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 2iwa_1_A DATA FIRST_RESID 23 DATA SEQUENCE RPSSRVYIVE VLNEFPHDPY AFTQGLVYAE NDTLFESTGL YGRSSVRQVA DATA SEQUENCE LQTGKVENIH KMDDSYFGEG LTLLNEKLYQ VVWLKNIGFI YDRRTLSNIK DATA SEQUENCE NFTHQMKDGW GLATDGKILY GSDGTSILYE IDPHTFKLIK KHNVKYNGHR DATA SEQUENCE VIRLNELEYI NGEVWANIWQ TDcIARISAK DGTLLGWILL PNLRKKLIDE DATA SEQUENCE GFRDIDVLNG IAWDQENKRI FVTGKLWPKL FEIKLHLVRH RIPDGYIERH DATA SEQUENCE cLNL 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 23 R HA 0.000 nan 4.340 nan 0.000 0.208 23 R C 0.000 176.282 176.300 -0.031 0.000 0.893 23 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 23 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 24 P HA 0.251 nan 4.420 nan 0.000 0.274 24 P C -0.690 176.582 177.300 -0.047 0.000 1.231 24 P CA -0.641 62.433 63.100 -0.042 0.000 0.790 24 P CB 1.083 32.752 31.700 -0.053 0.000 0.951 25 S N 0.823 116.502 115.700 -0.035 0.000 3.919 25 S HA 0.085 4.554 4.470 -0.001 0.000 0.245 25 S C 1.404 175.973 174.600 -0.051 0.000 1.344 25 S CA -0.269 57.909 58.200 -0.036 0.000 0.896 25 S CB -0.504 62.687 63.200 -0.015 0.000 1.557 25 S HN 0.383 nan 8.310 nan 0.000 0.468 26 S N 2.657 118.298 115.700 -0.098 0.000 2.383 26 S HA -0.057 4.412 4.470 -0.001 0.000 0.227 26 S C 1.012 175.536 174.600 -0.126 0.000 1.026 26 S CA 0.372 58.498 58.200 -0.123 0.000 0.981 26 S CB -0.146 62.931 63.200 -0.205 0.000 0.818 26 S HN 0.770 nan 8.310 nan 0.000 0.472 27 R N -0.106 120.272 120.500 -0.202 0.000 3.516 27 R HA -0.143 4.197 4.340 -0.001 0.000 0.271 27 R C -1.375 174.750 176.300 -0.292 0.000 1.098 27 R CA 0.178 56.162 56.100 -0.193 0.000 0.732 27 R CB -2.132 28.171 30.300 0.006 0.000 1.152 27 R HN 0.207 nan 8.270 nan 0.000 0.455 28 V N 0.683 120.256 119.914 -0.569 0.000 2.638 28 V HA 0.528 4.647 4.120 -0.001 0.000 0.306 28 V C -0.536 175.148 176.094 -0.684 0.000 1.052 28 V CA -0.805 61.258 62.300 -0.396 0.000 0.885 28 V CB 1.826 33.539 31.823 -0.182 0.000 0.999 28 V HN 0.129 nan 8.190 nan 0.000 0.424 29 Y N 4.138 124.417 120.300 -0.035 0.000 2.462 29 Y HA 0.758 5.308 4.550 -0.001 0.000 0.346 29 Y C 0.274 176.173 175.900 -0.001 0.000 0.976 29 Y CA -0.949 57.132 58.100 -0.032 0.000 1.044 29 Y CB 1.880 40.289 38.460 -0.084 0.000 1.230 29 Y HN 0.653 nan 8.280 nan 0.000 0.455 30 I N 0.585 121.261 120.570 0.176 0.000 2.947 30 I HA 0.914 5.083 4.170 -0.001 0.000 0.314 30 I C -0.728 175.496 176.117 0.178 0.000 1.028 30 I CA -1.456 59.929 61.300 0.141 0.000 1.077 30 I CB 1.967 40.031 38.000 0.107 0.000 1.274 30 I HN 0.371 nan 8.210 nan 0.000 0.485 31 V N -0.075 119.921 119.914 0.136 0.000 2.656 31 V HA 0.580 4.699 4.120 -0.001 0.000 0.307 31 V C -0.654 175.523 176.094 0.139 0.000 1.051 31 V CA -0.524 61.860 62.300 0.141 0.000 0.893 31 V CB 1.591 33.465 31.823 0.085 0.000 0.999 31 V HN 0.994 nan 8.190 nan 0.000 0.426 32 E N 3.091 123.413 120.200 0.203 0.000 2.175 32 E HA 0.574 4.923 4.350 -0.001 0.000 0.278 32 E C -1.177 175.490 176.600 0.111 0.000 0.969 32 E CA -0.800 55.697 56.400 0.162 0.000 0.796 32 E CB 2.129 32.006 29.700 0.295 0.000 1.104 32 E HN 0.742 nan 8.360 nan 0.000 0.395 33 V N 6.879 126.836 119.914 0.071 0.000 2.455 33 V HA 0.025 4.145 4.120 -0.001 0.000 0.273 33 V C 1.206 177.372 176.094 0.120 0.000 1.045 33 V CA 0.170 62.533 62.300 0.106 0.000 0.976 33 V CB 0.837 32.717 31.823 0.095 0.000 0.993 33 V HN 0.828 nan 8.190 nan 0.000 0.475 34 L N 3.626 124.932 121.223 0.139 0.000 2.253 34 L HA 0.271 4.611 4.340 -0.001 0.000 0.205 34 L C 0.694 177.615 176.870 0.085 0.000 1.078 34 L CA 0.788 55.693 54.840 0.108 0.000 0.805 34 L CB 0.091 42.212 42.059 0.103 0.000 0.963 34 L HN 0.634 nan 8.230 nan 0.000 0.459 35 N N -0.529 118.231 118.700 0.101 0.000 2.484 35 N HA 0.319 5.059 4.740 -0.001 0.000 0.269 35 N C -1.338 174.086 175.510 -0.143 0.000 1.237 35 N CA -0.462 52.526 53.050 -0.102 0.000 0.838 35 N CB 2.339 40.692 38.487 -0.224 0.000 1.593 35 N HN -0.020 nan 8.380 nan 0.000 0.485 36 E N 0.697 120.668 120.200 -0.381 0.000 2.212 36 E HA 0.572 4.922 4.350 -0.001 0.000 0.268 36 E C -1.102 175.101 176.600 -0.662 0.000 0.902 36 E CA -0.479 55.716 56.400 -0.342 0.000 0.779 36 E CB 1.905 31.521 29.700 -0.140 0.000 1.172 36 E HN 0.310 nan 8.360 nan 0.000 0.409 37 F N 1.229 121.123 119.950 -0.094 0.000 2.588 37 F HA 0.410 4.936 4.527 -0.001 0.000 0.314 37 F C -2.305 173.437 175.800 -0.098 0.000 1.069 37 F CA -2.576 55.384 58.000 -0.067 0.000 0.931 37 F CB 1.454 40.420 39.000 -0.055 0.000 1.260 37 F HN 0.218 nan 8.300 nan 0.000 0.465 38 P HA 0.094 nan 4.420 nan 0.000 0.271 38 P C -1.185 176.169 177.300 0.091 0.000 1.218 38 P CA 0.142 63.270 63.100 0.048 0.000 0.780 38 P CB 0.487 32.207 31.700 0.032 0.000 0.901 39 H N 1.688 120.726 119.070 -0.054 0.000 2.717 39 H HA 0.199 4.754 4.556 -0.001 0.000 0.366 39 H C -0.836 174.470 175.328 -0.036 0.000 1.132 39 H CA -0.746 55.279 56.048 -0.039 0.000 1.180 39 H CB 1.654 31.402 29.762 -0.023 0.000 1.678 39 H HN 0.289 nan 8.280 nan 0.000 0.537 40 D N 5.618 125.671 120.400 -0.579 0.000 2.451 40 D HA -0.020 4.619 4.640 -0.001 0.000 0.254 40 D C -1.551 174.539 176.300 -0.350 0.000 1.204 40 D CA -1.467 52.306 54.000 -0.378 0.000 0.896 40 D CB 1.241 41.850 40.800 -0.318 0.000 1.136 40 D HN 0.397 nan 8.370 nan 0.000 0.499 41 P HA -0.092 nan 4.420 nan 0.000 0.237 41 P C 0.401 177.522 177.300 -0.298 0.000 1.178 41 P CA 0.677 63.647 63.100 -0.217 0.000 0.766 41 P CB -0.050 31.462 31.700 -0.313 0.000 0.876 42 Y N -0.111 120.182 120.300 -0.012 0.000 2.457 42 Y HA 0.380 4.930 4.550 -0.001 0.000 0.263 42 Y C 1.370 177.290 175.900 0.034 0.000 1.164 42 Y CA -0.489 57.626 58.100 0.025 0.000 1.274 42 Y CB 0.047 38.507 38.460 -0.001 0.000 1.097 42 Y HN -0.108 nan 8.280 nan 0.000 0.523 43 A N 0.393 123.264 122.820 0.086 0.000 2.302 43 A HA 0.247 4.566 4.320 -0.001 0.000 0.295 43 A C -0.913 176.796 177.584 0.208 0.000 1.235 43 A CA -0.291 51.799 52.037 0.087 0.000 0.876 43 A CB -0.539 18.411 19.000 -0.083 0.000 1.133 43 A HN 0.349 nan 8.150 nan 0.000 0.533 44 F N 3.785 123.752 119.950 0.028 0.000 2.567 44 F HA 0.217 4.744 4.527 -0.001 0.000 0.352 44 F C 0.685 176.485 175.800 0.001 0.000 1.229 44 F CA 0.054 58.063 58.000 0.016 0.000 1.228 44 F CB 0.068 39.043 39.000 -0.043 0.000 1.568 44 F HN 0.511 nan 8.300 nan 0.000 0.634 45 T N 4.601 119.102 114.554 -0.088 0.000 2.867 45 T HA 0.015 4.365 4.350 -0.001 0.000 0.297 45 T C 0.895 175.514 174.700 -0.135 0.000 0.989 45 T CA 0.009 62.066 62.100 -0.071 0.000 1.159 45 T CB 0.724 69.526 68.868 -0.111 0.000 0.928 45 T HN 0.542 nan 8.240 nan 0.000 0.538 46 Q N 1.207 120.985 119.800 -0.037 0.000 2.179 46 Q HA 0.249 4.589 4.340 -0.001 0.000 0.244 46 Q C 0.739 176.754 176.000 0.025 0.000 0.808 46 Q CA -0.020 55.766 55.803 -0.029 0.000 0.955 46 Q CB 1.695 30.447 28.738 0.024 0.000 1.141 46 Q HN 0.791 nan 8.270 nan 0.000 0.485 47 G N 1.067 109.895 108.800 0.046 0.000 2.746 47 G HA2 0.584 4.543 3.960 -0.001 0.000 0.297 47 G HA3 0.584 4.543 3.960 -0.001 0.000 0.297 47 G C -2.123 172.827 174.900 0.084 0.000 1.426 47 G CA -0.324 44.827 45.100 0.085 0.000 0.989 47 G HN -0.023 nan 8.290 nan 0.000 0.520 48 L N 1.768 123.053 121.223 0.104 0.000 2.493 48 L HA 0.802 5.141 4.340 -0.001 0.000 0.265 48 L C -1.222 175.742 176.870 0.157 0.000 0.954 48 L CA -0.596 54.310 54.840 0.110 0.000 0.844 48 L CB 2.338 44.441 42.059 0.074 0.000 1.302 48 L HN 0.469 nan 8.230 nan 0.000 0.405 49 V N 4.084 124.106 119.914 0.180 0.000 2.841 49 V HA 0.421 4.541 4.120 -0.001 0.000 0.310 49 V C -1.474 174.757 176.094 0.229 0.000 1.090 49 V CA -0.698 61.739 62.300 0.228 0.000 0.930 49 V CB 2.082 34.058 31.823 0.256 0.000 1.014 49 V HN 0.639 nan 8.190 nan 0.000 0.425 50 Y N 3.120 123.508 120.300 0.146 0.000 2.331 50 Y HA 0.699 5.248 4.550 -0.001 0.000 0.338 50 Y C 0.496 176.465 175.900 0.114 0.000 0.992 50 Y CA 0.249 58.402 58.100 0.088 0.000 1.121 50 Y CB 1.799 40.326 38.460 0.112 0.000 1.184 50 Y HN 0.751 nan 8.280 nan 0.000 0.469 51 A N 4.268 126.854 122.820 -0.391 0.000 2.179 51 A HA 0.378 4.698 4.320 -0.001 0.000 0.224 51 A C -0.062 177.380 177.584 -0.237 0.000 1.759 51 A CA 0.917 52.881 52.037 -0.122 0.000 0.688 51 A CB -0.032 19.034 19.000 0.110 0.000 1.342 51 A HN 0.714 nan 8.150 nan 0.000 0.543 52 E N -1.686 118.256 120.200 -0.430 0.000 2.422 52 E HA 0.183 4.533 4.350 -0.001 0.000 0.280 52 E C -1.526 174.933 176.600 -0.234 0.000 1.091 52 E CA -0.733 55.559 56.400 -0.180 0.000 0.849 52 E CB -0.126 29.560 29.700 -0.023 0.000 1.353 52 E HN 0.225 nan 8.360 nan 0.000 0.449 53 N N 1.381 120.060 118.700 -0.035 0.000 2.714 53 N HA -0.178 4.562 4.740 -0.001 0.000 0.252 53 N C -0.920 174.526 175.510 -0.107 0.000 1.014 53 N CA 1.604 54.630 53.050 -0.040 0.000 0.735 53 N CB -1.306 37.146 38.487 -0.058 0.000 0.924 53 N HN 0.709 nan 8.380 nan 0.000 0.540 54 D N -2.555 117.806 120.400 -0.066 0.000 2.837 54 D HA -0.168 4.471 4.640 -0.001 0.000 0.230 54 D C -0.646 175.455 176.300 -0.332 0.000 1.152 54 D CA 1.682 55.600 54.000 -0.136 0.000 0.736 54 D CB -1.415 39.328 40.800 -0.094 0.000 1.084 54 D HN 0.480 nan 8.370 nan 0.000 0.429 55 T N 0.454 114.700 114.554 -0.513 0.000 2.770 55 T HA 0.638 4.987 4.350 -0.001 0.000 0.283 55 T C 0.640 174.937 174.700 -0.673 0.000 0.988 55 T CA -0.640 61.140 62.100 -0.533 0.000 0.957 55 T CB 1.449 70.049 68.868 -0.447 0.000 0.930 55 T HN 0.017 nan 8.240 nan 0.000 0.443 56 L N 2.707 123.578 121.223 -0.588 0.000 2.334 56 L HA 0.711 5.050 4.340 -0.001 0.000 0.270 56 L C -0.867 175.644 176.870 -0.599 0.000 1.018 56 L CA -1.072 53.506 54.840 -0.437 0.000 0.811 56 L CB 1.262 43.149 42.059 -0.287 0.000 1.271 56 L HN 0.533 nan 8.230 nan 0.000 0.443 57 F N 0.084 119.979 119.950 -0.092 0.000 2.532 57 F HA 0.532 5.058 4.527 -0.001 0.000 0.321 57 F C 0.001 175.783 175.800 -0.029 0.000 1.089 57 F CA -0.524 57.439 58.000 -0.062 0.000 0.926 57 F CB 2.058 41.028 39.000 -0.050 0.000 1.168 57 F HN 0.391 nan 8.300 nan 0.000 0.459 58 E N 0.916 121.201 120.200 0.142 0.000 2.331 58 E HA 0.483 4.833 4.350 -0.001 0.000 0.275 58 E C -1.686 174.954 176.600 0.067 0.000 0.895 58 E CA -0.618 55.836 56.400 0.089 0.000 0.753 58 E CB 2.079 31.817 29.700 0.063 0.000 1.216 58 E HN 0.500 nan 8.360 nan 0.000 0.434 59 S N 2.188 117.925 115.700 0.063 0.000 2.454 59 S HA 0.557 5.027 4.470 -0.001 0.000 0.306 59 S C -0.774 173.851 174.600 0.042 0.000 1.100 59 S CA -0.345 57.880 58.200 0.043 0.000 1.087 59 S CB 1.127 64.370 63.200 0.071 0.000 1.019 59 S HN 0.538 nan 8.310 nan 0.000 0.480 60 T N 1.839 116.407 114.554 0.023 0.000 2.912 60 T HA 0.824 5.174 4.350 -0.001 0.000 0.288 60 T C 0.533 175.205 174.700 -0.046 0.000 1.030 60 T CA -0.522 61.593 62.100 0.025 0.000 1.020 60 T CB 1.353 70.239 68.868 0.029 0.000 1.056 60 T HN 0.694 nan 8.240 nan 0.000 0.480 61 G N 0.989 109.748 108.800 -0.067 0.000 2.702 61 G HA2 0.720 4.680 3.960 -0.001 0.000 0.254 61 G HA3 0.720 4.680 3.960 -0.001 0.000 0.254 61 G C -0.708 173.667 174.900 -0.875 0.000 1.380 61 G CA -1.418 43.341 45.100 -0.568 0.000 1.042 61 G HN 1.269 nan 8.290 nan 0.000 0.557 62 L N -1.634 118.401 121.223 -1.980 0.000 0.699 62 L HA -0.152 4.188 4.340 -0.001 0.000 0.365 62 L C -1.155 175.291 176.870 -0.707 0.000 1.004 62 L CA -0.724 53.403 54.840 -1.188 0.000 1.219 62 L CB -0.697 40.984 42.059 -0.629 0.000 0.401 62 L HN 0.669 nan 8.230 nan 0.000 0.241 63 Y N 2.015 122.181 120.300 -0.223 0.000 2.569 63 Y HA 0.308 4.858 4.550 -0.001 0.000 0.332 63 Y C 1.486 177.343 175.900 -0.072 0.000 1.120 63 Y CA 1.616 59.686 58.100 -0.050 0.000 1.416 63 Y CB 0.900 39.404 38.460 0.073 0.000 1.210 63 Y HN 0.827 nan 8.280 nan 0.000 0.528 64 G N 2.795 111.643 108.800 0.079 0.000 2.195 64 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.246 64 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.246 64 G C 0.899 175.781 174.900 -0.031 0.000 0.984 64 G CA 0.210 45.326 45.100 0.026 0.000 0.633 64 G HN 0.658 nan 8.290 nan 0.000 0.525 65 R N -0.074 120.377 120.500 -0.082 0.000 2.531 65 R HA 0.316 4.655 4.340 -0.001 0.000 0.316 65 R C 0.513 176.745 176.300 -0.113 0.000 0.955 65 R CA 0.312 56.354 56.100 -0.097 0.000 1.120 65 R CB 0.756 30.991 30.300 -0.108 0.000 1.361 65 R HN 0.255 nan 8.270 nan 0.000 0.534 66 S N 0.982 116.605 115.700 -0.128 0.000 2.565 66 S HA 0.355 4.824 4.470 -0.001 0.000 0.276 66 S C 0.038 174.615 174.600 -0.038 0.000 1.326 66 S CA -0.215 57.916 58.200 -0.114 0.000 1.045 66 S CB 1.356 64.494 63.200 -0.104 0.000 0.918 66 S HN 0.356 nan 8.310 nan 0.000 0.505 67 S N 0.831 116.515 115.700 -0.027 0.000 2.587 67 S HA 0.659 5.129 4.470 -0.001 0.000 0.269 67 S C -1.448 173.123 174.600 -0.048 0.000 1.154 67 S CA -0.877 57.313 58.200 -0.016 0.000 0.824 67 S CB 0.854 64.040 63.200 -0.024 0.000 1.118 67 S HN 0.400 nan 8.310 nan 0.000 0.462 68 V N 1.372 121.222 119.914 -0.106 0.000 2.604 68 V HA 0.713 4.833 4.120 -0.001 0.000 0.305 68 V C -0.381 175.670 176.094 -0.072 0.000 1.043 68 V CA -0.635 61.559 62.300 -0.178 0.000 0.888 68 V CB 1.683 33.165 31.823 -0.567 0.000 0.995 68 V HN 0.943 nan 8.190 nan 0.000 0.429 69 R N 2.608 123.112 120.500 0.007 0.000 2.744 69 R HA 0.569 4.908 4.340 -0.001 0.000 0.279 69 R C -1.041 175.280 176.300 0.036 0.000 0.977 69 R CA -0.772 55.336 56.100 0.013 0.000 0.906 69 R CB 2.556 32.841 30.300 -0.026 0.000 1.197 69 R HN 0.740 nan 8.270 nan 0.000 0.463 70 Q N 2.144 121.901 119.800 -0.072 0.000 2.290 70 Q HA 0.468 4.808 4.340 -0.001 0.000 0.259 70 Q C -1.333 174.469 176.000 -0.329 0.000 0.941 70 Q CA -0.595 54.959 55.803 -0.415 0.000 0.912 70 Q CB 1.557 30.107 28.738 -0.313 0.000 1.244 70 Q HN 0.394 nan 8.270 nan 0.000 0.441 71 V N 2.410 122.080 119.914 -0.407 0.000 2.656 71 V HA 0.622 4.742 4.120 -0.001 0.000 0.307 71 V C -0.527 175.389 176.094 -0.297 0.000 1.051 71 V CA -0.995 61.145 62.300 -0.267 0.000 0.893 71 V CB 1.704 33.415 31.823 -0.188 0.000 0.999 71 V HN 0.918 nan 8.190 nan 0.000 0.426 72 A N 3.185 125.872 122.820 -0.221 0.000 2.404 72 A HA 0.485 4.805 4.320 -0.001 0.000 0.273 72 A C 0.895 178.342 177.584 -0.228 0.000 1.144 72 A CA -0.201 51.708 52.037 -0.213 0.000 0.806 72 A CB 0.335 19.249 19.000 -0.143 0.000 1.080 72 A HN 1.014 nan 8.150 nan 0.000 0.509 73 L N 2.232 123.269 121.223 -0.311 0.000 2.013 73 L HA -0.207 4.133 4.340 -0.001 0.000 0.212 73 L C 2.198 178.845 176.870 -0.371 0.000 1.073 73 L CA 2.204 56.767 54.840 -0.462 0.000 0.753 73 L CB -0.463 41.223 42.059 -0.620 0.000 0.890 73 L HN 0.752 nan 8.230 nan 0.000 0.432 74 Q N -0.750 118.945 119.800 -0.176 0.000 2.167 74 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 74 Q C 2.035 178.118 176.000 0.138 0.000 0.970 74 Q CA 2.076 57.923 55.803 0.074 0.000 0.855 74 Q CB -0.463 28.320 28.738 0.075 0.000 0.911 74 Q HN 0.808 nan 8.270 nan 0.000 0.438 75 T N -5.268 109.302 114.554 0.026 0.000 2.971 75 T HA 0.334 4.684 4.350 -0.001 0.000 0.252 75 T C 1.361 176.064 174.700 0.005 0.000 1.022 75 T CA 0.618 62.733 62.100 0.025 0.000 0.980 75 T CB 0.589 69.454 68.868 -0.004 0.000 1.044 75 T HN 0.322 nan 8.240 nan 0.000 0.501 76 G N 2.219 111.003 108.800 -0.026 0.000 2.180 76 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.263 76 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.263 76 G C -0.005 174.857 174.900 -0.064 0.000 0.989 76 G CA 0.615 45.691 45.100 -0.040 0.000 0.692 76 G HN 0.892 nan 8.290 nan 0.000 0.526 77 K N 0.517 120.877 120.400 -0.065 0.000 2.368 77 K HA 0.400 4.720 4.320 -0.001 0.000 0.282 77 K C 0.533 177.081 176.600 -0.087 0.000 1.035 77 K CA -0.546 55.701 56.287 -0.065 0.000 0.973 77 K CB 0.579 33.046 32.500 -0.055 0.000 0.957 77 K HN 0.010 nan 8.250 nan 0.000 0.474 78 V N 5.825 125.692 119.914 -0.078 0.000 2.415 78 V HA 0.009 4.128 4.120 -0.001 0.000 0.267 78 V C 0.907 176.955 176.094 -0.077 0.000 1.042 78 V CA 0.197 62.447 62.300 -0.083 0.000 1.000 78 V CB 0.692 32.474 31.823 -0.067 0.000 1.015 78 V HN 0.922 nan 8.190 nan 0.000 0.478 79 E N 3.173 123.315 120.200 -0.097 0.000 2.170 79 E HA 0.034 4.383 4.350 -0.001 0.000 0.191 79 E C 0.562 177.128 176.600 -0.056 0.000 0.981 79 E CA 0.408 56.759 56.400 -0.082 0.000 0.830 79 E CB 0.285 29.919 29.700 -0.110 0.000 0.775 79 E HN 0.643 nan 8.360 nan 0.000 0.470 80 N N 0.026 118.696 118.700 -0.050 0.000 2.367 80 N HA 0.369 5.108 4.740 -0.001 0.000 0.278 80 N C -1.984 173.522 175.510 -0.007 0.000 1.117 80 N CA -0.543 52.500 53.050 -0.013 0.000 0.867 80 N CB 1.802 40.301 38.487 0.020 0.000 1.649 80 N HN 0.002 nan 8.380 nan 0.000 0.479 81 I N 1.261 121.831 120.570 0.001 0.000 2.686 81 I HA 0.387 4.557 4.170 -0.001 0.000 0.295 81 I C -1.425 174.707 176.117 0.025 0.000 1.114 81 I CA -0.762 60.538 61.300 0.001 0.000 1.038 81 I CB 1.693 39.678 38.000 -0.025 0.000 1.238 81 I HN 0.730 nan 8.210 nan 0.000 0.420 82 H N 6.885 125.905 119.070 -0.083 0.000 2.638 82 H HA 0.368 4.923 4.556 -0.001 0.000 0.317 82 H C -0.971 174.308 175.328 -0.081 0.000 1.006 82 H CA -0.657 55.345 56.048 -0.077 0.000 1.222 82 H CB 1.054 30.743 29.762 -0.121 0.000 1.419 82 H HN 0.467 nan 8.280 nan 0.000 0.489 83 K N 6.165 126.433 120.400 -0.221 0.000 2.276 83 K HA 0.205 4.524 4.320 -0.001 0.000 0.283 83 K C -0.424 176.113 176.600 -0.104 0.000 1.044 83 K CA -0.503 55.712 56.287 -0.119 0.000 0.944 83 K CB 0.688 33.117 32.500 -0.119 0.000 1.012 83 K HN 0.675 nan 8.250 nan 0.000 0.472 84 M N 2.347 121.964 119.600 0.029 0.000 2.227 84 M HA 0.060 4.540 4.480 -0.001 0.000 0.316 84 M C 0.135 176.485 176.300 0.083 0.000 1.144 84 M CA -0.374 54.972 55.300 0.077 0.000 1.121 84 M CB 0.601 33.256 32.600 0.091 0.000 1.440 84 M HN 0.693 nan 8.290 nan 0.000 0.473 85 D N 0.564 121.060 120.400 0.162 0.000 2.449 85 D HA -0.083 4.556 4.640 -0.001 0.000 0.236 85 D C 0.375 176.752 176.300 0.128 0.000 1.149 85 D CA 0.254 54.337 54.000 0.138 0.000 0.878 85 D CB 0.706 41.615 40.800 0.181 0.000 1.198 85 D HN 0.451 nan 8.370 nan 0.000 0.446 86 D N 1.010 121.448 120.400 0.064 0.000 2.311 86 D HA -0.139 4.500 4.640 -0.001 0.000 0.212 86 D C 1.757 178.136 176.300 0.131 0.000 0.972 86 D CA 0.877 54.927 54.000 0.083 0.000 0.887 86 D CB -0.205 40.619 40.800 0.040 0.000 0.915 86 D HN 0.413 nan 8.370 nan 0.000 0.497 87 S N -1.158 114.544 115.700 0.004 0.000 2.527 87 S HA -0.060 4.410 4.470 -0.001 0.000 0.222 87 S C 0.654 175.288 174.600 0.056 0.000 0.985 87 S CA -0.170 57.990 58.200 -0.068 0.000 0.921 87 S CB -0.274 62.750 63.200 -0.293 0.000 0.772 87 S HN 0.167 nan 8.310 nan 0.000 0.529 88 Y N 0.341 120.835 120.300 0.322 0.000 2.419 88 Y HA 0.561 5.110 4.550 -0.001 0.000 0.328 88 Y C -0.518 175.496 175.900 0.190 0.000 1.162 88 Y CA -1.504 56.779 58.100 0.306 0.000 1.174 88 Y CB 0.968 39.556 38.460 0.214 0.000 1.228 88 Y HN 0.157 nan 8.280 nan 0.000 0.473 89 F N 1.993 122.059 119.950 0.194 0.000 2.325 89 F HA 0.539 5.065 4.527 -0.001 0.000 0.369 89 F C 0.604 176.458 175.800 0.090 0.000 1.095 89 F CA -0.873 57.070 58.000 -0.095 0.000 1.082 89 F CB 0.422 39.283 39.000 -0.231 0.000 1.289 89 F HN 0.602 nan 8.300 nan 0.000 0.462 90 G N 4.740 113.600 108.800 0.100 0.000 2.432 90 G HA2 0.309 4.268 3.960 -0.001 0.000 0.239 90 G HA3 0.309 4.268 3.960 -0.001 0.000 0.239 90 G C -0.272 174.762 174.900 0.224 0.000 1.291 90 G CA -0.210 44.986 45.100 0.159 0.000 0.863 90 G HN 0.622 nan 8.290 nan 0.000 0.560 91 E N 0.583 120.915 120.200 0.219 0.000 3.530 91 E HA 0.404 4.754 4.350 -0.001 0.000 0.175 91 E C 1.099 177.792 176.600 0.154 0.000 0.861 91 E CA -0.413 56.093 56.400 0.176 0.000 1.136 91 E CB -0.176 29.646 29.700 0.203 0.000 1.859 91 E HN 0.577 nan 8.360 nan 0.000 0.369 92 G N 0.575 109.477 108.800 0.170 0.000 2.664 92 G HA2 0.361 4.320 3.960 -0.001 0.000 0.242 92 G HA3 0.361 4.320 3.960 -0.001 0.000 0.242 92 G C -0.813 174.204 174.900 0.194 0.000 1.225 92 G CA 0.087 45.290 45.100 0.172 0.000 0.849 92 G HN 0.106 nan 8.290 nan 0.000 0.581 93 L N -0.410 120.925 121.223 0.185 0.000 2.513 93 L HA 0.728 5.067 4.340 -0.001 0.000 0.261 93 L C -0.207 176.780 176.870 0.195 0.000 0.945 93 L CA -0.340 54.619 54.840 0.198 0.000 0.848 93 L CB 2.461 44.613 42.059 0.155 0.000 1.334 93 L HN 0.793 nan 8.230 nan 0.000 0.407 94 T N 3.216 117.901 114.554 0.218 0.000 2.864 94 T HA 0.703 5.053 4.350 -0.001 0.000 0.299 94 T C -2.105 172.713 174.700 0.196 0.000 1.166 94 T CA -0.424 61.791 62.100 0.191 0.000 1.007 94 T CB 1.296 70.263 68.868 0.164 0.000 1.219 94 T HN 0.657 nan 8.240 nan 0.000 0.506 95 L N 3.750 125.062 121.223 0.149 0.000 2.349 95 L HA 0.888 5.227 4.340 -0.001 0.000 0.278 95 L C -1.802 175.138 176.870 0.118 0.000 0.996 95 L CA -0.696 54.210 54.840 0.109 0.000 0.825 95 L CB 1.252 43.334 42.059 0.037 0.000 1.243 95 L HN 0.567 nan 8.230 nan 0.000 0.412 96 L N 5.599 126.924 121.223 0.170 0.000 2.441 96 L HA 0.580 4.919 4.340 -0.001 0.000 0.270 96 L C -0.574 176.372 176.870 0.127 0.000 0.973 96 L CA 0.095 54.998 54.840 0.106 0.000 0.842 96 L CB 1.314 43.379 42.059 0.011 0.000 1.239 96 L HN 0.705 nan 8.230 nan 0.000 0.406 97 N N 4.210 122.945 118.700 0.059 0.000 2.705 97 N HA -0.270 4.469 4.740 -0.001 0.000 0.255 97 N C 0.599 176.131 175.510 0.035 0.000 1.008 97 N CA 1.402 54.476 53.050 0.041 0.000 0.742 97 N CB -0.874 37.634 38.487 0.035 0.000 0.906 97 N HN 1.005 nan 8.380 nan 0.000 0.541 98 E N -3.004 117.205 120.200 0.016 0.000 4.028 98 E HA -0.280 4.070 4.350 -0.001 0.000 0.343 98 E C -0.858 175.709 176.600 -0.056 0.000 0.700 98 E CA 1.425 57.812 56.400 -0.023 0.000 1.288 98 E CB -0.275 29.418 29.700 -0.012 0.000 1.677 98 E HN 0.380 nan 8.360 nan 0.000 0.424 99 K N 0.403 120.787 120.400 -0.026 0.000 2.221 99 K HA 0.539 4.858 4.320 -0.001 0.000 0.258 99 K C -0.612 175.932 176.600 -0.093 0.000 0.944 99 K CA -0.396 55.822 56.287 -0.115 0.000 0.823 99 K CB 1.296 33.675 32.500 -0.202 0.000 1.113 99 K HN 0.064 nan 8.250 nan 0.000 0.431 100 L N 4.109 125.246 121.223 -0.144 0.000 2.275 100 L HA 0.415 4.754 4.340 -0.001 0.000 0.288 100 L C -0.749 176.138 176.870 0.029 0.000 1.046 100 L CA -0.706 54.123 54.840 -0.019 0.000 0.805 100 L CB 0.415 42.419 42.059 -0.092 0.000 1.193 100 L HN 0.523 nan 8.230 nan 0.000 0.426 101 Y N 2.433 122.828 120.300 0.159 0.000 2.360 101 Y HA 0.486 5.036 4.550 -0.001 0.000 0.337 101 Y C 0.079 176.164 175.900 0.308 0.000 1.039 101 Y CA -0.416 57.835 58.100 0.252 0.000 1.109 101 Y CB 1.765 40.308 38.460 0.138 0.000 1.201 101 Y HN 0.485 nan 8.280 nan 0.000 0.458 102 Q N 3.027 123.145 119.800 0.530 0.000 2.359 102 Q HA 0.687 5.026 4.340 -0.001 0.000 0.274 102 Q C -1.609 174.592 176.000 0.336 0.000 1.074 102 Q CA -0.947 55.102 55.803 0.411 0.000 0.810 102 Q CB 2.467 31.471 28.738 0.443 0.000 1.342 102 Q HN 0.665 nan 8.270 nan 0.000 0.427 103 V N 0.179 120.257 119.914 0.273 0.000 3.193 103 V HA 0.919 5.038 4.120 -0.001 0.000 0.320 103 V C -0.150 176.083 176.094 0.233 0.000 1.112 103 V CA -0.588 61.830 62.300 0.196 0.000 1.026 103 V CB 1.394 33.330 31.823 0.189 0.000 1.128 103 V HN 0.626 nan 8.190 nan 0.000 0.452 104 V N -3.178 116.882 119.914 0.243 0.000 3.078 104 V HA 0.644 4.763 4.120 -0.001 0.000 0.311 104 V C -0.973 175.357 176.094 0.394 0.000 1.138 104 V CA -0.810 61.688 62.300 0.330 0.000 1.007 104 V CB 1.674 33.706 31.823 0.349 0.000 1.045 104 V HN 1.199 nan 8.190 nan 0.000 0.432 105 W N 4.228 125.652 121.300 0.207 0.000 2.251 105 W HA 0.615 5.274 4.660 -0.001 0.000 0.327 105 W C 0.845 177.457 176.519 0.154 0.000 1.361 105 W CA -0.243 57.170 57.345 0.113 0.000 1.234 105 W CB 0.150 29.536 29.460 -0.123 0.000 1.212 105 W HN 0.874 nan 8.180 nan 0.000 0.557 106 L N 2.024 123.160 121.223 -0.144 0.000 5.044 106 L HA -0.334 4.005 4.340 -0.001 0.000 0.412 106 L C 0.248 177.061 176.870 -0.095 0.000 0.971 106 L CA 0.912 55.567 54.840 -0.307 0.000 1.411 106 L CB -1.764 39.914 42.059 -0.636 0.000 1.884 106 L HN 0.458 nan 8.230 nan 0.000 0.631 107 K N -0.525 119.885 120.400 0.018 0.000 2.350 107 K HA 0.468 4.787 4.320 -0.001 0.000 0.241 107 K C 0.435 176.984 176.600 -0.086 0.000 0.994 107 K CA -0.587 55.690 56.287 -0.017 0.000 0.839 107 K CB 1.125 33.656 32.500 0.051 0.000 1.244 107 K HN -0.083 nan 8.250 nan 0.000 0.443 108 N N 0.224 118.773 118.700 -0.251 0.000 2.280 108 N HA 0.162 4.902 4.740 -0.001 0.000 0.192 108 N C -0.319 174.769 175.510 -0.703 0.000 1.109 108 N CA -0.054 52.624 53.050 -0.620 0.000 0.855 108 N CB 0.288 38.474 38.487 -0.501 0.000 0.974 108 N HN 0.408 nan 8.380 nan 0.000 0.482 109 I N 0.357 120.645 120.570 -0.470 0.000 2.581 109 I HA 0.373 4.542 4.170 -0.001 0.000 0.288 109 I C 0.381 175.985 176.117 -0.855 0.000 1.047 109 I CA -0.290 60.617 61.300 -0.655 0.000 1.374 109 I CB 0.628 38.292 38.000 -0.561 0.000 1.423 109 I HN 0.039 nan 8.210 nan 0.000 0.549 110 G N 5.446 113.363 108.800 -1.472 0.000 2.680 110 G HA2 0.634 4.593 3.960 -0.001 0.000 0.290 110 G HA3 0.634 4.593 3.960 -0.001 0.000 0.290 110 G C -1.751 172.219 174.900 -1.549 0.000 1.355 110 G CA -0.524 43.603 45.100 -1.622 0.000 0.903 110 G HN 0.456 nan 8.290 nan 0.000 0.474 111 F N -0.483 119.227 119.950 -0.400 0.000 2.546 111 F HA 0.637 5.164 4.527 -0.001 0.000 0.320 111 F C 0.217 175.869 175.800 -0.247 0.000 1.076 111 F CA -0.734 57.047 58.000 -0.365 0.000 0.928 111 F CB 2.514 41.229 39.000 -0.475 0.000 1.189 111 F HN 0.096 nan 8.300 nan 0.000 0.465 112 I N 2.791 123.197 120.570 -0.273 0.000 2.433 112 I HA 0.373 4.542 4.170 -0.001 0.000 0.292 112 I C -1.332 174.442 176.117 -0.572 0.000 1.001 112 I CA -0.850 60.222 61.300 -0.382 0.000 1.119 112 I CB 1.531 39.310 38.000 -0.369 0.000 1.289 112 I HN 0.459 nan 8.210 nan 0.000 0.438 113 Y N 3.042 123.215 120.300 -0.212 0.000 2.429 113 Y HA 0.315 4.864 4.550 -0.001 0.000 0.342 113 Y C 0.117 175.897 175.900 -0.199 0.000 1.004 113 Y CA -0.975 57.005 58.100 -0.201 0.000 1.075 113 Y CB 1.237 39.562 38.460 -0.225 0.000 1.214 113 Y HN 0.443 nan 8.280 nan 0.000 0.455 114 D N 2.149 122.546 120.400 -0.004 0.000 2.312 114 D HA 0.056 4.696 4.640 -0.001 0.000 0.252 114 D C 0.950 177.219 176.300 -0.052 0.000 1.150 114 D CA -0.233 53.744 54.000 -0.040 0.000 0.870 114 D CB 1.039 41.827 40.800 -0.020 0.000 1.153 114 D HN 0.739 nan 8.370 nan 0.000 0.457 115 R N 3.796 124.220 120.500 -0.126 0.000 2.237 115 R HA -0.050 4.289 4.340 -0.001 0.000 0.219 115 R C 1.568 177.856 176.300 -0.020 0.000 1.080 115 R CA 1.025 57.001 56.100 -0.207 0.000 0.995 115 R CB -0.320 29.720 30.300 -0.433 0.000 0.875 115 R HN 0.327 nan 8.270 nan 0.000 0.462 116 R N 0.082 120.583 120.500 0.002 0.000 2.148 116 R HA 0.005 4.345 4.340 -0.001 0.000 0.223 116 R C 1.200 177.530 176.300 0.050 0.000 1.088 116 R CA 1.750 57.871 56.100 0.036 0.000 0.985 116 R CB 0.008 30.320 30.300 0.020 0.000 0.880 116 R HN 0.616 nan 8.270 nan 0.000 0.451 117 T N -3.591 110.991 114.554 0.047 0.000 2.958 117 T HA 0.225 4.575 4.350 -0.001 0.000 0.256 117 T C 0.895 175.643 174.700 0.080 0.000 0.983 117 T CA -0.416 61.718 62.100 0.057 0.000 0.924 117 T CB 0.511 69.408 68.868 0.049 0.000 1.136 117 T HN 0.121 nan 8.240 nan 0.000 0.506 118 L N 2.239 123.510 121.223 0.080 0.000 4.040 118 L HA -0.176 4.163 4.340 -0.001 0.000 0.410 118 L C 0.107 177.078 176.870 0.168 0.000 1.187 118 L CA 0.602 55.495 54.840 0.088 0.000 0.956 118 L CB -1.992 40.126 42.059 0.098 0.000 2.022 118 L HN 0.760 nan 8.230 nan 0.000 0.897 119 S N -1.376 114.419 115.700 0.157 0.000 2.617 119 S HA 0.339 4.808 4.470 -0.001 0.000 0.283 119 S C 0.122 174.788 174.600 0.109 0.000 1.189 119 S CA -0.709 57.602 58.200 0.186 0.000 1.036 119 S CB 2.361 65.633 63.200 0.120 0.000 1.014 119 S HN 0.385 nan 8.310 nan 0.000 0.522 120 N N 1.615 120.333 118.700 0.030 0.000 2.401 120 N HA 0.173 4.913 4.740 -0.001 0.000 0.255 120 N C 0.773 176.201 175.510 -0.136 0.000 1.110 120 N CA -0.427 52.468 53.050 -0.258 0.000 0.949 120 N CB 0.308 38.626 38.487 -0.283 0.000 1.110 120 N HN 0.817 nan 8.380 nan 0.000 0.490 121 I N -0.112 120.358 120.570 -0.167 0.000 3.708 121 I HA 0.419 4.588 4.170 -0.001 0.000 0.302 121 I C -0.016 176.051 176.117 -0.084 0.000 1.255 121 I CA -0.023 61.222 61.300 -0.091 0.000 1.362 121 I CB 0.253 38.210 38.000 -0.073 0.000 1.100 121 I HN 0.212 nan 8.210 nan 0.000 0.434 122 K N 1.792 122.119 120.400 -0.123 0.000 2.587 122 K HA 0.416 4.735 4.320 -0.001 0.000 0.276 122 K C -1.791 174.747 176.600 -0.103 0.000 0.956 122 K CA -0.576 55.661 56.287 -0.082 0.000 0.857 122 K CB 1.519 33.986 32.500 -0.055 0.000 1.431 122 K HN 0.383 nan 8.250 nan 0.000 0.420 123 N N 0.620 119.255 118.700 -0.109 0.000 2.381 123 N HA 0.777 5.517 4.740 -0.001 0.000 0.294 123 N C -1.062 174.313 175.510 -0.226 0.000 1.216 123 N CA -0.662 52.239 53.050 -0.247 0.000 0.803 123 N CB 1.077 39.343 38.487 -0.369 0.000 1.372 123 N HN 0.375 nan 8.380 nan 0.000 0.500 124 F N -2.969 116.646 119.950 -0.559 0.000 2.692 124 F HA 0.848 5.374 4.527 -0.001 0.000 0.320 124 F C -1.109 174.367 175.800 -0.540 0.000 1.123 124 F CA -1.024 56.542 58.000 -0.723 0.000 0.961 124 F CB 1.501 39.577 39.000 -1.540 0.000 1.383 124 F HN 0.614 nan 8.300 nan 0.000 0.483 125 T N -0.985 113.402 114.554 -0.278 0.000 2.861 125 T HA 0.686 5.035 4.350 -0.001 0.000 0.287 125 T C -1.175 173.528 174.700 0.004 0.000 1.003 125 T CA -0.562 61.374 62.100 -0.274 0.000 0.977 125 T CB 1.265 69.989 68.868 -0.241 0.000 0.996 125 T HN 1.109 nan 8.240 nan 0.000 0.448 126 H N 0.716 119.810 119.070 0.041 0.000 2.754 126 H HA 0.646 5.201 4.556 -0.001 0.000 0.352 126 H C 0.121 175.450 175.328 0.003 0.000 1.213 126 H CA -1.171 54.945 56.048 0.113 0.000 1.244 126 H CB 1.201 31.068 29.762 0.176 0.000 1.843 126 H HN 0.535 nan 8.280 nan 0.000 0.587 127 Q N 0.304 120.206 119.800 0.169 0.000 2.175 127 Q HA 0.273 4.612 4.340 -0.001 0.000 0.225 127 Q C -0.185 175.833 176.000 0.031 0.000 0.837 127 Q CA -0.272 55.569 55.803 0.064 0.000 1.032 127 Q CB 0.440 29.224 28.738 0.077 0.000 1.137 127 Q HN 0.545 nan 8.270 nan 0.000 0.483 128 M N -0.009 119.634 119.600 0.071 0.000 1.921 128 M HA 0.146 4.625 4.480 -0.001 0.000 0.243 128 M C 0.986 177.276 176.300 -0.016 0.000 1.280 128 M CA 0.139 55.266 55.300 -0.288 0.000 0.988 128 M CB 0.476 32.724 32.600 -0.586 0.000 1.336 128 M HN -0.168 nan 8.290 nan 0.000 0.496 129 K N 0.242 120.643 120.400 0.002 0.000 2.358 129 K HA 0.267 4.586 4.320 -0.001 0.000 0.197 129 K C -0.650 175.973 176.600 0.038 0.000 1.025 129 K CA 0.368 56.677 56.287 0.037 0.000 1.104 129 K CB 0.029 32.563 32.500 0.057 0.000 0.855 129 K HN 0.557 nan 8.250 nan 0.000 0.531 130 D N -1.575 118.873 120.400 0.079 0.000 2.827 130 D HA 0.251 4.890 4.640 -0.001 0.000 0.336 130 D C -1.296 175.160 176.300 0.260 0.000 1.374 130 D CA -0.364 53.735 54.000 0.165 0.000 0.794 130 D CB 1.058 41.947 40.800 0.150 0.000 1.364 130 D HN -0.024 nan 8.370 nan 0.000 0.464 131 G N 0.426 109.473 108.800 0.411 0.000 2.866 131 G HA2 0.468 4.427 3.960 -0.001 0.000 0.291 131 G HA3 0.468 4.427 3.960 -0.001 0.000 0.291 131 G C -0.656 174.575 174.900 0.551 0.000 1.476 131 G CA -0.352 44.957 45.100 0.349 0.000 1.048 131 G HN 0.263 nan 8.290 nan 0.000 0.542 132 W N 2.637 123.992 121.300 0.091 0.000 3.330 132 W HA 0.461 5.121 4.660 -0.000 0.000 0.243 132 W C 1.209 177.779 176.519 0.085 0.000 0.954 132 W CA 0.851 58.245 57.345 0.082 0.000 2.074 132 W CB 0.236 29.734 29.460 0.063 0.000 1.096 132 W HN 0.693 nan 8.180 nan 0.000 0.643 133 G N 0.387 109.397 108.800 0.350 0.000 2.533 133 G HA2 0.685 4.644 3.960 -0.001 0.000 0.304 133 G HA3 0.685 4.644 3.960 -0.001 0.000 0.304 133 G C -1.875 173.151 174.900 0.211 0.000 1.263 133 G CA -0.560 44.691 45.100 0.250 0.000 0.964 133 G HN -0.103 nan 8.290 nan 0.000 0.479 134 L N 0.155 121.497 121.223 0.199 0.000 2.409 134 L HA 0.849 5.188 4.340 -0.001 0.000 0.262 134 L C 0.122 177.110 176.870 0.197 0.000 0.992 134 L CA -0.874 54.080 54.840 0.190 0.000 0.817 134 L CB 2.301 44.474 42.059 0.190 0.000 1.350 134 L HN 0.819 nan 8.230 nan 0.000 0.411 135 A N 0.850 123.803 122.820 0.222 0.000 2.533 135 A HA 0.906 5.225 4.320 -0.001 0.000 0.293 135 A C -1.100 176.632 177.584 0.247 0.000 1.228 135 A CA -0.525 51.654 52.037 0.238 0.000 0.689 135 A CB 2.277 21.427 19.000 0.250 0.000 1.303 135 A HN 0.519 nan 8.150 nan 0.000 0.444 136 T N -0.625 114.061 114.554 0.220 0.000 2.932 136 T HA 0.463 4.813 4.350 -0.001 0.000 0.318 136 T C -1.237 173.378 174.700 -0.141 0.000 1.265 136 T CA 0.264 62.400 62.100 0.059 0.000 1.036 136 T CB 1.366 70.197 68.868 -0.062 0.000 1.209 136 T HN 0.830 nan 8.240 nan 0.000 0.484 137 D N 1.508 121.694 120.400 -0.357 0.000 2.325 137 D HA 0.264 4.904 4.640 -0.001 0.000 0.225 137 D C 1.475 177.553 176.300 -0.368 0.000 1.096 137 D CA 0.664 54.142 54.000 -0.869 0.000 0.844 137 D CB -0.335 40.008 40.800 -0.761 0.000 0.925 137 D HN 1.169 nan 8.370 nan 0.000 0.513 138 G N 0.406 109.082 108.800 -0.207 0.000 2.176 138 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.253 138 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.253 138 G C 1.004 175.832 174.900 -0.120 0.000 0.979 138 G CA 0.551 45.584 45.100 -0.111 0.000 0.641 138 G HN 0.482 nan 8.290 nan 0.000 0.530 139 K N -0.884 119.415 120.400 -0.169 0.000 2.585 139 K HA 0.426 4.745 4.320 -0.001 0.000 0.198 139 K C 1.135 177.603 176.600 -0.221 0.000 1.403 139 K CA 0.834 57.024 56.287 -0.162 0.000 1.021 139 K CB 0.706 33.124 32.500 -0.137 0.000 1.558 139 K HN 0.624 nan 8.250 nan 0.000 0.524 140 I N -1.415 118.981 120.570 -0.291 0.000 3.206 140 I HA 0.450 4.620 4.170 -0.001 0.000 0.313 140 I C -0.947 174.898 176.117 -0.453 0.000 1.103 140 I CA -1.375 59.702 61.300 -0.372 0.000 0.985 140 I CB 1.437 39.206 38.000 -0.385 0.000 1.240 140 I HN -0.204 nan 8.210 nan 0.000 0.464 141 L N 1.933 122.878 121.223 -0.462 0.000 2.322 141 L HA 0.480 4.820 4.340 -0.001 0.000 0.279 141 L C -1.224 175.395 176.870 -0.419 0.000 1.036 141 L CA -0.565 54.045 54.840 -0.383 0.000 0.807 141 L CB 1.193 43.044 42.059 -0.347 0.000 1.226 141 L HN 0.505 nan 8.230 nan 0.000 0.433 142 Y N 0.426 120.718 120.300 -0.013 0.000 2.387 142 Y HA 0.681 5.230 4.550 -0.001 0.000 0.336 142 Y C 0.677 176.633 175.900 0.092 0.000 1.067 142 Y CA -0.609 57.535 58.100 0.074 0.000 1.114 142 Y CB 2.123 40.648 38.460 0.108 0.000 1.208 142 Y HN 0.548 nan 8.280 nan 0.000 0.458 143 G N 0.599 109.576 108.800 0.295 0.000 2.563 143 G HA2 0.594 4.554 3.960 -0.001 0.000 0.302 143 G HA3 0.594 4.554 3.960 -0.001 0.000 0.302 143 G C -1.365 173.724 174.900 0.314 0.000 1.301 143 G CA -0.915 44.310 45.100 0.208 0.000 0.965 143 G HN 0.641 nan 8.290 nan 0.000 0.480 144 S N -0.689 115.157 115.700 0.242 0.000 2.599 144 S HA 0.724 5.193 4.470 -0.001 0.000 0.294 144 S C -0.673 174.020 174.600 0.155 0.000 1.094 144 S CA -0.469 57.883 58.200 0.255 0.000 0.931 144 S CB 2.528 65.872 63.200 0.239 0.000 1.093 144 S HN 0.702 nan 8.310 nan 0.000 0.488 145 D N -1.791 118.610 120.400 0.001 0.000 2.602 145 D HA 0.289 4.928 4.640 -0.001 0.000 0.265 145 D C 1.105 176.758 176.300 -1.078 0.000 1.454 145 D CA 0.184 54.002 54.000 -0.303 0.000 0.795 145 D CB -0.321 40.413 40.800 -0.110 0.000 1.140 145 D HN 1.301 nan 8.370 nan 0.000 0.486 146 G N 0.386 108.484 108.800 -1.170 0.000 2.199 146 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.254 146 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.254 146 G C 0.680 175.217 174.900 -0.604 0.000 0.982 146 G CA 0.828 44.937 45.100 -1.652 0.000 0.632 146 G HN 0.888 nan 8.290 nan 0.000 0.529 147 T N -1.540 112.824 114.554 -0.317 0.000 2.793 147 T HA 0.580 4.930 4.350 -0.001 0.000 0.299 147 T C 1.737 176.414 174.700 -0.039 0.000 1.038 147 T CA 1.022 63.059 62.100 -0.105 0.000 0.948 147 T CB 1.133 69.987 68.868 -0.024 0.000 1.231 147 T HN 1.183 nan 8.240 nan 0.000 0.538 148 S N -0.673 115.026 115.700 -0.001 0.000 2.634 148 S HA 0.238 4.707 4.470 -0.001 0.000 0.221 148 S C 0.468 175.060 174.600 -0.013 0.000 0.952 148 S CA -0.687 57.526 58.200 0.022 0.000 0.930 148 S CB -0.544 62.686 63.200 0.050 0.000 0.780 148 S HN 0.557 nan 8.310 nan 0.000 0.498 149 I N 2.631 123.160 120.570 -0.069 0.000 2.342 149 I HA 0.416 4.585 4.170 -0.001 0.000 0.291 149 I C -0.274 175.735 176.117 -0.179 0.000 1.010 149 I CA -1.157 60.002 61.300 -0.234 0.000 1.308 149 I CB 1.056 38.713 38.000 -0.571 0.000 1.400 149 I HN 0.246 nan 8.210 nan 0.000 0.488 150 L N 8.751 129.927 121.223 -0.079 0.000 2.257 150 L HA 0.409 4.749 4.340 -0.001 0.000 0.290 150 L C -1.076 175.855 176.870 0.102 0.000 1.044 150 L CA -0.092 54.813 54.840 0.109 0.000 0.810 150 L CB 0.444 42.602 42.059 0.164 0.000 1.193 150 L HN 0.256 nan 8.230 nan 0.000 0.425 151 Y N 2.892 123.298 120.300 0.178 0.000 2.334 151 Y HA 0.459 5.009 4.550 -0.001 0.000 0.328 151 Y C 0.234 176.206 175.900 0.121 0.000 1.130 151 Y CA -0.512 57.654 58.100 0.110 0.000 1.163 151 Y CB 1.158 39.655 38.460 0.062 0.000 1.207 151 Y HN 0.526 nan 8.280 nan 0.000 0.471 152 E N 3.804 124.106 120.200 0.170 0.000 2.156 152 E HA 0.489 4.838 4.350 -0.001 0.000 0.279 152 E C -1.118 175.462 176.600 -0.034 0.000 0.965 152 E CA -0.392 55.996 56.400 -0.020 0.000 0.789 152 E CB 1.479 31.143 29.700 -0.060 0.000 1.098 152 E HN 0.483 nan 8.360 nan 0.000 0.397 153 I N 2.210 122.708 120.570 -0.120 0.000 2.436 153 I HA 0.133 4.302 4.170 -0.001 0.000 0.289 153 I C -0.160 175.829 176.117 -0.214 0.000 1.010 153 I CA -0.885 60.356 61.300 -0.097 0.000 1.098 153 I CB 1.676 39.652 38.000 -0.040 0.000 1.266 153 I HN 0.402 nan 8.210 nan 0.000 0.434 154 D N 8.826 129.104 120.400 -0.203 0.000 2.371 154 D HA 0.103 4.742 4.640 -0.001 0.000 0.256 154 D C -1.682 174.295 176.300 -0.537 0.000 1.193 154 D CA -1.642 52.186 54.000 -0.286 0.000 0.881 154 D CB 1.675 42.358 40.800 -0.195 0.000 1.143 154 D HN 0.247 nan 8.370 nan 0.000 0.473 155 P HA -0.054 nan 4.420 nan 0.000 0.245 155 P C 0.651 177.389 177.300 -0.937 0.000 1.212 155 P CA 0.701 63.281 63.100 -0.867 0.000 0.774 155 P CB 0.330 31.709 31.700 -0.535 0.000 0.999 156 H N 0.649 119.305 119.070 -0.690 0.000 2.379 156 H HA 0.009 4.564 4.556 -0.001 0.000 0.308 156 H C 1.736 176.807 175.328 -0.428 0.000 1.047 156 H CA 2.312 58.090 56.048 -0.450 0.000 1.371 156 H CB -0.278 29.345 29.762 -0.231 0.000 1.449 156 H HN -0.016 nan 8.280 nan 0.000 0.564 157 T N -3.090 111.219 114.554 -0.409 0.000 3.037 157 T HA 0.052 4.401 4.350 -0.001 0.000 0.251 157 T C 0.504 175.180 174.700 -0.040 0.000 1.079 157 T CA 0.375 62.348 62.100 -0.211 0.000 1.067 157 T CB -0.281 68.550 68.868 -0.061 0.000 0.948 157 T HN 0.317 nan 8.240 nan 0.000 0.496 158 F N 0.849 120.756 119.950 -0.071 0.000 3.006 158 F HA -0.181 4.346 4.527 -0.001 0.000 0.289 158 F C 0.567 176.372 175.800 0.008 0.000 0.772 158 F CA 0.263 58.242 58.000 -0.034 0.000 1.162 158 F CB -2.202 36.819 39.000 0.036 0.000 1.382 158 F HN 0.228 nan 8.300 nan 0.000 0.406 159 K N 0.895 121.335 120.400 0.066 0.000 2.168 159 K HA 0.522 4.841 4.320 -0.001 0.000 0.258 159 K C 0.477 177.100 176.600 0.039 0.000 1.010 159 K CA -0.791 55.530 56.287 0.056 0.000 0.929 159 K CB 0.807 33.321 32.500 0.024 0.000 0.998 159 K HN 0.068 nan 8.250 nan 0.000 0.479 160 L N 3.216 124.476 121.223 0.060 0.000 2.416 160 L HA 0.083 4.422 4.340 -0.001 0.000 0.272 160 L C 1.401 178.281 176.870 0.015 0.000 1.161 160 L CA 0.030 54.909 54.840 0.064 0.000 0.845 160 L CB 0.324 42.454 42.059 0.119 0.000 1.119 160 L HN 0.631 nan 8.230 nan 0.000 0.464 161 I N 2.034 122.596 120.570 -0.012 0.000 2.556 161 I HA -0.007 4.163 4.170 -0.001 0.000 0.251 161 I C 0.680 176.767 176.117 -0.050 0.000 1.105 161 I CA 0.754 62.030 61.300 -0.040 0.000 1.436 161 I CB 0.175 38.133 38.000 -0.070 0.000 1.139 161 I HN 0.670 nan 8.210 nan 0.000 0.438 162 K N 0.466 120.825 120.400 -0.068 0.000 2.607 162 K HA 0.509 4.828 4.320 -0.001 0.000 0.287 162 K C -1.440 175.039 176.600 -0.202 0.000 0.996 162 K CA -0.991 55.208 56.287 -0.147 0.000 0.876 162 K CB 1.688 34.056 32.500 -0.220 0.000 1.496 162 K HN -0.245 nan 8.250 nan 0.000 0.415 163 K N 1.525 121.759 120.400 -0.276 0.000 2.413 163 K HA 0.338 4.657 4.320 -0.001 0.000 0.257 163 K C -1.252 175.135 176.600 -0.355 0.000 0.946 163 K CA -0.875 55.217 56.287 -0.325 0.000 0.823 163 K CB 1.274 33.620 32.500 -0.257 0.000 1.109 163 K HN 0.459 nan 8.250 nan 0.000 0.427 164 H N 1.721 120.719 119.070 -0.119 0.000 2.519 164 H HA 0.123 4.678 4.556 -0.001 0.000 0.316 164 H C -0.571 174.700 175.328 -0.096 0.000 1.065 164 H CA -0.696 55.310 56.048 -0.069 0.000 1.264 164 H CB 1.381 31.129 29.762 -0.024 0.000 1.413 164 H HN 0.442 nan 8.280 nan 0.000 0.465 165 N N 3.414 122.139 118.700 0.042 0.000 2.437 165 N HA 0.060 4.800 4.740 -0.001 0.000 0.243 165 N C -0.908 174.627 175.510 0.041 0.000 1.041 165 N CA -0.329 52.729 53.050 0.012 0.000 0.940 165 N CB 0.512 39.000 38.487 0.001 0.000 1.133 165 N HN 0.230 nan 8.380 nan 0.000 0.506 166 V N 4.508 124.446 119.914 0.039 0.000 2.455 166 V HA 0.274 4.394 4.120 -0.001 0.000 0.273 166 V C 0.424 176.569 176.094 0.085 0.000 1.045 166 V CA -0.135 62.191 62.300 0.044 0.000 0.976 166 V CB 0.254 32.091 31.823 0.024 0.000 0.993 166 V HN 0.535 nan 8.190 nan 0.000 0.475 167 K N 3.972 124.432 120.400 0.101 0.000 2.435 167 K HA 0.619 4.938 4.320 -0.001 0.000 0.251 167 K C -1.677 175.072 176.600 0.248 0.000 0.954 167 K CA -0.946 55.434 56.287 0.155 0.000 0.820 167 K CB 2.879 35.431 32.500 0.088 0.000 1.292 167 K HN 0.585 nan 8.250 nan 0.000 0.436 168 Y N 1.866 122.273 120.300 0.178 0.000 2.331 168 Y HA 0.198 4.748 4.550 -0.000 0.000 0.326 168 Y C -0.734 175.297 175.900 0.218 0.000 1.020 168 Y CA -0.884 57.358 58.100 0.236 0.000 1.136 168 Y CB 0.914 39.631 38.460 0.429 0.000 1.157 168 Y HN 0.734 nan 8.280 nan 0.000 0.444 169 N N 4.188 122.637 118.700 -0.419 0.000 2.721 169 N HA -0.207 4.533 4.740 -0.001 0.000 0.249 169 N C 1.007 176.351 175.510 -0.278 0.000 1.072 169 N CA 1.901 54.730 53.050 -0.369 0.000 0.710 169 N CB -1.221 36.991 38.487 -0.458 0.000 0.993 169 N HN 1.499 nan 8.380 nan 0.000 0.547 170 G N -1.866 106.825 108.800 -0.182 0.000 2.205 170 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.261 170 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.261 170 G C -0.126 174.650 174.900 -0.206 0.000 0.980 170 G CA 0.601 45.579 45.100 -0.203 0.000 0.632 170 G HN 0.693 nan 8.290 nan 0.000 0.533 171 H N 0.621 119.724 119.070 0.055 0.000 2.487 171 H HA 0.440 4.996 4.556 -0.000 0.000 0.333 171 H C 0.907 176.307 175.328 0.120 0.000 1.114 171 H CA -0.501 55.601 56.048 0.089 0.000 1.310 171 H CB 0.752 30.588 29.762 0.123 0.000 1.462 171 H HN 0.266 nan 8.280 nan 0.000 0.516 172 R N 1.196 121.826 120.500 0.216 0.000 2.489 172 R HA 0.120 4.460 4.340 -0.001 0.000 0.287 172 R C -0.214 176.206 176.300 0.199 0.000 1.053 172 R CA -0.274 55.925 56.100 0.165 0.000 1.036 172 R CB 0.508 30.875 30.300 0.111 0.000 0.966 172 R HN 0.280 nan 8.270 nan 0.000 0.432 173 V N 6.534 126.565 119.914 0.195 0.000 2.222 173 V HA 0.117 4.236 4.120 -0.001 0.000 0.253 173 V C 0.709 176.898 176.094 0.159 0.000 1.210 173 V CA -0.243 62.190 62.300 0.222 0.000 1.079 173 V CB -0.908 31.062 31.823 0.246 0.000 1.265 173 V HN 0.585 nan 8.190 nan 0.000 0.494 174 I N 1.219 121.874 120.570 0.142 0.000 3.322 174 I HA 0.512 4.682 4.170 -0.001 0.000 0.296 174 I C 1.130 177.335 176.117 0.147 0.000 1.101 174 I CA -0.627 60.736 61.300 0.105 0.000 1.166 174 I CB 0.207 38.261 38.000 0.089 0.000 1.475 174 I HN 0.489 nan 8.210 nan 0.000 0.665 175 R N 0.101 120.664 120.500 0.105 0.000 3.872 175 R HA -0.108 4.231 4.340 -0.001 0.000 0.341 175 R C -0.709 175.799 176.300 0.347 0.000 1.172 175 R CA 0.367 56.633 56.100 0.277 0.000 0.901 175 R CB -2.240 28.330 30.300 0.451 0.000 1.422 175 R HN 0.593 nan 8.270 nan 0.000 0.523 176 L N 0.822 122.159 121.223 0.190 0.000 2.559 176 L HA -0.002 4.337 4.340 -0.001 0.000 0.274 176 L C 1.331 178.425 176.870 0.372 0.000 1.205 176 L CA 0.995 55.971 54.840 0.227 0.000 0.907 176 L CB 0.140 42.284 42.059 0.141 0.000 1.153 176 L HN 0.310 nan 8.230 nan 0.000 0.490 177 N N 1.073 120.014 118.700 0.402 0.000 2.426 177 N HA 0.113 4.853 4.740 -0.001 0.000 0.171 177 N C -0.276 175.410 175.510 0.294 0.000 1.643 177 N CA -0.795 52.543 53.050 0.479 0.000 1.131 177 N CB 0.647 39.393 38.487 0.432 0.000 1.641 177 N HN 0.533 nan 8.380 nan 0.000 0.302 178 E N 1.608 121.926 120.200 0.197 0.000 2.414 178 E HA 0.106 4.456 4.350 -0.001 0.000 0.263 178 E C -0.891 175.810 176.600 0.168 0.000 1.000 178 E CA 0.364 56.857 56.400 0.154 0.000 0.914 178 E CB 0.461 30.216 29.700 0.092 0.000 0.948 178 E HN 0.278 nan 8.360 nan 0.000 0.444 179 L N 2.748 124.072 121.223 0.168 0.000 2.319 179 L HA 0.513 4.853 4.340 -0.001 0.000 0.267 179 L C -0.228 176.728 176.870 0.143 0.000 1.011 179 L CA -0.826 54.110 54.840 0.160 0.000 0.818 179 L CB 1.791 43.954 42.059 0.172 0.000 1.316 179 L HN 0.439 nan 8.230 nan 0.000 0.432 180 E N 0.393 120.656 120.200 0.105 0.000 2.321 180 E HA 0.247 4.596 4.350 -0.001 0.000 0.281 180 E C -1.849 174.709 176.600 -0.070 0.000 0.910 180 E CA -0.558 55.874 56.400 0.052 0.000 0.770 180 E CB 1.522 31.231 29.700 0.015 0.000 1.225 180 E HN 0.326 nan 8.360 nan 0.000 0.417 181 Y N 5.357 125.571 120.300 -0.144 0.000 2.336 181 Y HA 0.576 5.125 4.550 -0.001 0.000 0.335 181 Y C -0.657 175.007 175.900 -0.393 0.000 1.046 181 Y CA -0.185 57.767 58.100 -0.246 0.000 1.198 181 Y CB 0.500 38.906 38.460 -0.091 0.000 1.182 181 Y HN 0.503 nan 8.280 nan 0.000 0.502 182 I N 6.515 126.422 120.570 -1.104 0.000 2.503 182 I HA 0.168 4.337 4.170 -0.001 0.000 0.282 182 I C -0.570 174.882 176.117 -1.108 0.000 1.059 182 I CA -0.884 59.611 61.300 -1.342 0.000 1.081 182 I CB 1.391 38.186 38.000 -2.010 0.000 1.210 182 I HN 0.809 nan 8.210 nan 0.000 0.450 183 N N 4.611 122.854 118.700 -0.761 0.000 2.705 183 N HA -0.218 4.522 4.740 -0.001 0.000 0.255 183 N C 0.915 176.150 175.510 -0.458 0.000 1.008 183 N CA 0.733 53.518 53.050 -0.441 0.000 0.742 183 N CB -0.522 37.748 38.487 -0.361 0.000 0.906 183 N HN 1.179 nan 8.380 nan 0.000 0.541 184 G N -1.047 107.349 108.800 -0.672 0.000 2.176 184 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.253 184 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.253 184 G C -0.208 174.439 174.900 -0.422 0.000 0.979 184 G CA 0.643 45.528 45.100 -0.358 0.000 0.641 184 G HN 0.567 nan 8.290 nan 0.000 0.530 185 E N -0.841 118.963 120.200 -0.660 0.000 2.277 185 E HA 0.635 4.985 4.350 -0.001 0.000 0.266 185 E C -0.760 175.549 176.600 -0.484 0.000 0.901 185 E CA -1.021 55.141 56.400 -0.398 0.000 0.782 185 E CB 2.874 32.500 29.700 -0.123 0.000 1.228 185 E HN 0.090 nan 8.360 nan 0.000 0.424 186 V N 2.127 121.889 119.914 -0.254 0.000 2.384 186 V HA 0.256 4.375 4.120 -0.001 0.000 0.287 186 V C -1.037 175.111 176.094 0.090 0.000 1.020 186 V CA -0.790 61.401 62.300 -0.182 0.000 0.850 186 V CB 0.472 32.130 31.823 -0.275 0.000 0.987 186 V HN 0.566 nan 8.190 nan 0.000 0.436 187 W N 3.009 124.175 121.300 -0.223 0.000 2.438 187 W HA 0.765 5.425 4.660 -0.001 0.000 0.324 187 W C 0.177 176.643 176.519 -0.088 0.000 1.119 187 W CA -1.176 56.062 57.345 -0.178 0.000 1.221 187 W CB 1.521 30.873 29.460 -0.179 0.000 1.253 187 W HN 0.602 nan 8.180 nan 0.000 0.555 188 A N 3.546 126.444 122.820 0.130 0.000 2.353 188 A HA 0.531 4.850 4.320 -0.001 0.000 0.299 188 A C -0.472 177.193 177.584 0.136 0.000 1.089 188 A CA -0.898 51.216 52.037 0.129 0.000 0.736 188 A CB 0.452 19.511 19.000 0.098 0.000 1.195 188 A HN 0.687 nan 8.150 nan 0.000 0.447 189 N N 0.937 119.736 118.700 0.165 0.000 2.395 189 N HA 0.260 4.999 4.740 -0.001 0.000 0.246 189 N C -0.390 175.260 175.510 0.233 0.000 1.246 189 N CA 0.440 53.594 53.050 0.173 0.000 0.879 189 N CB 0.472 39.048 38.487 0.150 0.000 1.098 189 N HN 0.479 nan 8.380 nan 0.000 0.444 190 I N 2.059 122.779 120.570 0.249 0.000 2.330 190 I HA 0.107 4.277 4.170 -0.001 0.000 0.289 190 I C -0.178 176.127 176.117 0.314 0.000 1.001 190 I CA -0.782 60.699 61.300 0.302 0.000 1.193 190 I CB 0.149 38.323 38.000 0.290 0.000 1.345 190 I HN 0.600 nan 8.210 nan 0.000 0.461 191 W N 7.441 128.870 121.300 0.215 0.000 2.257 191 W HA 0.051 4.710 4.660 -0.001 0.000 0.337 191 W C 1.054 177.642 176.519 0.114 0.000 1.321 191 W CA 0.535 57.968 57.345 0.146 0.000 1.267 191 W CB 0.328 29.911 29.460 0.205 0.000 1.187 191 W HN 0.713 nan 8.180 nan 0.000 0.565 192 Q N 1.020 120.485 119.800 -0.559 0.000 2.429 192 Q HA -0.244 4.095 4.340 -0.001 0.000 0.232 192 Q C 0.226 176.094 176.000 -0.220 0.000 0.724 192 Q CA 1.301 56.758 55.803 -0.577 0.000 1.287 192 Q CB -2.061 26.206 28.738 -0.785 0.000 1.429 192 Q HN 0.679 nan 8.270 nan 0.000 0.721 193 T N -3.990 110.516 114.554 -0.080 0.000 2.907 193 T HA 0.453 4.803 4.350 -0.001 0.000 0.290 193 T C -0.001 174.723 174.700 0.040 0.000 1.066 193 T CA -0.822 61.269 62.100 -0.015 0.000 1.012 193 T CB 1.735 70.611 68.868 0.013 0.000 1.184 193 T HN -0.027 nan 8.240 nan 0.000 0.522 194 D N 0.623 121.059 120.400 0.059 0.000 2.491 194 D HA 0.275 4.914 4.640 -0.001 0.000 0.228 194 D C -0.209 176.151 176.300 0.099 0.000 1.183 194 D CA -0.078 53.979 54.000 0.095 0.000 0.827 194 D CB -0.312 40.549 40.800 0.102 0.000 0.989 194 D HN 0.472 nan 8.370 nan 0.000 0.494 195 c N 0.612 119.277 118.600 0.109 0.000 2.435 195 c HA 0.613 5.182 4.570 -0.001 0.000 0.333 195 c C 0.452 174.670 174.090 0.213 0.000 1.202 195 c CA -0.812 55.617 56.329 0.167 0.000 1.830 195 c CB 1.326 43.928 42.510 0.154 0.000 2.326 195 c HN 0.164 nan 8.230 nan 0.000 0.507 196 I N 2.116 122.805 120.570 0.198 0.000 2.436 196 I HA 0.508 4.677 4.170 -0.001 0.000 0.289 196 I C 0.289 176.368 176.117 -0.064 0.000 1.010 196 I CA -0.142 61.204 61.300 0.077 0.000 1.098 196 I CB 1.459 39.450 38.000 -0.015 0.000 1.266 196 I HN 0.787 nan 8.210 nan 0.000 0.434 197 A N 6.863 129.544 122.820 -0.231 0.000 2.331 197 A HA 0.610 4.929 4.320 -0.001 0.000 0.283 197 A C -0.164 177.071 177.584 -0.583 0.000 1.142 197 A CA -0.486 51.110 52.037 -0.735 0.000 0.812 197 A CB 0.346 18.897 19.000 -0.749 0.000 1.074 197 A HN 0.730 nan 8.150 nan 0.000 0.497 198 R N 2.074 122.153 120.500 -0.702 0.000 2.215 198 R HA 0.503 4.843 4.340 -0.001 0.000 0.336 198 R C -1.154 174.929 176.300 -0.362 0.000 0.996 198 R CA 0.010 55.764 56.100 -0.577 0.000 0.847 198 R CB 0.887 30.779 30.300 -0.680 0.000 1.127 198 R HN 0.670 nan 8.270 nan 0.000 0.465 199 I N 0.958 121.396 120.570 -0.220 0.000 2.441 199 I HA 0.150 4.320 4.170 -0.001 0.000 0.295 199 I C 0.492 176.497 176.117 -0.186 0.000 0.994 199 I CA -0.701 60.476 61.300 -0.206 0.000 1.144 199 I CB 2.119 40.010 38.000 -0.182 0.000 1.314 199 I HN 0.458 nan 8.210 nan 0.000 0.445 200 S N 3.969 119.559 115.700 -0.184 0.000 2.515 200 S HA 0.192 4.662 4.470 -0.001 0.000 0.285 200 S C 1.216 175.670 174.600 -0.242 0.000 1.265 200 S CA -0.040 58.053 58.200 -0.177 0.000 1.079 200 S CB 0.860 63.978 63.200 -0.136 0.000 0.877 200 S HN 0.742 nan 8.310 nan 0.000 0.493 201 A N 5.504 128.209 122.820 -0.193 0.000 2.067 201 A HA -0.022 4.297 4.320 -0.001 0.000 0.219 201 A C 2.135 179.696 177.584 -0.038 0.000 1.158 201 A CA 1.161 53.113 52.037 -0.141 0.000 0.661 201 A CB -0.329 18.682 19.000 0.019 0.000 0.801 201 A HN 0.873 nan 8.150 nan 0.000 0.452 202 K N -0.054 120.319 120.400 -0.044 0.000 2.007 202 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 202 K C 0.542 177.163 176.600 0.036 0.000 1.047 202 K CA 1.787 58.095 56.287 0.034 0.000 0.937 202 K CB -0.001 32.512 32.500 0.023 0.000 0.718 202 K HN 0.593 nan 8.250 nan 0.000 0.438 203 D N -3.103 117.237 120.400 -0.100 0.000 2.538 203 D HA 0.129 4.768 4.640 -0.001 0.000 0.241 203 D C 0.757 177.000 176.300 -0.095 0.000 1.297 203 D CA 0.542 54.539 54.000 -0.004 0.000 0.804 203 D CB 0.534 41.357 40.800 0.038 0.000 1.122 203 D HN 0.348 nan 8.370 nan 0.000 0.519 204 G N 0.155 108.721 108.800 -0.390 0.000 2.179 204 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.260 204 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.260 204 G C 0.476 175.308 174.900 -0.114 0.000 0.977 204 G CA 0.374 45.314 45.100 -0.267 0.000 0.641 204 G HN 0.449 nan 8.290 nan 0.000 0.533 205 T N 2.053 116.550 114.554 -0.095 0.000 2.934 205 T HA 0.294 4.644 4.350 -0.001 0.000 0.306 205 T C 0.615 175.261 174.700 -0.089 0.000 1.042 205 T CA -0.034 62.031 62.100 -0.059 0.000 1.145 205 T CB 1.097 69.938 68.868 -0.046 0.000 0.982 205 T HN 0.299 nan 8.240 nan 0.000 0.544 206 L N 5.479 126.667 121.223 -0.059 0.000 2.433 206 L HA 0.190 4.529 4.340 -0.001 0.000 0.284 206 L C 0.816 177.613 176.870 -0.122 0.000 1.120 206 L CA 0.344 55.104 54.840 -0.134 0.000 0.879 206 L CB -0.484 41.552 42.059 -0.038 0.000 1.232 206 L HN 0.781 nan 8.230 nan 0.000 0.454 207 L N 4.549 125.663 121.223 -0.182 0.000 2.375 207 L HA 0.243 4.582 4.340 -0.001 0.000 0.215 207 L C 1.022 177.829 176.870 -0.105 0.000 1.108 207 L CA 0.455 55.225 54.840 -0.117 0.000 0.830 207 L CB 0.045 42.031 42.059 -0.121 0.000 0.959 207 L HN 0.766 nan 8.230 nan 0.000 0.457 208 G N -2.019 106.636 108.800 -0.241 0.000 2.466 208 G HA2 0.316 4.276 3.960 -0.001 0.000 0.291 208 G HA3 0.316 4.276 3.960 -0.001 0.000 0.291 208 G C -2.527 172.133 174.900 -0.400 0.000 1.460 208 G CA -0.723 44.295 45.100 -0.136 0.000 0.791 208 G HN -0.072 nan 8.290 nan 0.000 0.505 209 W N 0.070 121.327 121.300 -0.073 0.000 2.656 209 W HA 0.708 5.367 4.660 -0.002 0.000 0.327 209 W C -0.036 176.460 176.519 -0.039 0.000 1.041 209 W CA -0.738 56.530 57.345 -0.129 0.000 1.229 209 W CB 2.044 31.395 29.460 -0.181 0.000 1.397 209 W HN 0.295 nan 8.180 nan 0.000 0.479 210 I N 4.536 125.197 120.570 0.152 0.000 2.377 210 I HA 0.359 4.529 4.170 -0.001 0.000 0.293 210 I C -0.402 175.794 176.117 0.132 0.000 0.987 210 I CA -0.900 60.454 61.300 0.091 0.000 1.185 210 I CB 0.849 38.762 38.000 -0.146 0.000 1.341 210 I HN 0.098 nan 8.210 nan 0.000 0.455 211 L N 7.242 128.533 121.223 0.114 0.000 2.287 211 L HA 0.409 4.748 4.340 -0.001 0.000 0.287 211 L C -0.365 176.552 176.870 0.077 0.000 1.022 211 L CA -0.504 54.392 54.840 0.094 0.000 0.814 211 L CB 1.381 43.488 42.059 0.079 0.000 1.217 211 L HN 0.563 nan 8.230 nan 0.000 0.420 212 L N 4.602 125.873 121.223 0.079 0.000 3.288 212 L HA 0.250 4.589 4.340 -0.001 0.000 0.293 212 L C -1.477 175.436 176.870 0.071 0.000 1.294 212 L CA -0.493 54.391 54.840 0.073 0.000 1.006 212 L CB 0.137 42.255 42.059 0.098 0.000 1.407 212 L HN 0.360 nan 8.230 nan 0.000 0.592 213 P HA -0.100 nan 4.420 nan 0.000 0.226 213 P C 0.744 178.051 177.300 0.013 0.000 1.153 213 P CA 1.039 64.168 63.100 0.049 0.000 0.777 213 P CB 0.088 31.808 31.700 0.032 0.000 0.794 214 N N 0.583 119.274 118.700 -0.015 0.000 2.381 214 N HA -0.100 4.640 4.740 -0.001 0.000 0.182 214 N C 1.774 177.216 175.510 -0.113 0.000 1.025 214 N CA 0.839 53.855 53.050 -0.057 0.000 0.888 214 N CB -1.338 37.112 38.487 -0.061 0.000 0.965 214 N HN 0.255 nan 8.380 nan 0.000 0.438 215 L N 0.276 121.429 121.223 -0.117 0.000 2.023 215 L HA 0.048 4.388 4.340 -0.001 0.000 0.205 215 L C 2.928 179.642 176.870 -0.261 0.000 1.073 215 L CA 0.878 55.559 54.840 -0.266 0.000 0.745 215 L CB -0.446 41.536 42.059 -0.129 0.000 0.900 215 L HN 0.114 nan 8.230 nan 0.000 0.435 216 R N 0.820 121.241 120.500 -0.133 0.000 2.091 216 R HA -0.223 4.116 4.340 -0.001 0.000 0.238 216 R C 2.396 178.584 176.300 -0.187 0.000 1.136 216 R CA 1.751 57.676 56.100 -0.293 0.000 0.959 216 R CB -0.090 30.239 30.300 0.050 0.000 0.856 216 R HN 0.208 nan 8.270 nan 0.000 0.437 217 K N 0.879 121.224 120.400 -0.091 0.000 2.063 217 K HA -0.222 4.097 4.320 -0.001 0.000 0.208 217 K C 2.077 178.637 176.600 -0.067 0.000 1.048 217 K CA 1.800 58.050 56.287 -0.062 0.000 0.928 217 K CB -0.114 32.362 32.500 -0.040 0.000 0.713 217 K HN 0.038 nan 8.250 nan 0.000 0.442 218 K N 0.809 121.159 120.400 -0.082 0.000 2.063 218 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 218 K C 2.146 178.751 176.600 0.008 0.000 1.048 218 K CA 1.455 57.719 56.287 -0.039 0.000 0.928 218 K CB -0.107 32.366 32.500 -0.046 0.000 0.713 218 K HN 0.205 nan 8.250 nan 0.000 0.442 219 L N 0.925 122.127 121.223 -0.035 0.000 2.056 219 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 219 L C 2.474 179.402 176.870 0.096 0.000 1.078 219 L CA 0.555 55.434 54.840 0.066 0.000 0.749 219 L CB -0.403 41.520 42.059 -0.226 0.000 0.901 219 L HN 0.203 nan 8.230 nan 0.000 0.433 220 I N 0.193 120.749 120.570 -0.023 0.000 2.208 220 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 220 I C 2.070 178.171 176.117 -0.028 0.000 1.097 220 I CA 1.638 62.930 61.300 -0.014 0.000 1.363 220 I CB -1.102 36.881 38.000 -0.028 0.000 1.051 220 I HN 0.310 nan 8.210 nan 0.000 0.413 221 D N 0.590 120.973 120.400 -0.028 0.000 2.219 221 D HA -0.142 4.497 4.640 -0.001 0.000 0.205 221 D C 1.929 178.190 176.300 -0.064 0.000 0.970 221 D CA 0.803 54.779 54.000 -0.040 0.000 0.851 221 D CB -0.104 40.678 40.800 -0.029 0.000 0.943 221 D HN 0.470 nan 8.370 nan 0.000 0.488 222 E N -0.605 119.557 120.200 -0.063 0.000 2.502 222 E HA 0.174 4.524 4.350 -0.001 0.000 0.194 222 E C 1.103 177.458 176.600 -0.409 0.000 1.062 222 E CA 0.344 56.648 56.400 -0.161 0.000 0.867 222 E CB 0.380 30.060 29.700 -0.034 0.000 0.888 222 E HN 0.279 nan 8.360 nan 0.000 0.510 223 G N 1.002 109.614 108.800 -0.313 0.000 2.163 223 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.213 223 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.213 223 G C -0.049 174.647 174.900 -0.340 0.000 0.991 223 G CA -0.521 44.384 45.100 -0.325 0.000 0.653 223 G HN 0.175 nan 8.290 nan 0.000 0.518 224 F N 1.506 121.424 119.950 -0.054 0.000 2.652 224 F HA 0.552 5.078 4.527 -0.001 0.000 0.352 224 F C 1.650 177.414 175.800 -0.060 0.000 1.259 224 F CA -0.604 57.358 58.000 -0.062 0.000 1.249 224 F CB 0.736 39.681 39.000 -0.091 0.000 1.628 224 F HN -0.097 nan 8.300 nan 0.000 0.654 225 R N 0.282 120.835 120.500 0.088 0.000 2.240 225 R HA 0.011 4.351 4.340 -0.001 0.000 0.203 225 R C 0.829 177.172 176.300 0.072 0.000 1.011 225 R CA 0.639 56.771 56.100 0.054 0.000 1.007 225 R CB -0.313 30.001 30.300 0.024 0.000 0.911 225 R HN 0.281 nan 8.270 nan 0.000 0.468 226 D N 0.263 120.718 120.400 0.092 0.000 2.336 226 D HA 0.066 4.705 4.640 -0.001 0.000 0.228 226 D C 0.496 176.868 176.300 0.120 0.000 1.120 226 D CA 0.032 54.090 54.000 0.095 0.000 0.839 226 D CB -0.089 40.762 40.800 0.084 0.000 0.932 226 D HN 0.311 nan 8.370 nan 0.000 0.509 227 I N -2.861 117.780 120.570 0.118 0.000 2.764 227 I HA 0.302 4.471 4.170 -0.001 0.000 0.294 227 I C 0.492 176.754 176.117 0.242 0.000 1.045 227 I CA -0.577 60.827 61.300 0.173 0.000 1.340 227 I CB 1.468 39.492 38.000 0.039 0.000 1.436 227 I HN -0.289 nan 8.210 nan 0.000 0.567 228 D N 2.278 122.888 120.400 0.350 0.000 2.494 228 D HA 0.377 5.016 4.640 -0.001 0.000 0.256 228 D C -0.626 175.891 176.300 0.361 0.000 1.197 228 D CA -0.181 53.988 54.000 0.282 0.000 1.096 228 D CB 1.916 42.864 40.800 0.247 0.000 1.191 228 D HN 0.508 nan 8.370 nan 0.000 0.608 229 V N 0.092 120.097 119.914 0.152 0.000 2.863 229 V HA 0.413 4.532 4.120 -0.001 0.000 0.307 229 V C 0.313 176.357 176.094 -0.083 0.000 1.061 229 V CA -0.957 61.413 62.300 0.118 0.000 1.024 229 V CB 1.105 32.925 31.823 -0.004 0.000 1.049 229 V HN 0.414 nan 8.190 nan 0.000 0.471 230 L N 3.517 124.722 121.223 -0.029 0.000 2.559 230 L HA 0.392 4.731 4.340 -0.001 0.000 0.274 230 L C -0.197 176.494 176.870 -0.297 0.000 1.205 230 L CA 1.235 55.843 54.840 -0.387 0.000 0.907 230 L CB -0.606 41.438 42.059 -0.025 0.000 1.153 230 L HN 1.091 nan 8.230 nan 0.000 0.490 231 N N 2.977 121.417 118.700 -0.433 0.000 2.827 231 N HA 0.611 5.350 4.740 -0.001 0.000 0.248 231 N C -1.084 174.288 175.510 -0.231 0.000 1.074 231 N CA 0.301 53.218 53.050 -0.222 0.000 1.042 231 N CB 1.522 39.890 38.487 -0.198 0.000 1.684 231 N HN 0.958 nan 8.380 nan 0.000 0.542 232 G N 1.938 110.685 108.800 -0.088 0.000 3.400 232 G HA2 0.122 4.081 3.960 -0.001 0.000 0.679 232 G HA3 0.122 4.081 3.960 -0.001 0.000 0.679 232 G C -1.457 173.463 174.900 0.033 0.000 1.239 232 G CA -0.658 44.419 45.100 -0.039 0.000 1.049 232 G HN 0.545 nan 8.290 nan 0.000 0.539 233 I N 1.501 122.133 120.570 0.103 0.000 2.499 233 I HA 0.768 4.938 4.170 -0.001 0.000 0.288 233 I C 0.320 176.547 176.117 0.184 0.000 1.048 233 I CA -0.866 60.531 61.300 0.162 0.000 1.062 233 I CB 2.219 40.332 38.000 0.187 0.000 1.238 233 I HN 1.037 nan 8.210 nan 0.000 0.426 234 A N 6.382 129.352 122.820 0.249 0.000 2.422 234 A HA 0.637 4.956 4.320 -0.001 0.000 0.302 234 A C -1.866 175.934 177.584 0.360 0.000 1.041 234 A CA -0.491 51.733 52.037 0.313 0.000 0.708 234 A CB 1.876 21.090 19.000 0.356 0.000 1.257 234 A HN 0.860 nan 8.150 nan 0.000 0.414 235 W N 3.291 124.625 121.300 0.058 0.000 2.532 235 W HA 0.480 5.140 4.660 -0.001 0.000 0.321 235 W C -1.708 174.755 176.519 -0.094 0.000 1.037 235 W CA -0.396 56.882 57.345 -0.111 0.000 1.220 235 W CB 1.724 31.049 29.460 -0.226 0.000 1.361 235 W HN 0.744 nan 8.180 nan 0.000 0.468 236 D N 4.620 124.493 120.400 -0.879 0.000 2.443 236 D HA 0.024 4.663 4.640 -0.001 0.000 0.221 236 D C 0.913 176.354 176.300 -1.432 0.000 1.097 236 D CA -0.008 53.291 54.000 -1.169 0.000 0.865 236 D CB 1.564 41.524 40.800 -1.400 0.000 1.034 236 D HN 0.453 nan 8.370 nan 0.000 0.511 237 Q N 3.368 122.520 119.800 -1.080 0.000 2.119 237 Q HA -0.160 4.180 4.340 -0.001 0.000 0.201 237 Q C 1.556 177.285 176.000 -0.453 0.000 0.972 237 Q CA 1.750 57.073 55.803 -0.800 0.000 0.847 237 Q CB -0.037 28.600 28.738 -0.168 0.000 0.903 237 Q HN 0.698 nan 8.270 nan 0.000 0.433 238 E N -0.585 119.428 120.200 -0.311 0.000 2.051 238 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 238 E C 0.910 177.387 176.600 -0.206 0.000 0.991 238 E CA 1.409 57.705 56.400 -0.173 0.000 0.799 238 E CB -0.021 29.632 29.700 -0.078 0.000 0.748 238 E HN 0.454 nan 8.360 nan 0.000 0.449 239 N N 0.209 118.728 118.700 -0.302 0.000 2.236 239 N HA -0.006 4.734 4.740 -0.001 0.000 0.196 239 N C -0.576 174.737 175.510 -0.328 0.000 1.114 239 N CA 0.188 53.088 53.050 -0.250 0.000 0.859 239 N CB 0.764 39.137 38.487 -0.191 0.000 0.982 239 N HN 0.021 nan 8.380 nan 0.000 0.493 240 K N 0.980 121.042 120.400 -0.563 0.000 3.244 240 K HA -0.183 4.136 4.320 -0.001 0.000 0.270 240 K C -0.565 175.740 176.600 -0.491 0.000 1.016 240 K CA 0.591 56.504 56.287 -0.623 0.000 0.754 240 K CB -1.818 30.609 32.500 -0.122 0.000 1.326 240 K HN 0.457 nan 8.250 nan 0.000 0.465 241 R N 0.213 120.267 120.500 -0.743 0.000 2.562 241 R HA 0.592 4.931 4.340 -0.001 0.000 0.298 241 R C 0.416 176.337 176.300 -0.631 0.000 0.961 241 R CA -0.876 54.849 56.100 -0.625 0.000 0.881 241 R CB 1.258 31.109 30.300 -0.748 0.000 1.159 241 R HN 0.104 nan 8.270 nan 0.000 0.450 242 I N 3.349 123.668 120.570 -0.418 0.000 2.354 242 I HA 0.350 4.520 4.170 -0.001 0.000 0.292 242 I C -0.815 175.055 176.117 -0.413 0.000 0.989 242 I CA -0.505 60.678 61.300 -0.194 0.000 1.188 242 I CB 0.842 38.887 38.000 0.074 0.000 1.342 242 I HN 0.328 nan 8.210 nan 0.000 0.457 243 F N 5.913 125.955 119.950 0.153 0.000 2.520 243 F HA 0.678 5.205 4.527 -0.001 0.000 0.322 243 F C 0.015 175.913 175.800 0.163 0.000 1.103 243 F CA -0.942 57.153 58.000 0.159 0.000 0.926 243 F CB 1.978 41.033 39.000 0.091 0.000 1.154 243 F HN 0.141 nan 8.300 nan 0.000 0.453 244 V N -0.786 119.359 119.914 0.383 0.000 3.007 244 V HA 0.941 5.060 4.120 -0.001 0.000 0.311 244 V C -0.695 175.527 176.094 0.213 0.000 1.120 244 V CA -0.337 62.112 62.300 0.249 0.000 0.980 244 V CB 1.485 33.444 31.823 0.226 0.000 1.033 244 V HN 0.868 nan 8.190 nan 0.000 0.429 245 T N 0.876 115.401 114.554 -0.047 0.000 2.587 245 T HA 0.924 5.273 4.350 -0.001 0.000 0.282 245 T C -0.236 173.929 174.700 -0.892 0.000 1.018 245 T CA 0.063 62.014 62.100 -0.249 0.000 1.120 245 T CB 1.430 70.052 68.868 -0.412 0.000 1.538 245 T HN 1.957 nan 8.240 nan 0.000 0.480 246 G N 0.516 108.560 108.800 -1.259 0.000 2.649 246 G HA2 0.553 4.512 3.960 -0.001 0.000 0.290 246 G HA3 0.553 4.512 3.960 -0.001 0.000 0.290 246 G C -1.780 172.557 174.900 -0.937 0.000 1.426 246 G CA -0.812 43.220 45.100 -1.780 0.000 0.794 246 G HN 0.724 nan 8.290 nan 0.000 0.483 247 K N 0.964 120.992 120.400 -0.620 0.000 2.383 247 K HA 0.337 4.657 4.320 -0.001 0.000 0.286 247 K C 0.471 177.120 176.600 0.083 0.000 1.051 247 K CA -0.095 55.994 56.287 -0.330 0.000 0.974 247 K CB 0.646 32.708 32.500 -0.730 0.000 0.968 247 K HN 0.545 nan 8.250 nan 0.000 0.475 248 L N 0.018 121.362 121.223 0.202 0.000 4.496 248 L HA -0.215 4.124 4.340 -0.001 0.000 0.419 248 L C -0.388 176.675 176.870 0.321 0.000 1.139 248 L CA 0.353 55.341 54.840 0.246 0.000 0.975 248 L CB -1.604 40.598 42.059 0.238 0.000 2.099 248 L HN 0.671 nan 8.230 nan 0.000 0.818 249 W N 2.245 123.588 121.300 0.071 0.000 2.238 249 W HA 0.294 4.953 4.660 -0.001 0.000 0.321 249 W C -0.987 175.526 176.519 -0.010 0.000 1.293 249 W CA -1.710 55.636 57.345 0.002 0.000 1.204 249 W CB -0.184 29.274 29.460 -0.004 0.000 1.167 249 W HN -0.145 nan 8.180 nan 0.000 0.553 250 P HA -0.020 nan 4.420 nan 0.000 0.249 250 P C -0.370 176.827 177.300 -0.172 0.000 1.229 250 P CA 0.902 63.839 63.100 -0.272 0.000 0.788 250 P CB 0.633 31.839 31.700 -0.823 0.000 1.072 251 K N -0.206 120.130 120.400 -0.106 0.000 2.508 251 K HA 0.576 4.895 4.320 -0.001 0.000 0.260 251 K C -1.171 175.300 176.600 -0.215 0.000 0.949 251 K CA -0.960 55.188 56.287 -0.231 0.000 0.834 251 K CB 2.662 34.840 32.500 -0.537 0.000 1.365 251 K HN -0.104 nan 8.250 nan 0.000 0.437 252 L N 2.127 123.215 121.223 -0.225 0.000 2.365 252 L HA 0.612 4.951 4.340 -0.001 0.000 0.273 252 L C -1.669 175.169 176.870 -0.053 0.000 1.000 252 L CA -0.601 54.187 54.840 -0.088 0.000 0.819 252 L CB 0.852 42.921 42.059 0.017 0.000 1.284 252 L HN 0.500 nan 8.230 nan 0.000 0.418 253 F N 2.414 122.593 119.950 0.381 0.000 2.469 253 F HA 0.422 4.948 4.527 -0.001 0.000 0.332 253 F C 0.113 176.199 175.800 0.476 0.000 1.103 253 F CA -0.540 57.688 58.000 0.380 0.000 0.979 253 F CB 1.772 40.937 39.000 0.276 0.000 1.137 253 F HN 0.456 nan 8.300 nan 0.000 0.463 254 E N 4.821 125.428 120.200 0.679 0.000 2.200 254 E HA 0.516 4.866 4.350 -0.001 0.000 0.283 254 E C -1.037 175.711 176.600 0.247 0.000 1.015 254 E CA -0.464 56.182 56.400 0.410 0.000 0.819 254 E CB 0.883 30.861 29.700 0.463 0.000 1.081 254 E HN 0.648 nan 8.360 nan 0.000 0.397 255 I N 0.793 121.441 120.570 0.131 0.000 2.846 255 I HA 0.585 4.754 4.170 -0.001 0.000 0.307 255 I C -0.996 175.156 176.117 0.058 0.000 1.053 255 I CA -1.141 60.230 61.300 0.118 0.000 1.050 255 I CB 2.023 40.106 38.000 0.138 0.000 1.239 255 I HN 0.302 nan 8.210 nan 0.000 0.439 256 K N 3.872 124.300 120.400 0.046 0.000 2.345 256 K HA 0.564 4.883 4.320 -0.001 0.000 0.255 256 K C -1.612 174.922 176.600 -0.110 0.000 0.934 256 K CA -0.708 55.553 56.287 -0.045 0.000 0.801 256 K CB 1.770 34.228 32.500 -0.070 0.000 1.137 256 K HN 0.597 nan 8.250 nan 0.000 0.424 257 L N 4.235 125.370 121.223 -0.147 0.000 2.371 257 L HA 0.277 4.616 4.340 -0.001 0.000 0.272 257 L C -0.126 176.580 176.870 -0.273 0.000 1.124 257 L CA 0.221 54.990 54.840 -0.118 0.000 0.816 257 L CB 0.770 42.732 42.059 -0.162 0.000 1.129 257 L HN 0.580 nan 8.230 nan 0.000 0.448 258 H N 2.991 122.154 119.070 0.156 0.000 2.689 258 H HA 0.298 4.853 4.556 -0.001 0.000 0.346 258 H C -0.807 174.632 175.328 0.184 0.000 1.037 258 H CA -1.069 55.067 56.048 0.146 0.000 1.234 258 H CB 2.194 32.005 29.762 0.081 0.000 1.572 258 H HN 0.367 nan 8.280 nan 0.000 0.524 259 L N 4.145 125.520 121.223 0.253 0.000 2.453 259 L HA 0.021 4.361 4.340 -0.001 0.000 0.272 259 L C 0.405 177.248 176.870 -0.045 0.000 1.182 259 L CA -0.157 54.680 54.840 -0.005 0.000 0.858 259 L CB 0.385 42.436 42.059 -0.013 0.000 1.120 259 L HN 0.436 nan 8.230 nan 0.000 0.474 260 V N 3.710 123.516 119.914 -0.180 0.000 2.673 260 V HA 0.224 4.343 4.120 -0.001 0.000 0.303 260 V C 0.625 176.633 176.094 -0.144 0.000 1.046 260 V CA -0.107 62.090 62.300 -0.172 0.000 1.126 260 V CB 0.013 31.593 31.823 -0.406 0.000 0.934 260 V HN 0.866 nan 8.190 nan 0.000 0.487 261 R N 4.201 124.679 120.500 -0.037 0.000 2.903 261 R HA 0.398 4.737 4.340 -0.001 0.000 0.363 261 R C -0.163 176.167 176.300 0.050 0.000 1.161 261 R CA -0.309 55.782 56.100 -0.016 0.000 1.109 261 R CB 0.042 30.350 30.300 0.013 0.000 1.399 261 R HN 1.077 nan 8.270 nan 0.000 0.587 262 H N -2.013 117.009 119.070 -0.080 0.000 2.981 262 H HA 0.301 4.856 4.556 -0.001 0.000 0.327 262 H C -1.316 173.957 175.328 -0.091 0.000 1.342 262 H CA -1.124 54.874 56.048 -0.083 0.000 1.123 262 H CB 1.190 30.895 29.762 -0.096 0.000 1.851 262 H HN -0.014 nan 8.280 nan 0.000 0.531 263 R N 1.614 122.101 120.500 -0.020 0.000 2.347 263 R HA 0.233 4.573 4.340 -0.001 0.000 0.304 263 R C -0.319 175.927 176.300 -0.089 0.000 1.072 263 R CA -0.548 55.508 56.100 -0.074 0.000 0.980 263 R CB 0.265 30.556 30.300 -0.015 0.000 0.986 263 R HN 0.402 nan 8.270 nan 0.000 0.448 264 I N 7.357 127.826 120.570 -0.168 0.000 2.352 264 I HA 0.222 4.391 4.170 -0.001 0.000 0.290 264 I C -1.776 174.312 176.117 -0.049 0.000 1.036 264 I CA -2.605 58.594 61.300 -0.168 0.000 1.336 264 I CB 0.756 38.654 38.000 -0.170 0.000 1.407 264 I HN 0.534 nan 8.210 nan 0.000 0.497 265 P HA 0.038 nan 4.420 nan 0.000 0.267 265 P C -0.648 176.715 177.300 0.106 0.000 1.200 265 P CA -0.195 62.943 63.100 0.063 0.000 0.772 265 P CB 0.396 32.168 31.700 0.120 0.000 0.855 266 D N 1.519 121.966 120.400 0.078 0.000 2.487 266 D HA 0.221 4.861 4.640 -0.001 0.000 0.243 266 D C 1.617 177.975 176.300 0.097 0.000 1.154 266 D CA 1.707 55.752 54.000 0.075 0.000 0.876 266 D CB -0.156 40.673 40.800 0.049 0.000 1.161 266 D HN 0.679 nan 8.370 nan 0.000 0.478 267 G N 1.958 110.820 108.800 0.102 0.000 2.162 267 G HA2 -0.421 3.538 3.960 -0.001 0.000 0.260 267 G HA3 -0.421 3.538 3.960 -0.001 0.000 0.260 267 G C 0.858 175.804 174.900 0.077 0.000 0.976 267 G CA 0.620 45.766 45.100 0.077 0.000 0.655 267 G HN 0.579 nan 8.290 nan 0.000 0.533 268 Y N 0.960 121.279 120.300 0.031 0.000 2.145 268 Y HA -0.042 4.507 4.550 -0.001 0.000 0.286 268 Y C 2.674 178.586 175.900 0.020 0.000 1.145 268 Y CA 2.148 60.288 58.100 0.066 0.000 1.148 268 Y CB -0.088 38.383 38.460 0.018 0.000 0.981 268 Y HN 0.294 nan 8.280 nan 0.000 0.507 269 I N 0.428 121.032 120.570 0.056 0.000 2.252 269 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 269 I C 2.074 177.988 176.117 -0.338 0.000 1.102 269 I CA 1.491 62.622 61.300 -0.283 0.000 1.385 269 I CB -1.382 36.303 38.000 -0.525 0.000 1.064 269 I HN 0.293 nan 8.210 nan 0.000 0.414 270 E N 0.713 120.834 120.200 -0.133 0.000 2.085 270 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 270 E C 2.378 178.828 176.600 -0.251 0.000 0.994 270 E CA 1.240 57.539 56.400 -0.168 0.000 0.801 270 E CB -0.162 29.466 29.700 -0.120 0.000 0.743 270 E HN 0.394 nan 8.360 nan 0.000 0.453 271 R N -0.700 119.634 120.500 -0.277 0.000 2.066 271 R HA -0.071 4.268 4.340 -0.001 0.000 0.232 271 R C 1.921 177.896 176.300 -0.542 0.000 1.131 271 R CA 1.529 57.383 56.100 -0.411 0.000 0.955 271 R CB -0.263 29.743 30.300 -0.491 0.000 0.851 271 R HN 0.340 nan 8.270 nan 0.000 0.432 272 H N -1.873 116.921 119.070 -0.461 0.000 2.520 272 H HA 0.106 4.661 4.556 -0.001 0.000 0.279 272 H C 1.631 176.761 175.328 -0.331 0.000 0.990 272 H CA 0.732 56.527 56.048 -0.420 0.000 1.288 272 H CB 0.436 29.844 29.762 -0.590 0.000 1.446 272 H HN 0.141 nan 8.280 nan 0.000 0.538 273 c N -0.546 117.861 118.600 -0.321 0.000 2.820 273 c HA 0.243 4.813 4.570 -0.001 0.000 0.323 273 c C 1.931 175.857 174.090 -0.273 0.000 1.279 273 c CA -0.029 56.065 56.329 -0.391 0.000 1.790 273 c CB 0.036 41.969 42.510 -0.962 0.000 2.328 273 c HN 0.448 nan 8.230 nan 0.000 0.579 274 L N 0.957 122.024 121.223 -0.261 0.000 2.693 274 L HA 0.231 4.570 4.340 -0.001 0.000 0.235 274 L C 0.894 177.694 176.870 -0.117 0.000 1.127 274 L CA 0.303 55.067 54.840 -0.128 0.000 0.914 274 L CB -0.543 41.446 42.059 -0.116 0.000 1.193 274 L HN 0.510 nan 8.230 nan 0.000 0.502 275 N N 1.362 119.962 118.700 -0.166 0.000 2.727 275 N HA -0.188 4.552 4.740 -0.001 0.000 0.249 275 N C -0.240 175.185 175.510 -0.141 0.000 1.048 275 N CA -0.065 52.891 53.050 -0.156 0.000 0.714 275 N CB -0.547 37.880 38.487 -0.100 0.000 0.959 275 N HN 0.308 nan 8.380 nan 0.000 0.544 276 L N 0.000 121.118 121.223 -0.176 0.000 2.949 276 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 276 L CA 0.000 54.747 54.840 -0.155 0.000 0.813 276 L CB 0.000 41.929 42.059 -0.216 0.000 0.961 276 L HN 0.000 nan 8.230 nan 0.000 0.502