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 1gze_1_A DATA FIRST_RESID 41 DATA SEQUENCE AYSNTYQEFT NIDQAKAWGN AQYKKYGLSK SEKEAIVSYT KSASEINGKL DATA SEQUENCE RQNKGVINGF PSNLIKQVEL LDKSFNKMKT PENIMLFRGD DPAYLGTEFQ DATA SEQUENCE NTLLNSNGTI NKTAFEKAKA KFLNKDRLEY GYISTSCMNV SQFAGRPIIT DATA SEQUENCE KFKVAKGSKA GYIDPISAFA GQLEMLLPRH STYHIDDMRL SSDGKQIIIT DATA SEQUENCE ATMMGTA 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 41 A HA 0.000 nan 4.320 nan 0.000 0.244 41 A C 0.000 177.900 177.584 0.526 0.000 1.274 41 A CA 0.000 52.114 52.037 0.129 0.000 0.836 41 A CB 0.000 19.039 19.000 0.065 0.000 0.831 42 Y N 1.284 121.599 120.300 0.024 0.000 2.685 42 Y HA 0.382 4.932 4.550 0.001 0.000 0.339 42 Y C 1.106 177.029 175.900 0.037 0.000 0.961 42 Y CA -0.026 58.090 58.100 0.026 0.000 1.330 42 Y CB 0.910 39.383 38.460 0.022 0.000 1.269 42 Y HN 0.663 nan 8.280 nan 0.000 0.566 43 S N 0.993 116.811 115.700 0.198 0.000 2.554 43 S HA 0.337 4.808 4.470 0.001 0.000 0.278 43 S C -0.471 174.208 174.600 0.132 0.000 1.242 43 S CA -0.490 57.800 58.200 0.149 0.000 1.051 43 S CB 0.726 63.997 63.200 0.119 0.000 0.986 43 S HN 0.525 nan 8.310 nan 0.000 0.502 44 N N 1.507 120.303 118.700 0.161 0.000 2.492 44 N HA 0.388 5.128 4.740 0.001 0.000 0.289 44 N C -0.851 174.745 175.510 0.142 0.000 1.133 44 N CA -0.673 52.437 53.050 0.100 0.000 0.961 44 N CB 1.201 39.711 38.487 0.038 0.000 1.186 44 N HN 0.606 nan 8.380 nan 0.000 0.493 45 T N 1.201 115.758 114.554 0.006 0.000 2.856 45 T HA 0.272 4.622 4.350 0.001 0.000 0.292 45 T C -0.889 173.745 174.700 -0.111 0.000 0.980 45 T CA -0.023 62.098 62.100 0.035 0.000 1.091 45 T CB 0.191 69.054 68.868 -0.008 0.000 0.936 45 T HN 0.244 nan 8.240 nan 0.000 0.503 46 Y N 0.801 121.078 120.300 -0.038 0.000 2.409 46 Y HA 0.352 4.902 4.550 0.001 0.000 0.343 46 Y C 0.417 176.249 175.900 -0.113 0.000 0.973 46 Y CA -1.200 56.864 58.100 -0.060 0.000 1.064 46 Y CB 1.513 39.943 38.460 -0.049 0.000 1.207 46 Y HN 0.407 nan 8.280 nan 0.000 0.452 47 Q N 2.813 122.572 119.800 -0.068 0.000 2.293 47 Q HA 0.099 4.439 4.340 0.001 0.000 0.263 47 Q C -0.636 175.161 176.000 -0.337 0.000 1.002 47 Q CA -0.014 55.633 55.803 -0.259 0.000 0.910 47 Q CB 1.243 29.719 28.738 -0.436 0.000 1.185 47 Q HN 0.773 nan 8.270 nan 0.000 0.401 48 E N 3.429 123.466 120.200 -0.271 0.000 2.129 48 E HA 0.236 4.586 4.350 0.001 0.000 0.268 48 E C -1.054 175.413 176.600 -0.222 0.000 0.900 48 E CA -0.619 55.699 56.400 -0.137 0.000 0.755 48 E CB 0.658 30.389 29.700 0.051 0.000 1.117 48 E HN 0.288 nan 8.360 nan 0.000 0.410 49 F N 3.113 123.064 119.950 0.002 0.000 2.494 49 F HA 0.060 4.587 4.527 0.000 0.000 0.369 49 F C 1.715 177.490 175.800 -0.042 0.000 1.098 49 F CA 0.253 58.225 58.000 -0.047 0.000 1.154 49 F CB 1.118 40.074 39.000 -0.073 0.000 1.103 49 F HN 0.432 nan 8.300 nan 0.000 0.549 50 T N 2.630 117.256 114.554 0.119 0.000 3.107 50 T HA 0.022 4.372 4.350 0.001 0.000 0.249 50 T C 0.115 174.845 174.700 0.051 0.000 1.096 50 T CA 0.191 62.325 62.100 0.057 0.000 1.012 50 T CB -0.717 68.171 68.868 0.033 0.000 0.977 50 T HN 0.583 nan 8.240 nan 0.000 0.527 51 N N 0.164 118.914 118.700 0.082 0.000 2.431 51 N HA 0.166 4.906 4.740 0.001 0.000 0.275 51 N C 0.620 176.150 175.510 0.034 0.000 1.091 51 N CA -0.400 52.677 53.050 0.046 0.000 0.922 51 N CB 1.058 39.574 38.487 0.049 0.000 1.666 51 N HN 0.016 nan 8.380 nan 0.000 0.484 52 I N 1.134 121.705 120.570 0.001 0.000 2.226 52 I HA -0.217 3.953 4.170 0.001 0.000 0.245 52 I C 1.200 177.305 176.117 -0.021 0.000 1.100 52 I CA 1.062 62.351 61.300 -0.018 0.000 1.374 52 I CB -0.085 37.902 38.000 -0.023 0.000 1.057 52 I HN 0.534 nan 8.210 nan 0.000 0.413 53 D N 0.392 120.788 120.400 -0.005 0.000 2.178 53 D HA -0.144 4.496 4.640 0.001 0.000 0.202 53 D C 2.239 178.536 176.300 -0.005 0.000 0.974 53 D CA 0.872 54.870 54.000 -0.004 0.000 0.841 53 D CB -0.195 40.608 40.800 0.005 0.000 0.953 53 D HN 0.390 nan 8.370 nan 0.000 0.478 54 Q N 0.402 120.214 119.800 0.020 0.000 2.167 54 Q HA -0.013 4.327 4.340 0.001 0.000 0.202 54 Q C 2.121 178.081 176.000 -0.067 0.000 0.970 54 Q CA 0.846 56.688 55.803 0.066 0.000 0.855 54 Q CB -0.129 28.711 28.738 0.170 0.000 0.911 54 Q HN 0.241 nan 8.270 nan 0.000 0.438 55 A N 0.928 123.598 122.820 -0.250 0.000 1.898 55 A HA -0.111 4.210 4.320 0.001 0.000 0.214 55 A C 2.097 179.477 177.584 -0.341 0.000 1.183 55 A CA 1.149 52.766 52.037 -0.700 0.000 0.622 55 A CB -0.222 18.471 19.000 -0.511 0.000 0.824 55 A HN 0.172 nan 8.150 nan 0.000 0.444 56 K N -0.292 120.023 120.400 -0.142 0.000 2.097 56 K HA -0.042 4.279 4.320 0.001 0.000 0.206 56 K C 2.154 178.663 176.600 -0.153 0.000 1.049 56 K CA 1.046 57.292 56.287 -0.070 0.000 0.933 56 K CB -0.220 32.282 32.500 0.003 0.000 0.717 56 K HN 0.439 nan 8.250 nan 0.000 0.442 57 A N 0.035 122.796 122.820 -0.099 0.000 1.872 57 A HA -0.174 4.147 4.320 0.001 0.000 0.214 57 A C 1.900 179.438 177.584 -0.076 0.000 1.187 57 A CA 1.201 53.198 52.037 -0.066 0.000 0.614 57 A CB -0.900 18.103 19.000 0.004 0.000 0.826 57 A HN 0.670 nan 8.150 nan 0.000 0.442 58 W N 0.865 122.007 121.300 -0.263 0.000 2.467 58 W HA 0.059 4.720 4.660 0.001 0.000 0.275 58 W C 1.951 178.265 176.519 -0.342 0.000 1.239 58 W CA 1.254 58.484 57.345 -0.192 0.000 1.266 58 W CB -0.157 29.287 29.460 -0.027 0.000 1.112 58 W HN 0.262 nan 8.180 nan 0.000 0.576 59 G N 1.022 109.657 108.800 -0.276 0.000 2.453 59 G HA2 -0.333 3.627 3.960 0.001 0.000 0.215 59 G HA3 -0.333 3.627 3.960 0.001 0.000 0.215 59 G C 1.456 175.760 174.900 -0.993 0.000 1.201 59 G CA 1.271 45.699 45.100 -1.120 0.000 0.784 59 G HN 0.230 nan 8.290 nan 0.000 0.545 60 N N 1.244 119.578 118.700 -0.610 0.000 2.223 60 N HA -0.066 4.674 4.740 0.001 0.000 0.185 60 N C 2.368 177.733 175.510 -0.241 0.000 1.016 60 N CA 1.097 54.010 53.050 -0.229 0.000 0.863 60 N CB -0.313 38.116 38.487 -0.096 0.000 0.983 60 N HN 0.299 nan 8.380 nan 0.000 0.429 61 A N 0.558 123.185 122.820 -0.322 0.000 2.172 61 A HA -0.074 4.246 4.320 0.001 0.000 0.216 61 A C 1.980 179.303 177.584 -0.436 0.000 1.154 61 A CA 0.938 52.784 52.037 -0.319 0.000 0.701 61 A CB 0.001 18.830 19.000 -0.285 0.000 0.789 61 A HN 0.175 nan 8.150 nan 0.000 0.465 62 Q N -2.192 117.253 119.800 -0.592 0.000 2.373 62 Q HA 0.012 4.353 4.340 0.001 0.000 0.210 62 Q C 1.675 177.049 176.000 -1.044 0.000 0.913 62 Q CA 0.585 55.950 55.803 -0.730 0.000 0.911 62 Q CB -0.361 27.910 28.738 -0.778 0.000 1.040 62 Q HN 0.774 nan 8.270 nan 0.000 0.521 63 Y N 2.369 122.184 120.300 -0.808 0.000 2.293 63 Y HA -0.104 4.446 4.550 0.001 0.000 0.291 63 Y C 1.849 177.456 175.900 -0.487 0.000 1.137 63 Y CA 0.973 58.676 58.100 -0.661 0.000 1.202 63 Y CB 0.061 38.401 38.460 -0.199 0.000 0.990 63 Y HN -0.054 nan 8.280 nan 0.000 0.537 64 K N 0.409 120.568 120.400 -0.403 0.000 1.969 64 K HA -0.182 4.139 4.320 0.001 0.000 0.216 64 K C 1.822 178.264 176.600 -0.263 0.000 1.048 64 K CA 1.870 57.947 56.287 -0.351 0.000 0.948 64 K CB -0.248 32.100 32.500 -0.253 0.000 0.726 64 K HN 0.187 nan 8.250 nan 0.000 0.442 65 K N 0.286 120.545 120.400 -0.235 0.000 2.589 65 K HA -0.156 4.164 4.320 0.001 0.000 0.195 65 K C 1.648 178.292 176.600 0.072 0.000 1.040 65 K CA 0.809 57.039 56.287 -0.095 0.000 0.950 65 K CB -0.078 32.374 32.500 -0.079 0.000 0.781 65 K HN 0.232 nan 8.250 nan 0.000 0.486 66 Y N 0.466 120.749 120.300 -0.029 0.000 2.201 66 Y HA 0.076 4.627 4.550 0.000 0.000 0.292 66 Y C 1.651 177.541 175.900 -0.016 0.000 1.119 66 Y CA 0.368 58.472 58.100 0.006 0.000 1.127 66 Y CB -0.721 37.786 38.460 0.078 0.000 1.019 66 Y HN 0.224 nan 8.280 nan 0.000 0.514 67 G N 1.390 110.264 108.800 0.124 0.000 2.415 67 G HA2 -0.244 3.716 3.960 0.001 0.000 0.283 67 G HA3 -0.244 3.716 3.960 0.001 0.000 0.283 67 G C -0.531 174.407 174.900 0.063 0.000 1.014 67 G CA -0.049 45.076 45.100 0.042 0.000 1.323 67 G HN 0.225 nan 8.290 nan 0.000 0.502 68 L N 1.325 122.598 121.223 0.084 0.000 2.334 68 L HA 0.574 4.914 4.340 0.001 0.000 0.277 68 L C 1.460 178.352 176.870 0.036 0.000 1.075 68 L CA -0.369 54.510 54.840 0.064 0.000 0.804 68 L CB 1.590 43.712 42.059 0.105 0.000 1.174 68 L HN 0.671 nan 8.230 nan 0.000 0.438 69 S N 1.593 117.303 115.700 0.018 0.000 2.576 69 S HA -0.014 4.457 4.470 0.001 0.000 0.272 69 S C 0.978 175.589 174.600 0.018 0.000 1.352 69 S CA -0.188 58.020 58.200 0.013 0.000 1.021 69 S CB 0.991 64.195 63.200 0.007 0.000 0.887 69 S HN 0.740 nan 8.310 nan 0.000 0.542 70 K N 1.631 122.040 120.400 0.015 0.000 2.147 70 K HA -0.061 4.259 4.320 0.001 0.000 0.205 70 K C 2.156 178.767 176.600 0.018 0.000 1.049 70 K CA 1.901 58.199 56.287 0.018 0.000 0.936 70 K CB -0.849 31.659 32.500 0.013 0.000 0.722 70 K HN 0.513 nan 8.250 nan 0.000 0.446 71 S N 0.233 115.941 115.700 0.014 0.000 2.368 71 S HA -0.128 4.342 4.470 0.001 0.000 0.225 71 S C 1.555 176.161 174.600 0.010 0.000 1.030 71 S CA 1.500 59.708 58.200 0.014 0.000 0.999 71 S CB -0.222 62.986 63.200 0.013 0.000 0.844 71 S HN 0.530 nan 8.310 nan 0.000 0.459 72 E N 0.659 120.860 120.200 0.001 0.000 2.046 72 E HA -0.053 4.298 4.350 0.001 0.000 0.190 72 E C 2.116 178.707 176.600 -0.016 0.000 0.982 72 E CA 0.822 57.210 56.400 -0.019 0.000 0.800 72 E CB -0.090 29.586 29.700 -0.040 0.000 0.756 72 E HN 0.415 nan 8.360 nan 0.000 0.449 73 K N 0.899 121.305 120.400 0.009 0.000 2.281 73 K HA -0.217 4.103 4.320 0.001 0.000 0.203 73 K C 2.054 178.667 176.600 0.021 0.000 1.046 73 K CA 1.554 57.856 56.287 0.025 0.000 0.938 73 K CB -0.106 32.429 32.500 0.058 0.000 0.737 73 K HN 0.325 nan 8.250 nan 0.000 0.458 74 E N 0.008 120.221 120.200 0.021 0.000 2.400 74 E HA 0.042 4.392 4.350 0.001 0.000 0.195 74 E C 1.767 178.388 176.600 0.036 0.000 1.012 74 E CA 0.507 56.925 56.400 0.030 0.000 0.875 74 E CB 0.151 29.868 29.700 0.029 0.000 0.859 74 E HN 0.174 nan 8.360 nan 0.000 0.498 75 A N 1.418 124.252 122.820 0.024 0.000 1.970 75 A HA 0.077 4.398 4.320 0.001 0.000 0.216 75 A C 2.149 179.755 177.584 0.037 0.000 1.170 75 A CA 0.626 52.681 52.037 0.029 0.000 0.645 75 A CB -0.395 18.607 19.000 0.004 0.000 0.816 75 A HN 0.285 nan 8.150 nan 0.000 0.447 76 I N -0.548 120.024 120.570 0.003 0.000 2.353 76 I HA -0.147 4.023 4.170 0.001 0.000 0.248 76 I C 2.205 178.383 176.117 0.102 0.000 1.119 76 I CA 0.798 62.106 61.300 0.014 0.000 1.417 76 I CB -0.124 37.840 38.000 -0.061 0.000 1.078 76 I HN 0.123 nan 8.210 nan 0.000 0.421 77 V N -0.293 119.662 119.914 0.068 0.000 2.427 77 V HA -0.242 3.879 4.120 0.001 0.000 0.248 77 V C 2.515 178.673 176.094 0.107 0.000 1.051 77 V CA 2.006 64.356 62.300 0.083 0.000 1.048 77 V CB -0.268 31.589 31.823 0.056 0.000 0.666 77 V HN 0.389 nan 8.190 nan 0.000 0.456 78 S N -1.293 114.464 115.700 0.094 0.000 2.406 78 S HA -0.179 4.291 4.470 0.001 0.000 0.228 78 S C 1.932 176.577 174.600 0.074 0.000 1.020 78 S CA 1.134 59.381 58.200 0.078 0.000 0.965 78 S CB -0.350 62.892 63.200 0.070 0.000 0.798 78 S HN 0.708 nan 8.310 nan 0.000 0.488 79 Y N 2.567 122.864 120.300 -0.004 0.000 2.352 79 Y HA -0.084 4.466 4.550 0.001 0.000 0.292 79 Y C 2.423 178.322 175.900 -0.001 0.000 1.136 79 Y CA 1.972 60.061 58.100 -0.019 0.000 1.227 79 Y CB -0.703 37.708 38.460 -0.082 0.000 0.991 79 Y HN 0.442 nan 8.280 nan 0.000 0.545 80 T N -2.970 111.525 114.554 -0.099 0.000 3.014 80 T HA -0.001 4.349 4.350 0.001 0.000 0.263 80 T C 1.456 176.068 174.700 -0.147 0.000 1.078 80 T CA 0.839 62.849 62.100 -0.150 0.000 1.135 80 T CB -0.165 68.738 68.868 0.058 0.000 0.895 80 T HN 0.257 nan 8.240 nan 0.000 0.480 81 K N 0.797 121.142 120.400 -0.090 0.000 2.417 81 K HA 0.333 4.653 4.320 0.001 0.000 0.196 81 K C 0.627 177.140 176.600 -0.145 0.000 1.023 81 K CA -0.003 56.202 56.287 -0.136 0.000 1.122 81 K CB 0.500 32.958 32.500 -0.070 0.000 0.850 81 K HN 0.193 nan 8.250 nan 0.000 0.521 82 S N -0.638 114.955 115.700 -0.177 0.000 2.904 82 S HA 0.151 4.622 4.470 0.001 0.000 0.260 82 S C 1.155 175.628 174.600 -0.210 0.000 1.000 82 S CA -0.039 58.072 58.200 -0.148 0.000 1.274 82 S CB 0.877 64.034 63.200 -0.071 0.000 1.196 82 S HN 0.314 nan 8.310 nan 0.000 0.678 83 A N 1.640 124.199 122.820 -0.435 0.000 1.971 83 A HA -0.182 4.138 4.320 0.001 0.000 0.222 83 A C 2.196 179.691 177.584 -0.149 0.000 1.182 83 A CA 2.462 54.158 52.037 -0.569 0.000 0.649 83 A CB -0.897 17.685 19.000 -0.697 0.000 0.818 83 A HN 0.441 nan 8.150 nan 0.000 0.458 84 S N -1.279 114.356 115.700 -0.108 0.000 2.348 84 S HA -0.189 4.281 4.470 0.001 0.000 0.221 84 S C 2.066 176.663 174.600 -0.006 0.000 1.033 84 S CA 1.551 59.733 58.200 -0.030 0.000 1.010 84 S CB -0.302 62.874 63.200 -0.040 0.000 0.891 84 S HN 0.736 nan 8.310 nan 0.000 0.442 85 E N 0.161 120.342 120.200 -0.032 0.000 2.118 85 E HA -0.141 4.210 4.350 0.001 0.000 0.195 85 E C 1.940 178.530 176.600 -0.017 0.000 0.992 85 E CA 1.325 57.708 56.400 -0.030 0.000 0.804 85 E CB -0.149 29.522 29.700 -0.049 0.000 0.741 85 E HN 0.564 nan 8.360 nan 0.000 0.458 86 I N 0.944 121.532 120.570 0.030 0.000 2.235 86 I HA -0.216 3.954 4.170 0.001 0.000 0.241 86 I C 2.121 178.341 176.117 0.172 0.000 1.085 86 I CA 0.595 61.953 61.300 0.097 0.000 1.378 86 I CB -0.414 37.734 38.000 0.246 0.000 1.076 86 I HN 0.104 nan 8.210 nan 0.000 0.415 87 N N 1.388 120.229 118.700 0.236 0.000 2.205 87 N HA -0.135 4.605 4.740 0.001 0.000 0.186 87 N C 1.864 177.475 175.510 0.170 0.000 1.015 87 N CA 1.598 54.796 53.050 0.245 0.000 0.862 87 N CB -0.611 38.028 38.487 0.254 0.000 0.986 87 N HN 0.447 nan 8.380 nan 0.000 0.429 88 G N 1.385 110.253 108.800 0.113 0.000 2.418 88 G HA2 -0.205 3.755 3.960 0.001 0.000 0.217 88 G HA3 -0.205 3.755 3.960 0.001 0.000 0.217 88 G C 1.611 176.558 174.900 0.079 0.000 1.158 88 G CA 0.509 45.660 45.100 0.084 0.000 0.771 88 G HN 0.236 nan 8.290 nan 0.000 0.545 89 K N -0.185 120.242 120.400 0.044 0.000 2.366 89 K HA 0.199 4.519 4.320 0.001 0.000 0.198 89 K C 2.403 179.156 176.600 0.255 0.000 1.044 89 K CA 0.180 56.487 56.287 0.034 0.000 0.973 89 K CB -0.028 32.288 32.500 -0.306 0.000 0.767 89 K HN 0.331 nan 8.250 nan 0.000 0.475 90 L N -0.070 121.310 121.223 0.262 0.000 2.127 90 L HA -0.055 4.286 4.340 0.001 0.000 0.203 90 L C 2.443 179.431 176.870 0.197 0.000 1.080 90 L CA 0.918 55.935 54.840 0.296 0.000 0.768 90 L CB -0.225 41.988 42.059 0.258 0.000 0.924 90 L HN 0.040 nan 8.230 nan 0.000 0.444 91 R N -0.607 120.012 120.500 0.198 0.000 2.115 91 R HA -0.136 4.204 4.340 0.001 0.000 0.230 91 R C 2.257 178.609 176.300 0.086 0.000 1.111 91 R CA 0.910 57.136 56.100 0.210 0.000 0.976 91 R CB -0.148 30.273 30.300 0.201 0.000 0.870 91 R HN 0.441 nan 8.270 nan 0.000 0.445 92 Q N 0.885 120.735 119.800 0.084 0.000 1.856 92 Q HA -0.142 4.198 4.340 0.001 0.000 0.233 92 Q C 0.963 176.959 176.000 -0.006 0.000 0.995 92 Q CA 1.686 57.521 55.803 0.052 0.000 0.877 92 Q CB -0.263 28.524 28.738 0.082 0.000 0.937 92 Q HN 0.302 nan 8.270 nan 0.000 0.423 93 N N 1.115 119.834 118.700 0.033 0.000 2.535 93 N HA 0.008 4.748 4.740 0.001 0.000 0.203 93 N C -0.831 174.581 175.510 -0.165 0.000 1.301 93 N CA 0.189 53.225 53.050 -0.024 0.000 0.859 93 N CB -0.096 38.425 38.487 0.056 0.000 1.055 93 N HN 0.158 nan 8.380 nan 0.000 0.457 94 K N 0.027 120.234 120.400 -0.322 0.000 4.075 94 K HA -0.277 4.043 4.320 0.001 0.000 0.278 94 K C 0.988 177.278 176.600 -0.516 0.000 0.862 94 K CA 0.388 56.199 56.287 -0.794 0.000 0.762 94 K CB -1.526 30.536 32.500 -0.729 0.000 1.660 94 K HN 0.622 nan 8.250 nan 0.000 0.437 95 G N -0.887 107.761 108.800 -0.254 0.000 2.245 95 G HA2 -0.328 3.632 3.960 0.001 0.000 0.264 95 G HA3 -0.328 3.632 3.960 0.001 0.000 0.264 95 G C 0.238 175.034 174.900 -0.173 0.000 0.985 95 G CA 0.193 45.254 45.100 -0.066 0.000 0.625 95 G HN 0.384 nan 8.290 nan 0.000 0.536 96 V N 1.402 121.175 119.914 -0.234 0.000 2.461 96 V HA 0.493 4.613 4.120 0.001 0.000 0.275 96 V C 1.454 177.162 176.094 -0.644 0.000 1.047 96 V CA 0.380 62.496 62.300 -0.306 0.000 0.955 96 V CB 1.418 33.116 31.823 -0.209 0.000 0.988 96 V HN 0.310 nan 8.190 nan 0.000 0.471 97 I N 3.786 123.961 120.570 -0.658 0.000 4.057 97 I HA 0.100 4.270 4.170 0.001 0.000 0.334 97 I C 1.161 177.003 176.117 -0.458 0.000 1.308 97 I CA 0.051 60.748 61.300 -1.005 0.000 1.125 97 I CB -0.052 37.634 38.000 -0.524 0.000 1.034 97 I HN 0.654 nan 8.210 nan 0.000 0.401 98 N N 1.978 120.517 118.700 -0.268 0.000 2.542 98 N HA 0.060 4.800 4.740 0.001 0.000 0.234 98 N C 0.962 176.440 175.510 -0.053 0.000 1.257 98 N CA 0.653 53.636 53.050 -0.112 0.000 0.883 98 N CB 0.332 38.766 38.487 -0.088 0.000 1.197 98 N HN 0.440 nan 8.380 nan 0.000 0.488 99 G N -0.862 107.927 108.800 -0.018 0.000 3.193 99 G HA2 0.150 4.111 3.960 0.001 0.000 0.183 99 G HA3 0.150 4.111 3.960 0.001 0.000 0.183 99 G C -0.066 174.983 174.900 0.249 0.000 1.254 99 G CA -0.414 44.740 45.100 0.089 0.000 0.898 99 G HN 0.212 nan 8.290 nan 0.000 0.816 100 F N 1.627 121.589 119.950 0.019 0.000 2.496 100 F HA 0.255 4.782 4.527 0.001 0.000 0.344 100 F C -1.511 174.305 175.800 0.027 0.000 1.155 100 F CA -1.868 56.149 58.000 0.028 0.000 1.302 100 F CB 0.787 39.810 39.000 0.039 0.000 1.159 100 F HN -0.086 nan 8.300 nan 0.000 0.595 101 P HA -0.013 nan 4.420 nan 0.000 0.270 101 P C 0.262 177.633 177.300 0.118 0.000 1.223 101 P CA 0.117 63.279 63.100 0.104 0.000 0.785 101 P CB 0.839 32.566 31.700 0.047 0.000 0.923 102 S N 1.254 117.005 115.700 0.084 0.000 2.377 102 S HA -0.259 4.212 4.470 0.001 0.000 0.224 102 S C 1.875 176.523 174.600 0.081 0.000 1.042 102 S CA 1.758 60.004 58.200 0.077 0.000 1.086 102 S CB -0.974 62.258 63.200 0.053 0.000 0.995 102 S HN 0.486 nan 8.310 nan 0.000 0.428 103 N N 0.654 119.393 118.700 0.064 0.000 2.089 103 N HA -0.174 4.566 4.740 0.001 0.000 0.198 103 N C 1.674 177.232 175.510 0.081 0.000 1.017 103 N CA 1.725 54.810 53.050 0.060 0.000 0.880 103 N CB -0.542 37.970 38.487 0.042 0.000 1.042 103 N HN 0.299 nan 8.380 nan 0.000 0.446 104 L N 1.469 122.751 121.223 0.099 0.000 2.023 104 L HA 0.018 4.358 4.340 0.001 0.000 0.205 104 L C 2.281 179.290 176.870 0.231 0.000 1.073 104 L CA 1.024 55.950 54.840 0.142 0.000 0.745 104 L CB -0.656 41.454 42.059 0.086 0.000 0.900 104 L HN 0.160 nan 8.230 nan 0.000 0.435 105 I N -0.552 120.170 120.570 0.253 0.000 2.236 105 I HA -0.371 3.800 4.170 0.001 0.000 0.249 105 I C 2.480 178.683 176.117 0.143 0.000 1.102 105 I CA 1.468 62.892 61.300 0.207 0.000 1.365 105 I CB -0.491 37.588 38.000 0.133 0.000 1.051 105 I HN 0.262 nan 8.210 nan 0.000 0.420 106 K N 1.412 121.881 120.400 0.116 0.000 2.001 106 K HA -0.233 4.088 4.320 0.001 0.000 0.208 106 K C 2.161 178.819 176.600 0.096 0.000 1.048 106 K CA 1.713 58.052 56.287 0.088 0.000 0.932 106 K CB -0.530 32.011 32.500 0.068 0.000 0.715 106 K HN 0.279 nan 8.250 nan 0.000 0.437 107 Q N -0.050 119.814 119.800 0.107 0.000 2.112 107 Q HA -0.155 4.185 4.340 0.001 0.000 0.206 107 Q C 1.852 177.934 176.000 0.136 0.000 0.987 107 Q CA 2.181 58.047 55.803 0.106 0.000 0.858 107 Q CB -0.044 28.762 28.738 0.113 0.000 0.905 107 Q HN 0.218 nan 8.270 nan 0.000 0.420 108 V N 0.960 120.996 119.914 0.203 0.000 2.332 108 V HA -0.267 3.853 4.120 0.001 0.000 0.248 108 V C 1.994 178.215 176.094 0.212 0.000 1.055 108 V CA 2.238 64.702 62.300 0.273 0.000 1.038 108 V CB -0.596 31.417 31.823 0.315 0.000 0.651 108 V HN 0.406 nan 8.190 nan 0.000 0.450 109 E N -0.087 120.199 120.200 0.143 0.000 2.106 109 E HA -0.141 4.210 4.350 0.001 0.000 0.192 109 E C 2.258 178.912 176.600 0.091 0.000 0.984 109 E CA 1.062 57.525 56.400 0.105 0.000 0.806 109 E CB -0.154 29.589 29.700 0.072 0.000 0.750 109 E HN 0.512 nan 8.360 nan 0.000 0.458 110 L N 0.628 121.895 121.223 0.073 0.000 2.093 110 L HA -0.180 4.160 4.340 0.001 0.000 0.208 110 L C 2.425 179.299 176.870 0.006 0.000 1.085 110 L CA 0.775 55.635 54.840 0.035 0.000 0.755 110 L CB -0.304 41.769 42.059 0.024 0.000 0.904 110 L HN 0.185 nan 8.230 nan 0.000 0.435 111 L N -0.571 120.663 121.223 0.018 0.000 2.056 111 L HA -0.223 4.117 4.340 0.001 0.000 0.207 111 L C 2.283 179.223 176.870 0.117 0.000 1.078 111 L CA 1.090 55.889 54.840 -0.068 0.000 0.749 111 L CB -0.588 41.358 42.059 -0.187 0.000 0.901 111 L HN 0.274 nan 8.230 nan 0.000 0.433 112 D N 0.038 120.601 120.400 0.271 0.000 2.104 112 D HA -0.208 4.432 4.640 0.001 0.000 0.194 112 D C 2.102 178.552 176.300 0.249 0.000 0.994 112 D CA 1.174 55.386 54.000 0.353 0.000 0.830 112 D CB -0.030 40.903 40.800 0.221 0.000 0.959 112 D HN 0.031 nan 8.370 nan 0.000 0.452 113 K N 0.896 121.366 120.400 0.117 0.000 2.032 113 K HA -0.074 4.246 4.320 0.001 0.000 0.209 113 K C 2.046 178.647 176.600 0.002 0.000 1.048 113 K CA 1.206 57.527 56.287 0.057 0.000 0.927 113 K CB -0.453 32.063 32.500 0.026 0.000 0.712 113 K HN -0.078 nan 8.250 nan 0.000 0.441 114 S N 0.087 115.730 115.700 -0.094 0.000 2.407 114 S HA -0.154 4.316 4.470 0.001 0.000 0.235 114 S C 1.624 176.034 174.600 -0.317 0.000 1.036 114 S CA 1.439 59.489 58.200 -0.249 0.000 1.013 114 S CB -0.508 62.437 63.200 -0.425 0.000 0.820 114 S HN 0.258 nan 8.310 nan 0.000 0.476 115 F N 2.242 122.154 119.950 -0.063 0.000 2.604 115 F HA 0.068 4.595 4.527 0.000 0.000 0.298 115 F C 2.058 177.824 175.800 -0.057 0.000 1.131 115 F CA 0.100 58.059 58.000 -0.068 0.000 1.457 115 F CB -0.528 38.463 39.000 -0.015 0.000 1.095 115 F HN 0.177 nan 8.300 nan 0.000 0.574 116 N N 0.459 119.216 118.700 0.094 0.000 2.309 116 N HA -0.122 4.618 4.740 0.001 0.000 0.182 116 N C 1.477 176.997 175.510 0.016 0.000 1.018 116 N CA 1.035 54.120 53.050 0.058 0.000 0.876 116 N CB -0.091 38.421 38.487 0.041 0.000 0.972 116 N HN 0.389 nan 8.380 nan 0.000 0.434 117 K N -0.293 120.079 120.400 -0.047 0.000 2.308 117 K HA 0.238 4.559 4.320 0.001 0.000 0.197 117 K C 0.400 176.876 176.600 -0.207 0.000 1.049 117 K CA 0.313 56.553 56.287 -0.078 0.000 0.991 117 K CB 0.409 32.865 32.500 -0.074 0.000 0.836 117 K HN 0.064 nan 8.250 nan 0.000 0.500 118 M N 2.486 121.881 119.600 -0.342 0.000 2.152 118 M HA 0.245 4.725 4.480 0.001 0.000 0.354 118 M C -0.571 175.691 176.300 -0.063 0.000 1.173 118 M CA -0.237 54.736 55.300 -0.544 0.000 1.110 118 M CB 0.679 32.808 32.600 -0.785 0.000 1.366 118 M HN -0.173 nan 8.290 nan 0.000 0.415 119 K N 0.886 121.315 120.400 0.048 0.000 2.279 119 K HA 0.667 4.987 4.320 0.001 0.000 0.238 119 K C -0.297 176.431 176.600 0.213 0.000 1.084 119 K CA -0.675 55.695 56.287 0.139 0.000 0.885 119 K CB 1.638 34.207 32.500 0.115 0.000 1.319 119 K HN 0.388 nan 8.250 nan 0.000 0.494 120 T N 1.498 116.186 114.554 0.223 0.000 2.824 120 T HA 0.307 4.657 4.350 0.001 0.000 0.282 120 T C -1.761 173.084 174.700 0.241 0.000 0.993 120 T CA -2.234 60.046 62.100 0.300 0.000 0.967 120 T CB 0.978 70.063 68.868 0.362 0.000 0.960 120 T HN 0.156 nan 8.240 nan 0.000 0.441 121 P HA -0.079 nan 4.420 nan 0.000 0.215 121 P C 0.245 177.646 177.300 0.169 0.000 1.163 121 P CA 1.326 64.541 63.100 0.191 0.000 0.894 121 P CB 0.457 32.285 31.700 0.212 0.000 0.791 122 E N -1.477 118.850 120.200 0.212 0.000 2.445 122 E HA 0.255 4.605 4.350 0.001 0.000 0.273 122 E C -0.346 176.296 176.600 0.070 0.000 0.961 122 E CA -1.042 55.420 56.400 0.104 0.000 0.807 122 E CB 1.002 30.744 29.700 0.070 0.000 1.362 122 E HN -0.030 nan 8.360 nan 0.000 0.453 123 N N 1.860 120.518 118.700 -0.069 0.000 2.411 123 N HA 0.093 4.833 4.740 0.001 0.000 0.261 123 N C -0.156 175.335 175.510 -0.032 0.000 1.248 123 N CA 0.780 53.723 53.050 -0.179 0.000 0.885 123 N CB 0.061 38.132 38.487 -0.694 0.000 1.062 123 N HN 0.340 nan 8.380 nan 0.000 0.471 124 I N -2.160 118.514 120.570 0.173 0.000 3.042 124 I HA 0.561 4.732 4.170 0.001 0.000 0.310 124 I C -0.599 175.668 176.117 0.251 0.000 1.117 124 I CA -1.075 60.315 61.300 0.150 0.000 1.003 124 I CB 2.252 40.314 38.000 0.104 0.000 1.228 124 I HN 0.138 nan 8.210 nan 0.000 0.443 125 M N 4.107 123.776 119.600 0.115 0.000 2.243 125 M HA 0.575 5.056 4.480 0.001 0.000 0.324 125 M C -1.461 174.885 176.300 0.077 0.000 1.031 125 M CA -0.631 54.675 55.300 0.011 0.000 0.949 125 M CB 1.967 34.516 32.600 -0.084 0.000 1.615 125 M HN 0.555 nan 8.290 nan 0.000 0.430 126 L N 3.227 124.472 121.223 0.035 0.000 2.322 126 L HA 0.680 5.020 4.340 0.001 0.000 0.269 126 L C -1.335 175.517 176.870 -0.030 0.000 1.012 126 L CA -0.800 54.164 54.840 0.207 0.000 0.815 126 L CB 1.843 44.072 42.059 0.283 0.000 1.295 126 L HN 0.525 nan 8.230 nan 0.000 0.438 127 F N 0.645 120.671 119.950 0.127 0.000 2.507 127 F HA 0.621 5.148 4.527 0.000 0.000 0.325 127 F C 0.067 175.823 175.800 -0.074 0.000 1.116 127 F CA -0.584 57.421 58.000 0.007 0.000 0.930 127 F CB 1.787 40.861 39.000 0.123 0.000 1.146 127 F HN 0.296 nan 8.300 nan 0.000 0.447 128 R N 0.819 121.138 120.500 -0.302 0.000 2.807 128 R HA 0.836 5.176 4.340 0.001 0.000 0.276 128 R C -0.963 174.730 176.300 -1.012 0.000 0.979 128 R CA -0.923 54.815 56.100 -0.604 0.000 0.928 128 R CB 2.223 32.343 30.300 -0.300 0.000 1.191 128 R HN 0.881 nan 8.270 nan 0.000 0.471 129 G N 2.013 110.083 108.800 -1.216 0.000 2.530 129 G HA2 0.445 4.405 3.960 0.001 0.000 0.316 129 G HA3 0.445 4.405 3.960 0.001 0.000 0.316 129 G C -1.389 173.257 174.900 -0.423 0.000 1.298 129 G CA -0.394 44.214 45.100 -0.821 0.000 0.948 129 G HN 0.594 nan 8.290 nan 0.000 0.486 130 D N 1.169 121.355 120.400 -0.357 0.000 2.645 130 D HA 0.297 4.937 4.640 0.001 0.000 0.228 130 D C -1.013 175.221 176.300 -0.110 0.000 1.148 130 D CA -0.492 53.347 54.000 -0.267 0.000 0.860 130 D CB 2.880 43.347 40.800 -0.556 0.000 1.548 130 D HN 0.207 nan 8.370 nan 0.000 0.460 131 D N 0.451 120.842 120.400 -0.016 0.000 2.387 131 D HA 0.187 4.827 4.640 0.001 0.000 0.251 131 D C -1.283 175.073 176.300 0.094 0.000 1.141 131 D CA -1.692 52.331 54.000 0.038 0.000 0.987 131 D CB 0.984 41.816 40.800 0.053 0.000 1.116 131 D HN -0.035 nan 8.370 nan 0.000 0.491 132 P HA -0.165 nan 4.420 nan 0.000 0.216 132 P C 0.811 178.214 177.300 0.171 0.000 1.150 132 P CA 1.440 64.624 63.100 0.140 0.000 0.843 132 P CB 0.015 31.803 31.700 0.146 0.000 0.787 133 A N -1.411 121.503 122.820 0.156 0.000 2.234 133 A HA -0.215 4.105 4.320 0.001 0.000 0.216 133 A C 2.159 179.839 177.584 0.159 0.000 1.167 133 A CA 1.111 53.241 52.037 0.154 0.000 0.698 133 A CB -1.713 17.361 19.000 0.124 0.000 0.779 133 A HN 0.206 nan 8.150 nan 0.000 0.475 134 Y N 0.193 120.511 120.300 0.030 0.000 2.200 134 Y HA -0.066 4.484 4.550 0.000 0.000 0.290 134 Y C 1.712 177.588 175.900 -0.040 0.000 1.137 134 Y CA 1.718 59.811 58.100 -0.013 0.000 1.163 134 Y CB -0.238 38.184 38.460 -0.064 0.000 0.988 134 Y HN 0.210 nan 8.280 nan 0.000 0.518 135 L N -0.118 120.978 121.223 -0.213 0.000 2.291 135 L HA 0.193 4.533 4.340 0.001 0.000 0.214 135 L C 0.884 177.815 176.870 0.102 0.000 1.120 135 L CA 0.685 55.335 54.840 -0.316 0.000 0.799 135 L CB -0.665 41.047 42.059 -0.578 0.000 0.925 135 L HN 0.466 nan 8.230 nan 0.000 0.446 136 G N -1.747 107.184 108.800 0.218 0.000 2.337 136 G HA2 -0.020 3.941 3.960 0.001 0.000 0.310 136 G HA3 -0.020 3.941 3.960 0.001 0.000 0.310 136 G C 0.365 175.443 174.900 0.298 0.000 1.534 136 G CA -0.139 45.156 45.100 0.325 0.000 0.982 136 G HN -0.064 nan 8.290 nan 0.000 0.672 137 T N -0.870 113.792 114.554 0.179 0.000 2.849 137 T HA -0.125 4.226 4.350 0.001 0.000 0.270 137 T C 1.932 176.687 174.700 0.091 0.000 1.066 137 T CA 2.148 64.319 62.100 0.118 0.000 1.130 137 T CB -0.206 68.705 68.868 0.072 0.000 0.864 137 T HN 0.788 nan 8.240 nan 0.000 0.481 138 E N 1.080 121.317 120.200 0.062 0.000 2.208 138 E HA -0.071 4.279 4.350 0.001 0.000 0.193 138 E C 1.391 177.887 176.600 -0.174 0.000 0.988 138 E CA 0.780 57.114 56.400 -0.111 0.000 0.828 138 E CB -0.644 28.892 29.700 -0.273 0.000 0.763 138 E HN 0.614 nan 8.360 nan 0.000 0.478 139 F N 1.403 121.387 119.950 0.056 0.000 2.789 139 F HA 0.137 4.664 4.527 0.000 0.000 0.300 139 F C 2.503 178.341 175.800 0.063 0.000 1.132 139 F CA 0.109 58.150 58.000 0.069 0.000 1.404 139 F CB -0.155 38.904 39.000 0.100 0.000 1.114 139 F HN -0.028 nan 8.300 nan 0.000 0.584 140 Q N 1.428 121.354 119.800 0.210 0.000 2.012 140 Q HA -0.233 4.108 4.340 0.001 0.000 0.211 140 Q C 0.847 176.910 176.000 0.105 0.000 1.009 140 Q CA 2.211 58.098 55.803 0.140 0.000 0.866 140 Q CB -0.221 28.575 28.738 0.097 0.000 0.945 140 Q HN 0.241 nan 8.270 nan 0.000 0.414 141 N N -1.255 117.488 118.700 0.072 0.000 2.401 141 N HA 0.133 4.874 4.740 0.001 0.000 0.264 141 N C -0.385 175.151 175.510 0.042 0.000 1.238 141 N CA 0.356 53.437 53.050 0.052 0.000 0.889 141 N CB 1.290 39.797 38.487 0.033 0.000 1.196 141 N HN 0.196 nan 8.380 nan 0.000 0.511 142 T N -0.289 114.301 114.554 0.060 0.000 2.989 142 T HA 0.204 4.554 4.350 0.001 0.000 0.250 142 T C 1.792 176.550 174.700 0.097 0.000 0.981 142 T CA -0.295 61.829 62.100 0.039 0.000 0.980 142 T CB 0.729 69.570 68.868 -0.045 0.000 1.133 142 T HN 0.076 nan 8.240 nan 0.000 0.489 143 L N 0.585 121.913 121.223 0.176 0.000 2.042 143 L HA 0.049 4.389 4.340 0.001 0.000 0.210 143 L C -0.360 176.587 176.870 0.129 0.000 1.076 143 L CA 1.434 56.403 54.840 0.216 0.000 0.749 143 L CB 0.004 42.213 42.059 0.250 0.000 0.893 143 L HN 0.204 nan 8.230 nan 0.000 0.432 144 L N -0.005 121.273 121.223 0.092 0.000 2.362 144 L HA 0.326 4.667 4.340 0.001 0.000 0.275 144 L C -0.288 176.609 176.870 0.045 0.000 0.998 144 L CA -0.501 54.374 54.840 0.059 0.000 0.820 144 L CB 1.463 43.549 42.059 0.046 0.000 1.270 144 L HN -0.036 nan 8.230 nan 0.000 0.415 145 N N 0.273 118.994 118.700 0.036 0.000 2.482 145 N HA 0.066 4.806 4.740 0.001 0.000 0.260 145 N C 1.021 176.544 175.510 0.022 0.000 1.236 145 N CA 0.072 53.138 53.050 0.027 0.000 0.938 145 N CB 1.144 39.645 38.487 0.023 0.000 1.128 145 N HN 0.721 nan 8.380 nan 0.000 0.448 146 S N -0.033 115.679 115.700 0.019 0.000 2.537 146 S HA -0.154 4.316 4.470 0.001 0.000 0.240 146 S C 1.190 175.798 174.600 0.012 0.000 0.981 146 S CA 0.715 58.924 58.200 0.016 0.000 0.948 146 S CB -0.257 62.951 63.200 0.013 0.000 0.759 146 S HN 0.575 nan 8.310 nan 0.000 0.531 147 N N 1.196 119.903 118.700 0.012 0.000 2.463 147 N HA 0.163 4.904 4.740 0.001 0.000 0.181 147 N C 1.374 176.888 175.510 0.007 0.000 1.078 147 N CA 0.911 53.967 53.050 0.008 0.000 0.902 147 N CB -0.287 38.205 38.487 0.008 0.000 0.970 147 N HN 0.569 nan 8.380 nan 0.000 0.451 148 G N -1.603 107.202 108.800 0.009 0.000 2.241 148 G HA2 -0.274 3.687 3.960 0.001 0.000 0.244 148 G HA3 -0.274 3.687 3.960 0.001 0.000 0.244 148 G C 0.343 175.244 174.900 0.001 0.000 0.998 148 G CA 0.635 45.739 45.100 0.007 0.000 0.621 148 G HN 0.411 nan 8.290 nan 0.000 0.519 149 T N 1.922 116.477 114.554 0.001 0.000 2.899 149 T HA 0.539 4.890 4.350 0.001 0.000 0.295 149 T C 0.962 175.661 174.700 -0.002 0.000 1.033 149 T CA -0.049 62.047 62.100 -0.007 0.000 1.084 149 T CB 1.403 70.268 68.868 -0.005 0.000 0.979 149 T HN 0.319 nan 8.240 nan 0.000 0.532 150 I N 3.069 123.626 120.570 -0.021 0.000 2.529 150 I HA 0.088 4.258 4.170 0.001 0.000 0.284 150 I C 0.999 177.130 176.117 0.022 0.000 1.082 150 I CA -0.489 60.804 61.300 -0.012 0.000 1.406 150 I CB 0.473 38.423 38.000 -0.083 0.000 1.405 150 I HN 0.556 nan 8.210 nan 0.000 0.548 151 N N 6.685 125.426 118.700 0.068 0.000 2.399 151 N HA 0.012 4.752 4.740 0.001 0.000 0.259 151 N C 0.644 176.245 175.510 0.152 0.000 1.160 151 N CA 0.145 53.250 53.050 0.092 0.000 0.946 151 N CB 0.720 39.261 38.487 0.091 0.000 1.156 151 N HN 0.503 nan 8.380 nan 0.000 0.489 152 K N 1.679 122.165 120.400 0.143 0.000 2.520 152 K HA -0.068 4.252 4.320 0.001 0.000 0.197 152 K C 0.979 177.698 176.600 0.198 0.000 1.043 152 K CA 0.943 57.364 56.287 0.224 0.000 0.944 152 K CB 0.313 32.912 32.500 0.165 0.000 0.770 152 K HN 0.492 nan 8.250 nan 0.000 0.480 153 T N 0.102 114.739 114.554 0.139 0.000 2.983 153 T HA 0.058 4.408 4.350 0.001 0.000 0.250 153 T C 1.900 176.664 174.700 0.106 0.000 1.037 153 T CA 0.764 62.917 62.100 0.089 0.000 1.142 153 T CB 0.128 69.025 68.868 0.048 0.000 0.876 153 T HN 0.261 nan 8.240 nan 0.000 0.455 154 A N 1.136 124.047 122.820 0.151 0.000 1.968 154 A HA 0.063 4.383 4.320 0.001 0.000 0.217 154 A C 1.912 179.738 177.584 0.404 0.000 1.169 154 A CA 0.904 53.064 52.037 0.205 0.000 0.638 154 A CB -0.820 18.303 19.000 0.205 0.000 0.812 154 A HN 0.456 nan 8.150 nan 0.000 0.446 155 F N 1.020 121.078 119.950 0.181 0.000 2.134 155 F HA -0.118 4.409 4.527 0.000 0.000 0.299 155 F C 2.040 177.922 175.800 0.136 0.000 1.097 155 F CA 2.013 60.102 58.000 0.148 0.000 1.264 155 F CB -0.195 38.854 39.000 0.082 0.000 1.001 155 F HN 0.217 nan 8.300 nan 0.000 0.479 156 E N 0.552 120.679 120.200 -0.121 0.000 2.152 156 E HA -0.150 4.201 4.350 0.001 0.000 0.192 156 E C 2.150 178.693 176.600 -0.094 0.000 0.983 156 E CA 0.671 56.914 56.400 -0.262 0.000 0.818 156 E CB -0.180 29.435 29.700 -0.141 0.000 0.758 156 E HN 0.254 nan 8.360 nan 0.000 0.467 157 K N 0.540 120.970 120.400 0.051 0.000 2.103 157 K HA -0.071 4.249 4.320 0.001 0.000 0.207 157 K C 1.819 178.552 176.600 0.221 0.000 1.048 157 K CA 1.299 57.642 56.287 0.094 0.000 0.930 157 K CB -0.346 32.181 32.500 0.046 0.000 0.716 157 K HN 0.107 nan 8.250 nan 0.000 0.444 158 A N 0.517 123.549 122.820 0.352 0.000 1.840 158 A HA -0.153 4.168 4.320 0.001 0.000 0.214 158 A C 2.029 179.637 177.584 0.042 0.000 1.198 158 A CA 1.672 53.815 52.037 0.177 0.000 0.608 158 A CB -0.554 18.430 19.000 -0.026 0.000 0.839 158 A HN 0.288 nan 8.150 nan 0.000 0.443 159 K N -0.299 120.042 120.400 -0.098 0.000 2.127 159 K HA -0.215 4.105 4.320 0.001 0.000 0.208 159 K C 1.988 178.526 176.600 -0.103 0.000 1.047 159 K CA 1.541 57.728 56.287 -0.167 0.000 0.927 159 K CB -0.284 31.951 32.500 -0.441 0.000 0.716 159 K HN 0.417 nan 8.250 nan 0.000 0.450 160 A N 0.913 123.668 122.820 -0.109 0.000 1.930 160 A HA -0.109 4.211 4.320 0.001 0.000 0.215 160 A C 1.939 179.448 177.584 -0.125 0.000 1.176 160 A CA 1.316 53.294 52.037 -0.098 0.000 0.632 160 A CB -0.300 18.648 19.000 -0.088 0.000 0.819 160 A HN 0.349 nan 8.150 nan 0.000 0.445 161 K N -2.081 118.206 120.400 -0.188 0.000 2.288 161 K HA -0.031 4.289 4.320 0.001 0.000 0.201 161 K C 0.789 177.026 176.600 -0.605 0.000 1.048 161 K CA 1.311 57.347 56.287 -0.418 0.000 0.956 161 K CB -0.104 32.060 32.500 -0.560 0.000 0.746 161 K HN 0.415 nan 8.250 nan 0.000 0.461 162 F N 0.006 119.914 119.950 -0.071 0.000 2.640 162 F HA 0.186 4.713 4.527 0.000 0.000 0.285 162 F C 0.325 176.065 175.800 -0.100 0.000 1.031 162 F CA -0.811 57.134 58.000 -0.091 0.000 1.240 162 F CB -0.280 38.657 39.000 -0.105 0.000 1.011 162 F HN -0.158 nan 8.300 nan 0.000 0.656 163 L N 2.332 123.603 121.223 0.080 0.000 2.605 163 L HA -0.065 4.275 4.340 0.001 0.000 0.296 163 L C 1.141 177.983 176.870 -0.046 0.000 1.255 163 L CA 0.157 54.991 54.840 -0.009 0.000 0.879 163 L CB -0.360 41.682 42.059 -0.028 0.000 1.124 163 L HN 0.470 nan 8.230 nan 0.000 0.507 164 N N 2.242 120.868 118.700 -0.122 0.000 2.716 164 N HA -0.234 4.507 4.740 0.001 0.000 0.250 164 N C -0.914 174.606 175.510 0.016 0.000 1.033 164 N CA 1.267 54.258 53.050 -0.099 0.000 0.727 164 N CB -0.380 38.125 38.487 0.029 0.000 0.950 164 N HN 0.727 nan 8.380 nan 0.000 0.541 165 K N -0.256 120.087 120.400 -0.095 0.000 2.480 165 K HA 0.376 4.697 4.320 0.001 0.000 0.258 165 K C -1.245 175.424 176.600 0.116 0.000 0.990 165 K CA -0.864 55.472 56.287 0.083 0.000 0.857 165 K CB 1.095 33.627 32.500 0.053 0.000 1.384 165 K HN -0.067 nan 8.250 nan 0.000 0.446 166 D N 1.561 122.052 120.400 0.152 0.000 2.193 166 D HA 0.251 4.892 4.640 0.001 0.000 0.244 166 D C -0.606 175.623 176.300 -0.119 0.000 1.064 166 D CA -0.246 53.789 54.000 0.059 0.000 0.845 166 D CB 1.507 42.327 40.800 0.033 0.000 1.148 166 D HN 0.253 nan 8.370 nan 0.000 0.464 167 R N 1.785 122.069 120.500 -0.361 0.000 2.668 167 R HA 0.639 4.980 4.340 0.001 0.000 0.279 167 R C -1.341 174.607 176.300 -0.586 0.000 0.976 167 R CA -0.851 54.966 56.100 -0.472 0.000 0.978 167 R CB 1.135 31.044 30.300 -0.651 0.000 1.133 167 R HN 0.291 nan 8.270 nan 0.000 0.484 168 L N 2.359 123.311 121.223 -0.452 0.000 2.376 168 L HA 0.423 4.763 4.340 0.001 0.000 0.275 168 L C -1.334 175.230 176.870 -0.510 0.000 0.987 168 L CA -0.389 54.147 54.840 -0.507 0.000 0.828 168 L CB 1.729 43.453 42.059 -0.558 0.000 1.249 168 L HN 0.618 nan 8.230 nan 0.000 0.409 169 E N 3.057 123.020 120.200 -0.395 0.000 2.134 169 E HA 0.240 4.590 4.350 0.001 0.000 0.278 169 E C -0.510 175.897 176.600 -0.323 0.000 0.959 169 E CA -0.016 56.248 56.400 -0.226 0.000 0.783 169 E CB 0.807 30.528 29.700 0.035 0.000 1.095 169 E HN 0.548 nan 8.360 nan 0.000 0.399 170 Y N 2.258 122.528 120.300 -0.050 0.000 2.395 170 Y HA 0.226 4.776 4.550 0.000 0.000 0.293 170 Y C 1.387 177.272 175.900 -0.024 0.000 1.123 170 Y CA 1.024 59.109 58.100 -0.025 0.000 1.227 170 Y CB 0.051 38.526 38.460 0.025 0.000 1.012 170 Y HN 0.555 nan 8.280 nan 0.000 0.552 171 G N -2.003 106.872 108.800 0.125 0.000 2.557 171 G HA2 0.322 4.282 3.960 0.001 0.000 0.302 171 G HA3 0.322 4.282 3.960 0.001 0.000 0.302 171 G C -1.315 173.570 174.900 -0.026 0.000 1.311 171 G CA -0.572 44.569 45.100 0.067 0.000 1.030 171 G HN -0.014 nan 8.290 nan 0.000 0.509 172 Y N -1.129 119.268 120.300 0.162 0.000 2.299 172 Y HA 0.404 4.954 4.550 0.000 0.000 0.335 172 Y C 0.805 176.778 175.900 0.122 0.000 1.287 172 Y CA 0.131 58.288 58.100 0.095 0.000 1.424 172 Y CB 0.938 39.418 38.460 0.034 0.000 1.326 172 Y HN 0.078 nan 8.280 nan 0.000 0.567 173 I N 1.814 122.521 120.570 0.229 0.000 2.428 173 I HA 0.186 4.356 4.170 0.001 0.000 0.279 173 I C -0.608 175.621 176.117 0.187 0.000 1.040 173 I CA -0.362 61.024 61.300 0.144 0.000 1.171 173 I CB 0.644 38.609 38.000 -0.058 0.000 1.312 173 I HN 0.493 nan 8.210 nan 0.000 0.470 174 S N 4.192 120.043 115.700 0.251 0.000 2.531 174 S HA 0.430 4.901 4.470 0.001 0.000 0.279 174 S C 0.388 175.131 174.600 0.240 0.000 1.305 174 S CA -0.423 57.931 58.200 0.257 0.000 1.058 174 S CB 0.895 64.253 63.200 0.263 0.000 0.899 174 S HN 0.783 nan 8.310 nan 0.000 0.493 175 T N -0.618 114.089 114.554 0.254 0.000 2.778 175 T HA 0.743 5.093 4.350 0.001 0.000 0.293 175 T C -0.559 174.345 174.700 0.340 0.000 1.144 175 T CA -0.824 61.468 62.100 0.320 0.000 1.010 175 T CB 1.729 70.780 68.868 0.304 0.000 1.325 175 T HN 0.456 nan 8.240 nan 0.000 0.515 176 S N -1.524 114.438 115.700 0.436 0.000 2.568 176 S HA 0.463 4.933 4.470 0.001 0.000 0.293 176 S C 1.049 175.869 174.600 0.366 0.000 1.089 176 S CA -0.733 57.661 58.200 0.323 0.000 0.945 176 S CB 1.026 64.369 63.200 0.238 0.000 1.077 176 S HN 0.890 nan 8.310 nan 0.000 0.485 177 C N 2.960 122.415 119.300 0.259 0.000 2.432 177 C HA 0.284 4.745 4.460 0.001 0.000 0.282 177 C C 0.966 176.103 174.990 0.246 0.000 1.388 177 C CA 0.291 59.492 59.018 0.304 0.000 1.777 177 C CB -1.653 26.180 27.740 0.155 0.000 1.882 177 C HN 0.647 nan 8.230 nan 0.000 0.520 178 M N -1.406 118.189 119.600 -0.008 0.000 2.843 178 M HA 0.215 4.695 4.480 0.001 0.000 0.273 178 M C -0.721 175.276 176.300 -0.505 0.000 1.286 178 M CA -0.470 54.534 55.300 -0.493 0.000 0.807 178 M CB 0.722 33.162 32.600 -0.266 0.000 1.684 178 M HN -0.299 nan 8.290 nan 0.000 0.458 179 N N 1.917 120.202 118.700 -0.691 0.000 3.178 179 N HA 0.233 4.973 4.740 0.001 0.000 0.300 179 N C -0.741 174.719 175.510 -0.083 0.000 1.242 179 N CA -0.264 52.685 53.050 -0.168 0.000 1.192 179 N CB -0.550 37.851 38.487 -0.144 0.000 1.463 179 N HN 0.510 nan 8.380 nan 0.000 0.539 180 V N -0.428 119.383 119.914 -0.173 0.000 3.332 180 V HA 0.038 4.159 4.120 0.001 0.000 0.305 180 V C 1.356 177.308 176.094 -0.238 0.000 1.114 180 V CA -0.061 62.088 62.300 -0.252 0.000 1.194 180 V CB 0.388 32.001 31.823 -0.350 0.000 1.027 180 V HN 0.320 nan 8.190 nan 0.000 0.492 181 S N 0.545 116.140 115.700 -0.175 0.000 2.595 181 S HA -0.060 4.411 4.470 0.001 0.000 0.235 181 S C 1.537 176.059 174.600 -0.130 0.000 0.974 181 S CA 0.830 58.963 58.200 -0.111 0.000 0.942 181 S CB -0.380 62.774 63.200 -0.078 0.000 0.766 181 S HN 0.856 nan 8.310 nan 0.000 0.536 182 Q N -0.406 119.229 119.800 -0.276 0.000 2.444 182 Q HA 0.143 4.484 4.340 0.001 0.000 0.206 182 Q C -0.313 175.638 176.000 -0.081 0.000 0.948 182 Q CA 0.538 56.208 55.803 -0.222 0.000 0.946 182 Q CB 0.160 28.731 28.738 -0.278 0.000 1.027 182 Q HN 0.424 nan 8.270 nan 0.000 0.513 183 F N -1.088 118.851 119.950 -0.019 0.000 3.124 183 F HA 0.497 5.025 4.527 0.000 0.000 0.280 183 F C 1.524 177.309 175.800 -0.024 0.000 1.519 183 F CA -0.625 57.362 58.000 -0.021 0.000 0.994 183 F CB -0.830 38.161 39.000 -0.015 0.000 1.823 183 F HN -0.095 nan 8.300 nan 0.000 0.390 184 A N -0.217 122.745 122.820 0.236 0.000 4.320 184 A HA -0.263 4.058 4.320 0.001 0.000 0.253 184 A C 1.691 179.310 177.584 0.057 0.000 0.699 184 A CA 2.051 54.148 52.037 0.100 0.000 1.188 184 A CB -2.409 16.626 19.000 0.057 0.000 1.126 184 A HN 1.266 nan 8.150 nan 0.000 0.699 185 G N -0.930 107.908 108.800 0.064 0.000 2.556 185 G HA2 0.255 4.215 3.960 0.001 0.000 0.209 185 G HA3 0.255 4.215 3.960 0.001 0.000 0.209 185 G C 0.618 175.537 174.900 0.031 0.000 1.159 185 G CA 0.214 45.337 45.100 0.037 0.000 0.828 185 G HN 0.677 nan 8.290 nan 0.000 0.553 186 R N 1.238 121.764 120.500 0.044 0.000 2.489 186 R HA -0.057 4.284 4.340 0.001 0.000 0.287 186 R C -1.697 174.593 176.300 -0.018 0.000 0.902 186 R CA -0.110 55.998 56.100 0.013 0.000 1.136 186 R CB 0.283 30.581 30.300 -0.002 0.000 0.872 186 R HN 0.244 nan 8.270 nan 0.000 0.421 187 P HA 0.012 nan 4.420 nan 0.000 0.229 187 P C 0.306 177.568 177.300 -0.063 0.000 1.160 187 P CA 1.113 64.195 63.100 -0.031 0.000 0.777 187 P CB 0.390 32.087 31.700 -0.006 0.000 0.814 188 I N 0.240 120.753 120.570 -0.095 0.000 2.465 188 I HA 0.319 4.489 4.170 0.001 0.000 0.291 188 I C -0.338 175.636 176.117 -0.239 0.000 1.014 188 I CA -0.938 60.273 61.300 -0.147 0.000 1.093 188 I CB 2.284 40.201 38.000 -0.138 0.000 1.267 188 I HN -0.316 nan 8.210 nan 0.000 0.431 189 I N 4.919 125.345 120.570 -0.240 0.000 2.448 189 I HA 0.275 4.446 4.170 0.001 0.000 0.281 189 I C -0.050 175.850 176.117 -0.362 0.000 1.027 189 I CA -0.309 60.815 61.300 -0.293 0.000 1.111 189 I CB 1.555 39.457 38.000 -0.163 0.000 1.236 189 I HN 0.534 nan 8.210 nan 0.000 0.452 190 T N 6.033 120.267 114.554 -0.533 0.000 2.909 190 T HA 0.463 4.813 4.350 0.001 0.000 0.286 190 T C 0.186 174.410 174.700 -0.793 0.000 1.002 190 T CA -0.773 60.899 62.100 -0.713 0.000 1.074 190 T CB 1.483 69.726 68.868 -1.042 0.000 0.984 190 T HN 0.313 nan 8.240 nan 0.000 0.495 191 K N 2.041 121.957 120.400 -0.807 0.000 2.572 191 K HA 0.374 4.694 4.320 0.001 0.000 0.244 191 K C -1.147 175.047 176.600 -0.677 0.000 0.965 191 K CA -0.488 55.322 56.287 -0.795 0.000 0.943 191 K CB 0.736 32.836 32.500 -0.666 0.000 1.154 191 K HN 0.375 nan 8.250 nan 0.000 0.447 192 F N 2.021 121.727 119.950 -0.406 0.000 2.399 192 F HA 0.227 4.754 4.527 0.001 0.000 0.342 192 F C 0.660 176.290 175.800 -0.284 0.000 1.106 192 F CA -0.365 57.450 58.000 -0.309 0.000 1.196 192 F CB 0.761 39.616 39.000 -0.242 0.000 1.163 192 F HN 0.113 nan 8.300 nan 0.000 0.547 193 K N 2.637 123.003 120.400 -0.057 0.000 2.449 193 K HA 0.549 4.869 4.320 0.001 0.000 0.257 193 K C -1.347 175.303 176.600 0.084 0.000 0.989 193 K CA -0.551 55.583 56.287 -0.255 0.000 0.916 193 K CB 1.765 33.789 32.500 -0.794 0.000 1.136 193 K HN 0.289 nan 8.250 nan 0.000 0.439 194 V N 2.412 122.483 119.914 0.262 0.000 2.427 194 V HA 0.447 4.567 4.120 0.001 0.000 0.286 194 V C 0.259 176.548 176.094 0.324 0.000 1.034 194 V CA -0.955 61.493 62.300 0.247 0.000 0.893 194 V CB 1.430 33.359 31.823 0.176 0.000 0.982 194 V HN 0.873 nan 8.190 nan 0.000 0.452 195 A N 4.137 127.093 122.820 0.227 0.000 2.351 195 A HA 0.426 4.746 4.320 0.001 0.000 0.257 195 A C 0.366 177.999 177.584 0.081 0.000 1.087 195 A CA -0.393 51.721 52.037 0.129 0.000 0.798 195 A CB 0.191 19.256 19.000 0.108 0.000 1.033 195 A HN 0.902 nan 8.150 nan 0.000 0.488 196 K N 0.735 121.150 120.400 0.025 0.000 2.511 196 K HA 0.227 4.548 4.320 0.001 0.000 0.280 196 K C 1.065 177.704 176.600 0.065 0.000 1.008 196 K CA 1.238 57.552 56.287 0.046 0.000 1.050 196 K CB -0.251 32.255 32.500 0.010 0.000 0.889 196 K HN 1.793 nan 8.250 nan 0.000 0.484 197 G N 2.164 111.018 108.800 0.089 0.000 2.159 197 G HA2 -0.242 3.718 3.960 0.001 0.000 0.256 197 G HA3 -0.242 3.718 3.960 0.001 0.000 0.256 197 G C -0.119 174.830 174.900 0.083 0.000 0.977 197 G CA 0.286 45.435 45.100 0.082 0.000 0.652 197 G HN 0.622 nan 8.290 nan 0.000 0.531 198 S N 0.137 115.895 115.700 0.096 0.000 2.616 198 S HA 0.512 4.982 4.470 0.001 0.000 0.277 198 S C 0.546 175.205 174.600 0.099 0.000 1.234 198 S CA -0.613 57.635 58.200 0.079 0.000 1.028 198 S CB 0.927 64.171 63.200 0.074 0.000 0.988 198 S HN 0.420 nan 8.310 nan 0.000 0.522 199 K N 1.849 122.288 120.400 0.064 0.000 2.412 199 K HA 0.443 4.763 4.320 0.001 0.000 0.284 199 K C -0.431 176.257 176.600 0.147 0.000 1.046 199 K CA 0.033 56.392 56.287 0.119 0.000 0.999 199 K CB 0.306 32.799 32.500 -0.011 0.000 0.941 199 K HN 0.560 nan 8.250 nan 0.000 0.474 200 A N 2.218 125.204 122.820 0.276 0.000 2.518 200 A HA 0.568 4.888 4.320 0.001 0.000 0.295 200 A C -0.708 177.062 177.584 0.310 0.000 1.052 200 A CA -0.618 51.603 52.037 0.307 0.000 0.824 200 A CB 1.458 20.622 19.000 0.273 0.000 1.325 200 A HN 0.696 nan 8.150 nan 0.000 0.394 201 G N 0.350 109.325 108.800 0.292 0.000 2.566 201 G HA2 0.516 4.476 3.960 0.001 0.000 0.311 201 G HA3 0.516 4.476 3.960 0.001 0.000 0.311 201 G C -1.057 174.039 174.900 0.326 0.000 1.322 201 G CA -0.553 44.677 45.100 0.216 0.000 0.969 201 G HN 0.993 nan 8.290 nan 0.000 0.490 202 Y N 4.337 124.846 120.300 0.348 0.000 2.620 202 Y HA 0.277 4.827 4.550 0.000 0.000 0.352 202 Y C 1.483 177.421 175.900 0.064 0.000 1.140 202 Y CA -0.611 57.618 58.100 0.216 0.000 1.529 202 Y CB 0.312 38.888 38.460 0.193 0.000 1.321 202 Y HN 0.506 nan 8.280 nan 0.000 0.501 203 I N 0.621 121.087 120.570 -0.174 0.000 3.861 203 I HA 0.136 4.307 4.170 0.001 0.000 0.329 203 I C 1.350 177.247 176.117 -0.368 0.000 1.321 203 I CA 0.135 61.290 61.300 -0.242 0.000 1.126 203 I CB 0.031 37.950 38.000 -0.136 0.000 1.018 203 I HN 0.402 nan 8.210 nan 0.000 0.407 204 D N 3.655 123.671 120.400 -0.640 0.000 2.160 204 D HA -0.187 4.454 4.640 0.001 0.000 0.189 204 D C -0.191 175.934 176.300 -0.291 0.000 1.003 204 D CA 2.595 56.277 54.000 -0.530 0.000 0.846 204 D CB -0.790 39.501 40.800 -0.847 0.000 0.949 204 D HN 0.323 nan 8.370 nan 0.000 0.446 205 P HA -0.040 nan 4.420 nan 0.000 0.216 205 P C 1.827 179.007 177.300 -0.200 0.000 1.156 205 P CA 0.725 63.723 63.100 -0.170 0.000 0.855 205 P CB -0.008 31.655 31.700 -0.061 0.000 0.786 206 I N 0.813 121.155 120.570 -0.379 0.000 2.290 206 I HA -0.222 3.949 4.170 0.001 0.000 0.253 206 I C 1.059 177.122 176.117 -0.089 0.000 1.112 206 I CA 1.651 62.835 61.300 -0.194 0.000 1.377 206 I CB -1.053 36.828 38.000 -0.199 0.000 1.060 206 I HN 0.084 nan 8.210 nan 0.000 0.428 207 S N -0.664 114.971 115.700 -0.108 0.000 2.647 207 S HA 0.729 5.200 4.470 0.001 0.000 0.300 207 S C 0.506 175.044 174.600 -0.103 0.000 1.129 207 S CA -0.386 57.774 58.200 -0.066 0.000 1.029 207 S CB 1.833 65.037 63.200 0.007 0.000 1.007 207 S HN 0.144 nan 8.310 nan 0.000 0.484 208 A N 1.798 124.497 122.820 -0.202 0.000 2.168 208 A HA 0.279 4.600 4.320 0.001 0.000 0.215 208 A C 0.646 178.075 177.584 -0.258 0.000 1.152 208 A CA 0.535 52.391 52.037 -0.302 0.000 0.716 208 A CB -0.664 18.040 19.000 -0.493 0.000 0.794 208 A HN 0.855 nan 8.150 nan 0.000 0.465 209 F N -0.108 119.815 119.950 -0.044 0.000 2.837 209 F HA 0.454 4.981 4.527 0.001 0.000 0.298 209 F C 0.930 176.696 175.800 -0.058 0.000 1.161 209 F CA -0.386 57.584 58.000 -0.049 0.000 1.353 209 F CB 0.344 39.317 39.000 -0.045 0.000 0.951 209 F HN 0.217 nan 8.300 nan 0.000 0.508 210 A N 0.374 123.250 122.820 0.095 0.000 2.305 210 A HA 0.672 4.992 4.320 0.001 0.000 0.322 210 A C 0.586 178.166 177.584 -0.007 0.000 1.187 210 A CA -0.315 51.736 52.037 0.023 0.000 0.825 210 A CB 0.384 19.357 19.000 -0.046 0.000 1.164 210 A HN 0.362 nan 8.150 nan 0.000 0.498 211 G N 0.239 109.030 108.800 -0.015 0.000 2.647 211 G HA2 0.336 4.296 3.960 0.001 0.000 0.271 211 G HA3 0.336 4.296 3.960 0.001 0.000 0.271 211 G C 0.094 174.941 174.900 -0.089 0.000 1.300 211 G CA -0.384 44.687 45.100 -0.049 0.000 0.997 211 G HN 0.839 nan 8.290 nan 0.000 0.533 212 Q N -0.563 119.167 119.800 -0.118 0.000 2.313 212 Q HA 0.214 4.554 4.340 0.001 0.000 0.266 212 Q C 0.690 176.625 176.000 -0.109 0.000 0.989 212 Q CA -0.101 55.632 55.803 -0.116 0.000 0.890 212 Q CB 0.521 29.178 28.738 -0.136 0.000 1.200 212 Q HN 0.462 nan 8.270 nan 0.000 0.396 213 L N 1.467 122.634 121.223 -0.093 0.000 3.970 213 L HA -0.296 4.044 4.340 0.001 0.000 0.425 213 L C 0.473 177.277 176.870 -0.111 0.000 1.162 213 L CA 0.355 55.165 54.840 -0.050 0.000 0.968 213 L CB -1.737 40.356 42.059 0.057 0.000 1.896 213 L HN 0.699 nan 8.230 nan 0.000 1.006 214 E N 0.830 120.919 120.200 -0.184 0.000 2.502 214 E HA 0.241 4.591 4.350 0.001 0.000 0.261 214 E C 0.088 176.634 176.600 -0.091 0.000 0.974 214 E CA 0.370 56.716 56.400 -0.089 0.000 0.936 214 E CB 0.523 30.178 29.700 -0.074 0.000 0.926 214 E HN 0.273 nan 8.360 nan 0.000 0.459 215 M N 5.323 124.977 119.600 0.089 0.000 2.124 215 M HA 0.263 4.744 4.480 0.001 0.000 0.280 215 M C -1.453 174.962 176.300 0.191 0.000 0.954 215 M CA -0.826 54.575 55.300 0.169 0.000 0.958 215 M CB 1.379 34.148 32.600 0.282 0.000 1.611 215 M HN 0.553 nan 8.290 nan 0.000 0.449 216 L N 4.599 125.933 121.223 0.186 0.000 2.395 216 L HA 0.616 4.957 4.340 0.001 0.000 0.269 216 L C -1.376 175.688 176.870 0.323 0.000 1.133 216 L CA 0.179 55.157 54.840 0.230 0.000 0.812 216 L CB 0.784 42.935 42.059 0.154 0.000 1.125 216 L HN 0.642 nan 8.230 nan 0.000 0.452 217 L N 5.239 126.599 121.223 0.228 0.000 2.370 217 L HA 0.599 4.939 4.340 0.001 0.000 0.266 217 L C -2.251 174.504 176.870 -0.192 0.000 1.002 217 L CA -1.956 52.883 54.840 -0.001 0.000 0.818 217 L CB 2.189 44.195 42.059 -0.088 0.000 1.325 217 L HN 0.510 nan 8.230 nan 0.000 0.418 218 P HA 0.050 nan 4.420 nan 0.000 0.269 218 P C -1.008 176.117 177.300 -0.292 0.000 1.209 218 P CA -0.364 62.304 63.100 -0.719 0.000 0.776 218 P CB 0.527 31.721 31.700 -0.844 0.000 0.876 219 R N 1.876 122.141 120.500 -0.392 0.000 2.774 219 R HA 0.034 4.374 4.340 0.001 0.000 0.269 219 R C 0.153 176.372 176.300 -0.135 0.000 1.068 219 R CA -0.156 55.671 56.100 -0.455 0.000 1.180 219 R CB -0.490 29.289 30.300 -0.868 0.000 1.077 219 R HN 0.596 nan 8.270 nan 0.000 0.513 220 H N -1.237 117.719 119.070 -0.191 0.000 3.080 220 H HA -0.156 4.400 4.556 0.001 0.000 0.254 220 H C -0.887 174.344 175.328 -0.162 0.000 1.179 220 H CA 0.990 56.949 56.048 -0.149 0.000 1.144 220 H CB -1.271 28.441 29.762 -0.082 0.000 1.261 220 H HN 0.697 nan 8.280 nan 0.000 0.333 221 S N 0.080 115.702 115.700 -0.130 0.000 2.579 221 S HA 0.317 4.788 4.470 0.001 0.000 0.275 221 S C 0.507 175.025 174.600 -0.136 0.000 1.345 221 S CA 0.490 58.623 58.200 -0.112 0.000 1.031 221 S CB 1.244 64.376 63.200 -0.114 0.000 0.892 221 S HN 0.382 nan 8.310 nan 0.000 0.529 222 T N 3.067 117.568 114.554 -0.089 0.000 2.840 222 T HA 0.555 4.905 4.350 0.001 0.000 0.287 222 T C -1.115 173.590 174.700 0.009 0.000 0.991 222 T CA -0.449 61.573 62.100 -0.131 0.000 0.964 222 T CB 0.327 69.116 68.868 -0.132 0.000 0.954 222 T HN 0.531 nan 8.240 nan 0.000 0.438 223 Y N 0.748 121.036 120.300 -0.020 0.000 2.602 223 Y HA 0.783 5.333 4.550 0.000 0.000 0.342 223 Y C -0.555 175.421 175.900 0.127 0.000 1.029 223 Y CA -1.545 56.591 58.100 0.060 0.000 1.080 223 Y CB 1.021 39.546 38.460 0.109 0.000 1.284 223 Y HN 0.598 nan 8.280 nan 0.000 0.485 224 H N 1.919 121.119 119.070 0.217 0.000 2.638 224 H HA 0.466 5.023 4.556 0.001 0.000 0.303 224 H C -1.292 174.133 175.328 0.161 0.000 1.034 224 H CA -1.139 54.978 56.048 0.116 0.000 1.225 224 H CB 0.464 30.265 29.762 0.066 0.000 1.394 224 H HN 0.736 nan 8.280 nan 0.000 0.477 225 I N 5.331 125.814 120.570 -0.145 0.000 2.671 225 I HA -0.091 4.079 4.170 0.001 0.000 0.285 225 I C 0.557 176.477 176.117 -0.328 0.000 1.148 225 I CA 0.753 61.975 61.300 -0.130 0.000 1.386 225 I CB 0.427 38.399 38.000 -0.046 0.000 1.406 225 I HN 0.699 nan 8.210 nan 0.000 0.540 226 D N 4.376 124.669 120.400 -0.178 0.000 2.379 226 D HA 0.088 4.729 4.640 0.001 0.000 0.208 226 D C 0.267 176.524 176.300 -0.072 0.000 1.065 226 D CA 0.501 54.429 54.000 -0.121 0.000 0.848 226 D CB 0.497 41.281 40.800 -0.026 0.000 0.949 226 D HN 0.578 nan 8.370 nan 0.000 0.509 227 D N 0.118 120.477 120.400 -0.069 0.000 2.734 227 D HA 0.171 4.812 4.640 0.001 0.000 0.224 227 D C -1.459 174.831 176.300 -0.017 0.000 1.222 227 D CA -0.295 53.683 54.000 -0.037 0.000 0.761 227 D CB 1.578 42.353 40.800 -0.042 0.000 1.569 227 D HN -0.209 nan 8.370 nan 0.000 0.477 228 M N 3.362 122.984 119.600 0.036 0.000 2.271 228 M HA 0.413 4.893 4.480 0.001 0.000 0.285 228 M C -0.717 175.716 176.300 0.222 0.000 1.059 228 M CA -0.590 54.782 55.300 0.119 0.000 0.940 228 M CB 2.789 35.485 32.600 0.160 0.000 1.636 228 M HN 0.416 nan 8.290 nan 0.000 0.460 229 R N 2.447 123.060 120.500 0.187 0.000 2.710 229 R HA 0.781 5.121 4.340 0.001 0.000 0.270 229 R C -1.903 174.357 176.300 -0.067 0.000 1.021 229 R CA -1.054 55.150 56.100 0.173 0.000 0.889 229 R CB 1.585 31.934 30.300 0.081 0.000 1.243 229 R HN 0.613 nan 8.270 nan 0.000 0.464 230 L N 1.845 122.934 121.223 -0.222 0.000 2.418 230 L HA 0.271 4.611 4.340 0.001 0.000 0.265 230 L C 0.792 177.567 176.870 -0.157 0.000 1.143 230 L CA -0.604 54.038 54.840 -0.331 0.000 0.809 230 L CB 1.505 43.336 42.059 -0.380 0.000 1.124 230 L HN 0.924 nan 8.230 nan 0.000 0.456 231 S N 0.470 116.086 115.700 -0.140 0.000 2.576 231 S HA 0.028 4.498 4.470 0.001 0.000 0.272 231 S C 0.504 175.064 174.600 -0.066 0.000 1.352 231 S CA -0.728 57.423 58.200 -0.082 0.000 1.021 231 S CB 0.804 63.962 63.200 -0.069 0.000 0.887 231 S HN 0.540 nan 8.310 nan 0.000 0.542 232 S N 1.945 117.621 115.700 -0.040 0.000 3.456 232 S HA 0.183 4.654 4.470 0.001 0.000 0.229 232 S C -0.417 174.167 174.600 -0.026 0.000 1.416 232 S CA -0.291 57.892 58.200 -0.028 0.000 1.197 232 S CB -0.863 62.328 63.200 -0.016 0.000 1.201 232 S HN 0.785 nan 8.310 nan 0.000 0.479 233 D N -0.097 120.281 120.400 -0.037 0.000 3.018 233 D HA 0.384 5.024 4.640 0.001 0.000 0.198 233 D C 1.514 177.791 176.300 -0.038 0.000 1.474 233 D CA 0.637 54.617 54.000 -0.032 0.000 1.429 233 D CB 0.348 41.128 40.800 -0.034 0.000 1.289 233 D HN 0.418 nan 8.370 nan 0.000 0.310 234 G N 0.285 109.051 108.800 -0.057 0.000 3.033 234 G HA2 -0.138 3.822 3.960 0.001 0.000 0.208 234 G HA3 -0.138 3.822 3.960 0.001 0.000 0.208 234 G C 0.065 174.918 174.900 -0.079 0.000 1.006 234 G CA -0.137 44.925 45.100 -0.064 0.000 0.808 234 G HN 0.164 nan 8.290 nan 0.000 0.499 235 K N 1.066 121.427 120.400 -0.065 0.000 2.540 235 K HA 0.667 4.987 4.320 0.001 0.000 0.218 235 K C -0.532 176.024 176.600 -0.073 0.000 1.017 235 K CA -0.279 55.969 56.287 -0.065 0.000 1.029 235 K CB 0.221 32.700 32.500 -0.036 0.000 1.348 235 K HN 0.375 nan 8.250 nan 0.000 0.508 236 Q N 1.638 121.371 119.800 -0.112 0.000 3.017 236 Q HA 0.231 4.571 4.340 0.001 0.000 0.281 236 Q C -1.559 174.323 176.000 -0.196 0.000 0.928 236 Q CA -0.606 55.124 55.803 -0.123 0.000 0.823 236 Q CB 0.778 29.462 28.738 -0.090 0.000 1.844 236 Q HN 0.455 nan 8.270 nan 0.000 0.523 237 I N 2.062 122.529 120.570 -0.173 0.000 2.382 237 I HA 0.384 4.554 4.170 0.001 0.000 0.285 237 I C -0.655 175.386 176.117 -0.127 0.000 1.007 237 I CA -0.781 60.413 61.300 -0.177 0.000 1.142 237 I CB 1.095 39.032 38.000 -0.106 0.000 1.289 237 I HN 0.390 nan 8.210 nan 0.000 0.453 238 I N 7.503 128.006 120.570 -0.113 0.000 2.310 238 I HA 0.348 4.518 4.170 0.001 0.000 0.287 238 I C 0.396 176.446 176.117 -0.111 0.000 1.073 238 I CA -0.310 60.922 61.300 -0.112 0.000 1.216 238 I CB 0.070 38.018 38.000 -0.087 0.000 1.415 238 I HN 0.431 nan 8.210 nan 0.000 0.480 239 I N 5.071 125.544 120.570 -0.161 0.000 2.581 239 I HA 0.188 4.358 4.170 0.001 0.000 0.288 239 I C 0.453 176.422 176.117 -0.247 0.000 1.047 239 I CA 0.070 61.267 61.300 -0.171 0.000 1.374 239 I CB 0.886 38.766 38.000 -0.200 0.000 1.423 239 I HN 0.424 nan 8.210 nan 0.000 0.549 240 T N 5.298 119.732 114.554 -0.200 0.000 3.150 240 T HA 0.484 4.835 4.350 0.001 0.000 0.383 240 T C -0.013 174.577 174.700 -0.184 0.000 1.313 240 T CA -0.455 61.510 62.100 -0.225 0.000 1.235 240 T CB 0.712 69.483 68.868 -0.162 0.000 1.088 240 T HN 0.687 nan 8.240 nan 0.000 0.556 241 A N 1.967 124.647 122.820 -0.233 0.000 2.287 241 A HA 0.761 5.081 4.320 0.001 0.000 0.273 241 A C 0.397 177.998 177.584 0.030 0.000 1.091 241 A CA -0.445 51.569 52.037 -0.039 0.000 0.817 241 A CB 0.570 19.562 19.000 -0.013 0.000 1.069 241 A HN 0.492 nan 8.150 nan 0.000 0.492 242 T N 1.963 116.611 114.554 0.157 0.000 2.864 242 T HA 0.425 4.775 4.350 0.001 0.000 0.299 242 T C -0.196 174.631 174.700 0.212 0.000 1.011 242 T CA -0.209 61.968 62.100 0.129 0.000 0.975 242 T CB 0.393 69.337 68.868 0.127 0.000 0.962 242 T HN 0.657 nan 8.240 nan 0.000 0.448 243 M N 3.935 123.634 119.600 0.166 0.000 2.226 243 M HA 0.431 4.911 4.480 0.001 0.000 0.324 243 M C 0.601 176.968 176.300 0.113 0.000 1.112 243 M CA 0.713 56.089 55.300 0.128 0.000 1.176 243 M CB 0.346 32.960 32.600 0.023 0.000 1.430 243 M HN 0.695 nan 8.290 nan 0.000 0.462 244 M N 0.431 120.078 119.600 0.078 0.000 2.195 244 M HA 0.458 4.938 4.480 0.001 0.000 0.243 244 M C 0.496 176.814 176.300 0.030 0.000 1.313 244 M CA 0.271 55.604 55.300 0.056 0.000 1.077 244 M CB 1.236 33.860 32.600 0.041 0.000 1.664 244 M HN 0.801 nan 8.290 nan 0.000 0.584 245 G N -0.056 108.750 108.800 0.010 0.000 2.324 245 G HA2 0.271 4.231 3.960 0.001 0.000 0.293 245 G HA3 0.271 4.231 3.960 0.001 0.000 0.293 245 G C -1.710 173.175 174.900 -0.025 0.000 1.297 245 G CA -0.400 44.695 45.100 -0.007 0.000 0.853 245 G HN -0.053 nan 8.290 nan 0.000 0.535 246 T N -0.888 113.649 114.554 -0.028 0.000 2.841 246 T HA 0.795 5.145 4.350 0.001 0.000 0.285 246 T C 0.477 175.188 174.700 0.018 0.000 0.991 246 T CA 0.937 63.027 62.100 -0.017 0.000 0.966 246 T CB 0.928 69.748 68.868 -0.080 0.000 0.962 246 T HN 1.880 nan 8.240 nan 0.000 0.438 247 A N 0.000 122.877 122.820 0.095 0.000 2.254 247 A HA 0.000 4.320 4.320 0.001 0.000 0.244 247 A CA 0.000 52.072 52.037 0.058 0.000 0.836 247 A CB 0.000 19.081 19.000 0.134 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486