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 1gzf_1_B DATA FIRST_RESID 41 DATA SEQUENCE AYSNTYQEFT NIDQAKAWGN AQYKKYGLSK SEKEAIVSYT KSASEINGKL DATA SEQUENCE RQNKGVINGF PSNLIKQVEL LDKSFNKMKT PENIMLFRGD DPAYLGTEFQ DATA SEQUENCE NTLLNSNGTI NKTAFEKAKA KFLNKDRLEY GYISTSLMNV SQFAGRPIIT DATA SEQUENCE KFKVAKGSKA GYIDPISAFA GQLEMLLPRH STYHIDDMRL SSDGKQIIIT DATA SEQUENCE ATMMGTAINP K 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 0.000 177.455 177.584 -0.216 0.000 1.274 41 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 41 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 42 Y N -0.276 119.977 120.300 -0.078 0.000 2.499 42 Y HA 0.752 5.281 4.550 -0.034 0.000 0.347 42 Y C 0.436 176.327 175.900 -0.014 0.000 0.987 42 Y CA -0.354 57.709 58.100 -0.063 0.000 1.044 42 Y CB 2.606 41.028 38.460 -0.064 0.000 1.245 42 Y HN 0.789 nan 8.280 nan 0.000 0.461 43 S N 2.715 118.498 115.700 0.137 0.000 2.789 43 S HA 0.252 4.700 4.470 -0.036 0.000 0.286 43 S C -0.257 174.458 174.600 0.192 0.000 1.153 43 S CA -0.481 57.789 58.200 0.116 0.000 1.084 43 S CB -0.152 63.077 63.200 0.048 0.000 1.036 43 S HN 0.897 nan 8.310 nan 0.000 0.484 44 N N 3.474 122.273 118.700 0.165 0.000 2.725 44 N HA -0.229 4.489 4.740 -0.036 0.000 0.249 44 N C 0.201 175.853 175.510 0.237 0.000 1.103 44 N CA 1.015 54.180 53.050 0.192 0.000 0.707 44 N CB -0.997 37.613 38.487 0.205 0.000 1.043 44 N HN 0.869 nan 8.380 nan 0.000 0.553 45 T N -2.406 112.260 114.554 0.187 0.000 5.979 45 T HA -0.261 4.067 4.350 -0.036 0.000 0.273 45 T C -0.667 174.059 174.700 0.043 0.000 2.195 45 T CA 1.376 63.548 62.100 0.121 0.000 3.693 45 T CB -1.468 67.379 68.868 -0.036 0.000 0.944 45 T HN 0.455 nan 8.240 nan 0.000 1.117 46 Y N 1.830 122.169 120.300 0.064 0.000 2.326 46 Y HA 0.562 5.090 4.550 -0.037 0.000 0.337 46 Y C 0.482 176.224 175.900 -0.263 0.000 1.023 46 Y CA -0.801 57.263 58.100 -0.060 0.000 1.143 46 Y CB 1.090 39.507 38.460 -0.073 0.000 1.183 46 Y HN 0.195 nan 8.280 nan 0.000 0.485 47 Q N 3.275 122.846 119.800 -0.382 0.000 2.274 47 Q HA 0.034 4.352 4.340 -0.036 0.000 0.280 47 Q C -0.833 174.794 176.000 -0.622 0.000 1.047 47 Q CA 0.345 55.617 55.803 -0.885 0.000 0.907 47 Q CB 0.390 28.573 28.738 -0.925 0.000 1.171 47 Q HN 0.690 nan 8.270 nan 0.000 0.381 48 E N 4.784 124.612 120.200 -0.621 0.000 2.267 48 E HA 0.233 4.561 4.350 -0.036 0.000 0.248 48 E C -1.221 175.191 176.600 -0.312 0.000 0.899 48 E CA -0.588 55.647 56.400 -0.275 0.000 0.764 48 E CB 0.458 30.116 29.700 -0.071 0.000 1.227 48 E HN 0.610 nan 8.360 nan 0.000 0.421 49 F N 1.934 121.831 119.950 -0.089 0.000 2.529 49 F HA 0.055 4.558 4.527 -0.040 0.000 0.365 49 F C 1.847 177.614 175.800 -0.054 0.000 1.102 49 F CA 0.593 58.539 58.000 -0.089 0.000 1.271 49 F CB 1.235 40.182 39.000 -0.087 0.000 1.120 49 F HN 0.466 nan 8.300 nan 0.000 0.579 50 T N -1.738 112.894 114.554 0.130 0.000 3.043 50 T HA 0.206 4.535 4.350 -0.036 0.000 0.272 50 T C -0.164 174.572 174.700 0.059 0.000 0.990 50 T CA -0.415 61.718 62.100 0.057 0.000 0.897 50 T CB -0.356 68.528 68.868 0.026 0.000 1.111 50 T HN 0.442 nan 8.240 nan 0.000 0.529 51 N N 0.185 118.949 118.700 0.106 0.000 2.430 51 N HA 0.472 5.190 4.740 -0.036 0.000 0.290 51 N C 0.694 176.230 175.510 0.044 0.000 1.063 51 N CA -0.756 52.334 53.050 0.067 0.000 0.883 51 N CB 1.130 39.663 38.487 0.076 0.000 1.465 51 N HN 0.009 nan 8.380 nan 0.000 0.493 52 I N 1.257 121.832 120.570 0.009 0.000 2.151 52 I HA -0.309 3.839 4.170 -0.036 0.000 0.243 52 I C 1.021 177.120 176.117 -0.031 0.000 1.080 52 I CA 1.259 62.550 61.300 -0.015 0.000 1.339 52 I CB -0.079 37.915 38.000 -0.010 0.000 1.039 52 I HN 0.658 nan 8.210 nan 0.000 0.409 53 D N 0.205 120.599 120.400 -0.010 0.000 2.123 53 D HA -0.247 4.371 4.640 -0.036 0.000 0.196 53 D C 2.097 178.382 176.300 -0.025 0.000 0.992 53 D CA 1.399 55.392 54.000 -0.011 0.000 0.833 53 D CB -0.217 40.587 40.800 0.006 0.000 0.954 53 D HN 0.419 nan 8.370 nan 0.000 0.455 54 Q N 0.572 120.372 119.800 -0.000 0.000 2.050 54 Q HA -0.095 4.223 4.340 -0.036 0.000 0.202 54 Q C 2.119 177.979 176.000 -0.234 0.000 0.980 54 Q CA 1.773 57.594 55.803 0.031 0.000 0.840 54 Q CB -0.161 28.704 28.738 0.211 0.000 0.898 54 Q HN 0.212 nan 8.270 nan 0.000 0.424 55 A N 0.937 123.460 122.820 -0.496 0.000 1.883 55 A HA -0.283 4.015 4.320 -0.036 0.000 0.217 55 A C 2.022 179.325 177.584 -0.468 0.000 1.186 55 A CA 1.984 53.427 52.037 -0.991 0.000 0.624 55 A CB -0.719 17.949 19.000 -0.552 0.000 0.822 55 A HN 0.402 nan 8.150 nan 0.000 0.444 56 K N -0.417 119.851 120.400 -0.220 0.000 2.057 56 K HA -0.078 4.221 4.320 -0.036 0.000 0.207 56 K C 2.150 178.632 176.600 -0.197 0.000 1.049 56 K CA 1.294 57.500 56.287 -0.134 0.000 0.931 56 K CB -0.368 32.125 32.500 -0.011 0.000 0.714 56 K HN 0.356 nan 8.250 nan 0.000 0.440 57 A N 0.701 123.447 122.820 -0.124 0.000 1.883 57 A HA -0.212 4.086 4.320 -0.036 0.000 0.217 57 A C 1.964 179.486 177.584 -0.103 0.000 1.186 57 A CA 1.601 53.591 52.037 -0.079 0.000 0.624 57 A CB -1.228 17.767 19.000 -0.008 0.000 0.822 57 A HN 0.737 nan 8.150 nan 0.000 0.444 58 W N 0.652 121.783 121.300 -0.281 0.000 2.335 58 W HA -0.098 4.540 4.660 -0.036 0.000 0.311 58 W C 2.257 178.569 176.519 -0.346 0.000 1.213 58 W CA 2.263 59.471 57.345 -0.227 0.000 1.274 58 W CB -0.558 28.783 29.460 -0.198 0.000 1.148 58 W HN 0.268 nan 8.180 nan 0.000 0.498 59 G N -0.090 108.405 108.800 -0.508 0.000 2.418 59 G HA2 -0.350 3.588 3.960 -0.036 0.000 0.217 59 G HA3 -0.350 3.588 3.960 -0.036 0.000 0.217 59 G C 1.255 175.599 174.900 -0.926 0.000 1.158 59 G CA 1.336 45.681 45.100 -1.258 0.000 0.771 59 G HN 0.443 nan 8.290 nan 0.000 0.545 60 N N 0.826 119.184 118.700 -0.569 0.000 2.120 60 N HA -0.043 4.675 4.740 -0.036 0.000 0.188 60 N C 2.542 177.923 175.510 -0.216 0.000 1.024 60 N CA 0.949 53.883 53.050 -0.193 0.000 0.852 60 N CB -0.181 38.248 38.487 -0.098 0.000 1.003 60 N HN 0.343 nan 8.380 nan 0.000 0.424 61 A N 1.013 123.655 122.820 -0.297 0.000 1.940 61 A HA -0.197 4.101 4.320 -0.036 0.000 0.219 61 A C 2.089 179.440 177.584 -0.388 0.000 1.176 61 A CA 1.280 53.143 52.037 -0.290 0.000 0.631 61 A CB -0.266 18.572 19.000 -0.271 0.000 0.814 61 A HN 0.214 nan 8.150 nan 0.000 0.446 62 Q N -1.634 117.827 119.800 -0.564 0.000 2.049 62 Q HA -0.139 4.179 4.340 -0.036 0.000 0.198 62 Q C 1.965 177.501 176.000 -0.774 0.000 0.971 62 Q CA 1.636 57.105 55.803 -0.557 0.000 0.833 62 Q CB -0.883 27.473 28.738 -0.637 0.000 0.896 62 Q HN 0.820 nan 8.270 nan 0.000 0.434 63 Y N 2.417 122.186 120.300 -0.884 0.000 2.193 63 Y HA -0.247 4.282 4.550 -0.035 0.000 0.285 63 Y C 1.861 177.307 175.900 -0.757 0.000 1.166 63 Y CA 1.679 59.093 58.100 -1.143 0.000 1.181 63 Y CB -0.040 38.186 38.460 -0.390 0.000 0.976 63 Y HN 0.026 nan 8.280 nan 0.000 0.520 64 K N 0.026 120.094 120.400 -0.553 0.000 2.211 64 K HA -0.179 4.119 4.320 -0.036 0.000 0.204 64 K C 1.819 178.194 176.600 -0.375 0.000 1.047 64 K CA 1.784 57.823 56.287 -0.413 0.000 0.935 64 K CB -0.118 32.255 32.500 -0.212 0.000 0.728 64 K HN 0.373 nan 8.250 nan 0.000 0.452 65 K N -0.500 119.683 120.400 -0.361 0.000 2.305 65 K HA -0.033 4.265 4.320 -0.036 0.000 0.199 65 K C 1.624 178.205 176.600 -0.030 0.000 1.047 65 K CA 0.542 56.733 56.287 -0.160 0.000 0.976 65 K CB 0.047 32.499 32.500 -0.080 0.000 0.765 65 K HN 0.050 nan 8.250 nan 0.000 0.474 66 Y N 1.044 121.200 120.300 -0.240 0.000 2.070 66 Y HA -0.095 4.432 4.550 -0.037 0.000 0.280 66 Y C 1.898 177.691 175.900 -0.178 0.000 1.148 66 Y CA 1.074 59.051 58.100 -0.204 0.000 1.125 66 Y CB -1.223 37.089 38.460 -0.246 0.000 0.975 66 Y HN 0.285 nan 8.280 nan 0.000 0.492 67 G N 0.168 108.929 108.800 -0.065 0.000 2.272 67 G HA2 -0.241 3.697 3.960 -0.036 0.000 0.280 67 G HA3 -0.241 3.697 3.960 -0.036 0.000 0.280 67 G C -0.355 174.529 174.900 -0.027 0.000 1.067 67 G CA -0.064 44.998 45.100 -0.064 0.000 0.902 67 G HN 0.165 nan 8.290 nan 0.000 0.500 68 L N 0.963 122.178 121.223 -0.013 0.000 2.467 68 L HA 0.504 4.822 4.340 -0.036 0.000 0.270 68 L C 1.543 178.415 176.870 0.003 0.000 1.205 68 L CA 0.482 55.324 54.840 0.004 0.000 0.828 68 L CB 0.908 42.993 42.059 0.043 0.000 1.101 68 L HN 0.684 nan 8.230 nan 0.000 0.479 69 S N 1.170 116.870 115.700 0.000 0.000 2.632 69 S HA 0.256 4.705 4.470 -0.036 0.000 0.267 69 S C 0.986 175.593 174.600 0.012 0.000 1.276 69 S CA -0.435 57.768 58.200 0.004 0.000 0.998 69 S CB 1.085 64.285 63.200 0.001 0.000 0.953 69 S HN 0.538 nan 8.310 nan 0.000 0.547 70 K N 1.556 121.964 120.400 0.013 0.000 2.103 70 K HA -0.138 4.160 4.320 -0.036 0.000 0.207 70 K C 2.069 178.679 176.600 0.017 0.000 1.048 70 K CA 2.319 58.617 56.287 0.018 0.000 0.930 70 K CB -1.020 31.489 32.500 0.014 0.000 0.716 70 K HN 0.748 nan 8.250 nan 0.000 0.444 71 S N -0.216 115.491 115.700 0.012 0.000 2.414 71 S HA -0.054 4.394 4.470 -0.036 0.000 0.227 71 S C 1.784 176.388 174.600 0.007 0.000 1.022 71 S CA 0.798 59.006 58.200 0.012 0.000 0.958 71 S CB -0.282 62.925 63.200 0.012 0.000 0.797 71 S HN 0.437 nan 8.310 nan 0.000 0.493 72 E N 1.629 121.829 120.200 -0.001 0.000 2.106 72 E HA -0.065 4.263 4.350 -0.036 0.000 0.192 72 E C 2.106 178.696 176.600 -0.015 0.000 0.984 72 E CA 0.921 57.309 56.400 -0.020 0.000 0.806 72 E CB -0.117 29.562 29.700 -0.036 0.000 0.750 72 E HN 0.537 nan 8.360 nan 0.000 0.458 73 K N 0.851 121.257 120.400 0.011 0.000 2.097 73 K HA -0.144 4.154 4.320 -0.036 0.000 0.205 73 K C 2.040 178.653 176.600 0.022 0.000 1.050 73 K CA 1.086 57.389 56.287 0.028 0.000 0.938 73 K CB 0.019 32.552 32.500 0.054 0.000 0.718 73 K HN 0.141 nan 8.250 nan 0.000 0.442 74 E N 0.458 120.671 120.200 0.022 0.000 2.077 74 E HA -0.187 4.141 4.350 -0.036 0.000 0.193 74 E C 2.050 178.668 176.600 0.031 0.000 0.989 74 E CA 1.024 57.441 56.400 0.028 0.000 0.800 74 E CB -0.108 29.607 29.700 0.025 0.000 0.746 74 E HN 0.307 nan 8.360 nan 0.000 0.452 75 A N 1.363 124.193 122.820 0.018 0.000 1.902 75 A HA -0.182 4.116 4.320 -0.036 0.000 0.217 75 A C 2.183 179.780 177.584 0.023 0.000 1.181 75 A CA 1.130 53.177 52.037 0.016 0.000 0.623 75 A CB -0.592 18.405 19.000 -0.006 0.000 0.818 75 A HN 0.141 nan 8.150 nan 0.000 0.443 76 I N -0.536 120.034 120.570 0.000 0.000 2.252 76 I HA -0.197 3.951 4.170 -0.036 0.000 0.245 76 I C 2.317 178.486 176.117 0.087 0.000 1.102 76 I CA 0.983 62.292 61.300 0.016 0.000 1.385 76 I CB -0.297 37.688 38.000 -0.026 0.000 1.064 76 I HN 0.153 nan 8.210 nan 0.000 0.414 77 V N 0.185 120.142 119.914 0.073 0.000 2.295 77 V HA -0.269 3.829 4.120 -0.036 0.000 0.246 77 V C 2.540 178.712 176.094 0.129 0.000 1.049 77 V CA 2.128 64.495 62.300 0.112 0.000 1.024 77 V CB -0.582 31.296 31.823 0.091 0.000 0.648 77 V HN 0.373 nan 8.190 nan 0.000 0.447 78 S N -1.020 114.733 115.700 0.088 0.000 2.359 78 S HA -0.268 4.180 4.470 -0.036 0.000 0.224 78 S C 1.880 176.503 174.600 0.038 0.000 1.035 78 S CA 2.180 60.413 58.200 0.055 0.000 1.018 78 S CB -0.510 62.719 63.200 0.049 0.000 0.876 78 S HN 0.704 nan 8.310 nan 0.000 0.448 79 Y N 2.851 123.123 120.300 -0.048 0.000 2.181 79 Y HA -0.205 4.323 4.550 -0.037 0.000 0.288 79 Y C 2.733 178.603 175.900 -0.050 0.000 1.146 79 Y CA 1.896 59.949 58.100 -0.078 0.000 1.164 79 Y CB -0.973 37.388 38.460 -0.165 0.000 0.982 79 Y HN 0.400 nan 8.280 nan 0.000 0.515 80 T N -2.180 112.352 114.554 -0.036 0.000 2.962 80 T HA -0.143 4.186 4.350 -0.036 0.000 0.270 80 T C 1.854 176.464 174.700 -0.149 0.000 1.088 80 T CA 1.424 63.468 62.100 -0.094 0.000 1.127 80 T CB -0.314 68.625 68.868 0.119 0.000 0.883 80 T HN 0.320 nan 8.240 nan 0.000 0.493 81 K N 1.066 121.363 120.400 -0.172 0.000 2.103 81 K HA 0.104 4.402 4.320 -0.036 0.000 0.204 81 K C 0.785 177.175 176.600 -0.350 0.000 1.052 81 K CA 0.915 56.948 56.287 -0.425 0.000 0.945 81 K CB 0.196 32.455 32.500 -0.402 0.000 0.722 81 K HN 0.277 nan 8.250 nan 0.000 0.443 82 S N -0.024 115.499 115.700 -0.295 0.000 2.668 82 S HA 0.275 4.723 4.470 -0.036 0.000 0.244 82 S C 0.452 174.841 174.600 -0.352 0.000 1.140 82 S CA -0.168 57.876 58.200 -0.259 0.000 1.134 82 S CB 1.308 64.402 63.200 -0.177 0.000 0.954 82 S HN 0.344 nan 8.310 nan 0.000 0.490 83 A N 2.569 125.070 122.820 -0.532 0.000 1.859 83 A HA -0.165 4.133 4.320 -0.036 0.000 0.217 83 A C 2.374 179.769 177.584 -0.314 0.000 1.198 83 A CA 2.397 53.944 52.037 -0.817 0.000 0.629 83 A CB -1.223 17.348 19.000 -0.716 0.000 0.830 83 A HN 0.703 nan 8.150 nan 0.000 0.446 84 S N -0.183 115.412 115.700 -0.175 0.000 2.359 84 S HA -0.263 4.186 4.470 -0.036 0.000 0.224 84 S C 1.776 176.356 174.600 -0.033 0.000 1.035 84 S CA 1.749 59.913 58.200 -0.061 0.000 1.018 84 S CB -0.580 62.592 63.200 -0.046 0.000 0.876 84 S HN 0.629 nan 8.310 nan 0.000 0.448 85 E N 1.022 121.181 120.200 -0.069 0.000 2.077 85 E HA 0.014 4.342 4.350 -0.036 0.000 0.193 85 E C 2.066 178.638 176.600 -0.047 0.000 0.989 85 E CA 1.429 57.797 56.400 -0.053 0.000 0.800 85 E CB -0.300 29.355 29.700 -0.075 0.000 0.746 85 E HN 0.589 nan 8.360 nan 0.000 0.452 86 I N 1.229 121.771 120.570 -0.045 0.000 2.286 86 I HA -0.257 3.891 4.170 -0.036 0.000 0.248 86 I C 1.790 177.968 176.117 0.102 0.000 1.115 86 I CA 0.693 61.993 61.300 -0.000 0.000 1.392 86 I CB -0.366 37.717 38.000 0.140 0.000 1.065 86 I HN 0.155 nan 8.210 nan 0.000 0.418 87 N N 1.390 120.196 118.700 0.177 0.000 2.120 87 N HA -0.121 4.597 4.740 -0.036 0.000 0.188 87 N C 1.928 177.526 175.510 0.147 0.000 1.024 87 N CA 1.598 54.780 53.050 0.220 0.000 0.852 87 N CB -0.751 37.870 38.487 0.224 0.000 1.003 87 N HN 0.391 nan 8.380 nan 0.000 0.424 88 G N 1.181 110.037 108.800 0.092 0.000 2.440 88 G HA2 -0.245 3.694 3.960 -0.036 0.000 0.218 88 G HA3 -0.245 3.694 3.960 -0.036 0.000 0.218 88 G C 1.545 176.498 174.900 0.088 0.000 1.154 88 G CA 0.726 45.875 45.100 0.083 0.000 0.767 88 G HN 0.342 nan 8.290 nan 0.000 0.552 89 K N -0.218 120.211 120.400 0.047 0.000 2.155 89 K HA 0.181 4.479 4.320 -0.036 0.000 0.203 89 K C 2.416 179.180 176.600 0.274 0.000 1.052 89 K CA 0.315 56.652 56.287 0.083 0.000 0.948 89 K CB -0.162 32.185 32.500 -0.255 0.000 0.728 89 K HN 0.259 nan 8.250 nan 0.000 0.448 90 L N 0.667 122.015 121.223 0.209 0.000 2.093 90 L HA -0.135 4.183 4.340 -0.036 0.000 0.208 90 L C 2.445 179.421 176.870 0.178 0.000 1.085 90 L CA 1.157 56.158 54.840 0.267 0.000 0.755 90 L CB -0.219 41.974 42.059 0.223 0.000 0.904 90 L HN 0.148 nan 8.230 nan 0.000 0.435 91 R N -0.574 120.033 120.500 0.179 0.000 2.057 91 R HA -0.179 4.139 4.340 -0.036 0.000 0.229 91 R C 2.230 178.558 176.300 0.047 0.000 1.136 91 R CA 1.167 57.370 56.100 0.171 0.000 0.952 91 R CB -0.444 29.970 30.300 0.191 0.000 0.848 91 R HN 0.169 nan 8.270 nan 0.000 0.430 92 Q N 1.297 121.142 119.800 0.075 0.000 2.152 92 Q HA -0.137 4.181 4.340 -0.036 0.000 0.206 92 Q C 0.901 176.895 176.000 -0.010 0.000 0.985 92 Q CA 1.657 57.489 55.803 0.048 0.000 0.863 92 Q CB -0.055 28.734 28.738 0.084 0.000 0.904 92 Q HN 0.278 nan 8.270 nan 0.000 0.422 93 N N -0.069 118.622 118.700 -0.015 0.000 2.235 93 N HA 0.076 4.795 4.740 -0.036 0.000 0.209 93 N C -0.798 174.552 175.510 -0.266 0.000 1.122 93 N CA 0.097 53.083 53.050 -0.107 0.000 0.845 93 N CB 0.545 38.973 38.487 -0.098 0.000 1.004 93 N HN 0.216 nan 8.380 nan 0.000 0.499 94 K N 0.220 120.322 120.400 -0.496 0.000 3.156 94 K HA -0.251 4.047 4.320 -0.036 0.000 0.266 94 K C 0.929 177.043 176.600 -0.810 0.000 0.966 94 K CA 0.403 55.942 56.287 -1.246 0.000 0.719 94 K CB -1.602 30.398 32.500 -0.833 0.000 1.333 94 K HN 0.489 nan 8.250 nan 0.000 0.468 95 G N -1.402 107.204 108.800 -0.323 0.000 2.284 95 G HA2 -0.342 3.597 3.960 -0.036 0.000 0.247 95 G HA3 -0.342 3.597 3.960 -0.036 0.000 0.247 95 G C 0.259 175.137 174.900 -0.038 0.000 1.012 95 G CA 0.039 45.143 45.100 0.006 0.000 0.618 95 G HN 0.290 nan 8.290 nan 0.000 0.521 96 V N 3.504 123.334 119.914 -0.141 0.000 2.446 96 V HA 0.357 4.456 4.120 -0.036 0.000 0.276 96 V C 1.833 177.714 176.094 -0.355 0.000 1.030 96 V CA 0.640 62.828 62.300 -0.186 0.000 1.033 96 V CB 0.969 32.675 31.823 -0.196 0.000 0.993 96 V HN 0.596 nan 8.190 nan 0.000 0.477 97 I N 1.356 121.751 120.570 -0.291 0.000 3.956 97 I HA 0.157 4.305 4.170 -0.036 0.000 0.333 97 I C 1.466 177.333 176.117 -0.416 0.000 1.302 97 I CA 0.184 61.189 61.300 -0.492 0.000 1.122 97 I CB -0.163 37.938 38.000 0.167 0.000 1.013 97 I HN 0.492 nan 8.210 nan 0.000 0.405 98 N N 2.939 121.476 118.700 -0.272 0.000 2.405 98 N HA -0.139 4.580 4.740 -0.036 0.000 0.189 98 N C 1.681 177.087 175.510 -0.173 0.000 1.021 98 N CA 1.760 54.712 53.050 -0.164 0.000 0.891 98 N CB -0.244 38.168 38.487 -0.125 0.000 0.955 98 N HN 0.665 nan 8.380 nan 0.000 0.443 99 G N -1.386 107.222 108.800 -0.321 0.000 3.126 99 G HA2 0.136 4.074 3.960 -0.036 0.000 0.224 99 G HA3 0.136 4.074 3.960 -0.036 0.000 0.224 99 G C 0.060 174.917 174.900 -0.071 0.000 1.142 99 G CA -0.333 44.645 45.100 -0.204 0.000 0.759 99 G HN -0.014 nan 8.290 nan 0.000 0.550 100 F N 0.902 120.862 119.950 0.016 0.000 2.378 100 F HA 0.441 4.947 4.527 -0.036 0.000 0.319 100 F C -1.825 173.989 175.800 0.024 0.000 1.155 100 F CA -3.359 54.656 58.000 0.024 0.000 1.157 100 F CB 0.126 39.148 39.000 0.038 0.000 1.252 100 F HN -0.194 nan 8.300 nan 0.000 0.550 101 P HA -0.021 nan 4.420 nan 0.000 0.264 101 P C 0.771 178.147 177.300 0.126 0.000 1.183 101 P CA 0.400 63.578 63.100 0.129 0.000 0.763 101 P CB 0.594 32.346 31.700 0.087 0.000 0.807 102 S N 2.825 118.578 115.700 0.089 0.000 2.441 102 S HA -0.271 4.177 4.470 -0.036 0.000 0.242 102 S C 1.676 176.321 174.600 0.074 0.000 1.018 102 S CA 1.992 60.238 58.200 0.076 0.000 0.988 102 S CB -0.822 62.409 63.200 0.052 0.000 0.778 102 S HN 0.601 nan 8.310 nan 0.000 0.498 103 N N -0.037 118.703 118.700 0.067 0.000 2.106 103 N HA -0.039 4.679 4.740 -0.036 0.000 0.188 103 N C 2.003 177.553 175.510 0.067 0.000 1.029 103 N CA 1.177 54.260 53.050 0.055 0.000 0.848 103 N CB -0.246 38.265 38.487 0.041 0.000 1.007 103 N HN 0.470 nan 8.380 nan 0.000 0.423 104 L N 0.874 122.144 121.223 0.078 0.000 2.141 104 L HA -0.050 4.268 4.340 -0.036 0.000 0.209 104 L C 2.261 179.214 176.870 0.139 0.000 1.094 104 L CA 0.717 55.605 54.840 0.080 0.000 0.763 104 L CB -0.212 41.862 42.059 0.024 0.000 0.908 104 L HN 0.336 nan 8.230 nan 0.000 0.437 105 I N -0.328 120.345 120.570 0.171 0.000 2.252 105 I HA -0.338 3.810 4.170 -0.036 0.000 0.245 105 I C 2.535 178.726 176.117 0.125 0.000 1.102 105 I CA 1.610 63.017 61.300 0.178 0.000 1.385 105 I CB -0.078 38.007 38.000 0.142 0.000 1.064 105 I HN 0.268 nan 8.210 nan 0.000 0.414 106 K N 0.371 120.827 120.400 0.093 0.000 2.026 106 K HA -0.236 4.062 4.320 -0.036 0.000 0.208 106 K C 2.126 178.769 176.600 0.071 0.000 1.048 106 K CA 1.794 58.123 56.287 0.071 0.000 0.929 106 K CB -0.135 32.398 32.500 0.054 0.000 0.713 106 K HN 0.476 nan 8.250 nan 0.000 0.439 107 Q N 0.055 119.899 119.800 0.073 0.000 2.096 107 Q HA -0.157 4.161 4.340 -0.036 0.000 0.204 107 Q C 2.149 178.197 176.000 0.080 0.000 0.982 107 Q CA 1.750 57.591 55.803 0.064 0.000 0.850 107 Q CB -0.110 28.667 28.738 0.065 0.000 0.901 107 Q HN 0.152 nan 8.270 nan 0.000 0.422 108 V N 1.560 121.554 119.914 0.133 0.000 2.343 108 V HA -0.254 3.844 4.120 -0.036 0.000 0.247 108 V C 1.949 178.155 176.094 0.187 0.000 1.051 108 V CA 2.004 64.430 62.300 0.209 0.000 1.036 108 V CB -0.518 31.463 31.823 0.263 0.000 0.654 108 V HN 0.373 nan 8.190 nan 0.000 0.451 109 E N -0.155 120.125 120.200 0.133 0.000 2.150 109 E HA -0.136 4.192 4.350 -0.036 0.000 0.193 109 E C 2.234 178.884 176.600 0.084 0.000 0.985 109 E CA 0.960 57.423 56.400 0.105 0.000 0.814 109 E CB -0.129 29.618 29.700 0.078 0.000 0.752 109 E HN 0.504 nan 8.360 nan 0.000 0.466 110 L N 0.461 121.720 121.223 0.061 0.000 2.072 110 L HA -0.151 4.167 4.340 -0.036 0.000 0.205 110 L C 2.470 179.341 176.870 0.001 0.000 1.079 110 L CA 0.317 55.173 54.840 0.026 0.000 0.752 110 L CB -0.224 41.843 42.059 0.013 0.000 0.906 110 L HN 0.175 nan 8.230 nan 0.000 0.436 111 L N 0.079 121.300 121.223 -0.004 0.000 2.017 111 L HA -0.240 4.078 4.340 -0.036 0.000 0.208 111 L C 2.084 179.008 176.870 0.091 0.000 1.073 111 L CA 1.908 56.697 54.840 -0.086 0.000 0.745 111 L CB -0.737 41.188 42.059 -0.224 0.000 0.894 111 L HN 0.220 nan 8.230 nan 0.000 0.432 112 D N -0.442 120.111 120.400 0.254 0.000 2.123 112 D HA -0.237 4.381 4.640 -0.036 0.000 0.196 112 D C 2.149 178.593 176.300 0.240 0.000 0.992 112 D CA 1.362 55.570 54.000 0.347 0.000 0.833 112 D CB -0.080 40.855 40.800 0.225 0.000 0.954 112 D HN 0.373 nan 8.370 nan 0.000 0.455 113 K N 0.705 121.176 120.400 0.117 0.000 2.057 113 K HA -0.130 4.168 4.320 -0.036 0.000 0.207 113 K C 2.147 178.760 176.600 0.021 0.000 1.049 113 K CA 1.411 57.737 56.287 0.065 0.000 0.931 113 K CB -0.026 32.496 32.500 0.035 0.000 0.714 113 K HN 0.096 nan 8.250 nan 0.000 0.440 114 S N -0.039 115.625 115.700 -0.060 0.000 2.419 114 S HA -0.163 4.285 4.470 -0.036 0.000 0.235 114 S C 1.701 176.155 174.600 -0.243 0.000 1.019 114 S CA 0.967 59.057 58.200 -0.183 0.000 0.982 114 S CB -0.600 62.424 63.200 -0.293 0.000 0.789 114 S HN 0.293 nan 8.310 nan 0.000 0.490 115 F N 2.677 122.590 119.950 -0.062 0.000 2.451 115 F HA 0.144 4.648 4.527 -0.038 0.000 0.299 115 F C 2.197 177.957 175.800 -0.066 0.000 1.101 115 F CA 0.403 58.359 58.000 -0.073 0.000 1.436 115 F CB -0.560 38.428 39.000 -0.020 0.000 1.074 115 F HN 0.264 nan 8.300 nan 0.000 0.553 116 N N 0.306 119.062 118.700 0.095 0.000 2.453 116 N HA -0.110 4.609 4.740 -0.036 0.000 0.183 116 N C 1.275 176.790 175.510 0.009 0.000 1.041 116 N CA 0.951 54.033 53.050 0.054 0.000 0.900 116 N CB -0.124 38.386 38.487 0.038 0.000 0.961 116 N HN 0.374 nan 8.380 nan 0.000 0.443 117 K N -0.414 119.955 120.400 -0.053 0.000 2.374 117 K HA 0.303 4.601 4.320 -0.036 0.000 0.202 117 K C 0.062 176.533 176.600 -0.215 0.000 1.040 117 K CA 0.085 56.320 56.287 -0.087 0.000 1.085 117 K CB 0.709 33.160 32.500 -0.081 0.000 0.873 117 K HN 0.032 nan 8.250 nan 0.000 0.539 118 M N 1.766 121.195 119.600 -0.285 0.000 2.006 118 M HA 0.305 4.763 4.480 -0.036 0.000 0.314 118 M C -1.145 175.130 176.300 -0.041 0.000 0.926 118 M CA -0.221 54.799 55.300 -0.467 0.000 0.906 118 M CB 1.355 33.504 32.600 -0.752 0.000 1.422 118 M HN -0.229 nan 8.290 nan 0.000 0.397 119 K N 1.149 121.575 120.400 0.045 0.000 2.468 119 K HA 0.406 4.704 4.320 -0.036 0.000 0.252 119 K C -0.449 176.257 176.600 0.176 0.000 0.932 119 K CA -0.641 55.719 56.287 0.123 0.000 0.794 119 K CB 2.837 35.395 32.500 0.096 0.000 1.241 119 K HN 0.426 nan 8.250 nan 0.000 0.428 120 T N 2.584 117.276 114.554 0.228 0.000 2.916 120 T HA 0.142 4.471 4.350 -0.036 0.000 0.303 120 T C -1.527 173.328 174.700 0.258 0.000 1.025 120 T CA -1.397 60.898 62.100 0.324 0.000 1.142 120 T CB 0.547 69.653 68.868 0.397 0.000 0.947 120 T HN 0.356 nan 8.240 nan 0.000 0.544 121 P HA 0.134 nan 4.420 nan 0.000 0.249 121 P C -0.166 177.261 177.300 0.212 0.000 1.229 121 P CA 0.366 63.596 63.100 0.217 0.000 0.788 121 P CB 0.110 31.929 31.700 0.198 0.000 1.072 122 E N -1.563 118.783 120.200 0.244 0.000 2.437 122 E HA 0.333 4.662 4.350 -0.036 0.000 0.280 122 E C -1.078 175.566 176.600 0.073 0.000 1.044 122 E CA -1.089 55.395 56.400 0.140 0.000 0.826 122 E CB -0.014 29.779 29.700 0.153 0.000 1.358 122 E HN -0.329 nan 8.360 nan 0.000 0.459 123 N N 0.743 119.405 118.700 -0.064 0.000 2.454 123 N HA 0.313 5.032 4.740 -0.036 0.000 0.260 123 N C -0.802 174.666 175.510 -0.069 0.000 1.218 123 N CA 0.219 53.144 53.050 -0.208 0.000 0.904 123 N CB 0.500 38.529 38.487 -0.763 0.000 1.065 123 N HN 0.533 nan 8.380 nan 0.000 0.462 124 I N 1.070 121.724 120.570 0.140 0.000 2.827 124 I HA 0.337 4.485 4.170 -0.036 0.000 0.298 124 I C -1.142 175.054 176.117 0.132 0.000 1.235 124 I CA -0.909 60.416 61.300 0.041 0.000 1.021 124 I CB 2.024 39.988 38.000 -0.060 0.000 1.259 124 I HN 0.353 nan 8.210 nan 0.000 0.427 125 M N 7.463 127.064 119.600 0.002 0.000 2.209 125 M HA 0.576 5.035 4.480 -0.036 0.000 0.355 125 M C -1.900 174.347 176.300 -0.088 0.000 1.171 125 M CA -0.337 54.895 55.300 -0.112 0.000 1.069 125 M CB 1.011 33.480 32.600 -0.219 0.000 1.622 125 M HN 0.475 nan 8.290 nan 0.000 0.459 126 L N 4.236 125.365 121.223 -0.156 0.000 2.323 126 L HA 0.715 5.033 4.340 -0.036 0.000 0.265 126 L C -1.437 175.302 176.870 -0.218 0.000 1.012 126 L CA -0.830 54.035 54.840 0.042 0.000 0.820 126 L CB 2.090 44.264 42.059 0.191 0.000 1.334 126 L HN 0.644 nan 8.230 nan 0.000 0.427 127 F N 0.297 120.304 119.950 0.094 0.000 2.588 127 F HA 0.776 5.292 4.527 -0.018 0.000 0.314 127 F C -0.156 175.655 175.800 0.019 0.000 1.069 127 F CA -0.793 57.206 58.000 -0.001 0.000 0.931 127 F CB 2.030 41.028 39.000 -0.004 0.000 1.260 127 F HN 0.402 nan 8.300 nan 0.000 0.465 128 R N 0.167 120.728 120.500 0.101 0.000 2.692 128 R HA 0.837 5.156 4.340 -0.036 0.000 0.269 128 R C -1.374 174.878 176.300 -0.081 0.000 1.030 128 R CA -1.233 54.876 56.100 0.014 0.000 0.882 128 R CB 1.638 31.944 30.300 0.011 0.000 1.250 128 R HN 0.852 nan 8.270 nan 0.000 0.465 129 G N 0.638 109.372 108.800 -0.111 0.000 2.400 129 G HA2 0.544 4.482 3.960 -0.036 0.000 0.333 129 G HA3 0.544 4.482 3.960 -0.036 0.000 0.333 129 G C -1.279 173.511 174.900 -0.183 0.000 1.143 129 G CA -0.444 44.605 45.100 -0.084 0.000 0.914 129 G HN 0.576 nan 8.290 nan 0.000 0.480 130 D N 0.228 120.529 120.400 -0.165 0.000 2.645 130 D HA 0.283 4.901 4.640 -0.036 0.000 0.228 130 D C -0.930 175.354 176.300 -0.026 0.000 1.148 130 D CA -0.389 53.514 54.000 -0.161 0.000 0.860 130 D CB 2.858 43.410 40.800 -0.414 0.000 1.548 130 D HN 0.241 nan 8.370 nan 0.000 0.460 131 D N 0.563 120.989 120.400 0.044 0.000 2.340 131 D HA 0.198 4.816 4.640 -0.036 0.000 0.251 131 D C -1.433 174.951 176.300 0.139 0.000 1.080 131 D CA -1.540 52.513 54.000 0.087 0.000 0.971 131 D CB 1.169 42.022 40.800 0.088 0.000 1.137 131 D HN -0.075 nan 8.370 nan 0.000 0.475 132 P HA -0.222 nan 4.420 nan 0.000 0.218 132 P C 1.020 178.445 177.300 0.210 0.000 1.154 132 P CA 2.098 65.304 63.100 0.178 0.000 0.872 132 P CB 0.114 31.915 31.700 0.168 0.000 0.790 133 A N -1.399 121.530 122.820 0.181 0.000 2.032 133 A HA -0.271 4.028 4.320 -0.036 0.000 0.221 133 A C 2.192 179.878 177.584 0.170 0.000 1.165 133 A CA 1.734 53.873 52.037 0.171 0.000 0.645 133 A CB -1.968 17.113 19.000 0.135 0.000 0.807 133 A HN 0.247 nan 8.150 nan 0.000 0.453 134 Y N 0.587 120.928 120.300 0.068 0.000 2.193 134 Y HA -0.202 4.328 4.550 -0.033 0.000 0.285 134 Y C 1.700 177.607 175.900 0.012 0.000 1.166 134 Y CA 2.019 60.133 58.100 0.024 0.000 1.181 134 Y CB -0.316 38.127 38.460 -0.029 0.000 0.976 134 Y HN 0.246 nan 8.280 nan 0.000 0.520 135 L N -0.161 120.974 121.223 -0.146 0.000 2.395 135 L HA 0.222 4.540 4.340 -0.036 0.000 0.218 135 L C 1.023 178.060 176.870 0.278 0.000 1.130 135 L CA 0.502 55.245 54.840 -0.163 0.000 0.826 135 L CB -0.727 41.116 42.059 -0.359 0.000 0.941 135 L HN 0.453 nan 8.230 nan 0.000 0.451 136 G N -1.217 107.757 108.800 0.290 0.000 2.326 136 G HA2 -0.097 3.841 3.960 -0.036 0.000 0.413 136 G HA3 -0.097 3.841 3.960 -0.036 0.000 0.413 136 G C 0.402 175.456 174.900 0.257 0.000 1.444 136 G CA -0.178 45.108 45.100 0.311 0.000 1.002 136 G HN -0.015 nan 8.290 nan 0.000 0.649 137 T N -1.644 112.994 114.554 0.139 0.000 2.881 137 T HA -0.103 4.226 4.350 -0.036 0.000 0.270 137 T C 1.853 176.571 174.700 0.031 0.000 1.068 137 T CA 2.110 64.260 62.100 0.083 0.000 1.131 137 T CB -0.170 68.726 68.868 0.046 0.000 0.871 137 T HN 0.906 nan 8.240 nan 0.000 0.479 138 E N 0.654 120.829 120.200 -0.042 0.000 2.347 138 E HA -0.054 4.274 4.350 -0.036 0.000 0.196 138 E C 1.135 177.497 176.600 -0.397 0.000 1.008 138 E CA 0.629 56.877 56.400 -0.253 0.000 0.852 138 E CB -0.505 28.949 29.700 -0.410 0.000 0.783 138 E HN 0.655 nan 8.360 nan 0.000 0.505 139 F N 1.089 121.073 119.950 0.056 0.000 2.717 139 F HA 0.199 4.705 4.527 -0.036 0.000 0.295 139 F C 2.600 178.443 175.800 0.072 0.000 1.117 139 F CA -0.016 58.028 58.000 0.074 0.000 1.361 139 F CB 0.039 39.103 39.000 0.106 0.000 1.112 139 F HN -0.029 nan 8.300 nan 0.000 0.594 140 Q N 1.004 120.924 119.800 0.201 0.000 2.096 140 Q HA -0.224 4.094 4.340 -0.036 0.000 0.208 140 Q C 0.826 176.891 176.000 0.108 0.000 0.993 140 Q CA 2.044 57.934 55.803 0.146 0.000 0.862 140 Q CB -0.047 28.754 28.738 0.105 0.000 0.915 140 Q HN 0.267 nan 8.270 nan 0.000 0.416 141 N N -1.085 117.660 118.700 0.074 0.000 2.282 141 N HA 0.057 4.775 4.740 -0.036 0.000 0.240 141 N C 0.081 175.621 175.510 0.050 0.000 1.182 141 N CA 0.804 53.888 53.050 0.056 0.000 0.874 141 N CB 1.434 39.941 38.487 0.034 0.000 1.126 141 N HN 0.388 nan 8.380 nan 0.000 0.516 142 T N -3.517 111.079 114.554 0.070 0.000 2.966 142 T HA 0.176 4.504 4.350 -0.036 0.000 0.254 142 T C 1.613 176.393 174.700 0.133 0.000 0.961 142 T CA -0.210 61.929 62.100 0.065 0.000 0.915 142 T CB 0.158 69.025 68.868 -0.003 0.000 1.186 142 T HN -0.084 nan 8.240 nan 0.000 0.505 143 L N 0.775 122.119 121.223 0.202 0.000 1.990 143 L HA 0.225 4.543 4.340 -0.036 0.000 0.213 143 L C 0.761 177.721 176.870 0.151 0.000 1.072 143 L CA 1.565 56.547 54.840 0.236 0.000 0.755 143 L CB -0.456 41.751 42.059 0.247 0.000 0.889 143 L HN 0.358 nan 8.230 nan 0.000 0.432 144 L N 0.078 121.368 121.223 0.112 0.000 2.375 144 L HA 0.257 4.576 4.340 -0.036 0.000 0.268 144 L C -0.012 176.895 176.870 0.061 0.000 1.058 144 L CA -0.692 54.194 54.840 0.076 0.000 0.803 144 L CB 1.247 43.344 42.059 0.063 0.000 1.212 144 L HN 0.164 nan 8.230 nan 0.000 0.451 145 N N -0.477 118.251 118.700 0.047 0.000 2.502 145 N HA 0.233 4.952 4.740 -0.036 0.000 0.280 145 N C 0.722 176.249 175.510 0.030 0.000 1.223 145 N CA -0.431 52.641 53.050 0.037 0.000 0.966 145 N CB 1.579 40.085 38.487 0.032 0.000 1.203 145 N HN 0.468 nan 8.380 nan 0.000 0.565 146 S N 0.190 115.905 115.700 0.025 0.000 2.419 146 S HA -0.103 4.345 4.470 -0.036 0.000 0.233 146 S C 1.180 175.790 174.600 0.017 0.000 1.016 146 S CA 0.918 59.130 58.200 0.020 0.000 0.974 146 S CB -0.385 62.825 63.200 0.017 0.000 0.786 146 S HN 0.537 nan 8.310 nan 0.000 0.492 147 N N 0.960 119.670 118.700 0.016 0.000 2.585 147 N HA 0.054 4.772 4.740 -0.036 0.000 0.188 147 N C 1.253 176.770 175.510 0.010 0.000 1.102 147 N CA 0.309 53.366 53.050 0.012 0.000 0.920 147 N CB -0.137 38.356 38.487 0.010 0.000 0.963 147 N HN 0.550 nan 8.380 nan 0.000 0.447 148 G N 0.331 109.140 108.800 0.015 0.000 2.168 148 G HA2 -0.268 3.671 3.960 -0.036 0.000 0.263 148 G HA3 -0.268 3.671 3.960 -0.036 0.000 0.263 148 G C 0.072 174.978 174.900 0.010 0.000 0.977 148 G CA 0.533 45.641 45.100 0.014 0.000 0.659 148 G HN 0.301 nan 8.290 nan 0.000 0.533 149 T N 1.683 116.243 114.554 0.010 0.000 2.824 149 T HA 0.569 4.897 4.350 -0.036 0.000 0.280 149 T C 0.774 175.480 174.700 0.009 0.000 0.995 149 T CA -0.676 61.425 62.100 0.001 0.000 1.009 149 T CB 1.522 70.389 68.868 -0.002 0.000 0.955 149 T HN 0.174 nan 8.240 nan 0.000 0.452 150 I N 4.051 124.618 120.570 -0.006 0.000 2.828 150 I HA -0.060 4.088 4.170 -0.036 0.000 0.292 150 I C 1.109 177.246 176.117 0.033 0.000 1.206 150 I CA 0.134 61.438 61.300 0.007 0.000 1.420 150 I CB -0.345 37.619 38.000 -0.061 0.000 1.368 150 I HN 0.649 nan 8.210 nan 0.000 0.556 151 N N 6.151 124.898 118.700 0.079 0.000 2.427 151 N HA -0.080 4.638 4.740 -0.036 0.000 0.269 151 N C 1.011 176.602 175.510 0.135 0.000 1.235 151 N CA 0.020 53.126 53.050 0.094 0.000 0.934 151 N CB 0.733 39.282 38.487 0.102 0.000 1.121 151 N HN 0.400 nan 8.380 nan 0.000 0.480 152 K N 2.877 123.345 120.400 0.114 0.000 2.089 152 K HA -0.141 4.157 4.320 -0.036 0.000 0.210 152 K C 1.375 178.099 176.600 0.207 0.000 1.048 152 K CA 2.012 58.397 56.287 0.164 0.000 0.926 152 K CB -0.369 32.198 32.500 0.112 0.000 0.714 152 K HN 0.548 nan 8.250 nan 0.000 0.448 153 T N -0.109 114.534 114.554 0.147 0.000 2.821 153 T HA -0.031 4.297 4.350 -0.036 0.000 0.267 153 T C 1.754 176.552 174.700 0.164 0.000 1.046 153 T CA 1.212 63.387 62.100 0.126 0.000 1.139 153 T CB -0.376 68.541 68.868 0.080 0.000 0.871 153 T HN 0.391 nan 8.240 nan 0.000 0.454 154 A N 1.034 123.979 122.820 0.208 0.000 1.969 154 A HA -0.009 4.289 4.320 -0.036 0.000 0.218 154 A C 1.960 179.778 177.584 0.389 0.000 1.169 154 A CA 1.121 53.346 52.037 0.313 0.000 0.635 154 A CB -0.874 18.321 19.000 0.324 0.000 0.810 154 A HN 0.478 nan 8.150 nan 0.000 0.445 155 F N 1.132 121.173 119.950 0.152 0.000 2.134 155 F HA -0.129 4.378 4.527 -0.032 0.000 0.299 155 F C 2.126 177.980 175.800 0.090 0.000 1.097 155 F CA 1.982 60.038 58.000 0.095 0.000 1.264 155 F CB -0.174 38.862 39.000 0.060 0.000 1.001 155 F HN 0.221 nan 8.300 nan 0.000 0.479 156 E N 0.506 120.672 120.200 -0.056 0.000 2.153 156 E HA -0.159 4.169 4.350 -0.036 0.000 0.194 156 E C 2.162 178.710 176.600 -0.087 0.000 0.988 156 E CA 0.800 57.097 56.400 -0.170 0.000 0.811 156 E CB -0.265 29.421 29.700 -0.023 0.000 0.746 156 E HN 0.388 nan 8.360 nan 0.000 0.466 157 K N 0.567 121.012 120.400 0.074 0.000 2.057 157 K HA -0.010 4.288 4.320 -0.036 0.000 0.206 157 K C 2.079 178.800 176.600 0.202 0.000 1.050 157 K CA 1.021 57.413 56.287 0.175 0.000 0.935 157 K CB -0.415 32.266 32.500 0.301 0.000 0.715 157 K HN 0.072 nan 8.250 nan 0.000 0.439 158 A N 2.043 124.931 122.820 0.113 0.000 1.902 158 A HA -0.178 4.120 4.320 -0.036 0.000 0.217 158 A C 2.097 179.625 177.584 -0.093 0.000 1.181 158 A CA 1.566 53.496 52.037 -0.178 0.000 0.623 158 A CB -0.313 18.486 19.000 -0.335 0.000 0.818 158 A HN 0.259 nan 8.150 nan 0.000 0.443 159 K N -0.282 119.989 120.400 -0.215 0.000 2.057 159 K HA -0.100 4.198 4.320 -0.036 0.000 0.207 159 K C 2.282 178.807 176.600 -0.124 0.000 1.049 159 K CA 1.172 57.337 56.287 -0.204 0.000 0.931 159 K CB -0.357 31.923 32.500 -0.367 0.000 0.714 159 K HN 0.445 nan 8.250 nan 0.000 0.440 160 A N 1.872 124.620 122.820 -0.119 0.000 1.972 160 A HA -0.198 4.100 4.320 -0.036 0.000 0.219 160 A C 2.070 179.570 177.584 -0.140 0.000 1.169 160 A CA 1.596 53.573 52.037 -0.100 0.000 0.635 160 A CB -0.294 18.663 19.000 -0.071 0.000 0.810 160 A HN 0.239 nan 8.150 nan 0.000 0.446 161 K N -2.131 118.143 120.400 -0.211 0.000 2.116 161 K HA 0.002 4.300 4.320 -0.036 0.000 0.203 161 K C 0.966 177.198 176.600 -0.614 0.000 1.052 161 K CA 1.290 57.305 56.287 -0.454 0.000 0.952 161 K CB -0.092 32.029 32.500 -0.633 0.000 0.729 161 K HN 0.420 nan 8.250 nan 0.000 0.446 162 F N 0.257 120.144 119.950 -0.104 0.000 2.712 162 F HA 0.201 4.707 4.527 -0.035 0.000 0.297 162 F C 0.283 176.008 175.800 -0.125 0.000 1.114 162 F CA -0.778 57.152 58.000 -0.117 0.000 1.305 162 F CB 0.008 38.940 39.000 -0.113 0.000 1.086 162 F HN -0.112 nan 8.300 nan 0.000 0.599 163 L N 2.234 123.483 121.223 0.042 0.000 2.628 163 L HA 0.011 4.329 4.340 -0.036 0.000 0.274 163 L C 0.887 177.723 176.870 -0.056 0.000 1.209 163 L CA 0.159 54.990 54.840 -0.016 0.000 0.930 163 L CB -0.638 41.400 42.059 -0.036 0.000 1.183 163 L HN 0.402 nan 8.230 nan 0.000 0.492 164 N N 1.665 120.297 118.700 -0.112 0.000 2.725 164 N HA -0.210 4.508 4.740 -0.036 0.000 0.249 164 N C -1.077 174.292 175.510 -0.236 0.000 1.103 164 N CA 1.143 54.109 53.050 -0.140 0.000 0.707 164 N CB -0.502 38.015 38.487 0.049 0.000 1.043 164 N HN 0.563 nan 8.380 nan 0.000 0.553 165 K N 0.041 120.239 120.400 -0.335 0.000 2.340 165 K HA 0.423 4.721 4.320 -0.036 0.000 0.244 165 K C -0.590 175.861 176.600 -0.249 0.000 0.973 165 K CA -0.677 55.499 56.287 -0.184 0.000 0.828 165 K CB 0.961 33.419 32.500 -0.070 0.000 1.226 165 K HN 0.011 nan 8.250 nan 0.000 0.437 166 D N 1.141 121.499 120.400 -0.071 0.000 2.264 166 D HA 0.284 4.902 4.640 -0.036 0.000 0.249 166 D C -0.234 175.967 176.300 -0.165 0.000 1.070 166 D CA -0.110 53.852 54.000 -0.065 0.000 0.912 166 D CB 1.133 41.936 40.800 0.005 0.000 1.193 166 D HN 0.241 nan 8.370 nan 0.000 0.427 167 R N 1.807 122.092 120.500 -0.357 0.000 2.538 167 R HA 0.446 4.764 4.340 -0.036 0.000 0.292 167 R C -1.657 174.267 176.300 -0.627 0.000 1.008 167 R CA -0.840 54.970 56.100 -0.483 0.000 0.896 167 R CB 0.997 30.921 30.300 -0.628 0.000 1.187 167 R HN 0.298 nan 8.270 nan 0.000 0.440 168 L N 3.063 124.013 121.223 -0.455 0.000 2.289 168 L HA 0.501 4.820 4.340 -0.036 0.000 0.285 168 L C -0.910 175.654 176.870 -0.510 0.000 1.049 168 L CA -0.089 54.439 54.840 -0.520 0.000 0.804 168 L CB 1.513 43.229 42.059 -0.572 0.000 1.195 168 L HN 0.664 nan 8.230 nan 0.000 0.428 169 E N 3.071 123.015 120.200 -0.427 0.000 2.145 169 E HA 0.244 4.572 4.350 -0.036 0.000 0.270 169 E C -0.556 175.875 176.600 -0.282 0.000 0.906 169 E CA -0.150 56.107 56.400 -0.238 0.000 0.761 169 E CB 0.860 30.567 29.700 0.012 0.000 1.116 169 E HN 0.558 nan 8.360 nan 0.000 0.408 170 Y N 2.177 122.471 120.300 -0.011 0.000 2.337 170 Y HA 0.225 4.753 4.550 -0.036 0.000 0.293 170 Y C 1.460 177.342 175.900 -0.031 0.000 1.123 170 Y CA 1.094 59.203 58.100 0.014 0.000 1.201 170 Y CB -0.081 38.414 38.460 0.057 0.000 1.011 170 Y HN 0.564 nan 8.280 nan 0.000 0.545 171 G N -1.660 107.222 108.800 0.136 0.000 2.580 171 G HA2 0.271 4.209 3.960 -0.036 0.000 0.278 171 G HA3 0.271 4.209 3.960 -0.036 0.000 0.278 171 G C -1.167 173.724 174.900 -0.016 0.000 1.212 171 G CA -0.503 44.656 45.100 0.099 0.000 0.939 171 G HN 0.039 nan 8.290 nan 0.000 0.513 172 Y N -1.189 119.180 120.300 0.114 0.000 2.299 172 Y HA 0.428 4.956 4.550 -0.037 0.000 0.335 172 Y C 0.840 176.787 175.900 0.079 0.000 1.287 172 Y CA 0.000 58.120 58.100 0.032 0.000 1.424 172 Y CB 0.945 39.351 38.460 -0.089 0.000 1.326 172 Y HN 0.129 nan 8.280 nan 0.000 0.567 173 I N 1.844 122.514 120.570 0.168 0.000 2.382 173 I HA 0.240 4.388 4.170 -0.036 0.000 0.285 173 I C -0.586 175.597 176.117 0.110 0.000 1.007 173 I CA -0.674 60.676 61.300 0.082 0.000 1.142 173 I CB 1.168 39.104 38.000 -0.107 0.000 1.289 173 I HN 0.559 nan 8.210 nan 0.000 0.453 174 S N 4.089 119.871 115.700 0.138 0.000 2.554 174 S HA 0.790 5.238 4.470 -0.036 0.000 0.278 174 S C -0.043 174.614 174.600 0.096 0.000 1.242 174 S CA -0.386 57.896 58.200 0.136 0.000 1.051 174 S CB 1.661 64.936 63.200 0.126 0.000 0.986 174 S HN 0.744 nan 8.310 nan 0.000 0.502 175 T N -1.155 113.481 114.554 0.135 0.000 2.754 175 T HA 0.727 5.055 4.350 -0.036 0.000 0.296 175 T C -0.590 174.236 174.700 0.209 0.000 1.205 175 T CA -0.759 61.447 62.100 0.177 0.000 1.009 175 T CB 1.399 70.401 68.868 0.222 0.000 1.368 175 T HN 0.823 nan 8.240 nan 0.000 0.509 176 S N -0.817 115.041 115.700 0.263 0.000 2.568 176 S HA 0.546 4.994 4.470 -0.036 0.000 0.293 176 S C 0.833 175.640 174.600 0.345 0.000 1.089 176 S CA -1.001 57.358 58.200 0.266 0.000 0.945 176 S CB 1.098 64.429 63.200 0.217 0.000 1.077 176 S HN 0.718 nan 8.310 nan 0.000 0.485 177 L N 2.326 123.733 121.223 0.307 0.000 2.362 177 L HA 0.117 4.435 4.340 -0.036 0.000 0.219 177 L C 0.537 177.597 176.870 0.316 0.000 1.134 177 L CA 0.957 55.996 54.840 0.332 0.000 0.807 177 L CB -0.255 41.934 42.059 0.217 0.000 0.927 177 L HN 0.520 nan 8.230 nan 0.000 0.447 178 M N -1.864 117.798 119.600 0.104 0.000 2.618 178 M HA 0.194 4.652 4.480 -0.036 0.000 0.281 178 M C -0.546 175.430 176.300 -0.540 0.000 1.267 178 M CA -0.682 54.446 55.300 -0.288 0.000 0.845 178 M CB 1.945 34.460 32.600 -0.141 0.000 1.732 178 M HN -0.296 nan 8.290 nan 0.000 0.461 179 N N 1.864 119.991 118.700 -0.955 0.000 2.971 179 N HA 0.231 4.949 4.740 -0.036 0.000 0.294 179 N C -0.855 174.518 175.510 -0.229 0.000 1.210 179 N CA -0.273 52.429 53.050 -0.581 0.000 1.157 179 N CB -0.266 37.886 38.487 -0.559 0.000 1.450 179 N HN 0.484 nan 8.380 nan 0.000 0.527 180 V N 0.161 120.009 119.914 -0.110 0.000 2.843 180 V HA 0.104 4.202 4.120 -0.036 0.000 0.305 180 V C 1.426 177.491 176.094 -0.049 0.000 1.065 180 V CA -0.252 62.015 62.300 -0.054 0.000 1.116 180 V CB 0.795 32.621 31.823 0.004 0.000 0.968 180 V HN 0.394 nan 8.190 nan 0.000 0.487 181 S N 1.723 117.377 115.700 -0.077 0.000 2.374 181 S HA -0.280 4.168 4.470 -0.036 0.000 0.227 181 S C 1.730 176.236 174.600 -0.157 0.000 1.037 181 S CA 2.025 60.169 58.200 -0.094 0.000 1.024 181 S CB -0.601 62.543 63.200 -0.093 0.000 0.861 181 S HN 1.026 nan 8.310 nan 0.000 0.456 182 Q N 0.197 119.847 119.800 -0.250 0.000 2.268 182 Q HA -0.170 4.148 4.340 -0.036 0.000 0.213 182 Q C 0.697 176.161 176.000 -0.894 0.000 0.995 182 Q CA 1.882 57.333 55.803 -0.587 0.000 0.901 182 Q CB -0.197 28.125 28.738 -0.694 0.000 0.921 182 Q HN 0.643 nan 8.270 nan 0.000 0.421 183 F N -3.326 116.615 119.950 -0.014 0.000 2.974 183 F HA 0.464 4.977 4.527 -0.024 0.000 0.357 183 F C 1.249 177.035 175.800 -0.023 0.000 1.114 183 F CA 0.014 58.006 58.000 -0.013 0.000 1.099 183 F CB -0.282 38.716 39.000 -0.004 0.000 1.205 183 F HN 0.042 nan 8.300 nan 0.000 0.535 184 A N 0.316 123.188 122.820 0.086 0.000 2.259 184 A HA 0.181 4.480 4.320 -0.036 0.000 0.212 184 A C 2.249 179.844 177.584 0.018 0.000 1.178 184 A CA 1.653 53.711 52.037 0.036 0.000 0.734 184 A CB -1.075 17.913 19.000 -0.019 0.000 0.774 184 A HN 0.371 nan 8.150 nan 0.000 0.481 185 G N -1.141 107.672 108.800 0.023 0.000 3.044 185 G HA2 0.157 4.095 3.960 -0.036 0.000 0.223 185 G HA3 0.157 4.095 3.960 -0.036 0.000 0.223 185 G C 0.774 175.690 174.900 0.026 0.000 1.123 185 G CA -0.522 44.584 45.100 0.010 0.000 0.765 185 G HN 0.399 nan 8.290 nan 0.000 0.546 186 R N 0.586 121.121 120.500 0.058 0.000 2.738 186 R HA 0.130 4.448 4.340 -0.036 0.000 0.268 186 R C -1.587 174.729 176.300 0.026 0.000 1.062 186 R CA -1.262 54.874 56.100 0.060 0.000 1.158 186 R CB 0.394 30.751 30.300 0.095 0.000 1.046 186 R HN -0.051 nan 8.270 nan 0.000 0.493 187 P HA -0.015 nan 4.420 nan 0.000 0.225 187 P C 0.203 177.504 177.300 0.001 0.000 1.148 187 P CA 1.400 64.510 63.100 0.017 0.000 0.779 187 P CB 0.357 32.082 31.700 0.043 0.000 0.780 188 I N -0.169 120.391 120.570 -0.017 0.000 2.533 188 I HA 0.317 4.465 4.170 -0.036 0.000 0.290 188 I C -0.430 175.624 176.117 -0.106 0.000 1.056 188 I CA -1.049 60.213 61.300 -0.063 0.000 1.057 188 I CB 2.297 40.246 38.000 -0.086 0.000 1.240 188 I HN -0.293 nan 8.210 nan 0.000 0.423 189 I N 4.575 125.076 120.570 -0.115 0.000 2.447 189 I HA 0.350 4.498 4.170 -0.036 0.000 0.287 189 I C -0.007 175.985 176.117 -0.208 0.000 1.023 189 I CA 0.014 61.245 61.300 -0.115 0.000 1.083 189 I CB 2.210 40.191 38.000 -0.031 0.000 1.245 189 I HN 0.444 nan 8.210 nan 0.000 0.434 190 T N 5.852 120.205 114.554 -0.336 0.000 2.823 190 T HA 0.497 4.825 4.350 -0.036 0.000 0.279 190 T C -0.352 173.939 174.700 -0.680 0.000 0.998 190 T CA -0.869 60.868 62.100 -0.604 0.000 0.994 190 T CB 1.121 69.392 68.868 -0.995 0.000 0.960 190 T HN 0.288 nan 8.240 nan 0.000 0.448 191 K N 2.528 122.507 120.400 -0.700 0.000 2.367 191 K HA 0.447 4.745 4.320 -0.036 0.000 0.263 191 K C -1.174 175.015 176.600 -0.684 0.000 1.000 191 K CA -0.472 55.376 56.287 -0.732 0.000 0.891 191 K CB 0.800 32.971 32.500 -0.547 0.000 1.117 191 K HN 0.387 nan 8.250 nan 0.000 0.443 192 F N 2.274 121.960 119.950 -0.439 0.000 2.410 192 F HA 0.287 4.793 4.527 -0.035 0.000 0.349 192 F C 0.592 176.182 175.800 -0.351 0.000 1.117 192 F CA -0.747 57.043 58.000 -0.350 0.000 1.104 192 F CB 1.086 39.912 39.000 -0.290 0.000 1.122 192 F HN 0.110 nan 8.300 nan 0.000 0.483 193 K N 3.436 123.718 120.400 -0.197 0.000 2.263 193 K HA 0.473 4.771 4.320 -0.036 0.000 0.282 193 K C -1.016 175.505 176.600 -0.131 0.000 1.089 193 K CA -0.443 55.520 56.287 -0.539 0.000 0.907 193 K CB 1.260 33.065 32.500 -1.159 0.000 1.148 193 K HN 0.333 nan 8.250 nan 0.000 0.470 194 V N 2.853 122.856 119.914 0.149 0.000 2.394 194 V HA 0.331 4.430 4.120 -0.036 0.000 0.282 194 V C 0.296 176.619 176.094 0.382 0.000 1.031 194 V CA -0.937 61.497 62.300 0.223 0.000 0.881 194 V CB 1.309 33.219 31.823 0.145 0.000 0.982 194 V HN 0.840 nan 8.190 nan 0.000 0.451 195 A N 4.442 127.437 122.820 0.292 0.000 2.351 195 A HA 0.423 4.722 4.320 -0.036 0.000 0.257 195 A C 0.386 178.034 177.584 0.107 0.000 1.087 195 A CA -0.396 51.750 52.037 0.181 0.000 0.798 195 A CB 0.220 19.307 19.000 0.145 0.000 1.033 195 A HN 0.886 nan 8.150 nan 0.000 0.488 196 K N 0.662 121.092 120.400 0.049 0.000 2.511 196 K HA 0.228 4.526 4.320 -0.036 0.000 0.280 196 K C 1.139 177.787 176.600 0.079 0.000 1.008 196 K CA 1.263 57.593 56.287 0.071 0.000 1.050 196 K CB -0.214 32.309 32.500 0.037 0.000 0.889 196 K HN 1.729 nan 8.250 nan 0.000 0.484 197 G N 2.194 111.053 108.800 0.100 0.000 2.176 197 G HA2 -0.257 3.681 3.960 -0.036 0.000 0.253 197 G HA3 -0.257 3.681 3.960 -0.036 0.000 0.253 197 G C -0.043 174.906 174.900 0.082 0.000 0.979 197 G CA 0.308 45.459 45.100 0.084 0.000 0.641 197 G HN 0.652 nan 8.290 nan 0.000 0.530 198 S N 0.470 116.226 115.700 0.093 0.000 2.593 198 S HA 0.440 4.888 4.470 -0.036 0.000 0.269 198 S C 0.560 175.211 174.600 0.085 0.000 1.334 198 S CA -0.196 58.047 58.200 0.073 0.000 1.015 198 S CB 0.966 64.210 63.200 0.073 0.000 0.912 198 S HN 0.433 nan 8.310 nan 0.000 0.541 199 K N 1.609 122.033 120.400 0.041 0.000 2.349 199 K HA 0.515 4.813 4.320 -0.036 0.000 0.288 199 K C -0.444 176.221 176.600 0.109 0.000 1.058 199 K CA -0.037 56.296 56.287 0.077 0.000 0.953 199 K CB 0.578 33.036 32.500 -0.069 0.000 0.997 199 K HN 0.633 nan 8.250 nan 0.000 0.477 200 A N 2.089 125.071 122.820 0.269 0.000 2.560 200 A HA 0.583 4.882 4.320 -0.036 0.000 0.300 200 A C -0.848 176.923 177.584 0.311 0.000 1.062 200 A CA -0.635 51.592 52.037 0.318 0.000 0.767 200 A CB 1.477 20.630 19.000 0.254 0.000 1.288 200 A HN 0.706 nan 8.150 nan 0.000 0.396 201 G N 0.150 109.139 108.800 0.315 0.000 2.542 201 G HA2 0.547 4.485 3.960 -0.036 0.000 0.311 201 G HA3 0.547 4.485 3.960 -0.036 0.000 0.311 201 G C -1.404 173.725 174.900 0.382 0.000 1.298 201 G CA -0.559 44.668 45.100 0.211 0.000 0.973 201 G HN 1.001 nan 8.290 nan 0.000 0.487 202 Y N 3.629 124.182 120.300 0.423 0.000 2.504 202 Y HA 0.379 4.905 4.550 -0.040 0.000 0.351 202 Y C 1.361 177.413 175.900 0.252 0.000 0.988 202 Y CA -0.971 57.301 58.100 0.287 0.000 1.239 202 Y CB 0.788 39.370 38.460 0.202 0.000 1.128 202 Y HN 0.491 nan 8.280 nan 0.000 0.525 203 I N 0.472 120.970 120.570 -0.120 0.000 3.976 203 I HA 0.232 4.380 4.170 -0.036 0.000 0.337 203 I C 0.414 176.341 176.117 -0.316 0.000 1.359 203 I CA -0.013 61.209 61.300 -0.131 0.000 1.098 203 I CB 0.282 38.261 38.000 -0.035 0.000 1.027 203 I HN 0.357 nan 8.210 nan 0.000 0.394 204 D N 3.293 123.331 120.400 -0.603 0.000 2.123 204 D HA -0.110 4.508 4.640 -0.036 0.000 0.196 204 D C -0.686 175.386 176.300 -0.380 0.000 0.992 204 D CA 1.602 55.312 54.000 -0.483 0.000 0.833 204 D CB -1.310 39.120 40.800 -0.616 0.000 0.954 204 D HN 0.381 nan 8.370 nan 0.000 0.455 205 P HA -0.007 nan 4.420 nan 0.000 0.230 205 P C 0.899 177.932 177.300 -0.445 0.000 1.158 205 P CA 0.816 63.590 63.100 -0.543 0.000 0.769 205 P CB 0.117 31.172 31.700 -1.076 0.000 0.807 206 I N -3.060 117.302 120.570 -0.346 0.000 2.927 206 I HA 0.043 4.192 4.170 -0.036 0.000 0.268 206 I C 0.882 176.924 176.117 -0.124 0.000 1.153 206 I CA 0.540 61.744 61.300 -0.161 0.000 1.459 206 I CB 0.230 38.197 38.000 -0.055 0.000 1.149 206 I HN -0.168 nan 8.210 nan 0.000 0.443 207 S N -0.235 115.379 115.700 -0.145 0.000 2.572 207 S HA 0.606 5.054 4.470 -0.036 0.000 0.274 207 S C 0.320 174.800 174.600 -0.200 0.000 1.150 207 S CA -0.401 57.712 58.200 -0.146 0.000 0.944 207 S CB 1.749 64.934 63.200 -0.025 0.000 1.071 207 S HN 0.168 nan 8.310 nan 0.000 0.479 208 A N 3.590 126.201 122.820 -0.348 0.000 2.209 208 A HA 0.215 4.514 4.320 -0.036 0.000 0.212 208 A C 0.790 178.210 177.584 -0.274 0.000 1.158 208 A CA 0.786 52.620 52.037 -0.339 0.000 0.742 208 A CB -0.585 18.167 19.000 -0.413 0.000 0.790 208 A HN 0.738 nan 8.150 nan 0.000 0.472 209 F N -0.042 119.882 119.950 -0.044 0.000 2.743 209 F HA 0.366 4.869 4.527 -0.039 0.000 0.297 209 F C 1.649 177.433 175.800 -0.027 0.000 1.131 209 F CA -0.425 57.553 58.000 -0.036 0.000 1.426 209 F CB -0.635 38.339 39.000 -0.043 0.000 1.116 209 F HN 0.182 nan 8.300 nan 0.000 0.583 210 A N 0.439 123.322 122.820 0.105 0.000 2.386 210 A HA 0.512 4.810 4.320 -0.036 0.000 0.246 210 A C 1.101 178.724 177.584 0.065 0.000 1.089 210 A CA 0.189 52.264 52.037 0.064 0.000 0.790 210 A CB -0.460 18.532 19.000 -0.012 0.000 1.042 210 A HN 0.301 nan 8.150 nan 0.000 0.497 211 G N -0.847 108.011 108.800 0.098 0.000 2.616 211 G HA2 0.433 4.371 3.960 -0.036 0.000 0.268 211 G HA3 0.433 4.371 3.960 -0.036 0.000 0.268 211 G C 0.107 175.049 174.900 0.070 0.000 1.213 211 G CA -0.379 44.804 45.100 0.137 0.000 0.926 211 G HN 0.946 nan 8.290 nan 0.000 0.523 212 Q N -0.434 119.411 119.800 0.075 0.000 2.274 212 Q HA 0.160 4.478 4.340 -0.036 0.000 0.280 212 Q C 0.528 176.575 176.000 0.079 0.000 1.047 212 Q CA -0.119 55.712 55.803 0.046 0.000 0.907 212 Q CB -0.061 28.695 28.738 0.030 0.000 1.171 212 Q HN 0.477 nan 8.270 nan 0.000 0.381 213 L N 2.747 124.019 121.223 0.081 0.000 3.742 213 L HA -0.271 4.048 4.340 -0.036 0.000 0.431 213 L C 0.189 177.176 176.870 0.195 0.000 1.220 213 L CA 0.524 55.492 54.840 0.213 0.000 0.863 213 L CB -1.583 40.602 42.059 0.208 0.000 1.751 213 L HN 0.749 nan 8.230 nan 0.000 0.922 214 E N 1.183 121.408 120.200 0.042 0.000 2.360 214 E HA 0.307 4.635 4.350 -0.036 0.000 0.269 214 E C 0.009 176.688 176.600 0.132 0.000 1.022 214 E CA -0.326 56.126 56.400 0.087 0.000 0.887 214 E CB 0.613 30.340 29.700 0.046 0.000 0.990 214 E HN 0.145 nan 8.360 nan 0.000 0.426 215 M N 5.151 124.885 119.600 0.224 0.000 2.142 215 M HA 0.266 4.724 4.480 -0.036 0.000 0.299 215 M C -1.008 175.431 176.300 0.232 0.000 0.960 215 M CA -0.973 54.498 55.300 0.286 0.000 0.920 215 M CB 1.122 33.934 32.600 0.352 0.000 1.541 215 M HN 0.507 nan 8.290 nan 0.000 0.429 216 L N 4.718 126.088 121.223 0.245 0.000 2.334 216 L HA 0.650 4.968 4.340 -0.036 0.000 0.277 216 L C -1.254 175.829 176.870 0.355 0.000 1.075 216 L CA -0.126 54.877 54.840 0.273 0.000 0.804 216 L CB 0.900 43.111 42.059 0.252 0.000 1.174 216 L HN 0.647 nan 8.230 nan 0.000 0.438 217 L N 6.255 127.595 121.223 0.196 0.000 2.334 217 L HA 0.610 4.928 4.340 -0.036 0.000 0.273 217 L C -2.087 174.625 176.870 -0.263 0.000 1.013 217 L CA -2.040 52.765 54.840 -0.058 0.000 0.816 217 L CB 1.840 43.807 42.059 -0.153 0.000 1.278 217 L HN 0.526 nan 8.230 nan 0.000 0.431 218 P HA 0.010 nan 4.420 nan 0.000 0.270 218 P C -1.034 176.040 177.300 -0.377 0.000 1.227 218 P CA -0.283 62.300 63.100 -0.862 0.000 0.788 218 P CB 0.470 31.576 31.700 -0.990 0.000 0.926 219 R N 0.320 120.530 120.500 -0.483 0.000 2.577 219 R HA 0.202 4.520 4.340 -0.036 0.000 0.269 219 R C 0.081 176.280 176.300 -0.168 0.000 1.084 219 R CA -0.480 55.325 56.100 -0.492 0.000 1.163 219 R CB -0.415 29.365 30.300 -0.867 0.000 1.100 219 R HN 0.574 nan 8.270 nan 0.000 0.547 220 H N -1.182 117.760 119.070 -0.214 0.000 2.862 220 H HA -0.150 4.384 4.556 -0.036 0.000 0.290 220 H C -1.232 173.989 175.328 -0.179 0.000 1.211 220 H CA 0.893 56.834 56.048 -0.177 0.000 1.140 220 H CB -1.310 28.391 29.762 -0.100 0.000 1.341 220 H HN 0.650 nan 8.280 nan 0.000 0.392 221 S N 0.229 115.799 115.700 -0.216 0.000 2.586 221 S HA 0.488 4.936 4.470 -0.036 0.000 0.274 221 S C 0.357 174.836 174.600 -0.202 0.000 1.281 221 S CA -0.049 58.045 58.200 -0.176 0.000 1.035 221 S CB 1.665 64.779 63.200 -0.143 0.000 0.962 221 S HN 0.391 nan 8.310 nan 0.000 0.512 222 T N 3.400 117.860 114.554 -0.157 0.000 2.797 222 T HA 0.580 4.908 4.350 -0.036 0.000 0.279 222 T C -1.074 173.616 174.700 -0.016 0.000 0.991 222 T CA -0.427 61.562 62.100 -0.184 0.000 0.979 222 T CB 0.422 69.185 68.868 -0.176 0.000 0.943 222 T HN 0.557 nan 8.240 nan 0.000 0.444 223 Y N 0.147 120.423 120.300 -0.039 0.000 2.545 223 Y HA 0.725 5.255 4.550 -0.034 0.000 0.348 223 Y C -0.571 175.381 175.900 0.087 0.000 1.002 223 Y CA -1.554 56.568 58.100 0.037 0.000 1.039 223 Y CB 0.946 39.456 38.460 0.083 0.000 1.271 223 Y HN 0.673 nan 8.280 nan 0.000 0.467 224 H N 3.091 122.282 119.070 0.201 0.000 2.519 224 H HA 0.469 5.003 4.556 -0.036 0.000 0.316 224 H C -0.746 174.683 175.328 0.169 0.000 1.065 224 H CA -0.718 55.400 56.048 0.118 0.000 1.264 224 H CB 0.700 30.500 29.762 0.064 0.000 1.413 224 H HN 0.760 nan 8.280 nan 0.000 0.465 225 I N 5.706 126.178 120.570 -0.163 0.000 2.421 225 I HA -0.040 4.108 4.170 -0.036 0.000 0.291 225 I C 0.261 176.316 176.117 -0.103 0.000 1.089 225 I CA 0.210 61.482 61.300 -0.047 0.000 1.354 225 I CB 0.989 38.987 38.000 -0.003 0.000 1.413 225 I HN 0.807 nan 8.210 nan 0.000 0.513 226 D N 3.926 124.342 120.400 0.028 0.000 2.262 226 D HA 0.046 4.664 4.640 -0.036 0.000 0.212 226 D C 0.487 176.805 176.300 0.029 0.000 0.964 226 D CA 1.022 55.066 54.000 0.074 0.000 0.875 226 D CB 0.841 41.690 40.800 0.082 0.000 0.996 226 D HN 0.535 nan 8.370 nan 0.000 0.497 227 D N -0.545 119.857 120.400 0.004 0.000 2.609 227 D HA 0.362 4.980 4.640 -0.036 0.000 0.239 227 D C -1.301 175.009 176.300 0.017 0.000 1.229 227 D CA -0.357 53.650 54.000 0.011 0.000 0.808 227 D CB 2.417 43.222 40.800 0.009 0.000 1.448 227 D HN -0.204 nan 8.370 nan 0.000 0.433 228 M N 2.404 122.038 119.600 0.057 0.000 2.322 228 M HA 0.398 4.856 4.480 -0.036 0.000 0.286 228 M C -0.727 175.738 176.300 0.275 0.000 1.111 228 M CA -0.711 54.668 55.300 0.132 0.000 0.941 228 M CB 3.192 35.852 32.600 0.101 0.000 1.671 228 M HN 0.346 nan 8.290 nan 0.000 0.470 229 R N 3.204 123.873 120.500 0.280 0.000 2.629 229 R HA 0.649 4.967 4.340 -0.036 0.000 0.266 229 R C -2.259 173.994 176.300 -0.079 0.000 1.051 229 R CA -0.869 55.363 56.100 0.220 0.000 0.895 229 R CB 1.474 31.831 30.300 0.095 0.000 1.246 229 R HN 0.750 nan 8.270 nan 0.000 0.459 230 L N 2.770 123.792 121.223 -0.334 0.000 2.397 230 L HA 0.232 4.550 4.340 -0.036 0.000 0.271 230 L C 0.957 177.714 176.870 -0.189 0.000 1.148 230 L CA -0.439 54.147 54.840 -0.423 0.000 0.825 230 L CB 1.430 43.176 42.059 -0.522 0.000 1.117 230 L HN 0.909 nan 8.230 nan 0.000 0.456 231 S N 0.527 116.135 115.700 -0.153 0.000 2.596 231 S HA 0.037 4.485 4.470 -0.036 0.000 0.260 231 S C 1.280 175.836 174.600 -0.074 0.000 1.336 231 S CA -0.210 57.937 58.200 -0.087 0.000 0.993 231 S CB 1.222 64.380 63.200 -0.069 0.000 0.923 231 S HN 0.761 nan 8.310 nan 0.000 0.567 232 S N 0.950 116.621 115.700 -0.049 0.000 2.353 232 S HA -0.231 4.217 4.470 -0.036 0.000 0.222 232 S C 1.265 175.842 174.600 -0.039 0.000 1.035 232 S CA 1.358 59.535 58.200 -0.038 0.000 1.025 232 S CB -1.222 61.963 63.200 -0.026 0.000 0.902 232 S HN 0.936 nan 8.310 nan 0.000 0.440 233 D N 0.995 121.372 120.400 -0.038 0.000 2.363 233 D HA 0.188 4.806 4.640 -0.036 0.000 0.226 233 D C 1.482 177.757 176.300 -0.042 0.000 1.020 233 D CA 0.707 54.687 54.000 -0.033 0.000 0.892 233 D CB -1.074 39.710 40.800 -0.028 0.000 0.900 233 D HN 0.702 nan 8.370 nan 0.000 0.531 234 G N 0.785 109.548 108.800 -0.061 0.000 2.196 234 G HA2 -0.423 3.515 3.960 -0.036 0.000 0.268 234 G HA3 -0.423 3.515 3.960 -0.036 0.000 0.268 234 G C 0.995 175.849 174.900 -0.076 0.000 0.975 234 G CA 0.687 45.738 45.100 -0.082 0.000 0.648 234 G HN 0.504 nan 8.290 nan 0.000 0.538 235 K N -0.021 120.345 120.400 -0.056 0.000 2.444 235 K HA 0.146 4.444 4.320 -0.036 0.000 0.193 235 K C 1.038 177.612 176.600 -0.044 0.000 1.024 235 K CA 0.675 56.939 56.287 -0.039 0.000 1.077 235 K CB 0.131 32.616 32.500 -0.024 0.000 0.833 235 K HN 0.693 nan 8.250 nan 0.000 0.517 236 Q N 0.154 119.911 119.800 -0.073 0.000 2.501 236 Q HA 0.479 4.797 4.340 -0.036 0.000 0.288 236 Q C -0.930 174.996 176.000 -0.124 0.000 1.051 236 Q CA -0.831 54.929 55.803 -0.071 0.000 0.788 236 Q CB 2.137 30.845 28.738 -0.049 0.000 1.469 236 Q HN -0.022 nan 8.270 nan 0.000 0.416 237 I N 1.816 122.333 120.570 -0.087 0.000 2.406 237 I HA 0.374 4.522 4.170 -0.036 0.000 0.290 237 I C -0.746 175.348 176.117 -0.039 0.000 0.999 237 I CA -1.054 60.198 61.300 -0.079 0.000 1.124 237 I CB 1.436 39.466 38.000 0.050 0.000 1.289 237 I HN 0.415 nan 8.210 nan 0.000 0.441 238 I N 7.360 127.913 120.570 -0.027 0.000 2.328 238 I HA 0.414 4.562 4.170 -0.036 0.000 0.287 238 I C 0.043 176.140 176.117 -0.034 0.000 1.012 238 I CA -0.335 60.943 61.300 -0.038 0.000 1.195 238 I CB 0.903 38.885 38.000 -0.031 0.000 1.350 238 I HN 0.394 nan 8.210 nan 0.000 0.464 239 I N 5.476 125.984 120.570 -0.105 0.000 2.359 239 I HA 0.328 4.476 4.170 -0.036 0.000 0.294 239 I C 0.175 176.160 176.117 -0.221 0.000 0.987 239 I CA -0.273 60.948 61.300 -0.131 0.000 1.225 239 I CB 1.865 39.766 38.000 -0.166 0.000 1.366 239 I HN 0.447 nan 8.210 nan 0.000 0.466 240 T N 5.472 119.929 114.554 -0.162 0.000 2.786 240 T HA 0.705 5.033 4.350 -0.036 0.000 0.283 240 T C -0.359 174.255 174.700 -0.143 0.000 0.992 240 T CA -0.509 61.474 62.100 -0.194 0.000 0.954 240 T CB 1.437 70.228 68.868 -0.128 0.000 0.934 240 T HN 0.709 nan 8.240 nan 0.000 0.440 241 A N 2.681 125.393 122.820 -0.180 0.000 2.469 241 A HA 0.845 5.143 4.320 -0.036 0.000 0.299 241 A C -0.219 177.388 177.584 0.038 0.000 1.098 241 A CA -0.840 51.195 52.037 -0.003 0.000 0.737 241 A CB 1.471 20.521 19.000 0.084 0.000 1.312 241 A HN 0.600 nan 8.150 nan 0.000 0.414 242 T N 2.148 116.780 114.554 0.130 0.000 2.758 242 T HA 0.446 4.774 4.350 -0.036 0.000 0.285 242 T C -0.028 174.770 174.700 0.165 0.000 0.981 242 T CA -0.153 61.995 62.100 0.079 0.000 0.965 242 T CB 0.611 69.519 68.868 0.068 0.000 0.927 242 T HN 0.620 nan 8.240 nan 0.000 0.448 243 M N 3.755 123.420 119.600 0.108 0.000 2.238 243 M HA 0.372 4.830 4.480 -0.036 0.000 0.347 243 M C 0.427 176.773 176.300 0.077 0.000 1.173 243 M CA 0.230 55.577 55.300 0.078 0.000 1.147 243 M CB 0.268 32.846 32.600 -0.037 0.000 1.547 243 M HN 0.657 nan 8.290 nan 0.000 0.455 244 M N 2.120 121.756 119.600 0.060 0.000 2.249 244 M HA 0.458 4.916 4.480 -0.036 0.000 0.318 244 M C 0.548 176.855 176.300 0.012 0.000 0.930 244 M CA 0.163 55.488 55.300 0.041 0.000 1.080 244 M CB 0.822 33.447 32.600 0.041 0.000 1.797 244 M HN 0.848 nan 8.290 nan 0.000 0.619 245 G N 0.645 109.438 108.800 -0.012 0.000 2.355 245 G HA2 -0.105 3.833 3.960 -0.036 0.000 0.619 245 G HA3 -0.105 3.833 3.960 -0.036 0.000 0.619 245 G C 0.026 174.903 174.900 -0.039 0.000 1.337 245 G CA -0.183 44.903 45.100 -0.023 0.000 0.993 245 G HN 0.166 nan 8.290 nan 0.000 0.599 246 T N -2.631 111.910 114.554 -0.023 0.000 3.086 246 T HA 0.576 4.904 4.350 -0.036 0.000 0.250 246 T C 1.202 175.978 174.700 0.127 0.000 1.074 246 T CA 1.436 63.549 62.100 0.022 0.000 0.988 246 T CB 0.657 69.526 68.868 0.002 0.000 0.988 246 T HN 2.088 nan 8.240 nan 0.000 0.530 247 A N 1.744 124.602 122.820 0.063 0.000 3.105 247 A HA 0.587 4.885 4.320 -0.036 0.000 0.297 247 A C -0.051 177.558 177.584 0.041 0.000 0.977 247 A CA -0.684 51.396 52.037 0.072 0.000 1.020 247 A CB -0.184 18.839 19.000 0.038 0.000 1.098 247 A HN 0.400 nan 8.150 nan 0.000 0.497 248 I N 0.971 121.555 120.570 0.022 0.000 2.474 248 I HA 0.133 4.281 4.170 -0.036 0.000 0.287 248 I C 0.791 176.912 176.117 0.008 0.000 1.048 248 I CA 0.004 61.304 61.300 -0.001 0.000 1.383 248 I CB 0.104 38.084 38.000 -0.033 0.000 1.412 248 I HN 0.617 nan 8.210 nan 0.000 0.531 249 N N 4.583 123.288 118.700 0.007 0.000 2.681 249 N HA -0.116 4.603 4.740 -0.036 0.000 0.259 249 N C -2.303 173.220 175.510 0.022 0.000 1.066 249 N CA 0.037 53.093 53.050 0.010 0.000 0.717 249 N CB -0.650 37.839 38.487 0.003 0.000 0.885 249 N HN 0.484 nan 8.380 nan 0.000 0.547 250 P HA 0.193 nan 4.420 nan 0.000 0.277 250 P C 0.063 177.373 177.300 0.017 0.000 1.240 250 P CA -0.187 62.928 63.100 0.024 0.000 0.798 250 P CB 0.949 32.660 31.700 0.019 0.000 0.979 251 K N 0.000 120.409 120.400 0.015 0.000 2.780 251 K HA 0.000 4.298 4.320 -0.036 0.000 0.191 251 K CA 0.000 56.293 56.287 0.010 0.000 0.838 251 K CB 0.000 32.505 32.500 0.009 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543