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 1pmq_1_A DATA FIRST_RESID 45 DATA SEQUENCE DNQFYSVEVG DSTFTVLKRY QNLKPIGSGA QGIVCAAYDA VLDRNVAIKK DATA SEQUENCE LSRPFQNQTH AKRAYRELVL MKCVNHKNII SLLNVFTPQK TLEEFQDVYL DATA SEQUENCE VMELMDANLC QVIQMELDHE RMSYLLYQML CGIKHLHSAG IIHRDLKPSN DATA SEQUENCE IVVKSDCTLK ILDFGLARXX XXSFMMTPYV VTRYYRAPEV ILGMGYKENV DATA SEQUENCE DIWSVGCIMG EMVRHKILFP GRDYIDQWNK VIEQLGTPCP EFMKKLQPTV DATA SEQUENCE RNYVENRPKY AGLTFPKLFP DSLFPADSEH NKLKASQARD LLSKMLVIDP DATA SEQUENCE AKRISVDDAL QHPYINVWYD PAEVEAPPPQ XXXXQLDERE HTIEEWKELI DATA SEQUENCE YKEVMN 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 45 D HA 0.000 nan 4.640 nan 0.000 0.175 45 D C 0.000 176.456 176.300 0.259 0.000 2.045 45 D CA 0.000 54.155 54.000 0.259 0.000 0.868 45 D CB 0.000 40.895 40.800 0.158 0.000 0.688 46 N N 0.568 119.354 118.700 0.142 0.000 2.430 46 N HA -0.150 4.554 4.740 -0.060 0.000 0.186 46 N C 1.349 176.888 175.510 0.049 0.000 1.032 46 N CA 1.413 54.516 53.050 0.088 0.000 0.893 46 N CB 0.132 38.645 38.487 0.043 0.000 0.957 46 N HN 0.333 nan 8.380 nan 0.000 0.442 47 Q N -1.461 118.339 119.800 -0.001 0.000 2.436 47 Q HA 0.038 4.342 4.340 -0.060 0.000 0.209 47 Q C -0.394 175.373 176.000 -0.388 0.000 0.965 47 Q CA 0.513 56.168 55.803 -0.247 0.000 0.910 47 Q CB 0.113 28.585 28.738 -0.444 0.000 0.980 47 Q HN 0.346 nan 8.270 nan 0.000 0.491 48 F N -0.418 119.537 119.950 0.008 0.000 2.523 48 F HA 0.441 4.931 4.527 -0.061 0.000 0.329 48 F C -0.292 175.589 175.800 0.135 0.000 1.061 48 F CA -1.458 56.554 58.000 0.019 0.000 0.967 48 F CB 1.173 40.160 39.000 -0.022 0.000 1.218 48 F HN -0.102 nan 8.300 nan 0.000 0.480 49 Y N -1.754 118.660 120.300 0.189 0.000 2.571 49 Y HA 0.752 5.266 4.550 -0.060 0.000 0.341 49 Y C -1.349 174.635 175.900 0.139 0.000 1.076 49 Y CA -1.309 56.867 58.100 0.126 0.000 1.029 49 Y CB 1.347 39.851 38.460 0.073 0.000 1.308 49 Y HN 0.390 nan 8.280 nan 0.000 0.461 50 S N 2.397 118.180 115.700 0.138 0.000 2.451 50 S HA 0.721 5.155 4.470 -0.060 0.000 0.301 50 S C -0.721 173.951 174.600 0.119 0.000 1.116 50 S CA -0.694 57.535 58.200 0.049 0.000 1.093 50 S CB 1.251 64.503 63.200 0.087 0.000 1.017 50 S HN 0.822 nan 8.310 nan 0.000 0.482 51 V N 0.575 120.530 119.914 0.068 0.000 2.769 51 V HA 0.658 4.741 4.120 -0.060 0.000 0.312 51 V C -0.473 175.691 176.094 0.117 0.000 1.061 51 V CA -1.147 61.230 62.300 0.128 0.000 0.931 51 V CB 1.710 33.608 31.823 0.125 0.000 1.010 51 V HN 0.623 nan 8.190 nan 0.000 0.433 52 E N 2.091 122.349 120.200 0.097 0.000 2.223 52 E HA 0.504 4.817 4.350 -0.060 0.000 0.282 52 E C -0.939 175.690 176.600 0.049 0.000 1.046 52 E CA -0.094 56.353 56.400 0.079 0.000 0.857 52 E CB 1.227 30.965 29.700 0.063 0.000 1.055 52 E HN 0.646 nan 8.360 nan 0.000 0.409 53 V N 5.731 125.683 119.914 0.063 0.000 2.340 53 V HA 0.538 4.622 4.120 -0.060 0.000 0.277 53 V C 0.932 177.050 176.094 0.040 0.000 1.017 53 V CA 0.119 62.421 62.300 0.003 0.000 0.820 53 V CB 0.455 32.213 31.823 -0.108 0.000 1.028 53 V HN 0.939 nan 8.190 nan 0.000 0.436 54 G N 4.883 113.697 108.800 0.022 0.000 2.596 54 G HA2 -0.319 3.605 3.960 -0.060 0.000 0.304 54 G HA3 -0.319 3.605 3.960 -0.060 0.000 0.304 54 G C 0.642 175.567 174.900 0.041 0.000 1.189 54 G CA 0.666 45.783 45.100 0.029 0.000 0.986 54 G HN 0.792 nan 8.290 nan 0.000 0.548 55 D N 0.569 120.996 120.400 0.046 0.000 2.360 55 D HA 0.282 4.886 4.640 -0.060 0.000 0.210 55 D C 1.158 177.490 176.300 0.053 0.000 1.047 55 D CA 1.052 55.078 54.000 0.043 0.000 0.854 55 D CB 0.376 41.195 40.800 0.032 0.000 0.936 55 D HN 0.489 nan 8.370 nan 0.000 0.514 56 S N -0.576 115.173 115.700 0.083 0.000 2.690 56 S HA 0.504 4.938 4.470 -0.060 0.000 0.291 56 S C -0.585 174.111 174.600 0.161 0.000 1.138 56 S CA -0.375 57.889 58.200 0.106 0.000 1.013 56 S CB 1.473 64.752 63.200 0.132 0.000 1.053 56 S HN 0.054 nan 8.310 nan 0.000 0.539 57 T N 3.250 117.894 114.554 0.151 0.000 2.786 57 T HA 0.476 4.790 4.350 -0.060 0.000 0.283 57 T C -1.219 173.635 174.700 0.257 0.000 0.992 57 T CA -0.126 62.084 62.100 0.182 0.000 0.954 57 T CB 0.177 69.107 68.868 0.103 0.000 0.934 57 T HN 0.394 nan 8.240 nan 0.000 0.440 58 F N 2.627 122.620 119.950 0.072 0.000 2.391 58 F HA 0.355 4.845 4.527 -0.061 0.000 0.359 58 F C 0.967 176.754 175.800 -0.022 0.000 1.122 58 F CA -0.597 57.474 58.000 0.118 0.000 1.120 58 F CB 1.208 40.258 39.000 0.084 0.000 1.142 58 F HN 0.368 nan 8.300 nan 0.000 0.483 59 T N 5.036 119.598 114.554 0.013 0.000 2.947 59 T HA 0.510 4.824 4.350 -0.060 0.000 0.337 59 T C -0.332 174.232 174.700 -0.227 0.000 1.139 59 T CA -0.514 61.528 62.100 -0.098 0.000 0.992 59 T CB 0.302 69.146 68.868 -0.040 0.000 1.043 59 T HN 0.415 nan 8.240 nan 0.000 0.498 60 V N 1.899 121.720 119.914 -0.155 0.000 3.113 60 V HA 0.712 4.796 4.120 -0.060 0.000 0.316 60 V C -0.112 175.959 176.094 -0.039 0.000 1.125 60 V CA -1.503 60.806 62.300 0.016 0.000 1.026 60 V CB 1.199 33.097 31.823 0.124 0.000 1.080 60 V HN 0.673 nan 8.190 nan 0.000 0.444 61 L N 1.574 122.563 121.223 -0.389 0.000 2.485 61 L HA 0.231 4.535 4.340 -0.060 0.000 0.275 61 L C 1.723 178.479 176.870 -0.190 0.000 1.207 61 L CA 0.114 54.584 54.840 -0.616 0.000 0.855 61 L CB 0.169 41.734 42.059 -0.823 0.000 1.114 61 L HN 0.796 nan 8.230 nan 0.000 0.485 62 K N 1.849 122.169 120.400 -0.133 0.000 2.281 62 K HA -0.178 4.105 4.320 -0.060 0.000 0.203 62 K C 1.882 178.429 176.600 -0.089 0.000 1.046 62 K CA 1.230 57.549 56.287 0.053 0.000 0.938 62 K CB -0.121 32.346 32.500 -0.054 0.000 0.737 62 K HN 0.551 nan 8.250 nan 0.000 0.458 63 R N -0.032 120.272 120.500 -0.327 0.000 2.241 63 R HA -0.111 4.193 4.340 -0.060 0.000 0.224 63 R C -0.160 175.858 176.300 -0.471 0.000 1.101 63 R CA 0.892 56.718 56.100 -0.455 0.000 0.995 63 R CB -0.287 29.614 30.300 -0.665 0.000 0.870 63 R HN 0.030 nan 8.270 nan 0.000 0.463 64 Y N 2.123 122.443 120.300 0.034 0.000 2.353 64 Y HA 0.363 4.877 4.550 -0.060 0.000 0.340 64 Y C -0.048 175.985 175.900 0.221 0.000 0.972 64 Y CA -0.886 57.267 58.100 0.088 0.000 1.157 64 Y CB 1.329 39.851 38.460 0.103 0.000 1.157 64 Y HN 0.047 nan 8.280 nan 0.000 0.495 65 Q N 0.869 120.864 119.800 0.326 0.000 2.433 65 Q HA 0.347 4.651 4.340 -0.060 0.000 0.279 65 Q C -0.506 175.654 176.000 0.266 0.000 1.105 65 Q CA -1.439 54.543 55.803 0.298 0.000 0.815 65 Q CB 1.977 30.852 28.738 0.228 0.000 1.403 65 Q HN 0.625 nan 8.270 nan 0.000 0.435 66 N N 0.525 119.347 118.700 0.204 0.000 2.727 66 N HA -0.173 4.530 4.740 -0.060 0.000 0.251 66 N C -1.725 173.858 175.510 0.122 0.000 1.040 66 N CA 0.144 53.277 53.050 0.139 0.000 0.712 66 N CB -0.785 37.768 38.487 0.111 0.000 0.912 66 N HN 0.495 nan 8.380 nan 0.000 0.545 67 L N 0.698 121.995 121.223 0.124 0.000 2.455 67 L HA 0.207 4.510 4.340 -0.060 0.000 0.272 67 L C 0.773 177.627 176.870 -0.027 0.000 1.174 67 L CA 1.073 55.933 54.840 0.034 0.000 0.869 67 L CB 0.583 42.632 42.059 -0.017 0.000 1.130 67 L HN 0.147 nan 8.230 nan 0.000 0.474 68 K N 4.545 124.909 120.400 -0.060 0.000 2.507 68 K HA 0.432 4.716 4.320 -0.060 0.000 0.251 68 K C -2.562 173.975 176.600 -0.105 0.000 0.943 68 K CA -1.861 54.387 56.287 -0.065 0.000 0.794 68 K CB 1.873 34.361 32.500 -0.021 0.000 1.188 68 K HN 0.202 nan 8.250 nan 0.000 0.428 69 P HA 0.046 nan 4.420 nan 0.000 0.265 69 P C 0.232 177.497 177.300 -0.058 0.000 1.193 69 P CA 0.033 63.064 63.100 -0.116 0.000 0.765 69 P CB 0.337 31.985 31.700 -0.086 0.000 0.823 70 I N -0.205 120.340 120.570 -0.041 0.000 4.310 70 I HA 0.602 4.736 4.170 -0.060 0.000 0.328 70 I C 0.358 176.474 176.117 -0.002 0.000 1.406 70 I CA -0.318 60.972 61.300 -0.017 0.000 1.174 70 I CB 0.532 38.525 38.000 -0.011 0.000 1.279 70 I HN 0.447 nan 8.210 nan 0.000 0.471 71 G N 1.465 110.267 108.800 0.003 0.000 2.337 71 G HA2 0.349 4.272 3.960 -0.060 0.000 0.310 71 G HA3 0.349 4.272 3.960 -0.060 0.000 0.310 71 G C -1.110 173.810 174.900 0.034 0.000 1.534 71 G CA -0.075 45.037 45.100 0.021 0.000 0.982 71 G HN 0.561 nan 8.290 nan 0.000 0.672 72 S N -0.677 115.054 115.700 0.053 0.000 2.579 72 S HA 0.994 5.428 4.470 -0.060 0.000 0.272 72 S C 0.123 174.774 174.600 0.084 0.000 1.141 72 S CA 0.268 58.503 58.200 0.058 0.000 0.843 72 S CB 2.027 65.272 63.200 0.077 0.000 1.122 72 S HN 2.448 nan 8.310 nan 0.000 0.468 73 G N -0.328 108.475 108.800 0.005 0.000 2.827 73 G HA2 0.696 4.619 3.960 -0.060 0.000 0.296 73 G HA3 0.696 4.619 3.960 -0.060 0.000 0.296 73 G C 0.642 175.256 174.900 -0.476 0.000 1.362 73 G CA -0.267 44.804 45.100 -0.047 0.000 0.809 73 G HN 1.274 nan 8.290 nan 0.000 0.522 74 A N -1.023 121.351 122.820 -0.743 0.000 1.972 74 A HA -0.048 4.236 4.320 -0.060 0.000 0.219 74 A C 2.045 179.406 177.584 -0.373 0.000 1.169 74 A CA 2.263 53.747 52.037 -0.921 0.000 0.635 74 A CB -0.423 18.239 19.000 -0.563 0.000 0.810 74 A HN 0.585 nan 8.150 nan 0.000 0.446 75 Q N -1.290 118.374 119.800 -0.228 0.000 2.269 75 Q HA 0.257 4.561 4.340 -0.060 0.000 0.201 75 Q C 0.739 176.574 176.000 -0.275 0.000 0.946 75 Q CA 0.862 56.556 55.803 -0.182 0.000 0.877 75 Q CB 0.157 28.837 28.738 -0.098 0.000 0.963 75 Q HN 0.667 nan 8.270 nan 0.000 0.472 76 G N -0.311 108.355 108.800 -0.223 0.000 2.349 76 G HA2 0.296 4.220 3.960 -0.060 0.000 0.294 76 G HA3 0.296 4.220 3.960 -0.060 0.000 0.294 76 G C -1.601 173.247 174.900 -0.088 0.000 1.380 76 G CA -0.819 44.163 45.100 -0.197 0.000 0.811 76 G HN 0.035 nan 8.290 nan 0.000 0.519 77 I N 0.712 121.271 120.570 -0.018 0.000 2.385 77 I HA 0.538 4.671 4.170 -0.060 0.000 0.294 77 I C 0.178 176.438 176.117 0.238 0.000 0.988 77 I CA -0.986 60.395 61.300 0.134 0.000 1.265 77 I CB 0.968 39.148 38.000 0.299 0.000 1.388 77 I HN 0.195 nan 8.210 nan 0.000 0.480 78 V N 5.365 125.367 119.914 0.147 0.000 2.555 78 V HA 0.500 4.584 4.120 -0.060 0.000 0.302 78 V C -0.158 175.948 176.094 0.021 0.000 1.038 78 V CA -0.408 61.966 62.300 0.122 0.000 0.887 78 V CB 2.066 33.919 31.823 0.049 0.000 0.991 78 V HN 0.862 nan 8.190 nan 0.000 0.434 79 C N 2.922 122.219 119.300 -0.005 0.000 2.779 79 C HA 0.913 5.337 4.460 -0.060 0.000 0.314 79 C C 0.561 175.528 174.990 -0.038 0.000 1.231 79 C CA -0.763 58.176 59.018 -0.131 0.000 1.652 79 C CB 1.607 29.118 27.740 -0.381 0.000 2.198 79 C HN 1.020 nan 8.230 nan 0.000 0.483 80 A N 1.295 124.095 122.820 -0.034 0.000 2.295 80 A HA 0.966 5.250 4.320 -0.060 0.000 0.318 80 A C -0.294 177.313 177.584 0.038 0.000 1.134 80 A CA 0.034 52.078 52.037 0.011 0.000 0.827 80 A CB 0.776 19.786 19.000 0.017 0.000 1.136 80 A HN 1.736 nan 8.150 nan 0.000 0.493 81 A N 0.102 122.974 122.820 0.086 0.000 2.601 81 A HA 0.577 4.860 4.320 -0.060 0.000 0.291 81 A C -1.798 175.924 177.584 0.230 0.000 1.075 81 A CA -0.470 51.662 52.037 0.158 0.000 0.671 81 A CB 0.587 19.689 19.000 0.171 0.000 1.277 81 A HN 1.568 nan 8.150 nan 0.000 0.417 82 Y N 1.421 121.809 120.300 0.146 0.000 2.335 82 Y HA 0.532 5.046 4.550 -0.061 0.000 0.339 82 Y C -0.382 175.631 175.900 0.188 0.000 0.987 82 Y CA -0.971 57.207 58.100 0.129 0.000 1.140 82 Y CB 1.209 39.716 38.460 0.079 0.000 1.173 82 Y HN 0.642 nan 8.280 nan 0.000 0.486 83 D N 5.280 125.439 120.400 -0.402 0.000 2.441 83 D HA 0.267 4.871 4.640 -0.060 0.000 0.221 83 D C 0.753 176.548 176.300 -0.842 0.000 1.156 83 D CA 0.273 54.066 54.000 -0.346 0.000 0.896 83 D CB 1.052 41.852 40.800 -0.001 0.000 1.028 83 D HN 0.773 nan 8.370 nan 0.000 0.509 84 A N 3.278 125.619 122.820 -0.799 0.000 2.024 84 A HA -0.115 4.169 4.320 -0.060 0.000 0.220 84 A C 2.138 179.549 177.584 -0.289 0.000 1.164 84 A CA 1.026 52.741 52.037 -0.538 0.000 0.643 84 A CB -0.184 18.719 19.000 -0.162 0.000 0.806 84 A HN 0.491 nan 8.150 nan 0.000 0.451 85 V N -0.436 119.304 119.914 -0.291 0.000 2.379 85 V HA -0.155 3.929 4.120 -0.060 0.000 0.245 85 V C 2.310 178.324 176.094 -0.133 0.000 1.044 85 V CA 1.789 63.977 62.300 -0.187 0.000 1.036 85 V CB -0.425 31.279 31.823 -0.199 0.000 0.664 85 V HN 0.586 nan 8.190 nan 0.000 0.453 86 L N -0.480 120.656 121.223 -0.145 0.000 2.529 86 L HA 0.162 4.466 4.340 -0.060 0.000 0.223 86 L C 0.809 177.649 176.870 -0.050 0.000 1.113 86 L CA 0.515 55.312 54.840 -0.072 0.000 0.861 86 L CB -0.243 41.797 42.059 -0.032 0.000 1.012 86 L HN 0.448 nan 8.230 nan 0.000 0.461 87 D N 1.399 121.731 120.400 -0.113 0.000 2.746 87 D HA -0.247 4.357 4.640 -0.060 0.000 0.241 87 D C 0.144 176.528 176.300 0.140 0.000 1.140 87 D CA 0.682 54.730 54.000 0.080 0.000 0.707 87 D CB -0.275 40.601 40.800 0.128 0.000 1.034 87 D HN 0.387 nan 8.370 nan 0.000 0.423 88 R N 0.654 121.192 120.500 0.062 0.000 2.604 88 R HA 0.302 4.606 4.340 -0.060 0.000 0.261 88 R C -1.108 175.266 176.300 0.122 0.000 1.080 88 R CA -0.836 55.333 56.100 0.115 0.000 0.917 88 R CB 0.776 31.111 30.300 0.058 0.000 1.252 88 R HN 0.071 nan 8.270 nan 0.000 0.456 89 N N 2.262 121.066 118.700 0.174 0.000 2.530 89 N HA 0.292 4.996 4.740 -0.060 0.000 0.273 89 N C -0.240 175.333 175.510 0.105 0.000 1.173 89 N CA -0.077 53.074 53.050 0.168 0.000 0.967 89 N CB 1.897 40.475 38.487 0.152 0.000 1.109 89 N HN 0.418 nan 8.380 nan 0.000 0.453 90 V N -2.395 117.577 119.914 0.097 0.000 3.130 90 V HA 0.924 5.008 4.120 -0.060 0.000 0.310 90 V C -0.629 175.482 176.094 0.028 0.000 1.158 90 V CA -1.211 61.122 62.300 0.055 0.000 1.029 90 V CB 1.483 33.333 31.823 0.045 0.000 1.057 90 V HN 0.690 nan 8.190 nan 0.000 0.436 91 A N 2.465 125.290 122.820 0.008 0.000 2.317 91 A HA 0.916 5.200 4.320 -0.060 0.000 0.327 91 A C -0.603 176.975 177.584 -0.010 0.000 1.178 91 A CA -0.711 51.330 52.037 0.006 0.000 0.817 91 A CB 0.699 19.704 19.000 0.009 0.000 1.189 91 A HN 0.922 nan 8.150 nan 0.000 0.489 92 I N 2.005 122.592 120.570 0.028 0.000 2.439 92 I HA 0.324 4.458 4.170 -0.060 0.000 0.285 92 I C -0.156 176.071 176.117 0.184 0.000 1.021 92 I CA -0.425 60.919 61.300 0.073 0.000 1.091 92 I CB 1.933 40.006 38.000 0.121 0.000 1.242 92 I HN 0.715 nan 8.210 nan 0.000 0.439 93 K N 7.070 127.514 120.400 0.073 0.000 2.235 93 K HA 0.387 4.671 4.320 -0.060 0.000 0.266 93 K C -0.687 175.817 176.600 -0.161 0.000 0.980 93 K CA -0.710 55.590 56.287 0.022 0.000 0.849 93 K CB 1.507 33.984 32.500 -0.038 0.000 1.098 93 K HN 0.470 nan 8.250 nan 0.000 0.445 94 K N 6.167 126.391 120.400 -0.293 0.000 2.213 94 K HA 0.269 4.553 4.320 -0.060 0.000 0.270 94 K C -1.096 175.158 176.600 -0.577 0.000 1.002 94 K CA -0.566 55.251 56.287 -0.782 0.000 0.868 94 K CB 0.693 32.446 32.500 -1.246 0.000 1.093 94 K HN 0.598 nan 8.250 nan 0.000 0.454 95 L N 3.467 124.323 121.223 -0.612 0.000 2.280 95 L HA 0.265 4.569 4.340 -0.060 0.000 0.287 95 L C -0.356 176.191 176.870 -0.538 0.000 1.023 95 L CA -0.676 53.878 54.840 -0.476 0.000 0.819 95 L CB 1.805 43.647 42.059 -0.361 0.000 1.212 95 L HN 0.606 nan 8.230 nan 0.000 0.420 96 S N 3.776 119.171 115.700 -0.509 0.000 2.411 96 S HA 0.317 4.750 4.470 -0.060 0.000 0.294 96 S C 0.094 174.354 174.600 -0.565 0.000 1.115 96 S CA -0.635 57.273 58.200 -0.487 0.000 1.071 96 S CB 0.536 63.505 63.200 -0.385 0.000 0.967 96 S HN 0.578 nan 8.310 nan 0.000 0.488 97 R N 1.453 121.547 120.500 -0.677 0.000 3.059 97 R HA -0.144 4.160 4.340 -0.060 0.000 0.251 97 R C -2.338 173.294 176.300 -1.114 0.000 0.886 97 R CA -0.046 55.374 56.100 -1.133 0.000 0.634 97 R CB -1.523 28.274 30.300 -0.837 0.000 1.282 97 R HN 0.466 nan 8.270 nan 0.000 0.487 98 P HA -0.194 nan 4.420 nan 0.000 0.218 98 P C 0.927 178.000 177.300 -0.379 0.000 1.148 98 P CA 1.347 64.162 63.100 -0.476 0.000 0.822 98 P CB -0.099 31.468 31.700 -0.222 0.000 0.784 99 F N 0.169 120.073 119.950 -0.076 0.000 2.811 99 F HA 0.100 4.590 4.527 -0.060 0.000 0.301 99 F C 2.012 177.814 175.800 0.003 0.000 1.151 99 F CA -0.290 57.708 58.000 -0.004 0.000 1.412 99 F CB -1.870 37.205 39.000 0.124 0.000 1.113 99 F HN -0.002 nan 8.300 nan 0.000 0.579 100 Q N 2.242 121.860 119.800 -0.304 0.000 2.181 100 Q HA -0.167 4.137 4.340 -0.060 0.000 0.205 100 Q C -0.264 175.752 176.000 0.027 0.000 0.980 100 Q CA 1.487 57.226 55.803 -0.106 0.000 0.862 100 Q CB -0.624 27.990 28.738 -0.208 0.000 0.905 100 Q HN 0.684 nan 8.270 nan 0.000 0.429 101 N N -2.183 116.522 118.700 0.008 0.000 2.825 101 N HA 0.051 4.754 4.740 -0.060 0.000 0.253 101 N C -0.243 175.235 175.510 -0.052 0.000 1.426 101 N CA -0.661 52.402 53.050 0.022 0.000 0.851 101 N CB 0.913 39.397 38.487 -0.004 0.000 1.470 101 N HN -0.129 nan 8.380 nan 0.000 0.517 102 Q N -0.252 119.554 119.800 0.010 0.000 2.112 102 Q HA -0.089 4.214 4.340 -0.060 0.000 0.206 102 Q C 1.074 176.970 176.000 -0.174 0.000 0.987 102 Q CA 2.769 58.566 55.803 -0.010 0.000 0.858 102 Q CB -0.678 28.140 28.738 0.133 0.000 0.905 102 Q HN 0.828 nan 8.270 nan 0.000 0.420 103 T N -0.120 114.336 114.554 -0.163 0.000 2.622 103 T HA -0.166 4.148 4.350 -0.060 0.000 0.266 103 T C 1.455 175.985 174.700 -0.284 0.000 1.047 103 T CA 1.544 63.504 62.100 -0.233 0.000 1.159 103 T CB -0.458 68.224 68.868 -0.310 0.000 0.863 103 T HN 0.399 nan 8.240 nan 0.000 0.422 104 H N 0.864 119.798 119.070 -0.227 0.000 2.389 104 H HA 0.188 4.708 4.556 -0.061 0.000 0.299 104 H C 2.566 177.702 175.328 -0.321 0.000 1.081 104 H CA 1.230 57.126 56.048 -0.253 0.000 1.345 104 H CB -0.650 28.955 29.762 -0.262 0.000 1.393 104 H HN 0.398 nan 8.280 nan 0.000 0.520 105 A N 1.135 123.748 122.820 -0.345 0.000 1.873 105 A HA -0.177 4.107 4.320 -0.060 0.000 0.215 105 A C 2.412 179.491 177.584 -0.842 0.000 1.186 105 A CA 1.867 53.501 52.037 -0.671 0.000 0.616 105 A CB -0.262 17.984 19.000 -1.257 0.000 0.823 105 A HN 0.232 nan 8.150 nan 0.000 0.442 106 K N 0.131 120.026 120.400 -0.842 0.000 2.032 106 K HA -0.165 4.119 4.320 -0.060 0.000 0.209 106 K C 2.229 178.739 176.600 -0.150 0.000 1.048 106 K CA 2.004 58.007 56.287 -0.474 0.000 0.927 106 K CB -0.354 32.039 32.500 -0.178 0.000 0.712 106 K HN 0.441 nan 8.250 nan 0.000 0.441 107 R N -0.364 120.056 120.500 -0.133 0.000 2.073 107 R HA -0.108 4.196 4.340 -0.060 0.000 0.234 107 R C 2.090 178.370 176.300 -0.032 0.000 1.134 107 R CA 1.635 57.704 56.100 -0.052 0.000 0.952 107 R CB -0.520 29.752 30.300 -0.046 0.000 0.850 107 R HN 0.262 nan 8.270 nan 0.000 0.433 108 A N -0.028 122.758 122.820 -0.056 0.000 1.902 108 A HA -0.223 4.060 4.320 -0.060 0.000 0.217 108 A C 2.057 179.652 177.584 0.020 0.000 1.181 108 A CA 1.449 53.471 52.037 -0.026 0.000 0.623 108 A CB -0.917 18.059 19.000 -0.040 0.000 0.818 108 A HN 0.646 nan 8.150 nan 0.000 0.443 109 Y N 0.291 120.555 120.300 -0.060 0.000 2.133 109 Y HA -0.194 4.320 4.550 -0.060 0.000 0.287 109 Y C 2.546 178.454 175.900 0.013 0.000 1.134 109 Y CA 2.253 60.372 58.100 0.033 0.000 1.133 109 Y CB -0.408 38.142 38.460 0.151 0.000 0.987 109 Y HN 0.299 nan 8.280 nan 0.000 0.502 110 R N 0.519 121.048 120.500 0.049 0.000 2.103 110 R HA -0.204 4.100 4.340 -0.060 0.000 0.242 110 R C 2.084 178.251 176.300 -0.222 0.000 1.142 110 R CA 2.221 58.281 56.100 -0.068 0.000 0.960 110 R CB -0.295 30.029 30.300 0.041 0.000 0.858 110 R HN 0.524 nan 8.270 nan 0.000 0.439 111 E N 0.260 120.380 120.200 -0.133 0.000 2.072 111 E HA -0.196 4.118 4.350 -0.060 0.000 0.191 111 E C 2.129 178.610 176.600 -0.197 0.000 0.985 111 E CA 1.331 57.657 56.400 -0.124 0.000 0.801 111 E CB -0.122 29.615 29.700 0.062 0.000 0.750 111 E HN 0.342 nan 8.360 nan 0.000 0.452 112 L N 0.559 121.675 121.223 -0.178 0.000 2.012 112 L HA -0.233 4.070 4.340 -0.060 0.000 0.210 112 L C 2.448 179.171 176.870 -0.246 0.000 1.073 112 L CA 0.997 55.732 54.840 -0.175 0.000 0.748 112 L CB -0.325 41.639 42.059 -0.160 0.000 0.891 112 L HN 0.057 nan 8.230 nan 0.000 0.431 113 V N -0.142 119.544 119.914 -0.379 0.000 2.229 113 V HA -0.309 3.775 4.120 -0.060 0.000 0.243 113 V C 2.333 178.242 176.094 -0.309 0.000 1.042 113 V CA 1.848 63.938 62.300 -0.351 0.000 1.000 113 V CB -0.453 31.106 31.823 -0.440 0.000 0.637 113 V HN 0.326 nan 8.190 nan 0.000 0.446 114 L N -0.987 119.974 121.223 -0.437 0.000 2.043 114 L HA -0.295 4.009 4.340 -0.060 0.000 0.212 114 L C 2.508 179.086 176.870 -0.486 0.000 1.075 114 L CA 1.850 56.333 54.840 -0.595 0.000 0.752 114 L CB -0.570 40.770 42.059 -1.198 0.000 0.891 114 L HN 0.341 nan 8.230 nan 0.000 0.432 115 M N -0.618 118.750 119.600 -0.385 0.000 2.706 115 M HA -0.190 4.254 4.480 -0.060 0.000 0.253 115 M C 1.449 177.738 176.300 -0.019 0.000 1.063 115 M CA 1.527 56.794 55.300 -0.055 0.000 1.067 115 M CB -0.086 32.537 32.600 0.038 0.000 1.423 115 M HN 0.204 nan 8.290 nan 0.000 0.530 116 K N -2.180 118.172 120.400 -0.079 0.000 2.412 116 K HA 0.169 4.453 4.320 -0.060 0.000 0.202 116 K C 0.868 177.451 176.600 -0.029 0.000 1.102 116 K CA -0.062 56.202 56.287 -0.039 0.000 1.027 116 K CB 0.705 33.170 32.500 -0.058 0.000 0.931 116 K HN 0.228 nan 8.250 nan 0.000 0.557 117 C N 2.113 121.377 119.300 -0.059 0.000 2.589 117 C HA 0.246 4.669 4.460 -0.060 0.000 0.307 117 C C 0.315 175.316 174.990 0.018 0.000 1.328 117 C CA -0.647 58.349 59.018 -0.037 0.000 1.742 117 C CB -1.021 26.670 27.740 -0.082 0.000 2.037 117 C HN 0.171 nan 8.230 nan 0.000 0.592 118 V N -0.851 119.115 119.914 0.086 0.000 2.971 118 V HA 0.727 4.810 4.120 -0.060 0.000 0.309 118 V C -1.203 175.037 176.094 0.242 0.000 1.130 118 V CA -0.648 61.791 62.300 0.231 0.000 0.964 118 V CB 2.181 34.193 31.823 0.315 0.000 1.029 118 V HN 0.108 nan 8.190 nan 0.000 0.427 119 N N 1.625 120.529 118.700 0.340 0.000 2.732 119 N HA 0.407 5.111 4.740 -0.060 0.000 0.247 119 N C -1.383 174.132 175.510 0.007 0.000 1.305 119 N CA -0.283 52.857 53.050 0.150 0.000 0.762 119 N CB 0.669 39.224 38.487 0.114 0.000 1.361 119 N HN 1.097 nan 8.380 nan 0.000 0.545 120 H N 1.805 120.783 119.070 -0.154 0.000 3.026 120 H HA 0.217 4.736 4.556 -0.061 0.000 0.352 120 H C 0.191 175.420 175.328 -0.166 0.000 1.090 120 H CA -0.425 55.434 56.048 -0.314 0.000 1.268 120 H CB 1.612 30.974 29.762 -0.666 0.000 1.816 120 H HN 0.507 nan 8.280 nan 0.000 0.518 121 K N 2.336 122.563 120.400 -0.289 0.000 2.360 121 K HA -0.073 4.211 4.320 -0.060 0.000 0.201 121 K C 0.133 176.753 176.600 0.032 0.000 1.046 121 K CA 1.740 57.961 56.287 -0.108 0.000 0.945 121 K CB 0.085 32.485 32.500 -0.167 0.000 0.750 121 K HN 0.364 nan 8.250 nan 0.000 0.464 122 N N 0.226 119.112 118.700 0.309 0.000 2.270 122 N HA 0.138 4.842 4.740 -0.060 0.000 0.198 122 N C -0.782 174.708 175.510 -0.033 0.000 1.117 122 N CA -0.175 52.918 53.050 0.072 0.000 0.845 122 N CB 0.463 38.935 38.487 -0.026 0.000 0.980 122 N HN 0.063 nan 8.380 nan 0.000 0.486 123 I N 1.218 121.804 120.570 0.026 0.000 2.509 123 I HA 0.273 4.407 4.170 -0.060 0.000 0.293 123 I C 0.360 176.481 176.117 0.006 0.000 1.020 123 I CA -1.395 59.889 61.300 -0.028 0.000 1.088 123 I CB 1.644 39.677 38.000 0.055 0.000 1.267 123 I HN 0.031 nan 8.210 nan 0.000 0.430 124 I N 4.038 124.581 120.570 -0.044 0.000 3.017 124 I HA -0.124 4.010 4.170 -0.060 0.000 0.310 124 I C 0.213 176.377 176.117 0.079 0.000 1.220 124 I CA 1.107 62.409 61.300 0.003 0.000 1.450 124 I CB 0.598 38.589 38.000 -0.015 0.000 1.317 124 I HN 0.664 nan 8.210 nan 0.000 0.570 125 S N 7.494 123.230 115.700 0.061 0.000 2.614 125 S HA 0.508 4.942 4.470 -0.060 0.000 0.288 125 S C -0.721 173.913 174.600 0.058 0.000 1.137 125 S CA -0.899 57.343 58.200 0.069 0.000 0.992 125 S CB 1.009 64.237 63.200 0.046 0.000 1.026 125 S HN 0.566 nan 8.310 nan 0.000 0.486 126 L N 5.219 126.480 121.223 0.062 0.000 2.326 126 L HA 0.343 4.647 4.340 -0.060 0.000 0.278 126 L C 0.417 177.323 176.870 0.060 0.000 1.092 126 L CA -0.662 54.211 54.840 0.056 0.000 0.810 126 L CB 0.948 43.038 42.059 0.053 0.000 1.153 126 L HN 0.631 nan 8.230 nan 0.000 0.439 127 L N 2.274 123.538 121.223 0.069 0.000 2.298 127 L HA 0.252 4.555 4.340 -0.060 0.000 0.209 127 L C 0.360 177.302 176.870 0.120 0.000 1.084 127 L CA 1.013 55.905 54.840 0.087 0.000 0.816 127 L CB -0.652 41.465 42.059 0.097 0.000 0.967 127 L HN 0.668 nan 8.230 nan 0.000 0.460 128 N N -2.162 116.621 118.700 0.138 0.000 3.127 128 N HA 0.401 5.105 4.740 -0.060 0.000 0.239 128 N C -1.840 173.779 175.510 0.181 0.000 1.407 128 N CA -0.244 52.927 53.050 0.202 0.000 0.891 128 N CB 1.973 40.663 38.487 0.338 0.000 1.447 128 N HN -0.296 nan 8.380 nan 0.000 0.507 129 V N 2.297 122.343 119.914 0.220 0.000 2.817 129 V HA 0.915 4.999 4.120 -0.060 0.000 0.303 129 V C -1.812 174.440 176.094 0.263 0.000 1.151 129 V CA -0.466 61.908 62.300 0.122 0.000 0.929 129 V CB 0.975 32.830 31.823 0.053 0.000 1.030 129 V HN 0.677 nan 8.190 nan 0.000 0.427 130 F N 2.360 122.432 119.950 0.204 0.000 2.773 130 F HA 0.876 5.367 4.527 -0.060 0.000 0.314 130 F C -0.895 175.106 175.800 0.335 0.000 1.160 130 F CA -0.389 57.760 58.000 0.248 0.000 0.920 130 F CB 1.639 40.816 39.000 0.296 0.000 1.323 130 F HN 0.604 nan 8.300 nan 0.000 0.457 131 T N 0.808 115.699 114.554 0.562 0.000 2.886 131 T HA 0.560 4.874 4.350 -0.060 0.000 0.292 131 T C -2.542 172.359 174.700 0.333 0.000 1.012 131 T CA -1.912 60.478 62.100 0.484 0.000 0.982 131 T CB 1.933 71.114 68.868 0.522 0.000 1.018 131 T HN 0.480 nan 8.240 nan 0.000 0.451 132 P HA 0.087 nan 4.420 nan 0.000 0.225 132 P C -0.187 176.925 177.300 -0.313 0.000 1.156 132 P CA 0.488 63.162 63.100 -0.710 0.000 0.787 132 P CB 0.173 31.529 31.700 -0.574 0.000 0.802 133 Q N -0.172 119.646 119.800 0.029 0.000 2.314 133 Q HA 0.142 4.446 4.340 -0.060 0.000 0.258 133 Q C 1.113 177.216 176.000 0.171 0.000 0.954 133 Q CA 0.415 56.282 55.803 0.106 0.000 0.890 133 Q CB 0.609 29.467 28.738 0.201 0.000 1.210 133 Q HN 0.083 nan 8.270 nan 0.000 0.410 134 K N 0.245 120.714 120.400 0.115 0.000 2.186 134 K HA 0.018 4.302 4.320 -0.060 0.000 0.202 134 K C 0.507 177.200 176.600 0.156 0.000 1.052 134 K CA 1.039 57.407 56.287 0.134 0.000 0.965 134 K CB 0.291 32.844 32.500 0.088 0.000 0.746 134 K HN 0.749 nan 8.250 nan 0.000 0.457 135 T N -1.871 112.733 114.554 0.084 0.000 2.908 135 T HA 0.247 4.560 4.350 -0.060 0.000 0.290 135 T C 0.701 175.238 174.700 -0.271 0.000 1.034 135 T CA -0.955 61.137 62.100 -0.013 0.000 1.010 135 T CB 1.797 70.650 68.868 -0.025 0.000 1.068 135 T HN -0.051 nan 8.240 nan 0.000 0.481 136 L N 0.733 121.599 121.223 -0.594 0.000 2.079 136 L HA 0.026 4.330 4.340 -0.060 0.000 0.210 136 L C 2.356 178.999 176.870 -0.378 0.000 1.081 136 L CA 2.046 56.317 54.840 -0.949 0.000 0.752 136 L CB -1.008 40.640 42.059 -0.684 0.000 0.896 136 L HN 0.862 nan 8.230 nan 0.000 0.433 137 E N 0.298 120.367 120.200 -0.217 0.000 2.110 137 E HA -0.197 4.117 4.350 -0.060 0.000 0.193 137 E C 2.040 178.593 176.600 -0.078 0.000 0.988 137 E CA 1.688 58.013 56.400 -0.125 0.000 0.804 137 E CB -0.096 29.556 29.700 -0.080 0.000 0.745 137 E HN 0.720 nan 8.360 nan 0.000 0.458 138 E N -0.826 119.344 120.200 -0.050 0.000 2.442 138 E HA -0.017 4.297 4.350 -0.060 0.000 0.195 138 E C -0.067 176.565 176.600 0.054 0.000 1.030 138 E CA -0.443 55.958 56.400 0.001 0.000 0.869 138 E CB -0.102 29.607 29.700 0.015 0.000 0.857 138 E HN 0.132 nan 8.360 nan 0.000 0.505 139 F N 2.509 122.370 119.950 -0.148 0.000 2.580 139 F HA -0.155 4.335 4.527 -0.061 0.000 0.398 139 F C 0.917 176.770 175.800 0.088 0.000 1.023 139 F CA 0.921 58.881 58.000 -0.067 0.000 1.188 139 F CB 0.363 39.209 39.000 -0.255 0.000 1.005 139 F HN -0.094 nan 8.300 nan 0.000 0.546 140 Q N 2.329 121.918 119.800 -0.353 0.000 2.563 140 Q HA 0.141 4.445 4.340 -0.060 0.000 0.236 140 Q C -0.647 175.012 176.000 -0.568 0.000 0.792 140 Q CA -0.104 55.496 55.803 -0.339 0.000 0.960 140 Q CB 0.807 29.460 28.738 -0.141 0.000 1.304 140 Q HN 0.548 nan 8.270 nan 0.000 0.566 141 D N 0.673 120.820 120.400 -0.421 0.000 2.340 141 D HA 0.463 5.066 4.640 -0.060 0.000 0.240 141 D C -0.891 175.300 176.300 -0.182 0.000 1.001 141 D CA -0.386 53.386 54.000 -0.380 0.000 0.888 141 D CB 3.028 43.623 40.800 -0.342 0.000 1.310 141 D HN -0.178 nan 8.370 nan 0.000 0.474 142 V N 1.783 121.493 119.914 -0.340 0.000 2.588 142 V HA 0.323 4.407 4.120 -0.060 0.000 0.304 142 V C -1.209 174.541 176.094 -0.573 0.000 1.042 142 V CA -0.743 61.440 62.300 -0.195 0.000 0.877 142 V CB 1.361 33.161 31.823 -0.038 0.000 0.996 142 V HN 0.418 nan 8.190 nan 0.000 0.425 143 Y N 4.679 124.693 120.300 -0.478 0.000 2.335 143 Y HA 0.692 5.206 4.550 -0.061 0.000 0.338 143 Y C -0.067 175.502 175.900 -0.553 0.000 0.977 143 Y CA -0.634 57.056 58.100 -0.684 0.000 1.114 143 Y CB 1.717 39.391 38.460 -1.309 0.000 1.182 143 Y HN 0.398 nan 8.280 nan 0.000 0.463 144 L N 4.379 125.477 121.223 -0.208 0.000 2.346 144 L HA 0.769 5.072 4.340 -0.060 0.000 0.276 144 L C -1.006 175.829 176.870 -0.059 0.000 1.006 144 L CA -1.164 53.612 54.840 -0.107 0.000 0.817 144 L CB 1.790 43.804 42.059 -0.076 0.000 1.272 144 L HN 0.309 nan 8.230 nan 0.000 0.421 145 V N 3.993 123.898 119.914 -0.014 0.000 2.540 145 V HA 0.610 4.693 4.120 -0.060 0.000 0.302 145 V C -0.073 176.033 176.094 0.019 0.000 1.035 145 V CA -0.494 61.797 62.300 -0.015 0.000 0.873 145 V CB 1.797 33.612 31.823 -0.014 0.000 0.992 145 V HN 0.875 nan 8.190 nan 0.000 0.428 146 M N 1.061 120.668 119.600 0.011 0.000 2.716 146 M HA 0.693 5.137 4.480 -0.060 0.000 0.278 146 M C -0.487 175.828 176.300 0.026 0.000 1.281 146 M CA -0.786 54.529 55.300 0.025 0.000 0.814 146 M CB 2.047 34.658 32.600 0.019 0.000 1.719 146 M HN 0.515 nan 8.290 nan 0.000 0.457 147 E N 1.251 121.469 120.200 0.029 0.000 2.502 147 E HA 0.102 4.416 4.350 -0.060 0.000 0.261 147 E C -1.347 175.268 176.600 0.024 0.000 0.974 147 E CA -0.298 56.120 56.400 0.030 0.000 0.936 147 E CB 0.750 30.464 29.700 0.023 0.000 0.926 147 E HN 0.589 nan 8.360 nan 0.000 0.459 148 L N 5.843 127.086 121.223 0.033 0.000 2.361 148 L HA 0.153 4.456 4.340 -0.060 0.000 0.278 148 L C -0.459 176.423 176.870 0.020 0.000 1.113 148 L CA 0.218 55.075 54.840 0.028 0.000 0.849 148 L CB 0.643 42.728 42.059 0.043 0.000 1.155 148 L HN 0.566 nan 8.230 nan 0.000 0.452 149 M N 3.170 122.776 119.600 0.009 0.000 2.471 149 M HA 0.257 4.700 4.480 -0.060 0.000 0.309 149 M C 0.701 177.002 176.300 0.002 0.000 1.186 149 M CA -0.318 54.982 55.300 0.001 0.000 1.008 149 M CB 0.987 33.580 32.600 -0.012 0.000 1.551 149 M HN 0.535 nan 8.290 nan 0.000 0.477 150 D N 0.489 120.888 120.400 -0.001 0.000 2.249 150 D HA 0.288 4.892 4.640 -0.060 0.000 0.205 150 D C 0.246 176.543 176.300 -0.004 0.000 0.962 150 D CA 0.724 54.724 54.000 0.000 0.000 0.860 150 D CB 0.628 41.429 40.800 0.001 0.000 0.955 150 D HN 0.607 nan 8.370 nan 0.000 0.505 151 A N 0.427 123.241 122.820 -0.011 0.000 2.586 151 A HA 0.458 4.742 4.320 -0.060 0.000 0.290 151 A C -1.214 176.357 177.584 -0.023 0.000 1.086 151 A CA -0.874 51.155 52.037 -0.013 0.000 0.665 151 A CB 1.067 20.060 19.000 -0.011 0.000 1.279 151 A HN 0.111 nan 8.150 nan 0.000 0.423 152 N N -0.712 117.975 118.700 -0.023 0.000 2.502 152 N HA 0.489 5.193 4.740 -0.060 0.000 0.280 152 N C 0.340 175.826 175.510 -0.040 0.000 1.223 152 N CA -0.730 52.298 53.050 -0.035 0.000 0.966 152 N CB 0.334 38.802 38.487 -0.031 0.000 1.203 152 N HN 0.450 nan 8.380 nan 0.000 0.565 153 L N 0.010 121.197 121.223 -0.059 0.000 2.291 153 L HA 0.078 4.382 4.340 -0.060 0.000 0.214 153 L C 1.628 178.474 176.870 -0.041 0.000 1.120 153 L CA 1.027 55.829 54.840 -0.064 0.000 0.799 153 L CB -0.716 41.283 42.059 -0.101 0.000 0.925 153 L HN 0.782 nan 8.230 nan 0.000 0.446 154 C N -0.876 118.406 119.300 -0.031 0.000 2.413 154 C HA -0.204 4.220 4.460 -0.060 0.000 0.276 154 C C 2.687 177.682 174.990 0.008 0.000 1.248 154 C CA 0.900 59.917 59.018 -0.001 0.000 1.742 154 C CB -0.832 26.916 27.740 0.012 0.000 2.017 154 C HN 0.591 nan 8.230 nan 0.000 0.481 155 Q N -0.096 119.704 119.800 0.000 0.000 2.079 155 Q HA -0.128 4.176 4.340 -0.060 0.000 0.200 155 Q C 2.331 178.334 176.000 0.006 0.000 0.974 155 Q CA 1.331 57.135 55.803 0.003 0.000 0.840 155 Q CB -0.285 28.452 28.738 -0.003 0.000 0.898 155 Q HN 0.557 nan 8.270 nan 0.000 0.430 156 V N 1.150 121.063 119.914 -0.001 0.000 2.490 156 V HA -0.251 3.833 4.120 -0.060 0.000 0.250 156 V C 2.083 178.194 176.094 0.028 0.000 1.061 156 V CA 1.437 63.740 62.300 0.005 0.000 1.064 156 V CB -0.404 31.411 31.823 -0.013 0.000 0.670 156 V HN 0.362 nan 8.190 nan 0.000 0.461 157 I N -0.511 120.075 120.570 0.027 0.000 2.361 157 I HA -0.278 3.856 4.170 -0.060 0.000 0.251 157 I C 2.463 178.677 176.117 0.162 0.000 1.133 157 I CA 1.428 62.761 61.300 0.055 0.000 1.413 157 I CB -0.163 37.854 38.000 0.028 0.000 1.073 157 I HN 0.376 nan 8.210 nan 0.000 0.424 158 Q N 0.342 120.198 119.800 0.094 0.000 2.472 158 Q HA 0.002 4.306 4.340 -0.060 0.000 0.208 158 Q C 0.537 176.528 176.000 -0.015 0.000 0.958 158 Q CA 0.418 56.257 55.803 0.059 0.000 0.932 158 Q CB 0.138 28.883 28.738 0.012 0.000 1.007 158 Q HN 0.544 nan 8.270 nan 0.000 0.508 159 M N -1.657 117.959 119.600 0.027 0.000 2.777 159 M HA 0.470 4.913 4.480 -0.060 0.000 0.307 159 M C -0.867 175.457 176.300 0.040 0.000 1.228 159 M CA -0.821 54.459 55.300 -0.032 0.000 0.871 159 M CB 1.579 34.173 32.600 -0.010 0.000 1.721 159 M HN -0.265 nan 8.290 nan 0.000 0.487 160 E N 1.578 121.765 120.200 -0.022 0.000 2.259 160 E HA 0.543 4.857 4.350 -0.060 0.000 0.281 160 E C -1.314 175.314 176.600 0.048 0.000 1.027 160 E CA -0.377 56.055 56.400 0.054 0.000 0.838 160 E CB 1.630 31.323 29.700 -0.011 0.000 1.066 160 E HN 0.493 nan 8.360 nan 0.000 0.401 161 L N 3.045 124.296 121.223 0.048 0.000 2.333 161 L HA 0.313 4.617 4.340 -0.060 0.000 0.269 161 L C 0.387 177.247 176.870 -0.016 0.000 1.010 161 L CA -1.038 53.814 54.840 0.021 0.000 0.818 161 L CB 1.366 43.440 42.059 0.025 0.000 1.306 161 L HN 0.593 nan 8.230 nan 0.000 0.430 162 D N -0.651 119.758 120.400 0.015 0.000 2.411 162 D HA 0.038 4.641 4.640 -0.060 0.000 0.251 162 D C 0.535 176.849 176.300 0.023 0.000 1.201 162 D CA -0.409 53.604 54.000 0.021 0.000 0.996 162 D CB 0.860 41.718 40.800 0.097 0.000 1.101 162 D HN 0.503 nan 8.370 nan 0.000 0.504 163 H N -0.588 118.613 119.070 0.218 0.000 2.423 163 H HA -0.090 4.434 4.556 -0.053 0.000 0.297 163 H C 1.739 177.183 175.328 0.194 0.000 1.075 163 H CA 1.067 57.257 56.048 0.237 0.000 1.342 163 H CB 0.298 30.207 29.762 0.245 0.000 1.395 163 H HN 0.643 nan 8.280 nan 0.000 0.530 164 E N 1.442 121.848 120.200 0.343 0.000 2.051 164 E HA -0.160 4.153 4.350 -0.060 0.000 0.192 164 E C 2.180 179.008 176.600 0.381 0.000 0.991 164 E CA 0.739 57.392 56.400 0.422 0.000 0.799 164 E CB 0.188 30.091 29.700 0.338 0.000 0.748 164 E HN 0.404 nan 8.360 nan 0.000 0.449 165 R N -0.115 120.517 120.500 0.220 0.000 2.062 165 R HA -0.065 4.239 4.340 -0.060 0.000 0.229 165 R C 2.556 178.931 176.300 0.125 0.000 1.128 165 R CA 1.456 57.643 56.100 0.145 0.000 0.960 165 R CB -0.328 30.029 30.300 0.095 0.000 0.855 165 R HN 0.275 nan 8.270 nan 0.000 0.432 166 M N 0.969 120.650 119.600 0.134 0.000 2.065 166 M HA -0.216 4.228 4.480 -0.060 0.000 0.259 166 M C 2.379 178.782 176.300 0.172 0.000 1.069 166 M CA 2.303 57.685 55.300 0.138 0.000 1.110 166 M CB -0.114 32.595 32.600 0.181 0.000 1.328 166 M HN 0.207 nan 8.290 nan 0.000 0.405 167 S N -0.573 115.236 115.700 0.183 0.000 2.368 167 S HA -0.236 4.198 4.470 -0.060 0.000 0.225 167 S C 1.918 176.636 174.600 0.197 0.000 1.030 167 S CA 1.319 59.602 58.200 0.139 0.000 0.999 167 S CB -1.165 61.972 63.200 -0.105 0.000 0.844 167 S HN 0.671 nan 8.310 nan 0.000 0.459 168 Y N 2.646 122.849 120.300 -0.162 0.000 2.145 168 Y HA 0.015 4.527 4.550 -0.063 0.000 0.286 168 Y C 2.054 177.791 175.900 -0.271 0.000 1.145 168 Y CA 1.154 58.810 58.100 -0.741 0.000 1.148 168 Y CB -0.737 37.101 38.460 -1.037 0.000 0.981 168 Y HN 0.246 nan 8.280 nan 0.000 0.507 169 L N -0.765 120.300 121.223 -0.264 0.000 1.989 169 L HA -0.292 4.011 4.340 -0.060 0.000 0.211 169 L C 2.549 179.301 176.870 -0.196 0.000 1.071 169 L CA 1.608 56.286 54.840 -0.270 0.000 0.749 169 L CB -0.894 41.087 42.059 -0.130 0.000 0.890 169 L HN 0.238 nan 8.230 nan 0.000 0.431 170 L N -1.490 119.698 121.223 -0.059 0.000 2.046 170 L HA -0.279 4.025 4.340 -0.060 0.000 0.208 170 L C 2.689 179.560 176.870 0.000 0.000 1.077 170 L CA 1.388 56.226 54.840 -0.003 0.000 0.747 170 L CB -0.777 41.349 42.059 0.111 0.000 0.896 170 L HN 0.222 nan 8.230 nan 0.000 0.432 171 Y N 1.021 121.281 120.300 -0.066 0.000 2.151 171 Y HA -0.331 4.184 4.550 -0.059 0.000 0.284 171 Y C 2.605 178.423 175.900 -0.136 0.000 1.166 171 Y CA 1.813 59.895 58.100 -0.030 0.000 1.163 171 Y CB -0.368 38.117 38.460 0.041 0.000 0.974 171 Y HN 0.213 nan 8.280 nan 0.000 0.511 172 Q N -0.565 118.961 119.800 -0.457 0.000 2.119 172 Q HA -0.164 4.139 4.340 -0.060 0.000 0.201 172 Q C 2.360 178.132 176.000 -0.381 0.000 0.972 172 Q CA 1.800 57.285 55.803 -0.530 0.000 0.847 172 Q CB -0.180 28.251 28.738 -0.512 0.000 0.903 172 Q HN 0.559 nan 8.270 nan 0.000 0.433 173 M N 0.274 119.701 119.600 -0.288 0.000 2.108 173 M HA -0.208 4.236 4.480 -0.060 0.000 0.261 173 M C 2.075 178.227 176.300 -0.247 0.000 1.066 173 M CA 1.484 56.639 55.300 -0.242 0.000 1.107 173 M CB -0.304 32.185 32.600 -0.186 0.000 1.356 173 M HN 0.212 nan 8.290 nan 0.000 0.406 174 L N -0.898 120.192 121.223 -0.222 0.000 2.083 174 L HA -0.239 4.064 4.340 -0.060 0.000 0.209 174 L C 2.609 179.324 176.870 -0.258 0.000 1.083 174 L CA 0.974 55.703 54.840 -0.184 0.000 0.752 174 L CB -0.691 41.321 42.059 -0.078 0.000 0.899 174 L HN 0.449 nan 8.230 nan 0.000 0.433 175 C N -0.104 118.961 119.300 -0.392 0.000 2.436 175 C HA -0.104 4.320 4.460 -0.060 0.000 0.277 175 C C 2.949 177.659 174.990 -0.466 0.000 1.241 175 C CA 0.864 59.648 59.018 -0.390 0.000 1.721 175 C CB -1.576 25.909 27.740 -0.425 0.000 2.043 175 C HN 0.703 nan 8.230 nan 0.000 0.472 176 G N 0.583 109.091 108.800 -0.487 0.000 2.476 176 G HA2 -0.226 3.697 3.960 -0.060 0.000 0.218 176 G HA3 -0.226 3.697 3.960 -0.060 0.000 0.218 176 G C 1.453 176.150 174.900 -0.338 0.000 1.164 176 G CA 1.125 45.933 45.100 -0.487 0.000 0.768 176 G HN 0.549 nan 8.290 nan 0.000 0.560 177 I N 0.547 120.926 120.570 -0.319 0.000 2.179 177 I HA -0.130 4.004 4.170 -0.060 0.000 0.242 177 I C 2.653 178.456 176.117 -0.523 0.000 1.088 177 I CA 1.539 62.600 61.300 -0.398 0.000 1.357 177 I CB -0.148 37.628 38.000 -0.373 0.000 1.051 177 I HN 0.125 nan 8.210 nan 0.000 0.409 178 K N 0.723 120.930 120.400 -0.321 0.000 2.044 178 K HA -0.301 3.982 4.320 -0.060 0.000 0.210 178 K C 2.169 178.736 176.600 -0.055 0.000 1.049 178 K CA 1.921 58.124 56.287 -0.141 0.000 0.927 178 K CB -0.486 31.982 32.500 -0.053 0.000 0.713 178 K HN 0.332 nan 8.250 nan 0.000 0.443 179 H N -0.040 118.905 119.070 -0.208 0.000 2.321 179 H HA 0.002 4.521 4.556 -0.061 0.000 0.300 179 H C 1.744 177.050 175.328 -0.036 0.000 1.087 179 H CA 2.226 58.198 56.048 -0.127 0.000 1.319 179 H CB -0.168 29.425 29.762 -0.282 0.000 1.379 179 H HN 0.168 nan 8.280 nan 0.000 0.501 180 L N -0.730 120.468 121.223 -0.042 0.000 2.042 180 L HA -0.243 4.060 4.340 -0.060 0.000 0.210 180 L C 2.372 179.304 176.870 0.103 0.000 1.076 180 L CA 1.825 56.683 54.840 0.030 0.000 0.749 180 L CB -0.684 41.422 42.059 0.079 0.000 0.893 180 L HN 0.541 nan 8.230 nan 0.000 0.432 181 H N -0.773 118.311 119.070 0.023 0.000 2.387 181 H HA -0.148 4.372 4.556 -0.061 0.000 0.299 181 H C 2.579 177.912 175.328 0.007 0.000 1.090 181 H CA 1.190 57.259 56.048 0.035 0.000 1.332 181 H CB 0.101 29.893 29.762 0.050 0.000 1.386 181 H HN 0.435 nan 8.280 nan 0.000 0.516 182 S N 0.787 116.546 115.700 0.098 0.000 2.399 182 S HA -0.092 4.342 4.470 -0.060 0.000 0.231 182 S C 2.003 176.596 174.600 -0.010 0.000 1.022 182 S CA 0.787 59.005 58.200 0.029 0.000 0.983 182 S CB -0.056 63.136 63.200 -0.012 0.000 0.803 182 S HN 0.408 nan 8.310 nan 0.000 0.480 183 A N 0.331 123.124 122.820 -0.045 0.000 2.415 183 A HA 0.630 4.914 4.320 -0.060 0.000 0.248 183 A C 1.526 179.119 177.584 0.014 0.000 1.299 183 A CA 0.232 52.247 52.037 -0.038 0.000 0.899 183 A CB -1.191 17.759 19.000 -0.084 0.000 0.997 183 A HN 1.506 nan 8.150 nan 0.000 0.506 184 G N -0.449 108.379 108.800 0.048 0.000 2.153 184 G HA2 -0.243 3.681 3.960 -0.060 0.000 0.252 184 G HA3 -0.243 3.681 3.960 -0.060 0.000 0.252 184 G C 0.051 175.008 174.900 0.096 0.000 0.994 184 G CA 0.473 45.611 45.100 0.062 0.000 0.698 184 G HN 0.548 nan 8.290 nan 0.000 0.521 185 I N 1.090 121.740 120.570 0.133 0.000 2.297 185 I HA 0.426 4.559 4.170 -0.060 0.000 0.291 185 I C 0.427 176.709 176.117 0.275 0.000 1.033 185 I CA -0.649 60.754 61.300 0.171 0.000 1.253 185 I CB 1.056 39.161 38.000 0.175 0.000 1.396 185 I HN -0.023 nan 8.210 nan 0.000 0.476 186 I N 6.013 126.726 120.570 0.238 0.000 2.359 186 I HA 0.156 4.290 4.170 -0.060 0.000 0.284 186 I C 1.362 177.602 176.117 0.205 0.000 1.018 186 I CA -0.491 60.972 61.300 0.272 0.000 1.173 186 I CB 0.972 39.100 38.000 0.214 0.000 1.326 186 I HN 0.665 nan 8.210 nan 0.000 0.462 187 H N 7.210 126.368 119.070 0.146 0.000 2.251 187 H HA -0.130 4.390 4.556 -0.060 0.000 0.294 187 H C 1.173 176.517 175.328 0.026 0.000 1.078 187 H CA 2.272 58.367 56.048 0.079 0.000 1.246 187 H CB 0.371 30.158 29.762 0.042 0.000 1.358 187 H HN 0.579 nan 8.280 nan 0.000 0.488 188 R N -0.803 119.839 120.500 0.236 0.000 3.977 188 R HA -0.201 4.103 4.340 -0.060 0.000 0.428 188 R C -0.313 176.101 176.300 0.190 0.000 1.079 188 R CA 1.218 57.375 56.100 0.094 0.000 1.269 188 R CB -1.381 28.841 30.300 -0.130 0.000 1.856 188 R HN 0.371 nan 8.270 nan 0.000 0.551 189 D N 0.093 120.734 120.400 0.402 0.000 2.865 189 D HA 0.241 4.845 4.640 -0.060 0.000 0.347 189 D C -0.459 175.983 176.300 0.236 0.000 1.498 189 D CA -0.199 53.983 54.000 0.303 0.000 0.787 189 D CB 0.380 41.308 40.800 0.214 0.000 1.190 189 D HN 0.082 nan 8.370 nan 0.000 0.445 190 L N 1.607 122.814 121.223 -0.028 0.000 2.453 190 L HA 0.231 4.534 4.340 -0.060 0.000 0.272 190 L C 0.656 177.420 176.870 -0.176 0.000 1.182 190 L CA 0.578 55.235 54.840 -0.304 0.000 0.858 190 L CB 0.452 42.283 42.059 -0.379 0.000 1.120 190 L HN 0.089 nan 8.230 nan 0.000 0.474 191 K N 2.076 122.308 120.400 -0.281 0.000 2.556 191 K HA 0.456 4.740 4.320 -0.060 0.000 0.274 191 K C -2.733 173.601 176.600 -0.443 0.000 0.966 191 K CA -1.680 54.291 56.287 -0.527 0.000 0.865 191 K CB 1.801 34.154 32.500 -0.245 0.000 1.444 191 K HN -0.028 nan 8.250 nan 0.000 0.433 192 P HA -0.220 nan 4.420 nan 0.000 0.216 192 P C 1.255 178.463 177.300 -0.154 0.000 1.150 192 P CA 1.656 64.586 63.100 -0.282 0.000 0.837 192 P CB 0.041 31.613 31.700 -0.215 0.000 0.786 193 S N -1.672 113.963 115.700 -0.108 0.000 2.474 193 S HA -0.066 4.368 4.470 -0.060 0.000 0.235 193 S C 1.489 176.054 174.600 -0.059 0.000 0.997 193 S CA 0.866 59.037 58.200 -0.047 0.000 0.949 193 S CB -1.026 62.176 63.200 0.003 0.000 0.766 193 S HN 0.059 nan 8.310 nan 0.000 0.517 194 N N 0.958 119.604 118.700 -0.089 0.000 2.279 194 N HA 0.423 5.127 4.740 -0.060 0.000 0.226 194 N C -0.818 174.624 175.510 -0.114 0.000 1.126 194 N CA 0.068 53.068 53.050 -0.084 0.000 0.846 194 N CB 0.365 38.814 38.487 -0.062 0.000 1.050 194 N HN 0.510 nan 8.380 nan 0.000 0.502 195 I N 0.682 121.178 120.570 -0.122 0.000 2.498 195 I HA 0.326 4.460 4.170 -0.060 0.000 0.290 195 I C -0.270 175.787 176.117 -0.101 0.000 1.032 195 I CA -1.134 60.087 61.300 -0.132 0.000 1.073 195 I CB 2.142 40.045 38.000 -0.162 0.000 1.251 195 I HN -0.283 nan 8.210 nan 0.000 0.426 196 V N 4.460 124.320 119.914 -0.090 0.000 2.960 196 V HA 0.891 4.975 4.120 -0.060 0.000 0.315 196 V C -0.324 175.728 176.094 -0.070 0.000 1.087 196 V CA -0.764 61.496 62.300 -0.068 0.000 0.982 196 V CB 1.806 33.599 31.823 -0.050 0.000 1.039 196 V HN 0.567 nan 8.190 nan 0.000 0.437 197 V N -0.446 119.435 119.914 -0.054 0.000 3.040 197 V HA 0.741 4.824 4.120 -0.060 0.000 0.312 197 V C -0.626 175.451 176.094 -0.028 0.000 1.115 197 V CA -0.862 61.407 62.300 -0.051 0.000 0.998 197 V CB 2.009 33.799 31.823 -0.054 0.000 1.042 197 V HN 1.031 nan 8.190 nan 0.000 0.433 198 K N 1.020 121.408 120.400 -0.020 0.000 2.185 198 K HA 0.539 4.823 4.320 -0.060 0.000 0.240 198 K C 1.068 177.670 176.600 0.004 0.000 0.983 198 K CA -0.436 55.848 56.287 -0.004 0.000 0.873 198 K CB 1.932 34.433 32.500 0.002 0.000 1.118 198 K HN 0.758 nan 8.250 nan 0.000 0.441 199 S N 1.446 117.150 115.700 0.008 0.000 2.387 199 S HA -0.173 4.260 4.470 -0.060 0.000 0.230 199 S C 1.009 175.619 174.600 0.016 0.000 1.035 199 S CA 2.047 60.254 58.200 0.011 0.000 1.014 199 S CB -0.287 62.919 63.200 0.010 0.000 0.836 199 S HN 0.712 nan 8.310 nan 0.000 0.466 200 D N -0.669 119.744 120.400 0.021 0.000 2.324 200 D HA 0.108 4.712 4.640 -0.060 0.000 0.235 200 D C 0.678 177.013 176.300 0.059 0.000 1.095 200 D CA 0.006 54.023 54.000 0.027 0.000 0.871 200 D CB -0.847 39.968 40.800 0.024 0.000 0.906 200 D HN 0.301 nan 8.370 nan 0.000 0.522 201 C N -0.089 119.245 119.300 0.057 0.000 4.933 201 C HA -0.194 4.230 4.460 -0.060 0.000 0.249 201 C C 0.904 175.933 174.990 0.064 0.000 1.406 201 C CA 0.994 60.064 59.018 0.087 0.000 1.505 201 C CB -2.752 25.097 27.740 0.182 0.000 1.870 201 C HN 0.710 nan 8.230 nan 0.000 0.651 202 T N -0.510 114.075 114.554 0.051 0.000 2.900 202 T HA 0.463 4.777 4.350 -0.060 0.000 0.307 202 T C -0.415 174.228 174.700 -0.096 0.000 1.065 202 T CA 0.105 62.192 62.100 -0.022 0.000 1.105 202 T CB 1.819 70.692 68.868 0.009 0.000 0.979 202 T HN 0.994 nan 8.240 nan 0.000 0.544 203 L N 0.554 121.684 121.223 -0.156 0.000 2.409 203 L HA 0.753 5.056 4.340 -0.060 0.000 0.262 203 L C -1.295 175.495 176.870 -0.133 0.000 0.992 203 L CA -1.010 53.738 54.840 -0.153 0.000 0.817 203 L CB 1.989 43.920 42.059 -0.214 0.000 1.350 203 L HN 0.776 nan 8.230 nan 0.000 0.411 204 K N 5.028 125.358 120.400 -0.117 0.000 2.468 204 K HA 0.521 4.805 4.320 -0.060 0.000 0.252 204 K C -1.364 175.156 176.600 -0.135 0.000 0.932 204 K CA -0.613 55.609 56.287 -0.109 0.000 0.794 204 K CB 2.727 35.184 32.500 -0.073 0.000 1.241 204 K HN 0.497 nan 8.250 nan 0.000 0.428 205 I N 4.151 124.623 120.570 -0.164 0.000 2.371 205 I HA 0.049 4.183 4.170 -0.060 0.000 0.290 205 I C 1.135 177.126 176.117 -0.209 0.000 1.028 205 I CA -0.225 60.955 61.300 -0.200 0.000 1.345 205 I CB 0.716 38.571 38.000 -0.242 0.000 1.407 205 I HN 0.528 nan 8.210 nan 0.000 0.501 206 L N 4.638 125.756 121.223 -0.175 0.000 2.418 206 L HA 0.042 4.346 4.340 -0.060 0.000 0.218 206 L C 0.613 177.351 176.870 -0.219 0.000 1.125 206 L CA 0.480 55.226 54.840 -0.157 0.000 0.835 206 L CB -0.413 41.592 42.059 -0.090 0.000 0.953 206 L HN 0.719 nan 8.230 nan 0.000 0.454 207 D N -2.034 118.205 120.400 -0.267 0.000 2.614 207 D HA 0.165 4.769 4.640 -0.060 0.000 0.264 207 D C -0.269 175.689 176.300 -0.571 0.000 1.092 207 D CA -0.587 53.245 54.000 -0.281 0.000 1.071 207 D CB 1.292 42.068 40.800 -0.039 0.000 1.443 207 D HN -0.128 nan 8.370 nan 0.000 0.528 208 F N -0.430 119.445 119.950 -0.125 0.000 2.683 208 F HA 0.475 4.966 4.527 -0.060 0.000 0.306 208 F C 1.573 176.921 175.800 -0.752 0.000 1.102 208 F CA 0.420 58.240 58.000 -0.300 0.000 1.244 208 F CB 0.731 39.654 39.000 -0.127 0.000 1.029 208 F HN 0.811 nan 8.300 nan 0.000 0.545 209 G N 0.794 109.073 108.800 -0.870 0.000 2.542 209 G HA2 -0.275 3.649 3.960 -0.060 0.000 0.235 209 G HA3 -0.275 3.649 3.960 -0.060 0.000 0.235 209 G C 0.698 175.487 174.900 -0.186 0.000 1.286 209 G CA -0.052 44.647 45.100 -0.669 0.000 0.904 209 G HN 0.143 nan 8.290 nan 0.000 0.577 210 L N 0.938 122.103 121.223 -0.096 0.000 2.102 210 L HA 0.447 4.751 4.340 -0.060 0.000 0.202 210 L C 1.963 178.840 176.870 0.011 0.000 1.076 210 L CA 1.476 56.304 54.840 -0.020 0.000 0.761 210 L CB -1.280 40.780 42.059 0.002 0.000 0.921 210 L HN 2.416 nan 8.230 nan 0.000 0.444 211 A N -0.171 122.664 122.820 0.024 0.000 6.560 211 A HA -0.103 4.181 4.320 -0.060 0.000 0.337 211 A C 0.660 178.302 177.584 0.097 0.000 1.915 211 A CA 0.501 52.579 52.037 0.069 0.000 0.634 211 A CB -1.134 17.904 19.000 0.063 0.000 1.742 211 A HN 0.422 nan 8.150 nan 0.000 0.412 218 F N 3.463 123.384 119.950 -0.047 0.000 2.384 218 F HA 0.823 5.314 4.527 -0.060 0.000 0.338 218 F C -0.274 175.484 175.800 -0.070 0.000 1.103 218 F CA -0.589 57.384 58.000 -0.046 0.000 1.157 218 F CB 1.246 40.231 39.000 -0.026 0.000 1.167 218 F HN 0.267 nan 8.300 nan 0.000 0.529 219 M N 6.732 125.606 119.600 -1.211 0.000 2.446 219 M HA 0.324 4.768 4.480 -0.060 0.000 0.294 219 M C -0.901 174.758 176.300 -1.067 0.000 1.158 219 M CA -0.655 54.073 55.300 -0.954 0.000 0.899 219 M CB 2.101 34.404 32.600 -0.495 0.000 1.687 219 M HN 0.660 nan 8.290 nan 0.000 0.455 220 M N 2.817 122.041 119.600 -0.628 0.000 2.631 220 M HA 0.153 4.597 4.480 -0.060 0.000 0.241 220 M C 0.046 176.276 176.300 -0.116 0.000 1.255 220 M CA 0.258 55.391 55.300 -0.279 0.000 0.983 220 M CB -1.116 31.435 32.600 -0.082 0.000 1.580 220 M HN 0.703 nan 8.290 nan 0.000 0.464 221 T N -3.162 111.325 114.554 -0.112 0.000 2.945 221 T HA 0.512 4.826 4.350 -0.060 0.000 0.286 221 T C -1.975 172.763 174.700 0.062 0.000 1.025 221 T CA -1.433 60.689 62.100 0.036 0.000 1.039 221 T CB 1.654 70.593 68.868 0.119 0.000 1.068 221 T HN -0.034 nan 8.240 nan 0.000 0.497 222 P HA 0.105 nan 4.420 nan 0.000 0.237 222 P C -0.476 176.792 177.300 -0.054 0.000 1.178 222 P CA 0.294 63.384 63.100 -0.017 0.000 0.766 222 P CB -0.226 31.424 31.700 -0.084 0.000 0.876 223 Y N -0.395 119.875 120.300 -0.050 0.000 2.511 223 Y HA 0.152 4.665 4.550 -0.061 0.000 0.332 223 Y C 0.865 176.727 175.900 -0.062 0.000 1.177 223 Y CA -0.190 57.882 58.100 -0.048 0.000 1.422 223 Y CB 0.277 38.709 38.460 -0.046 0.000 1.271 223 Y HN -0.336 nan 8.280 nan 0.000 0.550 224 V N 4.670 124.622 119.914 0.064 0.000 2.409 224 V HA 0.238 4.321 4.120 -0.060 0.000 0.291 224 V C -0.228 175.859 176.094 -0.012 0.000 1.020 224 V CA -1.187 61.114 62.300 0.002 0.000 0.848 224 V CB 1.300 33.107 31.823 -0.027 0.000 0.990 224 V HN 0.515 nan 8.190 nan 0.000 0.430 225 V N 3.920 123.807 119.914 -0.045 0.000 2.673 225 V HA 0.041 4.125 4.120 -0.060 0.000 0.303 225 V C 0.949 176.959 176.094 -0.139 0.000 1.046 225 V CA 0.343 62.603 62.300 -0.066 0.000 1.126 225 V CB 1.097 32.875 31.823 -0.076 0.000 0.934 225 V HN 0.969 nan 8.190 nan 0.000 0.487 226 T N 6.923 121.397 114.554 -0.133 0.000 2.737 226 T HA 0.236 4.550 4.350 -0.060 0.000 0.296 226 T C 1.089 175.644 174.700 -0.242 0.000 0.922 226 T CA -0.203 61.727 62.100 -0.283 0.000 1.079 226 T CB 0.239 69.063 68.868 -0.074 0.000 0.892 226 T HN 0.614 nan 8.240 nan 0.000 0.514 227 R N 1.969 122.212 120.500 -0.429 0.000 2.365 227 R HA 0.078 4.382 4.340 -0.060 0.000 0.223 227 R C 1.042 177.349 176.300 0.011 0.000 0.899 227 R CA 0.040 56.055 56.100 -0.142 0.000 1.059 227 R CB 0.123 30.316 30.300 -0.178 0.000 1.086 227 R HN 0.594 nan 8.270 nan 0.000 0.522 228 Y N 0.076 120.376 120.300 0.001 0.000 2.219 228 Y HA -0.252 4.261 4.550 -0.061 0.000 0.283 228 Y C 1.286 177.012 175.900 -0.290 0.000 1.191 228 Y CA 0.892 58.862 58.100 -0.217 0.000 1.199 228 Y CB -0.809 37.310 38.460 -0.568 0.000 0.972 228 Y HN 0.111 nan 8.280 nan 0.000 0.527 229 Y N -0.926 119.610 120.300 0.393 0.000 2.458 229 Y HA 0.258 4.771 4.550 -0.061 0.000 0.256 229 Y C 0.763 176.927 175.900 0.441 0.000 1.159 229 Y CA -0.881 57.451 58.100 0.388 0.000 1.261 229 Y CB -0.019 38.581 38.460 0.234 0.000 1.119 229 Y HN -0.198 nan 8.280 nan 0.000 0.524 230 R N 1.363 122.129 120.500 0.444 0.000 2.438 230 R HA 0.485 4.789 4.340 -0.060 0.000 0.287 230 R C 0.359 176.769 176.300 0.184 0.000 1.077 230 R CA -0.275 56.021 56.100 0.326 0.000 1.034 230 R CB 0.680 31.146 30.300 0.277 0.000 0.993 230 R HN 0.178 nan 8.270 nan 0.000 0.459 231 A N 5.237 128.067 122.820 0.017 0.000 2.466 231 A HA 0.150 4.434 4.320 -0.060 0.000 0.238 231 A C -1.530 175.795 177.584 -0.432 0.000 1.074 231 A CA -1.189 50.567 52.037 -0.468 0.000 0.774 231 A CB 0.053 18.960 19.000 -0.154 0.000 1.015 231 A HN 0.532 nan 8.150 nan 0.000 0.498 232 P HA -0.235 nan 4.420 nan 0.000 0.215 232 P C 1.351 178.555 177.300 -0.161 0.000 1.157 232 P CA 1.818 64.755 63.100 -0.272 0.000 0.874 232 P CB 0.036 31.610 31.700 -0.210 0.000 0.790 233 E N -0.380 119.771 120.200 -0.083 0.000 2.204 233 E HA -0.113 4.201 4.350 -0.060 0.000 0.195 233 E C 1.744 178.303 176.600 -0.068 0.000 0.990 233 E CA 1.334 57.718 56.400 -0.026 0.000 0.821 233 E CB -1.224 28.521 29.700 0.075 0.000 0.750 233 E HN 0.143 nan 8.360 nan 0.000 0.477 234 V N 1.290 121.139 119.914 -0.109 0.000 2.599 234 V HA -0.070 4.013 4.120 -0.060 0.000 0.245 234 V C 2.444 178.383 176.094 -0.259 0.000 1.046 234 V CA 0.808 63.039 62.300 -0.116 0.000 1.065 234 V CB -0.303 31.474 31.823 -0.077 0.000 0.703 234 V HN 0.148 nan 8.190 nan 0.000 0.464 235 I N -0.138 120.224 120.570 -0.348 0.000 2.493 235 I HA -0.145 3.988 4.170 -0.060 0.000 0.254 235 I C 1.695 177.408 176.117 -0.673 0.000 1.160 235 I CA 1.505 62.380 61.300 -0.709 0.000 1.445 235 I CB 0.006 37.793 38.000 -0.354 0.000 1.086 235 I HN 0.252 nan 8.210 nan 0.000 0.433 236 L N 0.214 121.174 121.223 -0.437 0.000 2.667 236 L HA 0.329 4.633 4.340 -0.060 0.000 0.232 236 L C 1.094 177.799 176.870 -0.275 0.000 1.138 236 L CA -0.032 54.574 54.840 -0.391 0.000 0.921 236 L CB -0.089 41.716 42.059 -0.423 0.000 1.180 236 L HN 0.341 nan 8.230 nan 0.000 0.487 237 G N 1.815 110.479 108.800 -0.227 0.000 2.350 237 G HA2 -0.317 3.606 3.960 -0.060 0.000 0.298 237 G HA3 -0.317 3.606 3.960 -0.060 0.000 0.298 237 G C -0.174 174.664 174.900 -0.103 0.000 1.037 237 G CA 0.756 45.778 45.100 -0.131 0.000 1.074 237 G HN 0.370 nan 8.290 nan 0.000 0.511 238 M N 0.133 119.681 119.600 -0.086 0.000 2.849 238 M HA 0.748 5.191 4.480 -0.060 0.000 0.299 238 M C 1.107 177.401 176.300 -0.011 0.000 1.223 238 M CA -0.091 55.158 55.300 -0.085 0.000 0.856 238 M CB 1.185 33.705 32.600 -0.135 0.000 1.680 238 M HN 0.382 nan 8.290 nan 0.000 0.506 239 G N 0.387 109.158 108.800 -0.049 0.000 2.651 239 G HA2 0.440 4.364 3.960 -0.060 0.000 0.260 239 G HA3 0.440 4.364 3.960 -0.060 0.000 0.260 239 G C -1.601 173.316 174.900 0.027 0.000 1.216 239 G CA -0.295 44.755 45.100 -0.084 0.000 0.913 239 G HN 0.837 nan 8.290 nan 0.000 0.535 240 Y N -2.402 117.889 120.300 -0.015 0.000 2.656 240 Y HA 0.702 5.215 4.550 -0.061 0.000 0.334 240 Y C -0.382 175.519 175.900 0.002 0.000 1.179 240 Y CA -1.585 56.517 58.100 0.003 0.000 1.050 240 Y CB 1.090 39.558 38.460 0.013 0.000 1.308 240 Y HN 0.803 nan 8.280 nan 0.000 0.456 241 K N -0.394 120.159 120.400 0.254 0.000 2.197 241 K HA 0.594 4.877 4.320 -0.060 0.000 0.247 241 K C -0.226 176.465 176.600 0.151 0.000 1.077 241 K CA -0.808 55.560 56.287 0.134 0.000 0.882 241 K CB 1.443 33.975 32.500 0.053 0.000 1.396 241 K HN 0.469 nan 8.250 nan 0.000 0.482 242 E N 1.116 121.303 120.200 -0.022 0.000 2.097 242 E HA -0.241 4.073 4.350 -0.060 0.000 0.196 242 E C 1.379 177.975 176.600 -0.008 0.000 1.000 242 E CA 2.071 58.318 56.400 -0.256 0.000 0.804 242 E CB -0.448 28.983 29.700 -0.448 0.000 0.740 242 E HN 0.706 nan 8.360 nan 0.000 0.454 243 N N 0.705 119.462 118.700 0.095 0.000 2.609 243 N HA -0.104 4.600 4.740 -0.060 0.000 0.190 243 N C 1.474 177.108 175.510 0.206 0.000 1.157 243 N CA 0.516 53.670 53.050 0.173 0.000 0.918 243 N CB -0.244 38.338 38.487 0.159 0.000 0.978 243 N HN 0.145 nan 8.380 nan 0.000 0.448 244 V N 0.614 120.640 119.914 0.187 0.000 2.490 244 V HA -0.200 3.884 4.120 -0.060 0.000 0.250 244 V C 1.215 177.441 176.094 0.221 0.000 1.061 244 V CA 1.997 64.402 62.300 0.176 0.000 1.064 244 V CB -0.422 31.440 31.823 0.066 0.000 0.670 244 V HN 0.190 nan 8.190 nan 0.000 0.461 245 D N -0.237 120.302 120.400 0.231 0.000 2.269 245 D HA -0.050 4.554 4.640 -0.060 0.000 0.208 245 D C 2.096 178.517 176.300 0.201 0.000 0.963 245 D CA 0.819 54.951 54.000 0.219 0.000 0.864 245 D CB 0.002 40.942 40.800 0.234 0.000 0.936 245 D HN 0.383 nan 8.370 nan 0.000 0.505 246 I N 0.605 121.308 120.570 0.223 0.000 2.286 246 I HA -0.227 3.906 4.170 -0.060 0.000 0.248 246 I C 2.346 178.589 176.117 0.210 0.000 1.115 246 I CA 0.769 62.178 61.300 0.182 0.000 1.392 246 I CB -0.852 37.257 38.000 0.181 0.000 1.065 246 I HN 0.289 nan 8.210 nan 0.000 0.418 247 W N 1.998 123.373 121.300 0.125 0.000 2.338 247 W HA -0.227 4.397 4.660 -0.059 0.000 0.304 247 W C 2.467 179.094 176.519 0.180 0.000 1.212 247 W CA 1.772 59.210 57.345 0.156 0.000 1.264 247 W CB -0.284 29.272 29.460 0.160 0.000 1.142 247 W HN 0.095 nan 8.180 nan 0.000 0.512 248 S N 0.708 116.624 115.700 0.360 0.000 2.382 248 S HA -0.170 4.264 4.470 -0.060 0.000 0.228 248 S C 1.846 176.509 174.600 0.104 0.000 1.027 248 S CA 1.534 59.903 58.200 0.281 0.000 0.991 248 S CB -0.652 62.692 63.200 0.240 0.000 0.823 248 S HN 0.122 nan 8.310 nan 0.000 0.469 249 V N 1.746 121.686 119.914 0.043 0.000 2.427 249 V HA -0.117 3.966 4.120 -0.060 0.000 0.248 249 V C 2.623 178.687 176.094 -0.049 0.000 1.051 249 V CA 1.847 64.136 62.300 -0.018 0.000 1.048 249 V CB -1.473 30.339 31.823 -0.018 0.000 0.666 249 V HN 0.580 nan 8.190 nan 0.000 0.456 250 G N -1.015 107.732 108.800 -0.089 0.000 2.440 250 G HA2 -0.279 3.645 3.960 -0.060 0.000 0.218 250 G HA3 -0.279 3.645 3.960 -0.060 0.000 0.218 250 G C 1.738 176.536 174.900 -0.169 0.000 1.154 250 G CA 1.374 46.376 45.100 -0.163 0.000 0.767 250 G HN 0.539 nan 8.290 nan 0.000 0.552 251 C N 0.286 119.486 119.300 -0.167 0.000 2.425 251 C HA 0.057 4.481 4.460 -0.060 0.000 0.277 251 C C 2.827 177.857 174.990 0.067 0.000 1.280 251 C CA 0.400 59.387 59.018 -0.051 0.000 1.744 251 C CB -0.955 26.872 27.740 0.145 0.000 1.989 251 C HN 0.467 nan 8.230 nan 0.000 0.491 252 I N 0.434 121.055 120.570 0.085 0.000 2.202 252 I HA -0.251 3.883 4.170 -0.060 0.000 0.242 252 I C 2.655 178.744 176.117 -0.047 0.000 1.091 252 I CA 1.678 62.995 61.300 0.029 0.000 1.368 252 I CB -0.480 37.481 38.000 -0.064 0.000 1.058 252 I HN 0.374 nan 8.210 nan 0.000 0.410 253 M N 0.920 120.472 119.600 -0.080 0.000 2.080 253 M HA -0.150 4.293 4.480 -0.060 0.000 0.260 253 M C 2.186 178.371 176.300 -0.193 0.000 1.068 253 M CA 2.415 57.643 55.300 -0.120 0.000 1.109 253 M CB -0.554 31.969 32.600 -0.128 0.000 1.342 253 M HN 0.223 nan 8.290 nan 0.000 0.405 254 G N -0.318 108.359 108.800 -0.205 0.000 2.422 254 G HA2 -0.268 3.656 3.960 -0.060 0.000 0.218 254 G HA3 -0.268 3.656 3.960 -0.060 0.000 0.218 254 G C 1.341 176.176 174.900 -0.108 0.000 1.146 254 G CA 1.101 46.069 45.100 -0.219 0.000 0.769 254 G HN 0.686 nan 8.290 nan 0.000 0.547 255 E N -0.417 119.726 120.200 -0.095 0.000 2.150 255 E HA -0.011 4.303 4.350 -0.060 0.000 0.193 255 E C 2.453 178.952 176.600 -0.168 0.000 0.985 255 E CA 0.432 56.779 56.400 -0.088 0.000 0.814 255 E CB -0.139 29.566 29.700 0.010 0.000 0.752 255 E HN 0.453 nan 8.360 nan 0.000 0.466 256 M N -0.312 119.177 119.600 -0.185 0.000 2.296 256 M HA -0.122 4.322 4.480 -0.060 0.000 0.265 256 M C 1.966 177.972 176.300 -0.491 0.000 1.064 256 M CA 0.771 55.924 55.300 -0.246 0.000 1.109 256 M CB 0.345 32.859 32.600 -0.143 0.000 1.396 256 M HN 0.064 nan 8.290 nan 0.000 0.430 257 V N -0.408 119.240 119.914 -0.444 0.000 2.426 257 V HA -0.109 3.974 4.120 -0.060 0.000 0.242 257 V C 2.130 177.902 176.094 -0.537 0.000 1.036 257 V CA 1.451 63.432 62.300 -0.531 0.000 1.044 257 V CB -0.488 31.050 31.823 -0.475 0.000 0.688 257 V HN 0.383 nan 8.190 nan 0.000 0.462 258 R N -1.532 118.785 120.500 -0.304 0.000 2.200 258 R HA 0.035 4.338 4.340 -0.060 0.000 0.208 258 R C 0.592 176.816 176.300 -0.127 0.000 1.033 258 R CA 0.426 56.436 56.100 -0.150 0.000 1.000 258 R CB -0.086 30.186 30.300 -0.046 0.000 0.906 258 R HN 0.572 nan 8.270 nan 0.000 0.462 259 H N -0.474 118.559 119.070 -0.062 0.000 2.899 259 H HA -0.138 4.382 4.556 -0.060 0.000 0.282 259 H C -0.619 174.676 175.328 -0.055 0.000 1.198 259 H CA 1.055 57.069 56.048 -0.056 0.000 1.140 259 H CB -1.398 28.329 29.762 -0.059 0.000 1.317 259 H HN 0.266 nan 8.280 nan 0.000 0.375 260 K N 0.015 120.401 120.400 -0.024 0.000 2.542 260 K HA 0.408 4.692 4.320 -0.060 0.000 0.259 260 K C 0.164 176.697 176.600 -0.112 0.000 0.932 260 K CA -0.887 55.366 56.287 -0.057 0.000 0.820 260 K CB 2.445 34.904 32.500 -0.068 0.000 1.345 260 K HN -0.061 nan 8.250 nan 0.000 0.432 261 I N 3.958 124.442 120.570 -0.143 0.000 2.826 261 I HA -0.194 3.940 4.170 -0.060 0.000 0.295 261 I C 1.709 177.639 176.117 -0.312 0.000 1.213 261 I CA 0.273 61.436 61.300 -0.229 0.000 1.436 261 I CB 0.219 37.992 38.000 -0.380 0.000 1.348 261 I HN 0.541 nan 8.210 nan 0.000 0.570 262 L N 6.042 127.012 121.223 -0.422 0.000 2.005 262 L HA -0.098 4.205 4.340 -0.060 0.000 0.207 262 L C 0.379 176.787 176.870 -0.770 0.000 1.072 262 L CA 1.582 55.984 54.840 -0.729 0.000 0.744 262 L CB -0.260 41.094 42.059 -1.175 0.000 0.895 262 L HN 0.482 nan 8.230 nan 0.000 0.433 263 F N -0.066 119.809 119.950 -0.125 0.000 2.449 263 F HA 0.376 4.866 4.527 -0.062 0.000 0.344 263 F C -2.391 173.331 175.800 -0.130 0.000 1.180 263 F CA -3.236 54.720 58.000 -0.073 0.000 1.209 263 F CB -0.182 38.852 39.000 0.057 0.000 1.440 263 F HN -0.207 nan 8.300 nan 0.000 0.526 264 P HA 0.374 nan 4.420 nan 0.000 0.276 264 P C 0.149 177.463 177.300 0.024 0.000 1.243 264 P CA -0.087 62.807 63.100 -0.345 0.000 0.768 264 P CB 1.379 32.883 31.700 -0.327 0.000 0.856 265 G N 2.616 111.589 108.800 0.288 0.000 2.753 265 G HA2 0.357 4.281 3.960 -0.060 0.000 0.297 265 G HA3 0.357 4.281 3.960 -0.060 0.000 0.297 265 G C 0.464 175.538 174.900 0.289 0.000 1.430 265 G CA -0.834 44.429 45.100 0.272 0.000 1.040 265 G HN 0.409 nan 8.290 nan 0.000 0.530 266 R N 0.516 121.116 120.500 0.168 0.000 2.153 266 R HA 0.170 4.474 4.340 -0.060 0.000 0.218 266 R C 0.257 176.579 176.300 0.038 0.000 1.072 266 R CA 1.133 57.295 56.100 0.102 0.000 0.990 266 R CB -0.114 30.231 30.300 0.076 0.000 0.889 266 R HN 0.594 nan 8.270 nan 0.000 0.452 267 D N -2.035 118.399 120.400 0.057 0.000 2.626 267 D HA 0.021 4.624 4.640 -0.060 0.000 0.278 267 D C -0.173 176.190 176.300 0.104 0.000 1.211 267 D CA -0.838 53.166 54.000 0.007 0.000 0.903 267 D CB 0.448 41.266 40.800 0.031 0.000 1.408 267 D HN -0.244 nan 8.370 nan 0.000 0.454 268 Y N 0.433 120.773 120.300 0.067 0.000 2.128 268 Y HA -0.168 4.346 4.550 -0.061 0.000 0.284 268 Y C 2.458 178.444 175.900 0.144 0.000 1.154 268 Y CA 0.806 58.958 58.100 0.086 0.000 1.149 268 Y CB -0.448 38.029 38.460 0.028 0.000 0.976 268 Y HN 0.370 nan 8.280 nan 0.000 0.505 269 I N 0.087 120.823 120.570 0.277 0.000 2.091 269 I HA -0.352 3.782 4.170 -0.060 0.000 0.239 269 I C 2.269 178.571 176.117 0.308 0.000 1.061 269 I CA 2.168 63.635 61.300 0.278 0.000 1.317 269 I CB -1.300 36.807 38.000 0.178 0.000 1.031 269 I HN 0.207 nan 8.210 nan 0.000 0.401 270 D N 0.249 120.784 120.400 0.225 0.000 2.123 270 D HA -0.255 4.349 4.640 -0.060 0.000 0.196 270 D C 2.158 178.577 176.300 0.198 0.000 0.992 270 D CA 1.450 55.561 54.000 0.185 0.000 0.833 270 D CB 0.012 40.898 40.800 0.144 0.000 0.954 270 D HN 0.250 nan 8.370 nan 0.000 0.455 271 Q N -0.382 119.569 119.800 0.250 0.000 2.030 271 Q HA -0.163 4.141 4.340 -0.060 0.000 0.204 271 Q C 2.077 178.207 176.000 0.218 0.000 0.986 271 Q CA 1.797 57.760 55.803 0.265 0.000 0.843 271 Q CB -0.799 28.149 28.738 0.350 0.000 0.904 271 Q HN 0.609 nan 8.270 nan 0.000 0.420 272 W N 0.429 121.783 121.300 0.089 0.000 2.342 272 W HA -0.200 4.424 4.660 -0.061 0.000 0.297 272 W C 1.183 177.711 176.519 0.014 0.000 1.213 272 W CA 1.453 58.817 57.345 0.031 0.000 1.251 272 W CB -0.192 29.329 29.460 0.103 0.000 1.136 272 W HN 0.289 nan 8.180 nan 0.000 0.526 273 N N 0.719 119.433 118.700 0.024 0.000 2.188 273 N HA -0.160 4.543 4.740 -0.060 0.000 0.184 273 N C 1.558 176.953 175.510 -0.191 0.000 1.018 273 N CA 1.320 54.314 53.050 -0.092 0.000 0.858 273 N CB -0.564 37.958 38.487 0.058 0.000 0.989 273 N HN 0.122 nan 8.380 nan 0.000 0.426 274 K N 0.819 121.162 120.400 -0.094 0.000 2.148 274 K HA 0.030 4.314 4.320 -0.060 0.000 0.204 274 K C 2.105 178.620 176.600 -0.141 0.000 1.050 274 K CA 0.343 56.602 56.287 -0.045 0.000 0.942 274 K CB -0.570 32.011 32.500 0.135 0.000 0.724 274 K HN 0.045 nan 8.250 nan 0.000 0.446 275 V N 2.738 122.387 119.914 -0.440 0.000 2.270 275 V HA -0.226 3.857 4.120 -0.060 0.000 0.245 275 V C 2.436 178.195 176.094 -0.557 0.000 1.043 275 V CA 1.844 63.696 62.300 -0.747 0.000 1.014 275 V CB -0.622 30.682 31.823 -0.866 0.000 0.645 275 V HN 0.309 nan 8.190 nan 0.000 0.447 276 I N -1.048 119.089 120.570 -0.722 0.000 2.286 276 I HA -0.213 3.921 4.170 -0.060 0.000 0.248 276 I C 2.235 178.024 176.117 -0.547 0.000 1.115 276 I CA 1.875 62.828 61.300 -0.579 0.000 1.392 276 I CB -0.785 36.880 38.000 -0.559 0.000 1.065 276 I HN 0.298 nan 8.210 nan 0.000 0.418 277 E N 0.791 120.558 120.200 -0.721 0.000 2.209 277 E HA -0.236 4.078 4.350 -0.060 0.000 0.196 277 E C 2.167 178.423 176.600 -0.574 0.000 0.993 277 E CA 1.512 57.273 56.400 -1.065 0.000 0.819 277 E CB -0.061 29.203 29.700 -0.726 0.000 0.745 277 E HN 0.719 nan 8.360 nan 0.000 0.477 278 Q N -0.605 118.996 119.800 -0.332 0.000 2.387 278 Q HA 0.122 4.426 4.340 -0.060 0.000 0.212 278 Q C 2.037 177.917 176.000 -0.200 0.000 0.925 278 Q CA 0.349 56.022 55.803 -0.217 0.000 0.901 278 Q CB 0.462 29.145 28.738 -0.090 0.000 1.020 278 Q HN 0.224 nan 8.270 nan 0.000 0.545 279 L N -0.423 120.708 121.223 -0.154 0.000 2.477 279 L HA 0.296 4.600 4.340 -0.060 0.000 0.220 279 L C 0.808 177.624 176.870 -0.089 0.000 1.106 279 L CA 0.301 55.078 54.840 -0.105 0.000 0.851 279 L CB 0.087 42.151 42.059 0.009 0.000 0.994 279 L HN 0.267 nan 8.230 nan 0.000 0.462 280 G N 0.228 108.947 108.800 -0.136 0.000 2.707 280 G HA2 -0.189 3.734 3.960 -0.060 0.000 0.686 280 G HA3 -0.189 3.734 3.960 -0.060 0.000 0.686 280 G C -0.287 174.566 174.900 -0.078 0.000 1.315 280 G CA -0.713 44.352 45.100 -0.059 0.000 0.832 280 G HN -0.048 nan 8.290 nan 0.000 0.573 281 T N 3.219 117.773 114.554 -0.000 0.000 2.928 281 T HA 0.456 4.770 4.350 -0.060 0.000 0.305 281 T C -1.448 173.265 174.700 0.021 0.000 1.035 281 T CA 0.266 62.378 62.100 0.020 0.000 1.145 281 T CB 0.767 69.678 68.868 0.071 0.000 0.963 281 T HN 0.600 nan 8.240 nan 0.000 0.545 282 P HA 0.195 nan 4.420 nan 0.000 0.273 282 P C 0.278 177.636 177.300 0.097 0.000 1.250 282 P CA -0.783 62.306 63.100 -0.018 0.000 0.793 282 P CB 0.210 31.792 31.700 -0.197 0.000 1.011 283 C N -0.267 119.095 119.300 0.102 0.000 2.705 283 C HA 0.208 4.632 4.460 -0.060 0.000 0.365 283 C C -1.182 173.915 174.990 0.178 0.000 1.353 283 C CA -0.965 58.129 59.018 0.127 0.000 2.339 283 C CB -0.975 26.834 27.740 0.114 0.000 2.576 283 C HN 0.443 nan 8.230 nan 0.000 0.716 284 P HA 0.090 nan 4.420 nan 0.000 0.219 284 P C 1.933 179.298 177.300 0.108 0.000 1.150 284 P CA 2.731 65.897 63.100 0.109 0.000 0.814 284 P CB -0.173 31.570 31.700 0.071 0.000 0.787 285 E N -0.325 119.943 120.200 0.113 0.000 2.058 285 E HA -0.262 4.052 4.350 -0.060 0.000 0.194 285 E C 1.757 178.429 176.600 0.120 0.000 0.997 285 E CA 1.501 57.959 56.400 0.097 0.000 0.801 285 E CB -1.947 27.813 29.700 0.099 0.000 0.746 285 E HN 0.266 nan 8.360 nan 0.000 0.450 286 F N 1.045 121.016 119.950 0.035 0.000 2.069 286 F HA -0.218 4.273 4.527 -0.060 0.000 0.298 286 F C 2.402 178.211 175.800 0.014 0.000 1.113 286 F CA 2.499 60.519 58.000 0.033 0.000 1.214 286 F CB -0.166 38.870 39.000 0.061 0.000 0.978 286 F HN 0.111 nan 8.300 nan 0.000 0.474 287 M N 0.505 120.148 119.600 0.072 0.000 2.106 287 M HA -0.246 4.198 4.480 -0.060 0.000 0.259 287 M C 2.004 178.222 176.300 -0.136 0.000 1.068 287 M CA 1.650 56.914 55.300 -0.059 0.000 1.100 287 M CB -1.479 31.160 32.600 0.066 0.000 1.351 287 M HN 0.200 nan 8.290 nan 0.000 0.404 288 K N 0.469 120.826 120.400 -0.073 0.000 2.218 288 K HA -0.153 4.131 4.320 -0.060 0.000 0.205 288 K C 1.755 178.281 176.600 -0.123 0.000 1.046 288 K CA 1.097 57.341 56.287 -0.072 0.000 0.933 288 K CB -0.132 32.351 32.500 -0.029 0.000 0.728 288 K HN 0.434 nan 8.250 nan 0.000 0.454 289 K N 0.383 120.660 120.400 -0.205 0.000 2.426 289 K HA 0.121 4.405 4.320 -0.060 0.000 0.193 289 K C 0.299 176.729 176.600 -0.284 0.000 1.028 289 K CA 0.008 56.159 56.287 -0.228 0.000 1.047 289 K CB 0.237 32.596 32.500 -0.235 0.000 0.821 289 K HN 0.053 nan 8.250 nan 0.000 0.513 290 L N 1.908 122.935 121.223 -0.327 0.000 2.371 290 L HA 0.114 4.418 4.340 -0.060 0.000 0.272 290 L C 0.747 177.509 176.870 -0.179 0.000 1.124 290 L CA -0.425 54.238 54.840 -0.295 0.000 0.816 290 L CB 0.736 42.609 42.059 -0.310 0.000 1.129 290 L HN 0.192 nan 8.230 nan 0.000 0.448 291 Q N 3.756 123.464 119.800 -0.153 0.000 2.349 291 Q HA -0.015 4.289 4.340 -0.060 0.000 0.287 291 Q C -1.672 174.277 176.000 -0.085 0.000 1.044 291 Q CA -1.045 54.694 55.803 -0.106 0.000 0.918 291 Q CB 1.227 29.907 28.738 -0.096 0.000 1.242 291 Q HN 0.334 nan 8.270 nan 0.000 0.405 292 P HA -0.269 nan 4.420 nan 0.000 0.219 292 P C 1.218 178.499 177.300 -0.033 0.000 1.161 292 P CA 2.860 65.933 63.100 -0.045 0.000 0.909 292 P CB -0.059 31.619 31.700 -0.036 0.000 0.793 293 T N -3.790 110.744 114.554 -0.032 0.000 2.857 293 T HA -0.066 4.248 4.350 -0.060 0.000 0.266 293 T C 1.739 176.435 174.700 -0.006 0.000 1.048 293 T CA 1.314 63.404 62.100 -0.016 0.000 1.139 293 T CB -1.372 67.482 68.868 -0.023 0.000 0.874 293 T HN -0.106 nan 8.240 nan 0.000 0.455 294 V N 1.776 121.665 119.914 -0.042 0.000 2.379 294 V HA -0.003 4.081 4.120 -0.060 0.000 0.245 294 V C 2.902 178.978 176.094 -0.030 0.000 1.044 294 V CA 1.843 64.115 62.300 -0.048 0.000 1.036 294 V CB -0.897 30.850 31.823 -0.126 0.000 0.664 294 V HN 0.472 nan 8.190 nan 0.000 0.453 295 R N 0.848 121.311 120.500 -0.061 0.000 2.193 295 R HA -0.185 4.119 4.340 -0.060 0.000 0.229 295 R C 2.208 178.502 176.300 -0.010 0.000 1.110 295 R CA 1.582 57.648 56.100 -0.057 0.000 0.988 295 R CB -0.358 29.898 30.300 -0.072 0.000 0.871 295 R HN 0.628 nan 8.270 nan 0.000 0.458 296 N N 0.047 118.755 118.700 0.012 0.000 2.135 296 N HA -0.220 4.483 4.740 -0.060 0.000 0.186 296 N C 1.676 177.216 175.510 0.049 0.000 1.027 296 N CA 1.262 54.329 53.050 0.028 0.000 0.849 296 N CB -0.307 38.200 38.487 0.033 0.000 1.002 296 N HN 0.293 nan 8.380 nan 0.000 0.425 297 Y N 1.772 122.061 120.300 -0.019 0.000 2.145 297 Y HA -0.111 4.403 4.550 -0.061 0.000 0.286 297 Y C 2.328 178.251 175.900 0.037 0.000 1.145 297 Y CA 1.460 59.560 58.100 0.000 0.000 1.148 297 Y CB -0.516 37.927 38.460 -0.029 0.000 0.981 297 Y HN -0.129 nan 8.280 nan 0.000 0.507 298 V N 0.454 120.292 119.914 -0.127 0.000 2.358 298 V HA -0.243 3.841 4.120 -0.060 0.000 0.246 298 V C 2.237 178.337 176.094 0.010 0.000 1.047 298 V CA 2.222 64.475 62.300 -0.079 0.000 1.035 298 V CB -0.586 31.229 31.823 -0.013 0.000 0.658 298 V HN 0.397 nan 8.190 nan 0.000 0.452 299 E N 0.016 120.221 120.200 0.007 0.000 2.347 299 E HA -0.122 4.192 4.350 -0.060 0.000 0.196 299 E C 1.069 177.665 176.600 -0.007 0.000 1.008 299 E CA 0.602 57.017 56.400 0.026 0.000 0.852 299 E CB 0.037 29.750 29.700 0.023 0.000 0.783 299 E HN 0.611 nan 8.360 nan 0.000 0.505 300 N N -0.075 118.595 118.700 -0.051 0.000 2.273 300 N HA 0.078 4.782 4.740 -0.060 0.000 0.231 300 N C -0.610 174.842 175.510 -0.096 0.000 1.134 300 N CA -0.143 52.874 53.050 -0.056 0.000 0.856 300 N CB 0.550 39.016 38.487 -0.035 0.000 1.068 300 N HN -0.157 nan 8.380 nan 0.000 0.510 301 R N 0.723 121.156 120.500 -0.111 0.000 2.532 301 R HA 0.441 4.745 4.340 -0.060 0.000 0.272 301 R C -2.427 173.842 176.300 -0.052 0.000 1.032 301 R CA -2.390 53.646 56.100 -0.106 0.000 1.089 301 R CB 0.069 30.311 30.300 -0.096 0.000 1.098 301 R HN -0.086 nan 8.270 nan 0.000 0.526 302 P HA 0.020 nan 4.420 nan 0.000 0.257 302 P C -0.876 176.301 177.300 -0.204 0.000 1.189 302 P CA 0.159 63.172 63.100 -0.145 0.000 0.780 302 P CB 0.346 31.949 31.700 -0.162 0.000 0.772 303 K N 2.803 123.088 120.400 -0.190 0.000 2.336 303 K HA 0.252 4.536 4.320 -0.060 0.000 0.262 303 K C -0.454 175.967 176.600 -0.298 0.000 0.992 303 K CA 0.738 56.943 56.287 -0.137 0.000 0.927 303 K CB 0.085 32.539 32.500 -0.078 0.000 0.956 303 K HN 0.356 nan 8.250 nan 0.000 0.495 304 Y N -0.819 119.452 120.300 -0.048 0.000 2.441 304 Y HA 0.330 4.844 4.550 -0.060 0.000 0.334 304 Y C 0.569 176.440 175.900 -0.048 0.000 1.061 304 Y CA -0.818 57.248 58.100 -0.057 0.000 1.032 304 Y CB 2.073 40.481 38.460 -0.087 0.000 1.266 304 Y HN 0.624 nan 8.280 nan 0.000 0.441 305 A N 2.589 125.486 122.820 0.129 0.000 1.930 305 A HA 0.386 4.670 4.320 -0.060 0.000 0.217 305 A C 1.202 178.815 177.584 0.048 0.000 1.175 305 A CA 1.374 53.450 52.037 0.065 0.000 0.627 305 A CB -0.961 18.064 19.000 0.042 0.000 0.815 305 A HN 1.700 nan 8.150 nan 0.000 0.443 306 G N -2.183 106.642 108.800 0.042 0.000 2.705 306 G HA2 0.136 4.060 3.960 -0.060 0.000 0.686 306 G HA3 0.136 4.060 3.960 -0.060 0.000 0.686 306 G C -0.886 173.978 174.900 -0.060 0.000 1.285 306 G CA -0.408 44.670 45.100 -0.036 0.000 0.800 306 G HN 0.614 nan 8.290 nan 0.000 0.611 307 L N 1.549 122.693 121.223 -0.131 0.000 2.357 307 L HA 0.710 5.013 4.340 -0.060 0.000 0.273 307 L C 1.660 178.421 176.870 -0.182 0.000 1.080 307 L CA 0.034 54.782 54.840 -0.154 0.000 0.803 307 L CB 1.211 43.142 42.059 -0.213 0.000 1.174 307 L HN 1.099 nan 8.230 nan 0.000 0.443 308 T N -1.759 112.732 114.554 -0.105 0.000 2.860 308 T HA 0.190 4.504 4.350 -0.060 0.000 0.299 308 T C 1.271 175.905 174.700 -0.111 0.000 1.045 308 T CA -0.044 62.039 62.100 -0.028 0.000 1.071 308 T CB 0.237 69.129 68.868 0.040 0.000 0.985 308 T HN 0.274 nan 8.240 nan 0.000 0.537 309 F N 1.837 121.805 119.950 0.030 0.000 2.171 309 F HA 0.136 4.630 4.527 -0.054 0.000 0.300 309 F C -0.547 175.309 175.800 0.094 0.000 1.090 309 F CA 0.693 58.744 58.000 0.084 0.000 1.293 309 F CB -1.735 37.350 39.000 0.141 0.000 1.013 309 F HN 0.502 nan 8.300 nan 0.000 0.486 310 P HA -0.181 nan 4.420 nan 0.000 0.216 310 P C 1.396 178.732 177.300 0.060 0.000 1.150 310 P CA 1.785 64.962 63.100 0.129 0.000 0.837 310 P CB -0.015 31.736 31.700 0.085 0.000 0.786 311 K N -0.821 119.567 120.400 -0.021 0.000 2.076 311 K HA 0.006 4.290 4.320 -0.060 0.000 0.204 311 K C 2.014 178.500 176.600 -0.190 0.000 1.051 311 K CA 0.906 57.143 56.287 -0.084 0.000 0.949 311 K CB -0.568 31.874 32.500 -0.098 0.000 0.726 311 K HN 0.112 nan 8.250 nan 0.000 0.443 312 L N -0.284 120.731 121.223 -0.346 0.000 2.046 312 L HA -0.130 4.174 4.340 -0.060 0.000 0.208 312 L C 0.413 176.758 176.870 -0.876 0.000 1.077 312 L CA 1.082 55.498 54.840 -0.706 0.000 0.747 312 L CB -0.016 41.411 42.059 -1.053 0.000 0.896 312 L HN 0.048 nan 8.230 nan 0.000 0.432 313 F N -0.882 119.070 119.950 0.003 0.000 2.531 313 F HA 0.387 4.879 4.527 -0.059 0.000 0.333 313 F C -2.212 173.700 175.800 0.187 0.000 1.292 313 F CA -2.884 55.182 58.000 0.109 0.000 1.184 313 F CB -0.164 38.989 39.000 0.256 0.000 1.426 313 F HN -0.256 nan 8.300 nan 0.000 0.559 314 P HA -0.021 nan 4.420 nan 0.000 0.269 314 P C 0.769 178.234 177.300 0.274 0.000 1.211 314 P CA 0.239 63.439 63.100 0.166 0.000 0.781 314 P CB 0.995 32.737 31.700 0.070 0.000 0.877 315 D N 0.199 120.731 120.400 0.220 0.000 2.182 315 D HA -0.130 4.474 4.640 -0.060 0.000 0.201 315 D C 1.695 178.133 176.300 0.231 0.000 0.986 315 D CA 1.499 55.651 54.000 0.254 0.000 0.847 315 D CB -0.481 40.405 40.800 0.143 0.000 0.942 315 D HN 0.319 nan 8.370 nan 0.000 0.467 316 S N 0.967 116.750 115.700 0.139 0.000 2.392 316 S HA -0.165 4.269 4.470 -0.060 0.000 0.232 316 S C 2.157 176.792 174.600 0.057 0.000 1.041 316 S CA 0.724 58.975 58.200 0.085 0.000 1.026 316 S CB -0.371 62.859 63.200 0.050 0.000 0.845 316 S HN 0.338 nan 8.310 nan 0.000 0.465 317 L N -0.633 120.606 121.223 0.027 0.000 2.465 317 L HA 0.133 4.437 4.340 -0.060 0.000 0.224 317 L C -0.216 176.415 176.870 -0.398 0.000 1.145 317 L CA 0.517 55.245 54.840 -0.186 0.000 0.834 317 L CB -0.247 41.640 42.059 -0.287 0.000 0.944 317 L HN 0.212 nan 8.230 nan 0.000 0.451 318 F N 0.116 120.115 119.950 0.081 0.000 2.363 318 F HA 0.337 4.833 4.527 -0.052 0.000 0.366 318 F C -1.996 173.862 175.800 0.097 0.000 1.083 318 F CA -2.300 55.759 58.000 0.099 0.000 1.176 318 F CB 0.490 39.561 39.000 0.118 0.000 1.432 318 F HN -0.259 nan 8.300 nan 0.000 0.482 319 P HA 0.005 nan 4.420 nan 0.000 0.235 319 P C 0.066 177.468 177.300 0.169 0.000 1.670 319 P CA 0.115 63.299 63.100 0.141 0.000 1.017 319 P CB -0.167 31.586 31.700 0.089 0.000 1.945 320 A N 2.130 125.069 122.820 0.199 0.000 2.618 320 A HA -0.017 4.266 4.320 -0.060 0.000 0.293 320 A C 1.417 179.072 177.584 0.119 0.000 1.413 320 A CA 0.106 52.246 52.037 0.171 0.000 1.074 320 A CB -0.341 18.742 19.000 0.139 0.000 1.087 320 A HN 0.370 nan 8.150 nan 0.000 0.553 321 D N 1.535 122.006 120.400 0.119 0.000 2.201 321 D HA -0.043 4.561 4.640 -0.060 0.000 0.209 321 D C 1.021 177.369 176.300 0.081 0.000 0.961 321 D CA 1.150 55.203 54.000 0.089 0.000 0.861 321 D CB -0.410 40.440 40.800 0.083 0.000 0.997 321 D HN 0.550 nan 8.370 nan 0.000 0.486 322 S N -0.434 115.325 115.700 0.100 0.000 2.704 322 S HA 0.275 4.708 4.470 -0.060 0.000 0.305 322 S C 0.913 175.563 174.600 0.084 0.000 1.107 322 S CA -0.695 57.559 58.200 0.090 0.000 0.993 322 S CB 2.722 65.986 63.200 0.106 0.000 1.110 322 S HN -0.176 nan 8.310 nan 0.000 0.534 323 E N 0.637 120.878 120.200 0.069 0.000 2.110 323 E HA -0.183 4.131 4.350 -0.060 0.000 0.193 323 E C 1.684 178.310 176.600 0.044 0.000 0.988 323 E CA 1.794 58.221 56.400 0.044 0.000 0.804 323 E CB -0.739 28.982 29.700 0.035 0.000 0.745 323 E HN 0.926 nan 8.360 nan 0.000 0.458 324 H N 1.564 120.636 119.070 0.002 0.000 2.290 324 H HA -0.081 4.440 4.556 -0.058 0.000 0.298 324 H C 1.727 177.045 175.328 -0.017 0.000 1.087 324 H CA 2.200 58.243 56.048 -0.009 0.000 1.291 324 H CB 0.038 29.804 29.762 0.006 0.000 1.369 324 H HN 0.017 nan 8.280 nan 0.000 0.492 325 N N 0.384 119.119 118.700 0.057 0.000 2.244 325 N HA -0.102 4.602 4.740 -0.060 0.000 0.183 325 N C 1.685 177.172 175.510 -0.039 0.000 1.016 325 N CA 1.049 54.127 53.050 0.048 0.000 0.866 325 N CB -0.126 38.516 38.487 0.259 0.000 0.980 325 N HN 0.462 nan 8.380 nan 0.000 0.430 326 K N 0.202 120.590 120.400 -0.020 0.000 2.057 326 K HA -0.063 4.220 4.320 -0.060 0.000 0.206 326 K C 1.846 178.373 176.600 -0.123 0.000 1.050 326 K CA 0.610 56.875 56.287 -0.038 0.000 0.935 326 K CB -0.178 32.316 32.500 -0.010 0.000 0.715 326 K HN 0.029 nan 8.250 nan 0.000 0.439 327 L N 1.729 122.860 121.223 -0.153 0.000 2.005 327 L HA -0.134 4.169 4.340 -0.060 0.000 0.207 327 L C 1.866 178.590 176.870 -0.242 0.000 1.072 327 L CA 1.836 56.572 54.840 -0.174 0.000 0.744 327 L CB -0.282 41.683 42.059 -0.157 0.000 0.895 327 L HN -0.062 nan 8.230 nan 0.000 0.433 328 K N 0.026 120.193 120.400 -0.387 0.000 2.103 328 K HA -0.094 4.190 4.320 -0.060 0.000 0.207 328 K C 2.077 178.403 176.600 -0.456 0.000 1.048 328 K CA 1.340 57.356 56.287 -0.452 0.000 0.930 328 K CB -0.732 31.248 32.500 -0.866 0.000 0.716 328 K HN 0.500 nan 8.250 nan 0.000 0.444 329 A N 1.172 123.732 122.820 -0.433 0.000 1.877 329 A HA -0.185 4.099 4.320 -0.060 0.000 0.216 329 A C 2.361 179.593 177.584 -0.588 0.000 1.186 329 A CA 2.438 54.221 52.037 -0.423 0.000 0.620 329 A CB -0.728 18.114 19.000 -0.263 0.000 0.822 329 A HN 0.425 nan 8.150 nan 0.000 0.443 330 S N -0.591 114.891 115.700 -0.363 0.000 2.402 330 S HA -0.228 4.206 4.470 -0.060 0.000 0.229 330 S C 1.973 176.434 174.600 -0.231 0.000 1.021 330 S CA 1.571 59.603 58.200 -0.279 0.000 0.974 330 S CB -0.466 62.633 63.200 -0.168 0.000 0.800 330 S HN 0.671 nan 8.310 nan 0.000 0.484 331 Q N 0.494 120.181 119.800 -0.188 0.000 2.123 331 Q HA 0.134 4.437 4.340 -0.060 0.000 0.199 331 Q C 2.639 178.466 176.000 -0.287 0.000 0.966 331 Q CA 1.213 56.982 55.803 -0.057 0.000 0.845 331 Q CB -0.441 28.382 28.738 0.141 0.000 0.907 331 Q HN 0.763 nan 8.270 nan 0.000 0.439 332 A N 1.412 123.833 122.820 -0.665 0.000 1.902 332 A HA -0.206 4.078 4.320 -0.060 0.000 0.217 332 A C 2.051 179.311 177.584 -0.540 0.000 1.181 332 A CA 1.394 52.831 52.037 -1.001 0.000 0.623 332 A CB -0.457 18.098 19.000 -0.742 0.000 0.818 332 A HN 0.181 nan 8.150 nan 0.000 0.443 333 R N -0.569 119.665 120.500 -0.443 0.000 2.092 333 R HA -0.168 4.136 4.340 -0.060 0.000 0.231 333 R C 1.860 178.028 176.300 -0.221 0.000 1.119 333 R CA 1.724 57.669 56.100 -0.257 0.000 0.970 333 R CB -0.347 29.832 30.300 -0.201 0.000 0.864 333 R HN 0.595 nan 8.270 nan 0.000 0.440 334 D N 0.197 120.478 120.400 -0.198 0.000 2.104 334 D HA -0.201 4.403 4.640 -0.060 0.000 0.194 334 D C 1.852 178.036 176.300 -0.194 0.000 0.994 334 D CA 0.964 54.891 54.000 -0.121 0.000 0.830 334 D CB -0.024 40.801 40.800 0.042 0.000 0.959 334 D HN 0.145 nan 8.370 nan 0.000 0.452 335 L N 0.219 121.235 121.223 -0.344 0.000 2.046 335 L HA -0.043 4.261 4.340 -0.060 0.000 0.208 335 L C 2.218 178.875 176.870 -0.355 0.000 1.077 335 L CA 1.422 55.945 54.840 -0.528 0.000 0.747 335 L CB -0.696 40.932 42.059 -0.718 0.000 0.896 335 L HN 0.217 nan 8.230 nan 0.000 0.432 336 L N -0.676 120.339 121.223 -0.347 0.000 2.012 336 L HA -0.275 4.028 4.340 -0.060 0.000 0.210 336 L C 2.710 179.346 176.870 -0.391 0.000 1.073 336 L CA 1.811 56.482 54.840 -0.281 0.000 0.748 336 L CB -0.657 41.243 42.059 -0.266 0.000 0.891 336 L HN 0.575 nan 8.230 nan 0.000 0.431 337 S N -0.774 114.447 115.700 -0.798 0.000 2.440 337 S HA -0.213 4.221 4.470 -0.060 0.000 0.238 337 S C 1.777 175.979 174.600 -0.664 0.000 1.010 337 S CA 1.111 58.365 58.200 -1.576 0.000 0.972 337 S CB -0.257 62.190 63.200 -1.256 0.000 0.774 337 S HN 0.435 nan 8.310 nan 0.000 0.501 338 K N -0.125 120.069 120.400 -0.344 0.000 2.356 338 K HA 0.330 4.614 4.320 -0.060 0.000 0.195 338 K C 1.911 178.478 176.600 -0.056 0.000 1.037 338 K CA 0.491 56.692 56.287 -0.142 0.000 1.014 338 K CB -0.046 32.412 32.500 -0.070 0.000 0.815 338 K HN 0.429 nan 8.250 nan 0.000 0.507 339 M N 0.237 119.787 119.600 -0.084 0.000 2.447 339 M HA 0.076 4.520 4.480 -0.060 0.000 0.266 339 M C 0.676 176.987 176.300 0.018 0.000 1.120 339 M CA 0.725 56.018 55.300 -0.012 0.000 1.166 339 M CB 0.338 32.902 32.600 -0.060 0.000 1.349 339 M HN -0.023 nan 8.290 nan 0.000 0.463 340 L N 2.083 123.289 121.223 -0.029 0.000 2.583 340 L HA 0.205 4.509 4.340 -0.060 0.000 0.239 340 L C -0.911 176.129 176.870 0.284 0.000 1.347 340 L CA -0.503 54.298 54.840 -0.065 0.000 1.246 340 L CB -0.395 41.736 42.059 0.119 0.000 1.496 340 L HN -0.048 nan 8.230 nan 0.000 0.413 341 V N 1.457 121.618 119.914 0.410 0.000 2.444 341 V HA 0.229 4.313 4.120 -0.060 0.000 0.294 341 V C 1.220 177.596 176.094 0.471 0.000 1.022 341 V CA -0.453 62.076 62.300 0.382 0.000 0.850 341 V CB 2.134 34.087 31.823 0.217 0.000 0.992 341 V HN 0.416 nan 8.190 nan 0.000 0.426 342 I N 1.435 122.171 120.570 0.277 0.000 2.208 342 I HA -0.105 4.029 4.170 -0.060 0.000 0.245 342 I C 1.182 177.170 176.117 -0.216 0.000 1.097 342 I CA 1.325 62.569 61.300 -0.094 0.000 1.363 342 I CB 0.059 37.882 38.000 -0.294 0.000 1.051 342 I HN 0.659 nan 8.210 nan 0.000 0.413 343 D N 2.118 122.428 120.400 -0.150 0.000 2.325 343 D HA 0.053 4.657 4.640 -0.060 0.000 0.251 343 D C -1.548 174.848 176.300 0.160 0.000 1.196 343 D CA -2.460 51.569 54.000 0.047 0.000 0.866 343 D CB 1.200 42.066 40.800 0.110 0.000 1.101 343 D HN 0.019 nan 8.370 nan 0.000 0.476 344 P HA -0.088 nan 4.420 nan 0.000 0.225 344 P C 0.847 178.238 177.300 0.151 0.000 1.148 344 P CA 0.540 63.748 63.100 0.180 0.000 0.779 344 P CB 0.237 32.044 31.700 0.177 0.000 0.780 345 A N 0.570 123.479 122.820 0.150 0.000 2.014 345 A HA -0.076 4.208 4.320 -0.060 0.000 0.218 345 A C 2.017 179.665 177.584 0.106 0.000 1.163 345 A CA 1.180 53.286 52.037 0.116 0.000 0.652 345 A CB -0.624 18.443 19.000 0.111 0.000 0.808 345 A HN 0.174 nan 8.150 nan 0.000 0.449 346 K N -0.961 119.508 120.400 0.116 0.000 2.358 346 K HA 0.136 4.420 4.320 -0.060 0.000 0.200 346 K C 0.619 177.282 176.600 0.105 0.000 1.030 346 K CA -0.292 56.054 56.287 0.100 0.000 1.097 346 K CB 0.500 33.056 32.500 0.093 0.000 0.862 346 K HN 0.316 nan 8.250 nan 0.000 0.534 347 R N 2.050 122.627 120.500 0.129 0.000 2.357 347 R HA 0.242 4.545 4.340 -0.060 0.000 0.296 347 R C -0.086 176.287 176.300 0.121 0.000 1.052 347 R CA -0.314 55.872 56.100 0.143 0.000 0.988 347 R CB 0.632 31.054 30.300 0.203 0.000 1.025 347 R HN 0.074 nan 8.270 nan 0.000 0.469 348 I N 2.816 123.447 120.570 0.102 0.000 3.045 348 I HA -0.078 4.056 4.170 -0.060 0.000 0.288 348 I C 0.240 176.427 176.117 0.116 0.000 1.238 348 I CA 0.516 61.874 61.300 0.097 0.000 1.396 348 I CB 0.801 38.850 38.000 0.081 0.000 1.355 348 I HN 0.862 nan 8.210 nan 0.000 0.601 349 S N 4.706 120.476 115.700 0.116 0.000 2.713 349 S HA 0.276 4.710 4.470 -0.060 0.000 0.283 349 S C 0.906 175.591 174.600 0.143 0.000 1.161 349 S CA -0.772 57.506 58.200 0.130 0.000 0.999 349 S CB 1.680 64.950 63.200 0.118 0.000 1.039 349 S HN 0.520 nan 8.310 nan 0.000 0.548 350 V N 1.191 121.206 119.914 0.167 0.000 2.295 350 V HA -0.157 3.927 4.120 -0.060 0.000 0.246 350 V C 2.179 178.368 176.094 0.157 0.000 1.049 350 V CA 2.234 64.631 62.300 0.161 0.000 1.024 350 V CB -0.938 31.002 31.823 0.195 0.000 0.648 350 V HN 0.853 nan 8.190 nan 0.000 0.447 351 D N -0.076 120.421 120.400 0.163 0.000 2.144 351 D HA -0.148 4.455 4.640 -0.060 0.000 0.199 351 D C 1.857 178.259 176.300 0.170 0.000 0.984 351 D CA 1.322 55.426 54.000 0.173 0.000 0.834 351 D CB -0.238 40.653 40.800 0.152 0.000 0.955 351 D HN 0.445 nan 8.370 nan 0.000 0.465 352 D N 0.357 120.845 120.400 0.146 0.000 2.194 352 D HA -0.011 4.593 4.640 -0.060 0.000 0.204 352 D C 2.019 178.426 176.300 0.179 0.000 0.964 352 D CA 0.706 54.790 54.000 0.140 0.000 0.846 352 D CB -0.139 40.731 40.800 0.117 0.000 0.962 352 D HN 0.097 nan 8.370 nan 0.000 0.490 353 A N 0.649 123.574 122.820 0.174 0.000 1.930 353 A HA -0.084 4.200 4.320 -0.060 0.000 0.217 353 A C 2.257 179.991 177.584 0.251 0.000 1.175 353 A CA 0.739 52.886 52.037 0.184 0.000 0.627 353 A CB -0.685 18.389 19.000 0.123 0.000 0.815 353 A HN 0.202 nan 8.150 nan 0.000 0.443 354 L N -0.711 120.671 121.223 0.264 0.000 2.362 354 L HA -0.129 4.174 4.340 -0.060 0.000 0.219 354 L C 2.323 179.424 176.870 0.384 0.000 1.134 354 L CA 0.689 55.752 54.840 0.372 0.000 0.807 354 L CB -0.176 42.127 42.059 0.407 0.000 0.927 354 L HN 0.380 nan 8.230 nan 0.000 0.447 355 Q N -1.559 118.393 119.800 0.254 0.000 2.392 355 Q HA 0.034 4.337 4.340 -0.060 0.000 0.203 355 Q C 0.545 176.622 176.000 0.129 0.000 0.917 355 Q CA 0.160 56.042 55.803 0.131 0.000 0.939 355 Q CB 0.110 28.889 28.738 0.070 0.000 1.063 355 Q HN 0.429 nan 8.270 nan 0.000 0.516 356 H N 1.845 120.981 119.070 0.111 0.000 2.815 356 H HA 0.017 4.558 4.556 -0.026 0.000 0.350 356 H C -1.697 173.689 175.328 0.098 0.000 1.080 356 H CA -1.386 54.719 56.048 0.095 0.000 1.433 356 H CB 1.497 31.328 29.762 0.114 0.000 1.432 356 H HN -0.158 nan 8.280 nan 0.000 0.592 357 P HA -0.194 nan 4.420 nan 0.000 0.217 357 P C 1.129 178.544 177.300 0.193 0.000 1.148 357 P CA 1.218 64.323 63.100 0.009 0.000 0.828 357 P CB -0.154 31.475 31.700 -0.118 0.000 0.783 358 Y N -0.211 120.292 120.300 0.338 0.000 2.242 358 Y HA -0.149 4.358 4.550 -0.072 0.000 0.291 358 Y C 1.930 177.959 175.900 0.216 0.000 1.137 358 Y CA 1.358 59.589 58.100 0.219 0.000 1.181 358 Y CB -0.401 38.169 38.460 0.182 0.000 0.989 358 Y HN -0.156 nan 8.280 nan 0.000 0.527 359 I N -0.589 120.168 120.570 0.312 0.000 2.628 359 I HA -0.158 3.976 4.170 -0.060 0.000 0.255 359 I C 2.078 178.332 176.117 0.228 0.000 1.119 359 I CA 0.767 62.255 61.300 0.314 0.000 1.448 359 I CB -1.589 36.644 38.000 0.389 0.000 1.133 359 I HN 0.250 nan 8.210 nan 0.000 0.438 360 N N 1.222 120.033 118.700 0.184 0.000 2.187 360 N HA -0.210 4.494 4.740 -0.060 0.000 0.194 360 N C 1.847 177.338 175.510 -0.032 0.000 1.002 360 N CA 1.774 54.891 53.050 0.111 0.000 0.882 360 N CB 0.202 38.715 38.487 0.043 0.000 1.003 360 N HN 0.298 nan 8.380 nan 0.000 0.443 361 V N -3.025 116.761 119.914 -0.214 0.000 3.330 361 V HA -0.089 3.994 4.120 -0.060 0.000 0.273 361 V C 0.927 176.651 176.094 -0.617 0.000 1.179 361 V CA 1.080 63.112 62.300 -0.447 0.000 1.174 361 V CB -1.035 30.406 31.823 -0.637 0.000 0.794 361 V HN 0.376 nan 8.190 nan 0.000 0.527 362 W N -2.273 118.873 121.300 -0.257 0.000 2.901 362 W HA 0.404 5.034 4.660 -0.049 0.000 0.281 362 W C 0.898 177.048 176.519 -0.615 0.000 1.167 362 W CA -0.864 56.156 57.345 -0.541 0.000 1.506 362 W CB -0.059 28.841 29.460 -0.934 0.000 0.985 362 W HN 0.133 nan 8.180 nan 0.000 0.590 363 Y N 3.629 123.781 120.300 -0.247 0.000 3.036 363 Y HA -0.166 4.352 4.550 -0.054 0.000 0.354 363 Y C 0.101 176.068 175.900 0.112 0.000 1.267 363 Y CA 0.974 59.104 58.100 0.050 0.000 1.606 363 Y CB 0.110 38.627 38.460 0.096 0.000 1.164 363 Y HN -0.181 nan 8.280 nan 0.000 0.587 364 D N 7.880 128.259 120.400 -0.035 0.000 2.736 364 D HA 0.258 4.861 4.640 -0.060 0.000 0.243 364 D C -2.281 173.995 176.300 -0.041 0.000 1.304 364 D CA -2.135 51.913 54.000 0.081 0.000 0.934 364 D CB 2.212 43.101 40.800 0.148 0.000 1.382 364 D HN 0.181 nan 8.370 nan 0.000 0.571 365 P HA -0.117 nan 4.420 nan 0.000 0.216 365 P C 1.012 178.346 177.300 0.057 0.000 1.150 365 P CA 1.583 64.753 63.100 0.117 0.000 0.843 365 P CB 0.329 32.137 31.700 0.180 0.000 0.787 366 A N -0.537 122.313 122.820 0.050 0.000 2.067 366 A HA -0.189 4.094 4.320 -0.060 0.000 0.219 366 A C 1.931 179.509 177.584 -0.010 0.000 1.158 366 A CA 1.516 53.567 52.037 0.025 0.000 0.661 366 A CB -0.828 18.184 19.000 0.020 0.000 0.801 366 A HN 0.244 nan 8.150 nan 0.000 0.452 367 E N -1.052 119.147 120.200 -0.002 0.000 2.251 367 E HA 0.052 4.366 4.350 -0.060 0.000 0.194 367 E C 1.587 178.212 176.600 0.042 0.000 0.964 367 E CA 0.637 57.030 56.400 -0.012 0.000 0.868 367 E CB 0.149 29.878 29.700 0.049 0.000 0.828 367 E HN 0.351 nan 8.360 nan 0.000 0.481 368 V N 1.251 121.134 119.914 -0.052 0.000 2.878 368 V HA -0.060 4.024 4.120 -0.060 0.000 0.250 368 V C 0.922 177.041 176.094 0.042 0.000 1.075 368 V CA 1.244 63.491 62.300 -0.087 0.000 1.096 368 V CB -0.002 31.588 31.823 -0.387 0.000 0.724 368 V HN 0.137 nan 8.190 nan 0.000 0.467 369 E N 0.302 120.544 120.200 0.070 0.000 2.736 369 E HA 0.448 4.762 4.350 -0.060 0.000 0.208 369 E C 0.400 177.074 176.600 0.124 0.000 0.996 369 E CA -0.122 56.347 56.400 0.115 0.000 1.104 369 E CB 0.773 30.548 29.700 0.125 0.000 1.111 369 E HN 0.499 nan 8.360 nan 0.000 0.455 370 A N 2.263 125.170 122.820 0.145 0.000 2.520 370 A HA 0.176 4.460 4.320 -0.060 0.000 0.235 370 A C -2.154 175.559 177.584 0.214 0.000 1.065 370 A CA -0.953 51.172 52.037 0.146 0.000 0.764 370 A CB -0.243 18.821 19.000 0.107 0.000 1.002 370 A HN -0.022 nan 8.150 nan 0.000 0.502 371 P HA 0.172 nan 4.420 nan 0.000 0.258 371 P C -2.450 174.971 177.300 0.201 0.000 1.187 371 P CA -0.336 62.854 63.100 0.149 0.000 0.767 371 P CB -0.123 31.641 31.700 0.107 0.000 0.770 372 P HA 0.159 nan 4.420 nan 0.000 0.269 372 P C -2.250 175.049 177.300 -0.003 0.000 1.263 372 P CA -0.915 62.173 63.100 -0.019 0.000 0.813 372 P CB -0.463 31.225 31.700 -0.020 0.000 0.868 373 P HA 0.227 nan 4.420 nan 0.000 0.271 373 P C 0.185 177.481 177.300 -0.007 0.000 1.216 373 P CA 0.160 63.275 63.100 0.026 0.000 0.776 373 P CB 0.448 32.190 31.700 0.070 0.000 0.881 380 L N 1.598 122.868 121.223 0.078 0.000 2.372 380 L HA 1.002 5.306 4.340 -0.060 0.000 0.274 380 L C -0.419 176.557 176.870 0.176 0.000 0.988 380 L CA -0.635 54.288 54.840 0.138 0.000 0.833 380 L CB 2.168 44.354 42.059 0.211 0.000 1.236 380 L HN 0.751 nan 8.230 nan 0.000 0.410 381 D N 1.358 121.850 120.400 0.153 0.000 2.755 381 D HA 0.517 5.121 4.640 -0.060 0.000 0.277 381 D C -0.837 175.536 176.300 0.123 0.000 1.261 381 D CA 0.727 54.825 54.000 0.165 0.000 0.759 381 D CB 1.401 42.275 40.800 0.122 0.000 1.279 381 D HN 0.805 nan 8.370 nan 0.000 0.420 382 E N -1.383 118.897 120.200 0.134 0.000 5.191 382 E HA 0.379 4.693 4.350 -0.060 0.000 0.242 382 E C -0.436 176.193 176.600 0.049 0.000 1.756 382 E CA 1.907 58.363 56.400 0.094 0.000 1.170 382 E CB -2.138 27.600 29.700 0.064 0.000 0.962 382 E HN 1.527 nan 8.360 nan 0.000 0.326 383 R N 1.366 121.887 120.500 0.034 0.000 4.167 383 R HA 0.611 4.915 4.340 -0.060 0.000 0.253 383 R C -0.105 176.068 176.300 -0.213 0.000 1.057 383 R CA 0.081 56.106 56.100 -0.124 0.000 1.305 383 R CB -0.400 29.794 30.300 -0.176 0.000 1.245 383 R HN 1.883 nan 8.270 nan 0.000 0.550 384 E N 2.497 122.544 120.200 -0.254 0.000 2.390 384 E HA 0.565 4.879 4.350 -0.060 0.000 0.261 384 E C -0.613 175.633 176.600 -0.589 0.000 1.076 384 E CA -0.319 55.959 56.400 -0.203 0.000 0.905 384 E CB 0.929 30.564 29.700 -0.109 0.000 0.984 384 E HN 0.697 nan 8.360 nan 0.000 0.427 385 H N 0.348 119.271 119.070 -0.244 0.000 3.064 385 H HA 0.206 4.725 4.556 -0.061 0.000 0.352 385 H C -0.574 174.598 175.328 -0.260 0.000 1.260 385 H CA -0.305 55.411 56.048 -0.554 0.000 1.160 385 H CB 1.802 30.669 29.762 -1.491 0.000 1.879 385 H HN 0.804 nan 8.280 nan 0.000 0.544 386 T N -1.273 113.267 114.554 -0.023 0.000 2.847 386 T HA 0.365 4.679 4.350 -0.060 0.000 0.279 386 T C 1.983 176.807 174.700 0.207 0.000 0.984 386 T CA -0.759 61.403 62.100 0.103 0.000 0.988 386 T CB 0.870 69.770 68.868 0.054 0.000 1.040 386 T HN 0.476 nan 8.240 nan 0.000 0.528 387 I N 1.148 121.878 120.570 0.267 0.000 2.118 387 I HA -0.282 3.851 4.170 -0.060 0.000 0.241 387 I C 2.770 179.010 176.117 0.205 0.000 1.070 387 I CA 2.178 63.674 61.300 0.327 0.000 1.327 387 I CB -0.714 37.438 38.000 0.253 0.000 1.034 387 I HN 0.836 nan 8.210 nan 0.000 0.405 388 E N 1.215 121.460 120.200 0.074 0.000 2.085 388 E HA -0.267 4.047 4.350 -0.060 0.000 0.194 388 E C 1.925 178.493 176.600 -0.052 0.000 0.994 388 E CA 1.561 57.946 56.400 -0.024 0.000 0.801 388 E CB -0.427 29.254 29.700 -0.032 0.000 0.743 388 E HN 0.574 nan 8.360 nan 0.000 0.453 389 E N 0.416 120.569 120.200 -0.077 0.000 2.072 389 E HA -0.133 4.181 4.350 -0.060 0.000 0.191 389 E C 1.818 178.282 176.600 -0.226 0.000 0.985 389 E CA 1.066 57.329 56.400 -0.229 0.000 0.801 389 E CB -0.245 29.235 29.700 -0.366 0.000 0.750 389 E HN 0.380 nan 8.360 nan 0.000 0.452 390 W N 1.675 122.922 121.300 -0.088 0.000 2.358 390 W HA -0.153 4.470 4.660 -0.060 0.000 0.303 390 W C 2.505 179.071 176.519 0.077 0.000 1.208 390 W CA 0.688 58.023 57.345 -0.015 0.000 1.274 390 W CB 0.082 29.614 29.460 0.120 0.000 1.138 390 W HN 0.005 nan 8.180 nan 0.000 0.515 391 K N 0.908 121.464 120.400 0.260 0.000 2.026 391 K HA -0.265 4.018 4.320 -0.060 0.000 0.208 391 K C 1.922 178.585 176.600 0.106 0.000 1.048 391 K CA 1.929 58.197 56.287 -0.030 0.000 0.929 391 K CB -0.317 31.775 32.500 -0.679 0.000 0.713 391 K HN 0.116 nan 8.250 nan 0.000 0.439 392 E N 0.374 120.585 120.200 0.017 0.000 2.107 392 E HA -0.142 4.171 4.350 -0.060 0.000 0.191 392 E C 2.105 178.751 176.600 0.076 0.000 0.982 392 E CA 0.646 57.061 56.400 0.025 0.000 0.809 392 E CB 0.047 29.719 29.700 -0.047 0.000 0.756 392 E HN 0.299 nan 8.360 nan 0.000 0.459 393 L N 0.546 121.799 121.223 0.051 0.000 2.046 393 L HA -0.194 4.110 4.340 -0.060 0.000 0.208 393 L C 2.427 179.469 176.870 0.286 0.000 1.077 393 L CA 1.006 55.890 54.840 0.074 0.000 0.747 393 L CB -0.252 41.724 42.059 -0.139 0.000 0.896 393 L HN 0.254 nan 8.230 nan 0.000 0.432 394 I N -1.766 119.032 120.570 0.380 0.000 2.286 394 I HA -0.315 3.819 4.170 -0.060 0.000 0.245 394 I C 2.492 178.733 176.117 0.207 0.000 1.104 394 I CA 1.092 62.641 61.300 0.414 0.000 1.397 394 I CB -0.324 38.000 38.000 0.540 0.000 1.072 394 I HN 0.182 nan 8.210 nan 0.000 0.417 395 Y N 2.194 122.445 120.300 -0.081 0.000 2.207 395 Y HA -0.263 4.251 4.550 -0.060 0.000 0.287 395 Y C 2.378 178.100 175.900 -0.296 0.000 1.156 395 Y CA 1.635 59.373 58.100 -0.603 0.000 1.182 395 Y CB -0.195 37.829 38.460 -0.727 0.000 0.979 395 Y HN 0.002 nan 8.280 nan 0.000 0.521 396 K N -0.448 119.877 120.400 -0.125 0.000 2.057 396 K HA -0.187 4.097 4.320 -0.060 0.000 0.206 396 K C 2.027 178.545 176.600 -0.135 0.000 1.050 396 K CA 1.416 57.612 56.287 -0.152 0.000 0.935 396 K CB -0.146 32.347 32.500 -0.012 0.000 0.715 396 K HN 0.154 nan 8.250 nan 0.000 0.439 397 E N 0.896 121.075 120.200 -0.034 0.000 2.077 397 E HA -0.142 4.172 4.350 -0.060 0.000 0.193 397 E C 1.815 178.363 176.600 -0.088 0.000 0.989 397 E CA 0.974 57.355 56.400 -0.032 0.000 0.800 397 E CB -0.103 29.603 29.700 0.010 0.000 0.746 397 E HN -0.012 nan 8.360 nan 0.000 0.452 398 V N 0.363 120.202 119.914 -0.125 0.000 2.261 398 V HA -0.279 3.804 4.120 -0.060 0.000 0.246 398 V C 2.336 178.324 176.094 -0.177 0.000 1.047 398 V CA 1.886 64.110 62.300 -0.127 0.000 1.015 398 V CB -0.452 31.293 31.823 -0.130 0.000 0.642 398 V HN 0.364 nan 8.190 nan 0.000 0.446 399 M N -1.148 118.238 119.600 -0.357 0.000 2.229 399 M HA 0.010 4.454 4.480 -0.060 0.000 0.264 399 M C 1.059 177.256 176.300 -0.172 0.000 1.063 399 M CA 0.759 55.868 55.300 -0.319 0.000 1.114 399 M CB -1.714 30.556 32.600 -0.551 0.000 1.387 399 M HN 0.621 nan 8.290 nan 0.000 0.420 400 N N 0.000 118.608 118.700 -0.153 0.000 1.763 400 N HA 0.000 4.704 4.740 -0.060 0.000 0.220 400 N CA 0.000 52.999 53.050 -0.086 0.000 0.885 400 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 400 N HN 0.000 nan 8.380 nan 0.000 0.667