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 3nay_1_A DATA FIRST_RESID 76 DATA SEQUENCE KKRPEDFKFG KILGEGSFST VVLARELATS REYAIKILEK RHIIKENKVP DATA SEQUENCE YVTRERDVMS RLDHPFFVKL YFTFQDDEKL YFGLSYAKNG ELLKYIRKIG DATA SEQUENCE SFDETCTRFY TAEIVSALEY LHGKGIIHRD LKPENILLNE DMHIQITDFG DATA SEQUENCE TAKVLSXXXX XXXXNXFVGT AQYVSPELLT EKSACKSSDL WALGCIIYQL DATA SEQUENCE VAGLPPFRAG NEYLIFQKII KLEYDFPEKF FPKARDLVEK LLVLDATKRL DATA SEQUENCE GCEEMEGYGP LKAHPFFESV TWENLHQQTP PKLTAYL 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 76 K HA 0.000 nan 4.320 nan 0.000 0.191 76 K C 0.000 176.517 176.600 -0.138 0.000 0.988 76 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 76 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 77 K N 1.948 122.214 120.400 -0.225 0.000 2.107 77 K HA 0.501 4.819 4.320 -0.002 0.000 0.251 77 K C -0.106 176.085 176.600 -0.681 0.000 1.012 77 K CA -0.756 55.256 56.287 -0.458 0.000 0.920 77 K CB 0.872 33.026 32.500 -0.577 0.000 1.033 77 K HN 0.656 nan 8.250 nan 0.000 0.478 78 R N -0.473 119.514 120.500 -0.854 0.000 2.799 78 R HA 0.287 4.626 4.340 -0.002 0.000 0.270 78 R C -2.484 173.362 176.300 -0.756 0.000 1.010 78 R CA -1.944 53.657 56.100 -0.831 0.000 0.916 78 R CB 0.699 30.808 30.300 -0.318 0.000 1.228 78 R HN 0.175 nan 8.270 nan 0.000 0.469 79 P HA -0.176 nan 4.420 nan 0.000 0.218 79 P C 0.261 177.697 177.300 0.226 0.000 1.146 79 P CA 1.372 64.505 63.100 0.055 0.000 0.813 79 P CB 0.249 31.939 31.700 -0.017 0.000 0.778 80 E N -0.214 120.005 120.200 0.032 0.000 2.274 80 E HA -0.118 4.231 4.350 -0.002 0.000 0.194 80 E C 1.388 177.936 176.600 -0.086 0.000 0.996 80 E CA 0.809 57.214 56.400 0.009 0.000 0.840 80 E CB -0.759 28.920 29.700 -0.034 0.000 0.772 80 E HN 0.262 nan 8.360 nan 0.000 0.491 81 D N -0.515 119.746 120.400 -0.232 0.000 2.350 81 D HA -0.034 4.604 4.640 -0.002 0.000 0.216 81 D C -0.360 175.503 176.300 -0.728 0.000 0.968 81 D CA 0.749 54.436 54.000 -0.522 0.000 0.894 81 D CB 0.057 40.386 40.800 -0.784 0.000 0.909 81 D HN 0.108 nan 8.370 nan 0.000 0.520 82 F N -0.174 119.667 119.950 -0.183 0.000 2.561 82 F HA 0.352 4.877 4.527 -0.002 0.000 0.321 82 F C 0.531 176.199 175.800 -0.220 0.000 1.065 82 F CA -1.283 56.561 58.000 -0.260 0.000 0.934 82 F CB 1.768 40.460 39.000 -0.512 0.000 1.215 82 F HN -0.519 nan 8.300 nan 0.000 0.471 83 K N 2.857 123.237 120.400 -0.033 0.000 2.334 83 K HA 0.432 4.750 4.320 -0.002 0.000 0.265 83 K C -1.468 175.109 176.600 -0.040 0.000 1.039 83 K CA -0.415 55.886 56.287 0.023 0.000 0.920 83 K CB 0.398 32.913 32.500 0.025 0.000 1.160 83 K HN 0.464 nan 8.250 nan 0.000 0.451 84 F N 2.404 122.433 119.950 0.131 0.000 2.504 84 F HA 0.229 4.754 4.527 -0.003 0.000 0.369 84 F C 1.337 177.179 175.800 0.070 0.000 1.082 84 F CA 0.504 58.569 58.000 0.107 0.000 1.216 84 F CB 1.203 40.269 39.000 0.111 0.000 1.108 84 F HN 0.687 nan 8.300 nan 0.000 0.554 85 G N 2.764 111.668 108.800 0.175 0.000 3.194 85 G HA2 0.323 4.281 3.960 -0.002 0.000 0.160 85 G HA3 0.323 4.281 3.960 -0.002 0.000 0.160 85 G C -0.743 174.218 174.900 0.101 0.000 1.267 85 G CA -0.902 44.259 45.100 0.102 0.000 0.962 85 G HN 0.575 nan 8.290 nan 0.000 0.612 86 K N -0.225 120.211 120.400 0.060 0.000 2.355 86 K HA 0.318 4.637 4.320 -0.002 0.000 0.270 86 K C -0.786 175.854 176.600 0.067 0.000 1.003 86 K CA -0.305 56.017 56.287 0.059 0.000 0.957 86 K CB 1.133 33.662 32.500 0.049 0.000 0.939 86 K HN 0.116 nan 8.250 nan 0.000 0.482 87 I N 3.992 124.599 120.570 0.062 0.000 2.436 87 I HA -0.065 4.104 4.170 -0.002 0.000 0.289 87 I C 1.035 177.188 176.117 0.060 0.000 1.083 87 I CA 0.035 61.370 61.300 0.058 0.000 1.372 87 I CB 0.565 38.588 38.000 0.038 0.000 1.408 87 I HN 0.648 nan 8.210 nan 0.000 0.516 88 L N 5.637 126.904 121.223 0.073 0.000 2.127 88 L HA 0.334 4.673 4.340 -0.002 0.000 0.203 88 L C 1.151 178.060 176.870 0.065 0.000 1.080 88 L CA 0.286 55.181 54.840 0.091 0.000 0.768 88 L CB -0.521 41.622 42.059 0.140 0.000 0.924 88 L HN 0.748 nan 8.230 nan 0.000 0.444 89 G N -0.777 108.051 108.800 0.046 0.000 2.646 89 G HA2 0.534 4.493 3.960 -0.002 0.000 0.291 89 G HA3 0.534 4.493 3.960 -0.002 0.000 0.291 89 G C -1.875 173.024 174.900 -0.002 0.000 1.445 89 G CA -0.365 44.747 45.100 0.021 0.000 0.814 89 G HN -0.103 nan 8.290 nan 0.000 0.495 90 E N -1.024 119.163 120.200 -0.021 0.000 2.248 90 E HA 0.614 4.963 4.350 -0.002 0.000 0.267 90 E C 0.308 176.865 176.600 -0.072 0.000 0.877 90 E CA -0.444 55.928 56.400 -0.046 0.000 0.759 90 E CB 2.229 31.907 29.700 -0.037 0.000 1.182 90 E HN 0.741 nan 8.360 nan 0.000 0.418 91 G N 0.126 108.852 108.800 -0.123 0.000 2.705 91 G HA2 0.240 4.198 3.960 -0.002 0.000 0.299 91 G HA3 0.240 4.198 3.960 -0.002 0.000 0.299 91 G C 0.754 175.543 174.900 -0.184 0.000 1.315 91 G CA -0.177 44.806 45.100 -0.195 0.000 1.045 91 G HN 0.555 nan 8.290 nan 0.000 0.517 92 S N -0.932 114.630 115.700 -0.230 0.000 2.399 92 S HA -0.096 4.373 4.470 -0.002 0.000 0.231 92 S C 1.179 175.833 174.600 0.091 0.000 1.022 92 S CA 1.812 59.982 58.200 -0.050 0.000 0.983 92 S CB -0.377 62.846 63.200 0.039 0.000 0.803 92 S HN 1.001 nan 8.310 nan 0.000 0.480 93 F N 0.641 120.609 119.950 0.030 0.000 2.936 93 F HA 0.583 5.108 4.527 -0.003 0.000 0.334 93 F C -0.015 175.763 175.800 -0.037 0.000 1.170 93 F CA -0.674 57.353 58.000 0.045 0.000 1.104 93 F CB -0.087 39.074 39.000 0.268 0.000 1.216 93 F HN 0.235 nan 8.300 nan 0.000 0.518 94 S N -0.522 115.048 115.700 -0.216 0.000 2.661 94 S HA 0.886 5.355 4.470 -0.002 0.000 0.285 94 S C -0.727 173.791 174.600 -0.137 0.000 1.138 94 S CA -0.592 57.506 58.200 -0.170 0.000 0.855 94 S CB 2.291 65.352 63.200 -0.231 0.000 1.136 94 S HN 0.084 nan 8.310 nan 0.000 0.484 95 T N 1.050 115.542 114.554 -0.102 0.000 2.921 95 T HA 0.570 4.919 4.350 -0.002 0.000 0.297 95 T C -1.251 173.433 174.700 -0.026 0.000 1.013 95 T CA -0.546 61.517 62.100 -0.063 0.000 0.990 95 T CB 1.546 70.376 68.868 -0.062 0.000 1.023 95 T HN 0.632 nan 8.240 nan 0.000 0.447 96 V N 3.595 123.515 119.914 0.011 0.000 2.347 96 V HA 0.554 4.673 4.120 -0.002 0.000 0.280 96 V C -0.224 175.920 176.094 0.084 0.000 1.021 96 V CA -0.597 61.737 62.300 0.057 0.000 0.847 96 V CB 1.456 33.319 31.823 0.067 0.000 0.990 96 V HN 0.720 nan 8.190 nan 0.000 0.444 97 V N 5.697 125.687 119.914 0.127 0.000 2.628 97 V HA 0.455 4.573 4.120 -0.002 0.000 0.306 97 V C -0.250 175.921 176.094 0.128 0.000 1.045 97 V CA -0.852 61.542 62.300 0.158 0.000 0.905 97 V CB 2.057 34.041 31.823 0.268 0.000 0.997 97 V HN 0.697 nan 8.190 nan 0.000 0.436 98 L N 4.412 125.661 121.223 0.044 0.000 2.360 98 L HA 0.702 5.040 4.340 -0.002 0.000 0.276 98 L C 0.226 177.068 176.870 -0.046 0.000 1.121 98 L CA 0.533 55.313 54.840 -0.101 0.000 0.845 98 L CB 0.447 42.358 42.059 -0.246 0.000 1.143 98 L HN 0.838 nan 8.230 nan 0.000 0.452 99 A N 6.062 128.837 122.820 -0.075 0.000 2.414 99 A HA 0.758 5.076 4.320 -0.002 0.000 0.306 99 A C -0.753 176.855 177.584 0.040 0.000 1.054 99 A CA -0.814 51.146 52.037 -0.128 0.000 0.724 99 A CB 1.101 19.843 19.000 -0.431 0.000 1.267 99 A HN 0.733 nan 8.150 nan 0.000 0.418 100 R N 1.555 122.087 120.500 0.053 0.000 2.343 100 R HA 0.331 4.669 4.340 -0.002 0.000 0.320 100 R C -0.609 175.759 176.300 0.114 0.000 0.956 100 R CA -0.341 55.817 56.100 0.097 0.000 0.836 100 R CB 1.008 31.320 30.300 0.020 0.000 1.151 100 R HN 0.877 nan 8.270 nan 0.000 0.450 101 E N 4.502 124.788 120.200 0.143 0.000 2.351 101 E HA -0.027 4.321 4.350 -0.002 0.000 0.266 101 E C 0.862 177.360 176.600 -0.170 0.000 1.031 101 E CA -0.093 56.201 56.400 -0.176 0.000 0.911 101 E CB 0.762 30.399 29.700 -0.106 0.000 0.986 101 E HN 0.652 nan 8.360 nan 0.000 0.446 102 L N 4.058 125.132 121.223 -0.248 0.000 1.990 102 L HA -0.284 4.054 4.340 -0.002 0.000 0.213 102 L C 2.384 179.174 176.870 -0.134 0.000 1.072 102 L CA 1.598 56.341 54.840 -0.161 0.000 0.755 102 L CB -0.669 41.291 42.059 -0.165 0.000 0.889 102 L HN 0.679 nan 8.230 nan 0.000 0.432 103 A N 0.240 122.958 122.820 -0.170 0.000 1.851 103 A HA -0.260 4.058 4.320 -0.002 0.000 0.216 103 A C 2.405 179.940 177.584 -0.082 0.000 1.195 103 A CA 2.894 54.856 52.037 -0.125 0.000 0.622 103 A CB -1.077 17.832 19.000 -0.150 0.000 0.831 103 A HN 0.550 nan 8.150 nan 0.000 0.444 104 T N -6.113 108.398 114.554 -0.072 0.000 3.044 104 T HA 0.220 4.569 4.350 -0.002 0.000 0.255 104 T C 0.967 175.657 174.700 -0.017 0.000 1.073 104 T CA 1.289 63.371 62.100 -0.030 0.000 1.125 104 T CB 0.227 69.094 68.868 -0.002 0.000 0.908 104 T HN 0.999 nan 8.240 nan 0.000 0.480 105 S N -0.030 115.658 115.700 -0.019 0.000 2.931 105 S HA -0.152 4.317 4.470 -0.002 0.000 0.271 105 S C 0.271 174.876 174.600 0.009 0.000 1.309 105 S CA 0.070 58.266 58.200 -0.007 0.000 1.181 105 S CB -1.432 61.762 63.200 -0.009 0.000 1.435 105 S HN 0.743 nan 8.310 nan 0.000 0.670 106 R N 1.494 122.011 120.500 0.029 0.000 2.491 106 R HA 0.244 4.583 4.340 -0.002 0.000 0.283 106 R C 0.176 176.481 176.300 0.008 0.000 1.072 106 R CA 0.117 56.212 56.100 -0.007 0.000 1.048 106 R CB 0.416 30.714 30.300 -0.004 0.000 0.983 106 R HN 0.480 nan 8.270 nan 0.000 0.450 107 E N 2.547 122.676 120.200 -0.118 0.000 2.249 107 E HA 0.196 4.544 4.350 -0.002 0.000 0.280 107 E C -1.119 175.315 176.600 -0.278 0.000 1.016 107 E CA -0.167 56.171 56.400 -0.103 0.000 0.830 107 E CB 1.142 30.789 29.700 -0.088 0.000 1.081 107 E HN 0.373 nan 8.360 nan 0.000 0.395 108 Y N -0.188 120.142 120.300 0.050 0.000 2.553 108 Y HA 0.462 5.010 4.550 -0.003 0.000 0.347 108 Y C -0.266 175.644 175.900 0.016 0.000 1.019 108 Y CA -1.061 57.092 58.100 0.087 0.000 1.032 108 Y CB 1.988 40.539 38.460 0.150 0.000 1.284 108 Y HN 0.539 nan 8.280 nan 0.000 0.466 109 A N 3.629 126.599 122.820 0.251 0.000 2.253 109 A HA 0.660 4.978 4.320 -0.002 0.000 0.316 109 A C -0.813 176.872 177.584 0.169 0.000 1.327 109 A CA -0.443 51.700 52.037 0.178 0.000 0.917 109 A CB -0.503 18.637 19.000 0.233 0.000 1.162 109 A HN 0.676 nan 8.150 nan 0.000 0.535 110 I N 2.701 123.358 120.570 0.145 0.000 2.315 110 I HA 0.240 4.409 4.170 -0.002 0.000 0.291 110 I C 0.502 176.705 176.117 0.143 0.000 1.006 110 I CA -0.398 60.986 61.300 0.140 0.000 1.265 110 I CB 1.501 39.604 38.000 0.173 0.000 1.387 110 I HN 0.619 nan 8.210 nan 0.000 0.475 111 K N 8.006 128.466 120.400 0.100 0.000 2.276 111 K HA 0.526 4.844 4.320 -0.002 0.000 0.285 111 K C -0.992 175.543 176.600 -0.107 0.000 1.062 111 K CA -0.390 55.923 56.287 0.044 0.000 0.918 111 K CB 0.714 33.296 32.500 0.138 0.000 1.055 111 K HN 0.552 nan 8.250 nan 0.000 0.477 112 I N 5.487 125.963 120.570 -0.156 0.000 2.404 112 I HA 0.302 4.471 4.170 -0.002 0.000 0.293 112 I C -0.945 174.997 176.117 -0.291 0.000 0.992 112 I CA -1.111 59.983 61.300 -0.343 0.000 1.149 112 I CB 1.381 39.189 38.000 -0.321 0.000 1.315 112 I HN 0.382 nan 8.210 nan 0.000 0.446 113 L N 5.567 126.575 121.223 -0.357 0.000 2.381 113 L HA 0.399 4.737 4.340 -0.002 0.000 0.274 113 L C 0.084 176.841 176.870 -0.189 0.000 0.988 113 L CA -0.416 54.319 54.840 -0.175 0.000 0.824 113 L CB 1.677 43.684 42.059 -0.087 0.000 1.263 113 L HN 0.514 nan 8.230 nan 0.000 0.410 114 E N 3.019 123.163 120.200 -0.094 0.000 2.265 114 E HA 0.049 4.398 4.350 -0.002 0.000 0.272 114 E C 0.386 176.983 176.600 -0.004 0.000 1.067 114 E CA -0.009 56.350 56.400 -0.068 0.000 0.900 114 E CB 0.862 30.540 29.700 -0.037 0.000 1.017 114 E HN 0.513 nan 8.360 nan 0.000 0.431 115 K N 3.299 123.676 120.400 -0.039 0.000 2.074 115 K HA -0.235 4.084 4.320 -0.002 0.000 0.209 115 K C 2.085 178.689 176.600 0.007 0.000 1.048 115 K CA 1.248 57.524 56.287 -0.018 0.000 0.926 115 K CB -0.028 32.459 32.500 -0.021 0.000 0.713 115 K HN 0.400 nan 8.250 nan 0.000 0.444 116 R N 0.517 121.028 120.500 0.019 0.000 2.096 116 R HA -0.218 4.121 4.340 -0.002 0.000 0.240 116 R C 2.356 178.679 176.300 0.040 0.000 1.139 116 R CA 1.737 57.853 56.100 0.026 0.000 0.952 116 R CB -0.381 29.938 30.300 0.031 0.000 0.854 116 R HN 0.426 nan 8.270 nan 0.000 0.436 117 H N -0.032 119.025 119.070 -0.023 0.000 2.321 117 H HA -0.115 4.439 4.556 -0.002 0.000 0.300 117 H C 2.064 177.366 175.328 -0.044 0.000 1.087 117 H CA 1.931 57.969 56.048 -0.016 0.000 1.319 117 H CB 0.083 29.850 29.762 0.009 0.000 1.379 117 H HN 0.166 nan 8.280 nan 0.000 0.501 118 I N 0.933 121.501 120.570 -0.005 0.000 2.315 118 I HA -0.253 3.916 4.170 -0.002 0.000 0.248 118 I C 2.440 178.474 176.117 -0.137 0.000 1.117 118 I CA 0.532 61.767 61.300 -0.110 0.000 1.404 118 I CB -0.295 37.689 38.000 -0.027 0.000 1.071 118 I HN 0.298 nan 8.210 nan 0.000 0.419 119 I N 0.027 120.546 120.570 -0.085 0.000 2.233 119 I HA -0.219 3.950 4.170 -0.002 0.000 0.243 119 I C 2.426 178.485 176.117 -0.096 0.000 1.093 119 I CA 1.345 62.601 61.300 -0.074 0.000 1.380 119 I CB -1.205 36.771 38.000 -0.040 0.000 1.067 119 I HN 0.226 nan 8.210 nan 0.000 0.413 120 K N 0.737 121.072 120.400 -0.109 0.000 2.032 120 K HA -0.163 4.155 4.320 -0.002 0.000 0.209 120 K C 1.501 178.008 176.600 -0.155 0.000 1.048 120 K CA 1.136 57.354 56.287 -0.115 0.000 0.927 120 K CB 0.021 32.459 32.500 -0.103 0.000 0.712 120 K HN 0.298 nan 8.250 nan 0.000 0.441 121 E N 0.504 120.553 120.200 -0.253 0.000 2.465 121 E HA -0.002 4.347 4.350 -0.002 0.000 0.191 121 E C -0.461 176.033 176.600 -0.177 0.000 1.053 121 E CA -0.061 56.193 56.400 -0.243 0.000 0.869 121 E CB -0.310 29.153 29.700 -0.394 0.000 0.977 121 E HN 0.262 nan 8.360 nan 0.000 0.483 122 N N 1.224 119.829 118.700 -0.158 0.000 2.725 122 N HA -0.165 4.574 4.740 -0.002 0.000 0.251 122 N C 0.434 175.844 175.510 -0.167 0.000 1.031 122 N CA 0.458 53.428 53.050 -0.135 0.000 0.720 122 N CB -0.436 37.991 38.487 -0.100 0.000 0.930 122 N HN 0.024 nan 8.380 nan 0.000 0.543 123 K N -0.469 119.796 120.400 -0.224 0.000 2.404 123 K HA 0.203 4.521 4.320 -0.002 0.000 0.194 123 K C 1.471 177.961 176.600 -0.184 0.000 1.023 123 K CA 0.143 56.259 56.287 -0.285 0.000 1.094 123 K CB 0.352 32.385 32.500 -0.778 0.000 0.841 123 K HN 0.211 nan 8.250 nan 0.000 0.523 124 V N 2.085 121.920 119.914 -0.132 0.000 2.278 124 V HA -0.219 3.900 4.120 -0.002 0.000 0.251 124 V C -0.863 175.198 176.094 -0.055 0.000 1.062 124 V CA 1.975 64.239 62.300 -0.059 0.000 1.038 124 V CB -1.390 30.405 31.823 -0.048 0.000 0.646 124 V HN 0.174 nan 8.190 nan 0.000 0.447 125 P HA -0.137 nan 4.420 nan 0.000 0.219 125 P C 1.255 178.474 177.300 -0.135 0.000 1.146 125 P CA 1.393 64.387 63.100 -0.175 0.000 0.808 125 P CB -0.110 31.416 31.700 -0.289 0.000 0.779 126 Y N -1.070 119.229 120.300 -0.002 0.000 2.220 126 Y HA -0.112 4.436 4.550 -0.003 0.000 0.291 126 Y C 2.418 178.398 175.900 0.133 0.000 1.129 126 Y CA 0.642 58.784 58.100 0.070 0.000 1.161 126 Y CB -1.492 37.066 38.460 0.164 0.000 0.997 126 Y HN -0.246 nan 8.280 nan 0.000 0.522 127 V N -0.629 119.467 119.914 0.303 0.000 2.295 127 V HA -0.302 3.817 4.120 -0.002 0.000 0.246 127 V C 2.182 178.384 176.094 0.181 0.000 1.049 127 V CA 2.445 64.930 62.300 0.308 0.000 1.024 127 V CB -1.149 30.847 31.823 0.288 0.000 0.648 127 V HN 0.431 nan 8.190 nan 0.000 0.447 128 T N -0.266 114.350 114.554 0.104 0.000 2.708 128 T HA -0.259 4.090 4.350 -0.002 0.000 0.266 128 T C 2.046 176.755 174.700 0.015 0.000 1.037 128 T CA 1.926 64.051 62.100 0.042 0.000 1.146 128 T CB -0.270 68.605 68.868 0.011 0.000 0.865 128 T HN 0.338 nan 8.240 nan 0.000 0.435 129 R N 1.162 121.681 120.500 0.032 0.000 2.073 129 R HA -0.070 4.269 4.340 -0.002 0.000 0.234 129 R C 2.392 178.704 176.300 0.020 0.000 1.134 129 R CA 1.798 57.912 56.100 0.022 0.000 0.952 129 R CB -0.300 30.031 30.300 0.051 0.000 0.850 129 R HN 0.508 nan 8.270 nan 0.000 0.433 130 E N -0.289 119.945 120.200 0.057 0.000 2.077 130 E HA -0.229 4.119 4.350 -0.002 0.000 0.193 130 E C 2.105 178.650 176.600 -0.092 0.000 0.989 130 E CA 1.155 57.575 56.400 0.034 0.000 0.800 130 E CB 0.013 29.758 29.700 0.074 0.000 0.746 130 E HN 0.252 nan 8.360 nan 0.000 0.452 131 R N 0.344 120.754 120.500 -0.150 0.000 2.073 131 R HA -0.178 4.161 4.340 -0.002 0.000 0.234 131 R C 2.147 178.358 176.300 -0.148 0.000 1.134 131 R CA 1.961 57.924 56.100 -0.228 0.000 0.952 131 R CB -0.239 29.964 30.300 -0.161 0.000 0.850 131 R HN 0.205 nan 8.270 nan 0.000 0.433 132 D N -0.508 119.834 120.400 -0.097 0.000 2.078 132 D HA -0.140 4.499 4.640 -0.002 0.000 0.193 132 D C 1.783 178.007 176.300 -0.126 0.000 0.990 132 D CA 1.674 55.620 54.000 -0.090 0.000 0.827 132 D CB -0.126 40.636 40.800 -0.064 0.000 0.975 132 D HN 0.015 nan 8.370 nan 0.000 0.451 133 V N 0.642 120.473 119.914 -0.140 0.000 2.231 133 V HA -0.313 3.805 4.120 -0.002 0.000 0.248 133 V C 2.745 178.649 176.094 -0.316 0.000 1.054 133 V CA 2.223 64.383 62.300 -0.233 0.000 1.015 133 V CB -0.614 31.066 31.823 -0.238 0.000 0.638 133 V HN 0.354 nan 8.190 nan 0.000 0.444 134 M N 0.822 120.263 119.600 -0.265 0.000 2.202 134 M HA -0.161 4.318 4.480 -0.002 0.000 0.262 134 M C 2.354 178.533 176.300 -0.201 0.000 1.063 134 M CA 2.161 57.316 55.300 -0.242 0.000 1.097 134 M CB -0.678 31.836 32.600 -0.143 0.000 1.382 134 M HN 0.639 nan 8.290 nan 0.000 0.413 135 S N 0.083 115.681 115.700 -0.171 0.000 2.481 135 S HA -0.063 4.405 4.470 -0.002 0.000 0.231 135 S C 1.729 176.260 174.600 -0.115 0.000 0.996 135 S CA 0.609 58.733 58.200 -0.127 0.000 0.942 135 S CB -0.339 62.801 63.200 -0.100 0.000 0.768 135 S HN 0.492 nan 8.310 nan 0.000 0.520 136 R N 0.527 120.940 120.500 -0.146 0.000 2.127 136 R HA 0.327 4.665 4.340 -0.002 0.000 0.217 136 R C 0.131 176.361 176.300 -0.117 0.000 1.074 136 R CA 0.280 56.298 56.100 -0.136 0.000 0.991 136 R CB -0.327 29.871 30.300 -0.171 0.000 0.895 136 R HN 0.391 nan 8.270 nan 0.000 0.450 137 L N 1.134 122.262 121.223 -0.158 0.000 2.371 137 L HA 0.266 4.605 4.340 -0.002 0.000 0.272 137 L C -0.074 176.767 176.870 -0.048 0.000 1.124 137 L CA -0.117 54.673 54.840 -0.082 0.000 0.816 137 L CB 0.659 42.537 42.059 -0.302 0.000 1.129 137 L HN -0.015 nan 8.230 nan 0.000 0.448 138 D N 2.103 122.502 120.400 -0.002 0.000 2.411 138 D HA 0.178 4.816 4.640 -0.002 0.000 0.239 138 D C -1.499 174.677 176.300 -0.207 0.000 1.307 138 D CA -0.239 53.718 54.000 -0.072 0.000 0.930 138 D CB 0.674 41.457 40.800 -0.028 0.000 1.395 138 D HN 0.596 nan 8.370 nan 0.000 0.536 139 H N 2.247 121.089 119.070 -0.379 0.000 3.038 139 H HA 0.275 4.830 4.556 -0.002 0.000 0.362 139 H C -2.173 172.972 175.328 -0.306 0.000 1.167 139 H CA -1.209 54.526 56.048 -0.523 0.000 1.197 139 H CB 2.611 31.821 29.762 -0.920 0.000 1.840 139 H HN 0.038 nan 8.280 nan 0.000 0.540 140 P HA -0.052 nan 4.420 nan 0.000 0.222 140 P C 0.639 177.844 177.300 -0.159 0.000 1.147 140 P CA 0.874 63.641 63.100 -0.554 0.000 0.790 140 P CB 0.034 31.125 31.700 -1.015 0.000 0.780 141 F N -2.024 117.959 119.950 0.056 0.000 2.692 141 F HA 0.290 4.815 4.527 -0.003 0.000 0.303 141 F C 0.527 176.094 175.800 -0.388 0.000 1.114 141 F CA -0.840 57.110 58.000 -0.082 0.000 1.361 141 F CB -0.969 37.968 39.000 -0.105 0.000 1.063 141 F HN -0.206 nan 8.300 nan 0.000 0.550 142 F N -1.436 118.665 119.950 0.253 0.000 2.551 142 F HA 0.487 5.012 4.527 -0.003 0.000 0.316 142 F C 0.064 175.959 175.800 0.159 0.000 1.089 142 F CA -1.582 56.552 58.000 0.224 0.000 0.915 142 F CB 1.292 40.396 39.000 0.173 0.000 1.186 142 F HN -0.518 nan 8.300 nan 0.000 0.456 143 V N 3.091 123.213 119.914 0.347 0.000 2.599 143 V HA 0.001 4.120 4.120 -0.002 0.000 0.300 143 V C 0.213 176.402 176.094 0.158 0.000 1.034 143 V CA -0.115 62.323 62.300 0.229 0.000 1.115 143 V CB 0.820 32.773 31.823 0.216 0.000 0.934 143 V HN 0.612 nan 8.190 nan 0.000 0.485 144 K N 5.048 125.456 120.400 0.013 0.000 2.143 144 K HA 0.451 4.770 4.320 -0.002 0.000 0.272 144 K C -0.688 175.703 176.600 -0.347 0.000 1.001 144 K CA -0.658 55.494 56.287 -0.226 0.000 0.915 144 K CB 1.002 33.240 32.500 -0.436 0.000 1.047 144 K HN 0.588 nan 8.250 nan 0.000 0.458 145 L N 6.201 127.226 121.223 -0.329 0.000 2.255 145 L HA 0.189 4.528 4.340 -0.002 0.000 0.289 145 L C -0.359 176.304 176.870 -0.345 0.000 1.046 145 L CA -0.235 54.442 54.840 -0.272 0.000 0.816 145 L CB 0.442 42.376 42.059 -0.209 0.000 1.197 145 L HN 0.920 nan 8.230 nan 0.000 0.427 146 Y N 5.567 125.800 120.300 -0.112 0.000 2.301 146 Y HA 0.056 4.605 4.550 -0.002 0.000 0.295 146 Y C 0.255 176.193 175.900 0.063 0.000 1.119 146 Y CA 0.498 58.577 58.100 -0.036 0.000 1.162 146 Y CB 0.305 38.769 38.460 0.007 0.000 1.046 146 Y HN 0.597 nan 8.280 nan 0.000 0.538 147 F N -2.655 117.444 119.950 0.248 0.000 2.773 147 F HA 0.607 5.132 4.527 -0.002 0.000 0.314 147 F C -0.933 175.005 175.800 0.229 0.000 1.160 147 F CA -1.595 56.536 58.000 0.220 0.000 0.920 147 F CB 1.081 40.229 39.000 0.246 0.000 1.323 147 F HN -0.286 nan 8.300 nan 0.000 0.457 148 T N -0.125 114.751 114.554 0.538 0.000 2.952 148 T HA 0.841 5.190 4.350 -0.002 0.000 0.305 148 T C -1.311 173.667 174.700 0.463 0.000 1.064 148 T CA -0.607 61.764 62.100 0.452 0.000 1.008 148 T CB 1.846 70.998 68.868 0.474 0.000 1.078 148 T HN 1.373 nan 8.240 nan 0.000 0.459 149 F N -0.046 120.113 119.950 0.349 0.000 2.715 149 F HA 0.868 5.393 4.527 -0.002 0.000 0.318 149 F C -1.114 174.864 175.800 0.297 0.000 1.141 149 F CA -1.274 56.877 58.000 0.252 0.000 0.950 149 F CB 1.563 40.664 39.000 0.168 0.000 1.374 149 F HN 0.898 nan 8.300 nan 0.000 0.477 150 Q N 0.197 120.305 119.800 0.513 0.000 2.482 150 Q HA 0.618 4.956 4.340 -0.002 0.000 0.286 150 Q C -2.356 173.873 176.000 0.382 0.000 1.007 150 Q CA -0.945 55.105 55.803 0.413 0.000 0.801 150 Q CB 3.115 31.969 28.738 0.193 0.000 1.455 150 Q HN 0.780 nan 8.270 nan 0.000 0.398 151 D N -0.216 120.391 120.400 0.345 0.000 2.727 151 D HA 0.270 4.909 4.640 -0.002 0.000 0.264 151 D C -0.060 176.324 176.300 0.140 0.000 1.101 151 D CA -0.421 53.720 54.000 0.235 0.000 1.122 151 D CB 0.317 41.278 40.800 0.269 0.000 1.390 151 D HN 0.415 nan 8.370 nan 0.000 0.606 152 D N -0.687 119.773 120.400 0.101 0.000 2.123 152 D HA -0.130 4.509 4.640 -0.002 0.000 0.196 152 D C 1.325 177.650 176.300 0.042 0.000 0.992 152 D CA 1.715 55.752 54.000 0.062 0.000 0.833 152 D CB 0.034 40.864 40.800 0.050 0.000 0.954 152 D HN 0.551 nan 8.370 nan 0.000 0.455 153 E N -0.050 120.173 120.200 0.038 0.000 2.162 153 E HA 0.164 4.513 4.350 -0.002 0.000 0.193 153 E C 0.427 176.997 176.600 -0.051 0.000 0.953 153 E CA 0.503 56.903 56.400 -0.001 0.000 0.849 153 E CB 0.197 29.894 29.700 -0.004 0.000 0.810 153 E HN 0.064 nan 8.360 nan 0.000 0.470 154 K N 0.447 120.798 120.400 -0.081 0.000 2.281 154 K HA 0.522 4.840 4.320 -0.002 0.000 0.242 154 K C -1.102 175.299 176.600 -0.331 0.000 0.971 154 K CA -0.669 55.436 56.287 -0.304 0.000 0.834 154 K CB 2.175 34.310 32.500 -0.609 0.000 1.181 154 K HN -0.066 nan 8.250 nan 0.000 0.435 155 L N 3.100 124.024 121.223 -0.499 0.000 2.313 155 L HA 0.487 4.826 4.340 -0.002 0.000 0.283 155 L C -1.629 174.765 176.870 -0.792 0.000 1.013 155 L CA -0.753 53.816 54.840 -0.452 0.000 0.816 155 L CB 0.702 42.539 42.059 -0.370 0.000 1.236 155 L HN 0.642 nan 8.230 nan 0.000 0.419 156 Y N 3.996 123.923 120.300 -0.621 0.000 2.409 156 Y HA 0.513 5.062 4.550 -0.002 0.000 0.343 156 Y C -0.688 174.820 175.900 -0.653 0.000 0.973 156 Y CA -0.723 56.942 58.100 -0.725 0.000 1.064 156 Y CB 1.863 39.703 38.460 -1.033 0.000 1.207 156 Y HN 0.294 nan 8.280 nan 0.000 0.452 157 F N 1.206 121.077 119.950 -0.131 0.000 2.445 157 F HA 0.528 5.053 4.527 -0.002 0.000 0.348 157 F C 0.585 176.251 175.800 -0.223 0.000 1.125 157 F CA -1.868 56.046 58.000 -0.143 0.000 0.983 157 F CB 1.618 40.576 39.000 -0.070 0.000 1.198 157 F HN 0.631 nan 8.300 nan 0.000 0.436 158 G N 5.111 113.706 108.800 -0.342 0.000 2.394 158 G HA2 0.519 4.478 3.960 -0.002 0.000 0.298 158 G HA3 0.519 4.478 3.960 -0.002 0.000 0.298 158 G C -0.551 174.152 174.900 -0.328 0.000 1.087 158 G CA -0.209 44.390 45.100 -0.835 0.000 1.035 158 G HN 0.525 nan 8.290 nan 0.000 0.420 159 L N 1.614 122.885 121.223 0.080 0.000 2.286 159 L HA 0.510 4.849 4.340 -0.002 0.000 0.265 159 L C 0.692 177.840 176.870 0.463 0.000 1.012 159 L CA -1.105 53.874 54.840 0.232 0.000 0.818 159 L CB 1.948 44.103 42.059 0.160 0.000 1.337 159 L HN 0.486 nan 8.230 nan 0.000 0.438 160 S N -0.611 115.354 115.700 0.442 0.000 2.572 160 S HA 0.168 4.637 4.470 -0.002 0.000 0.279 160 S C -0.697 174.105 174.600 0.337 0.000 1.341 160 S CA -0.389 58.083 58.200 0.454 0.000 1.043 160 S CB 0.340 63.762 63.200 0.370 0.000 0.887 160 S HN 0.387 nan 8.310 nan 0.000 0.516 161 Y N 1.677 122.051 120.300 0.123 0.000 2.336 161 Y HA 0.472 5.020 4.550 -0.003 0.000 0.335 161 Y C -0.029 175.928 175.900 0.095 0.000 1.046 161 Y CA -1.831 56.324 58.100 0.092 0.000 1.198 161 Y CB 0.354 38.841 38.460 0.045 0.000 1.182 161 Y HN 0.822 nan 8.280 nan 0.000 0.502 162 A N 7.488 130.273 122.820 -0.057 0.000 2.969 162 A HA 0.265 4.583 4.320 -0.002 0.000 0.328 162 A C 1.456 178.795 177.584 -0.409 0.000 1.355 162 A CA -0.560 51.384 52.037 -0.155 0.000 1.018 162 A CB -0.313 18.699 19.000 0.019 0.000 1.159 162 A HN 1.020 nan 8.150 nan 0.000 0.505 163 K N 1.354 121.254 120.400 -0.834 0.000 2.163 163 K HA -0.220 4.098 4.320 -0.002 0.000 0.210 163 K C 0.852 177.315 176.600 -0.229 0.000 1.048 163 K CA 2.134 57.940 56.287 -0.802 0.000 0.928 163 K CB -0.005 32.184 32.500 -0.519 0.000 0.716 163 K HN 0.660 nan 8.250 nan 0.000 0.459 164 N N 0.189 118.832 118.700 -0.094 0.000 2.383 164 N HA 0.043 4.781 4.740 -0.002 0.000 0.192 164 N C 0.652 176.252 175.510 0.151 0.000 1.141 164 N CA 0.885 53.980 53.050 0.075 0.000 0.851 164 N CB 0.629 39.179 38.487 0.106 0.000 0.976 164 N HN 0.453 nan 8.380 nan 0.000 0.465 165 G N 1.442 110.284 108.800 0.071 0.000 2.598 165 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.244 165 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.244 165 G C -0.676 174.284 174.900 0.100 0.000 1.302 165 G CA -0.463 44.682 45.100 0.076 0.000 0.903 165 G HN 0.377 nan 8.290 nan 0.000 0.575 166 E N 0.093 120.334 120.200 0.068 0.000 2.354 166 E HA 0.389 4.737 4.350 -0.002 0.000 0.269 166 E C 1.420 178.098 176.600 0.129 0.000 1.036 166 E CA -0.293 56.146 56.400 0.064 0.000 0.876 166 E CB 1.605 31.319 29.700 0.022 0.000 1.009 166 E HN 0.619 nan 8.360 nan 0.000 0.416 167 L N 3.764 125.050 121.223 0.106 0.000 2.187 167 L HA -0.180 4.159 4.340 -0.002 0.000 0.213 167 L C 1.841 178.794 176.870 0.139 0.000 1.100 167 L CA 1.370 56.290 54.840 0.133 0.000 0.765 167 L CB -0.327 41.736 42.059 0.006 0.000 0.904 167 L HN 0.666 nan 8.230 nan 0.000 0.437 168 L N -0.043 121.215 121.223 0.059 0.000 2.083 168 L HA -0.217 4.121 4.340 -0.002 0.000 0.209 168 L C 2.537 179.429 176.870 0.037 0.000 1.083 168 L CA 1.889 56.754 54.840 0.040 0.000 0.752 168 L CB -0.936 41.134 42.059 0.019 0.000 0.899 168 L HN 0.369 nan 8.230 nan 0.000 0.433 169 K N -1.102 119.288 120.400 -0.016 0.000 2.103 169 K HA -0.242 4.077 4.320 -0.002 0.000 0.207 169 K C 2.059 178.543 176.600 -0.193 0.000 1.048 169 K CA 2.052 58.250 56.287 -0.148 0.000 0.930 169 K CB -0.372 31.965 32.500 -0.270 0.000 0.716 169 K HN 0.458 nan 8.250 nan 0.000 0.444 170 Y N 0.511 120.847 120.300 0.061 0.000 2.337 170 Y HA -0.011 4.538 4.550 -0.003 0.000 0.293 170 Y C 2.155 178.201 175.900 0.244 0.000 1.123 170 Y CA 0.614 58.780 58.100 0.110 0.000 1.201 170 Y CB -0.110 38.402 38.460 0.087 0.000 1.011 170 Y HN -0.029 nan 8.280 nan 0.000 0.545 171 I N -0.272 120.490 120.570 0.320 0.000 2.252 171 I HA -0.285 3.883 4.170 -0.002 0.000 0.245 171 I C 2.370 178.577 176.117 0.150 0.000 1.102 171 I CA 1.337 62.759 61.300 0.204 0.000 1.385 171 I CB -0.282 37.727 38.000 0.015 0.000 1.064 171 I HN 0.125 nan 8.210 nan 0.000 0.414 172 R N 0.531 121.085 120.500 0.090 0.000 2.075 172 R HA -0.163 4.175 4.340 -0.002 0.000 0.232 172 R C 2.338 178.667 176.300 0.049 0.000 1.126 172 R CA 1.103 57.234 56.100 0.051 0.000 0.963 172 R CB -0.297 30.013 30.300 0.017 0.000 0.858 172 R HN 0.318 nan 8.270 nan 0.000 0.435 173 K N 1.247 121.672 120.400 0.042 0.000 2.025 173 K HA -0.142 4.177 4.320 -0.002 0.000 0.207 173 K C 2.056 178.696 176.600 0.067 0.000 1.049 173 K CA 1.704 58.008 56.287 0.027 0.000 0.933 173 K CB 0.014 32.504 32.500 -0.017 0.000 0.714 173 K HN 0.256 nan 8.250 nan 0.000 0.438 174 I N -3.211 117.436 120.570 0.129 0.000 3.939 174 I HA 0.290 4.459 4.170 -0.002 0.000 0.313 174 I C 0.818 177.027 176.117 0.154 0.000 1.274 174 I CA 0.495 61.870 61.300 0.124 0.000 1.301 174 I CB 0.773 38.821 38.000 0.079 0.000 1.105 174 I HN 0.307 nan 8.210 nan 0.000 0.427 175 G N 1.225 110.137 108.800 0.186 0.000 2.525 175 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.248 175 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.248 175 G C -0.141 174.899 174.900 0.234 0.000 1.238 175 G CA -0.070 45.123 45.100 0.155 0.000 0.926 175 G HN 0.502 nan 8.290 nan 0.000 0.574 176 S N 0.806 116.599 115.700 0.156 0.000 2.702 176 S HA 0.332 4.801 4.470 -0.002 0.000 0.314 176 S C 0.127 174.947 174.600 0.365 0.000 1.244 176 S CA 0.265 58.562 58.200 0.161 0.000 1.058 176 S CB -0.159 63.093 63.200 0.087 0.000 0.783 176 S HN 0.535 nan 8.310 nan 0.000 0.503 177 F N 2.930 122.929 119.950 0.081 0.000 2.377 177 F HA 0.291 4.816 4.527 -0.002 0.000 0.328 177 F C 1.023 176.970 175.800 0.246 0.000 1.094 177 F CA -2.108 55.976 58.000 0.139 0.000 1.093 177 F CB 0.503 39.578 39.000 0.124 0.000 1.214 177 F HN 0.528 nan 8.300 nan 0.000 0.518 178 D N 0.422 121.057 120.400 0.393 0.000 2.398 178 D HA 0.003 4.641 4.640 -0.002 0.000 0.247 178 D C 0.755 177.150 176.300 0.159 0.000 1.227 178 D CA -0.190 54.023 54.000 0.355 0.000 0.980 178 D CB 0.342 41.296 40.800 0.257 0.000 1.106 178 D HN 0.697 nan 8.370 nan 0.000 0.493 179 E N -0.773 119.211 120.200 -0.360 0.000 2.110 179 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 179 E C 1.686 178.142 176.600 -0.240 0.000 0.988 179 E CA 1.402 57.405 56.400 -0.661 0.000 0.804 179 E CB 0.026 29.049 29.700 -1.129 0.000 0.745 179 E HN 0.595 nan 8.360 nan 0.000 0.458 180 T N 0.084 114.543 114.554 -0.158 0.000 2.684 180 T HA -0.209 4.140 4.350 -0.002 0.000 0.267 180 T C 2.026 176.736 174.700 0.016 0.000 1.036 180 T CA 1.338 63.381 62.100 -0.095 0.000 1.148 180 T CB -0.483 68.334 68.868 -0.086 0.000 0.863 180 T HN 0.325 nan 8.240 nan 0.000 0.436 181 C N 1.493 120.852 119.300 0.098 0.000 2.462 181 C HA -0.064 4.395 4.460 -0.002 0.000 0.278 181 C C 3.116 178.387 174.990 0.469 0.000 1.253 181 C CA 1.109 60.286 59.018 0.265 0.000 1.713 181 C CB -1.435 26.406 27.740 0.168 0.000 2.049 181 C HN 0.609 nan 8.230 nan 0.000 0.477 182 T N 0.477 115.293 114.554 0.436 0.000 2.652 182 T HA -0.241 4.107 4.350 -0.002 0.000 0.267 182 T C 2.002 176.958 174.700 0.427 0.000 1.039 182 T CA 1.586 63.967 62.100 0.469 0.000 1.153 182 T CB -0.375 68.774 68.868 0.468 0.000 0.863 182 T HN 0.536 nan 8.240 nan 0.000 0.428 183 R N -0.176 120.439 120.500 0.192 0.000 2.080 183 R HA -0.122 4.216 4.340 -0.002 0.000 0.236 183 R C 2.301 178.640 176.300 0.065 0.000 1.137 183 R CA 1.694 57.736 56.100 -0.096 0.000 0.943 183 R CB -0.589 29.410 30.300 -0.502 0.000 0.846 183 R HN 0.406 nan 8.270 nan 0.000 0.431 184 F N 0.283 120.177 119.950 -0.093 0.000 2.095 184 F HA -0.265 4.261 4.527 -0.002 0.000 0.298 184 F C 1.707 177.340 175.800 -0.277 0.000 1.104 184 F CA 1.744 59.596 58.000 -0.247 0.000 1.232 184 F CB -0.371 38.392 39.000 -0.394 0.000 0.987 184 F HN 0.062 nan 8.300 nan 0.000 0.475 185 Y N 0.019 120.431 120.300 0.187 0.000 2.220 185 Y HA -0.152 4.396 4.550 -0.003 0.000 0.291 185 Y C 2.665 178.591 175.900 0.045 0.000 1.129 185 Y CA 1.725 59.884 58.100 0.099 0.000 1.161 185 Y CB -1.288 37.293 38.460 0.202 0.000 0.997 185 Y HN -0.029 nan 8.280 nan 0.000 0.522 186 T N 0.022 114.757 114.554 0.302 0.000 2.684 186 T HA -0.267 4.082 4.350 -0.002 0.000 0.267 186 T C 2.262 177.147 174.700 0.309 0.000 1.036 186 T CA 1.530 63.849 62.100 0.365 0.000 1.148 186 T CB -0.747 68.471 68.868 0.582 0.000 0.863 186 T HN 0.431 nan 8.240 nan 0.000 0.436 187 A N 1.599 124.543 122.820 0.206 0.000 1.908 187 A HA -0.186 4.132 4.320 -0.002 0.000 0.218 187 A C 2.255 179.799 177.584 -0.066 0.000 1.181 187 A CA 1.711 53.706 52.037 -0.070 0.000 0.627 187 A CB -0.582 18.095 19.000 -0.538 0.000 0.818 187 A HN 0.549 nan 8.150 nan 0.000 0.445 188 E N -0.526 119.491 120.200 -0.305 0.000 2.077 188 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 188 E C 1.939 178.370 176.600 -0.281 0.000 0.989 188 E CA 1.363 57.470 56.400 -0.488 0.000 0.800 188 E CB -0.288 28.913 29.700 -0.832 0.000 0.746 188 E HN 0.751 nan 8.360 nan 0.000 0.452 189 I N 0.513 121.018 120.570 -0.108 0.000 2.252 189 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 189 I C 2.408 178.557 176.117 0.054 0.000 1.102 189 I CA 0.572 61.855 61.300 -0.028 0.000 1.385 189 I CB -0.229 37.785 38.000 0.023 0.000 1.064 189 I HN -0.058 nan 8.210 nan 0.000 0.414 190 V N 0.084 120.072 119.914 0.124 0.000 2.295 190 V HA -0.320 3.799 4.120 -0.002 0.000 0.246 190 V C 2.661 178.782 176.094 0.045 0.000 1.049 190 V CA 2.338 64.725 62.300 0.144 0.000 1.024 190 V CB -0.648 31.255 31.823 0.135 0.000 0.648 190 V HN 0.492 nan 8.190 nan 0.000 0.447 191 S N -0.252 115.543 115.700 0.157 0.000 2.370 191 S HA -0.197 4.271 4.470 -0.002 0.000 0.226 191 S C 2.074 176.760 174.600 0.142 0.000 1.033 191 S CA 1.736 60.055 58.200 0.199 0.000 1.011 191 S CB -0.314 63.160 63.200 0.457 0.000 0.852 191 S HN 0.619 nan 8.310 nan 0.000 0.457 192 A N 1.110 124.042 122.820 0.188 0.000 1.929 192 A HA 0.169 4.487 4.320 -0.002 0.000 0.216 192 A C 2.213 179.891 177.584 0.157 0.000 1.176 192 A CA 1.077 53.200 52.037 0.143 0.000 0.628 192 A CB -0.661 18.305 19.000 -0.055 0.000 0.816 192 A HN 0.565 nan 8.150 nan 0.000 0.444 193 L N -0.761 120.452 121.223 -0.017 0.000 2.083 193 L HA -0.193 4.145 4.340 -0.002 0.000 0.209 193 L C 2.652 179.221 176.870 -0.501 0.000 1.083 193 L CA 1.741 56.446 54.840 -0.226 0.000 0.752 193 L CB -0.449 41.529 42.059 -0.135 0.000 0.899 193 L HN 0.590 nan 8.230 nan 0.000 0.433 194 E N -0.281 119.504 120.200 -0.692 0.000 2.058 194 E HA -0.305 4.044 4.350 -0.002 0.000 0.194 194 E C 2.187 178.564 176.600 -0.370 0.000 0.997 194 E CA 1.634 57.462 56.400 -0.953 0.000 0.801 194 E CB -0.202 28.931 29.700 -0.944 0.000 0.746 194 E HN 0.428 nan 8.360 nan 0.000 0.450 195 Y N 0.895 121.000 120.300 -0.325 0.000 2.097 195 Y HA -0.271 4.279 4.550 -0.001 0.000 0.282 195 Y C 2.179 177.939 175.900 -0.234 0.000 1.152 195 Y CA 1.856 59.793 58.100 -0.272 0.000 1.136 195 Y CB -0.580 37.603 38.460 -0.462 0.000 0.975 195 Y HN 0.147 nan 8.280 nan 0.000 0.498 196 L N 0.092 121.204 121.223 -0.186 0.000 2.012 196 L HA -0.282 4.056 4.340 -0.002 0.000 0.210 196 L C 2.372 179.199 176.870 -0.072 0.000 1.073 196 L CA 2.387 57.111 54.840 -0.193 0.000 0.748 196 L CB -0.953 41.125 42.059 0.032 0.000 0.891 196 L HN 0.414 nan 8.230 nan 0.000 0.431 197 H N -2.081 116.949 119.070 -0.066 0.000 2.462 197 H HA -0.011 4.545 4.556 -0.001 0.000 0.292 197 H C 1.960 177.248 175.328 -0.067 0.000 1.049 197 H CA 0.438 56.482 56.048 -0.005 0.000 1.334 197 H CB -0.133 29.716 29.762 0.145 0.000 1.404 197 H HN 0.516 nan 8.280 nan 0.000 0.544 198 G N 0.578 109.353 108.800 -0.042 0.000 2.598 198 G HA2 -0.134 3.824 3.960 -0.002 0.000 0.215 198 G HA3 -0.134 3.824 3.960 -0.002 0.000 0.215 198 G C 1.350 176.139 174.900 -0.185 0.000 1.131 198 G CA 0.155 45.190 45.100 -0.109 0.000 0.785 198 G HN 0.276 nan 8.290 nan 0.000 0.539 199 K N 0.032 120.276 120.400 -0.259 0.000 2.358 199 K HA 0.198 4.516 4.320 -0.002 0.000 0.197 199 K C 1.312 177.816 176.600 -0.159 0.000 1.025 199 K CA 0.331 56.451 56.287 -0.277 0.000 1.104 199 K CB 0.748 32.976 32.500 -0.453 0.000 0.855 199 K HN 0.243 nan 8.250 nan 0.000 0.531 200 G N 2.470 111.216 108.800 -0.089 0.000 2.246 200 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.273 200 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.273 200 G C -0.089 174.790 174.900 -0.035 0.000 1.055 200 G CA 0.154 45.225 45.100 -0.048 0.000 0.851 200 G HN 0.265 nan 8.290 nan 0.000 0.500 201 I N -0.339 120.227 120.570 -0.007 0.000 2.509 201 I HA 0.599 4.767 4.170 -0.002 0.000 0.293 201 I C 0.281 176.499 176.117 0.169 0.000 1.020 201 I CA -1.242 60.073 61.300 0.024 0.000 1.088 201 I CB 1.969 39.927 38.000 -0.070 0.000 1.267 201 I HN -0.014 nan 8.210 nan 0.000 0.430 202 I N 4.200 124.869 120.570 0.165 0.000 2.389 202 I HA 0.237 4.406 4.170 -0.002 0.000 0.288 202 I C 0.855 177.148 176.117 0.293 0.000 0.999 202 I CA -0.452 60.995 61.300 0.244 0.000 1.129 202 I CB 1.660 39.737 38.000 0.128 0.000 1.288 202 I HN 0.666 nan 8.210 nan 0.000 0.444 203 H N 6.320 125.585 119.070 0.325 0.000 2.293 203 H HA -0.053 4.501 4.556 -0.003 0.000 0.300 203 H C 1.065 176.532 175.328 0.231 0.000 1.082 203 H CA 2.279 58.513 56.048 0.311 0.000 1.308 203 H CB 0.271 30.213 29.762 0.300 0.000 1.375 203 H HN 0.580 nan 8.280 nan 0.000 0.495 204 R N -1.695 119.065 120.500 0.432 0.000 3.884 204 R HA -0.196 4.142 4.340 -0.002 0.000 0.464 204 R C -0.389 176.216 176.300 0.507 0.000 0.963 204 R CA 1.218 57.561 56.100 0.406 0.000 1.408 204 R CB -1.716 28.820 30.300 0.394 0.000 2.054 204 R HN 0.443 nan 8.270 nan 0.000 0.522 205 D N 0.162 120.914 120.400 0.586 0.000 2.914 205 D HA 0.161 4.800 4.640 -0.002 0.000 0.349 205 D C -1.028 175.397 176.300 0.207 0.000 1.540 205 D CA -0.395 53.872 54.000 0.445 0.000 0.778 205 D CB 0.361 41.447 40.800 0.476 0.000 1.213 205 D HN 0.047 nan 8.370 nan 0.000 0.451 206 L N 2.228 123.452 121.223 0.000 0.000 2.418 206 L HA 0.318 4.657 4.340 -0.002 0.000 0.274 206 L C -0.078 176.596 176.870 -0.327 0.000 1.135 206 L CA 0.777 55.392 54.840 -0.374 0.000 0.870 206 L CB -0.109 41.783 42.059 -0.277 0.000 1.154 206 L HN 0.160 nan 8.230 nan 0.000 0.462 207 K N 3.069 123.220 120.400 -0.415 0.000 2.607 207 K HA 0.498 4.817 4.320 -0.002 0.000 0.287 207 K C -2.774 173.603 176.600 -0.372 0.000 0.996 207 K CA -1.568 54.328 56.287 -0.651 0.000 0.876 207 K CB 0.832 32.875 32.500 -0.761 0.000 1.496 207 K HN 0.028 nan 8.250 nan 0.000 0.415 208 P HA -0.209 nan 4.420 nan 0.000 0.218 208 P C 0.892 178.139 177.300 -0.087 0.000 1.148 208 P CA 1.230 64.247 63.100 -0.138 0.000 0.822 208 P CB 0.199 31.855 31.700 -0.072 0.000 0.784 209 E N 0.103 120.250 120.200 -0.089 0.000 2.153 209 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 209 E C 0.751 177.324 176.600 -0.045 0.000 0.988 209 E CA 1.280 57.654 56.400 -0.044 0.000 0.811 209 E CB -0.212 29.472 29.700 -0.027 0.000 0.746 209 E HN 0.313 nan 8.360 nan 0.000 0.466 210 N N -0.326 118.326 118.700 -0.079 0.000 2.204 210 N HA 0.118 4.857 4.740 -0.002 0.000 0.219 210 N C -0.363 175.098 175.510 -0.082 0.000 1.151 210 N CA -0.065 52.943 53.050 -0.070 0.000 0.867 210 N CB 0.209 38.661 38.487 -0.059 0.000 1.043 210 N HN 0.018 nan 8.380 nan 0.000 0.516 211 I N 1.600 122.121 120.570 -0.081 0.000 2.330 211 I HA 0.293 4.461 4.170 -0.002 0.000 0.286 211 I C -0.286 175.820 176.117 -0.019 0.000 1.025 211 I CA -0.693 60.566 61.300 -0.068 0.000 1.197 211 I CB 0.838 38.786 38.000 -0.087 0.000 1.358 211 I HN -0.052 nan 8.210 nan 0.000 0.467 212 L N 6.421 127.647 121.223 0.006 0.000 2.400 212 L HA 0.627 4.965 4.340 -0.002 0.000 0.264 212 L C -0.585 176.313 176.870 0.046 0.000 1.061 212 L CA -0.974 53.889 54.840 0.038 0.000 0.799 212 L CB 1.208 43.298 42.059 0.052 0.000 1.240 212 L HN 0.399 nan 8.230 nan 0.000 0.461 213 L N 1.549 122.806 121.223 0.056 0.000 2.376 213 L HA 0.365 4.704 4.340 -0.002 0.000 0.275 213 L C -0.386 176.500 176.870 0.026 0.000 0.987 213 L CA -0.704 54.164 54.840 0.046 0.000 0.828 213 L CB 1.642 43.699 42.059 -0.003 0.000 1.249 213 L HN 0.650 nan 8.230 nan 0.000 0.409 214 N N 1.177 119.907 118.700 0.050 0.000 2.347 214 N HA 0.008 4.746 4.740 -0.002 0.000 0.253 214 N C 0.748 176.248 175.510 -0.017 0.000 1.274 214 N CA -0.428 52.627 53.050 0.008 0.000 0.941 214 N CB 0.500 39.035 38.487 0.080 0.000 1.200 214 N HN 0.650 nan 8.380 nan 0.000 0.514 215 E N -0.863 119.307 120.200 -0.049 0.000 2.136 215 E HA -0.274 4.074 4.350 -0.002 0.000 0.202 215 E C 0.176 176.767 176.600 -0.014 0.000 1.019 215 E CA 1.833 58.210 56.400 -0.037 0.000 0.819 215 E CB -0.087 29.597 29.700 -0.027 0.000 0.739 215 E HN 0.556 nan 8.360 nan 0.000 0.458 216 D N -0.776 119.639 120.400 0.025 0.000 2.363 216 D HA -0.056 4.582 4.640 -0.002 0.000 0.226 216 D C 0.400 176.619 176.300 -0.134 0.000 1.020 216 D CA 0.388 54.392 54.000 0.007 0.000 0.892 216 D CB 0.382 41.281 40.800 0.166 0.000 0.900 216 D HN 0.206 nan 8.370 nan 0.000 0.531 217 M N 0.331 119.880 119.600 -0.085 0.000 2.808 217 M HA -0.192 4.287 4.480 -0.002 0.000 0.212 217 M C -0.681 175.598 176.300 -0.035 0.000 0.518 217 M CA 0.689 55.934 55.300 -0.091 0.000 0.702 217 M CB -2.381 30.138 32.600 -0.135 0.000 2.583 217 M HN 0.187 nan 8.290 nan 0.000 0.608 218 H N 0.631 119.808 119.070 0.180 0.000 2.467 218 H HA 0.630 5.184 4.556 -0.003 0.000 0.331 218 H C 0.565 175.994 175.328 0.168 0.000 1.120 218 H CA -0.524 55.662 56.048 0.230 0.000 1.270 218 H CB 1.073 31.012 29.762 0.294 0.000 1.466 218 H HN 0.561 nan 8.280 nan 0.000 0.504 219 I N 0.475 121.157 120.570 0.186 0.000 2.754 219 I HA 0.112 4.281 4.170 -0.002 0.000 0.285 219 I C -0.330 175.852 176.117 0.109 0.000 1.166 219 I CA -0.012 61.317 61.300 0.049 0.000 1.417 219 I CB 0.551 38.482 38.000 -0.115 0.000 1.382 219 I HN 0.278 nan 8.210 nan 0.000 0.588 220 Q N 7.125 126.964 119.800 0.065 0.000 2.695 220 Q HA 0.487 4.826 4.340 -0.002 0.000 0.246 220 Q C -0.798 175.217 176.000 0.026 0.000 0.961 220 Q CA -0.390 55.462 55.803 0.081 0.000 0.708 220 Q CB 1.840 30.649 28.738 0.118 0.000 1.282 220 Q HN 0.731 nan 8.270 nan 0.000 0.482 221 I N 0.915 121.438 120.570 -0.078 0.000 2.634 221 I HA 0.227 4.395 4.170 -0.002 0.000 0.284 221 I C 0.858 177.085 176.117 0.184 0.000 1.124 221 I CA 0.536 61.817 61.300 -0.031 0.000 1.417 221 I CB 1.014 38.922 38.000 -0.153 0.000 1.396 221 I HN 0.353 nan 8.210 nan 0.000 0.571 222 T N 2.312 116.881 114.554 0.024 0.000 2.647 222 T HA 0.292 4.641 4.350 -0.002 0.000 0.295 222 T C -1.427 173.010 174.700 -0.439 0.000 1.126 222 T CA -0.258 61.790 62.100 -0.086 0.000 1.040 222 T CB 1.183 70.074 68.868 0.039 0.000 1.472 222 T HN 0.710 nan 8.240 nan 0.000 0.500 223 D N 0.026 120.196 120.400 -0.383 0.000 3.293 223 D HA -0.113 4.526 4.640 -0.002 0.000 0.252 223 D C -0.390 175.535 176.300 -0.626 0.000 1.073 223 D CA 0.466 54.262 54.000 -0.340 0.000 0.957 223 D CB -1.388 39.322 40.800 -0.151 0.000 0.987 223 D HN 0.373 nan 8.370 nan 0.000 0.422 224 F N -0.627 119.255 119.950 -0.113 0.000 2.664 224 F HA 0.367 4.892 4.527 -0.003 0.000 0.303 224 F C 2.369 178.089 175.800 -0.134 0.000 1.092 224 F CA 0.239 58.127 58.000 -0.186 0.000 1.305 224 F CB 0.394 39.321 39.000 -0.121 0.000 1.054 224 F HN 0.314 nan 8.300 nan 0.000 0.565 225 G N 0.048 108.859 108.800 0.017 0.000 2.448 225 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.219 225 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.219 225 G C 1.512 176.447 174.900 0.058 0.000 1.127 225 G CA 1.618 46.768 45.100 0.082 0.000 0.766 225 G HN 0.387 nan 8.290 nan 0.000 0.552 226 T N -2.239 112.202 114.554 -0.188 0.000 3.134 226 T HA 0.676 5.024 4.350 -0.002 0.000 0.260 226 T C 1.008 175.545 174.700 -0.273 0.000 1.027 226 T CA 0.335 62.169 62.100 -0.443 0.000 0.913 226 T CB 0.566 68.695 68.868 -1.232 0.000 1.046 226 T HN 0.357 nan 8.240 nan 0.000 0.553 227 A N 1.430 124.189 122.820 -0.102 0.000 2.366 227 A HA 0.560 4.879 4.320 -0.002 0.000 0.250 227 A C 0.263 177.866 177.584 0.033 0.000 1.099 227 A CA -0.468 51.571 52.037 0.003 0.000 0.794 227 A CB 0.357 19.419 19.000 0.104 0.000 1.056 227 A HN 0.443 nan 8.150 nan 0.000 0.499 228 K N 0.690 121.128 120.400 0.062 0.000 2.463 228 K HA 0.532 4.851 4.320 -0.002 0.000 0.255 228 K C -1.678 174.938 176.600 0.025 0.000 0.942 228 K CA -0.460 55.856 56.287 0.048 0.000 0.814 228 K CB 1.541 34.083 32.500 0.071 0.000 1.122 228 K HN 0.440 nan 8.250 nan 0.000 0.425 229 V N 5.979 125.893 119.914 -0.001 0.000 2.407 229 V HA 0.325 4.444 4.120 -0.002 0.000 0.278 229 V C 0.209 176.291 176.094 -0.019 0.000 1.037 229 V CA -0.777 61.510 62.300 -0.022 0.000 0.900 229 V CB 1.021 32.820 31.823 -0.041 0.000 0.983 229 V HN 0.671 nan 8.190 nan 0.000 0.459 230 L N 4.237 125.446 121.223 -0.024 0.000 2.416 230 L HA 0.715 5.054 4.340 -0.002 0.000 0.262 230 L C 0.599 177.451 176.870 -0.030 0.000 1.093 230 L CA -0.023 54.802 54.840 -0.024 0.000 0.801 230 L CB 1.696 43.740 42.059 -0.025 0.000 1.191 230 L HN 0.839 nan 8.230 nan 0.000 0.459 243 V N 5.254 124.677 119.914 -0.818 0.000 2.443 243 V HA 0.688 4.807 4.120 -0.002 0.000 0.293 243 V C 0.572 175.997 176.094 -1.115 0.000 1.021 243 V CA -0.103 61.768 62.300 -0.716 0.000 0.848 243 V CB 1.110 32.719 31.823 -0.357 0.000 0.998 243 V HN 1.086 nan 8.190 nan 0.000 0.424 244 G N 3.202 111.535 108.800 -0.777 0.000 2.529 244 G HA2 0.264 4.223 3.960 -0.002 0.000 0.277 244 G HA3 0.264 4.223 3.960 -0.002 0.000 0.277 244 G C 0.239 175.117 174.900 -0.036 0.000 1.383 244 G CA -0.265 44.652 45.100 -0.305 0.000 1.050 244 G HN 0.607 nan 8.290 nan 0.000 0.526 245 T N 0.650 115.295 114.554 0.152 0.000 2.866 245 T HA 0.276 4.624 4.350 -0.002 0.000 0.293 245 T C 1.728 176.562 174.700 0.224 0.000 1.005 245 T CA 0.401 62.631 62.100 0.217 0.000 1.162 245 T CB 1.108 70.169 68.868 0.322 0.000 0.968 245 T HN 0.741 nan 8.240 nan 0.000 0.530 246 A N 3.846 126.769 122.820 0.170 0.000 1.948 246 A HA -0.173 4.145 4.320 -0.002 0.000 0.220 246 A C 2.336 179.969 177.584 0.081 0.000 1.177 246 A CA 1.218 53.371 52.037 0.194 0.000 0.636 246 A CB -0.345 18.646 19.000 -0.016 0.000 0.815 246 A HN 0.857 nan 8.150 nan 0.000 0.449 247 Q N -1.454 118.308 119.800 -0.063 0.000 2.224 247 Q HA -0.165 4.174 4.340 -0.002 0.000 0.203 247 Q C 0.979 176.742 176.000 -0.394 0.000 0.970 247 Q CA 1.464 57.076 55.803 -0.318 0.000 0.865 247 Q CB -0.379 27.972 28.738 -0.644 0.000 0.922 247 Q HN 0.938 nan 8.270 nan 0.000 0.445 248 Y N 0.570 120.979 120.300 0.182 0.000 2.467 248 Y HA 0.173 4.721 4.550 -0.003 0.000 0.250 248 Y C 0.971 177.019 175.900 0.246 0.000 1.155 248 Y CA -0.789 57.452 58.100 0.234 0.000 1.249 248 Y CB 0.306 38.865 38.460 0.166 0.000 1.146 248 Y HN -0.158 nan 8.280 nan 0.000 0.524 249 V N 0.295 120.321 119.914 0.186 0.000 2.585 249 V HA 0.241 4.359 4.120 -0.002 0.000 0.296 249 V C 0.547 176.438 176.094 -0.339 0.000 1.035 249 V CA -1.279 61.007 62.300 -0.024 0.000 1.084 249 V CB 0.496 32.252 31.823 -0.113 0.000 0.953 249 V HN 0.315 nan 8.190 nan 0.000 0.483 250 S N 3.759 119.180 115.700 -0.466 0.000 2.580 250 S HA 0.375 4.844 4.470 -0.002 0.000 0.274 250 S C -1.677 172.420 174.600 -0.840 0.000 1.329 250 S CA -0.951 56.669 58.200 -0.967 0.000 1.036 250 S CB 0.999 63.933 63.200 -0.443 0.000 0.919 250 S HN 0.669 nan 8.310 nan 0.000 0.515 251 P HA -0.147 nan 4.420 nan 0.000 0.218 251 P C 1.599 178.654 177.300 -0.408 0.000 1.149 251 P CA 1.088 63.802 63.100 -0.643 0.000 0.817 251 P CB -0.022 31.313 31.700 -0.608 0.000 0.785 252 E N 0.129 120.123 120.200 -0.344 0.000 2.150 252 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 252 E C 2.022 178.501 176.600 -0.203 0.000 0.985 252 E CA 0.956 57.224 56.400 -0.219 0.000 0.814 252 E CB -1.309 28.297 29.700 -0.156 0.000 0.752 252 E HN 0.272 nan 8.360 nan 0.000 0.466 253 L N 0.377 121.458 121.223 -0.237 0.000 2.093 253 L HA -0.076 4.262 4.340 -0.002 0.000 0.208 253 L C 2.643 179.359 176.870 -0.255 0.000 1.085 253 L CA 0.711 55.428 54.840 -0.205 0.000 0.755 253 L CB -0.070 41.871 42.059 -0.197 0.000 0.904 253 L HN 0.098 nan 8.230 nan 0.000 0.435 254 L N -1.301 119.718 121.223 -0.340 0.000 2.044 254 L HA -0.153 4.185 4.340 -0.002 0.000 0.205 254 L C 2.657 179.361 176.870 -0.277 0.000 1.075 254 L CA 1.759 56.361 54.840 -0.397 0.000 0.747 254 L CB -0.863 40.893 42.059 -0.505 0.000 0.903 254 L HN 0.429 nan 8.230 nan 0.000 0.435 255 T N -3.531 110.885 114.554 -0.230 0.000 2.837 255 T HA -0.028 4.320 4.350 -0.002 0.000 0.248 255 T C 1.622 176.248 174.700 -0.124 0.000 1.033 255 T CA 0.431 62.433 62.100 -0.164 0.000 1.150 255 T CB -0.126 68.651 68.868 -0.151 0.000 0.865 255 T HN 0.110 nan 8.240 nan 0.000 0.425 256 E N 1.453 121.581 120.200 -0.119 0.000 2.478 256 E HA 0.125 4.473 4.350 -0.002 0.000 0.194 256 E C 0.620 177.173 176.600 -0.078 0.000 1.045 256 E CA 0.153 56.501 56.400 -0.087 0.000 0.868 256 E CB -0.113 29.540 29.700 -0.078 0.000 0.885 256 E HN 0.697 nan 8.360 nan 0.000 0.505 257 K N -0.068 120.273 120.400 -0.098 0.000 3.349 257 K HA -0.144 4.174 4.320 -0.002 0.000 0.310 257 K C 0.145 176.713 176.600 -0.053 0.000 1.267 257 K CA 0.937 57.175 56.287 -0.082 0.000 0.920 257 K CB -1.627 30.837 32.500 -0.060 0.000 1.240 257 K HN 0.010 nan 8.250 nan 0.000 0.453 258 S N -0.231 115.435 115.700 -0.055 0.000 2.519 258 S HA 0.718 5.186 4.470 -0.002 0.000 0.309 258 S C -0.574 174.007 174.600 -0.032 0.000 1.100 258 S CA -0.197 57.984 58.200 -0.031 0.000 1.059 258 S CB 1.394 64.578 63.200 -0.027 0.000 1.008 258 S HN 0.368 nan 8.310 nan 0.000 0.478 259 A N 2.914 125.733 122.820 -0.002 0.000 2.302 259 A HA 0.756 5.074 4.320 -0.002 0.000 0.285 259 A C 0.376 177.963 177.584 0.004 0.000 1.105 259 A CA -0.487 51.557 52.037 0.011 0.000 0.816 259 A CB -0.287 18.752 19.000 0.064 0.000 1.067 259 A HN 1.283 nan 8.150 nan 0.000 0.489 260 C N -0.033 119.264 119.300 -0.004 0.000 3.259 260 C HA 0.649 5.108 4.460 -0.002 0.000 0.328 260 C C 1.288 176.241 174.990 -0.062 0.000 1.425 260 C CA -0.863 58.136 59.018 -0.032 0.000 1.465 260 C CB 0.914 28.633 27.740 -0.035 0.000 1.890 260 C HN 0.969 nan 8.230 nan 0.000 0.450 261 K N 0.719 121.016 120.400 -0.172 0.000 2.103 261 K HA -0.137 4.181 4.320 -0.002 0.000 0.207 261 K C 2.213 178.717 176.600 -0.161 0.000 1.048 261 K CA 1.872 57.887 56.287 -0.454 0.000 0.930 261 K CB -0.316 31.802 32.500 -0.638 0.000 0.716 261 K HN 0.685 nan 8.250 nan 0.000 0.444 262 S N 0.461 116.136 115.700 -0.042 0.000 2.440 262 S HA -0.129 4.340 4.470 -0.002 0.000 0.238 262 S C 1.840 176.518 174.600 0.131 0.000 1.010 262 S CA 1.339 59.572 58.200 0.056 0.000 0.972 262 S CB -0.175 63.046 63.200 0.035 0.000 0.774 262 S HN 0.205 nan 8.310 nan 0.000 0.501 263 S N 1.127 116.891 115.700 0.106 0.000 2.402 263 S HA -0.068 4.401 4.470 -0.002 0.000 0.229 263 S C 1.426 176.173 174.600 0.246 0.000 1.021 263 S CA 1.133 59.418 58.200 0.141 0.000 0.974 263 S CB -0.366 62.882 63.200 0.081 0.000 0.800 263 S HN 0.592 nan 8.310 nan 0.000 0.484 264 D N 1.322 121.885 120.400 0.272 0.000 2.224 264 D HA 0.042 4.680 4.640 -0.002 0.000 0.205 264 D C 1.779 178.269 176.300 0.317 0.000 0.965 264 D CA 0.551 54.754 54.000 0.338 0.000 0.852 264 D CB -0.172 40.926 40.800 0.497 0.000 0.947 264 D HN 0.337 nan 8.370 nan 0.000 0.494 265 L N -0.177 121.228 121.223 0.303 0.000 2.141 265 L HA -0.087 4.252 4.340 -0.002 0.000 0.209 265 L C 2.496 179.504 176.870 0.230 0.000 1.094 265 L CA 0.600 55.585 54.840 0.241 0.000 0.763 265 L CB -0.272 41.895 42.059 0.179 0.000 0.908 265 L HN 0.216 nan 8.230 nan 0.000 0.437 266 W N 1.608 122.969 121.300 0.101 0.000 2.354 266 W HA -0.249 4.409 4.660 -0.003 0.000 0.315 266 W C 2.479 179.067 176.519 0.116 0.000 1.206 266 W CA 1.995 59.390 57.345 0.083 0.000 1.290 266 W CB -0.215 29.274 29.460 0.050 0.000 1.152 266 W HN 0.171 nan 8.180 nan 0.000 0.489 267 A N 1.007 124.070 122.820 0.405 0.000 1.917 267 A HA -0.262 4.057 4.320 -0.002 0.000 0.219 267 A C 2.013 179.714 177.584 0.195 0.000 1.182 267 A CA 2.042 54.279 52.037 0.334 0.000 0.633 267 A CB -1.258 17.910 19.000 0.278 0.000 0.819 267 A HN 0.377 nan 8.150 nan 0.000 0.448 268 L N 0.048 121.365 121.223 0.155 0.000 2.046 268 L HA -0.048 4.291 4.340 -0.002 0.000 0.208 268 L C 2.412 179.331 176.870 0.082 0.000 1.077 268 L CA 2.362 57.278 54.840 0.126 0.000 0.747 268 L CB -1.029 41.128 42.059 0.162 0.000 0.896 268 L HN 0.304 nan 8.230 nan 0.000 0.432 269 G N -1.309 107.491 108.800 0.001 0.000 2.440 269 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.218 269 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.218 269 G C 1.580 176.415 174.900 -0.109 0.000 1.154 269 G CA 1.029 46.069 45.100 -0.099 0.000 0.767 269 G HN 0.546 nan 8.290 nan 0.000 0.552 270 C N 0.262 119.490 119.300 -0.119 0.000 2.425 270 C HA 0.075 4.534 4.460 -0.002 0.000 0.277 270 C C 2.838 177.916 174.990 0.148 0.000 1.280 270 C CA 0.419 59.412 59.018 -0.042 0.000 1.744 270 C CB -0.940 26.863 27.740 0.106 0.000 1.989 270 C HN 0.471 nan 8.230 nan 0.000 0.491 271 I N 0.628 121.306 120.570 0.180 0.000 2.286 271 I HA -0.155 4.014 4.170 -0.002 0.000 0.245 271 I C 2.237 178.413 176.117 0.098 0.000 1.104 271 I CA 1.582 62.967 61.300 0.141 0.000 1.397 271 I CB -0.349 37.691 38.000 0.067 0.000 1.072 271 I HN 0.264 nan 8.210 nan 0.000 0.417 272 I N -0.162 120.472 120.570 0.107 0.000 2.179 272 I HA -0.353 3.815 4.170 -0.002 0.000 0.242 272 I C 2.620 178.820 176.117 0.138 0.000 1.088 272 I CA 1.697 63.052 61.300 0.092 0.000 1.357 272 I CB -0.587 37.451 38.000 0.063 0.000 1.051 272 I HN 0.169 nan 8.210 nan 0.000 0.409 273 Y N 1.469 121.833 120.300 0.106 0.000 2.081 273 Y HA -0.384 4.165 4.550 -0.002 0.000 0.280 273 Y C 2.781 178.741 175.900 0.099 0.000 1.163 273 Y CA 2.260 60.499 58.100 0.231 0.000 1.135 273 Y CB -0.519 37.920 38.460 -0.035 0.000 0.970 273 Y HN 0.167 nan 8.280 nan 0.000 0.498 274 Q N -0.099 119.866 119.800 0.276 0.000 2.112 274 Q HA -0.223 4.116 4.340 -0.002 0.000 0.206 274 Q C 2.220 178.170 176.000 -0.083 0.000 0.987 274 Q CA 2.260 58.139 55.803 0.127 0.000 0.858 274 Q CB -0.311 28.511 28.738 0.139 0.000 0.905 274 Q HN 0.640 nan 8.270 nan 0.000 0.420 275 L N -0.619 120.498 121.223 -0.178 0.000 2.046 275 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 275 L C 2.328 179.013 176.870 -0.307 0.000 1.077 275 L CA 0.808 55.386 54.840 -0.437 0.000 0.747 275 L CB -0.354 41.486 42.059 -0.365 0.000 0.896 275 L HN 0.151 nan 8.230 nan 0.000 0.432 276 V N -0.239 119.499 119.914 -0.293 0.000 2.283 276 V HA -0.154 3.964 4.120 -0.002 0.000 0.243 276 V C 2.570 178.386 176.094 -0.463 0.000 1.039 276 V CA 1.770 63.757 62.300 -0.521 0.000 1.016 276 V CB -0.774 30.329 31.823 -1.201 0.000 0.650 276 V HN 0.436 nan 8.190 nan 0.000 0.449 277 A N -0.818 121.781 122.820 -0.368 0.000 2.072 277 A HA 0.344 4.663 4.320 -0.002 0.000 0.216 277 A C 2.122 179.658 177.584 -0.080 0.000 1.156 277 A CA 1.388 53.291 52.037 -0.223 0.000 0.701 277 A CB -0.402 18.386 19.000 -0.354 0.000 0.816 277 A HN 1.235 nan 8.150 nan 0.000 0.458 278 G N -2.029 106.735 108.800 -0.059 0.000 2.176 278 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.253 278 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.253 278 G C 0.020 174.940 174.900 0.033 0.000 0.979 278 G CA 0.470 45.568 45.100 -0.004 0.000 0.641 278 G HN 0.582 nan 8.290 nan 0.000 0.530 279 L N -0.040 121.228 121.223 0.074 0.000 2.424 279 L HA 0.527 4.865 4.340 -0.002 0.000 0.258 279 L C -2.482 174.495 176.870 0.179 0.000 0.995 279 L CA -2.537 52.367 54.840 0.106 0.000 0.821 279 L CB 2.575 44.693 42.059 0.098 0.000 1.383 279 L HN -0.158 nan 8.230 nan 0.000 0.410 280 P HA 0.165 nan 4.420 nan 0.000 0.274 280 P C -2.184 174.907 177.300 -0.348 0.000 1.246 280 P CA -1.232 61.826 63.100 -0.070 0.000 0.795 280 P CB 0.126 31.697 31.700 -0.215 0.000 1.006 281 P HA -0.077 nan 4.420 nan 0.000 0.216 281 P C -0.121 176.519 177.300 -1.100 0.000 1.153 281 P CA 1.419 63.538 63.100 -1.635 0.000 0.844 281 P CB -0.007 30.334 31.700 -2.265 0.000 0.787 282 F N 1.289 121.001 119.950 -0.397 0.000 2.350 282 F HA 0.390 4.916 4.527 -0.002 0.000 0.365 282 F C 1.091 176.781 175.800 -0.183 0.000 1.122 282 F CA -0.457 57.408 58.000 -0.226 0.000 1.139 282 F CB 0.592 39.496 39.000 -0.160 0.000 1.220 282 F HN -0.320 nan 8.300 nan 0.000 0.499 283 R N 2.470 122.959 120.500 -0.018 0.000 2.575 283 R HA 0.929 5.268 4.340 -0.002 0.000 0.293 283 R C -0.972 175.317 176.300 -0.018 0.000 0.983 283 R CA -1.018 55.062 56.100 -0.033 0.000 0.887 283 R CB 2.282 32.554 30.300 -0.046 0.000 1.184 283 R HN 0.722 nan 8.270 nan 0.000 0.445 284 A N 0.598 123.400 122.820 -0.031 0.000 2.564 284 A HA 0.563 4.881 4.320 -0.002 0.000 0.291 284 A C 0.629 178.192 177.584 -0.036 0.000 1.102 284 A CA -0.311 51.707 52.037 -0.032 0.000 0.660 284 A CB 0.826 19.800 19.000 -0.044 0.000 1.283 284 A HN 0.712 nan 8.150 nan 0.000 0.430 285 G N -0.157 108.628 108.800 -0.025 0.000 2.450 285 G HA2 0.162 4.120 3.960 -0.002 0.000 0.220 285 G HA3 0.162 4.120 3.960 -0.002 0.000 0.220 285 G C 0.386 175.269 174.900 -0.030 0.000 1.130 285 G CA 1.597 46.686 45.100 -0.019 0.000 0.760 285 G HN 1.489 nan 8.290 nan 0.000 0.557 286 N N -2.852 115.819 118.700 -0.047 0.000 2.934 286 N HA 0.210 4.949 4.740 -0.002 0.000 0.253 286 N C 0.289 175.699 175.510 -0.166 0.000 1.466 286 N CA -0.647 52.358 53.050 -0.073 0.000 0.858 286 N CB 0.687 39.157 38.487 -0.029 0.000 1.459 286 N HN -0.091 nan 8.380 nan 0.000 0.532 287 E N -1.007 119.040 120.200 -0.255 0.000 2.118 287 E HA -0.252 4.097 4.350 -0.002 0.000 0.195 287 E C 0.737 176.866 176.600 -0.784 0.000 0.992 287 E CA 1.344 57.388 56.400 -0.594 0.000 0.804 287 E CB -0.268 29.089 29.700 -0.571 0.000 0.741 287 E HN 0.574 nan 8.360 nan 0.000 0.458 288 Y N 1.385 121.441 120.300 -0.407 0.000 2.145 288 Y HA -0.209 4.339 4.550 -0.002 0.000 0.286 288 Y C 1.956 177.779 175.900 -0.130 0.000 1.145 288 Y CA 1.473 59.459 58.100 -0.189 0.000 1.148 288 Y CB -0.286 38.137 38.460 -0.062 0.000 0.981 288 Y HN -0.057 nan 8.280 nan 0.000 0.507 289 L N -0.450 120.646 121.223 -0.212 0.000 2.141 289 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 289 L C 2.375 179.125 176.870 -0.200 0.000 1.094 289 L CA 1.167 55.880 54.840 -0.211 0.000 0.763 289 L CB -0.525 41.504 42.059 -0.050 0.000 0.908 289 L HN 0.301 nan 8.230 nan 0.000 0.437 290 I N -0.894 119.540 120.570 -0.226 0.000 2.163 290 I HA -0.280 3.888 4.170 -0.002 0.000 0.240 290 I C 2.398 178.455 176.117 -0.100 0.000 1.081 290 I CA 1.234 62.442 61.300 -0.154 0.000 1.353 290 I CB -0.344 37.539 38.000 -0.194 0.000 1.054 290 I HN 0.061 nan 8.210 nan 0.000 0.407 291 F N 1.053 120.872 119.950 -0.219 0.000 2.154 291 F HA -0.246 4.281 4.527 -0.001 0.000 0.301 291 F C 2.723 178.342 175.800 -0.302 0.000 1.087 291 F CA 1.115 58.955 58.000 -0.267 0.000 1.274 291 F CB -1.254 37.608 39.000 -0.231 0.000 1.009 291 F HN 0.161 nan 8.300 nan 0.000 0.485 292 Q N 0.628 120.326 119.800 -0.172 0.000 2.050 292 Q HA -0.178 4.161 4.340 -0.002 0.000 0.202 292 Q C 2.223 178.156 176.000 -0.111 0.000 0.980 292 Q CA 1.361 57.039 55.803 -0.208 0.000 0.840 292 Q CB -0.510 28.031 28.738 -0.329 0.000 0.898 292 Q HN 0.432 nan 8.270 nan 0.000 0.424 293 K N 0.160 120.520 120.400 -0.068 0.000 2.097 293 K HA -0.081 4.238 4.320 -0.002 0.000 0.206 293 K C 2.215 178.793 176.600 -0.037 0.000 1.049 293 K CA 0.824 57.138 56.287 0.045 0.000 0.933 293 K CB -0.124 32.478 32.500 0.170 0.000 0.717 293 K HN 0.154 nan 8.250 nan 0.000 0.442 294 I N 1.150 121.522 120.570 -0.330 0.000 2.113 294 I HA -0.285 3.884 4.170 -0.002 0.000 0.238 294 I C 2.253 178.183 176.117 -0.312 0.000 1.070 294 I CA 1.177 62.085 61.300 -0.653 0.000 1.332 294 I CB -0.415 37.208 38.000 -0.628 0.000 1.044 294 I HN 0.143 nan 8.210 nan 0.000 0.402 295 I N -0.768 119.662 120.570 -0.234 0.000 2.454 295 I HA -0.221 3.948 4.170 -0.002 0.000 0.254 295 I C 1.894 177.969 176.117 -0.070 0.000 1.156 295 I CA 1.729 62.927 61.300 -0.171 0.000 1.433 295 I CB -0.627 37.274 38.000 -0.164 0.000 1.082 295 I HN 0.045 nan 8.210 nan 0.000 0.432 296 K N 0.444 120.830 120.400 -0.024 0.000 2.374 296 K HA 0.281 4.600 4.320 -0.002 0.000 0.196 296 K C 0.524 177.192 176.600 0.115 0.000 1.023 296 K CA -0.155 56.152 56.287 0.033 0.000 1.103 296 K CB 0.322 32.837 32.500 0.024 0.000 0.848 296 K HN 0.170 nan 8.250 nan 0.000 0.528 297 L N 2.059 123.401 121.223 0.198 0.000 3.678 297 L HA -0.213 4.126 4.340 -0.002 0.000 0.425 297 L C -0.400 176.724 176.870 0.424 0.000 1.240 297 L CA 0.889 55.976 54.840 0.412 0.000 0.876 297 L CB -1.344 40.927 42.059 0.353 0.000 1.766 297 L HN 0.219 nan 8.230 nan 0.000 0.917 298 E N 1.013 121.450 120.200 0.396 0.000 1.856 298 E HA 0.352 4.701 4.350 -0.002 0.000 0.263 298 E C -0.602 176.155 176.600 0.262 0.000 1.137 298 E CA -0.285 56.261 56.400 0.243 0.000 1.007 298 E CB 0.167 29.955 29.700 0.146 0.000 1.117 298 E HN 0.475 nan 8.360 nan 0.000 0.438 299 Y N 0.326 120.557 120.300 -0.114 0.000 2.588 299 Y HA 0.585 5.133 4.550 -0.003 0.000 0.343 299 Y C -1.248 174.448 175.900 -0.341 0.000 1.065 299 Y CA -1.467 56.386 58.100 -0.411 0.000 1.038 299 Y CB 1.444 39.309 38.460 -0.991 0.000 1.297 299 Y HN -0.036 nan 8.280 nan 0.000 0.467 300 D N 1.768 121.920 120.400 -0.412 0.000 2.671 300 D HA 0.354 4.993 4.640 -0.002 0.000 0.232 300 D C -1.543 174.593 176.300 -0.274 0.000 1.114 300 D CA -0.284 53.503 54.000 -0.354 0.000 0.858 300 D CB 2.481 43.190 40.800 -0.153 0.000 1.544 300 D HN 0.482 nan 8.370 nan 0.000 0.471 301 F N 1.917 121.758 119.950 -0.181 0.000 2.394 301 F HA 0.291 4.816 4.527 -0.003 0.000 0.340 301 F C -1.282 174.454 175.800 -0.106 0.000 1.105 301 F CA -1.314 56.574 58.000 -0.188 0.000 1.124 301 F CB 0.925 39.707 39.000 -0.363 0.000 1.145 301 F HN 0.000 nan 8.300 nan 0.000 0.505 302 P HA 0.099 nan 4.420 nan 0.000 0.274 302 P C 0.316 177.685 177.300 0.114 0.000 1.237 302 P CA -0.255 62.909 63.100 0.107 0.000 0.793 302 P CB 0.976 32.734 31.700 0.097 0.000 0.977 303 E N 0.920 121.162 120.200 0.070 0.000 2.058 303 E HA -0.214 4.134 4.350 -0.002 0.000 0.194 303 E C 1.684 178.322 176.600 0.063 0.000 0.997 303 E CA 1.310 57.742 56.400 0.055 0.000 0.801 303 E CB -0.115 29.607 29.700 0.038 0.000 0.746 303 E HN 0.523 nan 8.360 nan 0.000 0.450 304 K N 0.426 120.861 120.400 0.059 0.000 2.103 304 K HA -0.147 4.171 4.320 -0.002 0.000 0.207 304 K C 0.575 177.138 176.600 -0.062 0.000 1.048 304 K CA 0.136 56.447 56.287 0.040 0.000 0.930 304 K CB -0.345 32.179 32.500 0.041 0.000 0.716 304 K HN -0.067 nan 8.250 nan 0.000 0.444 305 F N 1.918 121.731 119.950 -0.227 0.000 2.480 305 F HA -0.185 4.340 4.527 -0.002 0.000 0.409 305 F C -0.155 175.467 175.800 -0.297 0.000 0.979 305 F CA 0.236 58.031 58.000 -0.341 0.000 1.184 305 F CB 0.039 38.938 39.000 -0.168 0.000 0.925 305 F HN -0.093 nan 8.300 nan 0.000 0.543 306 F N 7.454 127.292 119.950 -0.187 0.000 2.602 306 F HA 0.083 4.608 4.527 -0.003 0.000 0.385 306 F C -1.134 174.671 175.800 0.009 0.000 1.063 306 F CA -1.913 56.019 58.000 -0.114 0.000 1.233 306 F CB -0.526 38.372 39.000 -0.170 0.000 1.067 306 F HN 0.386 nan 8.300 nan 0.000 0.564 307 P HA -0.187 nan 4.420 nan 0.000 0.216 307 P C 1.159 178.507 177.300 0.080 0.000 1.150 307 P CA 1.909 65.057 63.100 0.080 0.000 0.843 307 P CB 0.165 31.902 31.700 0.062 0.000 0.787 308 K N -0.734 119.756 120.400 0.150 0.000 2.103 308 K HA 0.032 4.350 4.320 -0.002 0.000 0.204 308 K C 2.171 178.825 176.600 0.089 0.000 1.052 308 K CA 1.234 57.647 56.287 0.210 0.000 0.945 308 K CB -0.541 32.150 32.500 0.318 0.000 0.722 308 K HN 0.022 nan 8.250 nan 0.000 0.443 309 A N 1.660 124.397 122.820 -0.139 0.000 1.930 309 A HA -0.157 4.161 4.320 -0.002 0.000 0.217 309 A C 2.102 179.655 177.584 -0.052 0.000 1.175 309 A CA 1.240 52.940 52.037 -0.561 0.000 0.627 309 A CB -0.406 18.261 19.000 -0.555 0.000 0.815 309 A HN 0.199 nan 8.150 nan 0.000 0.443 310 R N -0.237 120.310 120.500 0.077 0.000 2.081 310 R HA -0.204 4.134 4.340 -0.002 0.000 0.235 310 R C 1.839 177.965 176.300 -0.289 0.000 1.131 310 R CA 2.027 57.921 56.100 -0.342 0.000 0.960 310 R CB -0.428 29.469 30.300 -0.672 0.000 0.856 310 R HN 0.570 nan 8.270 nan 0.000 0.436 311 D N -0.056 120.278 120.400 -0.110 0.000 2.097 311 D HA -0.190 4.448 4.640 -0.002 0.000 0.195 311 D C 1.925 178.233 176.300 0.014 0.000 0.989 311 D CA 1.001 55.009 54.000 0.012 0.000 0.827 311 D CB -0.006 40.888 40.800 0.157 0.000 0.966 311 D HN 0.171 nan 8.370 nan 0.000 0.456 312 L N 0.089 121.213 121.223 -0.165 0.000 1.989 312 L HA -0.126 4.213 4.340 -0.002 0.000 0.211 312 L C 2.283 179.073 176.870 -0.134 0.000 1.071 312 L CA 1.455 56.049 54.840 -0.410 0.000 0.749 312 L CB -0.743 40.937 42.059 -0.633 0.000 0.890 312 L HN 0.055 nan 8.230 nan 0.000 0.431 313 V N -0.162 119.734 119.914 -0.030 0.000 2.332 313 V HA -0.314 3.804 4.120 -0.002 0.000 0.248 313 V C 2.497 178.663 176.094 0.121 0.000 1.055 313 V CA 2.117 64.472 62.300 0.092 0.000 1.038 313 V CB -0.750 31.261 31.823 0.313 0.000 0.651 313 V HN 0.525 nan 8.190 nan 0.000 0.450 314 E N -0.270 120.030 120.200 0.167 0.000 2.204 314 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 314 E C 2.123 178.782 176.600 0.098 0.000 0.989 314 E CA 0.833 57.336 56.400 0.171 0.000 0.824 314 E CB -0.098 29.668 29.700 0.110 0.000 0.756 314 E HN 0.563 nan 8.360 nan 0.000 0.477 315 K N 0.019 120.454 120.400 0.059 0.000 2.418 315 K HA 0.051 4.370 4.320 -0.002 0.000 0.195 315 K C 1.733 178.361 176.600 0.046 0.000 1.035 315 K CA 0.350 56.673 56.287 0.060 0.000 1.003 315 K CB 0.389 32.931 32.500 0.071 0.000 0.793 315 K HN 0.134 nan 8.250 nan 0.000 0.494 316 L N 0.047 121.276 121.223 0.010 0.000 2.362 316 L HA 0.116 4.454 4.340 -0.002 0.000 0.204 316 L C 0.867 177.688 176.870 -0.081 0.000 1.060 316 L CA 0.132 54.967 54.840 -0.008 0.000 0.827 316 L CB 0.199 42.240 42.059 -0.030 0.000 1.027 316 L HN 0.005 nan 8.230 nan 0.000 0.474 317 L N 2.172 123.254 121.223 -0.234 0.000 2.423 317 L HA 0.214 4.552 4.340 -0.002 0.000 0.249 317 L C -0.935 175.914 176.870 -0.034 0.000 1.276 317 L CA -0.281 54.221 54.840 -0.564 0.000 1.199 317 L CB -0.054 41.519 42.059 -0.811 0.000 1.407 317 L HN -0.058 nan 8.230 nan 0.000 0.410 318 V N 2.238 122.292 119.914 0.233 0.000 2.448 318 V HA 0.209 4.327 4.120 -0.002 0.000 0.295 318 V C 1.194 177.547 176.094 0.433 0.000 1.025 318 V CA -0.579 61.898 62.300 0.294 0.000 0.859 318 V CB 2.349 34.282 31.823 0.183 0.000 0.988 318 V HN 0.547 nan 8.190 nan 0.000 0.431 319 L N 1.231 122.639 121.223 0.308 0.000 2.012 319 L HA -0.072 4.267 4.340 -0.002 0.000 0.210 319 L C 1.192 178.100 176.870 0.063 0.000 1.073 319 L CA 1.368 56.298 54.840 0.150 0.000 0.748 319 L CB -0.093 42.013 42.059 0.078 0.000 0.891 319 L HN 0.719 nan 8.230 nan 0.000 0.431 320 D N 0.303 120.749 120.400 0.077 0.000 2.346 320 D HA 0.148 4.786 4.640 -0.002 0.000 0.260 320 D C 0.857 177.196 176.300 0.064 0.000 1.252 320 D CA 0.327 54.355 54.000 0.046 0.000 0.895 320 D CB 1.655 42.480 40.800 0.042 0.000 1.097 320 D HN 0.141 nan 8.370 nan 0.000 0.489 321 A N 2.993 125.835 122.820 0.036 0.000 2.172 321 A HA -0.108 4.210 4.320 -0.002 0.000 0.216 321 A C 1.785 179.391 177.584 0.037 0.000 1.154 321 A CA 1.585 53.649 52.037 0.045 0.000 0.701 321 A CB -0.435 18.570 19.000 0.008 0.000 0.789 321 A HN 0.634 nan 8.150 nan 0.000 0.465 322 T N -3.940 110.630 114.554 0.027 0.000 3.107 322 T HA 0.197 4.545 4.350 -0.002 0.000 0.249 322 T C 0.999 175.714 174.700 0.026 0.000 1.096 322 T CA 0.280 62.391 62.100 0.018 0.000 1.012 322 T CB 0.102 68.976 68.868 0.009 0.000 0.977 322 T HN 0.302 nan 8.240 nan 0.000 0.527 323 K N 0.929 121.355 120.400 0.043 0.000 2.438 323 K HA 0.277 4.595 4.320 -0.002 0.000 0.205 323 K C 0.138 176.776 176.600 0.063 0.000 1.033 323 K CA -0.226 56.091 56.287 0.050 0.000 1.089 323 K CB 1.032 33.566 32.500 0.056 0.000 0.857 323 K HN 0.335 nan 8.250 nan 0.000 0.522 324 R N 1.251 121.791 120.500 0.066 0.000 2.308 324 R HA 0.182 4.521 4.340 -0.002 0.000 0.305 324 R C -0.173 176.149 176.300 0.036 0.000 1.053 324 R CA -0.795 55.349 56.100 0.073 0.000 0.957 324 R CB 0.621 30.985 30.300 0.106 0.000 1.022 324 R HN -0.097 nan 8.270 nan 0.000 0.461 325 L N 2.911 124.158 121.223 0.041 0.000 2.615 325 L HA 0.067 4.406 4.340 -0.002 0.000 0.271 325 L C 1.111 177.958 176.870 -0.039 0.000 1.183 325 L CA 1.798 56.653 54.840 0.026 0.000 0.933 325 L CB 0.286 42.387 42.059 0.070 0.000 1.199 325 L HN 0.976 nan 8.230 nan 0.000 0.487 326 G N 2.139 110.866 108.800 -0.121 0.000 2.284 326 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.201 326 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.201 326 G C 0.412 175.091 174.900 -0.369 0.000 0.998 326 G CA -0.118 44.770 45.100 -0.353 0.000 0.651 326 G HN 1.064 nan 8.290 nan 0.000 0.489 327 C N 0.727 119.931 119.300 -0.160 0.000 2.563 327 C HA 0.747 5.206 4.460 -0.002 0.000 0.358 327 C C 2.011 176.959 174.990 -0.070 0.000 1.336 327 C CA 0.325 59.284 59.018 -0.098 0.000 2.454 327 C CB 1.029 28.746 27.740 -0.037 0.000 2.448 327 C HN 0.468 nan 8.230 nan 0.000 0.670 328 E N 0.919 121.097 120.200 -0.037 0.000 2.070 328 E HA -0.241 4.108 4.350 -0.002 0.000 0.197 328 E C 1.748 178.340 176.600 -0.013 0.000 1.004 328 E CA 2.063 58.454 56.400 -0.016 0.000 0.805 328 E CB -0.395 29.300 29.700 -0.007 0.000 0.744 328 E HN 0.809 nan 8.360 nan 0.000 0.451 329 E N 0.053 120.246 120.200 -0.011 0.000 2.265 329 E HA -0.064 4.284 4.350 -0.002 0.000 0.196 329 E C 1.565 178.163 176.600 -0.003 0.000 0.996 329 E CA 0.735 57.133 56.400 -0.004 0.000 0.832 329 E CB 0.035 29.735 29.700 -0.001 0.000 0.756 329 E HN 0.157 nan 8.360 nan 0.000 0.491 330 M N -0.328 119.266 119.600 -0.010 0.000 2.419 330 M HA 0.138 4.616 4.480 -0.002 0.000 0.252 330 M C -0.314 175.978 176.300 -0.013 0.000 1.143 330 M CA 0.462 55.757 55.300 -0.007 0.000 0.985 330 M CB -0.077 32.518 32.600 -0.010 0.000 1.489 330 M HN 0.065 nan 8.290 nan 0.000 0.484 331 E N -0.168 120.024 120.200 -0.014 0.000 3.898 331 E HA -0.132 4.216 4.350 -0.002 0.000 0.328 331 E C 0.735 177.324 176.600 -0.018 0.000 0.770 331 E CA 0.194 56.589 56.400 -0.009 0.000 1.267 331 E CB -1.734 27.966 29.700 0.001 0.000 1.646 331 E HN 0.699 nan 8.360 nan 0.000 0.420 332 G N -0.595 108.175 108.800 -0.050 0.000 2.584 332 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.229 332 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.229 332 G C 0.223 175.024 174.900 -0.166 0.000 1.320 332 G CA 0.167 45.218 45.100 -0.082 0.000 0.891 332 G HN 0.093 nan 8.290 nan 0.000 0.573 333 Y N 1.470 121.751 120.300 -0.032 0.000 2.224 333 Y HA -0.001 4.548 4.550 -0.002 0.000 0.289 333 Y C 3.152 178.957 175.900 -0.160 0.000 1.146 333 Y CA 2.794 60.836 58.100 -0.096 0.000 1.182 333 Y CB -0.766 37.620 38.460 -0.123 0.000 0.983 333 Y HN 0.786 nan 8.280 nan 0.000 0.524 334 G N 0.610 109.401 108.800 -0.015 0.000 2.586 334 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.218 334 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.218 334 G C -0.536 174.338 174.900 -0.043 0.000 1.216 334 G CA 1.283 46.346 45.100 -0.061 0.000 0.786 334 G HN 0.289 nan 8.290 nan 0.000 0.583 335 P HA -0.052 nan 4.420 nan 0.000 0.218 335 P C 1.957 179.314 177.300 0.094 0.000 1.148 335 P CA 0.516 63.641 63.100 0.041 0.000 0.822 335 P CB -0.081 31.639 31.700 0.034 0.000 0.784 336 L N 0.236 121.486 121.223 0.045 0.000 2.027 336 L HA -0.102 4.237 4.340 -0.002 0.000 0.206 336 L C 1.926 178.902 176.870 0.176 0.000 1.074 336 L CA 2.001 56.916 54.840 0.126 0.000 0.745 336 L CB -1.144 40.919 42.059 0.006 0.000 0.898 336 L HN -0.197 nan 8.230 nan 0.000 0.433 337 K N -0.413 119.888 120.400 -0.165 0.000 2.209 337 K HA -0.052 4.267 4.320 -0.002 0.000 0.204 337 K C 1.898 178.610 176.600 0.186 0.000 1.048 337 K CA 1.144 57.133 56.287 -0.496 0.000 0.940 337 K CB -0.290 31.480 32.500 -1.216 0.000 0.729 337 K HN 0.483 nan 8.250 nan 0.000 0.451 338 A N 1.060 123.990 122.820 0.183 0.000 2.119 338 A HA -0.090 4.229 4.320 -0.002 0.000 0.216 338 A C 0.723 178.489 177.584 0.303 0.000 1.152 338 A CA 0.155 52.333 52.037 0.234 0.000 0.708 338 A CB -0.516 18.559 19.000 0.125 0.000 0.805 338 A HN 0.294 nan 8.150 nan 0.000 0.460 339 H N 0.755 120.030 119.070 0.342 0.000 3.064 339 H HA 0.010 4.564 4.556 -0.003 0.000 0.329 339 H C -1.641 173.841 175.328 0.258 0.000 1.020 339 H CA -0.757 55.467 56.048 0.292 0.000 1.402 339 H CB 0.866 30.822 29.762 0.324 0.000 1.379 339 H HN 0.028 nan 8.280 nan 0.000 0.594 340 P HA -0.214 nan 4.420 nan 0.000 0.218 340 P C 1.391 178.766 177.300 0.125 0.000 1.146 340 P CA 1.061 64.135 63.100 -0.044 0.000 0.820 340 P CB -0.205 31.397 31.700 -0.164 0.000 0.778 341 F N -0.613 119.441 119.950 0.172 0.000 2.202 341 F HA -0.130 4.395 4.527 -0.003 0.000 0.301 341 F C 1.420 177.098 175.800 -0.204 0.000 1.082 341 F CA 1.294 59.235 58.000 -0.098 0.000 1.313 341 F CB -0.661 38.154 39.000 -0.308 0.000 1.024 341 F HN -0.183 nan 8.300 nan 0.000 0.495 342 F N 0.577 120.613 119.950 0.144 0.000 2.692 342 F HA 0.159 4.684 4.527 -0.003 0.000 0.303 342 F C 0.979 176.769 175.800 -0.016 0.000 1.114 342 F CA -0.377 57.642 58.000 0.031 0.000 1.361 342 F CB -1.251 37.987 39.000 0.398 0.000 1.063 342 F HN -0.129 nan 8.300 nan 0.000 0.550 343 E N 1.268 121.520 120.200 0.087 0.000 2.480 343 E HA 0.072 4.421 4.350 -0.002 0.000 0.258 343 E C 0.981 177.562 176.600 -0.033 0.000 0.984 343 E CA 1.033 57.459 56.400 0.044 0.000 0.930 343 E CB 0.324 30.032 29.700 0.014 0.000 0.936 343 E HN 0.429 nan 8.360 nan 0.000 0.466 344 S N 0.744 116.429 115.700 -0.025 0.000 2.252 344 S HA -0.158 4.310 4.470 -0.002 0.000 0.255 344 S C 0.052 174.581 174.600 -0.118 0.000 1.283 344 S CA 0.511 58.673 58.200 -0.063 0.000 1.272 344 S CB -1.710 61.445 63.200 -0.075 0.000 1.577 344 S HN 0.261 nan 8.310 nan 0.000 0.626 345 V N 3.088 122.889 119.914 -0.189 0.000 2.521 345 V HA 0.435 4.554 4.120 -0.002 0.000 0.286 345 V C 0.826 176.648 176.094 -0.453 0.000 1.034 345 V CA 0.838 62.878 62.300 -0.433 0.000 1.045 345 V CB 1.045 32.388 31.823 -0.800 0.000 0.974 345 V HN 0.542 nan 8.190 nan 0.000 0.480 346 T N 5.948 120.295 114.554 -0.346 0.000 2.811 346 T HA 0.139 4.488 4.350 -0.002 0.000 0.309 346 T C 0.656 175.219 174.700 -0.228 0.000 1.005 346 T CA -0.116 61.873 62.100 -0.184 0.000 0.955 346 T CB 0.171 68.992 68.868 -0.079 0.000 0.970 346 T HN 0.722 nan 8.240 nan 0.000 0.496 347 W N 1.588 122.883 121.300 -0.008 0.000 2.350 347 W HA -0.048 4.612 4.660 0.000 0.000 0.289 347 W C 1.092 177.618 176.519 0.011 0.000 1.215 347 W CA 0.058 57.395 57.345 -0.014 0.000 1.236 347 W CB 0.070 29.518 29.460 -0.019 0.000 1.130 347 W HN 0.428 nan 8.180 nan 0.000 0.541 348 E N 1.800 122.112 120.200 0.188 0.000 2.223 348 E HA -0.002 4.347 4.350 -0.002 0.000 0.282 348 E C -0.002 176.640 176.600 0.071 0.000 1.046 348 E CA 0.075 56.549 56.400 0.124 0.000 0.857 348 E CB -0.007 29.749 29.700 0.093 0.000 1.055 348 E HN 0.106 nan 8.360 nan 0.000 0.409 349 N N 2.449 121.203 118.700 0.091 0.000 2.708 349 N HA -0.214 4.525 4.740 -0.002 0.000 0.255 349 N C 0.547 176.043 175.510 -0.023 0.000 1.046 349 N CA 0.325 53.394 53.050 0.031 0.000 0.715 349 N CB -1.618 36.815 38.487 -0.090 0.000 0.895 349 N HN 0.520 nan 8.380 nan 0.000 0.545 350 L N -0.171 121.118 121.223 0.110 0.000 2.141 350 L HA -0.167 4.171 4.340 -0.002 0.000 0.209 350 L C 2.258 179.255 176.870 0.212 0.000 1.094 350 L CA 1.768 56.677 54.840 0.115 0.000 0.763 350 L CB -0.269 41.862 42.059 0.119 0.000 0.908 350 L HN 0.620 nan 8.230 nan 0.000 0.437 351 H N -2.463 116.608 119.070 0.002 0.000 2.559 351 H HA -0.055 4.500 4.556 -0.002 0.000 0.273 351 H C 1.802 176.945 175.328 -0.308 0.000 1.000 351 H CA 0.512 56.363 56.048 -0.330 0.000 1.195 351 H CB -0.090 29.343 29.762 -0.548 0.000 1.368 351 H HN 0.388 nan 8.280 nan 0.000 0.592 352 Q N 0.118 119.594 119.800 -0.540 0.000 2.319 352 Q HA 0.136 4.475 4.340 -0.002 0.000 0.209 352 Q C -0.028 175.931 176.000 -0.069 0.000 0.884 352 Q CA -0.126 55.468 55.803 -0.349 0.000 0.938 352 Q CB 0.761 29.246 28.738 -0.421 0.000 1.098 352 Q HN 0.610 nan 8.270 nan 0.000 0.517 353 Q N 0.588 120.430 119.800 0.070 0.000 2.235 353 Q HA 0.224 4.563 4.340 -0.002 0.000 0.250 353 Q C -0.667 175.432 176.000 0.166 0.000 0.909 353 Q CA -0.075 55.809 55.803 0.135 0.000 0.910 353 Q CB 1.494 30.366 28.738 0.223 0.000 1.223 353 Q HN -0.064 nan 8.270 nan 0.000 0.432 354 T N 4.543 119.093 114.554 -0.006 0.000 2.779 354 T HA 0.213 4.562 4.350 -0.002 0.000 0.296 354 T C -2.205 172.242 174.700 -0.421 0.000 0.938 354 T CA -1.107 60.911 62.100 -0.137 0.000 1.119 354 T CB 0.284 69.079 68.868 -0.121 0.000 0.891 354 T HN 0.330 nan 8.240 nan 0.000 0.526 355 P HA 0.251 nan 4.420 nan 0.000 0.272 355 P C -2.280 174.557 177.300 -0.771 0.000 1.223 355 P CA -1.330 61.002 63.100 -1.279 0.000 0.784 355 P CB -0.250 30.902 31.700 -0.913 0.000 0.923 356 P HA 0.188 nan 4.420 nan 0.000 0.274 356 P C -0.430 176.722 177.300 -0.247 0.000 1.237 356 P CA -0.265 62.615 63.100 -0.367 0.000 0.793 356 P CB 0.155 31.688 31.700 -0.279 0.000 0.977 357 K N 2.747 123.036 120.400 -0.185 0.000 2.412 357 K HA 0.141 4.459 4.320 -0.002 0.000 0.281 357 K C 0.491 176.991 176.600 -0.167 0.000 1.027 357 K CA -0.298 55.893 56.287 -0.159 0.000 0.989 357 K CB -0.950 31.476 32.500 -0.123 0.000 0.935 357 K HN 0.514 nan 8.250 nan 0.000 0.475 358 L N 3.395 124.487 121.223 -0.217 0.000 2.597 358 L HA 0.117 4.456 4.340 -0.002 0.000 0.271 358 L C 1.178 177.885 176.870 -0.272 0.000 1.157 358 L CA 0.091 54.730 54.840 -0.334 0.000 0.928 358 L CB -0.089 41.668 42.059 -0.503 0.000 1.216 358 L HN 0.944 nan 8.230 nan 0.000 0.481 359 T N 1.395 115.807 114.554 -0.235 0.000 2.863 359 T HA 0.736 5.084 4.350 -0.002 0.000 0.285 359 T C -0.062 174.599 174.700 -0.064 0.000 1.009 359 T CA -0.698 61.332 62.100 -0.117 0.000 0.989 359 T CB 1.888 70.725 68.868 -0.051 0.000 1.004 359 T HN 0.562 nan 8.240 nan 0.000 0.455 360 A N 2.528 125.347 122.820 -0.001 0.000 2.332 360 A HA 0.599 4.918 4.320 -0.002 0.000 0.258 360 A C -1.012 176.674 177.584 0.169 0.000 1.087 360 A CA -0.637 51.452 52.037 0.086 0.000 0.802 360 A CB 0.136 19.168 19.000 0.053 0.000 1.042 360 A HN 0.974 nan 8.150 nan 0.000 0.489 361 Y N 1.491 121.843 120.300 0.086 0.000 2.332 361 Y HA 0.567 5.116 4.550 -0.002 0.000 0.326 361 Y C -0.604 175.317 175.900 0.035 0.000 0.978 361 Y CA -0.500 57.653 58.100 0.088 0.000 1.205 361 Y CB 0.870 39.431 38.460 0.169 0.000 1.131 361 Y HN 0.607 nan 8.280 nan 0.000 0.462 362 L N 0.000 121.009 121.223 -0.356 0.000 2.949 362 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 362 L CA 0.000 54.706 54.840 -0.224 0.000 0.813 362 L CB 0.000 41.974 42.059 -0.142 0.000 0.961 362 L HN 0.000 nan 8.230 nan 0.000 0.502