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 3l23_1_A DATA FIRST_RESID 43 DATA SEQUENCE GKEIGLQIYS LSQELYKGDV AANLRKVKDX GYSKLELAGY GKGAIGGVPX DATA SEQUENCE XDFKKXAEDA GLKIISSHVN PVDTSISDPF KAXIFKYSKE VTPKIXEYWK DATA SEQUENCE ATAADHAKLG CKYLIQPXXP TITTHDEAKL VCDIFNQASD VIKAEGIATG DATA SEQUENCE FGYHNHNXEF NRVATKEQQX XXXXXXXXXF XKVGDQIYDL XLKDTDPSKV DATA SEQUENCE YFEXDVYWTV XGQNDPVEYX QKHPDRIKVL HIKDRAVFGQ SGXXNFEXIF DATA SEQUENCE KQXYANGIKD YFVELEQXPD GRTQFAGVKD CADYLIKAPF VK 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 43 G HA2 0.000 nan 3.960 nan 0.000 0.244 43 G HA3 0.000 3.855 3.960 -0.175 0.000 0.244 43 G C 0.000 174.887 174.900 -0.022 0.000 0.946 43 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 44 K N 0.943 121.326 120.400 -0.028 0.000 2.326 44 K HA 0.267 4.482 4.320 -0.175 0.000 0.275 44 K C -0.053 176.547 176.600 0.000 0.000 1.018 44 K CA -0.205 56.080 56.287 -0.004 0.000 0.962 44 K CB 1.402 33.899 32.500 -0.006 0.000 0.953 44 K HN 0.242 nan 8.250 nan 0.000 0.475 45 E N 3.061 123.275 120.200 0.023 0.000 2.223 45 E HA 0.181 4.426 4.350 -0.175 0.000 0.282 45 E C -0.365 176.209 176.600 -0.044 0.000 1.046 45 E CA -0.027 56.371 56.400 -0.003 0.000 0.857 45 E CB 0.670 30.371 29.700 0.002 0.000 1.055 45 E HN 0.361 nan 8.360 nan 0.000 0.409 46 I N 1.615 122.145 120.570 -0.066 0.000 2.499 46 I HA 0.327 4.392 4.170 -0.175 0.000 0.288 46 I C 0.511 176.631 176.117 0.005 0.000 1.048 46 I CA -0.906 60.341 61.300 -0.087 0.000 1.062 46 I CB 2.156 40.132 38.000 -0.041 0.000 1.238 46 I HN 0.386 nan 8.210 nan 0.000 0.426 47 G N 5.136 113.827 108.800 -0.181 0.000 2.412 47 G HA2 0.661 4.516 3.960 -0.175 0.000 0.318 47 G HA3 0.661 4.516 3.960 -0.175 0.000 0.318 47 G C -1.452 173.648 174.900 0.333 0.000 1.146 47 G CA -0.364 44.766 45.100 0.050 0.000 0.882 47 G HN 0.383 nan 8.290 nan 0.000 0.501 48 L N 0.233 121.645 121.223 0.315 0.000 2.410 48 L HA 0.516 4.751 4.340 -0.175 0.000 0.270 48 L C -0.414 176.457 176.870 0.002 0.000 0.983 48 L CA -0.988 53.851 54.840 -0.002 0.000 0.822 48 L CB 2.273 44.016 42.059 -0.526 0.000 1.285 48 L HN 0.506 nan 8.230 nan 0.000 0.409 49 Q N 4.293 124.040 119.800 -0.088 0.000 2.323 49 Q HA 0.273 4.508 4.340 -0.175 0.000 0.257 49 Q C 0.794 176.702 176.000 -0.153 0.000 1.022 49 Q CA 0.205 55.875 55.803 -0.222 0.000 0.919 49 Q CB 0.567 29.097 28.738 -0.347 0.000 1.220 49 Q HN 0.705 nan 8.270 nan 0.000 0.427 50 I N 1.535 122.035 120.570 -0.118 0.000 2.756 50 I HA -0.142 3.922 4.170 -0.175 0.000 0.262 50 I C 1.127 177.242 176.117 -0.003 0.000 1.225 50 I CA 0.852 62.106 61.300 -0.076 0.000 1.472 50 I CB -0.384 37.619 38.000 0.004 0.000 1.094 50 I HN 0.625 nan 8.210 nan 0.000 0.454 51 Y N 2.617 122.861 120.300 -0.094 0.000 2.384 51 Y HA -0.210 4.233 4.550 -0.178 0.000 0.289 51 Y C 2.589 178.458 175.900 -0.052 0.000 1.152 51 Y CA 1.399 59.476 58.100 -0.038 0.000 1.258 51 Y CB -0.349 38.098 38.460 -0.021 0.000 0.979 51 Y HN 0.246 nan 8.280 nan 0.000 0.549 52 S N 0.109 115.782 115.700 -0.045 0.000 2.402 52 S HA -0.206 4.159 4.470 -0.175 0.000 0.233 52 S C 1.814 176.279 174.600 -0.225 0.000 1.030 52 S CA 1.658 59.775 58.200 -0.137 0.000 1.003 52 S CB -0.417 62.682 63.200 -0.168 0.000 0.813 52 S HN 0.496 nan 8.310 nan 0.000 0.477 53 L N 0.582 121.649 121.223 -0.261 0.000 2.509 53 L HA 0.139 4.374 4.340 -0.175 0.000 0.222 53 L C 1.384 178.157 176.870 -0.162 0.000 1.123 53 L CA 0.039 54.697 54.840 -0.305 0.000 0.856 53 L CB -0.462 41.325 42.059 -0.452 0.000 0.985 53 L HN 0.320 nan 8.230 nan 0.000 0.456 54 S N -0.071 115.520 115.700 -0.182 0.000 3.469 54 S HA -0.337 4.028 4.470 -0.175 0.000 0.628 54 S C 1.228 175.857 174.600 0.048 0.000 2.687 54 S CA 1.541 59.647 58.200 -0.155 0.000 3.829 54 S CB -0.593 62.502 63.200 -0.176 0.000 0.258 54 S HN 0.452 nan 8.310 nan 0.000 1.222 55 Q N 0.837 120.682 119.800 0.075 0.000 2.482 55 Q HA 0.095 4.330 4.340 -0.175 0.000 0.209 55 Q C 1.932 178.044 176.000 0.186 0.000 0.961 55 Q CA 1.205 57.120 55.803 0.187 0.000 0.945 55 Q CB -0.368 28.440 28.738 0.116 0.000 1.012 55 Q HN 0.723 nan 8.270 nan 0.000 0.515 56 E N 0.388 120.672 120.200 0.141 0.000 2.153 56 E HA -0.179 4.066 4.350 -0.175 0.000 0.194 56 E C 1.754 178.511 176.600 0.261 0.000 0.988 56 E CA 0.520 57.045 56.400 0.208 0.000 0.811 56 E CB -0.072 29.813 29.700 0.309 0.000 0.746 56 E HN 0.121 nan 8.360 nan 0.000 0.466 57 L N -0.005 121.307 121.223 0.148 0.000 2.131 57 L HA -0.184 4.050 4.340 -0.175 0.000 0.210 57 L C 1.324 178.052 176.870 -0.237 0.000 1.092 57 L CA 1.752 56.558 54.840 -0.057 0.000 0.759 57 L CB -0.201 41.653 42.059 -0.341 0.000 0.903 57 L HN 0.122 nan 8.230 nan 0.000 0.435 58 Y N -1.666 118.711 120.300 0.128 0.000 2.458 58 Y HA 0.182 4.626 4.550 -0.176 0.000 0.256 58 Y C 0.985 176.925 175.900 0.067 0.000 1.159 58 Y CA -0.100 58.060 58.100 0.100 0.000 1.261 58 Y CB -0.170 38.342 38.460 0.088 0.000 1.119 58 Y HN -0.092 nan 8.280 nan 0.000 0.524 59 K N 0.852 121.345 120.400 0.155 0.000 2.258 59 K HA 0.579 4.794 4.320 -0.175 0.000 0.284 59 K C 0.746 177.371 176.600 0.041 0.000 1.051 59 K CA 0.346 56.688 56.287 0.092 0.000 0.923 59 K CB 0.149 32.692 32.500 0.073 0.000 1.046 59 K HN 0.701 nan 8.250 nan 0.000 0.474 60 G N 2.770 111.590 108.800 0.033 0.000 2.596 60 G HA2 -0.255 3.600 3.960 -0.175 0.000 0.258 60 G HA3 -0.255 3.600 3.960 -0.175 0.000 0.258 60 G C -0.617 174.289 174.900 0.009 0.000 1.207 60 G CA 0.289 45.393 45.100 0.006 0.000 0.954 60 G HN 0.873 nan 8.290 nan 0.000 0.551 61 D N 0.997 121.388 120.400 -0.015 0.000 2.454 61 D HA 0.545 5.079 4.640 -0.175 0.000 0.225 61 D C 1.703 177.988 176.300 -0.026 0.000 1.081 61 D CA 0.197 54.187 54.000 -0.017 0.000 0.864 61 D CB 1.114 41.895 40.800 -0.031 0.000 1.040 61 D HN 0.343 nan 8.370 nan 0.000 0.517 62 V N 3.932 123.841 119.914 -0.007 0.000 2.392 62 V HA -0.237 3.778 4.120 -0.175 0.000 0.249 62 V C 2.509 178.558 176.094 -0.076 0.000 1.059 62 V CA 2.116 64.396 62.300 -0.035 0.000 1.051 62 V CB -0.822 31.008 31.823 0.012 0.000 0.658 62 V HN 0.660 nan 8.190 nan 0.000 0.455 63 A N 0.191 122.973 122.820 -0.063 0.000 1.877 63 A HA -0.133 4.082 4.320 -0.175 0.000 0.216 63 A C 2.444 179.989 177.584 -0.065 0.000 1.186 63 A CA 2.197 54.188 52.037 -0.076 0.000 0.620 63 A CB -0.827 18.140 19.000 -0.054 0.000 0.822 63 A HN 0.584 nan 8.150 nan 0.000 0.443 64 A N 0.192 122.979 122.820 -0.056 0.000 1.933 64 A HA -0.181 4.033 4.320 -0.175 0.000 0.218 64 A C 1.873 179.417 177.584 -0.067 0.000 1.175 64 A CA 1.763 53.764 52.037 -0.059 0.000 0.628 64 A CB -0.622 18.339 19.000 -0.065 0.000 0.814 64 A HN 0.554 nan 8.150 nan 0.000 0.444 65 N N 0.231 118.889 118.700 -0.070 0.000 2.166 65 N HA -0.093 4.542 4.740 -0.175 0.000 0.186 65 N C 1.574 177.125 175.510 0.069 0.000 1.019 65 N CA 1.283 54.314 53.050 -0.031 0.000 0.856 65 N CB -0.512 37.982 38.487 0.011 0.000 0.993 65 N HN 0.509 nan 8.380 nan 0.000 0.426 66 L N 0.726 121.938 121.223 -0.018 0.000 2.093 66 L HA -0.031 4.204 4.340 -0.175 0.000 0.208 66 L C 2.410 179.281 176.870 0.001 0.000 1.085 66 L CA 0.850 55.667 54.840 -0.039 0.000 0.755 66 L CB -0.182 41.783 42.059 -0.157 0.000 0.904 66 L HN 0.095 nan 8.230 nan 0.000 0.435 67 R N 0.129 120.622 120.500 -0.011 0.000 2.105 67 R HA -0.225 4.009 4.340 -0.175 0.000 0.239 67 R C 2.284 178.606 176.300 0.037 0.000 1.135 67 R CA 1.496 57.598 56.100 0.004 0.000 0.967 67 R CB -0.294 29.996 30.300 -0.016 0.000 0.861 67 R HN 0.276 nan 8.270 nan 0.000 0.442 68 K N 0.799 121.229 120.400 0.050 0.000 2.097 68 K HA -0.111 4.104 4.320 -0.175 0.000 0.206 68 K C 1.945 178.671 176.600 0.210 0.000 1.049 68 K CA 1.088 57.434 56.287 0.098 0.000 0.933 68 K CB 0.072 32.581 32.500 0.015 0.000 0.717 68 K HN -0.036 nan 8.250 nan 0.000 0.442 69 V N 1.522 121.576 119.914 0.233 0.000 2.287 69 V HA -0.273 3.742 4.120 -0.175 0.000 0.248 69 V C 2.354 178.589 176.094 0.234 0.000 1.053 69 V CA 2.134 64.561 62.300 0.211 0.000 1.027 69 V CB -0.502 31.368 31.823 0.079 0.000 0.646 69 V HN 0.369 nan 8.190 nan 0.000 0.447 70 K N 0.468 120.953 120.400 0.141 0.000 2.032 70 K HA -0.130 4.085 4.320 -0.175 0.000 0.209 70 K C 0.855 177.507 176.600 0.087 0.000 1.048 70 K CA 1.307 57.658 56.287 0.107 0.000 0.927 70 K CB -0.518 32.017 32.500 0.057 0.000 0.712 70 K HN 0.503 nan 8.250 nan 0.000 0.441 74 Y N 1.600 121.912 120.300 0.020 0.000 2.320 74 Y HA 0.467 4.910 4.550 -0.178 0.000 0.324 74 Y C 1.543 177.455 175.900 0.019 0.000 1.190 74 Y CA 0.353 58.465 58.100 0.021 0.000 1.215 74 Y CB 2.109 40.584 38.460 0.025 0.000 1.221 74 Y HN 0.117 nan 8.280 nan 0.000 0.486 75 S N -0.504 115.297 115.700 0.169 0.000 2.628 75 S HA 0.361 4.726 4.470 -0.175 0.000 0.246 75 S C -0.162 174.508 174.600 0.117 0.000 1.062 75 S CA -0.486 57.778 58.200 0.107 0.000 1.028 75 S CB 0.270 63.503 63.200 0.054 0.000 0.985 75 S HN 0.521 nan 8.310 nan 0.000 0.551 76 K N 1.126 121.617 120.400 0.152 0.000 2.378 76 K HA 0.671 4.886 4.320 -0.175 0.000 0.252 76 K C -1.549 175.222 176.600 0.284 0.000 0.931 76 K CA -0.447 55.957 56.287 0.196 0.000 0.794 76 K CB 2.294 34.885 32.500 0.151 0.000 1.181 76 K HN 0.141 nan 8.250 nan 0.000 0.425 77 L N 1.783 123.165 121.223 0.264 0.000 2.346 77 L HA 0.456 4.691 4.340 -0.175 0.000 0.274 77 L C -0.403 176.483 176.870 0.026 0.000 1.007 77 L CA -0.742 54.198 54.840 0.167 0.000 0.818 77 L CB 1.926 44.067 42.059 0.136 0.000 1.284 77 L HN 0.651 nan 8.230 nan 0.000 0.424 78 E N 3.168 123.183 120.200 -0.308 0.000 2.145 78 E HA 0.472 4.717 4.350 -0.175 0.000 0.270 78 E C -1.103 175.324 176.600 -0.288 0.000 0.906 78 E CA -0.663 55.392 56.400 -0.575 0.000 0.761 78 E CB 1.377 30.307 29.700 -1.284 0.000 1.116 78 E HN 0.461 nan 8.360 nan 0.000 0.408 79 L N 2.546 123.678 121.223 -0.152 0.000 2.453 79 L HA 0.590 4.825 4.340 -0.175 0.000 0.261 79 L C 0.232 177.053 176.870 -0.082 0.000 1.179 79 L CA -0.404 54.392 54.840 -0.074 0.000 0.813 79 L CB 0.976 43.026 42.059 -0.015 0.000 1.110 79 L HN 0.613 nan 8.230 nan 0.000 0.466 80 A N -0.080 122.729 122.820 -0.018 0.000 2.556 80 A HA 0.691 4.906 4.320 -0.175 0.000 0.294 80 A C 0.374 177.992 177.584 0.057 0.000 1.091 80 A CA 0.081 52.132 52.037 0.022 0.000 0.704 80 A CB 1.573 20.594 19.000 0.035 0.000 1.300 80 A HN 0.983 nan 8.150 nan 0.000 0.406 81 G N -1.106 107.728 108.800 0.057 0.000 2.143 81 G HA2 -0.208 3.647 3.960 -0.175 0.000 0.249 81 G HA3 -0.208 3.647 3.960 -0.175 0.000 0.249 81 G C 0.105 175.003 174.900 -0.004 0.000 0.981 81 G CA 0.617 45.729 45.100 0.019 0.000 0.665 81 G HN 2.075 nan 8.290 nan 0.000 0.528 82 Y N 1.059 121.343 120.300 -0.027 0.000 2.610 82 Y HA 0.421 4.866 4.550 -0.176 0.000 0.332 82 Y C 0.639 176.539 175.900 0.000 0.000 1.201 82 Y CA 0.727 58.819 58.100 -0.014 0.000 1.465 82 Y CB 0.847 39.365 38.460 0.097 0.000 1.283 82 Y HN 0.765 nan 8.280 nan 0.000 0.563 83 G N 4.646 112.806 108.800 -1.066 0.000 2.750 83 G HA2 0.325 4.180 3.960 -0.175 0.000 0.298 83 G HA3 0.325 4.180 3.960 -0.175 0.000 0.298 83 G C -1.223 173.215 174.900 -0.770 0.000 1.412 83 G CA -1.024 43.517 45.100 -0.932 0.000 1.078 83 G HN 0.709 nan 8.290 nan 0.000 0.573 84 K N 0.442 120.482 120.400 -0.599 0.000 3.278 84 K HA -0.201 4.014 4.320 -0.175 0.000 0.270 84 K C 1.371 177.841 176.600 -0.216 0.000 0.955 84 K CA 1.189 57.307 56.287 -0.280 0.000 0.723 84 K CB -1.156 31.237 32.500 -0.177 0.000 1.382 84 K HN 2.369 nan 8.250 nan 0.000 0.461 85 G N -1.494 107.202 108.800 -0.173 0.000 2.153 85 G HA2 -0.236 3.618 3.960 -0.175 0.000 0.252 85 G HA3 -0.236 3.618 3.960 -0.175 0.000 0.252 85 G C 0.097 174.974 174.900 -0.039 0.000 0.994 85 G CA 0.422 45.521 45.100 -0.002 0.000 0.698 85 G HN 1.019 nan 8.290 nan 0.000 0.521 86 A N -0.865 121.861 122.820 -0.156 0.000 2.469 86 A HA 0.887 5.102 4.320 -0.175 0.000 0.299 86 A C -0.516 176.987 177.584 -0.135 0.000 1.098 86 A CA -0.744 51.227 52.037 -0.111 0.000 0.737 86 A CB 1.390 20.316 19.000 -0.122 0.000 1.312 86 A HN 0.736 nan 8.150 nan 0.000 0.414 87 I N 1.398 121.898 120.570 -0.117 0.000 2.411 87 I HA 0.478 4.543 4.170 -0.175 0.000 0.284 87 I C 1.092 177.087 176.117 -0.202 0.000 1.012 87 I CA 0.034 61.212 61.300 -0.205 0.000 1.119 87 I CB 1.613 39.304 38.000 -0.516 0.000 1.261 87 I HN 1.138 nan 8.210 nan 0.000 0.448 88 G N 4.295 112.947 108.800 -0.246 0.000 2.283 88 G HA2 -0.170 3.684 3.960 -0.175 0.000 0.280 88 G HA3 -0.170 3.684 3.960 -0.175 0.000 0.280 88 G C 1.035 175.654 174.900 -0.467 0.000 1.029 88 G CA 0.687 45.472 45.100 -0.524 0.000 0.840 88 G HN 1.468 nan 8.290 nan 0.000 0.505 89 G N -3.254 105.403 108.800 -0.238 0.000 2.199 89 G HA2 -0.079 3.776 3.960 -0.175 0.000 0.254 89 G HA3 -0.079 3.776 3.960 -0.175 0.000 0.254 89 G C 0.459 175.327 174.900 -0.053 0.000 0.982 89 G CA 0.507 45.519 45.100 -0.147 0.000 0.632 89 G HN 1.653 nan 8.290 nan 0.000 0.529 90 V N 2.689 122.609 119.914 0.010 0.000 2.432 90 V HA 0.432 4.446 4.120 -0.175 0.000 0.275 90 V C -0.951 175.197 176.094 0.090 0.000 1.043 90 V CA -1.353 61.021 62.300 0.123 0.000 0.925 90 V CB 1.346 33.364 31.823 0.324 0.000 0.985 90 V HN 0.114 nan 8.190 nan 0.000 0.466 95 F N 2.908 122.887 119.950 0.048 0.000 2.102 95 F HA -0.032 4.389 4.527 -0.176 0.000 0.298 95 F C 2.296 178.120 175.800 0.041 0.000 1.105 95 F CA 2.050 60.086 58.000 0.059 0.000 1.239 95 F CB 0.194 39.247 39.000 0.089 0.000 0.991 95 F HN -0.167 nan 8.300 nan 0.000 0.474 96 K N 1.022 121.587 120.400 0.275 0.000 2.044 96 K HA -0.241 3.974 4.320 -0.175 0.000 0.210 96 K C 1.309 177.927 176.600 0.029 0.000 1.049 96 K CA 1.329 57.708 56.287 0.154 0.000 0.927 96 K CB -0.330 32.249 32.500 0.132 0.000 0.713 96 K HN 0.216 nan 8.250 nan 0.000 0.443 100 E N 0.775 120.947 120.200 -0.048 0.000 2.106 100 E HA -0.156 4.089 4.350 -0.175 0.000 0.192 100 E C 0.807 177.396 176.600 -0.019 0.000 0.984 100 E CA 1.254 57.645 56.400 -0.014 0.000 0.806 100 E CB -0.110 29.591 29.700 0.003 0.000 0.750 100 E HN 0.549 nan 8.360 nan 0.000 0.458 101 D N 0.392 120.773 120.400 -0.032 0.000 2.218 101 D HA -0.115 4.420 4.640 -0.175 0.000 0.204 101 D C 1.520 177.804 176.300 -0.026 0.000 0.976 101 D CA 0.975 54.959 54.000 -0.027 0.000 0.853 101 D CB -0.093 40.688 40.800 -0.032 0.000 0.939 101 D HN 0.149 nan 8.370 nan 0.000 0.481 102 A N -0.437 122.361 122.820 -0.037 0.000 2.238 102 A HA 0.396 4.611 4.320 -0.175 0.000 0.208 102 A C 1.731 179.311 177.584 -0.006 0.000 1.177 102 A CA 1.021 53.043 52.037 -0.026 0.000 0.804 102 A CB -0.187 18.789 19.000 -0.041 0.000 0.823 102 A HN 0.239 nan 8.150 nan 0.000 0.482 103 G N -1.426 107.373 108.800 -0.002 0.000 2.132 103 G HA2 -0.188 3.667 3.960 -0.175 0.000 0.234 103 G HA3 -0.188 3.667 3.960 -0.175 0.000 0.234 103 G C -0.056 174.860 174.900 0.026 0.000 0.989 103 G CA 0.303 45.411 45.100 0.012 0.000 0.676 103 G HN 0.445 nan 8.290 nan 0.000 0.522 104 L N -0.262 120.975 121.223 0.023 0.000 2.334 104 L HA 0.778 5.013 4.340 -0.175 0.000 0.272 104 L C 0.287 177.189 176.870 0.053 0.000 1.020 104 L CA -1.126 53.741 54.840 0.046 0.000 0.812 104 L CB 1.999 44.080 42.059 0.038 0.000 1.264 104 L HN 0.028 nan 8.230 nan 0.000 0.439 105 K N 2.516 122.965 120.400 0.081 0.000 2.345 105 K HA 0.584 4.799 4.320 -0.175 0.000 0.255 105 K C -0.759 175.917 176.600 0.128 0.000 0.934 105 K CA -0.480 55.861 56.287 0.091 0.000 0.801 105 K CB 1.594 34.145 32.500 0.084 0.000 1.137 105 K HN 0.517 nan 8.250 nan 0.000 0.424 106 I N 5.691 126.338 120.570 0.128 0.000 2.379 106 I HA 0.186 4.251 4.170 -0.175 0.000 0.290 106 I C 0.903 177.111 176.117 0.152 0.000 1.063 106 I CA -0.226 61.164 61.300 0.149 0.000 1.351 106 I CB 0.761 38.853 38.000 0.153 0.000 1.410 106 I HN 0.637 nan 8.210 nan 0.000 0.505 107 I N 3.168 123.861 120.570 0.204 0.000 3.616 107 I HA 0.130 4.195 4.170 -0.175 0.000 0.296 107 I C 0.928 177.229 176.117 0.307 0.000 1.226 107 I CA 0.839 62.304 61.300 0.275 0.000 1.394 107 I CB 0.059 38.335 38.000 0.461 0.000 1.171 107 I HN 0.502 nan 8.210 nan 0.000 0.442 108 S N -0.732 115.080 115.700 0.185 0.000 2.607 108 S HA 0.662 5.027 4.470 -0.175 0.000 0.273 108 S C -1.077 173.521 174.600 -0.003 0.000 1.148 108 S CA -0.319 57.957 58.200 0.127 0.000 0.833 108 S CB 1.966 65.179 63.200 0.021 0.000 1.130 108 S HN 0.084 nan 8.310 nan 0.000 0.470 109 S N 0.710 116.423 115.700 0.022 0.000 2.543 109 S HA 0.463 4.828 4.470 -0.175 0.000 0.271 109 S C -1.981 172.655 174.600 0.061 0.000 1.148 109 S CA -0.542 57.671 58.200 0.022 0.000 0.914 109 S CB 0.864 64.136 63.200 0.120 0.000 1.096 109 S HN 0.772 nan 8.310 nan 0.000 0.471 110 H N 2.355 121.356 119.070 -0.116 0.000 2.552 110 H HA 0.603 5.053 4.556 -0.177 0.000 0.311 110 H C -0.158 175.131 175.328 -0.065 0.000 1.071 110 H CA -0.588 55.375 56.048 -0.142 0.000 1.307 110 H CB 1.327 30.970 29.762 -0.199 0.000 1.416 110 H HN 0.538 nan 8.280 nan 0.000 0.464 111 V N 1.684 121.612 119.914 0.024 0.000 2.971 111 V HA 0.476 4.491 4.120 -0.175 0.000 0.309 111 V C -0.763 175.325 176.094 -0.009 0.000 1.130 111 V CA -1.070 61.278 62.300 0.080 0.000 0.964 111 V CB 2.447 34.360 31.823 0.150 0.000 1.029 111 V HN 0.707 nan 8.190 nan 0.000 0.427 112 N N 2.333 120.974 118.700 -0.099 0.000 2.296 112 N HA 0.567 5.202 4.740 -0.175 0.000 0.294 112 N C -3.063 172.032 175.510 -0.692 0.000 1.033 112 N CA -1.286 51.601 53.050 -0.272 0.000 0.839 112 N CB 2.485 40.826 38.487 -0.243 0.000 1.395 112 N HN 0.527 nan 8.380 nan 0.000 0.479 113 P HA -0.038 nan 4.420 nan 0.000 0.262 113 P C -0.453 176.325 177.300 -0.870 0.000 1.182 113 P CA 0.062 62.291 63.100 -1.452 0.000 0.761 113 P CB 0.526 31.774 31.700 -0.753 0.000 0.795 114 V N -0.228 119.182 119.914 -0.840 0.000 3.007 114 V HA 0.583 4.598 4.120 -0.175 0.000 0.311 114 V C -0.675 175.312 176.094 -0.178 0.000 1.120 114 V CA -1.049 61.044 62.300 -0.345 0.000 0.980 114 V CB 2.514 34.217 31.823 -0.199 0.000 1.033 114 V HN 0.282 nan 8.190 nan 0.000 0.429 115 D N 2.507 122.843 120.400 -0.107 0.000 2.380 115 D HA 0.254 4.789 4.640 -0.175 0.000 0.230 115 D C 1.381 177.664 176.300 -0.028 0.000 1.154 115 D CA 0.462 54.431 54.000 -0.053 0.000 0.859 115 D CB 1.740 42.513 40.800 -0.044 0.000 1.045 115 D HN 0.951 nan 8.370 nan 0.000 0.495 116 T N 0.086 114.636 114.554 -0.006 0.000 3.163 116 T HA -0.064 4.181 4.350 -0.175 0.000 0.260 116 T C 1.380 176.074 174.700 -0.012 0.000 1.156 116 T CA 0.241 62.338 62.100 -0.006 0.000 1.072 116 T CB -0.077 68.794 68.868 0.005 0.000 0.937 116 T HN 0.155 nan 8.240 nan 0.000 0.528 117 S N 0.836 116.529 115.700 -0.011 0.000 2.607 117 S HA 0.324 4.689 4.470 -0.175 0.000 0.224 117 S C 0.411 175.005 174.600 -0.011 0.000 0.969 117 S CA -0.057 58.136 58.200 -0.011 0.000 0.927 117 S CB -0.416 62.779 63.200 -0.009 0.000 0.772 117 S HN 0.583 nan 8.310 nan 0.000 0.533 118 I N 0.663 121.224 120.570 -0.014 0.000 2.418 118 I HA 0.379 4.444 4.170 -0.175 0.000 0.287 118 I C 1.143 177.250 176.117 -0.016 0.000 1.008 118 I CA -0.356 60.937 61.300 -0.013 0.000 1.104 118 I CB 1.732 39.726 38.000 -0.011 0.000 1.264 118 I HN 0.067 nan 8.210 nan 0.000 0.438 119 S N 3.900 119.592 115.700 -0.014 0.000 2.357 119 S HA -0.128 4.236 4.470 -0.175 0.000 0.221 119 S C 1.065 175.655 174.600 -0.016 0.000 1.031 119 S CA 0.973 59.163 58.200 -0.017 0.000 0.982 119 S CB -0.157 63.034 63.200 -0.015 0.000 0.853 119 S HN 0.742 nan 8.310 nan 0.000 0.458 120 D N 2.230 122.624 120.400 -0.010 0.000 2.389 120 D HA 0.193 4.728 4.640 -0.175 0.000 0.263 120 D C -1.907 174.389 176.300 -0.007 0.000 1.255 120 D CA -1.925 52.071 54.000 -0.006 0.000 0.914 120 D CB 1.087 41.887 40.800 -0.000 0.000 1.116 120 D HN 0.068 nan 8.370 nan 0.000 0.502 121 P HA -0.020 nan 4.420 nan 0.000 0.234 121 P C 1.049 178.350 177.300 0.002 0.000 1.167 121 P CA 0.883 63.974 63.100 -0.014 0.000 0.763 121 P CB -0.181 31.508 31.700 -0.018 0.000 0.835 122 F N -0.271 119.691 119.950 0.019 0.000 2.317 122 F HA 0.221 4.643 4.527 -0.175 0.000 0.290 122 F C 2.563 178.400 175.800 0.062 0.000 1.075 122 F CA 0.799 58.828 58.000 0.049 0.000 1.380 122 F CB -1.430 37.595 39.000 0.042 0.000 1.093 122 F HN 0.037 nan 8.300 nan 0.000 0.524 123 K N 0.626 121.047 120.400 0.036 0.000 2.439 123 K HA 0.594 4.809 4.320 -0.175 0.000 0.197 123 K C 1.159 177.774 176.600 0.026 0.000 1.041 123 K CA 0.817 57.126 56.287 0.036 0.000 0.970 123 K CB -1.411 31.101 32.500 0.019 0.000 0.773 123 K HN 1.221 nan 8.250 nan 0.000 0.479 127 F N 1.833 121.857 119.950 0.124 0.000 2.553 127 F HA 0.137 4.558 4.527 -0.177 0.000 0.282 127 F C 1.532 177.378 175.800 0.078 0.000 1.089 127 F CA 0.196 58.240 58.000 0.073 0.000 1.411 127 F CB 0.426 39.427 39.000 0.002 0.000 1.125 127 F HN 0.162 nan 8.300 nan 0.000 0.610 128 K N 0.982 121.570 120.400 0.314 0.000 2.250 128 K HA 0.229 4.444 4.320 -0.175 0.000 0.280 128 K C -1.135 175.654 176.600 0.314 0.000 1.098 128 K CA -0.313 56.106 56.287 0.219 0.000 0.916 128 K CB -1.012 31.569 32.500 0.135 0.000 1.209 128 K HN 0.026 nan 8.250 nan 0.000 0.461 129 Y N 1.529 121.837 120.300 0.014 0.000 2.304 129 Y HA 0.468 4.914 4.550 -0.174 0.000 0.327 129 Y C 1.172 177.060 175.900 -0.019 0.000 1.209 129 Y CA -0.606 57.486 58.100 -0.012 0.000 1.299 129 Y CB 1.496 39.930 38.460 -0.043 0.000 1.249 129 Y HN 0.862 nan 8.280 nan 0.000 0.519 130 S N 0.777 116.531 115.700 0.091 0.000 2.615 130 S HA 0.430 4.795 4.470 -0.175 0.000 0.269 130 S C 0.168 174.766 174.600 -0.003 0.000 1.161 130 S CA -1.151 57.072 58.200 0.038 0.000 0.817 130 S CB 1.832 65.050 63.200 0.029 0.000 1.131 130 S HN 0.525 nan 8.310 nan 0.000 0.467 131 K N 0.758 121.155 120.400 -0.006 0.000 2.057 131 K HA -0.074 4.141 4.320 -0.175 0.000 0.207 131 K C 2.083 178.670 176.600 -0.021 0.000 1.049 131 K CA 1.718 57.995 56.287 -0.017 0.000 0.931 131 K CB -0.353 32.140 32.500 -0.012 0.000 0.714 131 K HN 0.598 nan 8.250 nan 0.000 0.440 132 E N 0.355 120.546 120.200 -0.014 0.000 2.118 132 E HA -0.128 4.117 4.350 -0.175 0.000 0.195 132 E C 1.872 178.457 176.600 -0.024 0.000 0.992 132 E CA 1.158 57.550 56.400 -0.014 0.000 0.804 132 E CB -0.505 29.191 29.700 -0.007 0.000 0.741 132 E HN 0.215 nan 8.360 nan 0.000 0.458 133 V N 0.815 120.708 119.914 -0.036 0.000 3.623 133 V HA -0.074 3.941 4.120 -0.175 0.000 0.271 133 V C 1.943 177.981 176.094 -0.093 0.000 1.248 133 V CA 1.604 63.868 62.300 -0.060 0.000 1.156 133 V CB -0.662 31.121 31.823 -0.067 0.000 0.870 133 V HN 0.487 nan 8.190 nan 0.000 0.453 134 T N 1.590 116.092 114.554 -0.085 0.000 2.720 134 T HA -0.102 4.143 4.350 -0.175 0.000 0.268 134 T C -0.166 174.507 174.700 -0.046 0.000 1.037 134 T CA 2.120 64.166 62.100 -0.090 0.000 1.144 134 T CB -1.024 67.804 68.868 -0.067 0.000 0.864 134 T HN 0.492 nan 8.240 nan 0.000 0.444 135 P HA -0.064 nan 4.420 nan 0.000 0.215 135 P C 1.420 178.719 177.300 -0.001 0.000 1.153 135 P CA 1.153 64.249 63.100 -0.006 0.000 0.853 135 P CB 0.028 31.724 31.700 -0.007 0.000 0.788 136 K N -0.682 119.706 120.400 -0.021 0.000 2.057 136 K HA -0.072 4.143 4.320 -0.175 0.000 0.207 136 K C 1.154 177.740 176.600 -0.023 0.000 1.049 136 K CA 0.657 56.931 56.287 -0.022 0.000 0.931 136 K CB -0.568 31.907 32.500 -0.041 0.000 0.714 136 K HN 0.022 nan 8.250 nan 0.000 0.440 140 Y N 0.952 121.200 120.300 -0.088 0.000 2.128 140 Y HA -0.243 4.201 4.550 -0.175 0.000 0.284 140 Y C 1.679 177.483 175.900 -0.160 0.000 1.154 140 Y CA 2.256 60.241 58.100 -0.191 0.000 1.149 140 Y CB -0.181 38.041 38.460 -0.396 0.000 0.976 140 Y HN 0.149 nan 8.280 nan 0.000 0.505 141 W N 0.843 122.217 121.300 0.124 0.000 2.358 141 W HA -0.158 4.396 4.660 -0.177 0.000 0.303 141 W C 2.679 179.171 176.519 -0.046 0.000 1.208 141 W CA 1.473 58.846 57.345 0.048 0.000 1.274 141 W CB -0.278 29.256 29.460 0.123 0.000 1.138 141 W HN -0.028 nan 8.180 nan 0.000 0.515 142 K N 0.646 121.157 120.400 0.185 0.000 2.009 142 K HA -0.218 3.997 4.320 -0.175 0.000 0.210 142 K C 2.195 178.815 176.600 0.033 0.000 1.049 142 K CA 1.955 58.301 56.287 0.098 0.000 0.929 142 K CB -0.484 32.059 32.500 0.071 0.000 0.714 142 K HN 0.062 nan 8.250 nan 0.000 0.440 143 A N 0.328 123.131 122.820 -0.028 0.000 1.902 143 A HA -0.129 4.086 4.320 -0.175 0.000 0.217 143 A C 2.209 179.761 177.584 -0.054 0.000 1.181 143 A CA 2.187 54.196 52.037 -0.047 0.000 0.623 143 A CB -1.024 17.932 19.000 -0.074 0.000 0.818 143 A HN 0.485 nan 8.150 nan 0.000 0.443 144 T N 0.247 114.693 114.554 -0.180 0.000 2.777 144 T HA 0.027 4.272 4.350 -0.175 0.000 0.266 144 T C 2.227 176.939 174.700 0.019 0.000 1.040 144 T CA 1.502 63.504 62.100 -0.164 0.000 1.141 144 T CB -0.424 68.133 68.868 -0.518 0.000 0.868 144 T HN 0.578 nan 8.240 nan 0.000 0.444 145 A N 1.474 124.336 122.820 0.071 0.000 1.930 145 A HA 0.205 4.420 4.320 -0.175 0.000 0.217 145 A C 2.651 180.278 177.584 0.073 0.000 1.175 145 A CA 1.728 53.823 52.037 0.098 0.000 0.627 145 A CB -1.097 17.974 19.000 0.118 0.000 0.815 145 A HN 0.493 nan 8.150 nan 0.000 0.443 146 A N 0.122 122.971 122.820 0.047 0.000 1.883 146 A HA -0.226 3.989 4.320 -0.175 0.000 0.217 146 A C 1.809 179.401 177.584 0.014 0.000 1.186 146 A CA 2.053 54.107 52.037 0.029 0.000 0.624 146 A CB -0.649 18.365 19.000 0.023 0.000 0.822 146 A HN 0.447 nan 8.150 nan 0.000 0.444 147 D N -1.055 119.345 120.400 0.000 0.000 2.117 147 D HA -0.119 4.416 4.640 -0.175 0.000 0.197 147 D C 1.689 177.887 176.300 -0.170 0.000 0.987 147 D CA 1.533 55.491 54.000 -0.069 0.000 0.829 147 D CB -0.442 40.320 40.800 -0.063 0.000 0.961 147 D HN 0.676 nan 8.370 nan 0.000 0.460 148 H N -0.124 118.854 119.070 -0.153 0.000 2.462 148 H HA 0.184 4.635 4.556 -0.175 0.000 0.292 148 H C 1.915 177.210 175.328 -0.055 0.000 1.049 148 H CA 1.053 57.025 56.048 -0.127 0.000 1.334 148 H CB -0.009 29.661 29.762 -0.153 0.000 1.404 148 H HN 0.094 nan 8.280 nan 0.000 0.544 149 A N 0.654 123.507 122.820 0.055 0.000 1.902 149 A HA -0.196 4.019 4.320 -0.175 0.000 0.217 149 A C 2.323 179.912 177.584 0.009 0.000 1.181 149 A CA 1.675 53.729 52.037 0.028 0.000 0.623 149 A CB -0.307 18.707 19.000 0.023 0.000 0.818 149 A HN 0.259 nan 8.150 nan 0.000 0.443 150 K N -0.440 119.956 120.400 -0.006 0.000 2.147 150 K HA 0.063 4.278 4.320 -0.175 0.000 0.205 150 K C 1.811 178.404 176.600 -0.012 0.000 1.049 150 K CA 1.225 57.507 56.287 -0.009 0.000 0.936 150 K CB -0.828 31.666 32.500 -0.011 0.000 0.722 150 K HN 0.634 nan 8.250 nan 0.000 0.446 151 L N -0.417 120.784 121.223 -0.036 0.000 2.465 151 L HA 0.132 4.367 4.340 -0.175 0.000 0.224 151 L C 1.587 178.466 176.870 0.015 0.000 1.145 151 L CA 0.795 55.621 54.840 -0.023 0.000 0.834 151 L CB -0.467 41.539 42.059 -0.089 0.000 0.944 151 L HN 0.569 nan 8.230 nan 0.000 0.451 152 G N -0.409 108.401 108.800 0.017 0.000 2.176 152 G HA2 -0.323 3.532 3.960 -0.175 0.000 0.252 152 G HA3 -0.323 3.532 3.960 -0.175 0.000 0.252 152 G C 0.237 175.156 174.900 0.031 0.000 1.024 152 G CA 0.154 45.267 45.100 0.022 0.000 0.755 152 G HN 0.357 nan 8.290 nan 0.000 0.507 153 C N 0.280 119.611 119.300 0.051 0.000 2.576 153 C HA 0.542 4.897 4.460 -0.175 0.000 0.401 153 C C 2.160 177.163 174.990 0.022 0.000 1.314 153 C CA 0.390 59.455 59.018 0.078 0.000 1.855 153 C CB 0.521 28.357 27.740 0.159 0.000 2.537 153 C HN 0.646 nan 8.230 nan 0.000 0.578 154 K N 3.442 123.823 120.400 -0.032 0.000 2.062 154 K HA -0.019 4.195 4.320 -0.175 0.000 0.205 154 K C -0.477 175.923 176.600 -0.332 0.000 1.051 154 K CA 1.339 57.480 56.287 -0.244 0.000 0.941 154 K CB 0.013 32.267 32.500 -0.410 0.000 0.719 154 K HN 0.772 nan 8.250 nan 0.000 0.440 155 Y N 0.265 120.605 120.300 0.066 0.000 2.377 155 Y HA 0.440 4.887 4.550 -0.171 0.000 0.339 155 Y C -0.783 175.131 175.900 0.024 0.000 1.011 155 Y CA -1.337 56.815 58.100 0.086 0.000 1.093 155 Y CB 1.676 40.230 38.460 0.156 0.000 1.201 155 Y HN -0.099 nan 8.280 nan 0.000 0.455 156 L N 4.910 126.210 121.223 0.128 0.000 2.376 156 L HA 0.681 4.916 4.340 -0.175 0.000 0.275 156 L C -1.404 175.353 176.870 -0.190 0.000 0.987 156 L CA -0.661 54.130 54.840 -0.080 0.000 0.828 156 L CB 0.883 42.860 42.059 -0.138 0.000 1.249 156 L HN 0.575 nan 8.230 nan 0.000 0.409 157 I N 3.941 124.383 120.570 -0.214 0.000 2.533 157 I HA 0.362 4.426 4.170 -0.175 0.000 0.290 157 I C -0.653 175.200 176.117 -0.439 0.000 1.056 157 I CA -0.620 60.418 61.300 -0.436 0.000 1.057 157 I CB 2.204 40.026 38.000 -0.296 0.000 1.240 157 I HN 0.575 nan 8.210 nan 0.000 0.423 158 Q N 8.098 127.544 119.800 -0.590 0.000 2.322 158 Q HA 0.444 4.679 4.340 -0.175 0.000 0.256 158 Q C -2.507 173.144 176.000 -0.581 0.000 0.960 158 Q CA -1.521 54.084 55.803 -0.331 0.000 0.934 158 Q CB 1.506 30.246 28.738 0.004 0.000 1.200 158 Q HN 0.271 nan 8.270 nan 0.000 0.435 163 T N 1.202 115.762 114.554 0.009 0.000 2.793 163 T HA 0.416 4.660 4.350 -0.175 0.000 0.289 163 T C 0.209 174.857 174.700 -0.086 0.000 0.956 163 T CA 0.495 62.581 62.100 -0.024 0.000 1.177 163 T CB -0.592 68.276 68.868 0.001 0.000 0.897 163 T HN 0.181 nan 8.240 nan 0.000 0.533 164 I N 3.667 124.187 120.570 -0.084 0.000 2.497 164 I HA 0.245 4.310 4.170 -0.175 0.000 0.284 164 I C 0.991 177.055 176.117 -0.088 0.000 1.060 164 I CA -0.607 60.632 61.300 -0.102 0.000 1.071 164 I CB 2.044 39.967 38.000 -0.129 0.000 1.216 164 I HN 0.692 nan 8.210 nan 0.000 0.442 165 T N -0.649 113.856 114.554 -0.080 0.000 3.004 165 T HA 0.201 4.446 4.350 -0.175 0.000 0.266 165 T C 0.471 175.120 174.700 -0.084 0.000 0.986 165 T CA 0.147 62.203 62.100 -0.074 0.000 0.902 165 T CB 0.279 69.116 68.868 -0.051 0.000 1.118 165 T HN 0.586 nan 8.240 nan 0.000 0.522 166 T N -1.472 113.026 114.554 -0.093 0.000 2.864 166 T HA 0.500 4.745 4.350 -0.175 0.000 0.299 166 T C 0.224 174.858 174.700 -0.110 0.000 1.166 166 T CA -0.611 61.442 62.100 -0.078 0.000 1.007 166 T CB 1.521 70.383 68.868 -0.010 0.000 1.219 166 T HN 0.038 nan 8.240 nan 0.000 0.506 167 H N 0.272 119.321 119.070 -0.036 0.000 2.353 167 H HA -0.014 4.437 4.556 -0.175 0.000 0.300 167 H C 1.482 176.780 175.328 -0.050 0.000 1.090 167 H CA 2.332 58.355 56.048 -0.042 0.000 1.327 167 H CB -0.052 29.692 29.762 -0.031 0.000 1.383 167 H HN 0.621 nan 8.280 nan 0.000 0.508 168 D N 0.385 120.832 120.400 0.079 0.000 2.144 168 D HA -0.116 4.419 4.640 -0.175 0.000 0.199 168 D C 1.903 178.192 176.300 -0.018 0.000 0.984 168 D CA 1.022 55.035 54.000 0.022 0.000 0.834 168 D CB -0.185 40.625 40.800 0.017 0.000 0.955 168 D HN 0.521 nan 8.370 nan 0.000 0.465 169 E N 0.468 120.648 120.200 -0.034 0.000 2.077 169 E HA -0.114 4.131 4.350 -0.175 0.000 0.193 169 E C 2.085 178.621 176.600 -0.108 0.000 0.989 169 E CA 0.995 57.358 56.400 -0.062 0.000 0.800 169 E CB -0.040 29.620 29.700 -0.066 0.000 0.746 169 E HN 0.201 nan 8.360 nan 0.000 0.452 170 A N 1.364 124.115 122.820 -0.115 0.000 1.933 170 A HA -0.220 3.994 4.320 -0.175 0.000 0.218 170 A C 2.033 179.522 177.584 -0.158 0.000 1.175 170 A CA 1.536 53.478 52.037 -0.158 0.000 0.628 170 A CB -0.286 18.629 19.000 -0.141 0.000 0.814 170 A HN 0.031 nan 8.150 nan 0.000 0.444 171 K N -1.004 119.339 120.400 -0.095 0.000 2.155 171 K HA -0.038 4.177 4.320 -0.175 0.000 0.203 171 K C 1.828 178.361 176.600 -0.112 0.000 1.052 171 K CA 1.011 57.244 56.287 -0.090 0.000 0.948 171 K CB -0.204 32.270 32.500 -0.044 0.000 0.728 171 K HN 0.351 nan 8.250 nan 0.000 0.448 172 L N 0.562 121.728 121.223 -0.096 0.000 2.083 172 L HA -0.135 4.099 4.340 -0.175 0.000 0.209 172 L C 1.833 178.624 176.870 -0.132 0.000 1.083 172 L CA 1.410 56.200 54.840 -0.084 0.000 0.752 172 L CB -0.307 41.729 42.059 -0.037 0.000 0.899 172 L HN -0.057 nan 8.230 nan 0.000 0.433 173 V N -1.193 118.589 119.914 -0.220 0.000 2.343 173 V HA -0.358 3.657 4.120 -0.175 0.000 0.247 173 V C 2.623 178.282 176.094 -0.725 0.000 1.051 173 V CA 1.897 63.933 62.300 -0.440 0.000 1.036 173 V CB -0.740 30.714 31.823 -0.614 0.000 0.654 173 V HN 0.636 nan 8.190 nan 0.000 0.451 174 C N 0.051 119.044 119.300 -0.511 0.000 2.413 174 C HA -0.168 4.186 4.460 -0.175 0.000 0.276 174 C C 2.508 177.361 174.990 -0.227 0.000 1.248 174 C CA 0.907 59.705 59.018 -0.368 0.000 1.742 174 C CB -1.113 26.512 27.740 -0.190 0.000 2.017 174 C HN 0.604 nan 8.230 nan 0.000 0.481 175 D N 0.765 121.060 120.400 -0.174 0.000 2.144 175 D HA -0.075 4.460 4.640 -0.175 0.000 0.199 175 D C 1.904 178.133 176.300 -0.119 0.000 0.984 175 D CA 1.135 55.066 54.000 -0.114 0.000 0.834 175 D CB -0.375 40.374 40.800 -0.084 0.000 0.955 175 D HN 0.481 nan 8.370 nan 0.000 0.465 176 I N 0.336 120.820 120.570 -0.142 0.000 2.252 176 I HA -0.245 3.820 4.170 -0.175 0.000 0.245 176 I C 2.094 178.146 176.117 -0.108 0.000 1.102 176 I CA 0.582 61.824 61.300 -0.098 0.000 1.385 176 I CB -0.118 37.851 38.000 -0.051 0.000 1.064 176 I HN -0.113 nan 8.210 nan 0.000 0.414 177 F N 1.275 120.986 119.950 -0.399 0.000 2.134 177 F HA -0.204 4.218 4.527 -0.176 0.000 0.299 177 F C 2.450 177.852 175.800 -0.664 0.000 1.097 177 F CA 1.069 58.536 58.000 -0.888 0.000 1.264 177 F CB -1.497 37.007 39.000 -0.827 0.000 1.001 177 F HN 0.162 nan 8.300 nan 0.000 0.479 178 N N 0.224 118.828 118.700 -0.160 0.000 2.120 178 N HA -0.209 4.426 4.740 -0.175 0.000 0.188 178 N C 1.949 177.385 175.510 -0.123 0.000 1.024 178 N CA 1.156 54.137 53.050 -0.115 0.000 0.852 178 N CB -0.671 37.777 38.487 -0.065 0.000 1.003 178 N HN 0.432 nan 8.380 nan 0.000 0.424 179 Q N 0.251 119.979 119.800 -0.119 0.000 2.123 179 Q HA 0.036 4.271 4.340 -0.175 0.000 0.199 179 Q C 1.871 177.802 176.000 -0.115 0.000 0.966 179 Q CA 1.172 56.923 55.803 -0.086 0.000 0.845 179 Q CB -0.032 28.673 28.738 -0.056 0.000 0.907 179 Q HN 0.345 nan 8.270 nan 0.000 0.439 180 A N 0.249 122.935 122.820 -0.224 0.000 1.908 180 A HA -0.230 3.985 4.320 -0.175 0.000 0.218 180 A C 2.175 179.576 177.584 -0.305 0.000 1.181 180 A CA 1.902 53.715 52.037 -0.374 0.000 0.627 180 A CB -1.040 17.431 19.000 -0.882 0.000 0.818 180 A HN 0.474 nan 8.150 nan 0.000 0.445 181 S N -0.212 115.343 115.700 -0.241 0.000 2.370 181 S HA -0.215 4.150 4.470 -0.175 0.000 0.226 181 S C 1.665 176.231 174.600 -0.055 0.000 1.033 181 S CA 1.831 59.974 58.200 -0.096 0.000 1.011 181 S CB -0.576 62.602 63.200 -0.037 0.000 0.852 181 S HN 0.573 nan 8.310 nan 0.000 0.457 182 D N 0.781 121.150 120.400 -0.052 0.000 2.123 182 D HA -0.072 4.463 4.640 -0.175 0.000 0.196 182 D C 2.114 178.410 176.300 -0.007 0.000 0.992 182 D CA 1.238 55.226 54.000 -0.021 0.000 0.833 182 D CB -0.707 40.082 40.800 -0.018 0.000 0.954 182 D HN 0.332 nan 8.370 nan 0.000 0.455 183 V N 1.103 121.014 119.914 -0.006 0.000 2.343 183 V HA -0.211 3.803 4.120 -0.175 0.000 0.247 183 V C 2.511 178.630 176.094 0.042 0.000 1.051 183 V CA 1.128 63.450 62.300 0.036 0.000 1.036 183 V CB -0.351 31.526 31.823 0.090 0.000 0.654 183 V HN 0.181 nan 8.190 nan 0.000 0.451 184 I N -0.484 120.093 120.570 0.012 0.000 2.179 184 I HA -0.236 3.829 4.170 -0.175 0.000 0.242 184 I C 2.543 178.670 176.117 0.016 0.000 1.088 184 I CA 1.597 62.907 61.300 0.017 0.000 1.357 184 I CB -0.423 37.548 38.000 -0.047 0.000 1.051 184 I HN 0.245 nan 8.210 nan 0.000 0.409 185 K N 0.871 121.276 120.400 0.008 0.000 2.097 185 K HA -0.104 4.111 4.320 -0.175 0.000 0.206 185 K C 2.187 178.794 176.600 0.013 0.000 1.049 185 K CA 1.408 57.701 56.287 0.010 0.000 0.933 185 K CB -0.231 32.274 32.500 0.010 0.000 0.717 185 K HN 0.308 nan 8.250 nan 0.000 0.442 186 A N 1.456 124.286 122.820 0.016 0.000 2.067 186 A HA -0.125 4.090 4.320 -0.175 0.000 0.219 186 A C 1.590 179.186 177.584 0.021 0.000 1.158 186 A CA 1.222 53.270 52.037 0.017 0.000 0.661 186 A CB -0.063 18.949 19.000 0.019 0.000 0.801 186 A HN 0.135 nan 8.150 nan 0.000 0.452 187 E N -1.341 118.876 120.200 0.027 0.000 2.478 187 E HA 0.184 4.429 4.350 -0.175 0.000 0.194 187 E C 1.168 177.781 176.600 0.022 0.000 1.045 187 E CA 0.732 57.149 56.400 0.029 0.000 0.868 187 E CB 0.114 29.840 29.700 0.042 0.000 0.885 187 E HN 0.774 nan 8.360 nan 0.000 0.505 188 G N 1.218 110.028 108.800 0.017 0.000 2.175 188 G HA2 -0.199 3.656 3.960 -0.175 0.000 0.182 188 G HA3 -0.199 3.656 3.960 -0.175 0.000 0.182 188 G C 0.223 175.126 174.900 0.004 0.000 1.003 188 G CA -0.290 44.815 45.100 0.009 0.000 0.666 188 G HN 0.205 nan 8.290 nan 0.000 0.506 189 I N 1.841 122.414 120.570 0.006 0.000 2.310 189 I HA 0.452 4.517 4.170 -0.175 0.000 0.287 189 I C 1.666 177.777 176.117 -0.010 0.000 1.073 189 I CA -0.040 61.257 61.300 -0.005 0.000 1.216 189 I CB 1.192 39.196 38.000 0.008 0.000 1.415 189 I HN 0.137 nan 8.210 nan 0.000 0.480 190 A N 3.943 126.747 122.820 -0.027 0.000 2.019 190 A HA -0.157 4.057 4.320 -0.175 0.000 0.219 190 A C 2.278 179.851 177.584 -0.017 0.000 1.164 190 A CA 2.105 54.128 52.037 -0.022 0.000 0.644 190 A CB -0.687 18.293 19.000 -0.034 0.000 0.805 190 A HN 0.730 nan 8.150 nan 0.000 0.449 191 T N -3.368 111.162 114.554 -0.039 0.000 3.007 191 T HA 0.338 4.583 4.350 -0.175 0.000 0.270 191 T C 1.538 176.330 174.700 0.153 0.000 1.107 191 T CA 1.239 63.329 62.100 -0.016 0.000 1.118 191 T CB -0.702 68.090 68.868 -0.125 0.000 0.889 191 T HN 1.818 nan 8.240 nan 0.000 0.506 192 G N 1.648 110.515 108.800 0.111 0.000 2.514 192 G HA2 -0.221 3.634 3.960 -0.175 0.000 0.265 192 G HA3 -0.221 3.634 3.960 -0.175 0.000 0.265 192 G C -0.440 174.515 174.900 0.091 0.000 1.150 192 G CA -0.083 45.080 45.100 0.104 0.000 0.959 192 G HN 0.726 nan 8.290 nan 0.000 0.556 193 F N 3.049 122.906 119.950 -0.156 0.000 2.404 193 F HA 0.643 5.065 4.527 -0.175 0.000 0.354 193 F C 0.722 176.086 175.800 -0.727 0.000 1.122 193 F CA 0.258 57.993 58.000 -0.442 0.000 1.080 193 F CB 1.252 39.934 39.000 -0.531 0.000 1.131 193 F HN 0.813 nan 8.300 nan 0.000 0.471 194 G N 4.725 112.655 108.800 -1.450 0.000 2.389 194 G HA2 0.383 4.237 3.960 -0.175 0.000 0.328 194 G HA3 0.383 4.237 3.960 -0.175 0.000 0.328 194 G C -2.434 171.577 174.900 -1.481 0.000 1.133 194 G CA -0.505 43.481 45.100 -1.856 0.000 0.891 194 G HN 0.657 nan 8.290 nan 0.000 0.485 195 Y N 1.877 121.473 120.300 -1.173 0.000 2.361 195 Y HA 0.451 4.895 4.550 -0.177 0.000 0.337 195 Y C -0.526 175.188 175.900 -0.310 0.000 0.965 195 Y CA -1.106 56.542 58.100 -0.753 0.000 1.091 195 Y CB 1.504 39.575 38.460 -0.649 0.000 1.182 195 Y HN 0.635 nan 8.280 nan 0.000 0.450 196 H N 7.018 125.480 119.070 -1.013 0.000 2.459 196 H HA 0.367 4.819 4.556 -0.173 0.000 0.332 196 H C -1.156 173.716 175.328 -0.759 0.000 1.094 196 H CA -0.611 55.020 56.048 -0.694 0.000 1.224 196 H CB 1.179 30.523 29.762 -0.697 0.000 1.449 196 H HN 0.897 nan 8.280 nan 0.000 0.484 197 N N 3.419 121.671 118.700 -0.747 0.000 2.466 197 N HA 0.113 4.748 4.740 -0.175 0.000 0.294 197 N C -0.662 174.454 175.510 -0.657 0.000 1.129 197 N CA -0.390 52.410 53.050 -0.415 0.000 0.931 197 N CB 1.681 40.050 38.487 -0.196 0.000 1.193 197 N HN 0.622 nan 8.380 nan 0.000 0.500 198 H N -0.311 118.607 119.070 -0.254 0.000 3.615 198 H HA 0.325 4.775 4.556 -0.176 0.000 0.194 198 H C 0.094 175.458 175.328 0.059 0.000 1.592 198 H CA -0.359 55.514 56.048 -0.291 0.000 1.593 198 H CB 0.055 29.405 29.762 -0.687 0.000 0.736 198 H HN 0.751 nan 8.280 nan 0.000 0.787 202 F N 1.212 121.164 119.950 0.004 0.000 2.765 202 F HA 0.285 4.723 4.527 -0.149 0.000 0.302 202 F C 0.660 176.470 175.800 0.016 0.000 1.111 202 F CA -0.306 57.697 58.000 0.006 0.000 1.359 202 F CB 0.024 39.008 39.000 -0.028 0.000 1.097 202 F HN -0.141 nan 8.300 nan 0.000 0.577 203 N N 1.630 120.382 118.700 0.087 0.000 2.416 203 N HA 0.092 4.727 4.740 -0.175 0.000 0.246 203 N C 0.186 175.706 175.510 0.017 0.000 1.260 203 N CA 0.183 53.262 53.050 0.048 0.000 0.897 203 N CB 0.481 38.974 38.487 0.011 0.000 1.110 203 N HN 0.165 nan 8.380 nan 0.000 0.439 204 R N 0.043 120.550 120.500 0.012 0.000 2.474 204 R HA 0.434 4.669 4.340 -0.175 0.000 0.295 204 R C -0.495 175.769 176.300 -0.060 0.000 0.980 204 R CA -0.961 55.133 56.100 -0.009 0.000 0.934 204 R CB 1.218 31.532 30.300 0.022 0.000 1.101 204 R HN 0.371 nan 8.270 nan 0.000 0.469 205 V N -0.166 119.665 119.914 -0.138 0.000 2.364 205 V HA 0.802 4.817 4.120 -0.175 0.000 0.272 205 V C -0.172 175.846 176.094 -0.126 0.000 1.036 205 V CA -0.637 61.537 62.300 -0.211 0.000 0.880 205 V CB 1.062 32.623 31.823 -0.437 0.000 0.991 205 V HN 0.832 nan 8.190 nan 0.000 0.460 206 A N 3.939 126.746 122.820 -0.021 0.000 2.393 206 A HA 0.872 5.087 4.320 -0.175 0.000 0.306 206 A C 0.258 177.883 177.584 0.068 0.000 1.050 206 A CA -0.106 51.968 52.037 0.062 0.000 0.724 206 A CB 1.642 20.666 19.000 0.040 0.000 1.248 206 A HN 1.387 nan 8.150 nan 0.000 0.424 207 T N -0.655 113.958 114.554 0.098 0.000 2.754 207 T HA 0.510 4.755 4.350 -0.175 0.000 0.286 207 T C 1.452 176.174 174.700 0.037 0.000 0.997 207 T CA 0.508 62.648 62.100 0.066 0.000 0.982 207 T CB 0.728 69.630 68.868 0.057 0.000 1.027 207 T HN 1.132 nan 8.240 nan 0.000 0.529 208 K N 0.034 120.449 120.400 0.025 0.000 2.057 208 K HA 0.090 4.305 4.320 -0.175 0.000 0.206 208 K C 2.663 179.272 176.600 0.014 0.000 1.050 208 K CA 2.029 58.326 56.287 0.016 0.000 0.935 208 K CB -1.899 30.608 32.500 0.011 0.000 0.715 208 K HN 0.950 nan 8.250 nan 0.000 0.439 209 E N 1.126 121.334 120.200 0.014 0.000 2.150 209 E HA -0.223 4.021 4.350 -0.175 0.000 0.193 209 E C 2.141 178.749 176.600 0.013 0.000 0.985 209 E CA 1.403 57.809 56.400 0.010 0.000 0.814 209 E CB -0.557 29.146 29.700 0.005 0.000 0.752 209 E HN 0.844 nan 8.360 nan 0.000 0.466 210 Q N -0.531 119.282 119.800 0.020 0.000 2.046 210 Q HA 0.011 4.246 4.340 -0.175 0.000 0.200 210 Q C 2.233 178.246 176.000 0.022 0.000 0.975 210 Q CA 1.407 57.225 55.803 0.025 0.000 0.836 210 Q CB -0.332 28.432 28.738 0.043 0.000 0.896 210 Q HN 0.704 nan 8.270 nan 0.000 0.428 225 V N 1.756 121.690 119.914 0.034 0.000 2.577 225 V HA 0.883 4.898 4.120 -0.175 0.000 0.303 225 V C -0.151 175.970 176.094 0.046 0.000 1.042 225 V CA 0.990 63.312 62.300 0.037 0.000 0.872 225 V CB 1.252 33.092 31.823 0.029 0.000 0.998 225 V HN 1.020 nan 8.190 nan 0.000 0.423 226 G N 5.256 114.093 108.800 0.062 0.000 2.795 226 G HA2 -0.108 3.747 3.960 -0.175 0.000 0.664 226 G HA3 -0.108 3.747 3.960 -0.175 0.000 0.664 226 G C -0.948 174.000 174.900 0.081 0.000 1.381 226 G CA -0.144 45.007 45.100 0.085 0.000 0.853 226 G HN 0.853 nan 8.290 nan 0.000 0.545 227 D N 0.932 121.385 120.400 0.087 0.000 2.168 227 D HA 0.376 4.911 4.640 -0.175 0.000 0.246 227 D C 0.592 176.908 176.300 0.026 0.000 1.050 227 D CA -0.242 53.806 54.000 0.079 0.000 0.857 227 D CB 1.291 42.171 40.800 0.133 0.000 1.169 227 D HN 0.517 nan 8.370 nan 0.000 0.453 228 Q N 1.354 121.196 119.800 0.070 0.000 2.337 228 Q HA 0.112 4.347 4.340 -0.175 0.000 0.270 228 Q C 1.482 177.479 176.000 -0.005 0.000 1.002 228 Q CA -0.136 55.708 55.803 0.069 0.000 0.888 228 Q CB 1.501 30.357 28.738 0.196 0.000 1.222 228 Q HN 0.478 nan 8.270 nan 0.000 0.400 229 I N 1.606 122.136 120.570 -0.067 0.000 2.151 229 I HA -0.375 3.690 4.170 -0.175 0.000 0.243 229 I C 1.896 177.947 176.117 -0.111 0.000 1.080 229 I CA 1.435 62.669 61.300 -0.110 0.000 1.339 229 I CB -0.304 37.624 38.000 -0.121 0.000 1.039 229 I HN 0.720 nan 8.210 nan 0.000 0.409 230 Y N 1.905 122.005 120.300 -0.333 0.000 2.165 230 Y HA -0.316 4.135 4.550 -0.164 0.000 0.286 230 Y C 2.267 178.021 175.900 -0.244 0.000 1.155 230 Y CA 1.793 59.659 58.100 -0.391 0.000 1.164 230 Y CB -0.353 37.660 38.460 -0.747 0.000 0.978 230 Y HN 0.249 nan 8.280 nan 0.000 0.513 231 D N 0.295 120.688 120.400 -0.012 0.000 2.144 231 D HA -0.136 4.399 4.640 -0.175 0.000 0.199 231 D C 1.031 177.278 176.300 -0.089 0.000 0.984 231 D CA 0.954 54.946 54.000 -0.014 0.000 0.834 231 D CB -0.417 40.455 40.800 0.120 0.000 0.955 231 D HN 0.282 nan 8.370 nan 0.000 0.465 235 K N 0.704 121.048 120.400 -0.094 0.000 2.057 235 K HA -0.138 4.077 4.320 -0.175 0.000 0.207 235 K C 0.533 177.131 176.600 -0.003 0.000 1.049 235 K CA 2.068 58.343 56.287 -0.020 0.000 0.931 235 K CB 0.179 32.674 32.500 -0.008 0.000 0.714 235 K HN 0.237 nan 8.250 nan 0.000 0.440 236 D N 0.453 120.843 120.400 -0.016 0.000 2.395 236 D HA 0.021 4.556 4.640 -0.175 0.000 0.213 236 D C -0.319 175.976 176.300 -0.007 0.000 1.110 236 D CA 0.229 54.220 54.000 -0.015 0.000 0.835 236 D CB 0.876 41.655 40.800 -0.036 0.000 0.965 236 D HN 0.307 nan 8.370 nan 0.000 0.505 237 T N -1.552 113.021 114.554 0.032 0.000 2.902 237 T HA 0.266 4.511 4.350 -0.175 0.000 0.283 237 T C -0.113 174.627 174.700 0.067 0.000 1.009 237 T CA -0.934 61.200 62.100 0.057 0.000 1.051 237 T CB 2.621 71.563 68.868 0.123 0.000 0.999 237 T HN -0.264 nan 8.240 nan 0.000 0.474 238 D N 2.593 123.023 120.400 0.049 0.000 2.317 238 D HA 0.238 4.773 4.640 -0.175 0.000 0.252 238 D C -1.582 174.767 176.300 0.081 0.000 1.174 238 D CA -2.313 51.718 54.000 0.051 0.000 0.866 238 D CB 1.584 42.402 40.800 0.030 0.000 1.127 238 D HN 0.192 nan 8.370 nan 0.000 0.467 239 P HA -0.098 nan 4.420 nan 0.000 0.225 239 P C 1.080 178.448 177.300 0.113 0.000 1.148 239 P CA 0.799 63.974 63.100 0.126 0.000 0.779 239 P CB 0.131 31.902 31.700 0.120 0.000 0.780 240 S N -1.826 113.924 115.700 0.083 0.000 2.562 240 S HA 0.105 4.469 4.470 -0.175 0.000 0.221 240 S C 1.488 176.132 174.600 0.074 0.000 0.975 240 S CA 0.438 58.680 58.200 0.071 0.000 0.918 240 S CB -0.434 62.796 63.200 0.050 0.000 0.772 240 S HN 0.157 nan 8.310 nan 0.000 0.531 241 K N -0.105 120.342 120.400 0.078 0.000 2.462 241 K HA 0.355 4.570 4.320 -0.175 0.000 0.201 241 K C -0.583 176.076 176.600 0.097 0.000 1.268 241 K CA 0.195 56.523 56.287 0.068 0.000 0.933 241 K CB 1.093 33.609 32.500 0.027 0.000 1.162 241 K HN 0.167 nan 8.250 nan 0.000 0.527 242 V N 2.587 122.556 119.914 0.091 0.000 2.540 242 V HA 0.358 4.373 4.120 -0.175 0.000 0.302 242 V C -1.097 175.008 176.094 0.018 0.000 1.035 242 V CA -0.974 61.333 62.300 0.012 0.000 0.873 242 V CB 1.099 32.903 31.823 -0.032 0.000 0.992 242 V HN 0.218 nan 8.190 nan 0.000 0.428 243 Y N 2.455 122.654 120.300 -0.169 0.000 2.634 243 Y HA 0.894 5.338 4.550 -0.177 0.000 0.340 243 Y C -1.545 174.120 175.900 -0.392 0.000 1.058 243 Y CA -2.096 55.944 58.100 -0.101 0.000 1.081 243 Y CB 1.438 39.918 38.460 0.034 0.000 1.295 243 Y HN 0.370 nan 8.280 nan 0.000 0.487 244 F N 0.842 120.872 119.950 0.133 0.000 2.495 244 F HA 0.480 4.902 4.527 -0.175 0.000 0.327 244 F C 0.182 176.069 175.800 0.145 0.000 1.103 244 F CA -0.825 57.217 58.000 0.070 0.000 0.949 244 F CB 2.133 41.211 39.000 0.130 0.000 1.142 244 F HN 0.735 nan 8.300 nan 0.000 0.457 248 V N 3.235 123.226 119.914 0.129 0.000 2.427 248 V HA -0.155 3.860 4.120 -0.175 0.000 0.248 248 V C 2.076 178.184 176.094 0.023 0.000 1.051 248 V CA 1.554 63.879 62.300 0.041 0.000 1.048 248 V CB -1.098 30.737 31.823 0.021 0.000 0.666 248 V HN 0.633 nan 8.190 nan 0.000 0.456 249 Y N 0.445 120.720 120.300 -0.042 0.000 2.163 249 Y HA -0.116 4.322 4.550 -0.187 0.000 0.288 249 Y C 2.112 177.872 175.900 -0.233 0.000 1.136 249 Y CA 1.626 59.619 58.100 -0.179 0.000 1.147 249 Y CB -0.538 37.780 38.460 -0.236 0.000 0.987 249 Y HN 0.280 nan 8.280 nan 0.000 0.509 250 W N 0.351 121.667 121.300 0.026 0.000 2.465 250 W HA -0.117 4.461 4.660 -0.136 0.000 0.268 250 W C 2.401 178.821 176.519 -0.166 0.000 1.242 250 W CA 1.569 58.865 57.345 -0.082 0.000 1.248 250 W CB -0.475 29.022 29.460 0.061 0.000 1.118 250 W HN -0.031 nan 8.180 nan 0.000 0.587 251 T N 0.296 114.826 114.554 -0.040 0.000 2.708 251 T HA -0.131 4.114 4.350 -0.175 0.000 0.266 251 T C 1.241 175.676 174.700 -0.441 0.000 1.037 251 T CA 0.910 62.808 62.100 -0.336 0.000 1.146 251 T CB -0.810 67.872 68.868 -0.311 0.000 0.865 251 T HN -0.291 nan 8.240 nan 0.000 0.435 255 Q N -0.046 119.629 119.800 -0.208 0.000 2.481 255 Q HA -0.170 4.065 4.340 -0.175 0.000 0.272 255 Q C 0.082 175.956 176.000 -0.210 0.000 1.157 255 Q CA 1.336 57.040 55.803 -0.165 0.000 0.935 255 Q CB -1.875 26.817 28.738 -0.077 0.000 1.338 255 Q HN 0.661 nan 8.270 nan 0.000 0.494 256 N N -0.228 118.254 118.700 -0.363 0.000 2.380 256 N HA 0.403 5.037 4.740 -0.175 0.000 0.290 256 N C -1.283 174.094 175.510 -0.221 0.000 1.236 256 N CA -0.771 52.095 53.050 -0.307 0.000 0.780 256 N CB 1.622 39.785 38.487 -0.540 0.000 1.438 256 N HN 0.001 nan 8.380 nan 0.000 0.491 257 D N 1.056 121.418 120.400 -0.064 0.000 2.349 257 D HA 0.271 4.805 4.640 -0.175 0.000 0.232 257 D C -1.631 174.700 176.300 0.052 0.000 1.071 257 D CA -2.140 51.833 54.000 -0.045 0.000 0.832 257 D CB 1.622 42.395 40.800 -0.045 0.000 1.086 257 D HN 0.193 nan 8.370 nan 0.000 0.504 258 P HA -0.121 nan 4.420 nan 0.000 0.220 258 P C 1.458 178.797 177.300 0.066 0.000 1.148 258 P CA 0.359 63.485 63.100 0.042 0.000 0.803 258 P CB 0.533 32.209 31.700 -0.039 0.000 0.782 259 V N 1.123 121.040 119.914 0.005 0.000 2.307 259 V HA -0.208 3.807 4.120 -0.175 0.000 0.245 259 V C 2.797 178.898 176.094 0.012 0.000 1.045 259 V CA 2.014 64.312 62.300 -0.004 0.000 1.024 259 V CB -1.238 30.561 31.823 -0.039 0.000 0.651 259 V HN 0.185 nan 8.190 nan 0.000 0.449 260 E N -0.832 119.365 120.200 -0.005 0.000 2.085 260 E HA -0.206 4.039 4.350 -0.175 0.000 0.194 260 E C 0.843 177.406 176.600 -0.062 0.000 0.994 260 E CA 0.932 57.298 56.400 -0.056 0.000 0.801 260 E CB -0.122 29.515 29.700 -0.106 0.000 0.743 260 E HN 0.601 nan 8.360 nan 0.000 0.453 264 K N 0.178 120.503 120.400 -0.125 0.000 2.116 264 K HA 0.075 4.290 4.320 -0.175 0.000 0.203 264 K C 0.634 176.943 176.600 -0.485 0.000 1.052 264 K CA 1.038 57.125 56.287 -0.335 0.000 0.952 264 K CB -0.007 32.209 32.500 -0.474 0.000 0.729 264 K HN 0.323 nan 8.250 nan 0.000 0.446 265 H N -0.593 118.506 119.070 0.049 0.000 2.551 265 H HA 0.238 4.687 4.556 -0.178 0.000 0.238 265 H C -2.131 173.257 175.328 0.098 0.000 1.345 265 H CA -1.729 54.366 56.048 0.078 0.000 1.105 265 H CB 0.819 30.644 29.762 0.104 0.000 1.805 265 H HN 0.222 nan 8.280 nan 0.000 0.553 266 P HA -0.123 nan 4.420 nan 0.000 0.222 266 P C 1.076 178.456 177.300 0.134 0.000 1.147 266 P CA 1.008 64.179 63.100 0.117 0.000 0.790 266 P CB 0.365 32.107 31.700 0.070 0.000 0.780 267 D N -0.867 119.618 120.400 0.142 0.000 2.317 267 D HA -0.093 4.442 4.640 -0.175 0.000 0.211 267 D C 1.607 178.023 176.300 0.193 0.000 0.966 267 D CA 0.622 54.709 54.000 0.145 0.000 0.876 267 D CB -0.207 40.668 40.800 0.125 0.000 0.927 267 D HN 0.097 nan 8.370 nan 0.000 0.519 268 R N -0.001 120.645 120.500 0.243 0.000 2.257 268 R HA 0.345 4.580 4.340 -0.175 0.000 0.195 268 R C 0.730 177.264 176.300 0.390 0.000 0.921 268 R CA -0.135 56.158 56.100 0.322 0.000 1.069 268 R CB 0.508 30.978 30.300 0.283 0.000 1.115 268 R HN 0.217 nan 8.270 nan 0.000 0.571 269 I N 2.674 123.431 120.570 0.311 0.000 2.291 269 I HA 0.138 4.203 4.170 -0.175 0.000 0.290 269 I C 1.013 177.269 176.117 0.232 0.000 1.050 269 I CA 0.039 61.524 61.300 0.308 0.000 1.245 269 I CB 0.989 39.146 38.000 0.262 0.000 1.405 269 I HN -0.230 nan 8.210 nan 0.000 0.478 270 K N 4.644 125.191 120.400 0.244 0.000 2.380 270 K HA 0.342 4.557 4.320 -0.175 0.000 0.198 270 K C -0.153 176.487 176.600 0.066 0.000 1.070 270 K CA 0.376 56.746 56.287 0.138 0.000 1.040 270 K CB 1.307 33.853 32.500 0.077 0.000 0.903 270 K HN 0.344 nan 8.250 nan 0.000 0.549 271 V N 1.829 121.795 119.914 0.087 0.000 2.971 271 V HA 0.443 4.457 4.120 -0.175 0.000 0.309 271 V C -0.704 175.460 176.094 0.117 0.000 1.130 271 V CA -0.956 61.365 62.300 0.035 0.000 0.964 271 V CB 2.762 34.538 31.823 -0.078 0.000 1.029 271 V HN -0.037 nan 8.190 nan 0.000 0.427 272 L N 2.032 123.342 121.223 0.145 0.000 2.341 272 L HA 0.613 4.848 4.340 -0.175 0.000 0.267 272 L C -0.546 176.566 176.870 0.403 0.000 1.009 272 L CA -0.696 54.254 54.840 0.183 0.000 0.819 272 L CB 2.086 44.169 42.059 0.041 0.000 1.323 272 L HN 0.637 nan 8.230 nan 0.000 0.425 273 H N 3.000 122.213 119.070 0.238 0.000 2.517 273 H HA 0.378 4.826 4.556 -0.180 0.000 0.317 273 H C -0.668 174.784 175.328 0.206 0.000 1.080 273 H CA -0.893 55.333 56.048 0.297 0.000 1.301 273 H CB 1.846 31.826 29.762 0.363 0.000 1.425 273 H HN 0.188 nan 8.280 nan 0.000 0.471 274 I N 4.421 125.161 120.570 0.284 0.000 2.312 274 I HA 0.236 4.301 4.170 -0.175 0.000 0.290 274 I C 0.031 176.249 176.117 0.169 0.000 1.008 274 I CA -0.044 61.319 61.300 0.104 0.000 1.226 274 I CB 0.767 38.722 38.000 -0.075 0.000 1.371 274 I HN 0.562 nan 8.210 nan 0.000 0.468 275 K N 4.396 124.907 120.400 0.185 0.000 2.551 275 K HA 0.456 4.671 4.320 -0.175 0.000 0.269 275 K C -1.636 175.123 176.600 0.265 0.000 0.949 275 K CA -0.522 55.934 56.287 0.282 0.000 0.849 275 K CB 2.830 35.465 32.500 0.225 0.000 1.411 275 K HN 0.491 nan 8.250 nan 0.000 0.432 276 D N 0.438 120.951 120.400 0.189 0.000 2.727 276 D HA 0.381 4.916 4.640 -0.175 0.000 0.264 276 D C 0.762 176.825 176.300 -0.396 0.000 1.101 276 D CA -0.353 53.715 54.000 0.114 0.000 1.122 276 D CB 1.524 42.542 40.800 0.363 0.000 1.390 276 D HN 0.538 nan 8.370 nan 0.000 0.606 277 R N -0.105 120.279 120.500 -0.194 0.000 2.080 277 R HA 0.033 4.268 4.340 -0.175 0.000 0.236 277 R C 0.812 176.993 176.300 -0.199 0.000 1.137 277 R CA 1.599 57.550 56.100 -0.249 0.000 0.943 277 R CB -0.162 30.143 30.300 0.009 0.000 0.846 277 R HN 0.337 nan 8.270 nan 0.000 0.431 278 A N 0.012 122.791 122.820 -0.069 0.000 3.077 278 A HA 0.355 4.570 4.320 -0.175 0.000 0.179 278 A C -0.376 177.196 177.584 -0.021 0.000 0.929 278 A CA -0.537 51.471 52.037 -0.047 0.000 1.294 278 A CB 0.091 19.076 19.000 -0.026 0.000 1.984 278 A HN -0.052 nan 8.150 nan 0.000 0.732 279 V N 2.412 122.306 119.914 -0.032 0.000 2.673 279 V HA 0.155 4.169 4.120 -0.175 0.000 0.303 279 V C -0.268 175.850 176.094 0.040 0.000 1.046 279 V CA -0.067 62.189 62.300 -0.073 0.000 1.126 279 V CB -0.500 31.291 31.823 -0.053 0.000 0.934 279 V HN 0.378 nan 8.190 nan 0.000 0.487 280 F N 3.418 123.254 119.950 -0.190 0.000 2.623 280 F HA 0.343 4.771 4.527 -0.164 0.000 0.383 280 F C 1.574 177.131 175.800 -0.406 0.000 1.077 280 F CA 0.635 58.389 58.000 -0.410 0.000 1.268 280 F CB -0.918 37.484 39.000 -0.996 0.000 1.053 280 F HN 0.821 nan 8.300 nan 0.000 0.571 281 G N 2.438 111.276 108.800 0.062 0.000 2.179 281 G HA2 -0.285 3.569 3.960 -0.175 0.000 0.260 281 G HA3 -0.285 3.569 3.960 -0.175 0.000 0.260 281 G C 0.901 175.899 174.900 0.164 0.000 0.977 281 G CA 0.107 45.311 45.100 0.172 0.000 0.641 281 G HN 0.528 nan 8.290 nan 0.000 0.533 282 Q N 0.166 120.038 119.800 0.120 0.000 2.319 282 Q HA 0.254 4.489 4.340 -0.175 0.000 0.202 282 Q C 1.334 177.377 176.000 0.071 0.000 0.896 282 Q CA 0.999 56.856 55.803 0.091 0.000 0.942 282 Q CB 0.800 29.580 28.738 0.069 0.000 1.083 282 Q HN 0.918 nan 8.270 nan 0.000 0.510 283 S N -1.627 114.117 115.700 0.072 0.000 2.726 283 S HA 0.798 5.163 4.470 -0.175 0.000 0.308 283 S C 0.410 175.030 174.600 0.035 0.000 1.115 283 S CA -0.407 57.823 58.200 0.049 0.000 0.965 283 S CB 1.962 65.194 63.200 0.052 0.000 1.145 283 S HN 0.101 nan 8.310 nan 0.000 0.532 288 F N 0.659 120.577 119.950 -0.054 0.000 2.234 288 F HA 0.087 4.576 4.527 -0.063 0.000 0.299 288 F C 1.743 177.358 175.800 -0.308 0.000 1.087 288 F CA 0.654 58.663 58.000 0.014 0.000 1.340 288 F CB -0.201 38.978 39.000 0.298 0.000 1.031 288 F HN 0.471 nan 8.300 nan 0.000 0.500 292 F N 2.449 122.352 119.950 -0.079 0.000 2.186 292 F HA -0.048 4.369 4.527 -0.184 0.000 0.299 292 F C 2.350 178.128 175.800 -0.038 0.000 1.090 292 F CA 1.651 59.589 58.000 -0.103 0.000 1.307 292 F CB -0.176 38.908 39.000 0.140 0.000 1.019 292 F HN -0.121 nan 8.300 nan 0.000 0.489 293 K N -0.250 120.278 120.400 0.214 0.000 2.063 293 K HA -0.195 4.020 4.320 -0.175 0.000 0.208 293 K C 1.310 177.981 176.600 0.117 0.000 1.048 293 K CA 0.963 57.371 56.287 0.201 0.000 0.928 293 K CB -0.254 32.312 32.500 0.109 0.000 0.713 293 K HN 0.147 nan 8.250 nan 0.000 0.442 297 A N 0.902 123.839 122.820 0.196 0.000 1.940 297 A HA -0.213 4.002 4.320 -0.175 0.000 0.219 297 A C 1.660 179.301 177.584 0.096 0.000 1.176 297 A CA 2.536 54.647 52.037 0.124 0.000 0.631 297 A CB -0.607 18.445 19.000 0.087 0.000 0.814 297 A HN 0.492 nan 8.150 nan 0.000 0.446 298 N N -1.062 117.687 118.700 0.081 0.000 2.494 298 N HA 0.170 4.805 4.740 -0.175 0.000 0.182 298 N C 1.114 176.675 175.510 0.085 0.000 1.076 298 N CA 1.206 54.299 53.050 0.072 0.000 0.908 298 N CB 0.001 38.522 38.487 0.058 0.000 0.967 298 N HN 0.682 nan 8.380 nan 0.000 0.449 299 G N 0.335 109.200 108.800 0.109 0.000 2.147 299 G HA2 -0.286 3.569 3.960 -0.175 0.000 0.244 299 G HA3 -0.286 3.569 3.960 -0.175 0.000 0.244 299 G C -0.025 174.940 174.900 0.110 0.000 1.005 299 G CA -0.210 44.963 45.100 0.121 0.000 0.713 299 G HN 0.317 nan 8.290 nan 0.000 0.515 300 I N 0.304 120.925 120.570 0.085 0.000 2.587 300 I HA 0.377 4.442 4.170 -0.175 0.000 0.284 300 I C 1.573 177.749 176.117 0.099 0.000 1.134 300 I CA 0.972 62.313 61.300 0.068 0.000 1.410 300 I CB 0.775 38.787 38.000 0.019 0.000 1.392 300 I HN 0.255 nan 8.210 nan 0.000 0.545 301 K N 4.853 125.319 120.400 0.110 0.000 2.358 301 K HA 0.169 4.384 4.320 -0.175 0.000 0.197 301 K C 0.121 176.776 176.600 0.091 0.000 1.025 301 K CA 0.403 56.766 56.287 0.127 0.000 1.104 301 K CB -0.028 32.545 32.500 0.122 0.000 0.855 301 K HN 0.671 nan 8.250 nan 0.000 0.531 302 D N -0.470 119.958 120.400 0.047 0.000 2.964 302 D HA 0.415 4.950 4.640 -0.175 0.000 0.234 302 D C -1.328 174.885 176.300 -0.146 0.000 1.223 302 D CA -0.417 53.519 54.000 -0.106 0.000 0.889 302 D CB 1.628 42.407 40.800 -0.036 0.000 1.609 302 D HN 0.373 nan 8.370 nan 0.000 0.523 303 Y N -0.666 119.382 120.300 -0.421 0.000 2.588 303 Y HA 0.776 5.226 4.550 -0.167 0.000 0.343 303 Y C -1.943 173.517 175.900 -0.733 0.000 1.065 303 Y CA -1.297 56.578 58.100 -0.375 0.000 1.038 303 Y CB 1.144 39.516 38.460 -0.147 0.000 1.297 303 Y HN 0.098 nan 8.280 nan 0.000 0.467 304 F N 1.394 121.531 119.950 0.312 0.000 2.529 304 F HA 0.578 4.998 4.527 -0.178 0.000 0.320 304 F C -0.467 175.458 175.800 0.208 0.000 1.118 304 F CA -1.401 56.697 58.000 0.162 0.000 0.915 304 F CB 1.992 41.002 39.000 0.017 0.000 1.161 304 F HN 0.413 nan 8.300 nan 0.000 0.445 305 V N 2.411 122.575 119.914 0.417 0.000 2.655 305 V HA 0.129 4.144 4.120 -0.175 0.000 0.300 305 V C -0.014 176.161 176.094 0.135 0.000 1.044 305 V CA 0.033 62.567 62.300 0.390 0.000 1.095 305 V CB 1.110 33.194 31.823 0.435 0.000 0.952 305 V HN 0.811 nan 8.190 nan 0.000 0.485 306 E N 3.838 124.130 120.200 0.154 0.000 2.293 306 E HA 0.669 4.913 4.350 -0.175 0.000 0.270 306 E C -1.827 174.821 176.600 0.080 0.000 0.879 306 E CA -0.857 55.571 56.400 0.047 0.000 0.756 306 E CB 2.069 31.783 29.700 0.023 0.000 1.208 306 E HN 0.496 nan 8.360 nan 0.000 0.428 307 L N 3.981 125.211 121.223 0.010 0.000 2.438 307 L HA 0.340 4.574 4.340 -0.175 0.000 0.270 307 L C -0.509 176.363 176.870 0.002 0.000 0.972 307 L CA -0.276 54.547 54.840 -0.029 0.000 0.831 307 L CB 1.571 43.561 42.059 -0.115 0.000 1.273 307 L HN 0.689 nan 8.230 nan 0.000 0.405 308 E N 2.459 122.671 120.200 0.020 0.000 2.622 308 E HA 0.290 4.535 4.350 -0.175 0.000 0.255 308 E C -0.369 176.236 176.600 0.007 0.000 1.313 308 E CA -0.722 55.715 56.400 0.063 0.000 1.011 308 E CB 0.413 30.187 29.700 0.124 0.000 1.173 308 E HN 0.599 nan 8.360 nan 0.000 0.601 312 D N 0.643 121.051 120.400 0.012 0.000 2.462 312 D HA 0.399 4.934 4.640 -0.175 0.000 0.221 312 D C 1.301 177.608 176.300 0.012 0.000 1.173 312 D CA 0.300 54.308 54.000 0.013 0.000 0.831 312 D CB 0.212 41.019 40.800 0.012 0.000 1.001 312 D HN 0.344 nan 8.370 nan 0.000 0.499 313 G N 0.566 109.373 108.800 0.012 0.000 2.176 313 G HA2 -0.325 3.530 3.960 -0.175 0.000 0.253 313 G HA3 -0.325 3.530 3.960 -0.175 0.000 0.253 313 G C 0.376 175.284 174.900 0.013 0.000 0.979 313 G CA -0.089 45.018 45.100 0.013 0.000 0.641 313 G HN 0.460 nan 8.290 nan 0.000 0.530 314 R N 1.037 121.544 120.500 0.012 0.000 2.615 314 R HA 0.525 4.760 4.340 -0.175 0.000 0.270 314 R C 1.200 177.511 176.300 0.018 0.000 1.081 314 R CA 0.284 56.393 56.100 0.015 0.000 1.154 314 R CB 0.335 30.642 30.300 0.012 0.000 1.063 314 R HN 0.395 nan 8.270 nan 0.000 0.519 315 T N -0.862 113.710 114.554 0.032 0.000 2.860 315 T HA 0.009 4.253 4.350 -0.175 0.000 0.299 315 T C 1.126 175.850 174.700 0.040 0.000 1.045 315 T CA -0.799 61.330 62.100 0.049 0.000 1.071 315 T CB 1.010 69.930 68.868 0.087 0.000 0.985 315 T HN 0.382 nan 8.240 nan 0.000 0.537 316 Q N 0.468 120.285 119.800 0.028 0.000 2.124 316 Q HA -0.026 4.209 4.340 -0.175 0.000 0.202 316 Q C 1.867 177.834 176.000 -0.055 0.000 0.977 316 Q CA 1.456 57.232 55.803 -0.044 0.000 0.850 316 Q CB -0.631 28.044 28.738 -0.105 0.000 0.901 316 Q HN 0.859 nan 8.270 nan 0.000 0.429 317 F N 1.051 120.975 119.950 -0.043 0.000 2.126 317 F HA -0.214 4.209 4.527 -0.173 0.000 0.299 317 F C 2.393 178.180 175.800 -0.022 0.000 1.096 317 F CA 1.219 59.199 58.000 -0.034 0.000 1.255 317 F CB -0.419 38.564 39.000 -0.028 0.000 0.997 317 F HN 0.085 nan 8.300 nan 0.000 0.479 318 A N -0.055 122.857 122.820 0.153 0.000 1.877 318 A HA -0.080 4.135 4.320 -0.175 0.000 0.216 318 A C 2.534 180.135 177.584 0.028 0.000 1.186 318 A CA 1.808 53.893 52.037 0.080 0.000 0.620 318 A CB -1.608 17.424 19.000 0.054 0.000 0.822 318 A HN 0.405 nan 8.150 nan 0.000 0.443 319 G N -0.736 108.059 108.800 -0.008 0.000 2.402 319 G HA2 -0.070 3.785 3.960 -0.175 0.000 0.216 319 G HA3 -0.070 3.785 3.960 -0.175 0.000 0.216 319 G C 1.491 176.331 174.900 -0.100 0.000 1.162 319 G CA 1.133 46.198 45.100 -0.058 0.000 0.777 319 G HN 0.306 nan 8.290 nan 0.000 0.539 320 V N 0.997 120.851 119.914 -0.099 0.000 2.407 320 V HA -0.171 3.844 4.120 -0.175 0.000 0.248 320 V C 2.718 178.840 176.094 0.046 0.000 1.055 320 V CA 2.276 64.520 62.300 -0.094 0.000 1.049 320 V CB -0.327 31.369 31.823 -0.212 0.000 0.662 320 V HN 0.393 nan 8.190 nan 0.000 0.455 321 K N 0.786 121.225 120.400 0.065 0.000 2.032 321 K HA -0.208 4.007 4.320 -0.175 0.000 0.209 321 K C 1.719 178.326 176.600 0.012 0.000 1.048 321 K CA 2.053 58.386 56.287 0.077 0.000 0.927 321 K CB -0.617 31.931 32.500 0.080 0.000 0.712 321 K HN 0.432 nan 8.250 nan 0.000 0.441 322 D N -0.251 120.138 120.400 -0.018 0.000 2.144 322 D HA -0.144 4.391 4.640 -0.175 0.000 0.199 322 D C 1.972 178.229 176.300 -0.072 0.000 0.984 322 D CA 1.253 55.236 54.000 -0.028 0.000 0.834 322 D CB -0.570 40.212 40.800 -0.029 0.000 0.955 322 D HN 0.268 nan 8.370 nan 0.000 0.465 323 C N 1.028 120.195 119.300 -0.222 0.000 2.429 323 C HA -0.056 4.299 4.460 -0.175 0.000 0.277 323 C C 2.911 177.824 174.990 -0.129 0.000 1.262 323 C CA 0.787 59.503 59.018 -0.504 0.000 1.733 323 C CB -1.029 26.108 27.740 -1.004 0.000 2.010 323 C HN 0.369 nan 8.230 nan 0.000 0.483 324 A N 0.813 123.593 122.820 -0.066 0.000 1.902 324 A HA -0.208 4.007 4.320 -0.175 0.000 0.217 324 A C 1.781 179.322 177.584 -0.072 0.000 1.181 324 A CA 2.205 54.151 52.037 -0.151 0.000 0.623 324 A CB -0.613 18.160 19.000 -0.379 0.000 0.818 324 A HN 0.543 nan 8.150 nan 0.000 0.443 325 D N -1.769 118.611 120.400 -0.033 0.000 2.144 325 D HA -0.148 4.387 4.640 -0.175 0.000 0.199 325 D C 1.645 177.950 176.300 0.008 0.000 0.984 325 D CA 1.460 55.446 54.000 -0.022 0.000 0.834 325 D CB -0.462 40.335 40.800 -0.005 0.000 0.955 325 D HN 0.628 nan 8.370 nan 0.000 0.465 326 Y N 1.437 121.710 120.300 -0.044 0.000 2.128 326 Y HA -0.191 4.257 4.550 -0.170 0.000 0.284 326 Y C 2.163 178.010 175.900 -0.088 0.000 1.154 326 Y CA 1.472 59.563 58.100 -0.015 0.000 1.149 326 Y CB -0.351 38.171 38.460 0.104 0.000 0.976 326 Y HN -0.087 nan 8.280 nan 0.000 0.505 327 L N -0.512 120.777 121.223 0.110 0.000 2.056 327 L HA -0.200 4.035 4.340 -0.175 0.000 0.207 327 L C 2.430 179.165 176.870 -0.226 0.000 1.078 327 L CA 1.277 56.063 54.840 -0.091 0.000 0.749 327 L CB -0.568 41.538 42.059 0.078 0.000 0.901 327 L HN 0.273 nan 8.230 nan 0.000 0.433 328 I N 0.042 120.520 120.570 -0.153 0.000 2.208 328 I HA -0.321 3.744 4.170 -0.175 0.000 0.245 328 I C 2.417 178.410 176.117 -0.207 0.000 1.097 328 I CA 1.583 62.788 61.300 -0.159 0.000 1.363 328 I CB -0.239 37.689 38.000 -0.122 0.000 1.051 328 I HN 0.216 nan 8.210 nan 0.000 0.413 329 K N 0.810 121.066 120.400 -0.239 0.000 2.296 329 K HA 0.130 4.344 4.320 -0.175 0.000 0.200 329 K C 0.854 177.220 176.600 -0.389 0.000 1.048 329 K CA 0.303 56.434 56.287 -0.260 0.000 0.966 329 K CB -0.019 32.349 32.500 -0.220 0.000 0.754 329 K HN 0.221 nan 8.250 nan 0.000 0.466 330 A N 2.675 125.136 122.820 -0.598 0.000 2.491 330 A HA 0.135 4.350 4.320 -0.175 0.000 0.261 330 A C -1.820 175.309 177.584 -0.759 0.000 1.101 330 A CA -1.184 50.290 52.037 -0.938 0.000 0.772 330 A CB 0.166 18.238 19.000 -1.547 0.000 1.043 330 A HN -0.018 nan 8.150 nan 0.000 0.501 331 P HA -0.086 nan 4.420 nan 0.000 0.223 331 P C 0.769 177.951 177.300 -0.197 0.000 1.151 331 P CA 0.979 63.910 63.100 -0.282 0.000 0.787 331 P CB -0.104 31.522 31.700 -0.124 0.000 0.788 332 F N -2.264 117.627 119.950 -0.098 0.000 2.811 332 F HA 0.234 4.661 4.527 -0.166 0.000 0.301 332 F C 0.341 176.116 175.800 -0.043 0.000 1.151 332 F CA -0.544 57.438 58.000 -0.030 0.000 1.412 332 F CB -1.135 37.883 39.000 0.030 0.000 1.113 332 F HN -0.378 nan 8.300 nan 0.000 0.579 333 V N 2.300 122.020 119.914 -0.324 0.000 2.394 333 V HA 0.277 4.292 4.120 -0.175 0.000 0.282 333 V C 0.155 176.201 176.094 -0.080 0.000 1.031 333 V CA -1.206 60.935 62.300 -0.265 0.000 0.881 333 V CB 1.353 32.804 31.823 -0.619 0.000 0.982 333 V HN 0.150 nan 8.190 nan 0.000 0.451 334 K N 0.000 120.450 120.400 0.083 0.000 2.780 334 K HA 0.000 4.215 4.320 -0.175 0.000 0.191 334 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 334 K CB 0.000 32.366 32.500 -0.224 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543