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 2g8h_1_A DATA FIRST_RESID 61 DATA SEQUENCE EEIIWESLSV DVGSQGNPGI VEYKGVDTKT GEVLFEREPI PIGTNNMGEF DATA SEQUENCE LAIVHGLRYL KERNSRKPIY SDSQTAIKWV KDKKAKSTLV RNEETALIWK DATA SEQUENCE LVDEAEEWLN THTYETPILK WQTDKWGEIK ANYGRK 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 61 E HA 0.000 nan 4.350 nan 0.000 0.291 61 E C 0.000 176.710 176.600 0.184 0.000 1.382 61 E CA 0.000 56.478 56.400 0.130 0.000 0.976 61 E CB 0.000 29.793 29.700 0.154 0.000 0.812 62 E N 3.539 123.780 120.200 0.068 0.000 2.232 62 E HA 0.458 4.832 4.350 0.041 0.000 0.265 62 E C -0.196 176.195 176.600 -0.348 0.000 1.001 62 E CA -0.982 55.364 56.400 -0.090 0.000 0.870 62 E CB 1.320 30.986 29.700 -0.056 0.000 1.175 62 E HN 0.584 nan 8.360 nan 0.000 0.407 63 I N 1.334 121.415 120.570 -0.815 0.000 2.556 63 I HA 0.039 4.234 4.170 0.041 0.000 0.284 63 I C 0.403 176.085 176.117 -0.726 0.000 1.114 63 I CA -0.123 60.449 61.300 -1.214 0.000 1.418 63 I CB 0.209 37.093 38.000 -1.861 0.000 1.394 63 I HN 0.322 nan 8.210 nan 0.000 0.552 64 I N 6.549 126.926 120.570 -0.322 0.000 2.256 64 I HA 0.023 4.217 4.170 0.041 0.000 0.294 64 I C 0.290 176.367 176.117 -0.066 0.000 1.127 64 I CA -0.078 61.175 61.300 -0.078 0.000 1.247 64 I CB 0.186 38.221 38.000 0.058 0.000 1.460 64 I HN 0.739 nan 8.210 nan 0.000 0.511 65 W N 2.807 124.144 121.300 0.062 0.000 2.364 65 W HA -0.151 4.534 4.660 0.042 0.000 0.281 65 W C 1.473 178.035 176.519 0.071 0.000 1.219 65 W CA 0.237 57.613 57.345 0.052 0.000 1.220 65 W CB 0.023 29.484 29.460 0.001 0.000 1.127 65 W HN 0.446 nan 8.180 nan 0.000 0.556 66 E N 1.647 121.994 120.200 0.245 0.000 1.852 66 E HA 0.148 4.522 4.350 0.041 0.000 0.276 66 E C -0.199 176.481 176.600 0.134 0.000 1.163 66 E CA -0.105 56.396 56.400 0.168 0.000 1.117 66 E CB -0.347 29.429 29.700 0.127 0.000 1.124 66 E HN 0.029 nan 8.360 nan 0.000 0.458 67 S N 2.258 118.049 115.700 0.151 0.000 2.672 67 S HA 0.484 4.978 4.470 0.041 0.000 0.271 67 S C -1.357 173.314 174.600 0.118 0.000 1.171 67 S CA -1.125 57.151 58.200 0.126 0.000 0.817 67 S CB 1.154 64.449 63.200 0.159 0.000 1.150 67 S HN 0.225 nan 8.310 nan 0.000 0.478 68 L N 1.277 122.556 121.223 0.092 0.000 2.341 68 L HA 0.820 5.184 4.340 0.041 0.000 0.278 68 L C -0.837 176.059 176.870 0.042 0.000 1.005 68 L CA 0.065 54.931 54.840 0.043 0.000 0.818 68 L CB 1.821 43.911 42.059 0.052 0.000 1.259 68 L HN 0.813 nan 8.230 nan 0.000 0.418 69 S N 3.921 119.592 115.700 -0.048 0.000 2.472 69 S HA 0.827 5.321 4.470 0.041 0.000 0.303 69 S C -0.709 173.791 174.600 -0.167 0.000 1.099 69 S CA -0.521 57.627 58.200 -0.088 0.000 1.077 69 S CB 1.613 64.664 63.200 -0.248 0.000 1.031 69 S HN 0.679 nan 8.310 nan 0.000 0.487 70 V N 0.229 120.076 119.914 -0.112 0.000 3.001 70 V HA 0.958 5.103 4.120 0.041 0.000 0.314 70 V C -1.182 174.870 176.094 -0.071 0.000 1.099 70 V CA -0.786 61.446 62.300 -0.115 0.000 0.989 70 V CB 2.173 33.968 31.823 -0.047 0.000 1.040 70 V HN 0.750 nan 8.190 nan 0.000 0.434 71 D N 0.152 120.549 120.400 -0.006 0.000 2.648 71 D HA 0.535 5.200 4.640 0.041 0.000 0.244 71 D C -1.556 174.856 176.300 0.187 0.000 1.244 71 D CA -0.181 53.852 54.000 0.056 0.000 0.772 71 D CB 2.486 43.301 40.800 0.025 0.000 1.379 71 D HN 0.742 nan 8.370 nan 0.000 0.428 72 V N 0.644 120.632 119.914 0.124 0.000 2.973 72 V HA 0.974 5.119 4.120 0.041 0.000 0.314 72 V C 0.060 176.102 176.094 -0.086 0.000 1.066 72 V CA 0.308 62.647 62.300 0.065 0.000 1.021 72 V CB 1.507 33.340 31.823 0.016 0.000 1.076 72 V HN 0.670 nan 8.190 nan 0.000 0.462 73 G N 2.397 110.914 108.800 -0.471 0.000 2.701 73 G HA2 0.667 4.652 3.960 0.041 0.000 0.300 73 G HA3 0.667 4.652 3.960 0.041 0.000 0.300 73 G C -0.992 173.647 174.900 -0.435 0.000 1.410 73 G CA 0.168 44.817 45.100 -0.752 0.000 1.014 73 G HN 1.354 nan 8.290 nan 0.000 0.509 74 S N 0.400 115.956 115.700 -0.240 0.000 2.638 74 S HA 0.687 5.182 4.470 0.041 0.000 0.274 74 S C -1.116 173.426 174.600 -0.095 0.000 1.157 74 S CA -0.779 57.330 58.200 -0.151 0.000 0.826 74 S CB 2.269 65.411 63.200 -0.097 0.000 1.139 74 S HN 0.744 nan 8.310 nan 0.000 0.474 75 Q N 0.833 120.591 119.800 -0.070 0.000 2.464 75 Q HA 0.533 4.898 4.340 0.041 0.000 0.256 75 Q C -0.061 175.920 176.000 -0.031 0.000 1.020 75 Q CA 0.229 56.007 55.803 -0.043 0.000 0.716 75 Q CB 0.449 29.164 28.738 -0.037 0.000 1.230 75 Q HN 1.784 nan 8.270 nan 0.000 0.494 76 G N 2.770 111.555 108.800 -0.025 0.000 2.690 76 G HA2 -0.207 3.778 3.960 0.041 0.000 0.686 76 G HA3 -0.207 3.778 3.960 0.041 0.000 0.686 76 G C -1.175 173.714 174.900 -0.019 0.000 1.277 76 G CA -0.513 44.577 45.100 -0.017 0.000 0.799 76 G HN 0.659 nan 8.290 nan 0.000 0.613 77 N N 0.935 119.628 118.700 -0.012 0.000 2.599 77 N HA 0.552 5.317 4.740 0.041 0.000 0.283 77 N C -1.758 173.752 175.510 -0.001 0.000 1.160 77 N CA -0.795 52.249 53.050 -0.011 0.000 0.869 77 N CB 1.583 40.061 38.487 -0.014 0.000 1.448 77 N HN 0.696 nan 8.380 nan 0.000 0.535 78 P HA 0.552 nan 4.420 nan 0.000 0.272 78 P C 0.097 177.394 177.300 -0.005 0.000 1.223 78 P CA -0.115 62.984 63.100 -0.002 0.000 0.784 78 P CB 1.276 32.981 31.700 0.008 0.000 0.923 79 G N 0.217 109.009 108.800 -0.013 0.000 2.450 79 G HA2 0.325 4.309 3.960 0.041 0.000 0.273 79 G HA3 0.325 4.309 3.960 0.041 0.000 0.273 79 G C -1.126 173.759 174.900 -0.024 0.000 1.221 79 G CA -0.917 44.173 45.100 -0.016 0.000 0.900 79 G HN 0.495 nan 8.290 nan 0.000 0.483 80 I N 1.221 121.771 120.570 -0.032 0.000 2.517 80 I HA 0.338 4.532 4.170 0.041 0.000 0.285 80 I C -0.183 175.894 176.117 -0.067 0.000 1.106 80 I CA -0.137 61.137 61.300 -0.043 0.000 1.402 80 I CB 0.959 38.933 38.000 -0.044 0.000 1.399 80 I HN 0.024 nan 8.210 nan 0.000 0.535 81 V N 6.941 126.818 119.914 -0.062 0.000 2.555 81 V HA 0.456 4.601 4.120 0.041 0.000 0.302 81 V C -0.088 175.949 176.094 -0.096 0.000 1.038 81 V CA -0.462 61.793 62.300 -0.075 0.000 0.887 81 V CB 1.867 33.676 31.823 -0.023 0.000 0.991 81 V HN 0.904 nan 8.190 nan 0.000 0.434 82 E N 4.288 124.386 120.200 -0.169 0.000 2.458 82 E HA 0.806 5.181 4.350 0.041 0.000 0.278 82 E C -1.814 174.688 176.600 -0.164 0.000 1.004 82 E CA -0.894 55.372 56.400 -0.223 0.000 0.823 82 E CB 2.830 32.370 29.700 -0.267 0.000 1.396 82 E HN 0.638 nan 8.360 nan 0.000 0.463 83 Y N -1.386 118.886 120.300 -0.047 0.000 2.677 83 Y HA 0.654 5.230 4.550 0.043 0.000 0.334 83 Y C -1.752 174.227 175.900 0.130 0.000 1.196 83 Y CA -1.148 56.995 58.100 0.071 0.000 1.059 83 Y CB 1.201 39.683 38.460 0.037 0.000 1.315 83 Y HN 0.908 nan 8.280 nan 0.000 0.455 84 K N 0.739 121.344 120.400 0.341 0.000 2.555 84 K HA 0.876 5.220 4.320 0.041 0.000 0.279 84 K C -1.347 174.997 176.600 -0.427 0.000 0.986 84 K CA -1.005 55.231 56.287 -0.085 0.000 0.880 84 K CB 2.318 34.705 32.500 -0.187 0.000 1.474 84 K HN 1.296 nan 8.250 nan 0.000 0.433 85 G N 0.630 108.709 108.800 -1.202 0.000 2.566 85 G HA2 0.614 4.598 3.960 0.041 0.000 0.311 85 G HA3 0.614 4.598 3.960 0.041 0.000 0.311 85 G C -0.987 173.401 174.900 -0.852 0.000 1.322 85 G CA -0.674 43.684 45.100 -1.238 0.000 0.969 85 G HN 0.793 nan 8.290 nan 0.000 0.490 86 V N -0.415 119.201 119.914 -0.497 0.000 3.040 86 V HA 0.745 4.890 4.120 0.041 0.000 0.312 86 V C -0.777 175.192 176.094 -0.208 0.000 1.115 86 V CA -1.294 60.803 62.300 -0.339 0.000 0.998 86 V CB 2.045 33.699 31.823 -0.281 0.000 1.042 86 V HN 0.678 nan 8.190 nan 0.000 0.433 87 D N 1.734 122.056 120.400 -0.130 0.000 2.371 87 D HA 0.295 4.959 4.640 0.041 0.000 0.256 87 D C 1.257 177.551 176.300 -0.011 0.000 1.193 87 D CA 0.679 54.657 54.000 -0.036 0.000 0.881 87 D CB 1.584 42.382 40.800 -0.004 0.000 1.143 87 D HN 0.741 nan 8.370 nan 0.000 0.473 88 T N 3.313 117.893 114.554 0.042 0.000 2.803 88 T HA -0.184 4.190 4.350 0.041 0.000 0.269 88 T C 1.666 176.530 174.700 0.274 0.000 1.052 88 T CA 1.013 63.161 62.100 0.080 0.000 1.136 88 T CB -0.043 68.888 68.868 0.104 0.000 0.864 88 T HN 0.433 nan 8.240 nan 0.000 0.467 89 K N 0.489 121.059 120.400 0.283 0.000 2.044 89 K HA -0.082 4.263 4.320 0.041 0.000 0.204 89 K C 2.549 179.177 176.600 0.046 0.000 1.049 89 K CA 1.606 58.039 56.287 0.242 0.000 0.945 89 K CB -0.019 32.576 32.500 0.157 0.000 0.724 89 K HN 0.476 nan 8.250 nan 0.000 0.440 90 T N -4.364 110.204 114.554 0.023 0.000 3.034 90 T HA 0.217 4.591 4.350 0.041 0.000 0.248 90 T C 1.361 176.037 174.700 -0.039 0.000 1.040 90 T CA 0.707 62.793 62.100 -0.024 0.000 1.107 90 T CB 0.610 69.463 68.868 -0.024 0.000 0.932 90 T HN 0.365 nan 8.240 nan 0.000 0.474 91 G N 1.569 110.341 108.800 -0.047 0.000 2.175 91 G HA2 -0.254 3.731 3.960 0.041 0.000 0.244 91 G HA3 -0.254 3.731 3.960 0.041 0.000 0.244 91 G C -0.127 174.707 174.900 -0.110 0.000 0.982 91 G CA 0.204 45.251 45.100 -0.089 0.000 0.641 91 G HN 0.954 nan 8.290 nan 0.000 0.527 92 E N 0.899 121.048 120.200 -0.085 0.000 2.480 92 E HA 0.315 4.690 4.350 0.041 0.000 0.258 92 E C 0.465 176.984 176.600 -0.136 0.000 0.984 92 E CA -0.302 56.046 56.400 -0.088 0.000 0.930 92 E CB 0.571 30.241 29.700 -0.050 0.000 0.936 92 E HN 0.211 nan 8.360 nan 0.000 0.466 93 V N 7.248 127.071 119.914 -0.151 0.000 2.415 93 V HA -0.041 4.104 4.120 0.041 0.000 0.267 93 V C 1.175 177.151 176.094 -0.196 0.000 1.042 93 V CA -0.343 61.827 62.300 -0.217 0.000 1.000 93 V CB 0.760 32.465 31.823 -0.196 0.000 1.015 93 V HN 0.761 nan 8.190 nan 0.000 0.478 94 L N 5.464 126.501 121.223 -0.310 0.000 2.209 94 L HA 0.292 4.656 4.340 0.041 0.000 0.207 94 L C 0.403 177.211 176.870 -0.103 0.000 1.094 94 L CA 1.457 56.161 54.840 -0.227 0.000 0.790 94 L CB -0.887 40.918 42.059 -0.424 0.000 0.932 94 L HN 0.768 nan 8.230 nan 0.000 0.447 95 F N -2.041 117.757 119.950 -0.254 0.000 2.703 95 F HA 0.688 5.237 4.527 0.037 0.000 0.308 95 F C -0.791 174.870 175.800 -0.232 0.000 1.126 95 F CA -1.524 56.348 58.000 -0.213 0.000 0.959 95 F CB 1.347 40.190 39.000 -0.262 0.000 1.297 95 F HN -0.107 nan 8.300 nan 0.000 0.441 96 E N 1.979 122.198 120.200 0.032 0.000 2.291 96 E HA 0.458 4.832 4.350 0.041 0.000 0.276 96 E C -1.537 174.967 176.600 -0.160 0.000 0.896 96 E CA -0.977 55.369 56.400 -0.089 0.000 0.774 96 E CB 1.828 31.476 29.700 -0.087 0.000 1.227 96 E HN 0.796 nan 8.360 nan 0.000 0.413 97 R N 2.651 122.883 120.500 -0.446 0.000 2.490 97 R HA 0.134 4.498 4.340 0.041 0.000 0.280 97 R C -0.466 175.672 176.300 -0.269 0.000 1.077 97 R CA -0.149 55.649 56.100 -0.504 0.000 1.065 97 R CB 0.837 30.431 30.300 -1.176 0.000 1.003 97 R HN 0.564 nan 8.270 nan 0.000 0.470 98 E N 5.105 125.211 120.200 -0.157 0.000 2.366 98 E HA 0.119 4.494 4.350 0.041 0.000 0.266 98 E C -1.964 174.578 176.600 -0.097 0.000 1.015 98 E CA -1.829 54.516 56.400 -0.091 0.000 0.906 98 E CB 0.494 30.165 29.700 -0.048 0.000 0.979 98 E HN 0.454 nan 8.360 nan 0.000 0.443 99 P HA -0.107 nan 4.420 nan 0.000 0.261 99 P C -0.866 176.404 177.300 -0.050 0.000 1.165 99 P CA 0.906 63.961 63.100 -0.076 0.000 0.759 99 P CB 0.222 31.888 31.700 -0.058 0.000 0.772 100 I N 6.645 127.189 120.570 -0.045 0.000 2.321 100 I HA 0.187 4.381 4.170 0.041 0.000 0.291 100 I C -1.346 174.762 176.117 -0.015 0.000 0.998 100 I CA -2.364 58.926 61.300 -0.017 0.000 1.227 100 I CB 1.771 39.772 38.000 0.001 0.000 1.368 100 I HN 0.276 nan 8.210 nan 0.000 0.466 101 P HA -0.183 nan 4.420 nan 0.000 0.217 101 P C 0.004 177.303 177.300 -0.001 0.000 1.158 101 P CA 1.469 64.568 63.100 -0.001 0.000 0.887 101 P CB 0.247 31.953 31.700 0.009 0.000 0.792 102 I N -2.530 118.043 120.570 0.006 0.000 2.607 102 I HA 0.704 4.898 4.170 0.041 0.000 0.290 102 I C -0.463 175.649 176.117 -0.007 0.000 1.129 102 I CA -0.489 60.813 61.300 0.005 0.000 1.042 102 I CB 1.742 39.755 38.000 0.022 0.000 1.242 102 I HN 0.043 nan 8.210 nan 0.000 0.421 103 G N 3.561 112.348 108.800 -0.022 0.000 2.451 103 G HA2 0.542 4.526 3.960 0.041 0.000 0.292 103 G HA3 0.542 4.526 3.960 0.041 0.000 0.292 103 G C -1.139 173.735 174.900 -0.043 0.000 1.427 103 G CA -0.075 44.993 45.100 -0.053 0.000 0.792 103 G HN 0.751 nan 8.290 nan 0.000 0.498 104 T N -1.608 112.914 114.554 -0.054 0.000 2.936 104 T HA 0.424 4.798 4.350 0.041 0.000 0.282 104 T C 1.575 176.265 174.700 -0.015 0.000 1.003 104 T CA 0.154 62.239 62.100 -0.025 0.000 1.005 104 T CB 1.606 70.469 68.868 -0.009 0.000 1.097 104 T HN 0.720 nan 8.240 nan 0.000 0.532 105 N N 2.145 120.833 118.700 -0.020 0.000 2.084 105 N HA -0.188 4.577 4.740 0.041 0.000 0.190 105 N C 1.143 176.632 175.510 -0.034 0.000 1.030 105 N CA 1.457 54.489 53.050 -0.029 0.000 0.849 105 N CB -1.110 37.354 38.487 -0.038 0.000 1.012 105 N HN 0.601 nan 8.380 nan 0.000 0.423 106 N N 0.666 119.329 118.700 -0.061 0.000 2.223 106 N HA -0.026 4.739 4.740 0.041 0.000 0.185 106 N C 1.821 177.351 175.510 0.033 0.000 1.016 106 N CA 0.891 53.845 53.050 -0.160 0.000 0.863 106 N CB -0.259 38.008 38.487 -0.365 0.000 0.983 106 N HN 0.412 nan 8.380 nan 0.000 0.429 107 M N 0.015 119.705 119.600 0.150 0.000 2.132 107 M HA -0.031 4.474 4.480 0.041 0.000 0.263 107 M C 2.277 178.697 176.300 0.199 0.000 1.065 107 M CA 1.567 57.000 55.300 0.221 0.000 1.122 107 M CB -0.537 32.062 32.600 -0.002 0.000 1.365 107 M HN 0.147 nan 8.290 nan 0.000 0.411 108 G N 0.050 108.911 108.800 0.102 0.000 2.418 108 G HA2 -0.181 3.803 3.960 0.041 0.000 0.217 108 G HA3 -0.181 3.803 3.960 0.041 0.000 0.217 108 G C 1.416 176.330 174.900 0.023 0.000 1.158 108 G CA 0.604 45.765 45.100 0.102 0.000 0.771 108 G HN 0.370 nan 8.290 nan 0.000 0.545 109 E N 0.045 120.256 120.200 0.018 0.000 2.110 109 E HA -0.127 4.247 4.350 0.041 0.000 0.193 109 E C 2.087 178.681 176.600 -0.010 0.000 0.988 109 E CA 0.686 57.073 56.400 -0.022 0.000 0.804 109 E CB -0.347 29.324 29.700 -0.048 0.000 0.745 109 E HN 0.505 nan 8.360 nan 0.000 0.458 110 F N 1.574 121.492 119.950 -0.052 0.000 2.113 110 F HA -0.125 4.427 4.527 0.043 0.000 0.297 110 F C 2.176 177.936 175.800 -0.067 0.000 1.103 110 F CA 1.108 59.129 58.000 0.035 0.000 1.248 110 F CB -0.334 38.842 39.000 0.293 0.000 0.999 110 F HN -0.112 nan 8.300 nan 0.000 0.475 111 L N 0.076 121.196 121.223 -0.172 0.000 2.131 111 L HA -0.193 4.171 4.340 0.041 0.000 0.210 111 L C 2.786 179.193 176.870 -0.772 0.000 1.092 111 L CA 1.065 55.658 54.840 -0.412 0.000 0.759 111 L CB -1.236 40.742 42.059 -0.134 0.000 0.903 111 L HN 0.289 nan 8.230 nan 0.000 0.435 112 A N 0.414 122.711 122.820 -0.871 0.000 1.902 112 A HA -0.169 4.176 4.320 0.041 0.000 0.217 112 A C 2.211 179.589 177.584 -0.343 0.000 1.181 112 A CA 1.494 53.043 52.037 -0.813 0.000 0.623 112 A CB -0.562 18.191 19.000 -0.411 0.000 0.818 112 A HN 0.349 nan 8.150 nan 0.000 0.443 113 I N -0.439 119.949 120.570 -0.302 0.000 2.202 113 I HA -0.190 4.005 4.170 0.041 0.000 0.242 113 I C 2.316 178.242 176.117 -0.319 0.000 1.091 113 I CA 1.091 62.258 61.300 -0.222 0.000 1.368 113 I CB -0.388 37.510 38.000 -0.170 0.000 1.058 113 I HN 0.140 nan 8.210 nan 0.000 0.410 114 V N 0.393 120.015 119.914 -0.486 0.000 2.392 114 V HA -0.350 3.795 4.120 0.041 0.000 0.249 114 V C 2.443 178.178 176.094 -0.598 0.000 1.059 114 V CA 2.339 64.305 62.300 -0.556 0.000 1.051 114 V CB -1.062 30.383 31.823 -0.629 0.000 0.658 114 V HN 0.508 nan 8.190 nan 0.000 0.455 115 H N 0.207 118.918 119.070 -0.599 0.000 2.387 115 H HA -0.084 4.495 4.556 0.039 0.000 0.299 115 H C 2.267 177.199 175.328 -0.659 0.000 1.090 115 H CA 1.428 57.084 56.048 -0.653 0.000 1.332 115 H CB -0.198 29.220 29.762 -0.574 0.000 1.386 115 H HN 0.425 nan 8.280 nan 0.000 0.516 116 G N 0.377 109.078 108.800 -0.164 0.000 2.408 116 G HA2 -0.205 3.780 3.960 0.041 0.000 0.217 116 G HA3 -0.205 3.780 3.960 0.041 0.000 0.217 116 G C 1.487 176.347 174.900 -0.066 0.000 1.150 116 G CA 0.596 45.722 45.100 0.043 0.000 0.776 116 G HN 0.246 nan 8.290 nan 0.000 0.542 117 L N 1.645 122.707 121.223 -0.268 0.000 2.017 117 L HA -0.065 4.300 4.340 0.041 0.000 0.208 117 L C 3.108 179.771 176.870 -0.344 0.000 1.073 117 L CA 1.918 56.564 54.840 -0.325 0.000 0.745 117 L CB -0.738 41.008 42.059 -0.521 0.000 0.894 117 L HN 0.405 nan 8.230 nan 0.000 0.432 118 R N -1.715 118.338 120.500 -0.746 0.000 2.092 118 R HA -0.229 4.135 4.340 0.041 0.000 0.231 118 R C 2.351 178.498 176.300 -0.255 0.000 1.119 118 R CA 1.573 57.263 56.100 -0.683 0.000 0.970 118 R CB -1.475 28.097 30.300 -1.214 0.000 0.864 118 R HN 0.343 nan 8.270 nan 0.000 0.440 119 Y N 2.316 122.422 120.300 -0.324 0.000 2.128 119 Y HA -0.151 4.420 4.550 0.036 0.000 0.284 119 Y C 2.248 178.131 175.900 -0.028 0.000 1.154 119 Y CA 1.768 59.783 58.100 -0.140 0.000 1.149 119 Y CB -0.209 38.219 38.460 -0.054 0.000 0.976 119 Y HN -0.067 nan 8.280 nan 0.000 0.505 120 L N 0.231 121.543 121.223 0.148 0.000 2.056 120 L HA -0.213 4.151 4.340 0.041 0.000 0.207 120 L C 2.605 179.494 176.870 0.033 0.000 1.078 120 L CA 1.836 56.736 54.840 0.099 0.000 0.749 120 L CB -0.623 41.522 42.059 0.142 0.000 0.901 120 L HN 0.154 nan 8.230 nan 0.000 0.433 121 K N 0.816 121.256 120.400 0.066 0.000 2.097 121 K HA -0.223 4.122 4.320 0.041 0.000 0.206 121 K C 2.018 178.661 176.600 0.071 0.000 1.049 121 K CA 1.775 58.136 56.287 0.123 0.000 0.933 121 K CB 0.006 32.669 32.500 0.271 0.000 0.717 121 K HN 0.503 nan 8.250 nan 0.000 0.442 122 E N 0.072 120.277 120.200 0.009 0.000 2.204 122 E HA -0.203 4.172 4.350 0.041 0.000 0.195 122 E C 1.360 177.924 176.600 -0.060 0.000 0.990 122 E CA 0.927 57.314 56.400 -0.022 0.000 0.821 122 E CB -0.065 29.587 29.700 -0.079 0.000 0.750 122 E HN 0.255 nan 8.360 nan 0.000 0.477 123 R N 0.346 120.784 120.500 -0.103 0.000 2.359 123 R HA 0.168 4.533 4.340 0.041 0.000 0.231 123 R C -0.291 175.993 176.300 -0.026 0.000 0.913 123 R CA 0.379 56.423 56.100 -0.094 0.000 1.075 123 R CB -0.131 30.065 30.300 -0.174 0.000 1.087 123 R HN 0.222 nan 8.270 nan 0.000 0.515 124 N N 0.184 118.888 118.700 0.006 0.000 2.735 124 N HA -0.199 4.565 4.740 0.041 0.000 0.248 124 N C -0.727 174.805 175.510 0.038 0.000 1.083 124 N CA 0.723 53.792 53.050 0.032 0.000 0.703 124 N CB -0.728 37.774 38.487 0.025 0.000 1.005 124 N HN 0.085 nan 8.380 nan 0.000 0.550 125 S N -0.503 115.223 115.700 0.044 0.000 2.525 125 S HA 0.397 4.892 4.470 0.041 0.000 0.278 125 S C 0.982 175.626 174.600 0.073 0.000 1.234 125 S CA -0.617 57.618 58.200 0.059 0.000 1.058 125 S CB 1.069 64.313 63.200 0.073 0.000 0.983 125 S HN 0.279 nan 8.310 nan 0.000 0.495 126 R N 2.301 122.842 120.500 0.067 0.000 2.388 126 R HA 0.185 4.549 4.340 0.041 0.000 0.247 126 R C 0.076 176.414 176.300 0.062 0.000 0.931 126 R CA -0.079 56.062 56.100 0.068 0.000 1.082 126 R CB 0.239 30.574 30.300 0.058 0.000 1.135 126 R HN 0.510 nan 8.270 nan 0.000 0.525 127 K N 2.215 122.655 120.400 0.067 0.000 2.414 127 K HA 0.065 4.409 4.320 0.041 0.000 0.272 127 K C -2.137 174.484 176.600 0.036 0.000 0.993 127 K CA -1.150 55.171 56.287 0.058 0.000 0.964 127 K CB 0.290 32.838 32.500 0.080 0.000 0.925 127 K HN -0.056 nan 8.250 nan 0.000 0.487 128 P HA 0.237 nan 4.420 nan 0.000 0.278 128 P C -0.595 176.655 177.300 -0.085 0.000 1.266 128 P CA -0.264 62.795 63.100 -0.069 0.000 0.807 128 P CB 0.838 32.441 31.700 -0.161 0.000 1.094 129 I N 0.615 121.120 120.570 -0.108 0.000 2.433 129 I HA 0.314 4.509 4.170 0.041 0.000 0.292 129 I C -0.277 175.777 176.117 -0.104 0.000 1.001 129 I CA -0.911 60.353 61.300 -0.060 0.000 1.119 129 I CB 1.275 39.263 38.000 -0.020 0.000 1.289 129 I HN 0.284 nan 8.210 nan 0.000 0.438 130 Y N 3.893 124.227 120.300 0.057 0.000 2.342 130 Y HA 0.479 5.064 4.550 0.057 0.000 0.334 130 Y C 0.400 176.336 175.900 0.061 0.000 1.067 130 Y CA -0.069 58.104 58.100 0.122 0.000 1.128 130 Y CB 2.026 40.611 38.460 0.209 0.000 1.200 130 Y HN 0.482 nan 8.280 nan 0.000 0.464 131 S N 1.101 116.975 115.700 0.290 0.000 2.546 131 S HA 0.239 4.733 4.470 0.041 0.000 0.274 131 S C -0.571 174.152 174.600 0.205 0.000 1.121 131 S CA -0.868 57.424 58.200 0.153 0.000 0.887 131 S CB 0.949 64.194 63.200 0.075 0.000 1.094 131 S HN 0.761 nan 8.310 nan 0.000 0.474 132 D N 1.428 121.911 120.400 0.138 0.000 2.363 132 D HA 0.173 4.838 4.640 0.041 0.000 0.214 132 D C 0.301 176.636 176.300 0.060 0.000 1.093 132 D CA -0.064 54.027 54.000 0.151 0.000 0.837 132 D CB 0.251 41.146 40.800 0.157 0.000 0.948 132 D HN 0.213 nan 8.370 nan 0.000 0.507 133 S N 0.644 116.358 115.700 0.023 0.000 2.404 133 S HA 0.056 4.551 4.470 0.041 0.000 0.309 133 S C 1.003 175.567 174.600 -0.060 0.000 1.076 133 S CA -0.642 57.533 58.200 -0.042 0.000 1.095 133 S CB 0.955 64.108 63.200 -0.079 0.000 0.972 133 S HN 0.131 nan 8.310 nan 0.000 0.484 134 Q N 3.682 123.442 119.800 -0.067 0.000 2.135 134 Q HA -0.115 4.249 4.340 0.041 0.000 0.204 134 Q C 1.367 177.288 176.000 -0.132 0.000 0.981 134 Q CA 2.211 57.974 55.803 -0.066 0.000 0.856 134 Q CB -0.635 28.069 28.738 -0.056 0.000 0.902 134 Q HN 0.805 nan 8.270 nan 0.000 0.425 135 T N 0.889 115.297 114.554 -0.243 0.000 2.674 135 T HA -0.082 4.292 4.350 0.041 0.000 0.265 135 T C 1.794 176.096 174.700 -0.662 0.000 1.039 135 T CA 1.706 63.505 62.100 -0.501 0.000 1.150 135 T CB -0.400 68.071 68.868 -0.661 0.000 0.864 135 T HN 0.466 nan 8.240 nan 0.000 0.427 136 A N 0.909 123.465 122.820 -0.441 0.000 1.933 136 A HA 0.007 4.351 4.320 0.041 0.000 0.218 136 A C 2.287 179.919 177.584 0.080 0.000 1.175 136 A CA 1.100 53.050 52.037 -0.145 0.000 0.628 136 A CB -0.778 18.204 19.000 -0.030 0.000 0.814 136 A HN 0.530 nan 8.150 nan 0.000 0.444 137 I N -0.612 119.968 120.570 0.017 0.000 2.226 137 I HA -0.264 3.931 4.170 0.041 0.000 0.245 137 I C 2.563 178.757 176.117 0.129 0.000 1.100 137 I CA 1.887 63.233 61.300 0.077 0.000 1.374 137 I CB -0.216 37.813 38.000 0.048 0.000 1.057 137 I HN 0.394 nan 8.210 nan 0.000 0.413 138 K N 0.303 120.757 120.400 0.091 0.000 2.057 138 K HA -0.202 4.143 4.320 0.041 0.000 0.206 138 K C 2.128 178.920 176.600 0.321 0.000 1.050 138 K CA 1.347 57.729 56.287 0.158 0.000 0.935 138 K CB -0.126 32.440 32.500 0.111 0.000 0.715 138 K HN 0.178 nan 8.250 nan 0.000 0.439 139 W N 0.876 122.246 121.300 0.117 0.000 2.338 139 W HA -0.141 4.542 4.660 0.038 0.000 0.304 139 W C 2.053 178.740 176.519 0.279 0.000 1.212 139 W CA 0.463 57.875 57.345 0.112 0.000 1.264 139 W CB -1.020 28.432 29.460 -0.013 0.000 1.142 139 W HN -0.086 nan 8.180 nan 0.000 0.512 140 V N 0.591 120.857 119.914 0.587 0.000 2.358 140 V HA -0.288 3.857 4.120 0.041 0.000 0.246 140 V C 2.418 178.718 176.094 0.344 0.000 1.047 140 V CA 2.205 64.780 62.300 0.458 0.000 1.035 140 V CB -0.889 31.089 31.823 0.259 0.000 0.658 140 V HN 0.136 nan 8.190 nan 0.000 0.452 141 K N 0.222 120.787 120.400 0.277 0.000 2.063 141 K HA -0.236 4.108 4.320 0.041 0.000 0.208 141 K C 1.521 178.238 176.600 0.196 0.000 1.048 141 K CA 2.051 58.467 56.287 0.215 0.000 0.928 141 K CB -0.207 32.392 32.500 0.165 0.000 0.713 141 K HN 0.451 nan 8.250 nan 0.000 0.442 142 D N 0.720 121.244 120.400 0.206 0.000 2.355 142 D HA -0.022 4.643 4.640 0.041 0.000 0.218 142 D C -0.167 176.227 176.300 0.157 0.000 1.004 142 D CA 0.387 54.480 54.000 0.155 0.000 0.880 142 D CB 0.223 41.104 40.800 0.136 0.000 0.911 142 D HN 0.214 nan 8.370 nan 0.000 0.528 143 K N -0.345 120.196 120.400 0.234 0.000 3.071 143 K HA -0.246 4.098 4.320 0.041 0.000 0.265 143 K C -0.035 176.674 176.600 0.181 0.000 1.060 143 K CA 0.542 56.984 56.287 0.259 0.000 0.767 143 K CB -1.135 31.487 32.500 0.205 0.000 1.241 143 K HN 0.075 nan 8.250 nan 0.000 0.486 144 K N 0.241 120.702 120.400 0.103 0.000 2.588 144 K HA 0.486 4.831 4.320 0.041 0.000 0.250 144 K C -1.524 174.792 176.600 -0.473 0.000 0.972 144 K CA -0.111 56.110 56.287 -0.110 0.000 0.821 144 K CB 1.769 34.218 32.500 -0.085 0.000 1.249 144 K HN 0.157 nan 8.250 nan 0.000 0.442 145 A N 4.799 127.120 122.820 -0.833 0.000 2.391 145 A HA 0.340 4.685 4.320 0.041 0.000 0.316 145 A C -0.285 176.352 177.584 -1.578 0.000 1.381 145 A CA -0.485 50.513 52.037 -1.731 0.000 0.998 145 A CB 0.157 18.129 19.000 -1.714 0.000 1.147 145 A HN 0.518 nan 8.150 nan 0.000 0.545 146 K N 2.184 121.415 120.400 -1.947 0.000 3.006 146 K HA 0.096 4.440 4.320 0.041 0.000 0.262 146 K C 0.439 176.779 176.600 -0.432 0.000 1.289 146 K CA 0.180 56.004 56.287 -0.771 0.000 1.245 146 K CB -0.035 32.302 32.500 -0.271 0.000 1.614 146 K HN 0.642 nan 8.250 nan 0.000 0.322 147 S N 0.243 115.642 115.700 -0.502 0.000 2.580 147 S HA 0.088 4.582 4.470 0.041 0.000 0.274 147 S C 1.338 176.028 174.600 0.150 0.000 1.329 147 S CA -0.257 57.904 58.200 -0.065 0.000 1.036 147 S CB 0.825 63.844 63.200 -0.301 0.000 0.919 147 S HN 0.549 nan 8.310 nan 0.000 0.515 148 T N 2.893 117.549 114.554 0.169 0.000 3.086 148 T HA 0.190 4.564 4.350 0.041 0.000 0.250 148 T C 0.579 175.407 174.700 0.213 0.000 1.074 148 T CA -0.366 61.838 62.100 0.174 0.000 0.988 148 T CB -0.264 68.678 68.868 0.123 0.000 0.988 148 T HN 0.424 nan 8.240 nan 0.000 0.530 149 L N 3.318 124.677 121.223 0.227 0.000 2.601 149 L HA 0.227 4.592 4.340 0.041 0.000 0.277 149 L C 0.433 177.565 176.870 0.437 0.000 1.219 149 L CA -0.208 54.777 54.840 0.242 0.000 0.915 149 L CB 0.248 42.346 42.059 0.065 0.000 1.160 149 L HN 0.179 nan 8.230 nan 0.000 0.494 150 V N 7.643 127.716 119.914 0.266 0.000 2.617 150 V HA 0.072 4.217 4.120 0.041 0.000 0.304 150 V C 0.728 176.964 176.094 0.237 0.000 1.040 150 V CA -0.069 62.347 62.300 0.193 0.000 1.149 150 V CB 0.029 31.917 31.823 0.108 0.000 0.914 150 V HN 0.824 nan 8.190 nan 0.000 0.487 151 R N 5.738 126.253 120.500 0.024 0.000 2.242 151 R HA 0.392 4.756 4.340 0.041 0.000 0.334 151 R C -0.279 175.986 176.300 -0.058 0.000 1.071 151 R CA -0.009 55.984 56.100 -0.178 0.000 0.922 151 R CB 0.253 30.245 30.300 -0.514 0.000 1.023 151 R HN 1.011 nan 8.270 nan 0.000 0.458 152 N N -0.451 118.265 118.700 0.027 0.000 3.106 152 N HA -0.013 4.752 4.740 0.041 0.000 0.253 152 N C 0.377 175.917 175.510 0.051 0.000 1.506 152 N CA -0.906 52.159 53.050 0.025 0.000 0.876 152 N CB 0.458 38.966 38.487 0.036 0.000 1.452 152 N HN 0.210 nan 8.380 nan 0.000 0.542 153 E N 0.013 120.234 120.200 0.036 0.000 2.171 153 E HA -0.256 4.119 4.350 0.041 0.000 0.197 153 E C 0.402 177.036 176.600 0.057 0.000 0.997 153 E CA 1.720 58.144 56.400 0.040 0.000 0.810 153 E CB -0.411 29.305 29.700 0.027 0.000 0.738 153 E HN 0.718 nan 8.360 nan 0.000 0.467 154 E N 0.763 121.000 120.200 0.062 0.000 2.107 154 E HA -0.071 4.304 4.350 0.041 0.000 0.191 154 E C 1.656 178.309 176.600 0.089 0.000 0.982 154 E CA 1.830 58.269 56.400 0.065 0.000 0.809 154 E CB -0.327 29.407 29.700 0.057 0.000 0.756 154 E HN 0.519 nan 8.360 nan 0.000 0.459 155 T N -2.582 112.055 114.554 0.138 0.000 3.264 155 T HA 0.577 4.952 4.350 0.041 0.000 0.257 155 T C 1.354 176.218 174.700 0.273 0.000 0.976 155 T CA 0.168 62.387 62.100 0.199 0.000 0.908 155 T CB 0.500 69.541 68.868 0.287 0.000 1.082 155 T HN 0.088 nan 8.240 nan 0.000 0.567 156 A N 1.557 124.484 122.820 0.180 0.000 1.873 156 A HA 0.155 4.500 4.320 0.041 0.000 0.215 156 A C 2.063 179.749 177.584 0.169 0.000 1.186 156 A CA 1.121 53.259 52.037 0.170 0.000 0.616 156 A CB -0.736 18.323 19.000 0.099 0.000 0.823 156 A HN 0.528 nan 8.150 nan 0.000 0.442 157 L N -0.516 120.779 121.223 0.120 0.000 2.012 157 L HA -0.132 4.232 4.340 0.041 0.000 0.210 157 L C 2.215 179.150 176.870 0.107 0.000 1.073 157 L CA 2.159 57.058 54.840 0.098 0.000 0.748 157 L CB -0.495 41.603 42.059 0.066 0.000 0.891 157 L HN 0.389 nan 8.230 nan 0.000 0.431 158 I N -1.473 119.149 120.570 0.087 0.000 2.252 158 I HA -0.256 3.938 4.170 0.041 0.000 0.245 158 I C 2.046 178.192 176.117 0.048 0.000 1.102 158 I CA 1.531 62.850 61.300 0.031 0.000 1.385 158 I CB -0.416 37.546 38.000 -0.063 0.000 1.064 158 I HN 0.357 nan 8.210 nan 0.000 0.414 159 W N 1.013 122.346 121.300 0.054 0.000 2.374 159 W HA -0.180 4.505 4.660 0.041 0.000 0.288 159 W C 2.679 179.227 176.519 0.048 0.000 1.218 159 W CA 1.367 58.736 57.345 0.040 0.000 1.245 159 W CB -0.122 29.349 29.460 0.018 0.000 1.126 159 W HN 0.056 nan 8.180 nan 0.000 0.545 160 K N 0.481 121.054 120.400 0.288 0.000 2.025 160 K HA -0.170 4.175 4.320 0.041 0.000 0.207 160 K C 1.833 178.536 176.600 0.173 0.000 1.049 160 K CA 1.338 57.742 56.287 0.195 0.000 0.933 160 K CB -0.496 32.086 32.500 0.138 0.000 0.714 160 K HN 0.150 nan 8.250 nan 0.000 0.438 161 L N 0.675 121.990 121.223 0.153 0.000 2.046 161 L HA -0.182 4.183 4.340 0.041 0.000 0.208 161 L C 2.391 179.366 176.870 0.174 0.000 1.077 161 L CA 0.850 55.773 54.840 0.138 0.000 0.747 161 L CB -0.387 41.750 42.059 0.130 0.000 0.896 161 L HN 0.047 nan 8.230 nan 0.000 0.432 162 V N -0.295 119.737 119.914 0.196 0.000 2.343 162 V HA -0.277 3.868 4.120 0.041 0.000 0.247 162 V C 2.112 178.383 176.094 0.294 0.000 1.051 162 V CA 1.839 64.294 62.300 0.259 0.000 1.036 162 V CB -0.497 31.373 31.823 0.077 0.000 0.654 162 V HN 0.447 nan 8.190 nan 0.000 0.451 163 D N -0.171 120.391 120.400 0.271 0.000 2.144 163 D HA -0.144 4.520 4.640 0.041 0.000 0.200 163 D C 2.192 178.609 176.300 0.196 0.000 0.978 163 D CA 1.202 55.337 54.000 0.224 0.000 0.833 163 D CB -0.092 40.820 40.800 0.187 0.000 0.961 163 D HN 0.577 nan 8.370 nan 0.000 0.470 164 E N 0.892 121.200 120.200 0.180 0.000 2.106 164 E HA -0.077 4.298 4.350 0.041 0.000 0.192 164 E C 2.145 178.861 176.600 0.192 0.000 0.984 164 E CA 0.767 57.264 56.400 0.163 0.000 0.806 164 E CB 0.000 29.775 29.700 0.124 0.000 0.750 164 E HN 0.156 nan 8.360 nan 0.000 0.458 165 A N 1.736 124.669 122.820 0.189 0.000 1.877 165 A HA -0.256 4.089 4.320 0.041 0.000 0.216 165 A C 1.978 179.734 177.584 0.286 0.000 1.186 165 A CA 1.526 53.654 52.037 0.152 0.000 0.620 165 A CB -0.441 18.605 19.000 0.076 0.000 0.822 165 A HN 0.155 nan 8.150 nan 0.000 0.443 166 E N -0.950 119.471 120.200 0.368 0.000 2.085 166 E HA -0.240 4.134 4.350 0.041 0.000 0.194 166 E C 2.097 178.858 176.600 0.269 0.000 0.994 166 E CA 1.335 57.946 56.400 0.352 0.000 0.801 166 E CB -0.109 29.743 29.700 0.253 0.000 0.743 166 E HN 0.618 nan 8.360 nan 0.000 0.453 167 E N 0.238 120.577 120.200 0.231 0.000 2.085 167 E HA -0.202 4.172 4.350 0.041 0.000 0.194 167 E C 1.494 178.233 176.600 0.231 0.000 0.994 167 E CA 1.176 57.691 56.400 0.191 0.000 0.801 167 E CB -0.348 29.450 29.700 0.163 0.000 0.743 167 E HN 0.367 nan 8.360 nan 0.000 0.453 168 W N 0.362 121.720 121.300 0.096 0.000 2.358 168 W HA -0.115 4.563 4.660 0.029 0.000 0.303 168 W C 1.691 178.304 176.519 0.157 0.000 1.208 168 W CA 1.455 58.840 57.345 0.067 0.000 1.274 168 W CB -0.175 29.209 29.460 -0.126 0.000 1.138 168 W HN 0.084 nan 8.180 nan 0.000 0.515 169 L N 0.186 121.670 121.223 0.435 0.000 2.131 169 L HA -0.187 4.178 4.340 0.041 0.000 0.210 169 L C 1.445 178.434 176.870 0.197 0.000 1.092 169 L CA 1.501 56.576 54.840 0.391 0.000 0.759 169 L CB -0.804 41.502 42.059 0.413 0.000 0.903 169 L HN 0.040 nan 8.230 nan 0.000 0.435 170 N N -1.394 117.393 118.700 0.145 0.000 2.322 170 N HA -0.038 4.727 4.740 0.041 0.000 0.194 170 N C 0.847 176.356 175.510 -0.002 0.000 1.126 170 N CA 0.682 53.773 53.050 0.069 0.000 0.845 170 N CB 0.396 38.929 38.487 0.077 0.000 0.976 170 N HN 0.326 nan 8.380 nan 0.000 0.475 171 T N -3.829 110.708 114.554 -0.029 0.000 3.058 171 T HA 0.222 4.597 4.350 0.041 0.000 0.278 171 T C -0.224 174.203 174.700 -0.454 0.000 0.974 171 T CA -0.216 61.786 62.100 -0.163 0.000 0.893 171 T CB 0.113 68.913 68.868 -0.114 0.000 1.138 171 T HN -0.006 nan 8.240 nan 0.000 0.529 172 H N 1.441 120.241 119.070 -0.449 0.000 2.928 172 H HA 0.678 5.256 4.556 0.037 0.000 0.371 172 H C -0.212 174.952 175.328 -0.274 0.000 1.186 172 H CA -0.581 55.166 56.048 -0.502 0.000 1.134 172 H CB 1.846 30.920 29.762 -1.147 0.000 1.824 172 H HN 0.252 nan 8.280 nan 0.000 0.554 173 T N -0.549 113.965 114.554 -0.067 0.000 2.945 173 T HA 0.715 5.089 4.350 0.041 0.000 0.286 173 T C -1.141 173.601 174.700 0.070 0.000 1.025 173 T CA -0.799 61.230 62.100 -0.117 0.000 1.039 173 T CB 1.117 69.921 68.868 -0.106 0.000 1.068 173 T HN 0.688 nan 8.240 nan 0.000 0.497 174 Y N -1.781 118.548 120.300 0.048 0.000 2.583 174 Y HA 0.546 5.109 4.550 0.021 0.000 0.330 174 Y C -0.401 175.540 175.900 0.070 0.000 1.185 174 Y CA -1.135 57.017 58.100 0.087 0.000 1.107 174 Y CB 0.727 39.283 38.460 0.161 0.000 1.344 174 Y HN 0.650 nan 8.280 nan 0.000 0.463 175 E N 0.440 120.780 120.200 0.234 0.000 2.526 175 E HA 0.138 4.513 4.350 0.041 0.000 0.208 175 E C -0.468 176.251 176.600 0.198 0.000 0.997 175 E CA -0.165 56.325 56.400 0.150 0.000 0.961 175 E CB 0.739 30.489 29.700 0.083 0.000 1.030 175 E HN 0.675 nan 8.360 nan 0.000 0.483 176 T N 4.115 118.840 114.554 0.285 0.000 2.750 176 T HA 0.012 4.386 4.350 0.041 0.000 0.277 176 T C -2.336 172.446 174.700 0.137 0.000 0.996 176 T CA -0.629 61.575 62.100 0.175 0.000 1.195 176 T CB 0.077 69.017 68.868 0.120 0.000 0.963 176 T HN -0.047 nan 8.240 nan 0.000 0.516 177 P HA 0.291 nan 4.420 nan 0.000 0.276 177 P C -0.357 176.941 177.300 -0.003 0.000 1.235 177 P CA -0.279 62.842 63.100 0.034 0.000 0.772 177 P CB 0.400 32.097 31.700 -0.005 0.000 0.871 178 I N 4.546 125.130 120.570 0.023 0.000 2.330 178 I HA 0.245 4.440 4.170 0.041 0.000 0.286 178 I C 0.018 176.133 176.117 -0.003 0.000 1.025 178 I CA -0.435 60.869 61.300 0.006 0.000 1.197 178 I CB 0.345 38.376 38.000 0.051 0.000 1.358 178 I HN 0.086 nan 8.210 nan 0.000 0.467 179 L N 5.541 126.724 121.223 -0.067 0.000 2.334 179 L HA 0.475 4.839 4.340 0.041 0.000 0.275 179 L C 0.056 177.032 176.870 0.176 0.000 1.036 179 L CA -1.002 53.825 54.840 -0.022 0.000 0.807 179 L CB 1.278 43.180 42.059 -0.262 0.000 1.231 179 L HN 0.393 nan 8.230 nan 0.000 0.438 180 K N 2.624 123.149 120.400 0.208 0.000 2.312 180 K HA 0.073 4.418 4.320 0.041 0.000 0.287 180 K C -0.777 176.044 176.600 0.368 0.000 1.062 180 K CA -0.217 56.208 56.287 0.229 0.000 0.934 180 K CB 0.522 33.075 32.500 0.087 0.000 1.027 180 K HN 0.514 nan 8.250 nan 0.000 0.478 181 W N 6.897 128.340 121.300 0.238 0.000 2.419 181 W HA 0.085 4.766 4.660 0.034 0.000 0.312 181 W C -0.784 175.667 176.519 -0.113 0.000 1.323 181 W CA -0.383 57.063 57.345 0.168 0.000 1.293 181 W CB 0.803 30.317 29.460 0.089 0.000 1.324 181 W HN 0.528 nan 8.180 nan 0.000 0.512 182 Q N 5.100 124.275 119.800 -1.042 0.000 2.815 182 Q HA -0.001 4.363 4.340 0.041 0.000 0.235 182 Q C 1.503 176.902 176.000 -1.002 0.000 1.354 182 Q CA 0.355 55.453 55.803 -1.174 0.000 0.953 182 Q CB 0.018 27.657 28.738 -1.831 0.000 1.613 182 Q HN 0.498 nan 8.270 nan 0.000 0.572 183 T N 1.119 115.440 114.554 -0.389 0.000 2.737 183 T HA -0.181 4.193 4.350 0.041 0.000 0.269 183 T C 1.265 175.885 174.700 -0.134 0.000 1.040 183 T CA 1.815 63.876 62.100 -0.066 0.000 1.142 183 T CB 0.004 68.937 68.868 0.108 0.000 0.861 183 T HN 0.631 nan 8.240 nan 0.000 0.456 184 D N 1.203 121.473 120.400 -0.217 0.000 2.310 184 D HA -0.100 4.565 4.640 0.041 0.000 0.212 184 D C 1.638 177.813 176.300 -0.207 0.000 0.965 184 D CA 0.937 54.834 54.000 -0.171 0.000 0.879 184 D CB -0.104 40.599 40.800 -0.162 0.000 0.921 184 D HN 0.361 nan 8.370 nan 0.000 0.510 185 K N -0.974 119.194 120.400 -0.387 0.000 2.329 185 K HA 0.101 4.446 4.320 0.041 0.000 0.198 185 K C 1.374 177.893 176.600 -0.134 0.000 1.085 185 K CA 0.075 56.151 56.287 -0.351 0.000 0.961 185 K CB 0.339 32.467 32.500 -0.619 0.000 0.971 185 K HN 0.116 nan 8.250 nan 0.000 0.502 186 W N 1.402 122.549 121.300 -0.255 0.000 3.220 186 W HA 0.367 5.050 4.660 0.037 0.000 0.328 186 W C 0.698 177.236 176.519 0.031 0.000 1.205 186 W CA 0.338 57.551 57.345 -0.221 0.000 1.773 186 W CB -0.417 28.648 29.460 -0.658 0.000 1.086 186 W HN 0.201 nan 8.180 nan 0.000 0.622 187 G N 1.337 110.274 108.800 0.229 0.000 2.698 187 G HA2 -0.252 3.733 3.960 0.041 0.000 0.225 187 G HA3 -0.252 3.733 3.960 0.041 0.000 0.225 187 G C -0.572 174.583 174.900 0.423 0.000 1.345 187 G CA -0.710 44.545 45.100 0.259 0.000 0.871 187 G HN -0.005 nan 8.290 nan 0.000 0.540 188 E N -0.637 119.722 120.200 0.265 0.000 2.502 188 E HA 0.319 4.694 4.350 0.041 0.000 0.261 188 E C 1.182 177.830 176.600 0.081 0.000 0.974 188 E CA 0.124 56.632 56.400 0.180 0.000 0.936 188 E CB 0.470 30.208 29.700 0.064 0.000 0.926 188 E HN 0.759 nan 8.360 nan 0.000 0.459 189 I N 4.211 124.646 120.570 -0.225 0.000 2.813 189 I HA -0.096 4.098 4.170 0.041 0.000 0.287 189 I C 1.033 176.799 176.117 -0.585 0.000 1.196 189 I CA -0.086 60.634 61.300 -0.967 0.000 1.421 189 I CB 0.644 38.162 38.000 -0.803 0.000 1.365 189 I HN 0.531 nan 8.210 nan 0.000 0.591 190 K N 5.487 125.463 120.400 -0.707 0.000 2.281 190 K HA -0.105 4.239 4.320 0.041 0.000 0.203 190 K C 1.160 177.570 176.600 -0.317 0.000 1.046 190 K CA 1.323 57.376 56.287 -0.390 0.000 0.938 190 K CB -0.351 31.948 32.500 -0.335 0.000 0.737 190 K HN 0.747 nan 8.250 nan 0.000 0.458 191 A N 1.268 123.884 122.820 -0.340 0.000 2.345 191 A HA 0.021 4.366 4.320 0.041 0.000 0.225 191 A C 0.582 177.997 177.584 -0.281 0.000 1.243 191 A CA -0.415 51.437 52.037 -0.308 0.000 0.875 191 A CB -0.471 18.364 19.000 -0.275 0.000 0.929 191 A HN 0.247 nan 8.150 nan 0.000 0.502 192 N N -1.010 117.557 118.700 -0.220 0.000 2.395 192 N HA 0.126 4.891 4.740 0.041 0.000 0.246 192 N C 0.270 175.698 175.510 -0.136 0.000 1.246 192 N CA 0.796 53.783 53.050 -0.104 0.000 0.879 192 N CB 0.159 38.601 38.487 -0.075 0.000 1.098 192 N HN 0.291 nan 8.380 nan 0.000 0.444 193 Y N 0.786 121.048 120.300 -0.062 0.000 2.583 193 Y HA 0.364 4.938 4.550 0.040 0.000 0.270 193 Y C 1.688 177.566 175.900 -0.037 0.000 1.113 193 Y CA 0.490 58.560 58.100 -0.050 0.000 1.307 193 Y CB -0.839 37.596 38.460 -0.042 0.000 1.369 193 Y HN 0.616 nan 8.280 nan 0.000 0.506 194 G N 1.428 110.327 108.800 0.165 0.000 2.760 194 G HA2 -0.033 3.951 3.960 0.041 0.000 0.236 194 G HA3 -0.033 3.951 3.960 0.041 0.000 0.236 194 G C -0.002 174.925 174.900 0.046 0.000 1.243 194 G CA -0.388 44.758 45.100 0.077 0.000 0.850 194 G HN 0.245 nan 8.290 nan 0.000 0.595 195 R N 0.485 121.003 120.500 0.031 0.000 2.643 195 R HA 0.166 4.530 4.340 0.041 0.000 0.270 195 R C 0.952 177.265 176.300 0.020 0.000 1.061 195 R CA -0.324 55.789 56.100 0.021 0.000 1.107 195 R CB 0.426 30.736 30.300 0.016 0.000 0.999 195 R HN 0.574 nan 8.270 nan 0.000 0.460 196 K N 0.000 120.411 120.400 0.018 0.000 2.780 196 K HA 0.000 4.345 4.320 0.041 0.000 0.191 196 K CA 0.000 56.300 56.287 0.022 0.000 0.838 196 K CB 0.000 32.514 32.500 0.023 0.000 1.064 196 K HN 0.000 nan 8.250 nan 0.000 0.543