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 2f5a_1_H DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGVGWIR QPPGKALEWL DATA SEQUENCE AIIYSDDDKR YSPSLNTRLT ITKDTSKNQV VLVMTRVSPV DTATYFcAHR DATA SEQUENCE RGPTTLAAAA AAAGPVNAMD VWGQGITVTI SSTSTKGPSV FPLAPSXXXX DATA SEQUENCE SGGTAALGcL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV DATA SEQUENCE VTVPSSSLGT QTYTcNVNHK PSNTKVDKRV EP 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.330 176.300 0.050 0.000 0.893 1 R CA 0.000 56.118 56.100 0.029 0.000 0.921 1 R CB 0.000 30.318 30.300 0.030 0.000 0.687 2 I N 2.219 122.812 120.570 0.038 0.000 2.428 2 I HA 0.420 4.587 4.170 -0.003 0.000 0.289 2 I C 0.289 176.464 176.117 0.097 0.000 1.019 2 I CA -0.108 61.245 61.300 0.087 0.000 1.351 2 I CB 1.679 39.648 38.000 -0.053 0.000 1.412 2 I HN 0.585 nan 8.210 nan 0.000 0.513 3 T N 4.213 118.863 114.554 0.159 0.000 2.916 3 T HA 0.768 5.116 4.350 -0.003 0.000 0.305 3 T C -0.926 173.891 174.700 0.195 0.000 1.119 3 T CA -0.825 61.358 62.100 0.139 0.000 1.008 3 T CB 1.800 70.725 68.868 0.095 0.000 1.129 3 T HN 0.242 nan 8.240 nan 0.000 0.480 4 L N 1.225 122.549 121.223 0.168 0.000 2.409 4 L HA 0.793 5.131 4.340 -0.003 0.000 0.262 4 L C -0.464 176.480 176.870 0.122 0.000 0.992 4 L CA -0.722 54.222 54.840 0.174 0.000 0.817 4 L CB 2.471 44.619 42.059 0.148 0.000 1.350 4 L HN 0.876 nan 8.230 nan 0.000 0.411 5 K N 1.276 121.739 120.400 0.104 0.000 2.535 5 K HA 0.586 4.904 4.320 -0.003 0.000 0.250 5 K C -1.353 175.308 176.600 0.102 0.000 0.948 5 K CA -0.620 55.724 56.287 0.096 0.000 0.796 5 K CB 1.719 34.265 32.500 0.077 0.000 1.216 5 K HN 0.557 nan 8.250 nan 0.000 0.432 6 E N 1.184 121.459 120.200 0.125 0.000 2.301 6 E HA 0.321 4.669 4.350 -0.003 0.000 0.275 6 E C -0.896 175.791 176.600 0.146 0.000 1.030 6 E CA -0.299 56.215 56.400 0.189 0.000 0.852 6 E CB 1.612 31.464 29.700 0.253 0.000 1.060 6 E HN 0.563 nan 8.360 nan 0.000 0.401 7 S N 0.479 116.268 115.700 0.149 0.000 2.579 7 S HA 0.936 5.404 4.470 -0.003 0.000 0.272 7 S C -0.132 174.501 174.600 0.055 0.000 1.141 7 S CA -0.383 57.866 58.200 0.082 0.000 0.843 7 S CB 2.014 65.250 63.200 0.060 0.000 1.122 7 S HN 0.899 nan 8.310 nan 0.000 0.468 8 G N 0.541 109.353 108.800 0.019 0.000 2.361 8 G HA2 0.426 4.383 3.960 -0.003 0.000 0.305 8 G HA3 0.426 4.383 3.960 -0.003 0.000 0.305 8 G C -3.630 171.259 174.900 -0.019 0.000 1.367 8 G CA -0.865 44.227 45.100 -0.014 0.000 0.951 8 G HN 0.718 nan 8.290 nan 0.000 0.615 9 P HA 0.233 nan 4.420 nan 0.000 0.267 9 P C -1.591 175.699 177.300 -0.016 0.000 1.205 9 P CA -0.925 62.165 63.100 -0.017 0.000 0.765 9 P CB 0.925 32.612 31.700 -0.021 0.000 0.828 10 P HA 0.034 nan 4.420 nan 0.000 0.236 10 P C -0.227 177.098 177.300 0.041 0.000 1.177 10 P CA 0.842 63.953 63.100 0.017 0.000 0.773 10 P CB 0.525 32.237 31.700 0.019 0.000 0.878 11 L N -0.252 121.002 121.223 0.052 0.000 2.386 11 L HA 0.444 4.782 4.340 -0.003 0.000 0.271 11 L C -0.380 176.523 176.870 0.056 0.000 0.993 11 L CA -0.807 54.092 54.840 0.098 0.000 0.819 11 L CB 2.490 44.648 42.059 0.164 0.000 1.294 11 L HN -0.329 nan 8.230 nan 0.000 0.414 12 V N 1.952 121.898 119.914 0.053 0.000 2.808 12 V HA 0.464 4.582 4.120 -0.003 0.000 0.308 12 V C -0.379 175.720 176.094 0.008 0.000 1.099 12 V CA -1.147 61.159 62.300 0.010 0.000 0.920 12 V CB 2.205 34.012 31.823 -0.026 0.000 1.014 12 V HN 0.511 nan 8.190 nan 0.000 0.425 13 K N 4.380 124.773 120.400 -0.012 0.000 2.326 13 K HA 0.340 4.658 4.320 -0.003 0.000 0.275 13 K C -1.904 174.678 176.600 -0.029 0.000 1.018 13 K CA -1.935 54.335 56.287 -0.028 0.000 0.962 13 K CB 0.791 33.271 32.500 -0.033 0.000 0.953 13 K HN 0.296 nan 8.250 nan 0.000 0.475 14 P HA -0.164 nan 4.420 nan 0.000 0.228 14 P C -0.238 177.045 177.300 -0.029 0.000 1.143 14 P CA 1.329 64.409 63.100 -0.032 0.000 0.771 14 P CB 0.383 32.057 31.700 -0.043 0.000 0.764 15 T N -4.281 110.255 114.554 -0.030 0.000 3.028 15 T HA 0.086 4.434 4.350 -0.003 0.000 0.262 15 T C 0.715 175.396 174.700 -0.031 0.000 0.916 15 T CA -0.253 61.830 62.100 -0.029 0.000 0.873 15 T CB 0.176 69.027 68.868 -0.028 0.000 1.232 15 T HN 0.100 nan 8.240 nan 0.000 0.529 16 Q N 1.480 121.260 119.800 -0.033 0.000 2.841 16 Q HA 0.280 4.618 4.340 -0.003 0.000 0.198 16 Q C -0.304 175.669 176.000 -0.045 0.000 1.135 16 Q CA 0.451 56.232 55.803 -0.037 0.000 1.167 16 Q CB 0.252 28.969 28.738 -0.035 0.000 1.288 16 Q HN 0.116 nan 8.270 nan 0.000 0.670 17 T N 1.068 115.591 114.554 -0.053 0.000 2.824 17 T HA 0.414 4.762 4.350 -0.003 0.000 0.280 17 T C -1.053 173.593 174.700 -0.090 0.000 0.995 17 T CA -0.638 61.420 62.100 -0.069 0.000 1.009 17 T CB 0.784 69.612 68.868 -0.066 0.000 0.955 17 T HN 0.255 nan 8.240 nan 0.000 0.452 18 L N 3.661 124.810 121.223 -0.123 0.000 2.264 18 L HA 0.601 4.939 4.340 -0.003 0.000 0.289 18 L C -0.365 176.381 176.870 -0.206 0.000 1.044 18 L CA 0.239 54.974 54.840 -0.176 0.000 0.807 18 L CB 0.935 42.849 42.059 -0.243 0.000 1.192 18 L HN 0.573 nan 8.230 nan 0.000 0.425 19 T N 6.758 121.199 114.554 -0.187 0.000 2.809 19 T HA 0.630 4.978 4.350 -0.003 0.000 0.284 19 T C -0.476 174.104 174.700 -0.200 0.000 0.992 19 T CA -0.305 61.685 62.100 -0.183 0.000 0.957 19 T CB 0.824 69.625 68.868 -0.112 0.000 0.942 19 T HN 0.474 nan 8.240 nan 0.000 0.439 20 L N 2.511 123.570 121.223 -0.274 0.000 2.381 20 L HA 0.668 5.006 4.340 -0.003 0.000 0.268 20 L C -0.029 176.809 176.870 -0.054 0.000 0.997 20 L CA -0.851 53.855 54.840 -0.223 0.000 0.818 20 L CB 2.442 44.220 42.059 -0.469 0.000 1.310 20 L HN 0.544 nan 8.230 nan 0.000 0.416 21 T N 0.508 115.148 114.554 0.144 0.000 2.841 21 T HA 0.279 4.627 4.350 -0.003 0.000 0.283 21 T C -1.048 173.876 174.700 0.373 0.000 1.000 21 T CA -0.359 61.887 62.100 0.243 0.000 0.977 21 T CB 1.691 70.627 68.868 0.113 0.000 0.979 21 T HN 0.602 nan 8.240 nan 0.000 0.446 22 c N 3.654 122.485 118.600 0.385 0.000 2.293 22 c HA 0.673 5.241 4.570 -0.003 0.000 0.323 22 c C 0.136 174.326 174.090 0.166 0.000 1.240 22 c CA -0.412 56.048 56.329 0.218 0.000 1.497 22 c CB -1.169 41.351 42.510 0.018 0.000 2.171 22 c HN 0.878 nan 8.230 nan 0.000 0.465 23 S N 5.729 121.479 115.700 0.084 0.000 2.442 23 S HA 0.782 5.250 4.470 -0.003 0.000 0.297 23 S C -0.588 174.013 174.600 0.002 0.000 1.131 23 S CA -0.362 57.804 58.200 -0.057 0.000 1.092 23 S CB 0.558 63.718 63.200 -0.066 0.000 0.998 23 S HN 0.726 nan 8.310 nan 0.000 0.478 24 F N 0.107 120.001 119.950 -0.093 0.000 2.620 24 F HA 0.934 5.459 4.527 -0.003 0.000 0.320 24 F C -0.181 175.478 175.800 -0.235 0.000 1.069 24 F CA -1.096 56.822 58.000 -0.138 0.000 0.953 24 F CB 1.222 40.116 39.000 -0.176 0.000 1.322 24 F HN 0.509 nan 8.300 nan 0.000 0.479 25 S N -0.987 114.749 115.700 0.059 0.000 2.570 25 S HA 0.692 5.160 4.470 -0.003 0.000 0.270 25 S C -0.065 174.579 174.600 0.073 0.000 1.149 25 S CA -0.393 57.794 58.200 -0.023 0.000 0.837 25 S CB 1.087 64.268 63.200 -0.031 0.000 1.124 25 S HN 2.463 nan 8.310 nan 0.000 0.465 26 G N 0.126 108.962 108.800 0.061 0.000 2.176 26 G HA2 -0.008 3.950 3.960 -0.003 0.000 0.232 26 G HA3 -0.008 3.950 3.960 -0.003 0.000 0.232 26 G C -0.186 174.857 174.900 0.239 0.000 0.986 26 G CA 0.473 45.651 45.100 0.131 0.000 0.643 26 G HN 2.128 nan 8.290 nan 0.000 0.522 27 F N -0.939 119.082 119.950 0.118 0.000 2.770 27 F HA 0.814 5.339 4.527 -0.002 0.000 0.313 27 F C -0.792 175.142 175.800 0.223 0.000 1.154 27 F CA -0.832 57.235 58.000 0.112 0.000 0.923 27 F CB 1.133 40.155 39.000 0.037 0.000 1.301 27 F HN 0.434 nan 8.300 nan 0.000 0.449 28 S N 1.578 117.455 115.700 0.294 0.000 2.500 28 S HA 0.521 4.989 4.470 -0.003 0.000 0.301 28 S C -0.186 174.605 174.600 0.318 0.000 1.092 28 S CA -0.572 57.762 58.200 0.223 0.000 1.030 28 S CB 1.547 64.848 63.200 0.168 0.000 1.031 28 S HN 0.917 nan 8.310 nan 0.000 0.483 29 L N 5.074 126.458 121.223 0.267 0.000 2.650 29 L HA 0.190 4.528 4.340 -0.003 0.000 0.235 29 L C 1.888 178.864 176.870 0.175 0.000 1.149 29 L CA 1.283 56.248 54.840 0.209 0.000 0.887 29 L CB -0.525 41.652 42.059 0.196 0.000 1.021 29 L HN 0.804 nan 8.230 nan 0.000 0.441 30 S N -3.394 112.412 115.700 0.177 0.000 2.524 30 S HA 0.093 4.561 4.470 -0.003 0.000 0.216 30 S C 0.800 175.494 174.600 0.157 0.000 0.987 30 S CA -0.471 57.816 58.200 0.146 0.000 0.909 30 S CB -0.253 63.019 63.200 0.121 0.000 0.781 30 S HN 0.318 nan 8.310 nan 0.000 0.521 31 D N 1.622 122.129 120.400 0.178 0.000 2.174 31 D HA 0.146 4.784 4.640 -0.003 0.000 0.245 31 D C -0.460 175.978 176.300 0.230 0.000 1.301 31 D CA 0.034 54.149 54.000 0.191 0.000 0.959 31 D CB -0.051 40.866 40.800 0.194 0.000 1.231 31 D HN 0.303 nan 8.370 nan 0.000 0.535 32 F N -0.438 119.547 119.950 0.057 0.000 2.405 32 F HA 0.436 4.961 4.527 -0.004 0.000 0.355 32 F C 1.270 177.085 175.800 0.026 0.000 1.121 32 F CA -0.235 57.787 58.000 0.036 0.000 1.112 32 F CB 0.725 39.738 39.000 0.022 0.000 1.126 32 F HN 0.464 nan 8.300 nan 0.000 0.481 33 G N 3.700 112.158 108.800 -0.571 0.000 2.196 33 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.268 33 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.268 33 G C 0.032 174.828 174.900 -0.173 0.000 0.975 33 G CA 0.286 45.032 45.100 -0.591 0.000 0.648 33 G HN 0.763 nan 8.290 nan 0.000 0.538 34 V N 0.697 120.551 119.914 -0.099 0.000 2.740 34 V HA 0.537 4.655 4.120 -0.003 0.000 0.303 34 V C 1.163 177.184 176.094 -0.120 0.000 1.054 34 V CA 0.771 62.980 62.300 -0.152 0.000 1.106 34 V CB 1.281 33.037 31.823 -0.111 0.000 0.957 34 V HN 0.926 nan 8.190 nan 0.000 0.486 35 G N 2.733 111.287 108.800 -0.411 0.000 2.574 35 G HA2 0.657 4.615 3.960 -0.003 0.000 0.299 35 G HA3 0.657 4.615 3.960 -0.003 0.000 0.299 35 G C -1.641 172.877 174.900 -0.636 0.000 1.298 35 G CA -0.545 44.153 45.100 -0.670 0.000 0.952 35 G HN 0.576 nan 8.290 nan 0.000 0.477 36 V N 0.493 120.075 119.914 -0.553 0.000 2.482 36 V HA 0.783 4.901 4.120 -0.003 0.000 0.295 36 V C 0.552 176.380 176.094 -0.444 0.000 1.026 36 V CA -0.158 61.871 62.300 -0.453 0.000 0.856 36 V CB 1.306 32.944 31.823 -0.309 0.000 1.001 36 V HN 1.125 nan 8.190 nan 0.000 0.424 37 G N 2.670 111.178 108.800 -0.487 0.000 2.644 37 G HA2 0.716 4.674 3.960 -0.003 0.000 0.307 37 G HA3 0.716 4.674 3.960 -0.003 0.000 0.307 37 G C -2.076 172.490 174.900 -0.556 0.000 1.250 37 G CA -0.675 44.173 45.100 -0.420 0.000 0.996 37 G HN 0.527 nan 8.290 nan 0.000 0.489 38 W N -0.405 120.684 121.300 -0.352 0.000 2.702 38 W HA 0.679 5.338 4.660 -0.003 0.000 0.331 38 W C -0.901 175.478 176.519 -0.234 0.000 1.049 38 W CA -0.471 56.747 57.345 -0.211 0.000 1.230 38 W CB 2.184 31.569 29.460 -0.124 0.000 1.408 38 W HN 0.191 nan 8.180 nan 0.000 0.492 39 I N 3.478 124.174 120.570 0.209 0.000 2.582 39 I HA 0.475 4.643 4.170 -0.003 0.000 0.292 39 I C -0.104 176.199 176.117 0.311 0.000 1.066 39 I CA -1.286 60.161 61.300 0.244 0.000 1.053 39 I CB 1.763 39.987 38.000 0.372 0.000 1.241 39 I HN 0.393 nan 8.210 nan 0.000 0.421 40 R N 4.450 125.012 120.500 0.104 0.000 2.873 40 R HA 0.817 5.155 4.340 -0.003 0.000 0.264 40 R C -1.101 175.199 176.300 -0.001 0.000 1.026 40 R CA -0.835 55.142 56.100 -0.206 0.000 1.002 40 R CB 2.068 32.010 30.300 -0.597 0.000 1.174 40 R HN 0.684 nan 8.270 nan 0.000 0.488 41 Q N 2.029 121.792 119.800 -0.062 0.000 2.406 41 Q HA 0.331 4.669 4.340 -0.003 0.000 0.244 41 Q C -2.644 173.364 176.000 0.013 0.000 0.884 41 Q CA -1.998 53.844 55.803 0.066 0.000 0.813 41 Q CB 2.763 31.651 28.738 0.249 0.000 1.368 41 Q HN 0.504 nan 8.270 nan 0.000 0.439 42 P HA 0.127 nan 4.420 nan 0.000 0.275 42 P C -2.109 175.225 177.300 0.055 0.000 1.227 42 P CA -0.973 62.145 63.100 0.030 0.000 0.781 42 P CB 0.980 32.700 31.700 0.034 0.000 0.906 43 P HA -0.180 nan 4.420 nan 0.000 0.218 43 P C 0.951 178.293 177.300 0.069 0.000 1.150 43 P CA 1.764 64.909 63.100 0.075 0.000 0.841 43 P CB -0.328 31.425 31.700 0.089 0.000 0.784 44 G N -0.817 108.020 108.800 0.063 0.000 4.477 44 G HA2 0.454 4.412 3.960 -0.003 0.000 0.319 44 G HA3 0.454 4.412 3.960 -0.003 0.000 0.319 44 G C -0.249 174.680 174.900 0.048 0.000 1.391 44 G CA -0.195 44.938 45.100 0.055 0.000 1.261 44 G HN 0.210 nan 8.290 nan 0.000 0.556 45 K N -0.641 119.788 120.400 0.049 0.000 3.552 45 K HA 0.528 4.846 4.320 -0.003 0.000 0.382 45 K C -0.622 176.008 176.600 0.050 0.000 1.059 45 K CA -0.623 55.692 56.287 0.046 0.000 0.799 45 K CB 0.309 32.836 32.500 0.045 0.000 1.495 45 K HN 0.399 nan 8.250 nan 0.000 0.491 46 A N 0.839 123.689 122.820 0.049 0.000 2.250 46 A HA 0.600 4.918 4.320 -0.003 0.000 0.283 46 A C -0.360 177.270 177.584 0.077 0.000 1.206 46 A CA -0.521 51.548 52.037 0.053 0.000 0.840 46 A CB -0.052 18.976 19.000 0.048 0.000 1.220 46 A HN 0.466 nan 8.150 nan 0.000 0.505 47 L N 0.240 121.517 121.223 0.089 0.000 2.397 47 L HA 0.371 4.709 4.340 -0.003 0.000 0.271 47 L C 0.491 177.455 176.870 0.156 0.000 1.148 47 L CA 0.113 55.038 54.840 0.142 0.000 0.825 47 L CB 0.593 42.743 42.059 0.152 0.000 1.117 47 L HN 0.844 nan 8.230 nan 0.000 0.456 48 E N 2.430 122.734 120.200 0.173 0.000 2.216 48 E HA 0.131 4.479 4.350 -0.003 0.000 0.260 48 E C -1.478 175.265 176.600 0.239 0.000 0.880 48 E CA -0.808 55.701 56.400 0.181 0.000 0.765 48 E CB 1.068 30.836 29.700 0.113 0.000 1.174 48 E HN 0.480 nan 8.360 nan 0.000 0.417 49 W N 6.347 127.709 121.300 0.103 0.000 2.308 49 W HA 0.146 4.805 4.660 -0.003 0.000 0.324 49 W C -0.272 176.317 176.519 0.117 0.000 1.387 49 W CA 0.074 57.483 57.345 0.106 0.000 1.250 49 W CB 0.570 30.077 29.460 0.078 0.000 1.257 49 W HN 0.710 nan 8.180 nan 0.000 0.554 50 L N 4.389 125.345 121.223 -0.445 0.000 2.356 50 L HA 0.545 4.882 4.340 -0.003 0.000 0.193 50 L C 0.918 177.350 176.870 -0.730 0.000 1.087 50 L CA 0.453 55.084 54.840 -0.348 0.000 0.817 50 L CB -0.661 41.337 42.059 -0.101 0.000 1.035 50 L HN 0.503 nan 8.230 nan 0.000 0.482 51 A N -0.636 121.521 122.820 -1.105 0.000 2.544 51 A HA 0.667 4.984 4.320 -0.003 0.000 0.291 51 A C -1.886 175.283 177.584 -0.693 0.000 1.055 51 A CA -0.329 51.122 52.037 -0.977 0.000 0.651 51 A CB 1.558 20.322 19.000 -0.394 0.000 1.296 51 A HN 0.043 nan 8.150 nan 0.000 0.431 52 I N 0.125 120.469 120.570 -0.377 0.000 2.913 52 I HA 0.756 4.924 4.170 -0.003 0.000 0.302 52 I C -1.839 174.107 176.117 -0.284 0.000 1.246 52 I CA -0.961 60.190 61.300 -0.249 0.000 1.010 52 I CB 1.863 39.827 38.000 -0.061 0.000 1.259 52 I HN 0.834 nan 8.210 nan 0.000 0.434 53 I N 5.396 125.740 120.570 -0.377 0.000 2.647 53 I HA 0.499 4.667 4.170 -0.003 0.000 0.295 53 I C -1.641 174.225 176.117 -0.418 0.000 1.078 53 I CA -0.350 60.798 61.300 -0.253 0.000 1.048 53 I CB 1.838 39.783 38.000 -0.092 0.000 1.239 53 I HN 0.548 nan 8.210 nan 0.000 0.421 54 Y N 3.451 123.724 120.300 -0.045 0.000 2.650 54 Y HA 0.357 4.904 4.550 -0.004 0.000 0.331 54 Y C 1.520 177.412 175.900 -0.013 0.000 1.082 54 Y CA -0.524 57.542 58.100 -0.057 0.000 1.171 54 Y CB 1.516 39.929 38.460 -0.078 0.000 1.326 54 Y HN 0.501 nan 8.280 nan 0.000 0.513 55 S N -0.031 115.775 115.700 0.177 0.000 2.387 55 S HA -0.200 4.268 4.470 -0.003 0.000 0.230 55 S C 0.985 175.664 174.600 0.132 0.000 1.035 55 S CA 1.811 60.094 58.200 0.138 0.000 1.014 55 S CB -0.281 63.004 63.200 0.141 0.000 0.836 55 S HN 0.683 nan 8.310 nan 0.000 0.466 56 D N 0.488 120.969 120.400 0.136 0.000 2.392 56 D HA -0.047 4.591 4.640 -0.003 0.000 0.228 56 D C 0.660 177.021 176.300 0.102 0.000 1.003 56 D CA 0.914 54.978 54.000 0.107 0.000 0.917 56 D CB -0.276 40.572 40.800 0.079 0.000 0.890 56 D HN 0.452 nan 8.370 nan 0.000 0.532 57 D N 0.442 120.911 120.400 0.115 0.000 3.028 57 D HA -0.199 4.439 4.640 -0.003 0.000 0.207 57 D C -0.348 176.013 176.300 0.102 0.000 1.100 57 D CA 0.921 54.980 54.000 0.098 0.000 0.995 57 D CB -1.030 39.821 40.800 0.083 0.000 1.108 57 D HN 0.250 nan 8.370 nan 0.000 0.421 58 D N 0.333 120.810 120.400 0.129 0.000 2.414 58 D HA 0.331 4.969 4.640 -0.003 0.000 0.242 58 D C -0.287 176.100 176.300 0.145 0.000 1.129 58 D CA 0.495 54.573 54.000 0.130 0.000 0.885 58 D CB 0.537 41.405 40.800 0.113 0.000 1.198 58 D HN 0.291 nan 8.370 nan 0.000 0.437 59 K N 2.732 123.182 120.400 0.084 0.000 2.469 59 K HA 0.622 4.940 4.320 -0.003 0.000 0.254 59 K C -0.659 175.899 176.600 -0.071 0.000 0.939 59 K CA -1.130 55.125 56.287 -0.054 0.000 0.812 59 K CB 2.138 34.545 32.500 -0.155 0.000 1.301 59 K HN 0.206 nan 8.250 nan 0.000 0.433 60 R N 1.848 122.252 120.500 -0.161 0.000 2.628 60 R HA 0.450 4.788 4.340 -0.003 0.000 0.288 60 R C -1.336 174.909 176.300 -0.091 0.000 0.980 60 R CA -0.783 55.346 56.100 0.050 0.000 0.891 60 R CB 1.260 31.744 30.300 0.306 0.000 1.188 60 R HN 0.624 nan 8.270 nan 0.000 0.450 61 Y N -0.862 119.590 120.300 0.253 0.000 2.602 61 Y HA 0.335 4.883 4.550 -0.003 0.000 0.342 61 Y C 0.781 176.865 175.900 0.307 0.000 1.029 61 Y CA -0.820 57.380 58.100 0.166 0.000 1.080 61 Y CB 1.725 40.229 38.460 0.073 0.000 1.284 61 Y HN 0.446 nan 8.280 nan 0.000 0.485 62 S N 2.707 118.653 115.700 0.410 0.000 2.515 62 S HA 0.083 4.551 4.470 -0.003 0.000 0.285 62 S C -1.770 172.985 174.600 0.259 0.000 1.265 62 S CA -1.051 57.377 58.200 0.381 0.000 1.079 62 S CB 0.430 63.788 63.200 0.263 0.000 0.877 62 S HN 0.429 nan 8.310 nan 0.000 0.493 63 P HA -0.139 nan 4.420 nan 0.000 0.215 63 P C 1.696 179.057 177.300 0.102 0.000 1.163 63 P CA 1.165 64.352 63.100 0.145 0.000 0.894 63 P CB -0.023 31.747 31.700 0.116 0.000 0.791 64 S N -1.474 114.287 115.700 0.101 0.000 2.419 64 S HA -0.086 4.382 4.470 -0.003 0.000 0.235 64 S C 1.343 175.978 174.600 0.058 0.000 1.019 64 S CA 0.964 59.208 58.200 0.073 0.000 0.982 64 S CB -0.601 62.645 63.200 0.076 0.000 0.789 64 S HN -0.090 nan 8.310 nan 0.000 0.490 65 L N 1.616 122.881 121.223 0.070 0.000 2.857 65 L HA 0.309 4.647 4.340 -0.003 0.000 0.249 65 L C 1.595 178.464 176.870 -0.002 0.000 1.172 65 L CA 0.224 55.087 54.840 0.038 0.000 0.980 65 L CB -1.696 40.396 42.059 0.055 0.000 1.299 65 L HN 0.439 nan 8.230 nan 0.000 0.535 66 N N 0.953 119.656 118.700 0.005 0.000 2.091 66 N HA -0.229 4.508 4.740 -0.003 0.000 0.193 66 N C 1.590 176.991 175.510 -0.182 0.000 1.021 66 N CA 2.117 55.119 53.050 -0.081 0.000 0.862 66 N CB 0.424 38.907 38.487 -0.008 0.000 1.018 66 N HN 0.424 nan 8.380 nan 0.000 0.429 67 T N -2.747 111.745 114.554 -0.104 0.000 3.148 67 T HA 0.157 4.505 4.350 -0.003 0.000 0.253 67 T C 1.454 176.089 174.700 -0.109 0.000 1.134 67 T CA 0.185 62.220 62.100 -0.107 0.000 1.051 67 T CB 0.061 68.893 68.868 -0.061 0.000 0.959 67 T HN 0.198 nan 8.240 nan 0.000 0.525 68 R N -0.288 120.149 120.500 -0.106 0.000 2.307 68 R HA 0.442 4.780 4.340 -0.003 0.000 0.200 68 R C -0.006 176.226 176.300 -0.113 0.000 0.893 68 R CA -0.050 55.998 56.100 -0.088 0.000 1.042 68 R CB 0.403 30.673 30.300 -0.049 0.000 1.059 68 R HN 0.348 nan 8.270 nan 0.000 0.530 69 L N 0.767 121.891 121.223 -0.165 0.000 2.325 69 L HA 0.463 4.801 4.340 -0.003 0.000 0.278 69 L C -0.416 176.296 176.870 -0.264 0.000 1.023 69 L CA -0.462 54.286 54.840 -0.153 0.000 0.811 69 L CB 2.187 44.235 42.059 -0.018 0.000 1.249 69 L HN -0.141 nan 8.230 nan 0.000 0.431 70 T N 3.650 118.172 114.554 -0.054 0.000 2.991 70 T HA 0.509 4.857 4.350 -0.003 0.000 0.303 70 T C -0.891 173.905 174.700 0.160 0.000 1.015 70 T CA -0.297 61.831 62.100 0.047 0.000 1.007 70 T CB 1.804 70.658 68.868 -0.022 0.000 1.034 70 T HN 0.413 nan 8.240 nan 0.000 0.446 71 I N 3.728 124.483 120.570 0.308 0.000 2.465 71 I HA 0.733 4.901 4.170 -0.003 0.000 0.291 71 I C -0.392 175.799 176.117 0.124 0.000 1.014 71 I CA -0.248 61.141 61.300 0.149 0.000 1.093 71 I CB 1.591 39.635 38.000 0.073 0.000 1.267 71 I HN 0.806 nan 8.210 nan 0.000 0.431 72 T N 2.908 117.525 114.554 0.105 0.000 2.865 72 T HA 0.744 5.092 4.350 -0.003 0.000 0.294 72 T C -1.016 173.752 174.700 0.113 0.000 1.119 72 T CA -0.942 61.216 62.100 0.096 0.000 1.007 72 T CB 2.040 70.953 68.868 0.075 0.000 1.225 72 T HN 0.598 nan 8.240 nan 0.000 0.515 73 K N -0.350 120.112 120.400 0.103 0.000 2.477 73 K HA 0.741 5.059 4.320 -0.003 0.000 0.255 73 K C -1.867 174.790 176.600 0.095 0.000 0.952 73 K CA -0.694 55.666 56.287 0.123 0.000 0.826 73 K CB 1.873 34.452 32.500 0.133 0.000 1.331 73 K HN 0.575 nan 8.250 nan 0.000 0.437 74 D N 1.847 122.299 120.400 0.088 0.000 2.440 74 D HA 0.227 4.865 4.640 -0.003 0.000 0.252 74 D C -0.168 176.156 176.300 0.039 0.000 1.180 74 D CA -0.419 53.610 54.000 0.049 0.000 0.894 74 D CB 1.534 42.346 40.800 0.020 0.000 1.111 74 D HN 0.622 nan 8.370 nan 0.000 0.544 75 T N 1.325 115.912 114.554 0.055 0.000 2.665 75 T HA -0.155 4.193 4.350 -0.003 0.000 0.268 75 T C 1.858 176.560 174.700 0.003 0.000 1.035 75 T CA 1.596 63.728 62.100 0.053 0.000 1.151 75 T CB 0.037 68.940 68.868 0.059 0.000 0.862 75 T HN 0.349 nan 8.240 nan 0.000 0.438 76 S N 1.028 116.725 115.700 -0.005 0.000 2.402 76 S HA -0.086 4.381 4.470 -0.003 0.000 0.233 76 S C 1.729 176.293 174.600 -0.061 0.000 1.030 76 S CA 1.169 59.354 58.200 -0.024 0.000 1.003 76 S CB -0.145 63.046 63.200 -0.015 0.000 0.813 76 S HN 0.555 nan 8.310 nan 0.000 0.477 77 K N 0.307 120.656 120.400 -0.085 0.000 2.402 77 K HA 0.263 4.581 4.320 -0.003 0.000 0.204 77 K C -0.363 176.074 176.600 -0.272 0.000 1.056 77 K CA -0.192 56.012 56.287 -0.138 0.000 1.069 77 K CB 0.179 32.619 32.500 -0.100 0.000 0.888 77 K HN 0.262 nan 8.250 nan 0.000 0.546 78 N N 2.778 121.284 118.700 -0.324 0.000 2.696 78 N HA -0.204 4.534 4.740 -0.003 0.000 0.256 78 N C -1.299 173.606 175.510 -1.009 0.000 1.031 78 N CA 0.445 53.015 53.050 -0.800 0.000 0.730 78 N CB -0.421 37.429 38.487 -1.061 0.000 0.894 78 N HN 0.335 nan 8.380 nan 0.000 0.544 79 Q N -0.223 119.387 119.800 -0.316 0.000 2.379 79 Q HA 0.647 4.985 4.340 -0.003 0.000 0.278 79 Q C -1.048 175.059 176.000 0.179 0.000 1.068 79 Q CA -0.816 54.945 55.803 -0.070 0.000 0.816 79 Q CB 2.900 31.603 28.738 -0.059 0.000 1.387 79 Q HN 0.003 nan 8.270 nan 0.000 0.413 80 V N 1.621 121.702 119.914 0.278 0.000 2.604 80 V HA 0.535 4.653 4.120 -0.003 0.000 0.305 80 V C -0.600 175.705 176.094 0.350 0.000 1.043 80 V CA -0.704 61.779 62.300 0.304 0.000 0.888 80 V CB 2.030 34.043 31.823 0.318 0.000 0.995 80 V HN 0.534 nan 8.190 nan 0.000 0.429 81 V N 5.251 125.312 119.914 0.245 0.000 2.628 81 V HA 0.568 4.686 4.120 -0.003 0.000 0.306 81 V C -0.703 175.395 176.094 0.006 0.000 1.045 81 V CA -0.687 61.696 62.300 0.138 0.000 0.905 81 V CB 1.893 33.748 31.823 0.054 0.000 0.997 81 V HN 0.652 nan 8.190 nan 0.000 0.436 82 L N 5.373 126.427 121.223 -0.282 0.000 2.333 82 L HA 0.744 5.082 4.340 -0.003 0.000 0.280 82 L C -0.753 175.900 176.870 -0.363 0.000 1.004 82 L CA -0.085 54.456 54.840 -0.497 0.000 0.820 82 L CB 1.920 43.212 42.059 -1.279 0.000 1.247 82 L HN 0.441 nan 8.230 nan 0.000 0.416 83 V N 6.314 126.096 119.914 -0.221 0.000 2.378 83 V HA 0.485 4.603 4.120 -0.003 0.000 0.288 83 V C -0.137 175.863 176.094 -0.158 0.000 1.016 83 V CA -0.389 61.807 62.300 -0.173 0.000 0.840 83 V CB 1.466 33.225 31.823 -0.106 0.000 0.994 83 V HN 0.860 nan 8.190 nan 0.000 0.431 84 M N 5.767 125.265 119.600 -0.171 0.000 2.114 84 M HA 0.505 4.983 4.480 -0.003 0.000 0.332 84 M C 0.191 176.431 176.300 -0.100 0.000 1.014 84 M CA -0.228 54.996 55.300 -0.127 0.000 0.956 84 M CB 1.559 34.082 32.600 -0.129 0.000 1.551 84 M HN 0.845 nan 8.290 nan 0.000 0.427 85 T N 0.933 115.440 114.554 -0.078 0.000 2.881 85 T HA 0.504 4.852 4.350 -0.003 0.000 0.278 85 T C 0.586 175.258 174.700 -0.047 0.000 0.982 85 T CA -0.622 61.440 62.100 -0.063 0.000 0.989 85 T CB 1.052 69.884 68.868 -0.060 0.000 1.058 85 T HN 0.774 nan 8.240 nan 0.000 0.529 86 R N -0.081 120.395 120.500 -0.040 0.000 3.322 86 R HA -0.118 4.220 4.340 -0.003 0.000 0.253 86 R C 0.368 176.654 176.300 -0.023 0.000 0.987 86 R CA 0.643 56.725 56.100 -0.030 0.000 0.666 86 R CB -2.660 27.624 30.300 -0.026 0.000 1.072 86 R HN 0.938 nan 8.270 nan 0.000 0.447 87 V N -1.070 118.829 119.914 -0.026 0.000 3.051 87 V HA 0.634 4.752 4.120 -0.003 0.000 0.306 87 V C 0.919 177.009 176.094 -0.007 0.000 1.083 87 V CA 0.154 62.447 62.300 -0.013 0.000 1.104 87 V CB 1.965 33.776 31.823 -0.020 0.000 1.027 87 V HN 0.499 nan 8.190 nan 0.000 0.483 88 S N 1.327 117.030 115.700 0.006 0.000 2.651 88 S HA 0.660 5.128 4.470 -0.003 0.000 0.279 88 S C -2.275 172.334 174.600 0.014 0.000 1.148 88 S CA -1.227 56.974 58.200 0.002 0.000 0.837 88 S CB 1.504 64.705 63.200 0.001 0.000 1.138 88 S HN 0.467 nan 8.310 nan 0.000 0.478 89 P HA -0.133 nan 4.420 nan 0.000 0.217 89 P C 1.697 179.015 177.300 0.030 0.000 1.148 89 P CA 1.686 64.792 63.100 0.011 0.000 0.834 89 P CB -0.328 31.364 31.700 -0.013 0.000 0.783 90 V N -3.465 116.466 119.914 0.028 0.000 3.078 90 V HA -0.128 3.990 4.120 -0.003 0.000 0.265 90 V C 1.278 177.407 176.094 0.059 0.000 1.122 90 V CA 1.877 64.200 62.300 0.037 0.000 1.141 90 V CB -1.197 30.644 31.823 0.030 0.000 0.735 90 V HN 0.047 nan 8.190 nan 0.000 0.498 91 D N 1.306 121.751 120.400 0.076 0.000 2.339 91 D HA 0.054 4.692 4.640 -0.003 0.000 0.217 91 D C 1.236 177.649 176.300 0.189 0.000 1.050 91 D CA 1.019 55.097 54.000 0.131 0.000 0.856 91 D CB 0.215 41.091 40.800 0.127 0.000 0.922 91 D HN 0.738 nan 8.370 nan 0.000 0.518 92 T N -0.485 114.151 114.554 0.136 0.000 2.853 92 T HA 0.491 4.839 4.350 -0.003 0.000 0.298 92 T C 0.049 174.838 174.700 0.150 0.000 0.978 92 T CA -0.410 61.786 62.100 0.160 0.000 1.152 92 T CB 1.393 70.335 68.868 0.123 0.000 0.914 92 T HN 0.103 nan 8.240 nan 0.000 0.539 93 A N 3.068 126.008 122.820 0.200 0.000 2.456 93 A HA 0.626 4.944 4.320 -0.003 0.000 0.294 93 A C -0.249 177.385 177.584 0.082 0.000 1.057 93 A CA -1.109 50.965 52.037 0.062 0.000 0.623 93 A CB 0.474 19.399 19.000 -0.124 0.000 1.338 93 A HN 0.803 nan 8.150 nan 0.000 0.464 94 T N 1.324 115.833 114.554 -0.074 0.000 2.767 94 T HA 0.581 4.929 4.350 -0.003 0.000 0.288 94 T C -1.363 173.119 174.700 -0.364 0.000 0.963 94 T CA 0.537 62.532 62.100 -0.175 0.000 1.019 94 T CB -0.072 68.615 68.868 -0.301 0.000 0.923 94 T HN 0.324 nan 8.240 nan 0.000 0.468 95 Y N 2.739 122.880 120.300 -0.265 0.000 2.331 95 Y HA 0.564 5.113 4.550 -0.003 0.000 0.338 95 Y C -0.293 175.554 175.900 -0.089 0.000 0.992 95 Y CA -1.355 56.719 58.100 -0.044 0.000 1.121 95 Y CB 0.709 39.243 38.460 0.123 0.000 1.184 95 Y HN 0.533 nan 8.280 nan 0.000 0.469 96 F N 2.141 122.322 119.950 0.386 0.000 2.522 96 F HA 0.661 5.187 4.527 -0.001 0.000 0.324 96 F C -0.061 175.700 175.800 -0.065 0.000 1.077 96 F CA -1.218 56.926 58.000 0.240 0.000 0.944 96 F CB 1.288 40.526 39.000 0.397 0.000 1.175 96 F HN 0.494 nan 8.300 nan 0.000 0.468 97 c N 0.888 119.353 118.600 -0.224 0.000 2.456 97 c HA 1.015 5.583 4.570 -0.003 0.000 0.325 97 c C -0.317 173.454 174.090 -0.532 0.000 1.217 97 c CA -0.695 55.138 56.329 -0.827 0.000 1.687 97 c CB 0.418 42.069 42.510 -1.432 0.000 2.270 97 c HN 1.133 nan 8.230 nan 0.000 0.499 98 A N 1.474 123.892 122.820 -0.670 0.000 2.532 98 A HA 0.805 5.123 4.320 -0.003 0.000 0.290 98 A C -1.176 176.112 177.584 -0.493 0.000 1.143 98 A CA -0.345 51.290 52.037 -0.669 0.000 0.728 98 A CB 1.194 19.381 19.000 -1.355 0.000 1.317 98 A HN 1.185 nan 8.150 nan 0.000 0.414 99 H N 1.174 119.935 119.070 -0.514 0.000 2.463 99 H HA 0.609 5.162 4.556 -0.004 0.000 0.332 99 H C -0.812 174.246 175.328 -0.450 0.000 1.127 99 H CA -0.317 55.398 56.048 -0.554 0.000 1.238 99 H CB 1.091 30.445 29.762 -0.681 0.000 1.478 99 H HN 0.706 nan 8.280 nan 0.000 0.499 100 R N 4.698 124.633 120.500 -0.941 0.000 2.451 100 R HA 0.289 4.627 4.340 -0.003 0.000 0.307 100 R C -0.400 175.490 176.300 -0.682 0.000 0.965 100 R CA -0.790 54.973 56.100 -0.562 0.000 0.865 100 R CB 1.027 31.128 30.300 -0.333 0.000 1.174 100 R HN 0.749 nan 8.270 nan 0.000 0.455 101 R N 1.361 121.671 120.500 -0.318 0.000 2.679 101 R HA 0.086 4.424 4.340 -0.003 0.000 0.268 101 R C 0.580 176.780 176.300 -0.168 0.000 1.044 101 R CA 0.500 56.509 56.100 -0.151 0.000 1.105 101 R CB 0.539 30.837 30.300 -0.004 0.000 0.989 101 R HN 0.708 nan 8.270 nan 0.000 0.447 102 G N 1.749 110.467 108.800 -0.137 0.000 2.537 102 G HA2 0.170 4.128 3.960 -0.003 0.000 0.273 102 G HA3 0.170 4.128 3.960 -0.003 0.000 0.273 102 G C -1.505 173.311 174.900 -0.139 0.000 1.189 102 G CA -1.143 43.844 45.100 -0.188 0.000 0.881 102 G HN 0.430 nan 8.290 nan 0.000 0.535 103 P HA -0.077 nan 4.420 nan 0.000 0.222 103 P C 0.768 178.106 177.300 0.063 0.000 1.153 103 P CA 1.712 64.766 63.100 -0.077 0.000 0.798 103 P CB -0.094 31.535 31.700 -0.120 0.000 0.796 104 T N -2.029 112.632 114.554 0.178 0.000 3.946 104 T HA -0.229 4.119 4.350 -0.003 0.000 0.356 104 T C 0.504 175.314 174.700 0.183 0.000 0.758 104 T CA 0.972 63.204 62.100 0.220 0.000 1.911 104 T CB -3.168 65.768 68.868 0.113 0.000 1.835 104 T HN 0.723 nan 8.240 nan 0.000 0.807 105 T N -0.987 113.732 114.554 0.274 0.000 0.591 105 T HA -0.328 4.020 4.350 -0.003 0.000 0.768 105 T C 1.036 175.785 174.700 0.082 0.000 0.989 105 T CA 0.864 63.057 62.100 0.155 0.000 4.034 105 T CB -1.056 67.843 68.868 0.053 0.000 2.282 105 T HN 0.924 nan 8.240 nan 0.000 0.399 106 L N 1.109 122.360 121.223 0.047 0.000 2.700 106 L HA 0.178 4.516 4.340 -0.003 0.000 0.240 106 L C 3.033 179.918 176.870 0.024 0.000 1.162 106 L CA 0.775 55.632 54.840 0.029 0.000 0.874 106 L CB -1.126 40.943 42.059 0.016 0.000 1.001 106 L HN 0.869 nan 8.230 nan 0.000 0.447 107 A N 0.244 123.082 122.820 0.031 0.000 2.131 107 A HA 0.181 4.499 4.320 -0.003 0.000 0.220 107 A C 1.138 178.736 177.584 0.023 0.000 1.158 107 A CA 1.516 53.568 52.037 0.026 0.000 0.665 107 A CB -0.225 18.795 19.000 0.033 0.000 0.795 107 A HN 0.449 nan 8.150 nan 0.000 0.460 108 A N -3.256 119.579 122.820 0.025 0.000 2.566 108 A HA 0.633 4.950 4.320 -0.003 0.000 0.290 108 A C 0.148 177.742 177.584 0.016 0.000 1.071 108 A CA -0.031 52.017 52.037 0.018 0.000 0.658 108 A CB -0.297 18.714 19.000 0.018 0.000 1.285 108 A HN 1.345 nan 8.150 nan 0.000 0.427 109 A N 0.102 122.928 122.820 0.010 0.000 2.711 109 A HA 0.475 4.793 4.320 -0.003 0.000 0.242 109 A C 1.032 178.617 177.584 0.002 0.000 1.607 109 A CA 0.949 52.989 52.037 0.005 0.000 1.370 109 A CB -1.364 17.637 19.000 0.001 0.000 0.934 109 A HN 2.064 nan 8.150 nan 0.000 0.628 110 A N -0.814 122.010 122.820 0.007 0.000 2.507 110 A HA 0.605 4.923 4.320 -0.003 0.000 0.270 110 A C 1.651 179.230 177.584 -0.009 0.000 1.318 110 A CA 0.713 52.749 52.037 -0.001 0.000 0.924 110 A CB -0.396 18.608 19.000 0.007 0.000 1.061 110 A HN 0.825 nan 8.150 nan 0.000 0.516 111 A N 0.407 123.226 122.820 -0.003 0.000 1.909 111 A HA 0.392 4.710 4.320 -0.003 0.000 0.215 111 A C 2.033 179.597 177.584 -0.034 0.000 1.392 111 A CA 1.185 53.217 52.037 -0.008 0.000 0.599 111 A CB -0.960 18.043 19.000 0.005 0.000 1.029 111 A HN 1.131 nan 8.150 nan 0.000 0.480 112 A N -1.591 121.212 122.820 -0.029 0.000 2.337 112 A HA 0.661 4.978 4.320 -0.003 0.000 0.227 112 A C 0.789 178.352 177.584 -0.034 0.000 1.259 112 A CA 1.043 53.057 52.037 -0.038 0.000 0.870 112 A CB -0.841 18.140 19.000 -0.032 0.000 0.927 112 A HN 1.316 nan 8.150 nan 0.000 0.497 113 A N -2.233 120.569 122.820 -0.029 0.000 3.065 113 A HA 0.847 5.165 4.320 -0.003 0.000 0.293 113 A C 0.792 178.363 177.584 -0.022 0.000 1.213 113 A CA 0.023 52.046 52.037 -0.024 0.000 0.667 113 A CB -0.335 18.656 19.000 -0.016 0.000 1.412 113 A HN 2.049 nan 8.150 nan 0.000 0.601 114 G N -1.080 107.711 108.800 -0.015 0.000 2.642 114 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.231 114 G HA3 -0.097 3.861 3.960 -0.003 0.000 0.231 114 G C -1.514 173.378 174.900 -0.014 0.000 1.338 114 G CA 0.183 45.277 45.100 -0.011 0.000 0.883 114 G HN 0.989 nan 8.290 nan 0.000 0.570 115 P HA -0.017 nan 4.420 nan 0.000 0.231 115 P C 1.856 179.142 177.300 -0.024 0.000 1.158 115 P CA 1.953 65.047 63.100 -0.010 0.000 0.763 115 P CB -0.336 31.362 31.700 -0.002 0.000 0.805 116 V N -3.203 116.688 119.914 -0.039 0.000 3.041 116 V HA 0.085 4.203 4.120 -0.003 0.000 0.260 116 V C 0.990 177.056 176.094 -0.046 0.000 1.105 116 V CA 0.908 63.172 62.300 -0.059 0.000 1.125 116 V CB -1.459 30.317 31.823 -0.080 0.000 0.730 116 V HN -0.052 nan 8.190 nan 0.000 0.479 117 N N 2.866 121.546 118.700 -0.033 0.000 3.254 117 N HA 0.658 5.396 4.740 -0.003 0.000 0.308 117 N C -0.003 175.501 175.510 -0.010 0.000 1.281 117 N CA 1.014 54.048 53.050 -0.027 0.000 1.212 117 N CB 0.513 38.984 38.487 -0.026 0.000 1.478 117 N HN 0.854 nan 8.380 nan 0.000 0.548 118 A N 0.249 123.065 122.820 -0.006 0.000 2.479 118 A HA 0.356 4.674 4.320 -0.003 0.000 0.297 118 A C -1.549 176.044 177.584 0.015 0.000 0.967 118 A CA -0.704 51.349 52.037 0.027 0.000 0.606 118 A CB 0.584 19.609 19.000 0.042 0.000 1.382 118 A HN 0.092 nan 8.150 nan 0.000 0.457 119 M N 2.866 122.507 119.600 0.070 0.000 2.131 119 M HA 0.219 4.697 4.480 -0.003 0.000 0.345 119 M C 0.501 176.883 176.300 0.137 0.000 1.060 119 M CA -0.466 54.819 55.300 -0.026 0.000 1.011 119 M CB 0.378 32.865 32.600 -0.189 0.000 1.328 119 M HN 0.913 nan 8.290 nan 0.000 0.396 120 D N 1.756 122.208 120.400 0.087 0.000 2.178 120 D HA -0.039 4.599 4.640 -0.003 0.000 0.202 120 D C 0.238 176.640 176.300 0.169 0.000 0.974 120 D CA 0.940 55.017 54.000 0.128 0.000 0.841 120 D CB 0.316 41.158 40.800 0.069 0.000 0.953 120 D HN 0.298 nan 8.370 nan 0.000 0.478 121 V N 0.084 120.060 119.914 0.104 0.000 2.588 121 V HA 0.404 4.522 4.120 -0.003 0.000 0.304 121 V C -1.154 175.004 176.094 0.105 0.000 1.042 121 V CA -1.020 61.355 62.300 0.126 0.000 0.877 121 V CB 1.644 33.452 31.823 -0.024 0.000 0.996 121 V HN 0.061 nan 8.190 nan 0.000 0.425 122 W N 1.787 123.067 121.300 -0.034 0.000 2.706 122 W HA 0.770 5.427 4.660 -0.005 0.000 0.346 122 W C 0.674 177.214 176.519 0.035 0.000 1.071 122 W CA -0.552 56.778 57.345 -0.024 0.000 1.206 122 W CB 1.601 31.004 29.460 -0.094 0.000 1.413 122 W HN 0.777 nan 8.180 nan 0.000 0.542 123 G N 0.399 109.376 108.800 0.294 0.000 2.580 123 G HA2 0.250 4.208 3.960 -0.003 0.000 0.278 123 G HA3 0.250 4.208 3.960 -0.003 0.000 0.278 123 G C 0.608 175.726 174.900 0.363 0.000 1.212 123 G CA -0.452 44.799 45.100 0.251 0.000 0.939 123 G HN 0.641 nan 8.290 nan 0.000 0.513 124 Q N -0.495 119.467 119.800 0.270 0.000 2.224 124 Q HA 0.242 4.579 4.340 -0.003 0.000 0.203 124 Q C 1.068 177.286 176.000 0.363 0.000 0.970 124 Q CA 0.696 56.664 55.803 0.275 0.000 0.865 124 Q CB -0.232 28.605 28.738 0.165 0.000 0.922 124 Q HN 1.515 nan 8.270 nan 0.000 0.445 125 G N 1.312 110.279 108.800 0.277 0.000 2.719 125 G HA2 -0.139 3.818 3.960 -0.003 0.000 0.686 125 G HA3 -0.139 3.818 3.960 -0.003 0.000 0.686 125 G C -1.266 173.607 174.900 -0.045 0.000 1.201 125 G CA -0.273 44.796 45.100 -0.052 0.000 0.768 125 G HN 0.429 nan 8.290 nan 0.000 0.629 126 I N 1.082 121.625 120.570 -0.044 0.000 2.509 126 I HA 0.662 4.830 4.170 -0.003 0.000 0.293 126 I C 0.399 176.532 176.117 0.026 0.000 1.020 126 I CA -0.795 60.519 61.300 0.024 0.000 1.088 126 I CB 1.797 39.842 38.000 0.075 0.000 1.267 126 I HN 0.612 nan 8.210 nan 0.000 0.430 127 T N 6.653 121.223 114.554 0.027 0.000 2.780 127 T HA 0.379 4.727 4.350 -0.003 0.000 0.294 127 T C -0.411 174.333 174.700 0.072 0.000 0.949 127 T CA -0.252 61.880 62.100 0.052 0.000 1.074 127 T CB 0.940 69.830 68.868 0.036 0.000 0.910 127 T HN 0.311 nan 8.240 nan 0.000 0.501 128 V N 4.316 124.304 119.914 0.124 0.000 2.444 128 V HA 0.427 4.545 4.120 -0.003 0.000 0.294 128 V C 0.217 176.387 176.094 0.127 0.000 1.022 128 V CA -0.809 61.543 62.300 0.087 0.000 0.850 128 V CB 1.949 33.771 31.823 -0.002 0.000 0.992 128 V HN 0.919 nan 8.190 nan 0.000 0.426 129 T N 6.040 120.665 114.554 0.118 0.000 2.794 129 T HA 0.670 5.018 4.350 -0.003 0.000 0.280 129 T C -0.457 174.333 174.700 0.150 0.000 0.987 129 T CA -0.216 61.981 62.100 0.161 0.000 0.993 129 T CB 1.301 70.296 68.868 0.212 0.000 0.939 129 T HN 0.314 nan 8.240 nan 0.000 0.449 130 I N 3.018 123.662 120.570 0.122 0.000 2.359 130 I HA 0.528 4.696 4.170 -0.003 0.000 0.284 130 I C 0.182 176.330 176.117 0.053 0.000 1.018 130 I CA 0.061 61.406 61.300 0.074 0.000 1.173 130 I CB 1.182 39.209 38.000 0.045 0.000 1.326 130 I HN 0.534 nan 8.210 nan 0.000 0.462 131 S N 2.865 118.586 115.700 0.035 0.000 2.537 131 S HA 0.444 4.912 4.470 -0.003 0.000 0.270 131 S C 0.444 174.936 174.600 -0.180 0.000 1.142 131 S CA -0.288 57.853 58.200 -0.097 0.000 0.870 131 S CB 1.350 64.455 63.200 -0.159 0.000 1.112 131 S HN 0.547 nan 8.310 nan 0.000 0.466 132 S N 1.851 117.425 115.700 -0.211 0.000 2.660 132 S HA 0.240 4.708 4.470 -0.003 0.000 0.227 132 S C 0.483 174.921 174.600 -0.270 0.000 0.948 132 S CA -0.300 57.790 58.200 -0.184 0.000 0.948 132 S CB -0.352 62.772 63.200 -0.127 0.000 0.779 132 S HN 0.629 nan 8.310 nan 0.000 0.487 133 T N 2.723 116.974 114.554 -0.506 0.000 2.904 133 T HA 0.449 4.797 4.350 -0.003 0.000 0.290 133 T C 0.198 174.586 174.700 -0.520 0.000 1.018 133 T CA -0.233 61.486 62.100 -0.634 0.000 1.075 133 T CB 1.345 69.555 68.868 -1.096 0.000 0.986 133 T HN 0.282 nan 8.240 nan 0.000 0.523 134 S N 0.961 116.514 115.700 -0.245 0.000 2.690 134 S HA 0.386 4.854 4.470 -0.003 0.000 0.291 134 S C 0.254 174.929 174.600 0.124 0.000 1.138 134 S CA -0.861 57.316 58.200 -0.039 0.000 1.013 134 S CB 0.978 64.172 63.200 -0.009 0.000 1.053 134 S HN 0.715 nan 8.310 nan 0.000 0.539 135 T N 2.936 117.624 114.554 0.222 0.000 2.792 135 T HA 0.118 4.466 4.350 -0.003 0.000 0.286 135 T C -0.023 174.829 174.700 0.253 0.000 0.970 135 T CA 0.654 62.942 62.100 0.314 0.000 1.187 135 T CB -0.390 68.611 68.868 0.223 0.000 0.915 135 T HN 0.397 nan 8.240 nan 0.000 0.529 136 K N 2.356 122.942 120.400 0.311 0.000 2.482 136 K HA 0.555 4.873 4.320 -0.003 0.000 0.251 136 K C 0.286 176.971 176.600 0.141 0.000 0.936 136 K CA -0.754 55.650 56.287 0.194 0.000 0.791 136 K CB 1.593 34.174 32.500 0.135 0.000 1.213 136 K HN 0.678 nan 8.250 nan 0.000 0.428 137 G N 3.648 112.514 108.800 0.109 0.000 2.569 137 G HA2 0.303 4.261 3.960 -0.003 0.000 0.249 137 G HA3 0.303 4.261 3.960 -0.003 0.000 0.249 137 G C -2.381 172.493 174.900 -0.044 0.000 1.216 137 G CA -0.919 44.199 45.100 0.028 0.000 0.845 137 G HN 0.460 nan 8.290 nan 0.000 0.568 138 P HA 0.313 nan 4.420 nan 0.000 0.278 138 P C -0.656 176.574 177.300 -0.115 0.000 1.266 138 P CA -0.488 62.575 63.100 -0.061 0.000 0.807 138 P CB 1.627 33.238 31.700 -0.149 0.000 1.094 139 S N -0.181 115.417 115.700 -0.169 0.000 2.449 139 S HA 0.392 4.860 4.470 -0.003 0.000 0.310 139 S C -0.267 173.970 174.600 -0.605 0.000 1.096 139 S CA -0.598 57.368 58.200 -0.390 0.000 1.095 139 S CB 0.869 63.821 63.200 -0.412 0.000 1.007 139 S HN 0.176 nan 8.310 nan 0.000 0.474 140 V N 4.839 124.399 119.914 -0.589 0.000 2.347 140 V HA 0.506 4.624 4.120 -0.003 0.000 0.280 140 V C -0.966 174.847 176.094 -0.468 0.000 1.021 140 V CA -0.504 61.532 62.300 -0.441 0.000 0.847 140 V CB 0.111 31.794 31.823 -0.234 0.000 0.990 140 V HN 0.704 nan 8.190 nan 0.000 0.444 141 F N 6.314 126.284 119.950 0.033 0.000 2.470 141 F HA 0.678 5.203 4.527 -0.004 0.000 0.329 141 F C -2.010 173.825 175.800 0.059 0.000 1.072 141 F CA -2.867 55.158 58.000 0.041 0.000 0.989 141 F CB 1.585 40.611 39.000 0.043 0.000 1.193 141 F HN 0.274 nan 8.300 nan 0.000 0.481 142 P HA 0.335 nan 4.420 nan 0.000 0.281 142 P C -1.105 176.302 177.300 0.179 0.000 1.249 142 P CA -0.285 62.936 63.100 0.200 0.000 0.810 142 P CB 1.707 33.506 31.700 0.164 0.000 1.008 143 L N 1.802 123.129 121.223 0.173 0.000 2.384 143 L HA 0.457 4.795 4.340 -0.003 0.000 0.261 143 L C 0.583 177.515 176.870 0.104 0.000 1.024 143 L CA -0.841 54.075 54.840 0.128 0.000 0.899 143 L CB 1.060 43.202 42.059 0.137 0.000 1.243 143 L HN 0.379 nan 8.230 nan 0.000 0.449 144 A N 5.087 127.957 122.820 0.083 0.000 2.440 144 A HA 0.662 4.980 4.320 -0.003 0.000 0.251 144 A C -1.987 175.619 177.584 0.035 0.000 1.089 144 A CA -0.717 51.359 52.037 0.066 0.000 0.779 144 A CB -0.082 18.956 19.000 0.063 0.000 1.022 144 A HN 0.430 nan 8.150 nan 0.000 0.492 145 P HA 0.664 nan 4.420 nan 0.000 0.321 145 P C -0.218 177.086 177.300 0.007 0.000 1.304 145 P CA -0.365 62.732 63.100 -0.004 0.000 0.759 145 P CB 1.694 33.370 31.700 -0.040 0.000 1.385 152 G N 0.924 109.725 108.800 0.001 0.000 2.569 152 G HA2 0.572 4.530 3.960 -0.003 0.000 0.249 152 G HA3 0.572 4.530 3.960 -0.003 0.000 0.249 152 G C 0.362 175.261 174.900 -0.001 0.000 1.216 152 G CA 0.413 45.513 45.100 -0.000 0.000 0.845 152 G HN 0.952 nan 8.290 nan 0.000 0.568 153 G N -1.579 107.218 108.800 -0.004 0.000 2.871 153 G HA2 0.698 4.656 3.960 -0.003 0.000 0.282 153 G HA3 0.698 4.656 3.960 -0.003 0.000 0.282 153 G C -0.064 174.827 174.900 -0.015 0.000 1.212 153 G CA 1.015 46.111 45.100 -0.007 0.000 0.812 153 G HN 2.046 nan 8.290 nan 0.000 0.547 154 T N -2.714 111.825 114.554 -0.024 0.000 1.247 154 T HA 0.392 4.739 4.350 -0.003 0.000 0.692 154 T C -0.203 174.471 174.700 -0.044 0.000 0.971 154 T CA 0.841 62.918 62.100 -0.038 0.000 3.665 154 T CB -1.853 66.997 68.868 -0.030 0.000 2.085 154 T HN 2.343 nan 8.240 nan 0.000 0.386 155 A N 2.983 125.763 122.820 -0.068 0.000 2.374 155 A HA 1.016 5.334 4.320 -0.003 0.000 0.317 155 A C 0.313 177.830 177.584 -0.112 0.000 1.094 155 A CA -0.570 51.425 52.037 -0.071 0.000 0.765 155 A CB 1.907 20.869 19.000 -0.064 0.000 1.268 155 A HN 2.309 nan 8.150 nan 0.000 0.438 156 A N 0.836 123.602 122.820 -0.090 0.000 2.325 156 A HA 0.829 5.146 4.320 -0.003 0.000 0.333 156 A C -0.581 176.934 177.584 -0.115 0.000 1.155 156 A CA -0.379 51.593 52.037 -0.109 0.000 0.814 156 A CB 0.494 19.466 19.000 -0.047 0.000 1.206 156 A HN 2.048 nan 8.150 nan 0.000 0.482 157 L N -0.819 120.301 121.223 -0.172 0.000 2.479 157 L HA 1.074 5.412 4.340 -0.003 0.000 0.255 157 L C -0.089 176.721 176.870 -0.101 0.000 1.026 157 L CA 0.068 54.835 54.840 -0.121 0.000 0.842 157 L CB 1.504 43.455 42.059 -0.179 0.000 1.444 157 L HN 1.392 nan 8.230 nan 0.000 0.409 158 G N -1.161 107.707 108.800 0.113 0.000 2.427 158 G HA2 0.561 4.519 3.960 -0.003 0.000 0.306 158 G HA3 0.561 4.519 3.960 -0.003 0.000 0.306 158 G C -2.015 173.170 174.900 0.475 0.000 1.280 158 G CA -0.297 45.007 45.100 0.341 0.000 0.837 158 G HN 0.828 nan 8.290 nan 0.000 0.482 159 c N -0.492 118.384 118.600 0.461 0.000 2.547 159 c HA 0.715 5.283 4.570 -0.003 0.000 0.313 159 c C -0.593 173.624 174.090 0.212 0.000 1.191 159 c CA -0.564 55.921 56.329 0.260 0.000 1.474 159 c CB 0.888 43.451 42.510 0.088 0.000 2.081 159 c HN 0.778 nan 8.230 nan 0.000 0.476 160 L N 4.460 125.799 121.223 0.194 0.000 2.262 160 L HA 0.632 4.970 4.340 -0.003 0.000 0.288 160 L C -0.546 176.408 176.870 0.140 0.000 1.035 160 L CA 0.173 55.135 54.840 0.204 0.000 0.820 160 L CB 1.013 43.238 42.059 0.277 0.000 1.204 160 L HN 0.512 nan 8.230 nan 0.000 0.424 161 V N 6.094 126.080 119.914 0.120 0.000 2.288 161 V HA 0.394 4.512 4.120 -0.003 0.000 0.266 161 V C 0.266 176.478 176.094 0.198 0.000 1.048 161 V CA -0.548 61.785 62.300 0.056 0.000 0.842 161 V CB 0.494 32.306 31.823 -0.018 0.000 1.064 161 V HN 0.752 nan 8.190 nan 0.000 0.472 162 K N 2.643 123.137 120.400 0.157 0.000 2.221 162 K HA 0.414 4.732 4.320 -0.003 0.000 0.243 162 K C -0.427 176.297 176.600 0.206 0.000 0.968 162 K CA -0.610 55.813 56.287 0.227 0.000 0.846 162 K CB 1.059 33.727 32.500 0.280 0.000 1.141 162 K HN 0.586 nan 8.250 nan 0.000 0.434 163 D N 1.743 122.242 120.400 0.166 0.000 2.737 163 D HA -0.229 4.409 4.640 -0.003 0.000 0.238 163 D C -1.086 175.293 176.300 0.131 0.000 1.157 163 D CA 1.265 55.327 54.000 0.103 0.000 0.694 163 D CB -1.473 39.383 40.800 0.095 0.000 1.021 163 D HN 0.476 nan 8.370 nan 0.000 0.420 164 Y N -1.655 118.674 120.300 0.049 0.000 2.630 164 Y HA 0.820 5.368 4.550 -0.004 0.000 0.337 164 Y C -0.849 175.171 175.900 0.202 0.000 1.051 164 Y CA -1.854 56.213 58.100 -0.056 0.000 1.121 164 Y CB 1.554 39.795 38.460 -0.365 0.000 1.299 164 Y HN -0.048 nan 8.280 nan 0.000 0.498 165 F N 2.418 122.441 119.950 0.120 0.000 2.680 165 F HA 0.555 5.079 4.527 -0.003 0.000 0.315 165 F C -3.124 172.919 175.800 0.406 0.000 1.099 165 F CA -1.673 56.481 58.000 0.255 0.000 1.033 165 F CB 2.136 41.208 39.000 0.121 0.000 1.285 165 F HN 0.485 nan 8.300 nan 0.000 0.457 166 P HA 0.284 nan 4.420 nan 0.000 0.314 166 P C -0.942 176.294 177.300 -0.107 0.000 1.306 166 P CA -0.283 62.377 63.100 -0.734 0.000 0.782 166 P CB 1.350 32.548 31.700 -0.838 0.000 1.337 167 E N 0.221 120.202 120.200 -0.365 0.000 2.409 167 E HA 0.198 4.546 4.350 -0.003 0.000 0.257 167 E C -1.703 174.834 176.600 -0.106 0.000 1.150 167 E CA -0.785 55.464 56.400 -0.252 0.000 0.942 167 E CB -0.236 29.184 29.700 -0.467 0.000 0.979 167 E HN 0.435 nan 8.360 nan 0.000 0.447 168 P HA 0.419 nan 4.420 nan 0.000 0.309 168 P C -1.094 176.206 177.300 -0.000 0.000 1.302 168 P CA -0.580 62.497 63.100 -0.038 0.000 0.835 168 P CB 1.659 33.322 31.700 -0.062 0.000 1.324 169 V N -0.868 119.005 119.914 -0.068 0.000 3.049 169 V HA 0.675 4.793 4.120 -0.003 0.000 0.309 169 V C -1.060 174.965 176.094 -0.115 0.000 1.148 169 V CA -0.416 61.793 62.300 -0.150 0.000 0.990 169 V CB 2.178 33.719 31.823 -0.470 0.000 1.039 169 V HN 0.954 nan 8.190 nan 0.000 0.430 170 T N 2.078 116.565 114.554 -0.111 0.000 2.863 170 T HA 0.844 5.192 4.350 -0.003 0.000 0.285 170 T C -1.091 173.550 174.700 -0.099 0.000 1.009 170 T CA -0.678 61.374 62.100 -0.081 0.000 0.989 170 T CB 1.599 70.428 68.868 -0.065 0.000 1.004 170 T HN 0.743 nan 8.240 nan 0.000 0.455 171 V N 2.673 122.543 119.914 -0.073 0.000 2.638 171 V HA 0.816 4.934 4.120 -0.003 0.000 0.306 171 V C -0.068 175.977 176.094 -0.082 0.000 1.052 171 V CA -0.743 61.489 62.300 -0.112 0.000 0.885 171 V CB 1.767 33.549 31.823 -0.068 0.000 0.999 171 V HN 1.311 nan 8.190 nan 0.000 0.424 172 S N 2.395 117.990 115.700 -0.175 0.000 2.627 172 S HA 0.836 5.304 4.470 -0.003 0.000 0.283 172 S C -1.813 172.645 174.600 -0.237 0.000 1.127 172 S CA -0.827 57.330 58.200 -0.072 0.000 0.863 172 S CB 1.945 65.122 63.200 -0.037 0.000 1.121 172 S HN 0.525 nan 8.310 nan 0.000 0.479 173 W N 0.850 122.160 121.300 0.017 0.000 2.656 173 W HA 0.553 5.211 4.660 -0.004 0.000 0.327 173 W C -0.204 176.338 176.519 0.039 0.000 1.041 173 W CA -0.224 57.146 57.345 0.041 0.000 1.229 173 W CB 0.936 30.431 29.460 0.059 0.000 1.397 173 W HN 0.840 nan 8.180 nan 0.000 0.479 174 N N 1.915 120.747 118.700 0.221 0.000 2.725 174 N HA -0.239 4.499 4.740 -0.003 0.000 0.251 174 N C 0.144 175.693 175.510 0.066 0.000 1.031 174 N CA 1.643 54.770 53.050 0.128 0.000 0.720 174 N CB -1.673 36.902 38.487 0.146 0.000 0.930 174 N HN 0.531 nan 8.380 nan 0.000 0.543 175 S N -2.788 112.927 115.700 0.025 0.000 3.587 175 S HA -0.148 4.320 4.470 -0.003 0.000 0.337 175 S C 1.358 175.971 174.600 0.022 0.000 1.119 175 S CA 1.766 59.969 58.200 0.005 0.000 0.976 175 S CB -1.564 61.635 63.200 -0.001 0.000 0.922 175 S HN 1.674 nan 8.310 nan 0.000 0.503 176 G N -0.419 108.412 108.800 0.051 0.000 2.176 176 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.253 176 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.253 176 G C 0.859 175.796 174.900 0.062 0.000 0.979 176 G CA 0.903 46.036 45.100 0.056 0.000 0.641 176 G HN 1.720 nan 8.290 nan 0.000 0.530 177 A N -0.669 122.190 122.820 0.066 0.000 2.066 177 A HA 0.544 4.862 4.320 -0.003 0.000 0.218 177 A C 1.235 178.862 177.584 0.072 0.000 1.157 177 A CA 1.384 53.453 52.037 0.054 0.000 0.670 177 A CB 0.102 19.127 19.000 0.042 0.000 0.804 177 A HN 1.117 nan 8.150 nan 0.000 0.453 178 L N 0.739 122.034 121.223 0.120 0.000 2.298 178 L HA 0.381 4.719 4.340 -0.003 0.000 0.284 178 L C 0.912 177.848 176.870 0.110 0.000 1.013 178 L CA 0.292 55.207 54.840 0.126 0.000 0.824 178 L CB 1.778 43.962 42.059 0.208 0.000 1.221 178 L HN 0.413 nan 8.230 nan 0.000 0.418 179 T N -1.362 113.218 114.554 0.042 0.000 3.057 179 T HA 0.063 4.411 4.350 -0.003 0.000 0.254 179 T C 0.865 175.535 174.700 -0.050 0.000 0.965 179 T CA 0.058 62.167 62.100 0.015 0.000 0.978 179 T CB 0.179 69.056 68.868 0.015 0.000 1.169 179 T HN 0.411 nan 8.240 nan 0.000 0.489 180 S N 0.837 116.505 115.700 -0.054 0.000 2.537 180 S HA 0.437 4.905 4.470 -0.003 0.000 0.286 180 S C 1.659 176.167 174.600 -0.154 0.000 1.299 180 S CA 0.831 58.978 58.200 -0.089 0.000 1.067 180 S CB -0.398 62.768 63.200 -0.057 0.000 0.864 180 S HN 1.496 nan 8.310 nan 0.000 0.494 181 G N 2.875 111.545 108.800 -0.217 0.000 2.179 181 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.260 181 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.260 181 G C 0.137 174.772 174.900 -0.442 0.000 0.977 181 G CA 0.162 45.081 45.100 -0.301 0.000 0.641 181 G HN 1.013 nan 8.290 nan 0.000 0.533 182 V N 0.826 120.503 119.914 -0.394 0.000 2.555 182 V HA 0.493 4.611 4.120 -0.003 0.000 0.286 182 V C 0.326 176.176 176.094 -0.406 0.000 1.044 182 V CA -0.023 62.065 62.300 -0.354 0.000 1.026 182 V CB 1.132 32.862 31.823 -0.155 0.000 0.981 182 V HN 0.417 nan 8.190 nan 0.000 0.480 183 H N 1.642 120.628 119.070 -0.141 0.000 2.970 183 H HA 0.361 4.915 4.556 -0.004 0.000 0.315 183 H C -0.383 174.782 175.328 -0.271 0.000 0.992 183 H CA -0.442 55.440 56.048 -0.276 0.000 1.363 183 H CB 1.321 30.841 29.762 -0.403 0.000 1.532 183 H HN 0.611 nan 8.280 nan 0.000 0.514 184 T N 4.714 119.227 114.554 -0.069 0.000 2.753 184 T HA 0.200 4.548 4.350 -0.003 0.000 0.297 184 T C -0.111 174.552 174.700 -0.062 0.000 0.981 184 T CA -0.504 61.619 62.100 0.038 0.000 0.956 184 T CB -0.139 68.786 68.868 0.095 0.000 0.936 184 T HN 0.222 nan 8.240 nan 0.000 0.463 185 F N 5.065 125.086 119.950 0.119 0.000 2.418 185 F HA 0.342 4.867 4.527 -0.004 0.000 0.341 185 F C -1.305 174.548 175.800 0.088 0.000 1.120 185 F CA -2.291 55.762 58.000 0.089 0.000 1.232 185 F CB 0.105 39.153 39.000 0.080 0.000 1.175 185 F HN 0.338 nan 8.300 nan 0.000 0.569 186 P HA 0.146 nan 4.420 nan 0.000 0.269 186 P C -0.801 176.624 177.300 0.208 0.000 1.209 186 P CA -0.299 62.908 63.100 0.178 0.000 0.776 186 P CB 0.624 32.408 31.700 0.141 0.000 0.876 187 A N 2.714 125.647 122.820 0.189 0.000 2.366 187 A HA 0.458 4.776 4.320 -0.003 0.000 0.249 187 A C 0.301 178.031 177.584 0.243 0.000 1.084 187 A CA -0.333 51.846 52.037 0.236 0.000 0.794 187 A CB 0.074 19.224 19.000 0.250 0.000 1.034 187 A HN 0.477 nan 8.150 nan 0.000 0.491 188 V N -0.340 119.715 119.914 0.235 0.000 2.628 188 V HA 0.685 4.803 4.120 -0.003 0.000 0.306 188 V C -0.454 175.718 176.094 0.130 0.000 1.045 188 V CA -1.025 61.375 62.300 0.168 0.000 0.905 188 V CB 1.277 33.155 31.823 0.092 0.000 0.997 188 V HN 0.842 nan 8.190 nan 0.000 0.436 189 L N 4.433 125.665 121.223 0.015 0.000 2.278 189 L HA 0.490 4.828 4.340 -0.003 0.000 0.287 189 L C 0.370 177.154 176.870 -0.144 0.000 1.072 189 L CA 0.429 55.110 54.840 -0.265 0.000 0.819 189 L CB 0.793 42.659 42.059 -0.322 0.000 1.176 189 L HN 0.907 nan 8.230 nan 0.000 0.435 190 Q N 2.054 121.764 119.800 -0.151 0.000 2.317 190 Q HA 0.215 4.553 4.340 -0.003 0.000 0.229 190 Q C 1.250 177.196 176.000 -0.091 0.000 0.984 190 Q CA 0.266 56.019 55.803 -0.084 0.000 0.911 190 Q CB 0.735 29.437 28.738 -0.059 0.000 1.217 190 Q HN 0.807 nan 8.270 nan 0.000 0.501 191 S N -0.436 115.228 115.700 -0.060 0.000 2.465 191 S HA -0.182 4.286 4.470 -0.003 0.000 0.241 191 S C 1.703 176.261 174.600 -0.070 0.000 1.000 191 S CA 1.293 59.459 58.200 -0.057 0.000 0.964 191 S CB -0.372 62.805 63.200 -0.038 0.000 0.763 191 S HN 0.671 nan 8.310 nan 0.000 0.512 192 S N 0.452 116.107 115.700 -0.075 0.000 2.522 192 S HA 0.380 4.848 4.470 -0.003 0.000 0.227 192 S C 1.720 176.245 174.600 -0.124 0.000 0.986 192 S CA 0.569 58.720 58.200 -0.082 0.000 0.929 192 S CB -0.757 62.406 63.200 -0.062 0.000 0.769 192 S HN 1.484 nan 8.310 nan 0.000 0.529 193 G N 0.448 109.158 108.800 -0.150 0.000 2.176 193 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.253 193 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.253 193 G C -0.119 174.645 174.900 -0.227 0.000 0.979 193 G CA 0.258 45.231 45.100 -0.211 0.000 0.641 193 G HN 0.531 nan 8.290 nan 0.000 0.530 194 L N -0.066 121.055 121.223 -0.170 0.000 2.331 194 L HA 0.689 5.027 4.340 -0.003 0.000 0.275 194 L C 0.562 177.298 176.870 -0.223 0.000 1.022 194 L CA -1.501 53.276 54.840 -0.105 0.000 0.812 194 L CB 0.987 43.017 42.059 -0.048 0.000 1.257 194 L HN 0.074 nan 8.230 nan 0.000 0.435 195 Y N 0.515 120.643 120.300 -0.286 0.000 2.326 195 Y HA 0.417 4.965 4.550 -0.004 0.000 0.324 195 Y C 0.560 176.231 175.900 -0.381 0.000 1.291 195 Y CA 0.079 57.889 58.100 -0.484 0.000 1.348 195 Y CB 1.682 39.519 38.460 -1.037 0.000 1.294 195 Y HN 0.460 nan 8.280 nan 0.000 0.525 196 S N 2.379 118.133 115.700 0.090 0.000 2.592 196 S HA 0.684 5.152 4.470 -0.003 0.000 0.275 196 S C -1.950 172.813 174.600 0.273 0.000 1.169 196 S CA -0.695 57.635 58.200 0.216 0.000 0.958 196 S CB 0.211 63.494 63.200 0.137 0.000 1.095 196 S HN 0.609 nan 8.310 nan 0.000 0.471 197 L N 2.136 123.556 121.223 0.328 0.000 2.409 197 L HA 1.035 5.373 4.340 -0.003 0.000 0.255 197 L C -0.651 176.357 176.870 0.231 0.000 1.027 197 L CA -0.540 54.462 54.840 0.270 0.000 0.834 197 L CB 1.616 43.849 42.059 0.291 0.000 1.426 197 L HN 0.610 nan 8.230 nan 0.000 0.411 198 S N -0.095 115.757 115.700 0.252 0.000 2.568 198 S HA 0.878 5.346 4.470 -0.003 0.000 0.293 198 S C -0.598 174.244 174.600 0.404 0.000 1.089 198 S CA -0.486 57.876 58.200 0.270 0.000 0.945 198 S CB 1.522 64.827 63.200 0.175 0.000 1.077 198 S HN 1.054 nan 8.310 nan 0.000 0.485 199 S N 0.973 116.909 115.700 0.392 0.000 2.594 199 S HA 0.722 5.190 4.470 -0.003 0.000 0.296 199 S C -0.608 174.289 174.600 0.494 0.000 1.124 199 S CA -0.454 58.020 58.200 0.457 0.000 1.011 199 S CB 0.611 64.086 63.200 0.458 0.000 1.016 199 S HN 1.583 nan 8.310 nan 0.000 0.485 200 V N 2.305 122.417 119.914 0.330 0.000 3.126 200 V HA 1.018 5.136 4.120 -0.003 0.000 0.314 200 V C -0.776 175.177 176.094 -0.234 0.000 1.138 200 V CA -0.710 61.646 62.300 0.092 0.000 1.034 200 V CB 1.593 33.534 31.823 0.197 0.000 1.075 200 V HN 0.762 nan 8.190 nan 0.000 0.442 201 V N 0.952 120.597 119.914 -0.449 0.000 2.891 201 V HA 0.666 4.784 4.120 -0.003 0.000 0.304 201 V C -0.418 175.437 176.094 -0.399 0.000 1.171 201 V CA 0.451 62.425 62.300 -0.545 0.000 0.943 201 V CB 2.275 33.534 31.823 -0.940 0.000 1.037 201 V HN 1.409 nan 8.190 nan 0.000 0.427 202 T N 5.450 119.831 114.554 -0.288 0.000 2.837 202 T HA 0.761 5.109 4.350 -0.003 0.000 0.285 202 T C -0.690 173.875 174.700 -0.225 0.000 0.984 202 T CA 0.246 62.220 62.100 -0.209 0.000 1.049 202 T CB 0.880 69.678 68.868 -0.117 0.000 0.947 202 T HN 1.584 nan 8.240 nan 0.000 0.472 203 V N 2.828 122.611 119.914 -0.218 0.000 3.159 203 V HA 0.785 4.903 4.120 -0.003 0.000 0.308 203 V C -3.118 172.920 176.094 -0.093 0.000 1.190 203 V CA -3.027 59.171 62.300 -0.169 0.000 1.037 203 V CB 1.486 33.135 31.823 -0.289 0.000 1.060 203 V HN 0.598 nan 8.190 nan 0.000 0.437 204 P HA 0.209 nan 4.420 nan 0.000 0.267 204 P C 1.042 178.343 177.300 0.001 0.000 1.205 204 P CA 0.560 63.656 63.100 -0.008 0.000 0.765 204 P CB 1.073 32.782 31.700 0.014 0.000 0.828 205 S N 1.968 117.664 115.700 -0.005 0.000 2.383 205 S HA -0.209 4.259 4.470 -0.003 0.000 0.229 205 S C 1.837 176.452 174.600 0.025 0.000 1.030 205 S CA 1.756 59.957 58.200 0.003 0.000 1.002 205 S CB -1.496 61.704 63.200 -0.001 0.000 0.829 205 S HN 0.518 nan 8.310 nan 0.000 0.467 206 S N 2.401 118.116 115.700 0.025 0.000 2.442 206 S HA -0.103 4.365 4.470 -0.003 0.000 0.236 206 S C 1.947 176.576 174.600 0.049 0.000 1.007 206 S CA 1.124 59.343 58.200 0.031 0.000 0.965 206 S CB -1.003 62.210 63.200 0.023 0.000 0.773 206 S HN 0.847 nan 8.310 nan 0.000 0.504 207 S N 1.550 117.293 115.700 0.072 0.000 2.562 207 S HA 0.220 4.688 4.470 -0.003 0.000 0.221 207 S C 1.676 176.373 174.600 0.162 0.000 0.975 207 S CA 0.104 58.370 58.200 0.110 0.000 0.918 207 S CB -0.770 62.527 63.200 0.161 0.000 0.772 207 S HN 0.524 nan 8.310 nan 0.000 0.531 208 L N 1.276 122.587 121.223 0.147 0.000 2.042 208 L HA -0.002 4.336 4.340 -0.003 0.000 0.210 208 L C 2.939 179.879 176.870 0.118 0.000 1.076 208 L CA 1.393 56.333 54.840 0.167 0.000 0.749 208 L CB -1.222 40.893 42.059 0.094 0.000 0.893 208 L HN 0.540 nan 8.230 nan 0.000 0.432 209 G N -0.920 107.924 108.800 0.073 0.000 2.443 209 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.219 209 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.219 209 G C 1.650 176.570 174.900 0.034 0.000 1.131 209 G CA 1.326 46.455 45.100 0.049 0.000 0.775 209 G HN 0.484 nan 8.290 nan 0.000 0.547 210 T N -2.514 112.057 114.554 0.029 0.000 3.111 210 T HA 0.215 4.563 4.350 -0.003 0.000 0.236 210 T C 1.149 175.827 174.700 -0.037 0.000 0.984 210 T CA 0.115 62.215 62.100 0.001 0.000 1.195 210 T CB -0.110 68.757 68.868 -0.001 0.000 0.929 210 T HN 0.130 nan 8.240 nan 0.000 0.431 211 Q N 3.048 122.810 119.800 -0.063 0.000 2.395 211 Q HA 0.382 4.720 4.340 -0.003 0.000 0.271 211 Q C -0.199 175.590 176.000 -0.351 0.000 1.026 211 Q CA 0.337 56.002 55.803 -0.231 0.000 0.900 211 Q CB 0.706 29.262 28.738 -0.303 0.000 1.266 211 Q HN 0.696 nan 8.270 nan 0.000 0.430 212 T N 0.611 114.902 114.554 -0.438 0.000 2.855 212 T HA 0.636 4.984 4.350 -0.003 0.000 0.281 212 T C -1.126 173.283 174.700 -0.484 0.000 1.007 212 T CA -0.604 61.316 62.100 -0.300 0.000 1.009 212 T CB 0.607 69.405 68.868 -0.116 0.000 0.983 212 T HN 0.415 nan 8.240 nan 0.000 0.455 213 Y N 0.955 121.331 120.300 0.128 0.000 2.361 213 Y HA 0.626 5.174 4.550 -0.003 0.000 0.337 213 Y C 0.527 176.592 175.900 0.275 0.000 0.965 213 Y CA -0.811 57.428 58.100 0.232 0.000 1.091 213 Y CB 2.470 41.069 38.460 0.232 0.000 1.182 213 Y HN 0.996 nan 8.280 nan 0.000 0.450 214 T N 1.654 116.433 114.554 0.375 0.000 2.971 214 T HA 0.553 4.901 4.350 -0.003 0.000 0.304 214 T C -0.655 173.916 174.700 -0.215 0.000 1.038 214 T CA -0.771 61.392 62.100 0.105 0.000 1.007 214 T CB 0.197 69.079 68.868 0.024 0.000 1.055 214 T HN 0.884 nan 8.240 nan 0.000 0.451 215 c N 3.788 121.983 118.600 -0.675 0.000 2.388 215 c HA 0.735 5.303 4.570 -0.003 0.000 0.362 215 c C 0.132 173.891 174.090 -0.552 0.000 1.266 215 c CA -0.935 54.691 56.329 -1.171 0.000 2.028 215 c CB -1.194 40.429 42.510 -1.478 0.000 2.440 215 c HN 0.931 nan 8.230 nan 0.000 0.547 216 N N 1.927 120.352 118.700 -0.458 0.000 2.485 216 N HA 0.516 5.254 4.740 -0.003 0.000 0.243 216 N C -0.812 174.556 175.510 -0.237 0.000 0.987 216 N CA -0.391 52.503 53.050 -0.259 0.000 0.940 216 N CB 1.468 39.852 38.487 -0.172 0.000 1.122 216 N HN 0.647 nan 8.380 nan 0.000 0.509 217 V N 2.177 121.968 119.914 -0.206 0.000 2.472 217 V HA 0.365 4.483 4.120 -0.003 0.000 0.290 217 V C -0.023 175.992 176.094 -0.131 0.000 1.037 217 V CA -0.762 61.430 62.300 -0.180 0.000 0.908 217 V CB 1.285 32.994 31.823 -0.190 0.000 0.985 217 V HN 0.754 nan 8.190 nan 0.000 0.454 218 N N 1.999 120.629 118.700 -0.117 0.000 2.519 218 N HA 0.280 5.018 4.740 -0.003 0.000 0.286 218 N C -1.086 174.389 175.510 -0.058 0.000 1.079 218 N CA -0.564 52.438 53.050 -0.080 0.000 0.878 218 N CB 0.882 39.323 38.487 -0.077 0.000 1.375 218 N HN 0.916 nan 8.380 nan 0.000 0.514 219 H N 4.889 123.872 119.070 -0.145 0.000 2.683 219 H HA 0.178 4.731 4.556 -0.004 0.000 0.270 219 H C 0.367 175.650 175.328 -0.075 0.000 1.201 219 H CA -0.576 55.387 56.048 -0.142 0.000 1.277 219 H CB 0.757 30.430 29.762 -0.148 0.000 1.400 219 H HN 0.551 nan 8.280 nan 0.000 0.504 220 K N 3.451 123.686 120.400 -0.276 0.000 2.044 220 K HA -0.101 4.217 4.320 -0.003 0.000 0.210 220 K C -0.947 175.472 176.600 -0.301 0.000 1.049 220 K CA 0.904 57.052 56.287 -0.231 0.000 0.927 220 K CB -1.344 31.055 32.500 -0.168 0.000 0.713 220 K HN 0.521 nan 8.250 nan 0.000 0.443 221 P HA -0.149 nan 4.420 nan 0.000 0.218 221 P C 1.118 178.311 177.300 -0.177 0.000 1.150 221 P CA 1.862 64.752 63.100 -0.350 0.000 0.841 221 P CB -0.026 31.413 31.700 -0.435 0.000 0.784 222 S N -3.593 112.007 115.700 -0.167 0.000 2.578 222 S HA 0.127 4.595 4.470 -0.003 0.000 0.231 222 S C 0.461 175.088 174.600 0.044 0.000 0.994 222 S CA -0.440 57.810 58.200 0.084 0.000 0.956 222 S CB -0.871 62.527 63.200 0.331 0.000 0.870 222 S HN 0.018 nan 8.310 nan 0.000 0.494 223 N N 1.273 119.959 118.700 -0.024 0.000 2.727 223 N HA -0.117 4.621 4.740 -0.003 0.000 0.249 223 N C -1.085 174.429 175.510 0.008 0.000 1.048 223 N CA 1.302 54.342 53.050 -0.017 0.000 0.714 223 N CB -1.958 36.523 38.487 -0.010 0.000 0.959 223 N HN 0.509 nan 8.380 nan 0.000 0.544 224 T N 1.091 115.665 114.554 0.032 0.000 2.770 224 T HA 0.419 4.767 4.350 -0.003 0.000 0.283 224 T C 0.367 175.067 174.700 -0.000 0.000 0.988 224 T CA -0.467 61.654 62.100 0.034 0.000 0.957 224 T CB 1.841 70.756 68.868 0.078 0.000 0.930 224 T HN 0.034 nan 8.240 nan 0.000 0.443 225 K N 2.252 122.637 120.400 -0.025 0.000 2.345 225 K HA 0.756 5.074 4.320 -0.003 0.000 0.255 225 K C -1.244 175.320 176.600 -0.060 0.000 0.934 225 K CA -0.759 55.499 56.287 -0.048 0.000 0.801 225 K CB 2.254 34.727 32.500 -0.046 0.000 1.137 225 K HN 0.284 nan 8.250 nan 0.000 0.424 226 V N 2.412 122.275 119.914 -0.084 0.000 2.686 226 V HA 0.267 4.385 4.120 -0.003 0.000 0.306 226 V C -1.235 174.792 176.094 -0.113 0.000 1.065 226 V CA -0.983 61.261 62.300 -0.094 0.000 0.894 226 V CB 2.147 33.902 31.823 -0.113 0.000 1.004 226 V HN 0.727 nan 8.190 nan 0.000 0.424 227 D N 3.475 123.818 120.400 -0.095 0.000 2.381 227 D HA 0.448 5.086 4.640 -0.003 0.000 0.235 227 D C -0.451 175.794 176.300 -0.092 0.000 1.068 227 D CA -0.509 53.428 54.000 -0.104 0.000 0.832 227 D CB 2.202 42.957 40.800 -0.074 0.000 1.101 227 D HN 0.345 nan 8.370 nan 0.000 0.515 228 K N 2.115 122.443 120.400 -0.121 0.000 2.425 228 K HA 0.290 4.608 4.320 -0.003 0.000 0.259 228 K C -0.608 175.973 176.600 -0.031 0.000 0.978 228 K CA -0.855 55.388 56.287 -0.074 0.000 0.883 228 K CB 0.826 33.275 32.500 -0.086 0.000 1.110 228 K HN 0.075 nan 8.250 nan 0.000 0.436 229 R N 3.008 123.519 120.500 0.019 0.000 2.347 229 R HA 0.365 4.703 4.340 -0.003 0.000 0.304 229 R C -1.276 175.095 176.300 0.117 0.000 1.072 229 R CA -0.222 55.920 56.100 0.071 0.000 0.980 229 R CB 0.541 30.874 30.300 0.054 0.000 0.986 229 R HN 0.349 nan 8.270 nan 0.000 0.448 230 V N 5.689 125.721 119.914 0.197 0.000 2.540 230 V HA 0.518 4.636 4.120 -0.003 0.000 0.302 230 V C -0.473 175.749 176.094 0.213 0.000 1.035 230 V CA -0.605 61.824 62.300 0.215 0.000 0.873 230 V CB 1.415 33.418 31.823 0.299 0.000 0.992 230 V HN 1.002 nan 8.190 nan 0.000 0.428 231 E N 3.863 124.156 120.200 0.155 0.000 2.423 231 E HA 0.621 4.969 4.350 -0.003 0.000 0.280 231 E C -3.082 173.576 176.600 0.096 0.000 1.030 231 E CA -1.933 54.549 56.400 0.137 0.000 0.812 231 E CB 1.304 31.076 29.700 0.121 0.000 1.313 231 E HN 0.368 nan 8.360 nan 0.000 0.456 232 P HA 0.000 nan 4.420 nan 0.000 0.216 232 P CA 0.000 63.134 63.100 0.056 0.000 0.800 232 P CB 0.000 31.729 31.700 0.049 0.000 0.726