 G N -0.060 108.820 108.800 0.133 0.000 2.168 42 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.257 42 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.257 42 G C 0.267 175.201 174.900 0.058 0.000 0.997 42 G CA 0.556 45.700 45.100 0.074 0.000 0.708 42 G HN 1.113 nan 8.290 nan 0.000 0.520 43 I N -3.087 117.532 120.570 0.082 0.000 3.067 43 I HA 0.871 5.040 4.170 -0.001 0.000 0.312 43 I C 0.413 176.441 176.117 -0.148 0.000 1.073 43 I CA -1.175 60.092 61.300 -0.055 0.000 1.016 43 I CB 1.823 39.755 38.000 -0.113 0.000 1.227 43 I HN -0.031 nan 8.210 nan 0.000 0.456 44 S N 0.794 116.365 115.700 -0.216 0.000 2.645 44 S HA 0.483 4.952 4.470 -0.001 0.000 0.266 44 S C -0.579 173.723 174.600 -0.496 0.000 1.258 44 S CA -0.391 57.697 58.200 -0.186 0.000 0.990 44 S CB 0.266 63.402 63.200 -0.107 0.000 0.967 44 S HN 0.615 nan 8.310 nan 0.000 0.556 45 H N -0.184 118.865 119.070 -0.034 0.000 2.974 45 H HA 0.325 4.880 4.556 -0.001 0.000 0.366 45 H C -1.004 174.293 175.328 -0.052 0.000 1.155 45 H CA -0.531 55.512 56.048 -0.008 0.000 1.186 45 H CB 1.023 30.865 29.762 0.134 0.000 1.799 45 H HN 0.390 nan 8.280 nan 0.000 0.541 46 I N 3.484 124.071 120.570 0.029 0.000 2.347 46 I HA 0.021 4.191 4.170 -0.001 0.000 0.294 46 I C 0.960 177.128 176.117 0.084 0.000 1.090 46 I CA -0.138 61.183 61.300 0.035 0.000 1.314 46 I CB 0.430 38.422 38.000 -0.012 0.000 1.423 46 I HN 0.480 nan 8.210 nan 0.000 0.503 47 T N 2.572 117.192 114.554 0.110 0.000 2.918 47 T HA 0.348 4.697 4.350 -0.001 0.000 0.283 47 T C 1.217 175.965 174.700 0.080 0.000 1.001 47 T CA -0.763 61.408 62.100 0.118 0.000 1.041 47 T CB 1.726 70.686 68.868 0.153 0.000 1.028 47 T HN 0.500 nan 8.240 nan 0.000 0.511 48 R N -0.227 120.324 120.500 0.085 0.000 2.081 48 R HA -0.138 4.202 4.340 -0.001 0.000 0.235 48 R C 2.351 178.746 176.300 0.159 0.000 1.131 48 R CA 1.499 57.662 56.100 0.104 0.000 0.960 48 R CB -0.657 29.688 30.300 0.076 0.000 0.856 48 R HN 0.770 nan 8.270 nan 0.000 0.436 49 H N 1.184 120.273 119.070 0.032 0.000 2.353 49 H HA -0.122 4.434 4.556 -0.001 0.000 0.300 49 H C 1.088 176.311 175.328 -0.174 0.000 1.090 49 H CA 1.723 57.575 56.048 -0.326 0.000 1.327 49 H CB 0.217 29.584 29.762 -0.658 0.000 1.383 49 H HN 0.146 nan 8.280 nan 0.000 0.508 50 D N 0.436 120.817 120.400 -0.031 0.000 2.097 50 D HA -0.142 4.498 4.640 -0.001 0.000 0.195 50 D C 2.434 178.656 176.300 -0.130 0.000 0.989 50 D CA 0.763 54.725 54.000 -0.063 0.000 0.827 50 D CB -0.158 40.657 40.800 0.027 0.000 0.966 50 D HN 0.323 nan 8.370 nan 0.000 0.456 51 M N 0.213 119.759 119.600 -0.090 0.000 2.149 51 M HA -0.090 4.390 4.480 -0.001 0.000 0.261 51 M C 2.366 178.590 176.300 -0.126 0.000 1.064 51 M CA 0.801 56.031 55.300 -0.117 0.000 1.102 51 M CB -0.961 31.596 32.600 -0.073 0.000 1.369 51 M HN 0.066 nan 8.290 nan 0.000 0.408 52 L N -0.033 121.117 121.223 -0.121 0.000 2.275 52 L HA -0.203 4.136 4.340 -0.001 0.000 0.215 52 L C 2.406 179.187 176.870 -0.148 0.000 1.119 52 L CA 0.686 55.462 54.840 -0.106 0.000 0.790 52 L CB -0.423 41.591 42.059 -0.076 0.000 0.919 52 L HN 0.316 nan 8.230 nan 0.000 0.443 53 Q N -0.408 119.265 119.800 -0.212 0.000 2.378 53 Q HA -0.028 4.311 4.340 -0.001 0.000 0.205 53 Q C 2.186 178.105 176.000 -0.135 0.000 0.954 53 Q CA 1.043 56.737 55.803 -0.182 0.000 0.901 53 Q CB -0.016 28.598 28.738 -0.206 0.000 0.981 53 Q HN 0.572 nan 8.270 nan 0.000 0.483 54 I N 1.143 121.624 120.570 -0.149 0.000 2.252 54 I HA -0.181 3.989 4.170 -0.001 0.000 0.245 54 I C -0.722 175.364 176.117 -0.050 0.000 1.102 54 I CA 0.786 61.995 61.300 -0.151 0.000 1.385 54 I CB -1.450 36.383 38.000 -0.280 0.000 1.064 54 I HN 0.090 nan 8.210 nan 0.000 0.414 55 P HA -0.226 nan 4.420 nan 0.000 0.216 55 P C 1.434 178.749 177.300 0.026 0.000 1.154 55 P CA 1.513 64.634 63.100 0.035 0.000 0.865 55 P CB 0.091 31.809 31.700 0.029 0.000 0.789 56 E N -0.464 119.737 120.200 0.003 0.000 2.076 56 E HA -0.180 4.170 4.350 -0.001 0.000 0.190 56 E C 2.189 178.803 176.600 0.023 0.000 0.979 56 E CA 1.168 57.574 56.400 0.009 0.000 0.807 56 E CB -0.806 28.892 29.700 -0.003 0.000 0.761 56 E HN 0.152 nan 8.360 nan 0.000 0.454 57 Q N 0.098 119.899 119.800 0.002 0.000 2.124 57 Q HA -0.230 4.109 4.340 -0.001 0.000 0.202 57 Q C 2.073 178.140 176.000 0.111 0.000 0.977 57 Q CA 1.800 57.615 55.803 0.021 0.000 0.850 57 Q CB -0.123 28.551 28.738 -0.107 0.000 0.901 57 Q HN 0.533 nan 8.270 nan 0.000 0.429 58 Q N -0.400 119.451 119.800 0.085 0.000 2.437 58 Q HA -0.125 4.214 4.340 -0.001 0.000 0.210 58 Q C 1.179 177.255 176.000 0.127 0.000 0.972 58 Q CA 0.951 56.842 55.803 0.148 0.000 0.903 58 Q CB -0.026 28.809 28.738 0.161 0.000 0.967 58 Q HN 0.216 nan 8.270 nan 0.000 0.486 59 K N 0.899 121.354 120.400 0.092 0.000 2.362 59 K HA -0.017 4.303 4.320 -0.001 0.000 0.200 59 K C 0.515 177.142 176.600 0.046 0.000 1.046 59 K CA 0.201 56.520 56.287 0.054 0.000 0.952 59 K CB -0.009 32.514 32.500 0.038 0.000 0.753 59 K HN 0.181 nan 8.250 nan 0.000 0.466 60 N N 1.462 120.218 118.700 0.093 0.000 2.442 60 N HA -0.039 4.700 4.740 -0.001 0.000 0.265 60 N C 0.867 176.339 175.510 -0.064 0.000 1.138 60 N CA 0.536 53.599 53.050 0.022 0.000 0.956 60 N CB 1.239 39.769 38.487 0.072 0.000 1.067 60 N HN 0.251 nan 8.380 nan 0.000 0.474 61 E N 3.911 124.042 120.200 -0.114 0.000 2.209 61 E HA -0.215 4.135 4.350 -0.001 0.000 0.196 61 E C 1.494 177.963 176.600 -0.217 0.000 0.993 61 E CA 1.517 57.833 56.400 -0.141 0.000 0.819 61 E CB -0.574 29.049 29.700 -0.128 0.000 0.745 61 E HN 0.783 nan 8.360 nan 0.000 0.477 62 K N -1.086 119.088 120.400 -0.377 0.000 2.281 62 K HA -0.107 4.213 4.320 -0.001 0.000 0.203 62 K C 0.600 176.902 176.600 -0.497 0.000 1.046 62 K CA 1.377 57.353 56.287 -0.519 0.000 0.938 62 K CB -0.127 31.895 32.500 -0.796 0.000 0.737 62 K HN 0.627 nan 8.250 nan 0.000 0.458 63 Y N 0.456 120.742 120.300 -0.022 0.000 2.681 63 Y HA 0.281 4.830 4.550 -0.001 0.000 0.267 63 Y C -0.294 175.588 175.900 -0.030 0.000 1.166 63 Y CA -0.540 57.553 58.100 -0.012 0.000 1.209 63 Y CB 0.203 38.663 38.460 -0.000 0.000 1.161 63 Y HN -0.110 nan 8.280 nan 0.000 0.534 64 Q N 0.456 120.256 119.800 0.001 0.000 2.331 64 Q HA 0.448 4.787 4.340 -0.001 0.000 0.267 64 Q C -0.574 175.313 176.000 -0.189 0.000 1.006 64 Q CA -0.971 54.787 55.803 -0.075 0.000 0.818 64 Q CB 3.011 31.687 28.738 -0.102 0.000 1.276 64 Q HN -0.004 nan 8.270 nan 0.000 0.450 65 V N 5.701 125.480 119.914 -0.226 0.000 2.539 65 V HA -0.013 4.107 4.120 -0.001 0.000 0.300 65 V C -1.633 174.111 176.094 -0.584 0.000 1.019 65 V CA -0.553 61.499 62.300 -0.415 0.000 1.160 65 V CB -0.495 31.184 31.823 -0.240 0.000 0.901 65 V HN 0.674 nan 8.190 nan 0.000 0.481 66 P HA 0.089 nan 4.420 nan 0.000 0.270 66 P C -0.199 176.509 177.300 -0.986 0.000 1.223 66 P CA -0.364 62.258 63.100 -0.796 0.000 0.785 66 P CB 0.679 31.897 31.700 -0.804 0.000 0.923 67 E N 1.119 120.945 120.200 -0.623 0.000 2.360 67 E HA 0.159 4.509 4.350 -0.001 0.000 0.269 67 E C -0.972 175.299 176.600 -0.549 0.000 1.022 67 E CA -0.262 55.850 56.400 -0.480 0.000 0.887 67 E CB 0.073 29.633 29.700 -0.233 0.000 0.990 67 E HN 0.176 nan 8.360 nan 0.000 0.426 68 F N 2.070 121.983 119.950 -0.062 0.000 2.497 68 F HA 0.228 4.755 4.527 -0.001 0.000 0.331 68 F C 0.398 176.187 175.800 -0.018 0.000 1.060 68 F CA -0.954 57.026 58.000 -0.034 0.000 0.989 68 F CB 1.095 40.088 39.000 -0.012 0.000 1.245 68 F HN 0.359 nan 8.300 nan 0.000 0.486 69 D N 0.108 120.631 120.400 0.204 0.000 2.412 69 D HA 0.149 4.788 4.640 -0.001 0.000 0.224 69 D C 0.928 177.281 176.300 0.088 0.000 1.093 69 D CA -0.099 53.962 54.000 0.102 0.000 0.850 69 D CB 1.237 42.081 40.800 0.074 0.000 1.046 69 D HN 0.504 nan 8.370 nan 0.000 0.507 70 S N 1.947 117.685 115.700 0.064 0.000 2.400 70 S HA -0.219 4.251 4.470 -0.001 0.000 0.232 70 S C 1.729 176.338 174.600 0.015 0.000 1.025 70 S CA 1.249 59.471 58.200 0.037 0.000 0.993 70 S CB -0.436 62.773 63.200 0.016 0.000 0.808 70 S HN 0.412 nan 8.310 nan 0.000 0.478 71 S N 1.474 117.183 115.700 0.015 0.000 2.607 71 S HA -0.003 4.466 4.470 -0.001 0.000 0.224 71 S C 1.580 176.186 174.600 0.011 0.000 0.969 71 S CA 0.720 58.923 58.200 0.006 0.000 0.927 71 S CB -0.925 62.278 63.200 0.004 0.000 0.772 71 S HN 0.808 nan 8.310 nan 0.000 0.533 72 T N -0.879 113.689 114.554 0.022 0.000 3.086 72 T HA 0.385 4.734 4.350 -0.001 0.000 0.250 72 T C 0.468 175.178 174.700 0.017 0.000 1.074 72 T CA -0.430 61.685 62.100 0.025 0.000 0.988 72 T CB -0.318 68.574 68.868 0.041 0.000 0.988 72 T HN 0.227 nan 8.240 nan 0.000 0.530 73 I N 2.425 122.999 120.570 0.008 0.000 2.371 73 I HA 0.460 4.629 4.170 -0.001 0.000 0.290 73 I C 0.250 176.359 176.117 -0.012 0.000 1.028 73 I CA -0.657 60.640 61.300 -0.006 0.000 1.345 73 I CB 0.886 38.879 38.000 -0.011 0.000 1.407 73 I HN 0.178 nan 8.210 nan 0.000 0.501 74 K N 4.660 125.050 120.400 -0.016 0.000 2.328 74 K HA 0.407 4.726 4.320 -0.001 0.000 0.246 74 K C -0.416 176.153 176.600 -0.053 0.000 0.955 74 K CA -1.012 55.260 56.287 -0.025 0.000 0.817 74 K CB 1.891 34.383 32.500 -0.013 0.000 1.208 74 K HN 0.406 nan 8.250 nan 0.000 0.432 75 N N 1.543 120.206 118.700 -0.061 0.000 2.453 75 N HA 0.088 4.827 4.740 -0.001 0.000 0.253 75 N C -0.011 175.415 175.510 -0.140 0.000 1.252 75 N CA 0.099 53.089 53.050 -0.100 0.000 0.917 75 N CB 0.437 38.880 38.487 -0.073 0.000 1.117 75 N HN 0.409 nan 8.380 nan 0.000 0.442 76 I N 1.594 122.012 120.570 -0.252 0.000 2.576 76 I HA -0.130 4.040 4.170 -0.001 0.000 0.288 76 I C 1.741 177.762 176.117 -0.159 0.000 1.126 76 I CA 0.035 61.152 61.300 -0.306 0.000 1.362 76 I CB -0.013 37.590 38.000 -0.661 0.000 1.419 76 I HN 0.558 nan 8.210 nan 0.000 0.533 77 S N 2.926 118.578 115.700 -0.080 0.000 2.419 77 S HA -0.182 4.287 4.470 -0.001 0.000 0.233 77 S C 1.853 176.444 174.600 -0.015 0.000 1.016 77 S CA 1.096 59.273 58.200 -0.038 0.000 0.974 77 S CB -0.313 62.876 63.200 -0.017 0.000 0.786 77 S HN 0.765 nan 8.310 nan 0.000 0.492 78 S N 0.992 116.698 115.700 0.011 0.000 2.562 78 S HA 0.452 4.922 4.470 -0.001 0.000 0.221 78 S C 1.514 176.163 174.600 0.082 0.000 0.975 78 S CA 0.170 58.405 58.200 0.059 0.000 0.918 78 S CB -0.223 63.045 63.200 0.114 0.000 0.772 78 S HN 0.732 nan 8.310 nan 0.000 0.531 79 A N 1.254 124.099 122.820 0.042 0.000 2.308 79 A HA 0.335 4.654 4.320 -0.001 0.000 0.217 79 A C 0.419 177.969 177.584 -0.057 0.000 1.216 79 A CA -0.455 51.586 52.037 0.007 0.000 0.864 79 A CB -0.249 18.724 19.000 -0.044 0.000 0.902 79 A HN 0.247 nan 8.150 nan 0.000 0.499 80 K N -0.636 119.742 120.400 -0.035 0.000 4.040 80 K HA -0.229 4.090 4.320 -0.001 0.000 0.279 80 K C 0.881 177.461 176.600 -0.033 0.000 0.890 80 K CA 0.888 57.158 56.287 -0.027 0.000 0.782 80 K CB -2.604 29.889 32.500 -0.012 0.000 1.613 80 K HN 1.620 nan 8.250 nan 0.000 0.440 81 G N -0.628 108.150 108.800 -0.038 0.000 2.155 81 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.257 81 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.257 81 G C 0.196 175.077 174.900 -0.031 0.000 0.983 81 G CA 0.486 45.570 45.100 -0.027 0.000 0.676 81 G HN 0.378 nan 8.290 nan 0.000 0.528 82 L N 0.590 121.778 121.223 -0.060 0.000 2.375 82 L HA 0.415 4.754 4.340 -0.001 0.000 0.271 82 L C 0.154 177.002 176.870 -0.036 0.000 1.107 82 L CA -1.047 53.758 54.840 -0.058 0.000 0.806 82 L CB 0.628 42.593 42.059 -0.157 0.000 1.146 82 L HN -0.038 nan 8.230 nan 0.000 0.447 83 D N 1.653 122.074 120.400 0.036 0.000 2.390 83 D HA 0.210 4.849 4.640 -0.001 0.000 0.249 83 D C -0.577 175.815 176.300 0.152 0.000 1.144 83 D CA 0.166 54.220 54.000 0.090 0.000 0.880 83 D CB 1.635 42.495 40.800 0.099 0.000 1.182 83 D HN 0.013 nan 8.370 nan 0.000 0.451 84 V N 4.809 124.736 119.914 0.021 0.000 2.376 84 V HA 0.355 4.475 4.120 -0.001 0.000 0.287 84 V C 0.028 176.084 176.094 -0.063 0.000 1.015 84 V CA -0.735 61.495 62.300 -0.117 0.000 0.834 84 V CB 0.626 32.210 31.823 -0.397 0.000 1.001 84 V HN 0.667 nan 8.190 nan 0.000 0.428 85 W N 3.889 124.955 121.300 -0.389 0.000 4.106 85 W HA 0.821 5.481 4.660 -0.001 0.000 0.644 85 W C 0.795 177.148 176.519 -0.278 0.000 3.168 85 W CA 0.006 56.893 57.345 -0.762 0.000 1.091 85 W CB -0.256 28.311 29.460 -1.488 0.000 2.461 85 W HN 0.522 nan 8.180 nan 0.000 0.457 86 A N 2.063 124.799 122.820 -0.141 0.000 2.561 86 A HA 0.394 4.714 4.320 -0.001 0.000 0.251 86 A C 0.147 177.815 177.584 0.140 0.000 1.062 86 A CA 0.813 52.967 52.037 0.195 0.000 0.761 86 A CB -0.849 18.314 19.000 0.272 0.000 0.986 86 A HN 0.683 nan 8.150 nan 0.000 0.510 87 S N 1.948 117.765 115.700 0.195 0.000 2.595 87 S HA 0.862 5.331 4.470 -0.001 0.000 0.281 87 S C -0.917 173.761 174.600 0.130 0.000 1.117 87 S CA -0.481 57.740 58.200 0.035 0.000 0.873 87 S CB 1.250 64.419 63.200 -0.052 0.000 1.108 87 S HN 1.673 nan 8.310 nan 0.000 0.477 88 W N 0.008 121.242 121.300 -0.109 0.000 3.372 88 W HA 0.746 5.406 4.660 -0.001 0.000 0.315 88 W C -3.439 173.075 176.519 -0.008 0.000 1.223 88 W CA -2.084 55.148 57.345 -0.188 0.000 1.202 88 W CB 0.492 29.823 29.460 -0.216 0.000 1.367 88 W HN 0.562 nan 8.180 nan 0.000 0.531 89 P HA 0.209 nan 4.420 nan 0.000 0.281 89 P C -0.787 176.703 177.300 0.317 0.000 1.249 89 P CA -0.359 62.831 63.100 0.149 0.000 0.810 89 P CB 1.682 33.459 31.700 0.128 0.000 1.008 90 L N 2.360 123.749 121.223 0.276 0.000 2.462 90 L HA 0.108 4.447 4.340 -0.001 0.000 0.272 90 L C 0.103 177.136 176.870 0.271 0.000 1.166 90 L CA 0.937 55.967 54.840 0.316 0.000 0.880 90 L CB -0.388 41.803 42.059 0.220 0.000 1.142 90 L HN 0.309 nan 8.230 nan 0.000 0.473 91 Q N 3.676 123.664 119.800 0.312 0.000 2.348 91 Q HA 0.444 4.783 4.340 -0.001 0.000 0.271 91 Q C -0.646 175.557 176.000 0.339 0.000 1.067 91 Q CA -1.058 54.929 55.803 0.306 0.000 0.839 91 Q CB 1.633 30.572 28.738 0.333 0.000 1.354 91 Q HN 0.666 nan 8.270 nan 0.000 0.447 92 N N 0.100 118.991 118.700 0.318 0.000 2.317 92 N HA 0.066 4.805 4.740 -0.001 0.000 0.245 92 N C 0.585 176.297 175.510 0.336 0.000 1.294 92 N CA 0.302 53.547 53.050 0.325 0.000 0.924 92 N CB 0.480 39.128 38.487 0.269 0.000 1.186 92 N HN 0.757 nan 8.380 nan 0.000 0.495 93 A N 0.306 123.330 122.820 0.340 0.000 2.024 93 A HA -0.200 4.120 4.320 -0.001 0.000 0.220 93 A C 1.276 179.073 177.584 0.355 0.000 1.164 93 A CA 1.908 54.193 52.037 0.413 0.000 0.643 93 A CB -0.451 18.775 19.000 0.376 0.000 0.806 93 A HN 0.781 nan 8.150 nan 0.000 0.451 94 D N -2.647 117.924 120.400 0.286 0.000 2.340 94 D HA 0.277 4.917 4.640 -0.001 0.000 0.220 94 D C 1.182 177.640 176.300 0.263 0.000 1.039 94 D CA 1.066 55.219 54.000 0.256 0.000 0.866 94 D CB -0.364 40.540 40.800 0.173 0.000 0.913 94 D HN 0.765 nan 8.370 nan 0.000 0.523 95 G N 0.048 109.020 108.800 0.287 0.000 2.213 95 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.226 95 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.226 95 G C 0.557 175.554 174.900 0.162 0.000 0.992 95 G CA 0.288 45.557 45.100 0.281 0.000 0.632 95 G HN 0.751 nan 8.290 nan 0.000 0.511 96 T N -0.666 113.962 114.554 0.123 0.000 2.856 96 T HA 0.533 4.883 4.350 -0.001 0.000 0.306 96 T C 0.671 175.449 174.700 0.131 0.000 1.062 96 T CA -0.000 62.149 62.100 0.082 0.000 1.083 96 T CB 2.094 71.007 68.868 0.076 0.000 0.984 96 T HN 0.856 nan 8.240 nan 0.000 0.542 97 V N 2.120 122.087 119.914 0.088 0.000 2.555 97 V HA 0.483 4.603 4.120 -0.001 0.000 0.286 97 V C 1.026 177.216 176.094 0.160 0.000 1.044 97 V CA -0.563 61.790 62.300 0.087 0.000 1.026 97 V CB 0.070 31.852 31.823 -0.069 0.000 0.981 97 V HN 1.234 nan 8.190 nan 0.000 0.480 98 A N 4.547 127.488 122.820 0.201 0.000 2.322 98 A HA 0.446 4.765 4.320 -0.001 0.000 0.269 98 A C 0.291 177.998 177.584 0.205 0.000 1.094 98 A CA -0.416 51.755 52.037 0.222 0.000 0.807 98 A CB 0.233 19.348 19.000 0.193 0.000 1.047 98 A HN 0.768 nan 8.150 nan 0.000 0.487 99 N N 0.720 119.509 118.700 0.148 0.000 2.511 99 N HA 0.185 4.924 4.740 -0.001 0.000 0.249 99 N C -1.955 173.522 175.510 -0.056 0.000 0.971 99 N CA -0.178 52.922 53.050 0.083 0.000 0.938 99 N CB 0.631 39.161 38.487 0.071 0.000 1.131 99 N HN 0.564 nan 8.380 nan 0.000 0.505 100 Y N 4.690 124.865 120.300 -0.207 0.000 2.535 100 Y HA 0.192 4.742 4.550 -0.001 0.000 0.349 100 Y C 0.547 176.557 175.900 0.183 0.000 0.992 100 Y CA 0.023 58.006 58.100 -0.195 0.000 1.248 100 Y CB -0.382 37.928 38.460 -0.250 0.000 1.124 100 Y HN 0.603 nan 8.280 nan 0.000 0.520 101 H N 3.856 122.761 119.070 -0.275 0.000 2.655 101 H HA -0.238 4.318 4.556 -0.001 0.000 0.313 101 H C 1.354 176.645 175.328 -0.062 0.000 1.141 101 H CA 1.081 57.031 56.048 -0.163 0.000 1.138 101 H CB -1.231 28.387 29.762 -0.240 0.000 1.446 101 H HN 1.117 nan 8.280 nan 0.000 0.415 102 G N -1.242 107.513 108.800 -0.075 0.000 2.176 102 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.232 102 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.232 102 G C -0.327 174.284 174.900 -0.481 0.000 0.986 102 G CA 0.247 45.166 45.100 -0.303 0.000 0.643 102 G HN 0.483 nan 8.290 nan 0.000 0.522 103 Y N 0.222 120.496 120.300 -0.044 0.000 2.485 103 Y HA 0.699 5.249 4.550 -0.001 0.000 0.345 103 Y C 0.728 176.605 175.900 -0.038 0.000 0.998 103 Y CA -0.941 57.135 58.100 -0.041 0.000 1.059 103 Y CB 1.258 39.776 38.460 0.097 0.000 1.234 103 Y HN 0.241 nan 8.280 nan 0.000 0.461 104 H N 2.141 121.311 119.070 0.167 0.000 2.511 104 H HA 0.572 5.128 4.556 -0.001 0.000 0.346 104 H C -0.777 174.700 175.328 0.248 0.000 1.128 104 H CA -0.485 55.659 56.048 0.160 0.000 1.342 104 H CB 1.176 31.018 29.762 0.133 0.000 1.470 104 H HN 0.421 nan 8.280 nan 0.000 0.546 105 I N 2.726 123.484 120.570 0.313 0.000 2.509 105 I HA 0.277 4.447 4.170 -0.001 0.000 0.293 105 I C -0.893 175.226 176.117 0.003 0.000 1.020 105 I CA -0.839 60.529 61.300 0.114 0.000 1.088 105 I CB 2.091 39.986 38.000 -0.175 0.000 1.267 105 I HN 0.244 nan 8.210 nan 0.000 0.430 106 V N 6.185 126.018 119.914 -0.135 0.000 2.531 106 V HA 0.428 4.548 4.120 -0.001 0.000 0.301 106 V C -0.707 175.056 176.094 -0.551 0.000 1.034 106 V CA -0.568 61.532 62.300 -0.333 0.000 0.865 106 V CB 1.798 33.318 31.823 -0.505 0.000 0.995 106 V HN 0.366 nan 8.190 nan 0.000 0.424 107 F N 3.014 122.587 119.950 -0.628 0.000 2.399 107 F HA 0.815 5.342 4.527 -0.000 0.000 0.334 107 F C 0.562 175.707 175.800 -1.092 0.000 1.097 107 F CA -0.266 57.193 58.000 -0.902 0.000 1.076 107 F CB 1.751 39.998 39.000 -1.256 0.000 1.162 107 F HN 0.582 nan 8.300 nan 0.000 0.495 108 A N 3.420 125.963 122.820 -0.462 0.000 2.520 108 A HA 0.683 5.002 4.320 -0.001 0.000 0.298 108 A C -1.169 176.255 177.584 -0.268 0.000 1.051 108 A CA -0.832 51.004 52.037 -0.335 0.000 0.690 108 A CB 1.073 20.035 19.000 -0.064 0.000 1.281 108 A HN 0.721 nan 8.150 nan 0.000 0.402 109 L N 1.320 122.289 121.223 -0.424 0.000 2.455 109 L HA 0.478 4.818 4.340 -0.001 0.000 0.272 109 L C 0.633 176.898 176.870 -1.008 0.000 1.174 109 L CA 0.234 54.614 54.840 -0.766 0.000 0.869 109 L CB 0.633 41.892 42.059 -1.335 0.000 1.130 109 L HN 0.905 nan 8.230 nan 0.000 0.474 110 A N 2.433 124.883 122.820 -0.617 0.000 2.587 110 A HA 0.968 5.288 4.320 -0.001 0.000 0.293 110 A C -0.336 177.269 177.584 0.035 0.000 1.087 110 A CA 0.113 51.957 52.037 -0.322 0.000 0.692 110 A CB 2.102 20.895 19.000 -0.346 0.000 1.291 110 A HN 0.834 nan 8.150 nan 0.000 0.407 111 G N -0.359 108.566 108.800 0.208 0.000 2.342 111 G HA2 0.454 4.414 3.960 -0.001 0.000 0.297 111 G HA3 0.454 4.414 3.960 -0.001 0.000 0.297 111 G C -1.967 173.036 174.900 0.171 0.000 1.313 111 G CA -0.425 44.822 45.100 0.245 0.000 0.830 111 G HN 0.759 nan 8.290 nan 0.000 0.506 112 D N 0.424 120.902 120.400 0.129 0.000 2.371 112 D HA 0.306 4.945 4.640 -0.001 0.000 0.256 112 D C -1.071 175.255 176.300 0.043 0.000 1.193 112 D CA -1.611 52.431 54.000 0.071 0.000 0.881 112 D CB 1.842 42.680 40.800 0.064 0.000 1.143 112 D HN -0.060 nan 8.370 nan 0.000 0.473 113 P HA -0.131 nan 4.420 nan 0.000 0.218 113 P C 1.085 178.366 177.300 -0.032 0.000 1.146 113 P CA 0.842 63.928 63.100 -0.023 0.000 0.813 113 P CB 0.332 32.024 31.700 -0.013 0.000 0.778 114 K N -1.837 118.556 120.400 -0.013 0.000 2.432 114 K HA 0.031 4.350 4.320 -0.001 0.000 0.196 114 K C 0.915 177.509 176.600 -0.012 0.000 1.038 114 K CA 0.348 56.624 56.287 -0.017 0.000 0.986 114 K CB -0.941 31.555 32.500 -0.007 0.000 0.782 114 K HN 0.166 nan 8.250 nan 0.000 0.485 115 N N -0.135 118.567 118.700 0.003 0.000 2.626 115 N HA 0.325 5.064 4.740 -0.001 0.000 0.249 115 N C 0.361 175.881 175.510 0.016 0.000 1.021 115 N CA 0.075 53.137 53.050 0.020 0.000 0.886 115 N CB 1.344 39.861 38.487 0.050 0.000 1.149 115 N HN 0.041 nan 8.380 nan 0.000 0.517 116 A N 2.434 125.246 122.820 -0.014 0.000 2.024 116 A HA -0.104 4.215 4.320 -0.001 0.000 0.220 116 A C 0.931 178.531 177.584 0.028 0.000 1.164 116 A CA 1.274 53.284 52.037 -0.045 0.000 0.643 116 A CB 0.012 18.976 19.000 -0.061 0.000 0.806 116 A HN 0.622 nan 8.150 nan 0.000 0.451 117 D N -0.277 120.173 120.400 0.084 0.000 2.342 117 D HA 0.075 4.715 4.640 -0.001 0.000 0.221 117 D C -0.411 176.010 176.300 0.201 0.000 1.101 117 D CA 0.138 54.232 54.000 0.156 0.000 0.837 117 D CB 0.111 40.998 40.800 0.145 0.000 0.938 117 D HN 0.383 nan 8.370 nan 0.000 0.508 118 D N 0.836 121.352 120.400 0.192 0.000 2.456 118 D HA 0.145 4.784 4.640 -0.001 0.000 0.219 118 D C -0.894 175.608 176.300 0.337 0.000 1.126 118 D CA -0.235 53.900 54.000 0.224 0.000 0.890 118 D CB 0.275 41.178 40.800 0.171 0.000 1.025 118 D HN -0.287 nan 8.370 nan 0.000 0.511 119 T N 2.442 117.208 114.554 0.354 0.000 2.965 119 T HA 0.503 4.853 4.350 -0.001 0.000 0.306 119 T C -0.822 174.043 174.700 0.275 0.000 0.991 119 T CA -0.737 61.596 62.100 0.388 0.000 1.001 119 T CB 1.174 70.375 68.868 0.555 0.000 0.984 119 T HN 0.201 nan 8.240 nan 0.000 0.446 120 S N 2.240 118.058 115.700 0.196 0.000 2.632 120 S HA 0.695 5.164 4.470 -0.001 0.000 0.289 120 S C -0.395 174.271 174.600 0.111 0.000 1.115 120 S CA -1.004 57.287 58.200 0.151 0.000 0.889 120 S CB 1.354 64.618 63.200 0.107 0.000 1.116 120 S HN 0.610 nan 8.310 nan 0.000 0.486 121 I N 2.229 122.830 120.570 0.052 0.000 2.352 121 I HA 0.302 4.472 4.170 -0.001 0.000 0.290 121 I C -1.047 175.016 176.117 -0.089 0.000 1.036 121 I CA -0.246 61.063 61.300 0.016 0.000 1.336 121 I CB 0.249 38.266 38.000 0.029 0.000 1.407 121 I HN 0.542 nan 8.210 nan 0.000 0.497 122 Y N 5.631 125.806 120.300 -0.209 0.000 2.496 122 Y HA 0.532 5.082 4.550 -0.000 0.000 0.331 122 Y C 0.170 175.804 175.900 -0.443 0.000 1.140 122 Y CA -0.859 57.025 58.100 -0.361 0.000 1.166 122 Y CB 1.720 39.874 38.460 -0.510 0.000 1.249 122 Y HN 0.443 nan 8.280 nan 0.000 0.479 123 M N 3.012 122.352 119.600 -0.433 0.000 2.181 123 M HA 0.484 4.964 4.480 -0.001 0.000 0.323 123 M C -2.069 173.935 176.300 -0.493 0.000 1.004 123 M CA -0.295 54.681 55.300 -0.539 0.000 0.941 123 M CB 0.578 32.867 32.600 -0.519 0.000 1.579 123 M HN 0.537 nan 8.290 nan 0.000 0.427 124 F N 4.386 124.259 119.950 -0.128 0.000 2.470 124 F HA 0.679 5.206 4.527 -0.001 0.000 0.329 124 F C -0.569 175.434 175.800 0.337 0.000 1.072 124 F CA -0.376 57.690 58.000 0.110 0.000 0.989 124 F CB 1.445 40.495 39.000 0.084 0.000 1.193 124 F HN 0.538 nan 8.300 nan 0.000 0.481 125 Y N -0.434 120.149 120.300 0.473 0.000 2.581 125 Y HA 0.659 5.209 4.550 -0.001 0.000 0.337 125 Y C -1.622 174.343 175.900 0.108 0.000 1.108 125 Y CA -1.476 56.808 58.100 0.306 0.000 1.033 125 Y CB 1.303 39.755 38.460 -0.013 0.000 1.318 125 Y HN 0.668 nan 8.280 nan 0.000 0.459 126 Q N 1.300 121.044 119.800 -0.093 0.000 2.421 126 Q HA 0.529 4.868 4.340 -0.001 0.000 0.280 126 Q C -1.657 174.327 176.000 -0.027 0.000 1.085 126 Q CA -1.359 54.235 55.803 -0.347 0.000 0.807 126 Q CB 2.844 30.929 28.738 -1.089 0.000 1.405 126 Q HN 0.673 nan 8.270 nan 0.000 0.419 127 K N 1.034 121.387 120.400 -0.078 0.000 2.451 127 K HA 0.155 4.474 4.320 -0.001 0.000 0.280 127 K C -0.530 175.867 176.600 -0.339 0.000 1.020 127 K CA -0.220 55.905 56.287 -0.269 0.000 1.008 127 K CB 0.791 33.144 32.500 -0.244 0.000 0.917 127 K HN 0.430 nan 8.250 nan 0.000 0.478 128 V N 3.166 122.815 119.914 -0.443 0.000 2.599 128 V HA 0.078 4.197 4.120 -0.001 0.000 0.300 128 V C 1.447 177.378 176.094 -0.271 0.000 1.034 128 V CA 1.722 63.718 62.300 -0.508 0.000 1.115 128 V CB 0.571 32.086 31.823 -0.514 0.000 0.934 128 V HN 1.166 nan 8.190 nan 0.000 0.485 129 G N 3.693 112.388 108.800 -0.174 0.000 2.284 129 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.216 129 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.216 129 G C 0.091 174.938 174.900 -0.089 0.000 1.009 129 G CA 0.015 45.055 45.100 -0.100 0.000 0.625 129 G HN 0.640 nan 8.290 nan 0.000 0.501 130 E N 0.536 120.654 120.200 -0.136 0.000 2.349 130 E HA 0.522 4.871 4.350 -0.001 0.000 0.265 130 E C 1.290 177.823 176.600 -0.112 0.000 1.064 130 E CA 0.409 56.726 56.400 -0.138 0.000 0.886 130 E CB 0.958 30.534 29.700 -0.207 0.000 1.036 130 E HN 0.440 nan 8.360 nan 0.000 0.413 131 T N -2.571 111.939 114.554 -0.072 0.000 3.010 131 T HA 0.034 4.384 4.350 -0.001 0.000 0.253 131 T C 0.920 175.643 174.700 0.039 0.000 0.939 131 T CA -0.348 61.751 62.100 -0.001 0.000 0.910 131 T CB 0.373 69.256 68.868 0.024 0.000 1.226 131 T HN 0.250 nan 8.240 nan 0.000 0.508 132 S N 1.027 116.732 115.700 0.008 0.000 2.562 132 S HA 0.301 4.771 4.470 -0.001 0.000 0.281 132 S C 1.387 176.065 174.600 0.131 0.000 1.333 132 S CA -0.559 57.674 58.200 0.054 0.000 1.052 132 S CB 0.151 63.363 63.200 0.020 0.000 0.884 132 S HN 0.422 nan 8.310 nan 0.000 0.506 133 I N 2.830 123.528 120.570 0.215 0.000 2.315 133 I HA -0.206 3.964 4.170 -0.001 0.000 0.251 133 I C 1.126 177.390 176.117 0.245 0.000 1.125 133 I CA 1.757 63.265 61.300 0.346 0.000 1.392 133 I CB -0.129 37.989 38.000 0.197 0.000 1.065 133 I HN 0.685 nan 8.210 nan 0.000 0.424 134 D N 0.154 120.617 120.400 0.105 0.000 2.350 134 D HA -0.128 4.511 4.640 -0.001 0.000 0.216 134 D C 2.333 178.639 176.300 0.010 0.000 0.968 134 D CA 1.330 55.359 54.000 0.049 0.000 0.894 134 D CB -0.055 40.755 40.800 0.017 0.000 0.909 134 D HN 0.511 nan 8.370 nan 0.000 0.520 135 S N -0.847 114.828 115.700 -0.042 0.000 2.489 135 S HA -0.120 4.350 4.470 -0.001 0.000 0.228 135 S C 0.616 175.066 174.600 -0.250 0.000 0.995 135 S CA -0.283 57.806 58.200 -0.185 0.000 0.934 135 S CB -0.514 62.502 63.200 -0.307 0.000 0.771 135 S HN 0.180 nan 8.310 nan 0.000 0.522 136 W N 3.423 124.708 121.300 -0.025 0.000 2.546 136 W HA 0.443 5.102 4.660 -0.001 0.000 0.323 136 W C 0.516 176.988 176.519 -0.079 0.000 1.272 136 W CA -0.902 56.428 57.345 -0.024 0.000 1.404 136 W CB 0.340 29.839 29.460 0.064 0.000 1.411 136 W HN 0.020 nan 8.180 nan 0.000 0.480 137 K N 2.329 122.663 120.400 -0.111 0.000 2.126 137 K HA 0.160 4.479 4.320 -0.001 0.000 0.257 137 K C 0.037 176.593 176.600 -0.074 0.000 1.007 137 K CA -0.817 55.307 56.287 -0.273 0.000 0.928 137 K CB 0.597 32.620 32.500 -0.795 0.000 1.013 137 K HN 0.164 nan 8.250 nan 0.000 0.473 138 N N 0.780 119.478 118.700 -0.004 0.000 2.476 138 N HA 0.208 4.948 4.740 -0.001 0.000 0.257 138 N C -0.486 175.016 175.510 -0.014 0.000 0.970 138 N CA -0.300 52.705 53.050 -0.076 0.000 0.938 138 N CB 1.539 40.009 38.487 -0.028 0.000 1.144 138 N HN 0.626 nan 8.380 nan 0.000 0.500 139 A N 2.279 125.096 122.820 -0.005 0.000 2.238 139 A HA 0.456 4.776 4.320 -0.001 0.000 0.208 139 A C 1.148 178.648 177.584 -0.139 0.000 1.177 139 A CA 0.662 52.685 52.037 -0.022 0.000 0.804 139 A CB -0.992 17.940 19.000 -0.113 0.000 0.823 139 A HN 1.022 nan 8.150 nan 0.000 0.482 140 G N -0.670 108.041 108.800 -0.148 0.000 2.681 140 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.220 140 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.220 140 G C -0.238 174.360 174.900 -0.503 0.000 1.353 140 G CA -0.349 44.647 45.100 -0.172 0.000 0.872 140 G HN 0.621 nan 8.290 nan 0.000 0.557 141 R N -0.727 119.296 120.500 -0.795 0.000 2.590 141 R HA 0.306 4.646 4.340 -0.001 0.000 0.274 141 R C 1.735 177.733 176.300 -0.503 0.000 1.061 141 R CA 0.131 55.724 56.100 -0.845 0.000 1.081 141 R CB 0.779 30.680 30.300 -0.664 0.000 0.984 141 R HN 0.396 nan 8.270 nan 0.000 0.448 142 V N 3.190 122.804 119.914 -0.501 0.000 2.358 142 V HA -0.158 3.961 4.120 -0.001 0.000 0.246 142 V C 0.547 176.205 176.094 -0.727 0.000 1.047 142 V CA 1.570 63.488 62.300 -0.635 0.000 1.035 142 V CB -0.249 31.061 31.823 -0.855 0.000 0.658 142 V HN 0.439 nan 8.190 nan 0.000 0.452 143 F N -0.116 119.666 119.950 -0.281 0.000 2.450 143 F HA 0.509 5.036 4.527 -0.000 0.000 0.332 143 F C 0.438 176.148 175.800 -0.150 0.000 1.093 143 F CA -1.272 56.593 58.000 -0.225 0.000 1.003 143 F CB 0.960 39.827 39.000 -0.221 0.000 1.151 143 F HN -0.171 nan 8.300 nan 0.000 0.474 144 K N 1.545 122.012 120.400 0.113 0.000 2.154 144 K HA 0.112 4.432 4.320 -0.001 0.000 0.264 144 K C 0.260 176.943 176.600 0.139 0.000 1.008 144 K CA -0.547 55.793 56.287 0.087 0.000 0.937 144 K CB 0.733 33.276 32.500 0.072 0.000 1.002 144 K HN 0.503 nan 8.250 nan 0.000 0.469 145 D N 0.674 121.146 120.400 0.121 0.000 2.158 145 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 145 D C 1.748 178.203 176.300 0.258 0.000 0.995 145 D CA 1.740 55.837 54.000 0.162 0.000 0.846 145 D CB -0.143 40.749 40.800 0.153 0.000 0.941 145 D HN 0.577 nan 8.370 nan 0.000 0.456 146 S N 0.069 115.913 115.700 0.241 0.000 2.481 146 S HA -0.102 4.368 4.470 -0.001 0.000 0.231 146 S C 1.416 176.194 174.600 0.298 0.000 0.996 146 S CA 0.540 58.931 58.200 0.319 0.000 0.942 146 S CB 0.045 63.347 63.200 0.171 0.000 0.768 146 S HN 0.021 nan 8.310 nan 0.000 0.520 147 D N 3.014 123.556 120.400 0.237 0.000 2.182 147 D HA -0.139 4.501 4.640 -0.001 0.000 0.201 147 D C 2.031 178.471 176.300 0.233 0.000 0.986 147 D CA 1.611 55.781 54.000 0.283 0.000 0.847 147 D CB -0.244 40.784 40.800 0.380 0.000 0.942 147 D HN 0.825 nan 8.370 nan 0.000 0.467 148 K N -0.106 120.312 120.400 0.030 0.000 2.217 148 K HA -0.081 4.239 4.320 -0.001 0.000 0.202 148 K C 1.844 178.197 176.600 -0.413 0.000 1.051 148 K CA 0.817 56.902 56.287 -0.338 0.000 0.952 148 K CB -0.392 31.817 32.500 -0.486 0.000 0.736 148 K HN 0.078 nan 8.250 nan 0.000 0.453 149 F N 2.523 122.455 119.950 -0.031 0.000 2.187 149 F HA -0.008 4.518 4.527 -0.001 0.000 0.295 149 F C 1.788 177.576 175.800 -0.020 0.000 1.091 149 F CA 0.918 58.899 58.000 -0.030 0.000 1.308 149 F CB -0.314 38.680 39.000 -0.010 0.000 1.030 149 F HN -0.023 nan 8.300 nan 0.000 0.487 150 D N 0.336 120.847 120.400 0.186 0.000 2.264 150 D HA -0.075 4.565 4.640 -0.001 0.000 0.208 150 D C 2.202 178.546 176.300 0.073 0.000 0.966 150 D CA 1.047 55.122 54.000 0.125 0.000 0.864 150 D CB -0.458 40.422 40.800 0.133 0.000 0.933 150 D HN 0.227 nan 8.370 nan 0.000 0.499 151 A N 0.869 123.700 122.820 0.019 0.000 2.178 151 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 151 A C 0.508 178.057 177.584 -0.059 0.000 1.157 151 A CA 0.331 52.338 52.037 -0.050 0.000 0.689 151 A CB -0.337 18.479 19.000 -0.307 0.000 0.787 151 A HN 0.141 nan 8.150 nan 0.000 0.465 152 N N 0.600 119.278 118.700 -0.037 0.000 2.696 152 N HA -0.137 4.602 4.740 -0.001 0.000 0.256 152 N C -0.861 174.612 175.510 -0.063 0.000 1.031 152 N CA 1.418 54.451 53.050 -0.027 0.000 0.730 152 N CB -1.051 37.435 38.487 -0.003 0.000 0.894 152 N HN 0.733 nan 8.380 nan 0.000 0.544 153 D N -0.793 119.540 120.400 -0.112 0.000 2.575 153 D HA 0.297 4.936 4.640 -0.001 0.000 0.250 153 D C 0.543 176.755 176.300 -0.147 0.000 1.279 153 D CA -0.385 53.528 54.000 -0.144 0.000 0.925 153 D CB 0.930 41.592 40.800 -0.230 0.000 1.261 153 D HN -0.013 nan 8.370 nan 0.000 0.567 154 S N 2.907 118.545 115.700 -0.103 0.000 2.370 154 S HA -0.124 4.346 4.470 -0.001 0.000 0.226 154 S C 2.065 176.593 174.600 -0.120 0.000 1.033 154 S CA 0.771 58.917 58.200 -0.089 0.000 1.011 154 S CB 0.094 63.257 63.200 -0.062 0.000 0.852 154 S HN 0.618 nan 8.310 nan 0.000 0.457 155 I N 1.170 121.658 120.570 -0.137 0.000 2.202 155 I HA -0.155 4.014 4.170 -0.001 0.000 0.242 155 I C 2.155 178.148 176.117 -0.207 0.000 1.091 155 I CA 1.051 62.256 61.300 -0.157 0.000 1.368 155 I CB -0.337 37.570 38.000 -0.155 0.000 1.058 155 I HN 0.212 nan 8.210 nan 0.000 0.410 156 L N 1.123 122.190 121.223 -0.260 0.000 2.127 156 L HA -0.226 4.114 4.340 -0.001 0.000 0.211 156 L C 2.545 179.180 176.870 -0.390 0.000 1.089 156 L CA 1.457 56.090 54.840 -0.346 0.000 0.757 156 L CB -0.485 41.278 42.059 -0.493 0.000 0.899 156 L HN 0.353 nan 8.230 nan 0.000 0.434 157 K N -1.516 118.664 120.400 -0.367 0.000 2.439 157 K HA -0.115 4.205 4.320 -0.001 0.000 0.197 157 K C 0.574 176.979 176.600 -0.326 0.000 1.041 157 K CA 1.134 57.126 56.287 -0.491 0.000 0.970 157 K CB -0.045 32.296 32.500 -0.265 0.000 0.773 157 K HN 0.192 nan 8.250 nan 0.000 0.479 158 D N 1.330 121.598 120.400 -0.220 0.000 2.363 158 D HA -0.032 4.608 4.640 -0.001 0.000 0.214 158 D C -0.115 176.091 176.300 -0.157 0.000 1.093 158 D CA 0.184 54.095 54.000 -0.147 0.000 0.837 158 D CB 0.274 41.000 40.800 -0.124 0.000 0.948 158 D HN 0.360 nan 8.370 nan 0.000 0.507 159 Q N 0.834 120.521 119.800 -0.188 0.000 2.337 159 Q HA 0.073 4.413 4.340 -0.001 0.000 0.270 159 Q C 0.935 176.899 176.000 -0.061 0.000 1.002 159 Q CA 0.533 56.256 55.803 -0.134 0.000 0.888 159 Q CB 0.815 29.477 28.738 -0.127 0.000 1.222 159 Q HN 0.126 nan 8.270 nan 0.000 0.400 160 T N -0.121 114.436 114.554 0.005 0.000 2.958 160 T HA 0.234 4.583 4.350 -0.001 0.000 0.256 160 T C 0.188 174.996 174.700 0.180 0.000 0.983 160 T CA -0.138 62.017 62.100 0.091 0.000 0.924 160 T CB 0.524 69.455 68.868 0.105 0.000 1.136 160 T HN 0.621 nan 8.240 nan 0.000 0.506 161 Q N 0.190 120.123 119.800 0.222 0.000 2.501 161 Q HA 0.536 4.876 4.340 -0.001 0.000 0.288 161 Q C -1.754 174.392 176.000 0.244 0.000 1.051 161 Q CA -0.825 55.132 55.803 0.257 0.000 0.788 161 Q CB 2.492 31.423 28.738 0.322 0.000 1.469 161 Q HN 0.332 nan 8.270 nan 0.000 0.416 162 E N 0.958 121.368 120.200 0.351 0.000 2.145 162 E HA 0.287 4.637 4.350 -0.001 0.000 0.262 162 E C -1.175 175.812 176.600 0.646 0.000 0.883 162 E CA -0.414 56.253 56.400 0.445 0.000 0.748 162 E CB 1.113 30.934 29.700 0.203 0.000 1.140 162 E HN 0.268 nan 8.360 nan 0.000 0.417 163 W N 0.967 122.481 121.300 0.357 0.000 2.492 163 W HA 0.343 5.003 4.660 0.000 0.000 0.373 163 W C 0.546 177.228 176.519 0.272 0.000 1.323 163 W CA -1.306 56.197 57.345 0.263 0.000 1.406 163 W CB 0.210 29.790 29.460 0.200 0.000 1.398 163 W HN 0.263 nan 8.180 nan 0.000 0.671 164 S N 0.037 115.957 115.700 0.367 0.000 2.608 164 S HA 0.688 5.157 4.470 -0.001 0.000 0.261 164 S C 0.347 174.776 174.600 -0.285 0.000 1.314 164 S CA 0.250 58.448 58.200 -0.002 0.000 0.992 164 S CB 0.993 64.196 63.200 0.005 0.000 0.935 164 S HN 0.690 nan 8.310 nan 0.000 0.564 165 G N 0.044 108.191 108.800 -1.089 0.000 2.795 165 G HA2 0.612 4.571 3.960 -0.001 0.000 0.127 165 G HA3 0.612 4.571 3.960 -0.001 0.000 0.127 165 G C -0.949 173.215 174.900 -1.227 0.000 1.203 165 G CA 0.069 44.727 45.100 -0.736 0.000 1.145 165 G HN 1.213 nan 8.290 nan 0.000 0.580 166 S N -1.539 113.695 115.700 -0.775 0.000 2.671 166 S HA 0.895 5.365 4.470 -0.001 0.000 0.277 166 S C -0.896 173.758 174.600 0.089 0.000 1.165 166 S CA 0.081 58.013 58.200 -0.448 0.000 0.822 166 S CB 1.622 64.756 63.200 -0.110 0.000 1.150 166 S HN 2.332 nan 8.310 nan 0.000 0.479 167 A N 0.345 123.361 122.820 0.327 0.000 2.488 167 A HA 0.823 5.143 4.320 -0.001 0.000 0.298 167 A C -0.563 177.169 177.584 0.248 0.000 1.044 167 A CA -0.535 51.646 52.037 0.240 0.000 0.693 167 A CB 1.662 20.775 19.000 0.189 0.000 1.272 167 A HN 0.998 nan 8.150 nan 0.000 0.402 168 T N 0.928 115.558 114.554 0.126 0.000 2.908 168 T HA 0.632 4.981 4.350 -0.001 0.000 0.290 168 T C -1.545 173.277 174.700 0.202 0.000 1.034 168 T CA -0.292 61.891 62.100 0.138 0.000 1.010 168 T CB 0.614 69.406 68.868 -0.126 0.000 1.068 168 T HN 0.732 nan 8.240 nan 0.000 0.481 169 F N 4.684 124.701 119.950 0.111 0.000 2.361 169 F HA 0.453 4.979 4.527 -0.001 0.000 0.364 169 F C 0.829 176.711 175.800 0.137 0.000 1.120 169 F CA -1.129 56.957 58.000 0.143 0.000 1.102 169 F CB 0.452 39.576 39.000 0.206 0.000 1.183 169 F HN 0.646 nan 8.300 nan 0.000 0.476 170 T N 1.041 115.563 114.554 -0.054 0.000 2.766 170 T HA 0.174 4.524 4.350 -0.001 0.000 0.295 170 T C 1.386 175.958 174.700 -0.212 0.000 1.024 170 T CA 0.011 62.080 62.100 -0.052 0.000 1.018 170 T CB 1.009 69.903 68.868 0.043 0.000 1.002 170 T HN 0.637 nan 8.240 nan 0.000 0.532 171 S N 0.034 115.691 115.700 -0.073 0.000 2.447 171 S HA -0.126 4.344 4.470 -0.001 0.000 0.233 171 S C 1.221 175.755 174.600 -0.111 0.000 1.006 171 S CA 0.902 59.050 58.200 -0.088 0.000 0.957 171 S CB -0.592 62.604 63.200 -0.007 0.000 0.773 171 S HN 0.917 nan 8.310 nan 0.000 0.507 172 D N 0.388 120.739 120.400 -0.081 0.000 2.358 172 D HA 0.239 4.879 4.640 -0.001 0.000 0.224 172 D C 1.142 177.403 176.300 -0.064 0.000 1.123 172 D CA 0.339 54.307 54.000 -0.052 0.000 0.833 172 D CB -0.522 40.280 40.800 0.002 0.000 0.946 172 D HN 0.571 nan 8.370 nan 0.000 0.505 173 G N 0.723 109.392 108.800 -0.218 0.000 2.160 173 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.244 173 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.244 173 G C -0.082 174.957 174.900 0.231 0.000 1.022 173 G CA -0.125 44.862 45.100 -0.188 0.000 0.741 173 G HN 0.321 nan 8.290 nan 0.000 0.508 174 K N -0.230 120.261 120.400 0.152 0.000 2.156 174 K HA 0.679 4.998 4.320 -0.001 0.000 0.250 174 K C 0.406 177.200 176.600 0.323 0.000 0.955 174 K CA -1.163 55.275 56.287 0.252 0.000 0.855 174 K CB 1.649 34.212 32.500 0.105 0.000 1.101 174 K HN 0.206 nan 8.250 nan 0.000 0.434 175 I N 2.330 123.018 120.570 0.197 0.000 2.297 175 I HA 0.178 4.348 4.170 -0.001 0.000 0.291 175 I C 0.260 176.323 176.117 -0.091 0.000 1.033 175 I CA -0.682 60.672 61.300 0.090 0.000 1.253 175 I CB 0.658 38.627 38.000 -0.052 0.000 1.396 175 I HN 0.208 nan 8.210 nan 0.000 0.476 176 R N 6.876 127.274 120.500 -0.170 0.000 2.272 176 R HA 0.447 4.786 4.340 -0.001 0.000 0.323 176 R C -1.466 174.489 176.300 -0.575 0.000 1.002 176 R CA -0.648 55.173 56.100 -0.465 0.000 0.900 176 R CB 0.581 30.494 30.300 -0.645 0.000 1.151 176 R HN 0.518 nan 8.270 nan 0.000 0.507 177 L N 4.885 125.748 121.223 -0.600 0.000 2.350 177 L HA 0.596 4.936 4.340 -0.001 0.000 0.275 177 L C -1.360 175.089 176.870 -0.702 0.000 1.099 177 L CA 0.143 54.671 54.840 -0.520 0.000 0.808 177 L CB 0.500 42.292 42.059 -0.444 0.000 1.149 177 L HN 0.580 nan 8.230 nan 0.000 0.442 178 F N 5.305 125.241 119.950 -0.024 0.000 2.540 178 F HA 0.603 5.129 4.527 -0.001 0.000 0.317 178 F C -0.476 175.374 175.800 0.084 0.000 1.104 178 F CA -0.430 57.590 58.000 0.033 0.000 0.913 178 F CB 1.431 40.428 39.000 -0.006 0.000 1.170 178 F HN 0.553 nan 8.300 nan 0.000 0.450 179 Y N -1.326 119.047 120.300 0.123 0.000 2.764 179 Y HA 0.733 5.283 4.550 -0.000 0.000 0.331 179 Y C -1.483 174.479 175.900 0.104 0.000 1.280 179 Y CA -1.320 56.823 58.100 0.073 0.000 1.065 179 Y CB 1.191 39.753 38.460 0.170 0.000 1.319 179 Y HN 0.341 nan 8.280 nan 0.000 0.453 180 T N 2.529 117.095 114.554 0.020 0.000 2.743 180 T HA 0.192 4.542 4.350 -0.001 0.000 0.292 180 T C -1.267 173.386 174.700 -0.079 0.000 0.972 180 T CA -0.385 61.685 62.100 -0.051 0.000 0.967 180 T CB 0.435 69.435 68.868 0.220 0.000 0.926 180 T HN 0.607 nan 8.240 nan 0.000 0.459 181 D N 3.056 123.269 120.400 -0.312 0.000 2.336 181 D HA 0.131 4.770 4.640 -0.001 0.000 0.249 181 D C -0.856 175.372 176.300 -0.121 0.000 1.213 181 D CA -0.617 53.287 54.000 -0.161 0.000 0.870 181 D CB 0.105 40.744 40.800 -0.268 0.000 1.076 181 D HN 0.330 nan 8.370 nan 0.000 0.483 182 F N 3.220 122.989 119.950 -0.302 0.000 2.420 182 F HA 0.387 4.914 4.527 0.000 0.000 0.342 182 F C -0.363 175.265 175.800 -0.286 0.000 1.113 182 F CA -0.704 57.011 58.000 -0.475 0.000 1.059 182 F CB 1.572 39.914 39.000 -1.097 0.000 1.128 182 F HN 0.192 nan 8.300 nan 0.000 0.475 183 S N 4.216 119.382 115.700 -0.890 0.000 2.594 183 S HA 0.404 4.873 4.470 -0.001 0.000 0.322 183 S C 0.888 175.010 174.600 -0.796 0.000 1.085 183 S CA -0.086 57.743 58.200 -0.619 0.000 1.116 183 S CB 0.649 63.636 63.200 -0.355 0.000 0.979 183 S HN 1.012 nan 8.310 nan 0.000 0.465 184 G N 3.268 111.759 108.800 -0.515 0.000 2.484 184 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.218 184 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.218 184 G C 1.425 176.222 174.900 -0.172 0.000 1.130 184 G CA 0.823 45.795 45.100 -0.214 0.000 0.784 184 G HN 0.795 nan 8.290 nan 0.000 0.543 185 K N -0.426 119.866 120.400 -0.180 0.000 2.296 185 K HA 0.147 4.467 4.320 -0.001 0.000 0.200 185 K C 1.483 177.948 176.600 -0.225 0.000 1.048 185 K CA 1.423 57.608 56.287 -0.170 0.000 0.966 185 K CB -0.945 31.491 32.500 -0.107 0.000 0.754 185 K HN 0.821 nan 8.250 nan 0.000 0.466 186 H N -1.732 117.219 119.070 -0.199 0.000 2.412 186 H HA 0.534 5.090 4.556 -0.001 0.000 0.239 186 H C -0.080 175.272 175.328 0.040 0.000 1.388 186 H CA -0.502 55.502 56.048 -0.074 0.000 1.148 186 H CB -1.082 28.651 29.762 -0.047 0.000 1.637 186 H HN 0.463 nan 8.280 nan 0.000 0.542 187 Y N -0.638 119.669 120.300 0.012 0.000 3.589 187 Y HA -0.226 4.324 4.550 -0.001 0.000 0.218 187 Y C 1.802 177.788 175.900 0.144 0.000 1.234 187 Y CA 1.391 59.576 58.100 0.143 0.000 1.576 187 Y CB -1.782 36.721 38.460 0.072 0.000 1.487 187 Y HN 1.373 nan 8.280 nan 0.000 0.616 188 G N 0.144 108.942 108.800 -0.003 0.000 2.225 188 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.264 188 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.264 188 G C 0.228 174.973 174.900 -0.258 0.000 1.060 188 G CA 0.180 45.125 45.100 -0.259 0.000 0.833 188 G HN 0.640 nan 8.290 nan 0.000 0.498 189 K N 0.005 120.239 120.400 -0.278 0.000 2.484 189 K HA 0.265 4.585 4.320 -0.001 0.000 0.280 189 K C 0.388 176.863 176.600 -0.208 0.000 1.013 189 K CA 0.496 56.682 56.287 -0.169 0.000 1.029 189 K CB 0.155 32.553 32.500 -0.170 0.000 0.902 189 K HN 0.478 nan 8.250 nan 0.000 0.481 190 Q N 2.097 121.875 119.800 -0.037 0.000 2.330 190 Q HA 0.304 4.643 4.340 -0.001 0.000 0.269 190 Q C -1.397 174.547 176.000 -0.092 0.000 1.022 190 Q CA -0.635 55.134 55.803 -0.056 0.000 0.796 190 Q CB 2.560 31.314 28.738 0.026 0.000 1.271 190 Q HN 0.491 nan 8.270 nan 0.000 0.450 191 T N 2.557 117.023 114.554 -0.146 0.000 2.879 191 T HA 0.409 4.758 4.350 -0.001 0.000 0.290 191 T C -0.354 174.225 174.700 -0.203 0.000 0.993 191 T CA -0.725 61.266 62.100 -0.183 0.000 0.975 191 T CB 0.605 69.358 68.868 -0.191 0.000 0.981 191 T HN 0.375 nan 8.240 nan 0.000 0.439 192 L N 3.491 124.608 121.223 -0.177 0.000 2.462 192 L HA 0.375 4.714 4.340 -0.001 0.000 0.272 192 L C 0.451 177.251 176.870 -0.116 0.000 1.166 192 L CA 0.127 54.880 54.840 -0.146 0.000 0.880 192 L CB -0.107 41.865 42.059 -0.145 0.000 1.142 192 L HN 0.632 nan 8.230 nan 0.000 0.473 193 T N 1.059 115.517 114.554 -0.160 0.000 2.909 193 T HA 0.455 4.805 4.350 -0.001 0.000 0.299 193 T C -0.368 174.345 174.700 0.022 0.000 1.073 193 T CA -0.513 61.488 62.100 -0.166 0.000 0.999 193 T CB 2.400 70.945 68.868 -0.539 0.000 1.098 193 T HN 0.614 nan 8.240 nan 0.000 0.477 194 T N 0.637 115.251 114.554 0.101 0.000 2.906 194 T HA 0.829 5.178 4.350 -0.001 0.000 0.295 194 T C -1.665 173.104 174.700 0.115 0.000 1.061 194 T CA -0.403 61.688 62.100 -0.016 0.000 1.000 194 T CB 1.252 70.024 68.868 -0.160 0.000 1.103 194 T HN 0.981 nan 8.240 nan 0.000 0.486 195 A N 2.665 125.447 122.820 -0.065 0.000 2.594 195 A HA 0.695 5.015 4.320 -0.001 0.000 0.295 195 A C -1.060 176.388 177.584 -0.227 0.000 1.071 195 A CA -0.722 51.289 52.037 -0.043 0.000 0.685 195 A CB 1.799 20.786 19.000 -0.021 0.000 1.285 195 A HN 0.794 nan 8.150 nan 0.000 0.405 196 Q N 1.147 120.850 119.800 -0.162 0.000 2.274 196 Q HA 0.562 4.902 4.340 -0.001 0.000 0.256 196 Q C -1.302 174.591 176.000 -0.179 0.000 0.927 196 Q CA -0.419 55.281 55.803 -0.172 0.000 0.939 196 Q CB 1.059 29.744 28.738 -0.089 0.000 1.201 196 Q HN 0.577 nan 8.270 nan 0.000 0.426 197 V N 4.879 124.669 119.914 -0.206 0.000 2.350 197 V HA 0.244 4.363 4.120 -0.001 0.000 0.276 197 V C -0.313 175.686 176.094 -0.157 0.000 1.028 197 V CA -0.977 61.186 62.300 -0.228 0.000 0.860 197 V CB 1.069 32.743 31.823 -0.249 0.000 0.990 197 V HN 0.747 nan 8.190 nan 0.000 0.453 198 N N 4.033 122.651 118.700 -0.137 0.000 2.408 198 N HA 0.430 5.170 4.740 -0.001 0.000 0.257 198 N C -0.703 174.735 175.510 -0.121 0.000 1.064 198 N CA -0.079 52.918 53.050 -0.088 0.000 0.952 198 N CB 1.894 40.346 38.487 -0.059 0.000 1.093 198 N HN 0.444 nan 8.380 nan 0.000 0.490 199 V N 1.470 121.323 119.914 -0.102 0.000 2.482 199 V HA 0.255 4.374 4.120 -0.001 0.000 0.295 199 V C 0.073 176.128 176.094 -0.065 0.000 1.026 199 V CA -0.809 61.400 62.300 -0.151 0.000 0.856 199 V CB 1.747 33.379 31.823 -0.318 0.000 1.001 199 V HN 0.519 nan 8.190 nan 0.000 0.424 200 S N 3.467 119.100 115.700 -0.111 0.000 2.545 200 S HA 0.711 5.180 4.470 -0.001 0.000 0.275 200 S C 0.282 174.789 174.600 -0.155 0.000 1.299 200 S CA -0.210 57.921 58.200 -0.115 0.000 1.048 200 S CB 1.322 64.464 63.200 -0.097 0.000 0.938 200 S HN 1.059 nan 8.310 nan 0.000 0.496 201 A N 2.753 125.470 122.820 -0.170 0.000 2.342 201 A HA 0.784 5.104 4.320 -0.001 0.000 0.323 201 A C 0.077 177.635 177.584 -0.043 0.000 1.125 201 A CA -0.706 51.250 52.037 -0.135 0.000 0.785 201 A CB 0.988 19.883 19.000 -0.175 0.000 1.221 201 A HN 0.829 nan 8.150 nan 0.000 0.463 202 S N 0.720 116.432 115.700 0.020 0.000 2.745 202 S HA 0.522 4.991 4.470 -0.001 0.000 0.306 202 S C -0.175 174.517 174.600 0.154 0.000 1.137 202 S CA -0.520 57.718 58.200 0.062 0.000 0.900 202 S CB 1.031 64.247 63.200 0.027 0.000 1.176 202 S HN 0.439 nan 8.310 nan 0.000 0.520 203 D N 1.206 121.669 120.400 0.104 0.000 2.265 203 D HA -0.032 4.608 4.640 -0.001 0.000 0.208 203 D C 1.827 178.218 176.300 0.151 0.000 0.977 203 D CA 1.876 55.934 54.000 0.097 0.000 0.871 203 D CB -0.172 40.654 40.800 0.044 0.000 0.925 203 D HN 0.592 nan 8.370 nan 0.000 0.485 204 S N -1.824 113.975 115.700 0.165 0.000 2.564 204 S HA 0.179 4.649 4.470 -0.001 0.000 0.231 204 S C 0.824 175.562 174.600 0.231 0.000 1.067 204 S CA -0.068 58.232 58.200 0.167 0.000 0.908 204 S CB 0.527 63.782 63.200 0.090 0.000 0.809 204 S HN 0.152 nan 8.310 nan 0.000 0.491 205 S N 0.361 116.156 115.700 0.157 0.000 2.607 205 S HA 0.746 5.216 4.470 -0.001 0.000 0.273 205 S C -1.319 173.082 174.600 -0.332 0.000 1.148 205 S CA -1.027 57.203 58.200 0.050 0.000 0.833 205 S CB 1.130 64.370 63.200 0.067 0.000 1.130 205 S HN 0.290 nan 8.310 nan 0.000 0.470 206 L N 1.694 122.431 121.223 -0.811 0.000 2.334 206 L HA 0.637 4.976 4.340 -0.001 0.000 0.273 206 L C -0.433 176.109 176.870 -0.547 0.000 1.013 206 L CA -0.809 53.501 54.840 -0.883 0.000 0.816 206 L CB 1.592 42.787 42.059 -1.440 0.000 1.278 206 L HN 0.713 nan 8.230 nan 0.000 0.431 207 N N 3.200 121.684 118.700 -0.361 0.000 2.430 207 N HA 0.432 5.171 4.740 -0.001 0.000 0.290 207 N C -1.024 174.353 175.510 -0.221 0.000 1.063 207 N CA -0.469 52.440 53.050 -0.236 0.000 0.883 207 N CB 2.795 41.191 38.487 -0.153 0.000 1.465 207 N HN 0.431 nan 8.380 nan 0.000 0.493 208 I N 2.239 122.678 120.570 -0.218 0.000 2.436 208 I HA 0.042 4.211 4.170 -0.001 0.000 0.289 208 I C 1.150 177.174 176.117 -0.156 0.000 1.083 208 I CA 0.066 61.242 61.300 -0.208 0.000 1.372 208 I CB 0.227 38.082 38.000 -0.242 0.000 1.408 208 I HN 0.457 nan 8.210 nan 0.000 0.516 209 N N 3.833 122.453 118.700 -0.133 0.000 2.405 209 N HA 0.247 4.987 4.740 -0.001 0.000 0.175 209 N C 0.629 176.087 175.510 -0.087 0.000 1.051 209 N CA 0.200 53.193 53.050 -0.095 0.000 0.899 209 N CB 0.437 38.880 38.487 -0.073 0.000 1.000 209 N HN 0.827 nan 8.380 nan 0.000 0.451 210 G N -0.352 108.379 108.800 -0.115 0.000 2.352 210 G HA2 0.261 4.221 3.960 -0.001 0.000 0.283 210 G HA3 0.261 4.221 3.960 -0.001 0.000 0.283 210 G C -1.802 173.018 174.900 -0.134 0.000 1.308 210 G CA -0.404 44.633 45.100 -0.105 0.000 0.892 210 G HN 0.255 nan 8.290 nan 0.000 0.504 211 V N -2.346 117.510 119.914 -0.096 0.000 3.141 211 V HA 1.039 5.158 4.120 -0.001 0.000 0.312 211 V C -0.477 175.615 176.094 -0.004 0.000 1.157 211 V CA 0.157 62.395 62.300 -0.104 0.000 1.041 211 V CB 1.668 33.381 31.823 -0.183 0.000 1.071 211 V HN 1.653 nan 8.190 nan 0.000 0.441 212 E N -0.148 120.059 120.200 0.011 0.000 2.454 212 E HA 0.430 4.780 4.350 -0.001 0.000 0.279 212 E C -0.992 175.661 176.600 0.088 0.000 1.029 212 E CA -0.467 55.973 56.400 0.067 0.000 0.831 212 E CB 1.492 31.218 29.700 0.043 0.000 1.405 212 E HN 0.811 nan 8.360 nan 0.000 0.463 213 D N -0.366 120.100 120.400 0.110 0.000 2.689 213 D HA -0.232 4.407 4.640 -0.001 0.000 0.237 213 D C -1.622 174.783 176.300 0.175 0.000 1.148 213 D CA 0.771 54.840 54.000 0.116 0.000 0.656 213 D CB -1.087 39.764 40.800 0.085 0.000 1.050 213 D HN 0.432 nan 8.370 nan 0.000 0.426 214 Y N 1.740 122.065 120.300 0.043 0.000 2.434 214 Y HA 0.442 4.992 4.550 -0.000 0.000 0.341 214 Y C -0.132 175.780 175.900 0.021 0.000 0.965 214 Y CA -0.951 57.183 58.100 0.057 0.000 1.205 214 Y CB 0.164 38.679 38.460 0.092 0.000 1.121 214 Y HN 0.171 nan 8.280 nan 0.000 0.507 215 K N 2.818 123.295 120.400 0.128 0.000 2.557 215 K HA 0.495 4.815 4.320 -0.001 0.000 0.261 215 K C -1.240 175.344 176.600 -0.027 0.000 0.932 215 K CA -0.794 55.479 56.287 -0.023 0.000 0.829 215 K CB 1.064 33.584 32.500 0.033 0.000 1.358 215 K HN 0.355 nan 8.250 nan 0.000 0.430 216 S N 2.246 117.891 115.700 -0.092 0.000 2.549 216 S HA 0.148 4.617 4.470 -0.001 0.000 0.286 216 S C 0.989 175.591 174.600 0.003 0.000 1.314 216 S CA -0.314 57.841 58.200 -0.076 0.000 1.062 216 S CB 0.132 63.268 63.200 -0.107 0.000 0.865 216 S HN 0.565 nan 8.310 nan 0.000 0.498 217 I N 0.636 121.228 120.570 0.038 0.000 3.718 217 I HA 0.351 4.521 4.170 -0.001 0.000 0.297 217 I C -0.320 175.904 176.117 0.178 0.000 1.220 217 I CA 0.478 61.842 61.300 0.107 0.000 1.381 217 I CB 0.435 38.521 38.000 0.143 0.000 1.238 217 I HN 0.471 nan 8.210 nan 0.000 0.448 218 F N 2.205 122.094 119.950 -0.101 0.000 2.639 218 F HA 0.231 4.757 4.527 -0.001 0.000 0.326 218 F C -1.172 174.542 175.800 -0.144 0.000 1.150 218 F CA -1.470 56.454 58.000 -0.126 0.000 1.057 218 F CB 1.221 40.097 39.000 -0.207 0.000 1.300 218 F HN 0.043 nan 8.300 nan 0.000 0.486 219 D N 3.144 123.145 120.400 -0.665 0.000 2.571 219 D HA 0.460 5.100 4.640 -0.001 0.000 0.239 219 D C 0.559 176.455 176.300 -0.673 0.000 1.267 219 D CA 0.452 54.132 54.000 -0.533 0.000 0.823 219 D CB 0.341 40.976 40.800 -0.274 0.000 1.056 219 D HN 1.042 nan 8.370 nan 0.000 0.494 220 G N 1.517 109.440 108.800 -1.462 0.000 2.699 220 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.686 220 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.686 220 G C -0.208 174.458 174.900 -0.390 0.000 1.301 220 G CA -0.023 44.590 45.100 -0.811 0.000 0.816 220 G HN 0.288 nan 8.290 nan 0.000 0.595 221 D N -0.947 119.483 120.400 0.049 0.000 2.525 221 D HA 0.411 5.051 4.640 -0.001 0.000 0.231 221 D C 1.724 178.055 176.300 0.053 0.000 1.216 221 D CA 1.361 55.429 54.000 0.113 0.000 0.813 221 D CB 0.028 40.996 40.800 0.279 0.000 1.108 221 D HN 2.232 nan 8.370 nan 0.000 0.524 222 G N 1.580 110.399 108.800 0.031 0.000 2.458 222 G HA2 -0.441 3.518 3.960 -0.001 0.000 0.237 222 G HA3 -0.441 3.518 3.960 -0.001 0.000 0.237 222 G C 1.292 176.135 174.900 -0.095 0.000 1.113 222 G CA 0.675 45.750 45.100 -0.041 0.000 0.655 222 G HN 0.442 nan 8.290 nan 0.000 0.513 223 K N -0.489 119.877 120.400 -0.056 0.000 2.202 223 K HA 0.242 4.562 4.320 -0.001 0.000 0.201 223 K C 2.444 178.967 176.600 -0.128 0.000 1.051 223 K CA 1.463 57.694 56.287 -0.092 0.000 0.977 223 K CB 0.069 32.539 32.500 -0.050 0.000 0.792 223 K HN 0.396 nan 8.250 nan 0.000 0.469 224 T N -0.841 113.629 114.554 -0.139 0.000 3.056 224 T HA 0.133 4.482 4.350 -0.001 0.000 0.241 224 T C -0.467 173.852 174.700 -0.636 0.000 1.006 224 T CA 0.498 62.355 62.100 -0.404 0.000 1.115 224 T CB 0.150 68.757 68.868 -0.434 0.000 0.939 224 T HN -0.069 nan 8.240 nan 0.000 0.462 225 Y N 1.251 121.665 120.300 0.191 0.000 2.406 225 Y HA 0.495 5.044 4.550 -0.001 0.000 0.340 225 Y C 0.038 176.037 175.900 0.165 0.000 0.975 225 Y CA -1.783 56.453 58.100 0.227 0.000 1.056 225 Y CB 1.221 39.923 38.460 0.404 0.000 1.210 225 Y HN -0.050 nan 8.280 nan 0.000 0.448 226 Q N 2.935 122.937 119.800 0.337 0.000 2.315 226 Q HA 0.063 4.403 4.340 -0.001 0.000 0.289 226 Q C -0.502 175.687 176.000 0.316 0.000 1.044 226 Q CA 0.086 56.078 55.803 0.315 0.000 0.920 226 Q CB 0.557 29.553 28.738 0.429 0.000 1.214 226 Q HN 0.873 nan 8.270 nan 0.000 0.392 227 N N 0.811 119.604 118.700 0.155 0.000 2.563 227 N HA 0.107 4.847 4.740 -0.001 0.000 0.288 227 N C 0.098 175.468 175.510 -0.235 0.000 1.246 227 N CA -0.705 52.360 53.050 0.026 0.000 0.946 227 N CB 0.523 38.975 38.487 -0.059 0.000 1.213 227 N HN 0.308 nan 8.380 nan 0.000 0.578 228 V N -0.462 119.256 119.914 -0.327 0.000 2.548 228 V HA -0.167 3.953 4.120 -0.001 0.000 0.249 228 V C 2.248 178.236 176.094 -0.176 0.000 1.055 228 V CA 1.891 63.935 62.300 -0.426 0.000 1.065 228 V CB -0.791 30.888 31.823 -0.241 0.000 0.681 228 V HN 0.781 nan 8.190 nan 0.000 0.462 229 Q N 0.278 120.004 119.800 -0.124 0.000 2.096 229 Q HA -0.277 4.063 4.340 -0.001 0.000 0.204 229 Q C 2.129 178.086 176.000 -0.073 0.000 0.982 229 Q CA 2.266 58.011 55.803 -0.097 0.000 0.850 229 Q CB -0.446 28.245 28.738 -0.078 0.000 0.901 229 Q HN 0.751 nan 8.270 nan 0.000 0.422 230 Q N -1.417 118.365 119.800 -0.030 0.000 2.170 230 Q HA -0.123 4.216 4.340 -0.001 0.000 0.203 230 Q C 1.677 177.738 176.000 0.102 0.000 0.976 230 Q CA 1.184 57.020 55.803 0.054 0.000 0.858 230 Q CB -0.206 28.607 28.738 0.126 0.000 0.907 230 Q HN 0.417 nan 8.270 nan 0.000 0.433 231 F N 0.930 120.800 119.950 -0.133 0.000 2.146 231 F HA -0.132 4.395 4.527 -0.001 0.000 0.298 231 F C 1.722 177.418 175.800 -0.173 0.000 1.096 231 F CA 1.096 59.008 58.000 -0.147 0.000 1.275 231 F CB -0.151 38.687 39.000 -0.270 0.000 1.008 231 F HN -0.046 nan 8.300 nan 0.000 0.480 232 I N 0.179 120.572 120.570 -0.295 0.000 2.286 232 I HA -0.284 3.885 4.170 -0.001 0.000 0.248 232 I C 1.945 177.871 176.117 -0.317 0.000 1.115 232 I CA 1.330 62.359 61.300 -0.453 0.000 1.392 232 I CB -0.638 37.110 38.000 -0.421 0.000 1.065 232 I HN 0.049 nan 8.210 nan 0.000 0.418 233 D N 0.900 121.192 120.400 -0.179 0.000 2.158 233 D HA -0.179 4.461 4.640 -0.001 0.000 0.197 233 D C 2.039 178.275 176.300 -0.106 0.000 0.995 233 D CA 1.125 55.060 54.000 -0.109 0.000 0.846 233 D CB -0.200 40.579 40.800 -0.035 0.000 0.941 233 D HN 0.381 nan 8.370 nan 0.000 0.456 234 E N -0.511 119.614 120.200 -0.125 0.000 2.358 234 E HA 0.061 4.411 4.350 -0.001 0.000 0.195 234 E C 1.383 177.888 176.600 -0.158 0.000 1.010 234 E CA 0.812 57.149 56.400 -0.105 0.000 0.856 234 E CB 0.352 30.013 29.700 -0.066 0.000 0.795 234 E HN 0.357 nan 8.360 nan 0.000 0.504 235 G N 2.135 110.780 108.800 -0.258 0.000 2.141 235 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.164 235 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.164 235 G C 0.379 175.060 174.900 -0.365 0.000 1.009 235 G CA 0.879 45.832 45.100 -0.246 0.000 0.677 235 G HN 0.413 nan 8.290 nan 0.000 0.508 236 N N -1.622 116.638 118.700 -0.733 0.000 1.099 236 N HA -0.466 4.273 4.740 -0.001 0.000 0.125 236 N C 1.146 176.228 175.510 -0.712 0.000 0.649 236 N CA 2.416 54.651 53.050 -1.357 0.000 0.865 236 N CB -0.962 36.969 38.487 -0.927 0.000 1.240 236 N HN 0.505 nan 8.380 nan 0.000 0.580 237 Y N -0.499 119.749 120.300 -0.087 0.000 2.242 237 Y HA -0.043 4.506 4.550 -0.000 0.000 0.291 237 Y C 2.818 178.786 175.900 0.113 0.000 1.137 237 Y CA 1.642 59.866 58.100 0.206 0.000 1.181 237 Y CB -0.483 38.136 38.460 0.265 0.000 0.989 237 Y HN 0.623 nan 8.280 nan 0.000 0.527 238 S N -0.970 114.842 115.700 0.187 0.000 2.607 238 S HA -0.096 4.374 4.470 -0.001 0.000 0.224 238 S C 1.852 176.493 174.600 0.067 0.000 0.969 238 S CA 0.541 58.813 58.200 0.120 0.000 0.927 238 S CB -0.714 62.540 63.200 0.090 0.000 0.772 238 S HN 0.460 nan 8.310 nan 0.000 0.533 239 S N 0.772 116.490 115.700 0.030 0.000 2.461 239 S HA 0.349 4.819 4.470 -0.001 0.000 0.228 239 S C 1.829 176.471 174.600 0.071 0.000 1.005 239 S CA 0.721 58.933 58.200 0.020 0.000 0.942 239 S CB -0.798 62.378 63.200 -0.041 0.000 0.776 239 S HN 1.380 nan 8.310 nan 0.000 0.514 240 G N 0.772 109.646 108.800 0.124 0.000 2.195 240 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.246 240 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.246 240 G C -0.154 174.850 174.900 0.174 0.000 0.984 240 G CA 0.182 45.368 45.100 0.143 0.000 0.633 240 G HN 0.670 nan 8.290 nan 0.000 0.525 241 D N 0.404 120.930 120.400 0.210 0.000 2.357 241 D HA 0.467 5.106 4.640 -0.001 0.000 0.242 241 D C 0.128 176.641 176.300 0.356 0.000 1.153 241 D CA -0.100 54.060 54.000 0.267 0.000 0.918 241 D CB 0.571 41.562 40.800 0.317 0.000 1.181 241 D HN 0.179 nan 8.370 nan 0.000 0.435 242 N N 1.275 120.090 118.700 0.191 0.000 2.609 242 N HA 0.089 4.829 4.740 -0.001 0.000 0.268 242 N C -1.782 173.684 175.510 -0.074 0.000 1.106 242 N CA -0.508 52.583 53.050 0.068 0.000 0.823 242 N CB 0.250 38.805 38.487 0.112 0.000 1.263 242 N HN 0.428 nan 8.380 nan 0.000 0.533 243 H N 1.601 120.348 119.070 -0.539 0.000 2.580 243 H HA 0.538 5.094 4.556 -0.000 0.000 0.322 243 H C -0.358 174.855 175.328 -0.192 0.000 1.082 243 H CA 0.121 55.897 56.048 -0.453 0.000 1.383 243 H CB 0.678 29.908 29.762 -0.887 0.000 1.450 243 H HN 0.482 nan 8.280 nan 0.000 0.505 244 T N 3.342 117.495 114.554 -0.669 0.000 2.909 244 T HA 0.494 4.843 4.350 -0.001 0.000 0.299 244 T C -1.293 173.159 174.700 -0.414 0.000 1.073 244 T CA -1.048 60.836 62.100 -0.361 0.000 0.999 244 T CB 1.482 70.318 68.868 -0.054 0.000 1.098 244 T HN 0.482 nan 8.240 nan 0.000 0.477 245 L N 2.683 123.805 121.223 -0.169 0.000 2.513 245 L HA 0.523 4.863 4.340 -0.001 0.000 0.256 245 L C -0.522 176.352 176.870 0.007 0.000 1.163 245 L CA -0.145 54.656 54.840 -0.066 0.000 0.895 245 L CB 0.413 42.393 42.059 -0.132 0.000 1.076 245 L HN 1.148 nan 8.230 nan 0.000 0.491 246 R N 0.157 120.721 120.500 0.107 0.000 2.829 246 R HA 0.686 5.026 4.340 -0.001 0.000 0.267 246 R C -1.241 175.162 176.300 0.172 0.000 1.051 246 R CA -0.596 55.593 56.100 0.149 0.000 0.927 246 R CB 0.452 30.913 30.300 0.268 0.000 1.292 246 R HN 0.024 nan 8.270 nan 0.000 0.445 247 D N 0.458 120.947 120.400 0.147 0.000 2.697 247 D HA -0.085 4.555 4.640 -0.001 0.000 0.238 247 D C -2.258 174.117 176.300 0.125 0.000 1.152 247 D CA 0.916 54.975 54.000 0.099 0.000 0.666 247 D CB -0.941 39.940 40.800 0.136 0.000 1.037 247 D HN 0.444 nan 8.370 nan 0.000 0.423 248 P HA 0.102 nan 4.420 nan 0.000 0.271 248 P C -0.393 176.980 177.300 0.122 0.000 1.220 248 P CA 0.316 63.499 63.100 0.139 0.000 0.768 248 P CB 0.648 32.385 31.700 0.061 0.000 0.848 249 H N 2.344 121.467 119.070 0.089 0.000 2.646 249 H HA 0.348 4.904 4.556 -0.001 0.000 0.328 249 H C -1.235 174.160 175.328 0.112 0.000 0.998 249 H CA -0.816 55.311 56.048 0.132 0.000 1.225 249 H CB 0.465 30.355 29.762 0.214 0.000 1.457 249 H HN 0.290 nan 8.280 nan 0.000 0.505 250 Y N 5.117 125.177 120.300 -0.399 0.000 2.319 250 Y HA 0.451 5.001 4.550 -0.001 0.000 0.328 250 Y C -0.998 174.888 175.900 -0.024 0.000 1.133 250 Y CA 0.144 58.094 58.100 -0.250 0.000 1.265 250 Y CB 0.651 38.988 38.460 -0.205 0.000 1.218 250 Y HN 0.523 nan 8.280 nan 0.000 0.508 251 V N 5.844 125.555 119.914 -0.338 0.000 3.147 251 V HA 0.392 4.511 4.120 -0.001 0.000 0.299 251 V C -1.475 174.543 176.094 -0.127 0.000 1.302 251 V CA -0.681 61.611 62.300 -0.014 0.000 1.015 251 V CB 2.433 34.443 31.823 0.311 0.000 1.086 251 V HN 0.897 nan 8.190 nan 0.000 0.437 252 E N 2.323 122.595 120.200 0.119 0.000 2.263 252 E HA 0.630 4.980 4.350 -0.001 0.000 0.264 252 E C -1.811 175.007 176.600 0.364 0.000 0.923 252 E CA -0.720 55.802 56.400 0.204 0.000 0.802 252 E CB 2.409 32.223 29.700 0.190 0.000 1.228 252 E HN 0.665 nan 8.360 nan 0.000 0.417 253 D N 0.920 121.557 120.400 0.394 0.000 2.891 253 D HA 0.144 4.783 4.640 -0.001 0.000 0.224 253 D C -1.193 175.305 176.300 0.330 0.000 1.321 253 D CA -0.422 53.799 54.000 0.369 0.000 0.929 253 D CB 0.538 41.484 40.800 0.243 0.000 1.551 253 D HN 0.438 nan 8.370 nan 0.000 0.574 254 K N 2.550 123.113 120.400 0.272 0.000 3.129 254 K HA -0.178 4.142 4.320 -0.001 0.000 0.273 254 K C 0.844 177.581 176.600 0.229 0.000 1.123 254 K CA 0.768 57.199 56.287 0.239 0.000 0.800 254 K CB -1.757 30.886 32.500 0.238 0.000 1.238 254 K HN 0.988 nan 8.250 nan 0.000 0.492 255 G N 0.016 108.919 108.800 0.171 0.000 2.179 255 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.260 255 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.260 255 G C 0.040 174.914 174.900 -0.043 0.000 0.977 255 G CA 0.670 45.806 45.100 0.061 0.000 0.641 255 G HN 0.613 nan 8.290 nan 0.000 0.533 256 H N 0.981 120.048 119.070 -0.005 0.000 2.582 256 H HA 0.393 4.948 4.556 -0.001 0.000 0.345 256 H C 0.289 175.409 175.328 -0.347 0.000 1.104 256 H CA 0.219 56.156 56.048 -0.186 0.000 1.390 256 H CB 0.861 30.522 29.762 -0.169 0.000 1.461 256 H HN 0.274 nan 8.280 nan 0.000 0.551 257 K N 3.235 123.383 120.400 -0.421 0.000 2.182 257 K HA 0.396 4.715 4.320 -0.001 0.000 0.262 257 K C -1.146 175.042 176.600 -0.686 0.000 0.957 257 K CA -0.471 55.573 56.287 -0.405 0.000 0.842 257 K CB 1.408 33.857 32.500 -0.084 0.000 1.099 257 K HN 0.445 nan 8.250 nan 0.000 0.438 258 Y N 1.069 121.207 120.300 -0.270 0.000 2.553 258 Y HA 0.421 4.971 4.550 -0.001 0.000 0.347 258 Y C -0.529 175.233 175.900 -0.230 0.000 1.019 258 Y CA -1.155 56.838 58.100 -0.179 0.000 1.032 258 Y CB 1.666 40.045 38.460 -0.135 0.000 1.284 258 Y HN 0.197 nan 8.280 nan 0.000 0.466 259 L N 3.127 124.390 121.223 0.067 0.000 2.322 259 L HA 0.723 5.063 4.340 -0.001 0.000 0.281 259 L C -1.016 175.975 176.870 0.201 0.000 1.014 259 L CA -1.147 53.739 54.840 0.076 0.000 0.815 259 L CB 1.647 43.725 42.059 0.033 0.000 1.247 259 L HN 0.330 nan 8.230 nan 0.000 0.421 260 V N 3.718 123.728 119.914 0.160 0.000 2.459 260 V HA 0.568 4.688 4.120 -0.001 0.000 0.295 260 V C -0.484 175.669 176.094 0.098 0.000 1.029 260 V CA -0.473 61.820 62.300 -0.011 0.000 0.874 260 V CB 1.385 33.173 31.823 -0.059 0.000 0.985 260 V HN 0.598 nan 8.190 nan 0.000 0.438 261 F N 0.739 120.663 119.950 -0.044 0.000 2.645 261 F HA 0.675 5.202 4.527 -0.001 0.000 0.310 261 F C -0.362 175.415 175.800 -0.039 0.000 1.102 261 F CA -1.380 56.603 58.000 -0.028 0.000 0.952 261 F CB 1.468 40.438 39.000 -0.050 0.000 1.326 261 F HN 0.513 nan 8.300 nan 0.000 0.456 262 E N 1.446 121.775 120.200 0.214 0.000 2.344 262 E HA 0.556 4.906 4.350 -0.001 0.000 0.270 262 E C -0.728 176.009 176.600 0.228 0.000 1.021 262 E CA -0.072 56.413 56.400 0.142 0.000 0.887 262 E CB 0.830 30.616 29.700 0.142 0.000 0.997 262 E HN 1.004 nan 8.360 nan 0.000 0.429 263 A N 4.249 127.149 122.820 0.132 0.000 2.593 263 A HA 0.583 4.902 4.320 -0.001 0.000 0.304 263 A C -1.373 176.289 177.584 0.129 0.000 1.233 263 A CA -0.944 51.198 52.037 0.175 0.000 0.661 263 A CB 1.367 20.548 19.000 0.302 0.000 1.338 263 A HN 0.734 nan 8.150 nan 0.000 0.495 264 N N -0.670 118.143 118.700 0.188 0.000 2.321 264 N HA 0.617 5.356 4.740 -0.001 0.000 0.290 264 N C -0.462 175.206 175.510 0.264 0.000 1.212 264 N CA -0.082 53.072 53.050 0.173 0.000 0.767 264 N CB 1.821 40.386 38.487 0.130 0.000 1.494 264 N HN 0.838 nan 8.380 nan 0.000 0.479 265 T N -1.722 112.943 114.554 0.186 0.000 2.802 265 T HA 0.548 4.898 4.350 -0.001 0.000 0.305 265 T C 0.774 175.634 174.700 0.267 0.000 1.053 265 T CA -0.577 61.613 62.100 0.150 0.000 1.058 265 T CB 0.665 69.577 68.868 0.073 0.000 0.988 265 T HN 0.441 nan 8.240 nan 0.000 0.539 266 G N -0.365 108.487 108.800 0.087 0.000 2.971 266 G HA2 0.471 4.431 3.960 -0.001 0.000 0.235 266 G HA3 0.471 4.431 3.960 -0.001 0.000 0.235 266 G C 1.061 175.846 174.900 -0.192 0.000 1.351 266 G CA -0.111 44.953 45.100 -0.060 0.000 1.039 266 G HN 0.920 nan 8.290 nan 0.000 0.563 267 T N -2.612 111.713 114.554 -0.381 0.000 3.035 267 T HA 0.055 4.405 4.350 -0.001 0.000 0.268 267 T C 1.324 175.947 174.700 -0.127 0.000 1.109 267 T CA 1.639 63.548 62.100 -0.319 0.000 1.119 267 T CB 0.087 68.775 68.868 -0.301 0.000 0.900 267 T HN 0.505 nan 8.240 nan 0.000 0.503 268 E N 1.078 121.200 120.200 -0.130 0.000 2.511 268 E HA 0.055 4.404 4.350 -0.001 0.000 0.209 268 E C 0.152 176.658 176.600 -0.157 0.000 0.986 268 E CA 0.279 56.633 56.400 -0.077 0.000 0.974 268 E CB 0.433 30.107 29.700 -0.043 0.000 1.030 268 E HN 0.680 nan 8.360 nan 0.000 0.490 269 D N -0.264 119.941 120.400 -0.326 0.000 2.696 269 D HA 0.181 4.821 4.640 -0.001 0.000 0.269 269 D C 0.400 176.134 176.300 -0.944 0.000 1.319 269 D CA -0.533 53.119 54.000 -0.581 0.000 0.826 269 D CB 0.444 41.087 40.800 -0.261 0.000 1.086 269 D HN 0.058 nan 8.370 nan 0.000 0.481 270 G N 0.687 108.882 108.800 -1.009 0.000 2.894 270 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.263 270 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.263 270 G C -0.850 174.089 174.900 0.065 0.000 1.013 270 G CA -0.834 44.021 45.100 -0.407 0.000 1.226 270 G HN 0.270 nan 8.290 nan 0.000 0.563 271 Y N 1.958 122.252 120.300 -0.010 0.000 2.298 271 Y HA 0.503 5.053 4.550 0.000 0.000 0.329 271 Y C 1.396 177.350 175.900 0.090 0.000 1.293 271 Y CA -0.374 57.744 58.100 0.030 0.000 1.388 271 Y CB 0.778 39.258 38.460 0.033 0.000 1.309 271 Y HN 0.850 nan 8.280 nan 0.000 0.544 272 Q N 2.159 121.656 119.800 -0.505 0.000 2.479 272 Q HA 0.457 4.797 4.340 -0.001 0.000 0.267 272 Q C -0.092 175.787 176.000 -0.201 0.000 1.071 272 Q CA 0.373 55.944 55.803 -0.387 0.000 0.935 272 Q CB 0.413 28.843 28.738 -0.513 0.000 1.295 272 Q HN 0.956 nan 8.270 nan 0.000 0.476 273 G N 0.529 109.308 108.800 -0.035 0.000 2.359 273 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.314 273 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.314 273 G C -0.418 174.566 174.900 0.140 0.000 1.364 273 G CA -0.261 44.880 45.100 0.068 0.000 0.978 273 G HN 0.628 nan 8.290 nan 0.000 0.615 274 E N -0.287 120.010 120.200 0.161 0.000 2.118 274 E HA -0.093 4.257 4.350 -0.001 0.000 0.195 274 E C 2.380 179.194 176.600 0.356 0.000 0.992 274 E CA 1.597 58.131 56.400 0.224 0.000 0.804 274 E CB 0.047 29.864 29.700 0.195 0.000 0.741 274 E HN 0.402 nan 8.360 nan 0.000 0.458 275 E N 0.266 120.664 120.200 0.331 0.000 2.204 275 E HA -0.156 4.194 4.350 -0.001 0.000 0.195 275 E C 2.221 179.185 176.600 0.607 0.000 0.990 275 E CA 0.967 57.633 56.400 0.444 0.000 0.821 275 E CB -0.378 29.498 29.700 0.293 0.000 0.750 275 E HN 0.500 nan 8.360 nan 0.000 0.477 276 S N 0.796 116.779 115.700 0.471 0.000 2.419 276 S HA -0.062 4.407 4.470 -0.001 0.000 0.233 276 S C 1.954 176.835 174.600 0.467 0.000 1.016 276 S CA 0.914 59.420 58.200 0.510 0.000 0.974 276 S CB -0.460 62.965 63.200 0.376 0.000 0.786 276 S HN 0.445 nan 8.310 nan 0.000 0.492 277 L N -0.776 120.648 121.223 0.335 0.000 2.465 277 L HA 0.129 4.468 4.340 -0.001 0.000 0.224 277 L C 1.241 178.145 176.870 0.057 0.000 1.145 277 L CA 0.894 55.825 54.840 0.151 0.000 0.834 277 L CB -0.567 41.417 42.059 -0.124 0.000 0.944 277 L HN 0.324 nan 8.230 nan 0.000 0.451 278 F N -1.189 118.930 119.950 0.282 0.000 2.664 278 F HA 0.142 4.668 4.527 -0.001 0.000 0.303 278 F C 1.086 176.634 175.800 -0.420 0.000 1.092 278 F CA -0.415 57.692 58.000 0.179 0.000 1.305 278 F CB -0.081 39.068 39.000 0.249 0.000 1.054 278 F HN 0.002 nan 8.300 nan 0.000 0.565 279 N N 1.596 120.053 118.700 -0.404 0.000 2.415 279 N HA 0.061 4.801 4.740 -0.001 0.000 0.246 279 N C 0.830 176.050 175.510 -0.483 0.000 1.078 279 N CA 0.176 52.655 53.050 -0.952 0.000 0.942 279 N CB 0.721 38.639 38.487 -0.948 0.000 1.140 279 N HN 0.185 nan 8.380 nan 0.000 0.501 280 K N 2.300 122.325 120.400 -0.626 0.000 2.209 280 K HA -0.088 4.232 4.320 -0.001 0.000 0.204 280 K C 1.649 178.173 176.600 -0.127 0.000 1.048 280 K CA 1.175 57.236 56.287 -0.378 0.000 0.940 280 K CB 0.052 32.220 32.500 -0.554 0.000 0.729 280 K HN 0.586 nan 8.250 nan 0.000 0.451 281 A N 0.826 123.433 122.820 -0.354 0.000 1.986 281 A HA -0.195 4.125 4.320 -0.001 0.000 0.220 281 A C 1.404 178.887 177.584 -0.169 0.000 1.171 281 A CA 1.438 53.258 52.037 -0.361 0.000 0.640 281 A CB -0.627 17.991 19.000 -0.636 0.000 0.811 281 A HN 0.293 nan 8.150 nan 0.000 0.451 282 Y N -2.479 117.808 120.300 -0.023 0.000 2.546 282 Y HA 0.099 4.649 4.550 -0.001 0.000 0.287 282 Y C 1.673 177.560 175.900 -0.022 0.000 1.158 282 Y CA -0.196 57.887 58.100 -0.029 0.000 1.307 282 Y CB -0.819 37.618 38.460 -0.038 0.000 1.036 282 Y HN 0.490 nan 8.280 nan 0.000 0.532 283 Y N -0.688 119.757 120.300 0.240 0.000 2.353 283 Y HA 0.374 4.923 4.550 -0.001 0.000 0.294 283 Y C 1.938 178.050 175.900 0.352 0.000 1.135 283 Y CA 0.393 58.717 58.100 0.374 0.000 1.176 283 Y CB -0.226 38.482 38.460 0.413 0.000 1.124 283 Y HN 0.049 nan 8.280 nan 0.000 0.537 284 G N 0.655 109.658 108.800 0.338 0.000 2.752 284 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.234 284 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.234 284 G C 0.305 175.242 174.900 0.061 0.000 1.367 284 G CA 0.353 45.539 45.100 0.143 0.000 0.879 284 G HN 0.454 nan 8.290 nan 0.000 0.563 285 K N -2.227 118.059 120.400 -0.190 0.000 10.392 285 K HA -0.229 4.091 4.320 -0.001 0.000 0.519 285 K C 0.944 177.468 176.600 -0.126 0.000 0.376 285 K CA 3.777 59.827 56.287 -0.394 0.000 1.951 285 K CB -1.849 30.099 32.500 -0.920 0.000 0.744 285 K HN 2.926 nan 8.250 nan 0.000 1.160 286 S N -4.682 111.045 115.700 0.045 0.000 2.645 286 S HA 0.421 4.891 4.470 -0.001 0.000 0.268 286 S C 0.582 175.275 174.600 0.155 0.000 1.110 286 S CA -0.142 58.103 58.200 0.074 0.000 0.823 286 S CB 0.943 64.177 63.200 0.055 0.000 1.091 286 S HN 0.238 nan 8.310 nan 0.000 0.466 287 T N 1.508 116.115 114.554 0.089 0.000 2.821 287 T HA -0.060 4.290 4.350 -0.001 0.000 0.267 287 T C 2.031 176.822 174.700 0.151 0.000 1.046 287 T CA 1.950 64.113 62.100 0.106 0.000 1.139 287 T CB -0.575 68.313 68.868 0.033 0.000 0.871 287 T HN 0.738 nan 8.240 nan 0.000 0.454 288 S N 0.711 116.482 115.700 0.118 0.000 2.370 288 S HA -0.144 4.326 4.470 -0.001 0.000 0.226 288 S C 1.785 176.457 174.600 0.119 0.000 1.033 288 S CA 1.246 59.506 58.200 0.100 0.000 1.011 288 S CB -0.541 62.715 63.200 0.092 0.000 0.852 288 S HN 0.508 nan 8.310 nan 0.000 0.457 289 F N 1.373 121.359 119.950 0.059 0.000 2.146 289 F HA 0.039 4.566 4.527 -0.001 0.000 0.298 289 F C 1.744 177.590 175.800 0.076 0.000 1.096 289 F CA 1.466 59.516 58.000 0.084 0.000 1.275 289 F CB -0.833 38.239 39.000 0.121 0.000 1.008 289 F HN 0.370 nan 8.300 nan 0.000 0.480 290 F N 1.499 121.349 119.950 -0.168 0.000 2.095 290 F HA -0.192 4.335 4.527 -0.001 0.000 0.298 290 F C 2.437 177.945 175.800 -0.488 0.000 1.104 290 F CA 2.041 59.759 58.000 -0.471 0.000 1.232 290 F CB -0.659 38.095 39.000 -0.411 0.000 0.987 290 F HN -0.152 nan 8.300 nan 0.000 0.475 291 R N -0.098 120.145 120.500 -0.427 0.000 2.073 291 R HA -0.212 4.128 4.340 -0.001 0.000 0.234 291 R C 2.435 178.469 176.300 -0.443 0.000 1.134 291 R CA 1.922 57.752 56.100 -0.452 0.000 0.952 291 R CB -0.734 29.499 30.300 -0.112 0.000 0.850 291 R HN 0.481 nan 8.270 nan 0.000 0.433 292 Q N 0.493 120.098 119.800 -0.325 0.000 2.020 292 Q HA -0.237 4.103 4.340 -0.001 0.000 0.202 292 Q C 1.977 177.773 176.000 -0.340 0.000 0.982 292 Q CA 1.887 57.535 55.803 -0.259 0.000 0.838 292 Q CB 0.058 28.706 28.738 -0.151 0.000 0.899 292 Q HN 0.130 nan 8.270 nan 0.000 0.423 293 E N -0.053 119.830 120.200 -0.529 0.000 2.106 293 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 293 E C 1.908 178.351 176.600 -0.262 0.000 0.984 293 E CA 1.666 57.805 56.400 -0.435 0.000 0.806 293 E CB -0.156 29.095 29.700 -0.748 0.000 0.750 293 E HN 0.437 nan 8.360 nan 0.000 0.458 294 S N -0.354 115.053 115.700 -0.489 0.000 2.383 294 S HA -0.141 4.329 4.470 -0.001 0.000 0.227 294 S C 1.872 176.242 174.600 -0.385 0.000 1.026 294 S CA 0.730 58.624 58.200 -0.510 0.000 0.981 294 S CB -0.292 62.149 63.200 -1.265 0.000 0.818 294 S HN 0.182 nan 8.310 nan 0.000 0.472 295 Q N 1.359 120.942 119.800 -0.362 0.000 2.172 295 Q HA 0.071 4.410 4.340 -0.001 0.000 0.200 295 Q C 2.134 178.050 176.000 -0.140 0.000 0.964 295 Q CA 1.139 56.814 55.803 -0.213 0.000 0.855 295 Q CB -0.369 28.265 28.738 -0.173 0.000 0.918 295 Q HN 0.731 nan 8.270 nan 0.000 0.444 296 K N 0.536 120.852 120.400 -0.140 0.000 2.026 296 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 296 K C 2.079 178.635 176.600 -0.072 0.000 1.048 296 K CA 0.718 56.952 56.287 -0.088 0.000 0.929 296 K CB -0.078 32.374 32.500 -0.080 0.000 0.713 296 K HN 0.059 nan 8.250 nan 0.000 0.439 297 L N 1.572 122.743 121.223 -0.086 0.000 2.046 297 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 297 L C 1.936 178.771 176.870 -0.059 0.000 1.077 297 L CA 1.535 56.338 54.840 -0.062 0.000 0.747 297 L CB -0.378 41.648 42.059 -0.056 0.000 0.896 297 L HN 0.223 nan 8.230 nan 0.000 0.432 298 L N -0.935 120.235 121.223 -0.088 0.000 2.191 298 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 298 L C 2.187 179.044 176.870 -0.021 0.000 1.103 298 L CA 0.705 55.512 54.840 -0.056 0.000 0.769 298 L CB -0.466 41.550 42.059 -0.070 0.000 0.908 298 L HN 0.377 nan 8.230 nan 0.000 0.438 299 Q N -0.436 119.346 119.800 -0.030 0.000 2.360 299 Q HA 0.094 4.433 4.340 -0.001 0.000 0.202 299 Q C 0.959 176.954 176.000 -0.008 0.000 0.915 299 Q CA 0.191 55.985 55.803 -0.015 0.000 0.943 299 Q CB 0.463 29.188 28.738 -0.021 0.000 1.064 299 Q HN 0.529 nan 8.270 nan 0.000 0.511 300 S N 0.687 116.380 115.700 -0.011 0.000 2.713 300 S HA 0.165 4.635 4.470 -0.001 0.000 0.283 300 S C 0.648 175.251 174.600 0.005 0.000 1.161 300 S CA -0.411 57.786 58.200 -0.003 0.000 0.999 300 S CB 1.218 64.414 63.200 -0.007 0.000 1.039 300 S HN 0.098 nan 8.310 nan 0.000 0.548 301 D N -0.350 120.056 120.400 0.010 0.000 2.363 301 D HA 0.020 4.659 4.640 -0.001 0.000 0.226 301 D C 0.709 177.020 176.300 0.019 0.000 1.020 301 D CA 0.387 54.397 54.000 0.017 0.000 0.892 301 D CB -0.087 40.724 40.800 0.019 0.000 0.900 301 D HN 0.400 nan 8.370 nan 0.000 0.531 302 K N 0.364 120.772 120.400 0.014 0.000 2.372 302 K HA 0.075 4.395 4.320 -0.001 0.000 0.200 302 K C 1.557 178.162 176.600 0.009 0.000 1.022 302 K CA -0.146 56.149 56.287 0.014 0.000 1.125 302 K CB 0.697 33.203 32.500 0.011 0.000 0.855 302 K HN 0.250 nan 8.250 nan 0.000 0.524 303 K N 1.664 122.070 120.400 0.010 0.000 2.032 303 K HA -0.216 4.104 4.320 -0.001 0.000 0.209 303 K C 2.096 178.710 176.600 0.022 0.000 1.048 303 K CA 1.595 57.888 56.287 0.010 0.000 0.927 303 K CB 0.094 32.603 32.500 0.016 0.000 0.712 303 K HN -0.120 nan 8.250 nan 0.000 0.441 304 R N 0.599 121.116 120.500 0.029 0.000 2.075 304 R HA -0.043 4.297 4.340 -0.001 0.000 0.232 304 R C 2.004 178.323 176.300 0.031 0.000 1.126 304 R CA 2.349 58.470 56.100 0.035 0.000 0.963 304 R CB -0.937 29.386 30.300 0.038 0.000 0.858 304 R HN 0.225 nan 8.270 nan 0.000 0.435 305 T N 0.525 115.098 114.554 0.031 0.000 2.665 305 T HA -0.171 4.178 4.350 -0.001 0.000 0.268 305 T C 1.797 176.506 174.700 0.015 0.000 1.035 305 T CA 1.752 63.870 62.100 0.031 0.000 1.151 305 T CB -0.612 68.277 68.868 0.035 0.000 0.862 305 T HN 0.458 nan 8.240 nan 0.000 0.438 306 A N 1.387 124.209 122.820 0.004 0.000 1.933 306 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 306 A C 2.193 179.769 177.584 -0.012 0.000 1.175 306 A CA 1.703 53.730 52.037 -0.016 0.000 0.628 306 A CB -0.550 18.436 19.000 -0.024 0.000 0.814 306 A HN 0.590 nan 8.150 nan 0.000 0.444 307 E N -0.311 119.896 120.200 0.011 0.000 2.110 307 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 307 E C 1.766 178.356 176.600 -0.016 0.000 0.988 307 E CA 1.142 57.556 56.400 0.024 0.000 0.804 307 E CB -0.238 29.491 29.700 0.049 0.000 0.745 307 E HN 0.632 nan 8.360 nan 0.000 0.458 308 L N 0.477 121.691 121.223 -0.015 0.000 2.395 308 L HA 0.054 4.394 4.340 -0.001 0.000 0.218 308 L C 1.007 177.851 176.870 -0.044 0.000 1.130 308 L CA -0.281 54.541 54.840 -0.030 0.000 0.826 308 L CB -0.026 42.043 42.059 0.018 0.000 0.941 308 L HN -0.031 nan 8.230 nan 0.000 0.451 309 A N 2.140 124.935 122.820 -0.041 0.000 2.395 309 A HA 0.253 4.573 4.320 -0.001 0.000 0.286 309 A C 0.241 177.768 177.584 -0.095 0.000 1.193 309 A CA -0.115 51.893 52.037 -0.048 0.000 0.852 309 A CB -0.379 18.594 19.000 -0.045 0.000 1.118 309 A HN 0.495 nan 8.150 nan 0.000 0.524 310 N N 2.784 121.438 118.700 -0.076 0.000 2.622 310 N HA 0.127 4.867 4.740 -0.001 0.000 0.293 310 N C 0.099 175.592 175.510 -0.028 0.000 1.788 310 N CA 0.199 53.197 53.050 -0.086 0.000 0.860 310 N CB -0.123 38.306 38.487 -0.097 0.000 1.388 310 N HN 0.548 nan 8.380 nan 0.000 0.496 311 G N 0.103 108.887 108.800 -0.028 0.000 2.554 311 G HA2 0.521 4.481 3.960 -0.001 0.000 0.238 311 G HA3 0.521 4.481 3.960 -0.001 0.000 0.238 311 G C -0.481 174.412 174.900 -0.012 0.000 1.259 311 G CA 0.204 45.303 45.100 -0.002 0.000 0.843 311 G HN 0.668 nan 8.290 nan 0.000 0.582 312 A N 0.858 123.683 122.820 0.008 0.000 2.574 312 A HA 0.620 4.940 4.320 -0.001 0.000 0.297 312 A C -0.747 176.797 177.584 -0.066 0.000 1.062 312 A CA -0.694 51.332 52.037 -0.017 0.000 0.686 312 A CB 1.148 20.191 19.000 0.073 0.000 1.285 312 A HN 0.714 nan 8.150 nan 0.000 0.403 313 L N 2.648 123.778 121.223 -0.156 0.000 2.259 313 L HA 0.533 4.873 4.340 -0.001 0.000 0.288 313 L C 0.992 177.633 176.870 -0.383 0.000 1.051 313 L CA -0.446 54.235 54.840 -0.264 0.000 0.824 313 L CB 0.933 42.830 42.059 -0.270 0.000 1.206 313 L HN 0.898 nan 8.230 nan 0.000 0.429 314 G N 3.370 111.712 108.800 -0.763 0.000 2.547 314 G HA2 0.638 4.598 3.960 -0.001 0.000 0.291 314 G HA3 0.638 4.598 3.960 -0.001 0.000 0.291 314 G C -0.830 173.327 174.900 -1.238 0.000 1.211 314 G CA -0.499 43.935 45.100 -1.109 0.000 0.950 314 G HN 0.519 nan 8.290 nan 0.000 0.504 315 M N 0.487 119.707 119.600 -0.633 0.000 2.371 315 M HA 0.555 5.034 4.480 -0.001 0.000 0.287 315 M C -1.482 174.874 176.300 0.093 0.000 1.149 315 M CA -0.821 54.351 55.300 -0.213 0.000 0.929 315 M CB 2.121 34.626 32.600 -0.158 0.000 1.683 315 M HN 0.615 nan 8.290 nan 0.000 0.470 316 I N 0.017 120.704 120.570 0.195 0.000 2.730 316 I HA 0.623 4.793 4.170 -0.001 0.000 0.298 316 I C -1.106 175.099 176.117 0.146 0.000 1.089 316 I CA -0.695 60.661 61.300 0.094 0.000 1.041 316 I CB 2.194 40.129 38.000 -0.108 0.000 1.235 316 I HN 0.784 nan 8.210 nan 0.000 0.423 317 E N 4.881 125.140 120.200 0.098 0.000 2.313 317 E HA 0.570 4.920 4.350 -0.001 0.000 0.272 317 E C -1.424 175.129 176.600 -0.079 0.000 1.038 317 E CA -0.683 55.680 56.400 -0.062 0.000 0.863 317 E CB 1.495 31.140 29.700 -0.093 0.000 1.060 317 E HN 0.597 nan 8.360 nan 0.000 0.402 318 L N 3.115 124.266 121.223 -0.119 0.000 2.322 318 L HA 0.428 4.768 4.340 -0.001 0.000 0.269 318 L C 0.454 177.275 176.870 -0.081 0.000 1.012 318 L CA -1.243 53.577 54.840 -0.032 0.000 0.815 318 L CB 1.430 43.547 42.059 0.097 0.000 1.295 318 L HN 0.551 nan 8.230 nan 0.000 0.438 319 N N 0.315 118.981 118.700 -0.057 0.000 2.327 319 N HA 0.034 4.773 4.740 -0.001 0.000 0.257 319 N C 0.098 175.493 175.510 -0.191 0.000 1.281 319 N CA -0.422 52.570 53.050 -0.096 0.000 0.942 319 N CB 0.651 39.106 38.487 -0.054 0.000 1.199 319 N HN 0.561 nan 8.380 nan 0.000 0.532 320 D N -0.118 120.160 120.400 -0.203 0.000 2.312 320 D HA -0.100 4.540 4.640 -0.001 0.000 0.211 320 D C 0.445 176.506 176.300 -0.398 0.000 0.964 320 D CA 0.898 54.721 54.000 -0.295 0.000 0.877 320 D CB -0.114 40.582 40.800 -0.173 0.000 0.924 320 D HN 0.554 nan 8.370 nan 0.000 0.515 321 D N -1.307 118.955 120.400 -0.230 0.000 2.358 321 D HA -0.097 4.542 4.640 -0.001 0.000 0.224 321 D C 0.010 176.363 176.300 0.088 0.000 1.123 321 D CA -0.600 53.356 54.000 -0.074 0.000 0.833 321 D CB -0.678 40.133 40.800 0.018 0.000 0.946 321 D HN 0.086 nan 8.370 nan 0.000 0.505 322 Y N -0.629 119.742 120.300 0.119 0.000 4.604 322 Y HA -0.312 4.237 4.550 -0.001 0.000 0.230 322 Y C 0.895 176.890 175.900 0.159 0.000 1.066 322 Y CA 0.746 58.961 58.100 0.190 0.000 1.990 322 Y CB -2.863 35.735 38.460 0.230 0.000 1.619 322 Y HN 0.292 nan 8.280 nan 0.000 0.649 323 T N -2.204 112.452 114.554 0.170 0.000 2.824 323 T HA 0.526 4.876 4.350 -0.001 0.000 0.277 323 T C 0.163 174.916 174.700 0.088 0.000 0.975 323 T CA -0.904 61.270 62.100 0.125 0.000 0.966 323 T CB 1.718 70.633 68.868 0.080 0.000 1.054 323 T HN 0.276 nan 8.240 nan 0.000 0.533 324 L N 1.162 122.426 121.223 0.070 0.000 2.418 324 L HA 0.342 4.682 4.340 -0.001 0.000 0.274 324 L C 1.234 178.112 176.870 0.012 0.000 1.135 324 L CA 0.324 55.183 54.840 0.031 0.000 0.870 324 L CB 0.177 42.258 42.059 0.036 0.000 1.154 324 L HN 0.895 nan 8.230 nan 0.000 0.462 325 K N 3.912 124.307 120.400 -0.009 0.000 2.121 325 K HA 0.117 4.437 4.320 -0.001 0.000 0.203 325 K C -0.020 176.578 176.600 -0.003 0.000 1.041 325 K CA 0.394 56.676 56.287 -0.009 0.000 0.969 325 K CB 0.323 32.809 32.500 -0.023 0.000 0.799 325 K HN 0.648 nan 8.250 nan 0.000 0.456 326 K N 0.897 121.289 120.400 -0.012 0.000 2.565 326 K HA 0.202 4.522 4.320 -0.001 0.000 0.251 326 K C -1.578 175.010 176.600 -0.020 0.000 0.956 326 K CA -0.611 55.676 56.287 0.000 0.000 0.809 326 K CB 2.240 34.754 32.500 0.023 0.000 1.267 326 K HN -0.134 nan 8.250 nan 0.000 0.438 327 V N 5.776 125.678 119.914 -0.021 0.000 2.508 327 V HA 0.263 4.383 4.120 -0.001 0.000 0.281 327 V C 0.274 176.406 176.094 0.063 0.000 1.041 327 V CA 0.036 62.331 62.300 -0.008 0.000 1.016 327 V CB 0.771 32.624 31.823 0.050 0.000 0.984 327 V HN 0.780 nan 8.190 nan 0.000 0.478 328 M N 4.643 124.310 119.600 0.111 0.000 2.705 328 M HA 0.506 4.986 4.480 -0.001 0.000 0.311 328 M C 0.056 176.410 176.300 0.090 0.000 1.214 328 M CA -0.879 54.467 55.300 0.077 0.000 0.920 328 M CB 1.872 34.504 32.600 0.054 0.000 1.687 328 M HN 0.639 nan 8.290 nan 0.000 0.481 329 K N 0.481 120.889 120.400 0.012 0.000 2.319 329 K HA 0.381 4.700 4.320 -0.001 0.000 0.265 329 K C -2.760 173.839 176.600 -0.002 0.000 1.000 329 K CA -1.372 54.897 56.287 -0.029 0.000 0.943 329 K CB -0.321 32.158 32.500 -0.035 0.000 0.950 329 K HN 0.148 nan 8.250 nan 0.000 0.485 330 P HA -0.026 nan 4.420 nan 0.000 0.269 330 P C 0.390 177.621 177.300 -0.115 0.000 1.209 330 P CA -0.146 62.945 63.100 -0.016 0.000 0.776 330 P CB 0.480 32.169 31.700 -0.018 0.000 0.876 331 L N 1.592 122.703 121.223 -0.186 0.000 2.109 331 L HA 0.114 4.454 4.340 -0.001 0.000 0.207 331 L C 1.288 178.002 176.870 -0.259 0.000 1.086 331 L CA 1.223 55.932 54.840 -0.219 0.000 0.760 331 L CB -0.145 41.694 42.059 -0.366 0.000 0.910 331 L HN 0.389 nan 8.230 nan 0.000 0.437 332 I N -1.525 118.861 120.570 -0.307 0.000 2.918 332 I HA 0.580 4.749 4.170 -0.001 0.000 0.301 332 I C -1.570 174.380 176.117 -0.279 0.000 1.312 332 I CA -0.648 60.438 61.300 -0.357 0.000 1.007 332 I CB 2.265 39.962 38.000 -0.504 0.000 1.281 332 I HN -0.147 nan 8.210 nan 0.000 0.440 333 A N 2.482 125.137 122.820 -0.275 0.000 2.527 333 A HA 0.749 5.068 4.320 -0.001 0.000 0.293 333 A C -0.555 176.972 177.584 -0.095 0.000 1.117 333 A CA -0.054 51.895 52.037 -0.147 0.000 0.723 333 A CB 1.678 20.627 19.000 -0.085 0.000 1.313 333 A HN 0.760 nan 8.150 nan 0.000 0.411 334 S N 0.407 116.051 115.700 -0.093 0.000 2.751 334 S HA 0.220 4.689 4.470 -0.001 0.000 0.247 334 S C -0.384 174.115 174.600 -0.169 0.000 1.103 334 S CA -0.594 57.550 58.200 -0.092 0.000 1.090 334 S CB -0.977 62.188 63.200 -0.059 0.000 0.928 334 S HN 0.621 nan 8.310 nan 0.000 0.502 335 N N 3.207 121.710 118.700 -0.328 0.000 2.292 335 N HA 0.198 4.937 4.740 -0.001 0.000 0.258 335 N C 1.223 176.483 175.510 -0.417 0.000 1.261 335 N CA 1.741 54.465 53.050 -0.544 0.000 0.845 335 N CB 0.203 37.862 38.487 -1.379 0.000 1.064 335 N HN 0.655 nan 8.380 nan 0.000 0.471 336 T N -2.565 111.842 114.554 -0.243 0.000 11.087 336 T HA -0.302 4.047 4.350 -0.001 0.000 0.385 336 T C 0.942 175.575 174.700 -0.112 0.000 1.679 336 T CA 1.310 63.320 62.100 -0.150 0.000 2.690 336 T CB -1.596 67.168 68.868 -0.174 0.000 2.619 336 T HN 0.168 nan 8.240 nan 0.000 0.900 337 V N 1.216 121.064 119.914 -0.109 0.000 2.300 337 V HA 0.397 4.516 4.120 -0.001 0.000 0.241 337 V C 1.551 177.631 176.094 -0.023 0.000 1.034 337 V CA 1.838 64.103 62.300 -0.059 0.000 1.021 337 V CB 0.239 32.032 31.823 -0.050 0.000 0.662 337 V HN 1.090 nan 8.190 nan 0.000 0.458 338 T N -2.363 112.177 114.554 -0.023 0.000 2.830 338 T HA 0.234 4.583 4.350 -0.001 0.000 0.322 338 T C -0.566 174.135 174.700 0.002 0.000 1.501 338 T CA -0.452 61.654 62.100 0.009 0.000 1.036 338 T CB 1.768 70.662 68.868 0.043 0.000 1.379 338 T HN 0.123 nan 8.240 nan 0.000 0.493 339 D N 1.339 121.754 120.400 0.024 0.000 2.349 339 D HA 0.176 4.815 4.640 -0.001 0.000 0.215 339 D C 0.216 176.544 176.300 0.045 0.000 1.016 339 D CA 0.498 54.515 54.000 0.028 0.000 0.870 339 D CB 0.520 41.347 40.800 0.044 0.000 0.917 339 D HN 0.597 nan 8.370 nan 0.000 0.524 340 E N 0.898 121.136 120.200 0.063 0.000 2.402 340 E HA 0.244 4.594 4.350 -0.001 0.000 0.244 340 E C -0.818 175.838 176.600 0.092 0.000 0.945 340 E CA -0.386 56.066 56.400 0.087 0.000 0.774 340 E CB 0.566 30.335 29.700 0.116 0.000 1.296 340 E HN 0.107 nan 8.360 nan 0.000 0.414 341 I N 1.346 121.963 120.570 0.077 0.000 2.411 341 I HA 0.542 4.712 4.170 -0.001 0.000 0.284 341 I C -0.283 175.887 176.117 0.089 0.000 1.012 341 I CA -0.734 60.613 61.300 0.078 0.000 1.119 341 I CB 1.345 39.371 38.000 0.044 0.000 1.261 341 I HN 0.209 nan 8.210 nan 0.000 0.448 342 E N 4.666 124.931 120.200 0.109 0.000 2.259 342 E HA 0.536 4.886 4.350 -0.001 0.000 0.257 342 E C -0.455 176.227 176.600 0.137 0.000 0.998 342 E CA -1.142 55.335 56.400 0.128 0.000 0.866 342 E CB 0.839 30.625 29.700 0.145 0.000 1.220 342 E HN 0.377 nan 8.360 nan 0.000 0.415 343 R N -0.468 120.129 120.500 0.161 0.000 3.158 343 R HA -0.187 4.153 4.340 -0.001 0.000 0.244 343 R C -0.738 175.703 176.300 0.234 0.000 0.900 343 R CA 0.540 56.767 56.100 0.211 0.000 0.618 343 R CB -2.533 27.914 30.300 0.245 0.000 1.061 343 R HN 0.660 nan 8.270 nan 0.000 0.471 344 A N 1.394 124.320 122.820 0.176 0.000 2.540 344 A HA 0.288 4.608 4.320 -0.001 0.000 0.239 344 A C 0.663 178.320 177.584 0.121 0.000 1.061 344 A CA 0.337 52.443 52.037 0.114 0.000 0.758 344 A CB 0.301 19.335 19.000 0.058 0.000 0.991 344 A HN 0.534 nan 8.150 nan 0.000 0.502 345 N N 0.205 118.907 118.700 0.003 0.000 2.308 345 N HA 0.572 5.312 4.740 -0.001 0.000 0.283 345 N C -1.923 173.496 175.510 -0.152 0.000 1.105 345 N CA -0.247 52.670 53.050 -0.222 0.000 0.840 345 N CB 2.067 40.476 38.487 -0.130 0.000 1.633 345 N HN 0.780 nan 8.380 nan 0.000 0.476 346 V N 3.715 123.518 119.914 -0.185 0.000 2.924 346 V HA 0.880 4.999 4.120 -0.001 0.000 0.300 346 V C -1.888 174.400 176.094 0.324 0.000 1.227 346 V CA -0.541 61.764 62.300 0.008 0.000 0.954 346 V CB 1.166 33.001 31.823 0.020 0.000 1.055 346 V HN 0.650 nan 8.190 nan 0.000 0.429 347 F N 2.891 123.047 119.950 0.343 0.000 2.693 347 F HA 0.667 5.194 4.527 -0.001 0.000 0.309 347 F C -1.113 174.708 175.800 0.035 0.000 1.129 347 F CA -1.197 56.965 58.000 0.271 0.000 0.948 347 F CB 1.621 40.738 39.000 0.194 0.000 1.315 347 F HN 0.486 nan 8.300 nan 0.000 0.447 348 K N 2.459 122.715 120.400 -0.240 0.000 2.201 348 K HA 0.673 4.993 4.320 -0.001 0.000 0.278 348 K C -1.373 175.215 176.600 -0.020 0.000 1.027 348 K CA -0.726 55.127 56.287 -0.723 0.000 0.909 348 K CB 1.243 32.853 32.500 -1.483 0.000 1.062 348 K HN 0.945 nan 8.250 nan 0.000 0.465 349 M N 5.041 124.703 119.600 0.104 0.000 2.183 349 M HA 0.240 4.720 4.480 -0.001 0.000 0.277 349 M C -1.185 175.211 176.300 0.160 0.000 0.995 349 M CA -0.281 55.152 55.300 0.222 0.000 0.969 349 M CB 1.210 34.077 32.600 0.445 0.000 1.659 349 M HN 0.727 nan 8.290 nan 0.000 0.462 350 N N 3.739 122.478 118.700 0.065 0.000 2.714 350 N HA -0.195 4.545 4.740 -0.001 0.000 0.252 350 N C 0.612 176.139 175.510 0.028 0.000 1.014 350 N CA 1.789 54.868 53.050 0.048 0.000 0.735 350 N CB -1.296 37.233 38.487 0.069 0.000 0.924 350 N HN 1.237 nan 8.380 nan 0.000 0.540 351 G N -1.865 106.913 108.800 -0.036 0.000 2.195 351 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.246 351 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.246 351 G C -0.043 174.792 174.900 -0.108 0.000 0.984 351 G CA 0.716 45.782 45.100 -0.056 0.000 0.633 351 G HN 0.468 nan 8.290 nan 0.000 0.525 352 K N -0.909 119.392 120.400 -0.166 0.000 2.395 352 K HA 0.569 4.889 4.320 -0.001 0.000 0.247 352 K C -1.175 175.089 176.600 -0.561 0.000 0.973 352 K CA -0.861 55.242 56.287 -0.307 0.000 0.828 352 K CB 1.672 33.963 32.500 -0.350 0.000 1.272 352 K HN 0.093 nan 8.250 nan 0.000 0.439 353 W N 1.091 122.082 121.300 -0.515 0.000 2.433 353 W HA 0.349 5.009 4.660 -0.000 0.000 0.315 353 W C -0.530 175.583 176.519 -0.677 0.000 1.087 353 W CA -0.305 56.787 57.345 -0.422 0.000 1.205 353 W CB 0.682 30.001 29.460 -0.234 0.000 1.288 353 W HN 0.366 nan 8.180 nan 0.000 0.504 354 Y N 3.699 123.902 120.300 -0.161 0.000 2.341 354 Y HA 0.553 5.102 4.550 -0.001 0.000 0.338 354 Y C -0.482 175.006 175.900 -0.688 0.000 0.965 354 Y CA -1.236 56.558 58.100 -0.510 0.000 1.108 354 Y CB 1.433 39.483 38.460 -0.684 0.000 1.180 354 Y HN 0.159 nan 8.280 nan 0.000 0.458 355 L N 4.758 125.616 121.223 -0.609 0.000 2.356 355 L HA 0.747 5.087 4.340 -0.001 0.000 0.277 355 L C -1.935 174.544 176.870 -0.652 0.000 0.996 355 L CA -0.716 53.788 54.840 -0.560 0.000 0.822 355 L CB 0.591 42.217 42.059 -0.722 0.000 1.256 355 L HN 0.420 nan 8.230 nan 0.000 0.413 356 F N 2.324 122.230 119.950 -0.073 0.000 2.588 356 F HA 0.837 5.363 4.527 -0.001 0.000 0.314 356 F C 0.263 176.070 175.800 0.011 0.000 1.069 356 F CA -0.577 57.414 58.000 -0.015 0.000 0.931 356 F CB 2.524 41.494 39.000 -0.049 0.000 1.260 356 F HN 0.472 nan 8.300 nan 0.000 0.465 357 T N 0.422 115.132 114.554 0.261 0.000 2.885 357 T HA 0.375 4.724 4.350 -0.001 0.000 0.322 357 T C -2.050 172.750 174.700 0.167 0.000 1.387 357 T CA -0.735 61.471 62.100 0.178 0.000 1.041 357 T CB 1.355 70.293 68.868 0.115 0.000 1.287 357 T HN 0.493 nan 8.240 nan 0.000 0.491 358 D N 1.570 122.046 120.400 0.126 0.000 2.217 358 D HA 0.698 5.338 4.640 -0.001 0.000 0.248 358 D C -0.788 175.567 176.300 0.091 0.000 1.008 358 D CA -0.158 53.891 54.000 0.082 0.000 0.914 358 D CB 1.898 42.683 40.800 -0.025 0.000 1.182 358 D HN 0.418 nan 8.370 nan 0.000 0.451 359 S N 0.262 116.033 115.700 0.117 0.000 2.543 359 S HA 0.328 4.797 4.470 -0.001 0.000 0.273 359 S C -1.166 173.554 174.600 0.199 0.000 1.152 359 S CA -0.778 57.520 58.200 0.163 0.000 0.910 359 S CB 0.973 64.276 63.200 0.173 0.000 1.105 359 S HN 0.259 nan 8.310 nan 0.000 0.465 360 R N 1.916 122.538 120.500 0.204 0.000 2.265 360 R HA 0.320 4.660 4.340 -0.001 0.000 0.314 360 R C 1.657 178.066 176.300 0.182 0.000 1.053 360 R CA 0.114 56.331 56.100 0.194 0.000 0.931 360 R CB 0.529 30.960 30.300 0.219 0.000 1.024 360 R HN 0.808 nan 8.270 nan 0.000 0.457 361 G N 1.320 110.220 108.800 0.167 0.000 2.475 361 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.220 361 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.220 361 G C 1.416 176.393 174.900 0.129 0.000 1.125 361 G CA 1.210 46.420 45.100 0.183 0.000 0.755 361 G HN 0.673 nan 8.290 nan 0.000 0.565 362 S N 0.153 115.921 115.700 0.112 0.000 2.447 362 S HA 0.012 4.482 4.470 -0.001 0.000 0.233 362 S C 1.827 176.483 174.600 0.094 0.000 1.006 362 S CA 1.193 59.450 58.200 0.095 0.000 0.957 362 S CB -0.062 63.192 63.200 0.090 0.000 0.773 362 S HN 0.466 nan 8.310 nan 0.000 0.507 363 K N 0.058 120.522 120.400 0.106 0.000 2.358 363 K HA 0.355 4.675 4.320 -0.001 0.000 0.197 363 K C 0.251 176.901 176.600 0.083 0.000 1.025 363 K CA -0.074 56.271 56.287 0.097 0.000 1.104 363 K CB 0.123 32.688 32.500 0.109 0.000 0.855 363 K HN 0.450 nan 8.250 nan 0.000 0.531 364 M N 0.342 119.995 119.600 0.088 0.000 2.245 364 M HA 0.065 4.544 4.480 -0.001 0.000 0.292 364 M C 1.012 177.342 176.300 0.050 0.000 1.176 364 M CA 0.214 55.555 55.300 0.069 0.000 1.035 364 M CB 1.190 33.843 32.600 0.089 0.000 1.440 364 M HN -0.046 nan 8.290 nan 0.000 0.494 365 T N -2.116 112.454 114.554 0.028 0.000 3.252 365 T HA 0.397 4.747 4.350 -0.001 0.000 0.286 365 T C -0.098 174.608 174.700 0.011 0.000 1.013 365 T CA -0.419 61.690 62.100 0.015 0.000 0.914 365 T CB -0.123 68.741 68.868 -0.005 0.000 1.131 365 T HN 0.289 nan 8.240 nan 0.000 0.529 366 I N 2.760 123.343 120.570 0.023 0.000 2.331 366 I HA 0.357 4.527 4.170 -0.001 0.000 0.292 366 I C -0.157 175.978 176.117 0.031 0.000 0.998 366 I CA -0.989 60.323 61.300 0.021 0.000 1.267 366 I CB 0.837 38.845 38.000 0.013 0.000 1.386 366 I HN 0.179 nan 8.210 nan 0.000 0.476 367 D N 5.318 125.735 120.400 0.029 0.000 2.531 367 D HA 0.246 4.885 4.640 -0.001 0.000 0.239 367 D C 1.265 177.585 176.300 0.033 0.000 1.144 367 D CA 1.254 55.272 54.000 0.030 0.000 0.869 367 D CB 0.988 41.806 40.800 0.030 0.000 1.160 367 D HN 0.927 nan 8.370 nan 0.000 0.484 368 G N 2.382 111.204 108.800 0.038 0.000 2.258 368 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.233 368 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.233 368 G C 0.500 175.437 174.900 0.062 0.000 1.006 368 G CA -0.334 44.790 45.100 0.041 0.000 0.620 368 G HN 0.532 nan 8.290 nan 0.000 0.511 369 I N 3.077 123.693 120.570 0.077 0.000 2.371 369 I HA 0.419 4.589 4.170 -0.001 0.000 0.290 369 I C 1.194 177.375 176.117 0.105 0.000 1.028 369 I CA 0.255 61.633 61.300 0.130 0.000 1.345 369 I CB 1.231 39.328 38.000 0.163 0.000 1.407 369 I HN 0.349 nan 8.210 nan 0.000 0.501 370 T N 0.744 115.356 114.554 0.096 0.000 2.937 370 T HA 0.205 4.555 4.350 -0.001 0.000 0.283 370 T C 1.104 175.844 174.700 0.066 0.000 1.012 370 T CA -0.352 61.789 62.100 0.068 0.000 0.997 370 T CB 1.607 70.506 68.868 0.052 0.000 1.136 370 T HN 0.611 nan 8.240 nan 0.000 0.551 371 S N 0.172 115.908 115.700 0.059 0.000 2.474 371 S HA -0.100 4.370 4.470 -0.001 0.000 0.235 371 S C 1.472 176.111 174.600 0.064 0.000 0.997 371 S CA 0.730 58.969 58.200 0.064 0.000 0.949 371 S CB -0.815 62.421 63.200 0.059 0.000 0.766 371 S HN 0.696 nan 8.310 nan 0.000 0.517 372 N N 1.910 120.641 118.700 0.050 0.000 2.331 372 N HA 0.058 4.798 4.740 -0.001 0.000 0.180 372 N C -0.380 175.127 175.510 -0.006 0.000 1.019 372 N CA 0.754 53.833 53.050 0.048 0.000 0.881 372 N CB -0.154 38.357 38.487 0.040 0.000 0.972 372 N HN 0.455 nan 8.380 nan 0.000 0.435 373 D N 0.582 120.947 120.400 -0.059 0.000 2.348 373 D HA 0.175 4.815 4.640 -0.001 0.000 0.253 373 D C -0.011 176.071 176.300 -0.363 0.000 1.161 373 D CA 0.384 54.225 54.000 -0.264 0.000 0.876 373 D CB 1.257 41.907 40.800 -0.249 0.000 1.160 373 D HN 0.113 nan 8.370 nan 0.000 0.459 374 I N 2.268 122.526 120.570 -0.520 0.000 2.582 374 I HA 0.275 4.444 4.170 -0.001 0.000 0.292 374 I C -1.001 174.794 176.117 -0.537 0.000 1.066 374 I CA -0.888 60.199 61.300 -0.356 0.000 1.053 374 I CB 1.455 39.406 38.000 -0.082 0.000 1.241 374 I HN 0.186 nan 8.210 nan 0.000 0.421 375 Y N 4.686 124.979 120.300 -0.012 0.000 2.536 375 Y HA 0.572 5.122 4.550 -0.001 0.000 0.347 375 Y C -0.105 175.773 175.900 -0.036 0.000 1.000 375 Y CA -0.936 57.142 58.100 -0.037 0.000 1.051 375 Y CB 2.166 40.621 38.460 -0.008 0.000 1.259 375 Y HN 0.424 nan 8.280 nan 0.000 0.468 376 M N 3.964 123.642 119.600 0.130 0.000 2.149 376 M HA 0.552 5.031 4.480 -0.001 0.000 0.342 376 M C -1.950 174.434 176.300 0.140 0.000 1.068 376 M CA -0.288 55.084 55.300 0.120 0.000 0.991 376 M CB 0.494 33.121 32.600 0.044 0.000 1.596 376 M HN 0.605 nan 8.290 nan 0.000 0.439 377 L N 3.793 125.104 121.223 0.147 0.000 2.352 377 L HA 0.954 5.294 4.340 -0.001 0.000 0.269 377 L C 0.326 177.219 176.870 0.039 0.000 1.034 377 L CA -0.870 53.995 54.840 0.041 0.000 0.806 377 L CB 1.826 43.944 42.059 0.097 0.000 1.244 377 L HN 0.844 nan 8.230 nan 0.000 0.447 378 G N 0.419 108.971 108.800 -0.412 0.000 2.733 378 G HA2 0.662 4.621 3.960 -0.001 0.000 0.297 378 G HA3 0.662 4.621 3.960 -0.001 0.000 0.297 378 G C -2.094 172.137 174.900 -1.115 0.000 1.422 378 G CA -0.249 44.534 45.100 -0.529 0.000 0.942 378 G HN 0.330 nan 8.290 nan 0.000 0.510 379 Y N -0.680 119.443 120.300 -0.296 0.000 2.588 379 Y HA 0.742 5.292 4.550 -0.000 0.000 0.343 379 Y C -0.339 175.552 175.900 -0.015 0.000 1.065 379 Y CA -1.057 56.982 58.100 -0.102 0.000 1.038 379 Y CB 2.654 41.061 38.460 -0.089 0.000 1.297 379 Y HN 0.561 nan 8.280 nan 0.000 0.467 380 V N 1.075 121.104 119.914 0.193 0.000 2.925 380 V HA 0.851 4.971 4.120 -0.001 0.000 0.311 380 V C -1.194 174.760 176.094 -0.233 0.000 1.104 380 V CA -0.250 62.005 62.300 -0.075 0.000 0.954 380 V CB 2.128 33.867 31.823 -0.141 0.000 1.022 380 V HN 0.807 nan 8.190 nan 0.000 0.427 381 S N 3.571 118.986 115.700 -0.475 0.000 2.579 381 S HA 0.502 4.971 4.470 -0.001 0.000 0.272 381 S C 0.084 174.508 174.600 -0.294 0.000 1.141 381 S CA -0.668 57.184 58.200 -0.580 0.000 0.843 381 S CB 1.856 64.263 63.200 -1.321 0.000 1.122 381 S HN 0.820 nan 8.310 nan 0.000 0.468 382 N N 1.191 119.767 118.700 -0.206 0.000 2.467 382 N HA 0.155 4.894 4.740 -0.001 0.000 0.184 382 N C -0.376 175.156 175.510 0.036 0.000 1.106 382 N CA 0.354 53.371 53.050 -0.054 0.000 0.892 382 N CB 0.170 38.618 38.487 -0.064 0.000 0.969 382 N HN 0.382 nan 8.380 nan 0.000 0.454 383 S N 0.009 115.592 115.700 -0.195 0.000 2.549 383 S HA 0.253 4.722 4.470 -0.001 0.000 0.280 383 S C 0.849 174.863 174.600 -0.977 0.000 1.109 383 S CA -0.720 57.212 58.200 -0.446 0.000 0.905 383 S CB 2.503 65.498 63.200 -0.342 0.000 1.081 383 S HN 0.006 nan 8.310 nan 0.000 0.477 384 L N 2.886 123.128 121.223 -1.635 0.000 2.043 384 L HA -0.114 4.226 4.340 -0.001 0.000 0.212 384 L C 2.104 178.587 176.870 -0.645 0.000 1.075 384 L CA 2.594 56.514 54.840 -1.534 0.000 0.752 384 L CB -1.017 40.008 42.059 -1.722 0.000 0.891 384 L HN 0.930 nan 8.230 nan 0.000 0.432 385 T N -2.627 111.603 114.554 -0.541 0.000 3.169 385 T HA 0.562 4.911 4.350 -0.001 0.000 0.250 385 T C 0.861 175.439 174.700 -0.204 0.000 1.111 385 T CA 0.149 62.059 62.100 -0.317 0.000 1.010 385 T CB -0.756 67.925 68.868 -0.311 0.000 0.984 385 T HN 0.896 nan 8.240 nan 0.000 0.537 386 G N 2.168 110.770 108.800 -0.331 0.000 2.549 386 G HA2 0.070 4.030 3.960 -0.001 0.000 0.404 386 G HA3 0.070 4.030 3.960 -0.001 0.000 0.404 386 G C -2.985 171.732 174.900 -0.305 0.000 1.292 386 G CA -0.719 44.161 45.100 -0.368 0.000 0.935 386 G HN 0.413 nan 8.290 nan 0.000 0.512 387 P HA 0.524 nan 4.420 nan 0.000 0.278 387 P C -1.244 175.903 177.300 -0.255 0.000 1.238 387 P CA -0.156 62.848 63.100 -0.159 0.000 0.794 387 P CB 0.600 32.249 31.700 -0.086 0.000 0.955 388 Y N 1.002 121.234 120.300 -0.114 0.000 2.330 388 Y HA 0.347 4.897 4.550 -0.001 0.000 0.336 388 Y C 1.171 177.059 175.900 -0.020 0.000 1.036 388 Y CA 0.052 58.102 58.100 -0.084 0.000 1.125 388 Y CB 1.651 40.038 38.460 -0.123 0.000 1.194 388 Y HN 0.138 nan 8.280 nan 0.000 0.469 389 K N 4.465 124.956 120.400 0.152 0.000 2.221 389 K HA 0.505 4.825 4.320 -0.001 0.000 0.243 389 K C -2.855 173.890 176.600 0.243 0.000 0.968 389 K CA -2.211 54.169 56.287 0.156 0.000 0.846 389 K CB 1.424 33.957 32.500 0.055 0.000 1.141 389 K HN 0.275 nan 8.250 nan 0.000 0.434 390 P HA 0.111 nan 4.420 nan 0.000 0.275 390 P C -0.663 176.588 177.300 -0.081 0.000 1.227 390 P CA -0.180 62.945 63.100 0.042 0.000 0.781 390 P CB 0.464 32.193 31.700 0.049 0.000 0.906 391 L N 3.708 124.798 121.223 -0.222 0.000 2.397 391 L HA 0.171 4.510 4.340 -0.001 0.000 0.271 391 L C 0.870 177.666 176.870 -0.125 0.000 1.148 391 L CA -0.168 54.604 54.840 -0.113 0.000 0.825 391 L CB -0.148 41.855 42.059 -0.094 0.000 1.117 391 L HN 0.531 nan 8.230 nan 0.000 0.456 392 N N 3.137 121.805 118.700 -0.052 0.000 2.725 392 N HA -0.235 4.505 4.740 -0.001 0.000 0.249 392 N C 0.485 175.924 175.510 -0.118 0.000 1.103 392 N CA 1.250 54.254 53.050 -0.076 0.000 0.707 392 N CB -0.876 37.498 38.487 -0.189 0.000 1.043 392 N HN 0.829 nan 8.380 nan 0.000 0.553 393 K N -4.526 115.832 120.400 -0.069 0.000 3.495 393 K HA -0.302 4.017 4.320 -0.001 0.000 0.288 393 K C 1.216 177.777 176.600 -0.065 0.000 0.908 393 K CA 2.321 58.578 56.287 -0.051 0.000 1.231 393 K CB -1.796 30.681 32.500 -0.039 0.000 1.399 393 K HN 0.600 nan 8.250 nan 0.000 0.465 394 T N -4.339 110.137 114.554 -0.129 0.000 2.955 394 T HA 0.427 4.776 4.350 -0.001 0.000 0.251 394 T C 1.364 175.976 174.700 -0.148 0.000 1.002 394 T CA 1.092 63.114 62.100 -0.130 0.000 0.970 394 T CB 1.417 70.171 68.868 -0.191 0.000 1.091 394 T HN 0.747 nan 8.240 nan 0.000 0.495 395 G N 1.246 109.894 108.800 -0.255 0.000 2.259 395 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.217 395 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.217 395 G C -0.139 174.544 174.900 -0.363 0.000 1.001 395 G CA -0.171 44.666 45.100 -0.439 0.000 0.627 395 G HN 0.743 nan 8.290 nan 0.000 0.501 396 L N 2.022 123.057 121.223 -0.312 0.000 2.462 396 L HA 0.623 4.963 4.340 -0.001 0.000 0.272 396 L C 1.231 177.984 176.870 -0.196 0.000 1.166 396 L CA 0.777 55.455 54.840 -0.270 0.000 0.880 396 L CB 1.459 43.311 42.059 -0.346 0.000 1.142 396 L HN 0.142 nan 8.230 nan 0.000 0.473 397 V N 4.766 124.662 119.914 -0.030 0.000 3.029 397 V HA 0.280 4.400 4.120 -0.001 0.000 0.230 397 V C 0.367 176.545 176.094 0.140 0.000 1.254 397 V CA 0.053 62.409 62.300 0.093 0.000 1.276 397 V CB 0.136 32.050 31.823 0.151 0.000 1.080 397 V HN 0.587 nan 8.190 nan 0.000 0.495 398 L N 1.177 122.459 121.223 0.097 0.000 2.381 398 L HA 0.623 4.963 4.340 -0.001 0.000 0.268 398 L C -0.740 176.174 176.870 0.074 0.000 0.997 398 L CA -0.399 54.475 54.840 0.056 0.000 0.818 398 L CB 2.214 44.236 42.059 -0.062 0.000 1.310 398 L HN 0.035 nan 8.230 nan 0.000 0.416 399 K N 4.242 124.653 120.400 0.018 0.000 2.397 399 K HA 0.573 4.893 4.320 -0.001 0.000 0.253 399 K C -1.806 174.689 176.600 -0.174 0.000 0.932 399 K CA -0.527 55.724 56.287 -0.061 0.000 0.795 399 K CB 2.327 34.867 32.500 0.068 0.000 1.159 399 K HN 0.486 nan 8.250 nan 0.000 0.424 400 M N 4.712 124.158 119.600 -0.258 0.000 2.165 400 M HA 0.219 4.699 4.480 -0.001 0.000 0.283 400 M C -1.313 174.867 176.300 -0.199 0.000 0.978 400 M CA -0.297 54.874 55.300 -0.215 0.000 0.948 400 M CB 1.343 33.809 32.600 -0.222 0.000 1.599 400 M HN 0.672 nan 8.290 nan 0.000 0.450 401 D N 4.195 124.521 120.400 -0.123 0.000 2.599 401 D HA 0.213 4.852 4.640 -0.001 0.000 0.249 401 D C -0.088 176.219 176.300 0.012 0.000 1.313 401 D CA -0.121 53.839 54.000 -0.066 0.000 0.815 401 D CB -0.303 40.459 40.800 -0.063 0.000 1.077 401 D HN 0.513 nan 8.370 nan 0.000 0.492 402 L N 0.622 121.865 121.223 0.033 0.000 2.483 402 L HA 0.155 4.495 4.340 -0.001 0.000 0.276 402 L C 0.683 177.688 176.870 0.225 0.000 1.213 402 L CA -0.228 54.684 54.840 0.118 0.000 0.843 402 L CB 0.259 42.401 42.059 0.140 0.000 1.107 402 L HN -0.006 nan 8.230 nan 0.000 0.487 403 D N 2.593 123.098 120.400 0.176 0.000 2.525 403 D HA -0.009 4.630 4.640 -0.001 0.000 0.235 403 D C -1.530 174.880 176.300 0.183 0.000 1.137 403 D CA -0.782 53.313 54.000 0.159 0.000 0.868 403 D CB 1.020 41.891 40.800 0.118 0.000 1.180 403 D HN 0.250 nan 8.370 nan 0.000 0.465 404 P HA -0.153 nan 4.420 nan 0.000 0.218 404 P C 0.474 177.669 177.300 -0.176 0.000 1.146 404 P CA 0.926 63.836 63.100 -0.317 0.000 0.813 404 P CB 0.170 31.759 31.700 -0.185 0.000 0.778 405 N N -1.011 117.773 118.700 0.140 0.000 2.494 405 N HA -0.065 4.674 4.740 -0.001 0.000 0.182 405 N C 0.418 176.118 175.510 0.317 0.000 1.076 405 N CA 0.626 53.854 53.050 0.297 0.000 0.908 405 N CB -0.765 37.870 38.487 0.247 0.000 0.967 405 N HN 0.179 nan 8.380 nan 0.000 0.449 406 D N 0.753 121.281 120.400 0.212 0.000 2.417 406 D HA -0.059 4.580 4.640 -0.001 0.000 0.250 406 D C 1.348 177.778 176.300 0.217 0.000 1.166 406 D CA 0.033 54.153 54.000 0.200 0.000 0.881 406 D CB 1.505 42.423 40.800 0.196 0.000 1.164 406 D HN -0.167 nan 8.370 nan 0.000 0.467 407 V N 4.027 124.026 119.914 0.142 0.000 2.453 407 V HA -0.259 3.861 4.120 -0.001 0.000 0.252 407 V C 2.084 178.256 176.094 0.130 0.000 1.068 407 V CA 2.928 65.284 62.300 0.094 0.000 1.070 407 V CB -0.429 31.354 31.823 -0.066 0.000 0.664 407 V HN 0.832 nan 8.190 nan 0.000 0.461 408 T N -3.040 111.606 114.554 0.153 0.000 3.107 408 T HA 0.096 4.445 4.350 -0.001 0.000 0.249 408 T C 0.549 175.390 174.700 0.234 0.000 1.096 408 T CA -0.336 61.875 62.100 0.184 0.000 1.012 408 T CB -0.767 68.243 68.868 0.236 0.000 0.977 408 T HN 0.384 nan 8.240 nan 0.000 0.527 409 F N 4.522 124.513 119.950 0.067 0.000 2.579 409 F HA 0.227 4.753 4.527 -0.001 0.000 0.397 409 F C 0.629 176.427 175.800 -0.003 0.000 1.027 409 F CA 0.380 58.399 58.000 0.033 0.000 1.217 409 F CB 0.321 39.300 39.000 -0.036 0.000 0.986 409 F HN 0.302 nan 8.300 nan 0.000 0.551 410 T N 3.862 118.180 114.554 -0.393 0.000 2.924 410 T HA 0.580 4.929 4.350 -0.001 0.000 0.291 410 T C -1.417 172.912 174.700 -0.619 0.000 1.045 410 T CA -0.764 61.119 62.100 -0.362 0.000 1.015 410 T CB 2.027 70.857 68.868 -0.064 0.000 1.103 410 T HN 0.665 nan 8.240 nan 0.000 0.496 411 Y N -0.102 119.646 120.300 -0.921 0.000 2.609 411 Y HA 0.524 5.074 4.550 -0.001 0.000 0.336 411 Y C 0.578 176.067 175.900 -0.684 0.000 1.129 411 Y CA -0.153 57.484 58.100 -0.772 0.000 1.040 411 Y CB 2.021 40.117 38.460 -0.607 0.000 1.310 411 Y HN 1.050 nan 8.280 nan 0.000 0.460 412 S N 2.120 117.418 115.700 -0.669 0.000 3.695 412 S HA -0.226 4.244 4.470 -0.001 0.000 0.310 412 S C -0.847 173.687 174.600 -0.111 0.000 1.166 412 S CA 0.857 58.945 58.200 -0.186 0.000 0.882 412 S CB -2.151 61.223 63.200 0.291 0.000 0.949 412 S HN 0.880 nan 8.310 nan 0.000 0.540 413 H N -0.004 119.039 119.070 -0.045 0.000 3.064 413 H HA 0.418 4.973 4.556 -0.001 0.000 0.329 413 H C -0.225 175.178 175.328 0.125 0.000 1.020 413 H CA 1.394 57.458 56.048 0.026 0.000 1.402 413 H CB 0.209 29.961 29.762 -0.017 0.000 1.379 413 H HN 0.335 nan 8.280 nan 0.000 0.594 414 F N 1.235 121.192 119.950 0.011 0.000 2.605 414 F HA 0.502 5.029 4.527 -0.001 0.000 0.320 414 F C -1.143 174.599 175.800 -0.096 0.000 1.159 414 F CA -0.937 57.058 58.000 -0.010 0.000 0.999 414 F CB 1.160 40.196 39.000 0.060 0.000 1.258 414 F HN 0.675 nan 8.300 nan 0.000 0.464 415 A N 5.571 127.986 122.820 -0.675 0.000 2.269 415 A HA 0.636 4.956 4.320 -0.001 0.000 0.302 415 A C -1.217 176.014 177.584 -0.588 0.000 1.266 415 A CA -0.484 51.214 52.037 -0.564 0.000 0.894 415 A CB 0.301 18.922 19.000 -0.632 0.000 1.147 415 A HN 0.554 nan 8.150 nan 0.000 0.537 416 V N 6.310 126.018 119.914 -0.343 0.000 2.348 416 V HA 0.276 4.396 4.120 -0.001 0.000 0.270 416 V C -2.133 173.740 176.094 -0.369 0.000 1.037 416 V CA -1.566 60.599 62.300 -0.225 0.000 0.872 416 V CB 1.019 32.831 31.823 -0.019 0.000 1.002 416 V HN 0.758 nan 8.190 nan 0.000 0.464 417 P HA 0.190 nan 4.420 nan 0.000 0.269 417 P C -0.695 176.445 177.300 -0.267 0.000 1.215 417 P CA -0.179 62.550 63.100 -0.618 0.000 0.780 417 P CB 0.557 31.801 31.700 -0.759 0.000 0.898 418 Q N 0.538 120.221 119.800 -0.196 0.000 2.348 418 Q HA 0.459 4.798 4.340 -0.001 0.000 0.271 418 Q C 1.139 177.107 176.000 -0.054 0.000 1.067 418 Q CA -0.845 54.901 55.803 -0.096 0.000 0.839 418 Q CB 1.811 30.501 28.738 -0.080 0.000 1.354 418 Q HN 0.424 nan 8.270 nan 0.000 0.447 419 A N 2.039 124.849 122.820 -0.016 0.000 1.917 419 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 419 A C 0.694 178.280 177.584 0.003 0.000 1.182 419 A CA 2.025 54.066 52.037 0.006 0.000 0.633 419 A CB -0.061 18.953 19.000 0.024 0.000 0.819 419 A HN 0.650 nan 8.150 nan 0.000 0.448 420 K N -3.871 116.527 120.400 -0.004 0.000 2.533 420 K HA 0.553 4.873 4.320 -0.001 0.000 0.272 420 K C -0.049 176.546 176.600 -0.008 0.000 0.985 420 K CA -0.368 55.918 56.287 -0.001 0.000 0.876 420 K CB 1.005 33.508 32.500 0.006 0.000 1.452 420 K HN 1.475 nan 8.250 nan 0.000 0.439 421 G N 0.918 109.716 108.800 -0.003 0.000 2.631 421 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.504 421 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.504 421 G C -0.708 174.187 174.900 -0.008 0.000 1.306 421 G CA -0.225 44.872 45.100 -0.005 0.000 0.897 421 G HN 0.614 nan 8.290 nan 0.000 0.520 422 N N 1.041 119.735 118.700 -0.010 0.000 2.230 422 N HA 0.126 4.866 4.740 -0.001 0.000 0.202 422 N C 0.027 175.518 175.510 -0.031 0.000 1.119 422 N CA 0.106 53.148 53.050 -0.013 0.000 0.851 422 N CB 0.104 38.588 38.487 -0.005 0.000 0.990 422 N HN 0.458 nan 8.380 nan 0.000 0.497 423 N N 0.522 119.198 118.700 -0.039 0.000 2.361 423 N HA 0.293 5.033 4.740 -0.001 0.000 0.302 423 N C -0.124 175.332 175.510 -0.092 0.000 1.074 423 N CA -0.441 52.575 53.050 -0.057 0.000 0.850 423 N CB 2.735 41.197 38.487 -0.042 0.000 1.228 423 N HN -0.148 nan 8.380 nan 0.000 0.491 424 V N -1.192 118.647 119.914 -0.125 0.000 3.096 424 V HA 0.679 4.799 4.120 -0.001 0.000 0.319 424 V C -0.113 175.866 176.094 -0.193 0.000 1.103 424 V CA -0.735 61.452 62.300 -0.188 0.000 1.016 424 V CB 1.642 33.315 31.823 -0.251 0.000 1.090 424 V HN 0.239 nan 8.190 nan 0.000 0.449 425 V N 3.568 123.356 119.914 -0.211 0.000 2.398 425 V HA 0.442 4.561 4.120 -0.001 0.000 0.286 425 V C -0.153 175.772 176.094 -0.282 0.000 1.026 425 V CA -0.469 61.705 62.300 -0.211 0.000 0.868 425 V CB 1.285 33.028 31.823 -0.133 0.000 0.982 425 V HN 0.685 nan 8.190 nan 0.000 0.443 426 I N 5.017 125.310 120.570 -0.461 0.000 2.312 426 I HA 0.292 4.462 4.170 -0.001 0.000 0.291 426 I C 0.789 176.719 176.117 -0.312 0.000 1.031 426 I CA 0.144 61.136 61.300 -0.513 0.000 1.293 426 I CB 1.129 38.504 38.000 -1.041 0.000 1.403 426 I HN 0.728 nan 8.210 nan 0.000 0.484 427 T N 2.932 117.432 114.554 -0.089 0.000 2.928 427 T HA 0.816 5.165 4.350 -0.001 0.000 0.284 427 T C 0.081 174.796 174.700 0.025 0.000 1.008 427 T CA -0.581 61.504 62.100 -0.026 0.000 1.057 427 T CB 1.989 70.847 68.868 -0.016 0.000 1.018 427 T HN 0.690 nan 8.240 nan 0.000 0.493 428 S N 0.590 116.286 115.700 -0.008 0.000 2.611 428 S HA 0.553 5.022 4.470 -0.001 0.000 0.268 428 S C -1.275 173.343 174.600 0.031 0.000 1.156 428 S CA -1.259 56.894 58.200 -0.078 0.000 0.817 428 S CB 0.469 63.464 63.200 -0.341 0.000 1.122 428 S HN 1.186 nan 8.310 nan 0.000 0.466 429 Y N 0.430 120.728 120.300 -0.004 0.000 2.376 429 Y HA 0.823 5.373 4.550 -0.001 0.000 0.325 429 Y C -0.234 175.688 175.900 0.037 0.000 1.199 429 Y CA -1.237 56.901 58.100 0.064 0.000 1.206 429 Y CB 1.003 39.558 38.460 0.158 0.000 1.229 429 Y HN 0.932 nan 8.280 nan 0.000 0.480 430 M N 3.851 123.566 119.600 0.191 0.000 2.383 430 M HA 0.563 5.042 4.480 -0.001 0.000 0.325 430 M C -1.311 175.111 176.300 0.203 0.000 1.092 430 M CA -0.068 55.284 55.300 0.087 0.000 0.961 430 M CB 1.627 34.211 32.600 -0.027 0.000 1.672 430 M HN 1.022 nan 8.290 nan 0.000 0.438 431 T N 2.182 116.858 114.554 0.202 0.000 0.571 431 T HA -0.128 4.222 4.350 -0.001 0.000 0.771 431 T C -0.775 173.972 174.700 0.079 0.000 0.992 431 T CA 0.041 62.232 62.100 0.152 0.000 4.060 431 T CB -1.221 67.734 68.868 0.144 0.000 2.294 431 T HN 1.006 nan 8.240 nan 0.000 0.396 432 N N 1.873 120.400 118.700 -0.289 0.000 2.454 432 N HA 0.208 4.948 4.740 -0.001 0.000 0.254 432 N C 0.668 175.946 175.510 -0.387 0.000 1.228 432 N CA -0.276 52.407 53.050 -0.613 0.000 0.900 432 N CB 0.441 37.902 38.487 -1.710 0.000 1.089 432 N HN 0.406 nan 8.380 nan 0.000 0.449 433 R N 1.331 121.628 120.500 -0.339 0.000 2.538 433 R HA 0.050 4.389 4.340 -0.001 0.000 0.282 433 R C 1.212 177.460 176.300 -0.087 0.000 1.009 433 R CA 0.749 56.670 56.100 -0.298 0.000 1.063 433 R CB 0.033 29.985 30.300 -0.580 0.000 0.945 433 R HN 0.920 nan 8.270 nan 0.000 0.414 434 G N 2.162 110.936 108.800 -0.043 0.000 2.166 434 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.260 434 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.260 434 G C 0.371 175.293 174.900 0.036 0.000 0.986 434 G CA 0.145 45.243 45.100 -0.004 0.000 0.683 434 G HN 0.562 nan 8.290 nan 0.000 0.527 435 F N -0.563 119.216 119.950 -0.285 0.000 2.219 435 F HA 0.355 4.882 4.527 -0.001 0.000 0.294 435 F C 1.179 176.574 175.800 -0.675 0.000 1.086 435 F CA 0.326 58.007 58.000 -0.533 0.000 1.330 435 F CB -0.035 38.560 39.000 -0.675 0.000 1.047 435 F HN 0.214 nan 8.300 nan 0.000 0.495 436 Y N -1.714 118.655 120.300 0.114 0.000 2.425 436 Y HA 0.550 5.100 4.550 -0.001 0.000 0.344 436 Y C 0.862 176.773 175.900 0.018 0.000 0.969 436 Y CA -1.266 56.862 58.100 0.047 0.000 1.052 436 Y CB 1.290 39.782 38.460 0.054 0.000 1.215 436 Y HN -0.117 nan 8.280 nan 0.000 0.451 437 A N 0.981 123.891 122.820 0.151 0.000 1.933 437 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 437 A C 1.211 178.838 177.584 0.071 0.000 1.175 437 A CA 2.207 54.290 52.037 0.077 0.000 0.628 437 A CB -0.249 18.781 19.000 0.050 0.000 0.814 437 A HN 0.801 nan 8.150 nan 0.000 0.444 438 D N -1.254 119.196 120.400 0.084 0.000 2.367 438 D HA 0.126 4.766 4.640 -0.001 0.000 0.207 438 D C -0.225 176.097 176.300 0.037 0.000 1.034 438 D CA 0.447 54.472 54.000 0.042 0.000 0.861 438 D CB 0.417 41.229 40.800 0.020 0.000 0.943 438 D HN 0.133 nan 8.370 nan 0.000 0.515 439 K N 0.828 121.277 120.400 0.082 0.000 2.521 439 K HA 0.423 4.743 4.320 -0.001 0.000 0.248 439 K C -0.290 176.375 176.600 0.108 0.000 0.978 439 K CA -0.686 55.641 56.287 0.067 0.000 0.947 439 K CB 1.736 34.248 32.500 0.020 0.000 1.165 439 K HN -0.005 nan 8.250 nan 0.000 0.445 440 Q N 0.367 120.195 119.800 0.046 0.000 2.212 440 Q HA 0.449 4.789 4.340 -0.001 0.000 0.238 440 Q C 0.116 176.133 176.000 0.028 0.000 0.955 440 Q CA -0.221 55.599 55.803 0.030 0.000 0.906 440 Q CB 1.084 29.813 28.738 -0.014 0.000 1.215 440 Q HN 0.606 nan 8.270 nan 0.000 0.478 441 S N 0.562 116.279 115.700 0.028 0.000 2.546 441 S HA 0.246 4.716 4.470 -0.001 0.000 0.290 441 S C -0.040 174.550 174.600 -0.017 0.000 1.290 441 S CA 0.075 58.314 58.200 0.065 0.000 1.069 441 S CB 0.169 63.389 63.200 0.032 0.000 0.846 441 S HN 0.562 nan 8.310 nan 0.000 0.495 442 T N 1.738 116.295 114.554 0.004 0.000 2.787 442 T HA 0.560 4.909 4.350 -0.001 0.000 0.297 442 T C -1.309 173.363 174.700 -0.046 0.000 1.221 442 T CA -0.790 61.213 62.100 -0.162 0.000 1.006 442 T CB 0.163 68.946 68.868 -0.142 0.000 1.328 442 T HN 0.222 nan 8.240 nan 0.000 0.509 443 F N 2.474 122.322 119.950 -0.170 0.000 2.541 443 F HA 0.514 5.041 4.527 -0.001 0.000 0.378 443 F C 1.300 177.017 175.800 -0.138 0.000 1.068 443 F CA -1.035 56.857 58.000 -0.181 0.000 1.199 443 F CB -0.488 38.340 39.000 -0.287 0.000 1.091 443 F HN 0.669 nan 8.300 nan 0.000 0.555 444 A N 6.257 129.110 122.820 0.055 0.000 2.406 444 A HA 0.433 4.752 4.320 -0.001 0.000 0.243 444 A C -2.316 175.181 177.584 -0.145 0.000 1.082 444 A CA -1.395 50.554 52.037 -0.147 0.000 0.786 444 A CB -0.495 18.374 19.000 -0.219 0.000 1.029 444 A HN 0.479 nan 8.150 nan 0.000 0.495 445 P HA 0.104 nan 4.420 nan 0.000 0.263 445 P C -0.266 177.069 177.300 0.058 0.000 1.195 445 P CA 0.376 63.420 63.100 -0.094 0.000 0.762 445 P CB 0.514 32.162 31.700 -0.087 0.000 0.799 446 S N 2.818 118.585 115.700 0.111 0.000 2.614 446 S HA 0.644 5.114 4.470 -0.001 0.000 0.265 446 S C 0.075 174.868 174.600 0.321 0.000 1.303 446 S CA -0.074 58.202 58.200 0.126 0.000 1.000 446 S CB -0.112 63.091 63.200 0.006 0.000 0.935 446 S HN 0.495 nan 8.310 nan 0.000 0.551 447 F N -1.583 118.428 119.950 0.102 0.000 2.745 447 F HA 0.695 5.221 4.527 -0.001 0.000 0.316 447 F C -1.726 174.091 175.800 0.029 0.000 1.155 447 F CA -1.516 56.535 58.000 0.084 0.000 0.937 447 F CB 0.732 39.804 39.000 0.119 0.000 1.361 447 F HN 0.255 nan 8.300 nan 0.000 0.472 448 L N 2.364 123.678 121.223 0.151 0.000 2.307 448 L HA 0.603 4.942 4.340 -0.001 0.000 0.282 448 L C -1.113 175.787 176.870 0.050 0.000 1.051 448 L CA -1.023 53.825 54.840 0.013 0.000 0.804 448 L CB 1.710 43.788 42.059 0.032 0.000 1.197 448 L HN 0.635 nan 8.230 nan 0.000 0.431 449 L N 4.188 125.372 121.223 -0.064 0.000 2.319 449 L HA 0.378 4.718 4.340 -0.001 0.000 0.281 449 L C -0.116 176.726 176.870 -0.045 0.000 1.005 449 L CA -0.012 54.807 54.840 -0.035 0.000 0.828 449 L CB 1.317 43.316 42.059 -0.101 0.000 1.227 449 L HN 0.534 nan 8.230 nan 0.000 0.415 450 N N 5.807 124.496 118.700 -0.019 0.000 2.497 450 N HA 0.320 5.060 4.740 -0.001 0.000 0.271 450 N C -1.202 174.288 175.510 -0.033 0.000 1.142 450 N CA -0.038 52.997 53.050 -0.025 0.000 0.965 450 N CB 0.675 39.154 38.487 -0.014 0.000 1.077 450 N HN 0.614 nan 8.380 nan 0.000 0.462 451 I N 1.692 122.228 120.570 -0.057 0.000 2.478 451 I HA 0.330 4.500 4.170 -0.001 0.000 0.287 451 I C -0.171 175.913 176.117 -0.054 0.000 1.042 451 I CA -0.680 60.556 61.300 -0.106 0.000 1.067 451 I CB 1.795 39.624 38.000 -0.285 0.000 1.233 451 I HN 0.448 nan 8.210 nan 0.000 0.431 452 K N 4.024 124.427 120.400 0.005 0.000 2.535 452 K HA 0.777 5.096 4.320 -0.001 0.000 0.250 452 K C 0.240 176.905 176.600 0.109 0.000 0.948 452 K CA -0.128 56.194 56.287 0.059 0.000 0.796 452 K CB 1.329 33.853 32.500 0.040 0.000 1.216 452 K HN 1.146 nan 8.250 nan 0.000 0.432 453 G N 1.220 110.115 108.800 0.158 0.000 2.629 453 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.313 453 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.313 453 G C 0.946 175.968 174.900 0.203 0.000 1.217 453 G CA 2.223 47.411 45.100 0.147 0.000 0.994 453 G HN 2.067 nan 8.290 nan 0.000 0.549 454 K N 0.212 120.690 120.400 0.130 0.000 2.576 454 K HA 0.657 4.977 4.320 -0.001 0.000 0.209 454 K C 0.334 176.999 176.600 0.108 0.000 1.049 454 K CA 0.747 57.110 56.287 0.126 0.000 1.140 454 K CB 0.450 32.986 32.500 0.061 0.000 0.871 454 K HN 0.765 nan 8.250 nan 0.000 0.479 455 K N 0.601 121.069 120.400 0.114 0.000 2.426 455 K HA 0.485 4.804 4.320 -0.001 0.000 0.251 455 K C -0.791 175.864 176.600 0.093 0.000 0.941 455 K CA -0.450 55.898 56.287 0.101 0.000 0.808 455 K CB 2.353 34.906 32.500 0.088 0.000 1.265 455 K HN 0.432 nan 8.250 nan 0.000 0.432 456 T N -1.882 112.749 114.554 0.128 0.000 2.906 456 T HA 0.725 5.075 4.350 -0.001 0.000 0.295 456 T C -0.784 173.978 174.700 0.104 0.000 1.075 456 T CA -0.831 61.330 62.100 0.102 0.000 1.005 456 T CB 1.605 70.543 68.868 0.118 0.000 1.136 456 T HN 0.542 nan 8.240 nan 0.000 0.498 457 S N 0.226 115.944 115.700 0.030 0.000 2.533 457 S HA 0.583 5.052 4.470 -0.001 0.000 0.271 457 S C -0.733 173.858 174.600 -0.015 0.000 1.143 457 S CA -0.922 57.252 58.200 -0.043 0.000 0.891 457 S CB 1.031 64.173 63.200 -0.096 0.000 1.105 457 S HN 0.842 nan 8.310 nan 0.000 0.468 458 V N 2.409 122.310 119.914 -0.022 0.000 2.655 458 V HA 0.155 4.274 4.120 -0.001 0.000 0.300 458 V C 0.256 176.353 176.094 0.005 0.000 1.044 458 V CA -0.346 61.978 62.300 0.040 0.000 1.095 458 V CB 1.057 32.887 31.823 0.012 0.000 0.952 458 V HN 0.771 nan 8.190 nan 0.000 0.485 459 V N 5.573 125.516 119.914 0.049 0.000 2.439 459 V HA 0.136 4.256 4.120 -0.001 0.000 0.271 459 V C 0.553 176.650 176.094 0.005 0.000 1.040 459 V CA -0.658 61.655 62.300 0.020 0.000 1.002 459 V CB 0.895 32.738 31.823 0.034 0.000 1.000 459 V HN 0.859 nan 8.190 nan 0.000 0.477 460 K N 4.907 125.291 120.400 -0.027 0.000 2.504 460 K HA -0.091 4.229 4.320 -0.001 0.000 0.278 460 K C 0.380 176.964 176.600 -0.026 0.000 1.025 460 K CA 0.697 56.959 56.287 -0.043 0.000 1.093 460 K CB -0.432 32.042 32.500 -0.043 0.000 0.873 460 K HN 0.738 nan 8.250 nan 0.000 0.483 461 D N 2.306 122.682 120.400 -0.041 0.000 2.686 461 D HA -0.167 4.472 4.640 -0.001 0.000 0.235 461 D C -0.496 175.813 176.300 0.015 0.000 1.160 461 D CA 1.532 55.519 54.000 -0.022 0.000 0.645 461 D CB -1.418 39.370 40.800 -0.020 0.000 1.039 461 D HN 0.547 nan 8.370 nan 0.000 0.423 462 S N -1.392 114.334 115.700 0.043 0.000 2.601 462 S HA 0.310 4.780 4.470 -0.001 0.000 0.244 462 S C 0.657 175.345 174.600 0.148 0.000 1.001 462 S CA -0.670 57.582 58.200 0.087 0.000 0.984 462 S CB 0.125 63.387 63.200 0.102 0.000 0.842 462 S HN 0.317 nan 8.310 nan 0.000 0.474 463 I N 2.357 123.010 120.570 0.139 0.000 2.618 463 I HA 0.174 4.344 4.170 -0.001 0.000 0.284 463 I C 0.303 176.516 176.117 0.161 0.000 1.146 463 I CA 0.006 61.432 61.300 0.211 0.000 1.425 463 I CB 0.574 38.697 38.000 0.206 0.000 1.383 463 I HN 0.272 nan 8.210 nan 0.000 0.562 464 L N 4.829 126.155 121.223 0.171 0.000 2.558 464 L HA 0.473 4.813 4.340 -0.001 0.000 0.260 464 L C 0.395 177.330 176.870 0.108 0.000 1.130 464 L CA -1.113 53.796 54.840 0.114 0.000 1.049 464 L CB 0.310 42.424 42.059 0.092 0.000 1.758 464 L HN 0.427 nan 8.230 nan 0.000 0.555 465 E N 0.587 120.842 120.200 0.091 0.000 2.392 465 E HA 0.067 4.416 4.350 -0.001 0.000 0.256 465 E C -0.787 175.869 176.600 0.094 0.000 1.145 465 E CA -0.117 56.339 56.400 0.094 0.000 0.929 465 E CB 0.351 30.112 29.700 0.102 0.000 0.998 465 E HN 0.334 nan 8.360 nan 0.000 0.442 466 Q N -0.095 119.765 119.800 0.099 0.000 2.244 466 Q HA 0.217 4.556 4.340 -0.001 0.000 0.278 466 Q C 0.774 176.855 176.000 0.135 0.000 1.093 466 Q CA 0.868 56.731 55.803 0.101 0.000 0.916 466 Q CB 0.143 28.949 28.738 0.114 0.000 1.159 466 Q HN 0.855 nan 8.270 nan 0.000 0.384 467 G N 2.516 111.290 108.800 -0.043 0.000 2.159 467 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.256 467 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.256 467 G C 0.109 174.916 174.900 -0.155 0.000 0.977 467 G CA 0.217 45.053 45.100 -0.439 0.000 0.652 467 G HN 0.608 nan 8.290 nan 0.000 0.531 468 Q N -0.131 119.689 119.800 0.034 0.000 2.311 468 Q HA 0.522 4.862 4.340 -0.001 0.000 0.272 468 Q C 1.444 177.449 176.000 0.007 0.000 1.012 468 Q CA -0.220 55.638 55.803 0.092 0.000 0.891 468 Q CB 0.328 29.116 28.738 0.083 0.000 1.201 468 Q HN 0.450 nan 8.270 nan 0.000 0.391 469 L N 2.476 123.705 121.223 0.010 0.000 2.408 469 L HA 0.166 4.505 4.340 -0.001 0.000 0.215 469 L C 0.842 177.664 176.870 -0.079 0.000 1.081 469 L CA 0.406 55.206 54.840 -0.066 0.000 0.840 469 L CB 0.349 42.327 42.059 -0.134 0.000 1.002 469 L HN 0.704 nan 8.230 nan 0.000 0.468 470 T N -4.885 109.636 114.554 -0.055 0.000 2.916 470 T HA 0.417 4.767 4.350 -0.001 0.000 0.292 470 T C 0.822 175.520 174.700 -0.003 0.000 1.055 470 T CA -0.646 61.434 62.100 -0.034 0.000 1.009 470 T CB 2.376 71.234 68.868 -0.017 0.000 1.118 470 T HN -0.256 nan 8.240 nan 0.000 0.497 471 V N 0.984 120.893 119.914 -0.008 0.000 2.323 471 V HA -0.064 4.055 4.120 -0.001 0.000 0.244 471 V C 1.603 177.706 176.094 0.016 0.000 1.041 471 V CA 1.141 63.443 62.300 0.003 0.000 1.025 471 V CB -0.855 30.965 31.823 -0.006 0.000 0.656 471 V HN 0.897 nan 8.190 nan 0.000 0.451 472 N N 0.262 118.974 118.700 0.020 0.000 2.513 472 N HA 0.490 5.230 4.740 -0.001 0.000 0.268 472 N C -0.039 175.496 175.510 0.042 0.000 1.180 472 N CA 0.469 53.535 53.050 0.027 0.000 0.948 472 N CB 1.125 39.630 38.487 0.029 0.000 1.083 472 N HN 0.691 nan 8.380 nan 0.000 0.455 473 K N 0.000 120.417 120.400 0.028 0.000 2.780 473 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 473 K CA 0.000 56.300 56.287 0.022 0.000 0.838 473 K CB 0.000 32.507 32.500 0.012 0.000 1.064 473 K HN 0.000 nan 8.250 nan 0.000 0.543