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 1g82_1_C DATA FIRST_RESID 52 DATA SEQUENCE TDLDHLKGIL RRRQLYCRTG FHLEIFPNGT IQGTRKDHSR FGILEFISIA DATA SEQUENCE VGLVSIRGVD SGLYLGMNEK GELYGSEKLT QECVFREQFE ENWYNTYSSN DATA SEQUENCE LYKHVDTGRR YYVALNKDGT PREGTRTKRH QKFTHFLPRP VDPDKVPELY DATA SEQUENCE KDILS 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 52 T HA 0.000 nan 4.350 nan 0.000 0.228 52 T C 0.000 174.758 174.700 0.097 0.000 1.109 52 T CA 0.000 62.163 62.100 0.105 0.000 1.349 52 T CB 0.000 68.993 68.868 0.208 0.000 0.612 53 D N -0.315 120.152 120.400 0.113 0.000 2.362 53 D HA 0.250 4.890 4.640 0.000 0.000 0.238 53 D C 0.898 177.267 176.300 0.116 0.000 1.212 53 D CA -0.543 53.517 54.000 0.101 0.000 0.902 53 D CB 1.099 41.949 40.800 0.083 0.000 1.180 53 D HN 0.507 nan 8.370 nan 0.000 0.445 54 L N 1.424 122.692 121.223 0.076 0.000 2.298 54 L HA 0.086 4.426 4.340 0.000 0.000 0.209 54 L C 1.388 178.294 176.870 0.060 0.000 1.084 54 L CA 1.096 55.968 54.840 0.053 0.000 0.816 54 L CB -0.273 41.807 42.059 0.034 0.000 0.967 54 L HN 0.358 nan 8.230 nan 0.000 0.460 55 D N -1.065 119.379 120.400 0.074 0.000 2.144 55 D HA -0.279 4.361 4.640 0.000 0.000 0.199 55 D C 1.789 178.160 176.300 0.120 0.000 0.984 55 D CA 1.638 55.684 54.000 0.077 0.000 0.834 55 D CB -0.315 40.524 40.800 0.065 0.000 0.955 55 D HN 0.639 nan 8.370 nan 0.000 0.465 56 H N 0.514 119.593 119.070 0.016 0.000 2.319 56 H HA -0.151 4.405 4.556 0.000 0.000 0.297 56 H C 2.242 177.578 175.328 0.013 0.000 1.097 56 H CA 0.797 56.853 56.048 0.013 0.000 1.285 56 H CB 0.034 29.802 29.762 0.009 0.000 1.368 56 H HN 0.025 nan 8.280 nan 0.000 0.495 57 L N 1.444 122.642 121.223 -0.042 0.000 2.156 57 L HA -0.082 4.258 4.340 0.000 0.000 0.208 57 L C 2.221 179.063 176.870 -0.045 0.000 1.095 57 L CA 1.381 56.139 54.840 -0.136 0.000 0.770 57 L CB -0.308 41.689 42.059 -0.105 0.000 0.914 57 L HN 0.144 nan 8.230 nan 0.000 0.439 58 K N -0.791 119.613 120.400 0.007 0.000 2.097 58 K HA -0.080 4.240 4.320 0.000 0.000 0.206 58 K C 2.002 178.621 176.600 0.031 0.000 1.049 58 K CA 1.027 57.326 56.287 0.020 0.000 0.933 58 K CB -0.597 31.925 32.500 0.036 0.000 0.717 58 K HN 0.517 nan 8.250 nan 0.000 0.442 59 G N 2.187 111.017 108.800 0.049 0.000 2.545 59 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 59 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 59 G C 1.512 176.439 174.900 0.045 0.000 1.218 59 G CA 1.067 46.207 45.100 0.067 0.000 0.787 59 G HN 0.155 nan 8.290 nan 0.000 0.571 60 I N 0.720 121.298 120.570 0.012 0.000 2.236 60 I HA -0.212 3.958 4.170 0.000 0.000 0.249 60 I C 2.644 178.754 176.117 -0.011 0.000 1.102 60 I CA 0.861 62.153 61.300 -0.014 0.000 1.365 60 I CB -0.238 37.716 38.000 -0.077 0.000 1.051 60 I HN 0.135 nan 8.210 nan 0.000 0.420 61 L N 0.161 121.376 121.223 -0.014 0.000 2.291 61 L HA -0.093 4.247 4.340 0.000 0.000 0.214 61 L C 1.958 178.828 176.870 -0.001 0.000 1.120 61 L CA 0.847 55.679 54.840 -0.013 0.000 0.799 61 L CB -0.465 41.585 42.059 -0.016 0.000 0.925 61 L HN 0.222 nan 8.230 nan 0.000 0.446 62 R N 0.446 120.962 120.500 0.027 0.000 2.391 62 R HA 0.146 4.486 4.340 0.000 0.000 0.249 62 R C 0.048 176.395 176.300 0.078 0.000 0.957 62 R CA -0.129 56.004 56.100 0.055 0.000 1.093 62 R CB -0.079 30.286 30.300 0.109 0.000 1.156 62 R HN 0.321 nan 8.270 nan 0.000 0.526 63 R N 1.690 122.216 120.500 0.044 0.000 2.389 63 R HA 0.255 4.595 4.340 0.000 0.000 0.295 63 R C 0.219 176.525 176.300 0.010 0.000 1.075 63 R CA 0.094 56.225 56.100 0.051 0.000 1.005 63 R CB 0.722 31.041 30.300 0.032 0.000 0.987 63 R HN -0.059 nan 8.270 nan 0.000 0.452 64 R N 1.922 122.445 120.500 0.038 0.000 2.781 64 R HA 0.289 4.629 4.340 0.000 0.000 0.269 64 R C -0.855 175.467 176.300 0.036 0.000 1.025 64 R CA -1.014 55.067 56.100 -0.031 0.000 0.914 64 R CB 1.588 31.742 30.300 -0.243 0.000 1.236 64 R HN 0.585 nan 8.270 nan 0.000 0.465 65 Q N 0.597 120.407 119.800 0.016 0.000 2.301 65 Q HA 0.580 4.920 4.340 0.000 0.000 0.267 65 Q C -0.721 175.413 176.000 0.224 0.000 1.035 65 Q CA -0.841 55.015 55.803 0.088 0.000 0.856 65 Q CB 2.464 31.184 28.738 -0.029 0.000 1.337 65 Q HN 0.294 nan 8.270 nan 0.000 0.450 66 L N 2.456 123.882 121.223 0.340 0.000 2.342 66 L HA 0.360 4.700 4.340 0.000 0.000 0.276 66 L C -1.522 175.656 176.870 0.513 0.000 0.997 66 L CA -0.792 54.273 54.840 0.376 0.000 0.838 66 L CB 0.849 43.045 42.059 0.229 0.000 1.224 66 L HN 0.625 nan 8.230 nan 0.000 0.416 67 Y N 4.309 124.764 120.300 0.258 0.000 2.385 67 Y HA 0.249 4.800 4.550 0.000 0.000 0.341 67 Y C 0.023 175.976 175.900 0.090 0.000 0.965 67 Y CA -0.699 57.397 58.100 -0.008 0.000 1.180 67 Y CB 1.057 39.417 38.460 -0.167 0.000 1.139 67 Y HN 0.570 nan 8.280 nan 0.000 0.502 68 C N 7.345 126.337 119.300 -0.513 0.000 2.527 68 C HA 0.287 4.747 4.460 0.000 0.000 0.396 68 C C 1.890 176.395 174.990 -0.808 0.000 1.289 68 C CA -0.577 57.942 59.018 -0.832 0.000 2.047 68 C CB 0.041 27.307 27.740 -0.790 0.000 2.568 68 C HN 1.091 nan 8.230 nan 0.000 0.573 69 R N 2.352 122.605 120.500 -0.410 0.000 2.249 69 R HA -0.081 4.260 4.340 0.000 0.000 0.230 69 R C 1.972 178.106 176.300 -0.277 0.000 1.121 69 R CA 2.175 58.101 56.100 -0.290 0.000 0.997 69 R CB -0.729 29.343 30.300 -0.380 0.000 0.867 69 R HN 0.864 nan 8.270 nan 0.000 0.465 70 T N -1.525 112.875 114.554 -0.257 0.000 3.113 70 T HA 0.110 4.460 4.350 0.000 0.000 0.263 70 T C 0.992 175.675 174.700 -0.028 0.000 1.143 70 T CA 1.280 63.337 62.100 -0.071 0.000 1.090 70 T CB -0.234 68.654 68.868 0.034 0.000 0.922 70 T HN 0.619 nan 8.240 nan 0.000 0.521 71 G N -0.086 108.559 108.800 -0.258 0.000 2.184 71 G HA2 -0.136 3.824 3.960 0.000 0.000 0.206 71 G HA3 -0.136 3.824 3.960 0.000 0.000 0.206 71 G C -0.096 174.509 174.900 -0.491 0.000 0.995 71 G CA -0.371 44.544 45.100 -0.308 0.000 0.651 71 G HN 0.477 nan 8.290 nan 0.000 0.511 72 F N 0.399 120.252 119.950 -0.161 0.000 2.563 72 F HA 0.723 5.250 4.527 0.000 0.000 0.316 72 F C 0.430 176.217 175.800 -0.022 0.000 1.076 72 F CA -1.177 56.823 58.000 0.001 0.000 0.921 72 F CB 1.366 40.399 39.000 0.055 0.000 1.209 72 F HN 0.026 nan 8.300 nan 0.000 0.462 73 H N 1.542 120.861 119.070 0.414 0.000 2.502 73 H HA 0.396 4.952 4.556 0.000 0.000 0.327 73 H C -0.584 174.918 175.328 0.291 0.000 1.099 73 H CA -0.695 55.557 56.048 0.341 0.000 1.323 73 H CB 1.194 31.102 29.762 0.242 0.000 1.450 73 H HN 0.457 nan 8.280 nan 0.000 0.502 74 L N 3.129 124.583 121.223 0.384 0.000 2.462 74 L HA 0.083 4.423 4.340 0.000 0.000 0.272 74 L C -0.262 176.692 176.870 0.139 0.000 1.166 74 L CA 0.454 55.426 54.840 0.221 0.000 0.880 74 L CB 0.018 42.130 42.059 0.088 0.000 1.142 74 L HN 0.684 nan 8.230 nan 0.000 0.473 75 E N 5.768 126.026 120.200 0.097 0.000 2.195 75 E HA 0.470 4.820 4.350 0.000 0.000 0.271 75 E C -0.989 175.540 176.600 -0.119 0.000 0.923 75 E CA -0.548 55.832 56.400 -0.033 0.000 0.790 75 E CB 2.090 31.730 29.700 -0.101 0.000 1.155 75 E HN 0.493 nan 8.360 nan 0.000 0.402 76 I N 3.272 123.731 120.570 -0.186 0.000 2.354 76 I HA 0.274 4.444 4.170 0.000 0.000 0.286 76 I C -0.712 175.204 176.117 -0.334 0.000 1.007 76 I CA -0.579 60.624 61.300 -0.162 0.000 1.167 76 I CB 0.435 38.371 38.000 -0.106 0.000 1.320 76 I HN 0.352 nan 8.210 nan 0.000 0.458 77 F N 7.490 127.320 119.950 -0.201 0.000 2.371 77 F HA 0.317 4.844 4.527 0.000 0.000 0.329 77 F C -1.294 174.333 175.800 -0.288 0.000 1.107 77 F CA -1.671 56.059 58.000 -0.450 0.000 1.137 77 F CB 0.520 39.272 39.000 -0.414 0.000 1.214 77 F HN 0.324 nan 8.300 nan 0.000 0.536 78 P HA -0.210 nan 4.420 nan 0.000 0.216 78 P C 0.605 177.909 177.300 0.008 0.000 1.150 78 P CA 1.556 64.640 63.100 -0.026 0.000 0.843 78 P CB -0.031 31.674 31.700 0.008 0.000 0.787 79 N N -1.395 117.309 118.700 0.007 0.000 2.515 79 N HA 0.085 4.825 4.740 0.000 0.000 0.191 79 N C 1.135 176.666 175.510 0.036 0.000 1.182 79 N CA 0.844 53.900 53.050 0.010 0.000 0.879 79 N CB -1.095 37.379 38.487 -0.021 0.000 0.984 79 N HN 0.200 nan 8.380 nan 0.000 0.453 80 G N -2.054 106.782 108.800 0.060 0.000 2.175 80 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 80 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 80 G C 0.096 175.065 174.900 0.116 0.000 0.982 80 G CA 0.399 45.558 45.100 0.098 0.000 0.641 80 G HN 0.496 nan 8.290 nan 0.000 0.527 81 T N 1.199 115.812 114.554 0.099 0.000 2.918 81 T HA 0.671 5.021 4.350 0.000 0.000 0.283 81 T C 0.215 175.020 174.700 0.175 0.000 1.001 81 T CA -0.113 62.048 62.100 0.102 0.000 1.041 81 T CB 1.010 69.891 68.868 0.021 0.000 1.028 81 T HN 0.196 nan 8.240 nan 0.000 0.511 82 I N 2.216 122.873 120.570 0.144 0.000 2.689 82 I HA 0.541 4.711 4.170 0.000 0.000 0.299 82 I C -0.006 176.205 176.117 0.157 0.000 1.059 82 I CA -0.653 60.733 61.300 0.143 0.000 1.055 82 I CB 1.894 39.937 38.000 0.072 0.000 1.243 82 I HN 0.676 nan 8.210 nan 0.000 0.425 83 Q N 1.610 121.524 119.800 0.190 0.000 2.738 83 Q HA 0.677 5.017 4.340 0.000 0.000 0.301 83 Q C -1.385 174.720 176.000 0.175 0.000 0.901 83 Q CA -0.795 55.118 55.803 0.184 0.000 0.756 83 Q CB 2.915 31.864 28.738 0.352 0.000 1.463 83 Q HN 0.878 nan 8.270 nan 0.000 0.432 84 G N 0.090 108.964 108.800 0.123 0.000 2.542 84 G HA2 0.621 4.581 3.960 0.000 0.000 0.311 84 G HA3 0.621 4.581 3.960 0.000 0.000 0.311 84 G C -1.479 173.633 174.900 0.353 0.000 1.298 84 G CA -0.184 45.015 45.100 0.165 0.000 0.973 84 G HN 0.328 nan 8.290 nan 0.000 0.487 85 T N -0.049 114.841 114.554 0.560 0.000 2.933 85 T HA 0.362 4.712 4.350 0.000 0.000 0.305 85 T C 1.047 176.041 174.700 0.490 0.000 1.092 85 T CA -0.642 61.788 62.100 0.550 0.000 1.008 85 T CB 1.444 70.531 68.868 0.364 0.000 1.102 85 T HN 0.459 nan 8.240 nan 0.000 0.469 86 R N 1.469 122.127 120.500 0.264 0.000 2.189 86 R HA 0.109 4.449 4.340 0.000 0.000 0.218 86 R C 0.827 177.239 176.300 0.187 0.000 1.074 86 R CA 0.419 56.566 56.100 0.078 0.000 0.991 86 R CB 0.034 30.283 30.300 -0.084 0.000 0.883 86 R HN 0.396 nan 8.270 nan 0.000 0.457 87 K N 1.637 122.143 120.400 0.177 0.000 2.286 87 K HA 0.000 4.320 4.320 0.000 0.000 0.256 87 K C -0.204 176.430 176.600 0.057 0.000 0.999 87 K CA -0.025 56.328 56.287 0.109 0.000 0.908 87 K CB 0.370 32.927 32.500 0.095 0.000 0.981 87 K HN -0.111 nan 8.250 nan 0.000 0.500 88 D N -1.074 119.314 120.400 -0.020 0.000 2.198 88 D HA 0.181 4.821 4.640 0.000 0.000 0.247 88 D C -0.568 175.664 176.300 -0.113 0.000 1.010 88 D CA -0.240 53.653 54.000 -0.178 0.000 0.880 88 D CB 0.423 41.187 40.800 -0.060 0.000 1.209 88 D HN 0.593 nan 8.370 nan 0.000 0.451 89 H N 0.019 118.961 119.070 -0.213 0.000 2.776 89 H HA -0.179 4.377 4.556 0.000 0.000 0.300 89 H C 0.006 175.262 175.328 -0.120 0.000 1.161 89 H CA 0.940 56.899 56.048 -0.149 0.000 1.147 89 H CB -1.364 28.336 29.762 -0.103 0.000 1.366 89 H HN 0.349 nan 8.280 nan 0.000 0.397 90 S N -0.782 114.896 115.700 -0.038 0.000 2.600 90 S HA 0.129 4.599 4.470 0.000 0.000 0.265 90 S C 1.568 176.108 174.600 -0.101 0.000 1.325 90 S CA -0.145 58.036 58.200 -0.032 0.000 1.002 90 S CB 2.029 65.240 63.200 0.019 0.000 0.921 90 S HN 0.574 nan 8.310 nan 0.000 0.554 91 R N -0.048 120.325 120.500 -0.212 0.000 2.066 91 R HA -0.007 4.333 4.340 0.000 0.000 0.232 91 R C 0.945 176.914 176.300 -0.551 0.000 1.131 91 R CA 1.490 57.313 56.100 -0.462 0.000 0.955 91 R CB -0.364 29.499 30.300 -0.728 0.000 0.851 91 R HN 0.724 nan 8.270 nan 0.000 0.432 92 F N -0.743 119.101 119.950 -0.176 0.000 2.765 92 F HA 0.312 4.839 4.527 0.000 0.000 0.302 92 F C 1.617 177.270 175.800 -0.246 0.000 1.111 92 F CA 0.316 58.129 58.000 -0.311 0.000 1.359 92 F CB 0.788 39.372 39.000 -0.693 0.000 1.097 92 F HN 0.142 nan 8.300 nan 0.000 0.577 93 G N -0.101 108.684 108.800 -0.025 0.000 3.393 93 G HA2 0.221 4.181 3.960 0.000 0.000 0.255 93 G HA3 0.221 4.181 3.960 0.000 0.000 0.255 93 G C 0.384 175.267 174.900 -0.028 0.000 1.097 93 G CA 0.042 45.137 45.100 -0.007 0.000 0.780 93 G HN -0.036 nan 8.290 nan 0.000 0.540 94 I N 1.835 122.381 120.570 -0.041 0.000 2.321 94 I HA 0.484 4.654 4.170 0.000 0.000 0.291 94 I C -0.275 175.838 176.117 -0.006 0.000 0.998 94 I CA -0.883 60.403 61.300 -0.023 0.000 1.227 94 I CB 0.954 38.934 38.000 -0.032 0.000 1.368 94 I HN -0.103 nan 8.210 nan 0.000 0.466 95 L N 5.197 126.442 121.223 0.036 0.000 2.388 95 L HA 0.522 4.862 4.340 0.000 0.000 0.264 95 L C -0.038 176.904 176.870 0.121 0.000 0.998 95 L CA -0.718 54.154 54.840 0.053 0.000 0.817 95 L CB 2.799 44.915 42.059 0.095 0.000 1.338 95 L HN 0.518 nan 8.230 nan 0.000 0.414 96 E N 1.545 121.790 120.200 0.076 0.000 2.156 96 E HA 0.392 4.742 4.350 0.000 0.000 0.279 96 E C -1.527 175.175 176.600 0.170 0.000 0.965 96 E CA -0.730 55.751 56.400 0.136 0.000 0.789 96 E CB 1.187 30.923 29.700 0.060 0.000 1.098 96 E HN 0.274 nan 8.360 nan 0.000 0.397 97 F N 4.346 124.301 119.950 0.009 0.000 2.420 97 F HA 0.350 4.877 4.527 0.000 0.000 0.352 97 F C 0.334 176.169 175.800 0.058 0.000 1.108 97 F CA -0.275 57.743 58.000 0.030 0.000 1.162 97 F CB 0.647 39.668 39.000 0.035 0.000 1.118 97 F HN 0.346 nan 8.300 nan 0.000 0.510 98 I N 2.349 123.000 120.570 0.135 0.000 2.433 98 I HA 0.190 4.360 4.170 0.000 0.000 0.292 98 I C -0.220 175.973 176.117 0.128 0.000 1.001 98 I CA -0.720 60.659 61.300 0.131 0.000 1.119 98 I CB 1.971 40.038 38.000 0.112 0.000 1.289 98 I HN 0.410 nan 8.210 nan 0.000 0.438 99 S N 6.551 122.326 115.700 0.125 0.000 2.409 99 S HA 0.306 4.776 4.470 0.000 0.000 0.308 99 S C 1.137 175.783 174.600 0.077 0.000 1.080 99 S CA -0.585 57.685 58.200 0.116 0.000 1.081 99 S CB 0.162 63.429 63.200 0.112 0.000 1.009 99 S HN 0.481 nan 8.310 nan 0.000 0.502 100 I N 3.371 123.980 120.570 0.065 0.000 2.584 100 I HA 0.250 4.420 4.170 0.000 0.000 0.255 100 I C 1.271 177.405 176.117 0.027 0.000 1.145 100 I CA 0.846 62.164 61.300 0.030 0.000 1.462 100 I CB -1.024 36.983 38.000 0.011 0.000 1.102 100 I HN 0.775 nan 8.210 nan 0.000 0.433 101 A N -0.559 122.287 122.820 0.043 0.000 2.415 101 A HA 0.398 4.718 4.320 0.000 0.000 0.294 101 A C -1.000 176.615 177.584 0.052 0.000 1.019 101 A CA -0.598 51.461 52.037 0.037 0.000 0.603 101 A CB 0.213 19.224 19.000 0.018 0.000 1.382 101 A HN -0.240 nan 8.150 nan 0.000 0.483 102 V N 1.390 121.330 119.914 0.044 0.000 2.493 102 V HA 0.415 4.536 4.120 0.000 0.000 0.292 102 V C 1.714 177.843 176.094 0.057 0.000 1.016 102 V CA 2.070 64.401 62.300 0.052 0.000 1.097 102 V CB 0.050 31.896 31.823 0.040 0.000 0.947 102 V HN 2.636 nan 8.190 nan 0.000 0.479 103 G N 4.287 113.133 108.800 0.077 0.000 2.205 103 G HA2 -0.230 3.730 3.960 0.000 0.000 0.261 103 G HA3 -0.230 3.730 3.960 0.000 0.000 0.261 103 G C -0.011 174.946 174.900 0.095 0.000 0.980 103 G CA 0.269 45.419 45.100 0.082 0.000 0.632 103 G HN 0.562 nan 8.290 nan 0.000 0.533 104 L N 0.598 121.878 121.223 0.095 0.000 2.346 104 L HA 0.815 5.155 4.340 0.000 0.000 0.276 104 L C 0.522 177.475 176.870 0.138 0.000 1.006 104 L CA -1.187 53.714 54.840 0.101 0.000 0.817 104 L CB 2.015 44.101 42.059 0.045 0.000 1.272 104 L HN 0.335 nan 8.230 nan 0.000 0.421 105 V N -0.762 119.263 119.914 0.185 0.000 3.141 105 V HA 0.758 4.878 4.120 0.000 0.000 0.312 105 V C -0.455 175.715 176.094 0.127 0.000 1.157 105 V CA -0.484 61.913 62.300 0.163 0.000 1.041 105 V CB 2.156 34.101 31.823 0.203 0.000 1.071 105 V HN 0.699 nan 8.190 nan 0.000 0.441 106 S N 0.855 116.585 115.700 0.049 0.000 2.568 106 S HA 0.825 5.295 4.470 0.000 0.000 0.293 106 S C -0.801 173.738 174.600 -0.102 0.000 1.089 106 S CA -0.543 57.684 58.200 0.043 0.000 0.945 106 S CB 1.449 64.671 63.200 0.037 0.000 1.077 106 S HN 0.717 nan 8.310 nan 0.000 0.485 107 I N 2.220 122.714 120.570 -0.126 0.000 2.439 107 I HA 0.466 4.636 4.170 0.000 0.000 0.285 107 I C -0.173 175.855 176.117 -0.148 0.000 1.021 107 I CA -0.424 60.672 61.300 -0.340 0.000 1.091 107 I CB 1.621 39.258 38.000 -0.605 0.000 1.242 107 I HN 0.309 nan 8.210 nan 0.000 0.439 108 R N 4.423 124.831 120.500 -0.153 0.000 2.310 108 R HA 0.499 4.839 4.340 0.000 0.000 0.324 108 R C 0.072 176.260 176.300 -0.187 0.000 0.955 108 R CA -0.580 55.374 56.100 -0.244 0.000 0.830 108 R CB 1.623 31.718 30.300 -0.342 0.000 1.154 108 R HN 0.827 nan 8.270 nan 0.000 0.458 109 G N 2.604 111.294 108.800 -0.183 0.000 2.298 109 G HA2 0.049 4.010 3.960 0.000 0.000 0.263 109 G HA3 0.049 4.010 3.960 0.000 0.000 0.263 109 G C 0.981 175.824 174.900 -0.095 0.000 1.229 109 G CA -0.524 44.513 45.100 -0.106 0.000 0.976 109 G HN 0.517 nan 8.290 nan 0.000 0.459 110 V N 2.697 122.573 119.914 -0.063 0.000 2.295 110 V HA -0.189 3.931 4.120 0.000 0.000 0.246 110 V C 2.510 178.574 176.094 -0.050 0.000 1.049 110 V CA 2.204 64.469 62.300 -0.059 0.000 1.024 110 V CB -0.277 31.520 31.823 -0.042 0.000 0.648 110 V HN 0.802 nan 8.190 nan 0.000 0.447 111 D N 0.253 120.630 120.400 -0.038 0.000 2.077 111 D HA -0.152 4.488 4.640 0.000 0.000 0.196 111 D C 2.400 178.743 176.300 0.072 0.000 0.986 111 D CA 2.004 55.997 54.000 -0.012 0.000 0.829 111 D CB 0.032 40.773 40.800 -0.098 0.000 0.983 111 D HN 0.539 nan 8.370 nan 0.000 0.453 112 S N -0.646 115.134 115.700 0.134 0.000 2.423 112 S HA 0.025 4.495 4.470 0.000 0.000 0.231 112 S C 1.853 176.449 174.600 -0.008 0.000 1.014 112 S CA 1.712 59.964 58.200 0.087 0.000 0.965 112 S CB -0.199 63.025 63.200 0.041 0.000 0.785 112 S HN 0.508 nan 8.310 nan 0.000 0.495 113 G N 0.586 109.344 108.800 -0.069 0.000 2.162 113 G HA2 -0.224 3.736 3.960 0.000 0.000 0.260 113 G HA3 -0.224 3.736 3.960 0.000 0.000 0.260 113 G C -0.072 174.687 174.900 -0.236 0.000 0.976 113 G CA 0.491 45.505 45.100 -0.143 0.000 0.655 113 G HN 0.580 nan 8.290 nan 0.000 0.533 114 L N -0.237 120.874 121.223 -0.187 0.000 2.343 114 L HA 0.630 4.971 4.340 0.000 0.000 0.275 114 L C 0.427 177.139 176.870 -0.263 0.000 1.056 114 L CA -1.442 53.298 54.840 -0.166 0.000 0.804 114 L CB 0.904 42.935 42.059 -0.046 0.000 1.203 114 L HN 0.082 nan 8.230 nan 0.000 0.440 115 Y N 1.587 121.847 120.300 -0.066 0.000 2.299 115 Y HA 0.272 4.822 4.550 0.000 0.000 0.326 115 Y C 0.180 175.984 175.900 -0.160 0.000 1.164 115 Y CA -0.573 57.468 58.100 -0.099 0.000 1.234 115 Y CB 1.139 39.550 38.460 -0.081 0.000 1.219 115 Y HN 0.328 nan 8.280 nan 0.000 0.497 116 L N 3.085 124.310 121.223 0.004 0.000 2.410 116 L HA 0.512 4.852 4.340 0.000 0.000 0.273 116 L C 0.327 177.187 176.870 -0.018 0.000 1.152 116 L CA 0.512 55.306 54.840 -0.078 0.000 0.855 116 L CB -0.105 41.862 42.059 -0.153 0.000 1.129 116 L HN 0.736 nan 8.230 nan 0.000 0.463 117 G N 5.219 113.826 108.800 -0.321 0.000 2.519 117 G HA2 0.590 4.550 3.960 0.000 0.000 0.307 117 G HA3 0.590 4.550 3.960 0.000 0.000 0.307 117 G C -1.492 173.389 174.900 -0.031 0.000 1.266 117 G CA -0.714 44.106 45.100 -0.467 0.000 0.970 117 G HN 0.633 nan 8.290 nan 0.000 0.481 118 M N 2.489 122.235 119.600 0.243 0.000 2.197 118 M HA 0.302 4.782 4.480 0.000 0.000 0.301 118 M C -0.748 175.853 176.300 0.501 0.000 0.987 118 M CA -0.971 54.575 55.300 0.410 0.000 0.921 118 M CB 1.679 34.532 32.600 0.422 0.000 1.569 118 M HN 0.744 nan 8.290 nan 0.000 0.431 119 N N 2.502 121.455 118.700 0.422 0.000 2.434 119 N HA 0.080 4.820 4.740 0.000 0.000 0.266 119 N C 0.334 175.783 175.510 -0.102 0.000 1.223 119 N CA -0.229 52.953 53.050 0.220 0.000 0.972 119 N CB 0.508 38.990 38.487 -0.008 0.000 1.207 119 N HN 0.754 nan 8.380 nan 0.000 0.525 120 E N -0.095 119.778 120.200 -0.544 0.000 2.233 120 E HA -0.225 4.125 4.350 0.000 0.000 0.199 120 E C 0.372 176.695 176.600 -0.462 0.000 1.004 120 E CA 1.636 57.370 56.400 -1.110 0.000 0.819 120 E CB -0.033 29.277 29.700 -0.651 0.000 0.738 120 E HN 0.672 nan 8.360 nan 0.000 0.478 121 K N -1.260 118.993 120.400 -0.245 0.000 2.410 121 K HA 0.231 4.551 4.320 0.000 0.000 0.200 121 K C 0.804 177.289 176.600 -0.192 0.000 1.023 121 K CA 0.380 56.559 56.287 -0.180 0.000 1.149 121 K CB 0.709 33.127 32.500 -0.136 0.000 0.859 121 K HN 0.253 nan 8.250 nan 0.000 0.514 122 G N 1.898 110.624 108.800 -0.123 0.000 2.143 122 G HA2 -0.278 3.682 3.960 0.000 0.000 0.249 122 G HA3 -0.278 3.682 3.960 0.000 0.000 0.249 122 G C -0.447 174.446 174.900 -0.012 0.000 0.981 122 G CA -0.142 44.887 45.100 -0.117 0.000 0.665 122 G HN 0.408 nan 8.290 nan 0.000 0.528 123 E N 0.120 120.335 120.200 0.025 0.000 2.259 123 E HA 0.521 4.871 4.350 0.000 0.000 0.281 123 E C 0.790 177.509 176.600 0.197 0.000 1.027 123 E CA -0.605 55.832 56.400 0.062 0.000 0.838 123 E CB 1.111 30.823 29.700 0.019 0.000 1.066 123 E HN 0.370 nan 8.360 nan 0.000 0.401 124 L N 3.974 125.296 121.223 0.165 0.000 2.417 124 L HA 0.277 4.617 4.340 0.000 0.000 0.268 124 L C -0.298 176.751 176.870 0.299 0.000 1.158 124 L CA -0.221 54.736 54.840 0.195 0.000 0.819 124 L CB -0.238 41.866 42.059 0.075 0.000 1.112 124 L HN 0.588 nan 8.230 nan 0.000 0.458 125 Y N -0.044 120.297 120.300 0.068 0.000 2.689 125 Y HA 0.732 5.282 4.550 0.000 0.000 0.333 125 Y C -0.338 175.601 175.900 0.064 0.000 1.208 125 Y CA -1.669 56.463 58.100 0.054 0.000 1.055 125 Y CB 0.993 39.482 38.460 0.048 0.000 1.304 125 Y HN 0.472 nan 8.280 nan 0.000 0.455 126 G N 0.760 109.600 108.800 0.065 0.000 2.332 126 G HA2 0.471 4.431 3.960 0.000 0.000 0.310 126 G HA3 0.471 4.431 3.960 0.000 0.000 0.310 126 G C -1.188 173.751 174.900 0.065 0.000 1.123 126 G CA -0.445 44.640 45.100 -0.025 0.000 0.873 126 G HN 0.794 nan 8.290 nan 0.000 0.460 127 S N 1.253 116.956 115.700 0.005 0.000 2.482 127 S HA 0.315 4.785 4.470 0.000 0.000 0.303 127 S C 0.879 175.600 174.600 0.201 0.000 1.091 127 S CA -0.622 57.672 58.200 0.157 0.000 1.057 127 S CB 1.828 65.074 63.200 0.078 0.000 1.031 127 S HN 0.632 nan 8.310 nan 0.000 0.485 128 E N 2.350 122.660 120.200 0.183 0.000 2.072 128 E HA -0.009 4.341 4.350 0.000 0.000 0.191 128 E C 0.124 176.863 176.600 0.232 0.000 0.985 128 E CA 0.957 57.456 56.400 0.164 0.000 0.801 128 E CB 0.163 29.930 29.700 0.113 0.000 0.750 128 E HN 0.543 nan 8.360 nan 0.000 0.452 129 K N 0.507 121.012 120.400 0.175 0.000 2.238 129 K HA 0.331 4.651 4.320 0.000 0.000 0.239 129 K C -0.800 175.734 176.600 -0.110 0.000 0.987 129 K CA -0.973 55.365 56.287 0.086 0.000 0.857 129 K CB 1.591 34.110 32.500 0.031 0.000 1.154 129 K HN -0.122 nan 8.250 nan 0.000 0.439 130 L N 2.142 123.142 121.223 -0.372 0.000 2.278 130 L HA 0.202 4.542 4.340 0.000 0.000 0.287 130 L C -0.241 176.462 176.870 -0.278 0.000 1.072 130 L CA 0.714 55.197 54.840 -0.594 0.000 0.819 130 L CB 0.248 41.886 42.059 -0.701 0.000 1.176 130 L HN 0.825 nan 8.230 nan 0.000 0.435 131 T N 0.086 114.515 114.554 -0.209 0.000 2.773 131 T HA 0.330 4.680 4.350 0.000 0.000 0.278 131 T C 0.698 175.302 174.700 -0.160 0.000 1.011 131 T CA -0.583 61.436 62.100 -0.135 0.000 1.014 131 T CB 0.890 69.725 68.868 -0.055 0.000 1.293 131 T HN 0.543 nan 8.240 nan 0.000 0.554 132 Q N -0.084 119.631 119.800 -0.143 0.000 2.291 132 Q HA -0.078 4.262 4.340 0.000 0.000 0.206 132 Q C 1.683 177.529 176.000 -0.257 0.000 0.976 132 Q CA 1.360 57.045 55.803 -0.196 0.000 0.875 132 Q CB -0.110 28.517 28.738 -0.185 0.000 0.927 132 Q HN 0.689 nan 8.270 nan 0.000 0.450 133 E N -0.753 119.342 120.200 -0.175 0.000 2.511 133 E HA -0.071 4.279 4.350 0.000 0.000 0.196 133 E C 0.717 177.149 176.600 -0.281 0.000 1.066 133 E CA 0.160 56.467 56.400 -0.154 0.000 0.871 133 E CB 0.245 30.019 29.700 0.124 0.000 0.863 133 E HN 0.355 nan 8.360 nan 0.000 0.520 134 C N 0.766 119.887 119.300 -0.298 0.000 3.000 134 C HA 0.258 4.718 4.460 0.000 0.000 0.286 134 C C 0.554 175.354 174.990 -0.317 0.000 1.343 134 C CA -0.565 58.299 59.018 -0.257 0.000 1.742 134 C CB -0.433 27.217 27.740 -0.149 0.000 2.200 134 C HN -0.049 nan 8.230 nan 0.000 0.621 135 V N 1.923 121.529 119.914 -0.514 0.000 2.347 135 V HA 0.511 4.631 4.120 0.000 0.000 0.280 135 V C -0.569 175.207 176.094 -0.530 0.000 1.021 135 V CA 0.011 62.104 62.300 -0.345 0.000 0.847 135 V CB 0.747 32.428 31.823 -0.237 0.000 0.990 135 V HN 0.260 nan 8.190 nan 0.000 0.444 136 F N 2.926 122.864 119.950 -0.020 0.000 2.538 136 F HA 0.620 5.147 4.527 0.000 0.000 0.325 136 F C 0.730 176.564 175.800 0.056 0.000 1.066 136 F CA -0.978 57.038 58.000 0.026 0.000 0.946 136 F CB 1.684 40.740 39.000 0.094 0.000 1.199 136 F HN 0.249 nan 8.300 nan 0.000 0.473 137 R N 1.573 122.204 120.500 0.219 0.000 2.216 137 R HA 0.200 4.540 4.340 0.000 0.000 0.332 137 R C -0.486 175.885 176.300 0.119 0.000 1.056 137 R CA -0.377 55.796 56.100 0.123 0.000 0.901 137 R CB 0.874 31.204 30.300 0.050 0.000 1.039 137 R HN 0.628 nan 8.270 nan 0.000 0.456 138 E N 3.857 124.113 120.200 0.093 0.000 2.134 138 E HA 0.140 4.490 4.350 0.000 0.000 0.278 138 E C -1.053 175.528 176.600 -0.032 0.000 0.959 138 E CA -0.433 55.915 56.400 -0.086 0.000 0.783 138 E CB 1.030 30.794 29.700 0.106 0.000 1.095 138 E HN 0.461 nan 8.360 nan 0.000 0.399 139 Q N 3.141 122.893 119.800 -0.080 0.000 2.345 139 Q HA 0.258 4.598 4.340 0.000 0.000 0.275 139 Q C -1.128 174.913 176.000 0.067 0.000 1.063 139 Q CA -0.882 54.950 55.803 0.049 0.000 0.819 139 Q CB 2.054 30.838 28.738 0.077 0.000 1.356 139 Q HN 0.590 nan 8.270 nan 0.000 0.418 140 F N 1.630 121.574 119.950 -0.010 0.000 2.553 140 F HA -0.019 4.508 4.527 0.000 0.000 0.356 140 F C 0.972 176.739 175.800 -0.055 0.000 1.142 140 F CA 1.116 59.100 58.000 -0.026 0.000 1.322 140 F CB 0.731 39.693 39.000 -0.063 0.000 1.126 140 F HN 0.742 nan 8.300 nan 0.000 0.599 141 E N 2.484 122.233 120.200 -0.751 0.000 3.555 141 E HA 0.138 4.488 4.350 0.000 0.000 0.187 141 E C 0.630 176.826 176.600 -0.674 0.000 1.267 141 E CA 0.463 56.543 56.400 -0.534 0.000 1.353 141 E CB -0.242 29.110 29.700 -0.580 0.000 2.031 141 E HN 0.720 nan 8.360 nan 0.000 0.522 142 E N -0.411 119.342 120.200 -0.745 0.000 3.388 142 E HA 0.234 4.584 4.350 0.000 0.000 0.390 142 E C -0.441 175.950 176.600 -0.348 0.000 0.432 142 E CA -0.156 56.000 56.400 -0.408 0.000 2.109 142 E CB 0.245 29.754 29.700 -0.318 0.000 2.195 142 E HN 0.038 nan 8.360 nan 0.000 0.488 143 N N 0.001 118.655 118.700 -0.077 0.000 3.012 143 N HA 0.144 4.884 4.740 0.000 0.000 0.270 143 N C -1.183 174.461 175.510 0.224 0.000 1.469 143 N CA -0.037 53.047 53.050 0.057 0.000 0.928 143 N CB 0.222 38.822 38.487 0.189 0.000 1.219 143 N HN 0.571 nan 8.380 nan 0.000 0.492 144 W N -1.258 120.136 121.300 0.157 0.000 1.440 144 W HA -0.285 4.375 4.660 0.000 0.000 0.242 144 W C -0.333 176.166 176.519 -0.034 0.000 0.991 144 W CA -0.125 57.327 57.345 0.177 0.000 0.407 144 W CB -1.939 27.621 29.460 0.167 0.000 1.999 144 W HN 0.288 nan 8.180 nan 0.000 1.219 145 Y N 2.349 122.615 120.300 -0.058 0.000 2.397 145 Y HA 0.212 4.763 4.550 0.000 0.000 0.335 145 Y C 1.143 176.917 175.900 -0.210 0.000 1.213 145 Y CA 0.457 58.535 58.100 -0.037 0.000 1.391 145 Y CB 0.306 38.719 38.460 -0.078 0.000 1.293 145 Y HN -0.140 nan 8.280 nan 0.000 0.557 146 N N -0.054 118.742 118.700 0.159 0.000 2.545 146 N HA 0.441 5.181 4.740 0.000 0.000 0.289 146 N C -0.856 174.705 175.510 0.085 0.000 1.279 146 N CA -0.701 52.350 53.050 0.002 0.000 0.824 146 N CB 1.600 40.044 38.487 -0.072 0.000 1.395 146 N HN 0.556 nan 8.380 nan 0.000 0.526 147 T N -2.249 112.273 114.554 -0.053 0.000 2.940 147 T HA 0.650 5.000 4.350 0.000 0.000 0.288 147 T C -1.145 173.463 174.700 -0.154 0.000 1.033 147 T CA -0.499 61.704 62.100 0.171 0.000 1.033 147 T CB 0.840 69.895 68.868 0.311 0.000 1.079 147 T HN 0.341 nan 8.240 nan 0.000 0.496 148 Y N 0.980 121.483 120.300 0.339 0.000 2.329 148 Y HA 0.564 5.114 4.550 0.000 0.000 0.328 148 Y C 0.382 176.388 175.900 0.176 0.000 0.992 148 Y CA -0.686 57.512 58.100 0.163 0.000 1.151 148 Y CB 2.098 40.489 38.460 -0.116 0.000 1.150 148 Y HN 1.038 nan 8.280 nan 0.000 0.450 149 S N 1.297 117.132 115.700 0.224 0.000 2.568 149 S HA 0.640 5.110 4.470 0.000 0.000 0.293 149 S C -0.347 174.374 174.600 0.203 0.000 1.089 149 S CA -0.879 57.319 58.200 -0.003 0.000 0.945 149 S CB 1.804 64.662 63.200 -0.570 0.000 1.077 149 S HN 0.555 nan 8.310 nan 0.000 0.485 150 S N 0.919 116.696 115.700 0.128 0.000 2.572 150 S HA 0.169 4.639 4.470 0.000 0.000 0.279 150 S C 0.598 175.089 174.600 -0.182 0.000 1.341 150 S CA -0.240 57.906 58.200 -0.091 0.000 1.043 150 S CB -0.095 63.091 63.200 -0.023 0.000 0.887 150 S HN 0.808 nan 8.310 nan 0.000 0.516 151 N N 2.193 120.725 118.700 -0.280 0.000 2.235 151 N HA 0.222 4.962 4.740 0.000 0.000 0.209 151 N C 0.430 175.764 175.510 -0.293 0.000 1.122 151 N CA 0.015 52.925 53.050 -0.233 0.000 0.845 151 N CB 0.066 38.427 38.487 -0.210 0.000 1.004 151 N HN 0.551 nan 8.380 nan 0.000 0.499 152 L N -1.092 119.886 121.223 -0.409 0.000 2.854 152 L HA 0.456 4.796 4.340 0.000 0.000 0.249 152 L C -1.220 175.288 176.870 -0.603 0.000 1.091 152 L CA 0.572 55.068 54.840 -0.573 0.000 0.935 152 L CB 0.072 41.588 42.059 -0.905 0.000 1.367 152 L HN -0.133 nan 8.230 nan 0.000 0.524 153 Y N 0.960 121.117 120.300 -0.237 0.000 2.446 153 Y HA 0.647 5.197 4.550 0.000 0.000 0.345 153 Y C -0.062 175.363 175.900 -0.792 0.000 0.984 153 Y CA -1.301 56.568 58.100 -0.386 0.000 1.058 153 Y CB 1.454 39.801 38.460 -0.190 0.000 1.220 153 Y HN 0.063 nan 8.280 nan 0.000 0.455 154 K N -0.346 119.575 120.400 -0.797 0.000 2.571 154 K HA 0.440 4.760 4.320 0.000 0.000 0.289 154 K C -1.552 174.660 176.600 -0.646 0.000 1.028 154 K CA -1.071 54.663 56.287 -0.921 0.000 0.895 154 K CB 1.259 33.565 32.500 -0.324 0.000 1.534 154 K HN 0.529 nan 8.250 nan 0.000 0.421 155 H N 1.802 120.791 119.070 -0.136 0.000 3.086 155 H HA 0.034 4.590 4.556 0.000 0.000 0.265 155 H C 1.235 176.577 175.328 0.024 0.000 1.092 155 H CA 0.393 56.494 56.048 0.088 0.000 1.487 155 H CB 0.888 30.743 29.762 0.155 0.000 1.514 155 H HN 0.571 nan 8.280 nan 0.000 0.497 156 V N 0.963 120.947 119.914 0.117 0.000 3.141 156 V HA -0.148 3.972 4.120 0.000 0.000 0.265 156 V C 1.550 177.691 176.094 0.078 0.000 1.126 156 V CA 1.481 63.822 62.300 0.068 0.000 1.141 156 V CB -0.139 31.713 31.823 0.048 0.000 0.743 156 V HN 0.607 nan 8.190 nan 0.000 0.492 157 D N 1.730 122.194 120.400 0.107 0.000 2.240 157 D HA -0.102 4.538 4.640 0.000 0.000 0.206 157 D C 1.854 178.191 176.300 0.062 0.000 0.963 157 D CA 1.732 55.777 54.000 0.075 0.000 0.863 157 D CB -0.454 40.389 40.800 0.071 0.000 0.973 157 D HN 0.639 nan 8.370 nan 0.000 0.501 158 T N -5.099 109.502 114.554 0.079 0.000 3.003 158 T HA 0.436 4.786 4.350 0.000 0.000 0.261 158 T C 1.752 176.496 174.700 0.073 0.000 1.003 158 T CA 0.485 62.620 62.100 0.057 0.000 0.917 158 T CB 0.384 69.267 68.868 0.027 0.000 1.084 158 T HN 0.317 nan 8.240 nan 0.000 0.522 159 G N 2.270 111.126 108.800 0.093 0.000 2.220 159 G HA2 -0.318 3.642 3.960 0.000 0.000 0.269 159 G HA3 -0.318 3.642 3.960 0.000 0.000 0.269 159 G C 0.321 175.286 174.900 0.108 0.000 0.977 159 G CA 0.187 45.333 45.100 0.077 0.000 0.634 159 G HN 0.702 nan 8.290 nan 0.000 0.539 160 R N 0.379 120.977 120.500 0.164 0.000 2.734 160 R HA 0.331 4.671 4.340 0.000 0.000 0.266 160 R C 0.762 177.261 176.300 0.331 0.000 1.044 160 R CA -0.239 56.004 56.100 0.238 0.000 1.128 160 R CB 0.333 30.764 30.300 0.217 0.000 1.010 160 R HN 0.150 nan 8.270 nan 0.000 0.461 161 R N 1.452 122.131 120.500 0.299 0.000 2.560 161 R HA 0.170 4.510 4.340 0.000 0.000 0.270 161 R C -0.470 175.982 176.300 0.252 0.000 1.074 161 R CA -0.192 55.963 56.100 0.091 0.000 1.140 161 R CB 0.313 30.507 30.300 -0.176 0.000 1.073 161 R HN 0.429 nan 8.270 nan 0.000 0.527 162 Y N 1.513 121.752 120.300 -0.101 0.000 2.367 162 Y HA 0.258 4.808 4.550 0.000 0.000 0.342 162 Y C -0.111 175.714 175.900 -0.125 0.000 0.979 162 Y CA -1.166 56.919 58.100 -0.025 0.000 1.161 162 Y CB 0.245 38.703 38.460 -0.005 0.000 1.155 162 Y HN 0.321 nan 8.280 nan 0.000 0.503 163 Y N 1.068 121.559 120.300 0.319 0.000 2.342 163 Y HA 0.413 4.963 4.550 0.000 0.000 0.334 163 Y C 0.302 176.342 175.900 0.234 0.000 1.067 163 Y CA -1.011 57.260 58.100 0.285 0.000 1.128 163 Y CB 1.063 39.694 38.460 0.285 0.000 1.200 163 Y HN 0.230 nan 8.280 nan 0.000 0.464 164 V N 3.245 123.354 119.914 0.325 0.000 2.655 164 V HA 0.506 4.626 4.120 0.000 0.000 0.300 164 V C 0.177 176.492 176.094 0.367 0.000 1.044 164 V CA 0.152 62.553 62.300 0.169 0.000 1.095 164 V CB 0.338 32.076 31.823 -0.142 0.000 0.952 164 V HN 0.879 nan 8.190 nan 0.000 0.485 165 A N 5.555 128.544 122.820 0.281 0.000 2.604 165 A HA 0.806 5.126 4.320 0.000 0.000 0.295 165 A C -1.414 176.273 177.584 0.172 0.000 1.067 165 A CA -0.623 51.603 52.037 0.315 0.000 0.683 165 A CB 1.309 20.306 19.000 -0.005 0.000 1.281 165 A HN 0.661 nan 8.150 nan 0.000 0.407 166 L N 2.182 123.497 121.223 0.154 0.000 2.346 166 L HA 0.425 4.765 4.340 0.000 0.000 0.276 166 L C -0.130 176.705 176.870 -0.058 0.000 1.006 166 L CA -1.116 53.736 54.840 0.020 0.000 0.817 166 L CB 1.819 43.909 42.059 0.050 0.000 1.272 166 L HN 0.705 nan 8.230 nan 0.000 0.421 167 N N 1.689 120.312 118.700 -0.127 0.000 2.444 167 N HA 0.062 4.802 4.740 0.000 0.000 0.255 167 N C 0.755 176.251 175.510 -0.024 0.000 1.255 167 N CA -0.138 52.874 53.050 -0.062 0.000 0.933 167 N CB 1.021 39.450 38.487 -0.097 0.000 1.143 167 N HN 0.515 nan 8.380 nan 0.000 0.453 168 K N 0.211 120.665 120.400 0.089 0.000 2.304 168 K HA -0.207 4.113 4.320 0.000 0.000 0.204 168 K C 0.583 177.265 176.600 0.137 0.000 1.044 168 K CA 1.629 57.994 56.287 0.129 0.000 0.932 168 K CB -0.037 32.522 32.500 0.099 0.000 0.735 168 K HN 0.589 nan 8.250 nan 0.000 0.468 169 D N -1.615 118.775 120.400 -0.016 0.000 2.369 169 D HA 0.052 4.692 4.640 0.000 0.000 0.211 169 D C 1.067 177.060 176.300 -0.512 0.000 1.077 169 D CA 0.672 54.633 54.000 -0.065 0.000 0.842 169 D CB 0.467 41.245 40.800 -0.038 0.000 0.947 169 D HN 0.219 nan 8.370 nan 0.000 0.509 170 G N 0.399 108.617 108.800 -0.970 0.000 2.195 170 G HA2 -0.272 3.688 3.960 0.000 0.000 0.246 170 G HA3 -0.272 3.688 3.960 0.000 0.000 0.246 170 G C 0.520 175.102 174.900 -0.529 0.000 0.984 170 G CA 0.491 44.724 45.100 -1.445 0.000 0.633 170 G HN 0.765 nan 8.290 nan 0.000 0.525 171 T N 0.357 114.728 114.554 -0.306 0.000 2.904 171 T HA 0.624 4.974 4.350 0.000 0.000 0.290 171 T C -2.226 172.397 174.700 -0.129 0.000 1.018 171 T CA -1.367 60.636 62.100 -0.161 0.000 1.075 171 T CB 2.378 71.176 68.868 -0.117 0.000 0.986 171 T HN 0.184 nan 8.240 nan 0.000 0.523 172 P HA 0.222 nan 4.420 nan 0.000 0.271 172 P C -0.425 176.822 177.300 -0.088 0.000 1.216 172 P CA -0.418 62.651 63.100 -0.053 0.000 0.771 172 P CB 0.743 32.434 31.700 -0.015 0.000 0.864 173 R N 2.005 122.430 120.500 -0.126 0.000 2.598 173 R HA 0.259 4.599 4.340 0.000 0.000 0.279 173 R C 0.090 176.308 176.300 -0.137 0.000 0.984 173 R CA -0.672 55.313 56.100 -0.192 0.000 0.999 173 R CB 0.913 30.970 30.300 -0.405 0.000 1.114 173 R HN 0.449 nan 8.270 nan 0.000 0.493 174 E N 0.559 120.676 120.200 -0.139 0.000 2.354 174 E HA 0.076 4.426 4.350 0.000 0.000 0.269 174 E C 0.809 177.327 176.600 -0.137 0.000 1.036 174 E CA -0.018 56.309 56.400 -0.121 0.000 0.876 174 E CB 1.116 30.737 29.700 -0.132 0.000 1.009 174 E HN 0.872 nan 8.360 nan 0.000 0.416 175 G N 1.640 110.361 108.800 -0.132 0.000 2.509 175 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 175 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 175 G C 1.385 176.082 174.900 -0.338 0.000 1.124 175 G CA 1.069 46.101 45.100 -0.113 0.000 0.776 175 G HN 0.624 nan 8.290 nan 0.000 0.547 176 T N -2.004 112.209 114.554 -0.567 0.000 3.160 176 T HA 0.137 4.487 4.350 0.000 0.000 0.257 176 T C 1.495 176.179 174.700 -0.027 0.000 1.147 176 T CA 0.107 61.865 62.100 -0.571 0.000 1.064 176 T CB 0.005 68.581 68.868 -0.486 0.000 0.949 176 T HN 0.292 nan 8.240 nan 0.000 0.526 177 R N 1.856 122.349 120.500 -0.012 0.000 2.816 177 R HA 0.276 4.616 4.340 0.000 0.000 0.382 177 R C -0.397 175.976 176.300 0.122 0.000 1.140 177 R CA -0.218 55.919 56.100 0.063 0.000 1.050 177 R CB 0.696 30.989 30.300 -0.012 0.000 1.396 177 R HN 0.523 nan 8.270 nan 0.000 0.583 178 T N -2.153 112.545 114.554 0.240 0.000 2.900 178 T HA 0.533 4.883 4.350 0.000 0.000 0.295 178 T C -0.526 174.393 174.700 0.365 0.000 1.044 178 T CA -0.936 61.376 62.100 0.354 0.000 0.995 178 T CB 2.753 71.845 68.868 0.373 0.000 1.072 178 T HN -0.045 nan 8.240 nan 0.000 0.473 179 K N 0.882 121.424 120.400 0.236 0.000 2.427 179 K HA 0.425 4.745 4.320 0.000 0.000 0.252 179 K C 1.085 177.491 176.600 -0.324 0.000 0.931 179 K CA -1.099 55.200 56.287 0.020 0.000 0.793 179 K CB 2.653 35.170 32.500 0.028 0.000 1.211 179 K HN 0.692 nan 8.250 nan 0.000 0.426 180 R N 1.216 121.300 120.500 -0.694 0.000 2.153 180 R HA -0.233 4.107 4.340 0.000 0.000 0.252 180 R C 0.995 177.005 176.300 -0.482 0.000 1.158 180 R CA 1.884 57.411 56.100 -0.955 0.000 0.975 180 R CB -0.055 29.781 30.300 -0.774 0.000 0.871 180 R HN 0.614 nan 8.270 nan 0.000 0.450 181 H N 0.032 119.052 119.070 -0.084 0.000 2.551 181 H HA 0.115 4.671 4.556 0.000 0.000 0.266 181 H C 0.264 175.543 175.328 -0.081 0.000 0.964 181 H CA 0.213 56.275 56.048 0.023 0.000 1.180 181 H CB 0.039 29.783 29.762 -0.030 0.000 1.408 181 H HN 0.398 nan 8.280 nan 0.000 0.563 182 Q N 1.145 120.836 119.800 -0.183 0.000 2.392 182 Q HA 0.023 4.363 4.340 0.000 0.000 0.262 182 Q C 1.387 176.846 176.000 -0.902 0.000 1.003 182 Q CA -0.028 55.453 55.803 -0.536 0.000 0.888 182 Q CB 1.586 29.847 28.738 -0.796 0.000 1.260 182 Q HN 0.165 nan 8.270 nan 0.000 0.435 183 K N 1.531 121.393 120.400 -0.897 0.000 2.103 183 K HA -0.185 4.135 4.320 0.000 0.000 0.207 183 K C 1.464 177.708 176.600 -0.593 0.000 1.048 183 K CA 1.527 57.316 56.287 -0.829 0.000 0.930 183 K CB -0.068 32.126 32.500 -0.511 0.000 0.716 183 K HN 0.657 nan 8.250 nan 0.000 0.444 184 F N 0.289 120.031 119.950 -0.347 0.000 2.699 184 F HA 0.051 4.578 4.527 0.000 0.000 0.298 184 F C 1.591 177.283 175.800 -0.180 0.000 1.154 184 F CA 0.886 58.736 58.000 -0.249 0.000 1.457 184 F CB -1.508 37.414 39.000 -0.130 0.000 1.106 184 F HN -0.077 nan 8.300 nan 0.000 0.585 185 T N -3.395 111.309 114.554 0.251 0.000 3.069 185 T HA 0.185 4.535 4.350 0.000 0.000 0.252 185 T C 0.208 175.192 174.700 0.475 0.000 1.053 185 T CA -0.136 62.218 62.100 0.424 0.000 0.964 185 T CB -1.054 68.027 68.868 0.355 0.000 1.005 185 T HN 0.472 nan 8.240 nan 0.000 0.532 186 H N 0.101 119.163 119.070 -0.014 0.000 2.517 186 H HA 0.537 5.093 4.556 0.000 0.000 0.317 186 H C -1.303 174.079 175.328 0.089 0.000 1.080 186 H CA -0.985 55.109 56.048 0.077 0.000 1.301 186 H CB 0.707 30.401 29.762 -0.115 0.000 1.425 186 H HN 0.154 nan 8.280 nan 0.000 0.471 187 F N 2.091 122.369 119.950 0.547 0.000 2.565 187 F HA 0.247 4.774 4.527 0.000 0.000 0.313 187 F C -0.713 175.207 175.800 0.201 0.000 1.091 187 F CA -1.012 57.225 58.000 0.395 0.000 0.915 187 F CB 1.874 41.094 39.000 0.368 0.000 1.208 187 F HN 0.314 nan 8.300 nan 0.000 0.453 188 L N 5.809 127.079 121.223 0.078 0.000 2.294 188 L HA 0.633 4.973 4.340 0.000 0.000 0.283 188 L C -2.664 174.241 176.870 0.058 0.000 1.015 188 L CA -2.252 52.480 54.840 -0.181 0.000 0.831 188 L CB 1.134 42.823 42.059 -0.618 0.000 1.217 188 L HN 0.191 nan 8.230 nan 0.000 0.420 189 P HA 0.183 nan 4.420 nan 0.000 0.265 189 P C -0.928 176.322 177.300 -0.083 0.000 1.222 189 P CA 0.228 63.279 63.100 -0.081 0.000 0.767 189 P CB 0.364 31.923 31.700 -0.236 0.000 0.801 190 R N 4.881 125.357 120.500 -0.041 0.000 2.720 190 R HA 0.536 4.876 4.340 0.000 0.000 0.272 190 R C -2.208 174.043 176.300 -0.081 0.000 0.991 190 R CA -2.158 53.911 56.100 -0.052 0.000 1.010 190 R CB 1.246 31.546 30.300 0.001 0.000 1.141 190 R HN 0.356 nan 8.270 nan 0.000 0.494 191 P HA 0.153 nan 4.420 nan 0.000 0.278 191 P C -0.891 176.399 177.300 -0.018 0.000 1.258 191 P CA -0.330 62.736 63.100 -0.056 0.000 0.811 191 P CB 1.126 32.798 31.700 -0.048 0.000 1.063 192 V N 1.766 121.700 119.914 0.033 0.000 2.417 192 V HA 0.188 4.308 4.120 0.000 0.000 0.291 192 V C 0.257 176.456 176.094 0.174 0.000 1.024 192 V CA -0.401 62.003 62.300 0.174 0.000 0.861 192 V CB 1.308 33.196 31.823 0.109 0.000 0.985 192 V HN 0.554 nan 8.190 nan 0.000 0.436 193 D N 6.566 127.138 120.400 0.286 0.000 2.317 193 D HA 0.247 4.887 4.640 0.000 0.000 0.252 193 D C -1.656 174.557 176.300 -0.144 0.000 1.174 193 D CA -1.826 52.150 54.000 -0.041 0.000 0.866 193 D CB 2.294 42.964 40.800 -0.217 0.000 1.127 193 D HN 0.201 nan 8.370 nan 0.000 0.467 194 P HA -0.077 nan 4.420 nan 0.000 0.217 194 P C 0.618 177.860 177.300 -0.095 0.000 1.150 194 P CA 0.824 63.882 63.100 -0.069 0.000 0.832 194 P CB 0.390 32.063 31.700 -0.045 0.000 0.787 195 D N -0.753 119.578 120.400 -0.116 0.000 2.312 195 D HA -0.071 4.569 4.640 0.000 0.000 0.211 195 D C 1.515 177.723 176.300 -0.155 0.000 0.964 195 D CA 0.833 54.767 54.000 -0.110 0.000 0.877 195 D CB -0.069 40.675 40.800 -0.095 0.000 0.924 195 D HN 0.204 nan 8.370 nan 0.000 0.515 196 K N 0.416 120.651 120.400 -0.276 0.000 2.400 196 K HA 0.102 4.422 4.320 0.000 0.000 0.194 196 K C 0.430 176.890 176.600 -0.235 0.000 1.033 196 K CA 0.104 56.187 56.287 -0.340 0.000 1.021 196 K CB 1.039 33.099 32.500 -0.734 0.000 0.808 196 K HN 0.001 nan 8.250 nan 0.000 0.505 197 V N 3.930 123.738 119.914 -0.178 0.000 2.259 197 V HA 0.111 4.231 4.120 0.000 0.000 0.267 197 V C -1.797 174.271 176.094 -0.043 0.000 1.051 197 V CA -1.193 61.054 62.300 -0.088 0.000 0.830 197 V CB 1.203 32.994 31.823 -0.054 0.000 1.080 197 V HN -0.027 nan 8.190 nan 0.000 0.467 198 P HA -0.104 nan 4.420 nan 0.000 0.216 198 P C 1.455 178.804 177.300 0.082 0.000 1.153 198 P CA 0.934 64.055 63.100 0.035 0.000 0.848 198 P CB 0.328 32.042 31.700 0.022 0.000 0.787 199 E N -0.362 119.835 120.200 -0.004 0.000 2.265 199 E HA -0.156 4.194 4.350 0.000 0.000 0.196 199 E C 1.899 178.449 176.600 -0.083 0.000 0.996 199 E CA 0.519 56.873 56.400 -0.078 0.000 0.832 199 E CB -1.016 28.624 29.700 -0.100 0.000 0.756 199 E HN 0.180 nan 8.360 nan 0.000 0.491 200 L N 1.707 122.922 121.223 -0.013 0.000 2.256 200 L HA -0.237 4.103 4.340 0.000 0.000 0.218 200 L C 1.058 177.950 176.870 0.037 0.000 1.089 200 L CA 1.446 56.288 54.840 0.004 0.000 0.777 200 L CB -1.051 41.016 42.059 0.014 0.000 0.890 200 L HN 0.202 nan 8.230 nan 0.000 0.439 201 Y N 0.824 121.111 120.300 -0.021 0.000 2.674 201 Y HA 0.363 4.913 4.550 0.000 0.000 0.354 201 Y C 0.963 176.865 175.900 0.003 0.000 1.089 201 Y CA 0.061 58.153 58.100 -0.012 0.000 1.444 201 Y CB -0.217 38.233 38.460 -0.017 0.000 1.187 201 Y HN 0.347 nan 8.280 nan 0.000 0.523 202 K N 2.121 122.490 120.400 -0.051 0.000 2.524 202 K HA -0.015 4.305 4.320 0.000 0.000 0.181 202 K C -0.368 176.277 176.600 0.076 0.000 1.665 202 K CA 0.364 56.628 56.287 -0.037 0.000 1.037 202 K CB -0.269 32.205 32.500 -0.043 0.000 1.476 202 K HN 0.622 nan 8.250 nan 0.000 0.583 203 D N 1.264 121.702 120.400 0.062 0.000 2.349 203 D HA 0.110 4.750 4.640 0.000 0.000 0.214 203 D C 0.539 176.883 176.300 0.072 0.000 1.063 203 D CA -0.191 53.839 54.000 0.050 0.000 0.847 203 D CB 0.415 41.206 40.800 -0.015 0.000 0.933 203 D HN 0.255 nan 8.370 nan 0.000 0.513 204 I N 1.162 121.796 120.570 0.106 0.000 2.440 204 I HA 0.079 4.249 4.170 0.000 0.000 0.294 204 I C 1.468 177.639 176.117 0.089 0.000 0.995 204 I CA -0.789 60.575 61.300 0.107 0.000 1.306 204 I CB 1.965 40.059 38.000 0.157 0.000 1.407 204 I HN -0.245 nan 8.210 nan 0.000 0.501 205 L N 4.069 125.333 121.223 0.068 0.000 2.784 205 L HA -0.053 4.287 4.340 0.000 0.000 0.247 205 L C 1.097 177.995 176.870 0.048 0.000 1.162 205 L CA 0.294 55.165 54.840 0.052 0.000 0.881 205 L CB -1.232 40.850 42.059 0.038 0.000 1.032 205 L HN 0.904 nan 8.230 nan 0.000 0.446 206 S N 0.000 115.737 115.700 0.062 0.000 2.498 206 S HA 0.000 4.470 4.470 0.000 0.000 0.327 206 S CA 0.000 58.233 58.200 0.054 0.000 1.107 206 S CB 0.000 63.220 63.200 0.033 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517