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 1cn3_1_C DATA FIRST_RESID 34 DATA SEQUENCE MEVLDLVTGP DSVTEIEAFL NPRMGQPPTP ESLTEGGQYY GWSRGINLAT DATA SEQUENCE SDTEDSPGNN TLPTWSMAKL QLPMLNEDLT CDTLQMWEAV SVKTEVVGSG DATA SEQUENCE SLLDVHGFNK PTDTVNTKGI STPVEGSQYH VFAVGGEPLD LQGLVTDART DATA SEQUENCE KYKEEGVVTI KTITKKDMVN KDQVLNPISK AKLDKDGMYP VEIWHPDPAK DATA SEQUENCE NENTRYFGNY TGGTTTPPVL QFTNTLTTVL LDENGVGPLC KGEGLYLSCV DATA SEQUENCE DIMGWRVTRN YDVHHWRGLP RYFKITLRKR WVK 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 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.310 176.300 0.017 0.000 1.140 34 M CA 0.000 55.308 55.300 0.013 0.000 0.988 34 M CB 0.000 32.606 32.600 0.010 0.000 1.302 35 E N 1.678 121.891 120.200 0.021 0.000 2.229 35 E HA 0.544 4.894 4.350 -0.000 0.000 0.283 35 E C -1.026 175.596 176.600 0.037 0.000 1.030 35 E CA -0.405 56.009 56.400 0.024 0.000 0.836 35 E CB 1.257 30.970 29.700 0.021 0.000 1.068 35 E HN 0.489 nan 8.360 nan 0.000 0.401 36 V N 6.533 126.469 119.914 0.037 0.000 2.383 36 V HA 0.224 4.344 4.120 -0.000 0.000 0.275 36 V C 0.657 176.788 176.094 0.062 0.000 1.036 36 V CA -0.188 62.142 62.300 0.049 0.000 0.889 36 V CB 0.906 32.752 31.823 0.039 0.000 0.985 36 V HN 0.640 nan 8.190 nan 0.000 0.459 37 L N 2.282 123.564 121.223 0.098 0.000 2.793 37 L HA 0.585 4.925 4.340 -0.000 0.000 0.188 37 L C 0.242 177.195 176.870 0.137 0.000 1.949 37 L CA -0.922 53.985 54.840 0.111 0.000 2.556 37 L CB 0.276 42.417 42.059 0.136 0.000 2.898 37 L HN 0.415 nan 8.230 nan 0.000 0.621 38 D N 0.170 120.684 120.400 0.190 0.000 2.371 38 D HA 0.336 4.976 4.640 -0.000 0.000 0.242 38 D C -0.304 176.155 176.300 0.264 0.000 1.218 38 D CA -0.094 54.031 54.000 0.209 0.000 0.945 38 D CB 0.578 41.504 40.800 0.209 0.000 1.137 38 D HN 0.110 nan 8.370 nan 0.000 0.464 39 L N 0.737 122.059 121.223 0.165 0.000 2.397 39 L HA 0.213 4.553 4.340 -0.000 0.000 0.271 39 L C -0.005 176.919 176.870 0.090 0.000 1.148 39 L CA -0.782 54.102 54.840 0.072 0.000 0.825 39 L CB 0.891 42.980 42.059 0.050 0.000 1.117 39 L HN 0.012 nan 8.230 nan 0.000 0.456 40 V N 1.812 121.633 119.914 -0.155 0.000 2.614 40 V HA 0.240 4.360 4.120 -0.000 0.000 0.291 40 V C 0.643 176.715 176.094 -0.038 0.000 1.049 40 V CA -0.283 61.892 62.300 -0.208 0.000 1.038 40 V CB 1.321 32.731 31.823 -0.688 0.000 0.980 40 V HN 0.965 nan 8.190 nan 0.000 0.481 41 T N 1.144 115.740 114.554 0.070 0.000 2.927 41 T HA 0.926 5.276 4.350 -0.000 0.000 0.286 41 T C 0.078 174.798 174.700 0.034 0.000 1.040 41 T CA -0.070 62.059 62.100 0.047 0.000 1.010 41 T CB 1.834 70.744 68.868 0.071 0.000 1.177 41 T HN 1.813 nan 8.240 nan 0.000 0.546 42 G N 0.794 109.611 108.800 0.028 0.000 2.462 42 G HA2 0.178 4.138 3.960 -0.000 0.000 0.685 42 G HA3 0.178 4.138 3.960 -0.000 0.000 0.685 42 G C -3.066 171.843 174.900 0.015 0.000 1.295 42 G CA -0.733 44.382 45.100 0.024 0.000 0.941 42 G HN 0.836 nan 8.290 nan 0.000 0.554 43 P HA 0.248 nan 4.420 nan 0.000 0.262 43 P C -0.395 176.917 177.300 0.020 0.000 1.182 43 P CA 1.114 64.226 63.100 0.020 0.000 0.761 43 P CB 0.184 31.895 31.700 0.019 0.000 0.795 44 D N 1.214 121.638 120.400 0.040 0.000 2.723 44 D HA -0.136 4.504 4.640 -0.000 0.000 0.236 44 D C 0.836 177.181 176.300 0.075 0.000 1.138 44 D CA 1.470 55.514 54.000 0.074 0.000 0.676 44 D CB -1.913 38.935 40.800 0.080 0.000 1.069 44 D HN 0.543 nan 8.370 nan 0.000 0.430 45 S N -2.484 113.238 115.700 0.038 0.000 2.503 45 S HA 0.263 4.733 4.470 -0.000 0.000 0.217 45 S C 0.819 175.478 174.600 0.099 0.000 0.999 45 S CA -0.139 58.041 58.200 -0.033 0.000 0.914 45 S CB 1.050 64.212 63.200 -0.064 0.000 0.782 45 S HN 0.158 nan 8.310 nan 0.000 0.520 46 V N 1.066 121.079 119.914 0.166 0.000 2.628 46 V HA 0.774 4.894 4.120 -0.000 0.000 0.306 46 V C -0.220 175.992 176.094 0.197 0.000 1.045 46 V CA -0.357 62.067 62.300 0.206 0.000 0.905 46 V CB 1.734 33.622 31.823 0.109 0.000 0.997 46 V HN 0.382 nan 8.190 nan 0.000 0.436 47 T N 2.791 117.421 114.554 0.127 0.000 2.853 47 T HA 0.488 4.838 4.350 -0.000 0.000 0.311 47 T C -1.521 173.122 174.700 -0.095 0.000 1.307 47 T CA -0.456 61.626 62.100 -0.030 0.000 1.019 47 T CB 2.003 70.752 68.868 -0.199 0.000 1.264 47 T HN 0.783 nan 8.240 nan 0.000 0.497 48 E N 2.063 122.208 120.200 -0.092 0.000 2.212 48 E HA 0.601 4.951 4.350 -0.000 0.000 0.268 48 E C -1.069 175.462 176.600 -0.115 0.000 0.902 48 E CA -0.873 55.479 56.400 -0.080 0.000 0.779 48 E CB 1.506 31.189 29.700 -0.027 0.000 1.172 48 E HN 0.350 nan 8.360 nan 0.000 0.409 49 I N 2.806 123.302 120.570 -0.124 0.000 2.498 49 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 49 I C -0.568 175.480 176.117 -0.114 0.000 1.032 49 I CA -0.396 60.819 61.300 -0.143 0.000 1.073 49 I CB 1.854 39.728 38.000 -0.209 0.000 1.251 49 I HN 0.606 nan 8.210 nan 0.000 0.426 50 E N 4.253 124.398 120.200 -0.092 0.000 2.244 50 E HA 0.854 5.204 4.350 -0.000 0.000 0.266 50 E C -1.068 175.466 176.600 -0.109 0.000 0.914 50 E CA -0.829 55.510 56.400 -0.102 0.000 0.794 50 E CB 2.949 32.684 29.700 0.058 0.000 1.210 50 E HN 0.683 nan 8.360 nan 0.000 0.414 51 A N 1.714 124.447 122.820 -0.145 0.000 2.599 51 A HA 0.560 4.880 4.320 -0.000 0.000 0.294 51 A C -1.819 175.822 177.584 0.095 0.000 1.055 51 A CA -0.883 51.096 52.037 -0.097 0.000 0.683 51 A CB 0.674 19.538 19.000 -0.228 0.000 1.278 51 A HN 0.540 nan 8.150 nan 0.000 0.412 52 F N 0.070 120.082 119.950 0.103 0.000 2.520 52 F HA 0.862 5.389 4.527 -0.000 0.000 0.322 52 F C -1.383 174.510 175.800 0.156 0.000 1.103 52 F CA -1.456 56.660 58.000 0.193 0.000 0.926 52 F CB 1.171 40.290 39.000 0.199 0.000 1.154 52 F HN 0.262 nan 8.300 nan 0.000 0.453 53 L N 4.434 125.883 121.223 0.377 0.000 2.305 53 L HA 0.403 4.743 4.340 -0.000 0.000 0.284 53 L C -0.240 176.815 176.870 0.308 0.000 1.013 53 L CA -0.468 54.514 54.840 0.237 0.000 0.819 53 L CB 1.053 43.267 42.059 0.259 0.000 1.227 53 L HN 0.631 nan 8.230 nan 0.000 0.417 54 N N 4.672 123.547 118.700 0.292 0.000 2.525 54 N HA 0.289 5.029 4.740 -0.000 0.000 0.271 54 N C -2.326 173.272 175.510 0.146 0.000 1.194 54 N CA -1.100 52.089 53.050 0.233 0.000 0.964 54 N CB 0.799 39.449 38.487 0.272 0.000 1.126 54 N HN 0.324 nan 8.380 nan 0.000 0.452 55 P HA 0.162 nan 4.420 nan 0.000 0.272 55 P C -0.562 176.788 177.300 0.085 0.000 1.230 55 P CA -0.180 62.939 63.100 0.032 0.000 0.788 55 P CB 0.787 32.449 31.700 -0.062 0.000 0.949 56 R N 2.408 122.960 120.500 0.086 0.000 2.564 56 R HA 0.296 4.636 4.340 -0.000 0.000 0.282 56 R C 0.724 177.076 176.300 0.086 0.000 1.573 56 R CA -0.549 55.630 56.100 0.131 0.000 1.588 56 R CB 0.407 30.792 30.300 0.141 0.000 1.154 56 R HN 0.458 nan 8.270 nan 0.000 0.606 57 M N -0.855 118.810 119.600 0.109 0.000 2.541 57 M HA 0.169 4.649 4.480 -0.000 0.000 0.252 57 M C 1.123 177.534 176.300 0.185 0.000 1.125 57 M CA 0.833 56.198 55.300 0.108 0.000 1.091 57 M CB 0.168 32.868 32.600 0.166 0.000 1.420 57 M HN 0.659 nan 8.290 nan 0.000 0.486 58 G N -0.465 108.462 108.800 0.213 0.000 4.077 58 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.199 58 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.199 58 G C 0.129 175.163 174.900 0.224 0.000 1.302 58 G CA -0.487 44.742 45.100 0.214 0.000 0.918 58 G HN 0.377 nan 8.290 nan 0.000 0.369 59 Q N 3.271 123.250 119.800 0.298 0.000 2.295 59 Q HA 0.585 4.925 4.340 -0.000 0.000 0.259 59 Q C -2.327 173.848 176.000 0.291 0.000 0.976 59 Q CA -1.823 54.156 55.803 0.293 0.000 0.923 59 Q CB 1.200 30.181 28.738 0.405 0.000 1.185 59 Q HN 0.306 nan 8.270 nan 0.000 0.410 60 P HA 0.094 nan 4.420 nan 0.000 0.272 60 P C -2.183 175.011 177.300 -0.176 0.000 1.240 60 P CA -1.170 61.964 63.100 0.057 0.000 0.791 60 P CB 0.201 31.917 31.700 0.026 0.000 0.978 61 P HA -0.098 nan 4.420 nan 0.000 0.219 61 P C 0.304 177.296 177.300 -0.514 0.000 1.146 61 P CA 1.693 64.145 63.100 -1.079 0.000 0.808 61 P CB -0.193 31.148 31.700 -0.599 0.000 0.779 62 T N -5.250 109.167 114.554 -0.229 0.000 2.924 62 T HA 0.568 4.918 4.350 -0.000 0.000 0.291 62 T C -2.945 171.735 174.700 -0.034 0.000 1.045 62 T CA -2.616 59.423 62.100 -0.100 0.000 1.015 62 T CB 1.559 70.392 68.868 -0.058 0.000 1.103 62 T HN -0.241 nan 8.240 nan 0.000 0.496 63 P HA 0.224 nan 4.420 nan 0.000 0.269 63 P C 0.237 177.543 177.300 0.010 0.000 1.215 63 P CA -0.171 62.936 63.100 0.011 0.000 0.780 63 P CB 0.875 32.596 31.700 0.035 0.000 0.898 64 E N -0.040 120.165 120.200 0.009 0.000 2.299 64 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 64 E C 0.821 177.449 176.600 0.046 0.000 0.998 64 E CA 0.161 56.575 56.400 0.024 0.000 0.851 64 E CB -0.042 29.671 29.700 0.022 0.000 0.795 64 E HN 0.395 nan 8.360 nan 0.000 0.492 65 S N 0.935 116.659 115.700 0.040 0.000 2.593 65 S HA -0.055 4.415 4.470 -0.000 0.000 0.300 65 S C 0.899 175.526 174.600 0.044 0.000 1.267 65 S CA -0.187 58.036 58.200 0.039 0.000 1.065 65 S CB 0.326 63.548 63.200 0.036 0.000 0.807 65 S HN 0.226 nan 8.310 nan 0.000 0.499 66 L N 4.329 125.569 121.223 0.028 0.000 2.627 66 L HA 0.069 4.409 4.340 -0.000 0.000 0.233 66 L C 1.892 178.755 176.870 -0.011 0.000 1.144 66 L CA 0.783 55.627 54.840 0.007 0.000 0.892 66 L CB -0.584 41.473 42.059 -0.004 0.000 1.039 66 L HN 0.905 nan 8.230 nan 0.000 0.442 67 T N -6.399 108.163 114.554 0.013 0.000 2.975 67 T HA 0.121 4.471 4.350 -0.000 0.000 0.261 67 T C 1.084 175.816 174.700 0.053 0.000 0.984 67 T CA -0.246 61.864 62.100 0.017 0.000 0.911 67 T CB 0.300 69.174 68.868 0.011 0.000 1.127 67 T HN 0.163 nan 8.240 nan 0.000 0.514 68 E N 0.713 120.954 120.200 0.067 0.000 2.558 68 E HA 0.496 4.846 4.350 -0.000 0.000 0.205 68 E C 1.277 177.958 176.600 0.135 0.000 1.006 68 E CA 0.118 56.571 56.400 0.088 0.000 0.961 68 E CB 0.573 30.311 29.700 0.063 0.000 1.044 68 E HN 0.599 nan 8.360 nan 0.000 0.465 69 G N -0.014 108.903 108.800 0.196 0.000 2.545 69 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.195 69 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.195 69 G C 1.182 176.280 174.900 0.330 0.000 1.009 69 G CA -0.251 45.052 45.100 0.338 0.000 0.703 69 G HN 0.381 nan 8.290 nan 0.000 0.479 70 G N 1.200 110.110 108.800 0.184 0.000 2.479 70 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.220 70 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.220 70 G C 1.633 176.640 174.900 0.178 0.000 1.115 70 G CA 1.813 47.017 45.100 0.174 0.000 0.757 70 G HN 0.864 nan 8.290 nan 0.000 0.560 71 Q N -0.087 119.735 119.800 0.037 0.000 2.500 71 Q HA -0.085 4.255 4.340 -0.000 0.000 0.213 71 Q C 1.018 176.883 176.000 -0.225 0.000 0.974 71 Q CA 0.839 56.559 55.803 -0.138 0.000 0.918 71 Q CB -0.435 28.113 28.738 -0.317 0.000 0.980 71 Q HN 0.621 nan 8.270 nan 0.000 0.505 72 Y N -0.551 119.853 120.300 0.173 0.000 2.458 72 Y HA 0.204 4.754 4.550 -0.000 0.000 0.256 72 Y C 0.323 176.528 175.900 0.509 0.000 1.159 72 Y CA -0.938 57.317 58.100 0.258 0.000 1.261 72 Y CB 0.007 38.604 38.460 0.229 0.000 1.119 72 Y HN 0.113 nan 8.280 nan 0.000 0.524 73 Y N 0.878 121.417 120.300 0.397 0.000 2.544 73 Y HA 0.341 4.891 4.550 -0.000 0.000 0.330 73 Y C 1.286 177.381 175.900 0.325 0.000 1.136 73 Y CA 0.638 58.928 58.100 0.316 0.000 1.417 73 Y CB 0.337 38.922 38.460 0.208 0.000 1.229 73 Y HN 0.381 nan 8.280 nan 0.000 0.532 74 G N 3.349 112.110 108.800 -0.065 0.000 2.201 74 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.212 74 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.212 74 G C -0.861 173.831 174.900 -0.346 0.000 0.994 74 G CA -0.152 44.741 45.100 -0.346 0.000 0.644 74 G HN 0.671 nan 8.290 nan 0.000 0.508 75 W N 0.800 122.211 121.300 0.185 0.000 2.992 75 W HA 0.750 5.410 4.660 -0.000 0.000 0.342 75 W C 0.632 177.370 176.519 0.364 0.000 1.176 75 W CA -0.293 57.227 57.345 0.293 0.000 1.118 75 W CB 0.905 30.563 29.460 0.330 0.000 1.457 75 W HN 0.510 nan 8.180 nan 0.000 0.573 76 S N 1.075 117.201 115.700 0.710 0.000 2.707 76 S HA 0.655 5.125 4.470 -0.000 0.000 0.276 76 S C 0.205 175.133 174.600 0.546 0.000 1.179 76 S CA -0.758 57.780 58.200 0.564 0.000 0.992 76 S CB 1.009 64.616 63.200 0.678 0.000 1.030 76 S HN 0.344 nan 8.310 nan 0.000 0.554 77 R N 0.106 120.781 120.500 0.291 0.000 2.541 77 R HA 0.465 4.805 4.340 -0.000 0.000 0.263 77 R C 0.932 177.161 176.300 -0.119 0.000 1.112 77 R CA -0.255 55.895 56.100 0.083 0.000 1.170 77 R CB -0.505 29.769 30.300 -0.044 0.000 1.167 77 R HN 0.946 nan 8.270 nan 0.000 0.582 78 G N 1.026 109.617 108.800 -0.348 0.000 2.225 78 G HA2 0.041 4.001 3.960 -0.000 0.000 0.245 78 G HA3 0.041 4.001 3.960 -0.000 0.000 0.245 78 G C 0.299 175.065 174.900 -0.222 0.000 1.249 78 G CA -0.258 44.543 45.100 -0.497 0.000 0.919 78 G HN 0.416 nan 8.290 nan 0.000 0.486 79 I N 3.099 123.536 120.570 -0.221 0.000 2.587 79 I HA -0.001 4.169 4.170 -0.000 0.000 0.284 79 I C 0.541 176.584 176.117 -0.123 0.000 1.134 79 I CA -0.309 60.918 61.300 -0.122 0.000 1.410 79 I CB 0.234 38.109 38.000 -0.207 0.000 1.392 79 I HN 0.586 nan 8.210 nan 0.000 0.545 80 N N 8.381 127.038 118.700 -0.072 0.000 2.456 80 N HA 0.436 5.176 4.740 -0.000 0.000 0.288 80 N C -1.010 174.450 175.510 -0.083 0.000 1.059 80 N CA -0.632 52.371 53.050 -0.078 0.000 0.946 80 N CB 1.931 40.386 38.487 -0.052 0.000 1.150 80 N HN 0.413 nan 8.380 nan 0.000 0.479 81 L N 0.731 121.892 121.223 -0.103 0.000 2.375 81 L HA 0.547 4.887 4.340 -0.000 0.000 0.268 81 L C 1.044 177.860 176.870 -0.090 0.000 1.058 81 L CA -1.319 53.458 54.840 -0.105 0.000 0.803 81 L CB 1.077 43.059 42.059 -0.128 0.000 1.212 81 L HN 0.631 nan 8.230 nan 0.000 0.451 82 A N 0.377 123.145 122.820 -0.086 0.000 2.520 82 A HA 0.213 4.533 4.320 -0.000 0.000 0.235 82 A C 1.065 178.603 177.584 -0.077 0.000 1.065 82 A CA 0.412 52.400 52.037 -0.081 0.000 0.764 82 A CB 0.059 19.012 19.000 -0.079 0.000 1.002 82 A HN 0.905 nan 8.150 nan 0.000 0.502 83 T N -1.565 112.948 114.554 -0.069 0.000 3.044 83 T HA 0.366 4.715 4.350 -0.000 0.000 0.250 83 T C 0.605 175.270 174.700 -0.058 0.000 1.081 83 T CA 0.678 62.739 62.100 -0.065 0.000 1.040 83 T CB -0.533 68.300 68.868 -0.058 0.000 0.962 83 T HN 1.731 nan 8.240 nan 0.000 0.506 84 S N -0.064 115.602 115.700 -0.056 0.000 2.661 84 S HA 0.358 4.828 4.470 -0.000 0.000 0.268 84 S C -0.076 174.494 174.600 -0.050 0.000 1.162 84 S CA -0.235 57.936 58.200 -0.049 0.000 0.817 84 S CB 1.027 64.202 63.200 -0.043 0.000 1.141 84 S HN -0.013 nan 8.310 nan 0.000 0.477 85 D N 0.498 120.871 120.400 -0.044 0.000 2.310 85 D HA -0.012 4.628 4.640 -0.000 0.000 0.212 85 D C 1.413 177.686 176.300 -0.045 0.000 0.965 85 D CA 1.955 55.930 54.000 -0.043 0.000 0.879 85 D CB 0.033 40.812 40.800 -0.035 0.000 0.921 85 D HN 0.715 nan 8.370 nan 0.000 0.510 86 T N -3.743 110.784 114.554 -0.045 0.000 3.091 86 T HA 0.241 4.591 4.350 -0.000 0.000 0.277 86 T C 0.147 174.816 174.700 -0.053 0.000 0.996 86 T CA -0.550 61.523 62.100 -0.046 0.000 0.897 86 T CB 0.403 69.249 68.868 -0.036 0.000 1.109 86 T HN -0.156 nan 8.240 nan 0.000 0.534 87 E N 2.301 122.466 120.200 -0.058 0.000 2.593 87 E HA 0.364 4.714 4.350 -0.000 0.000 0.232 87 E C -1.549 175.005 176.600 -0.077 0.000 1.026 87 E CA -0.208 56.155 56.400 -0.062 0.000 0.772 87 E CB 1.264 30.933 29.700 -0.053 0.000 1.310 87 E HN 0.353 nan 8.360 nan 0.000 0.413 88 D N 0.752 121.093 120.400 -0.099 0.000 2.420 88 D HA 0.215 4.855 4.640 -0.000 0.000 0.255 88 D C -1.059 175.148 176.300 -0.156 0.000 1.185 88 D CA -0.463 53.465 54.000 -0.121 0.000 0.904 88 D CB 0.706 41.426 40.800 -0.134 0.000 1.102 88 D HN -0.141 nan 8.370 nan 0.000 0.534 89 S N 5.295 120.925 115.700 -0.117 0.000 2.426 89 S HA 0.386 4.856 4.470 -0.000 0.000 0.236 89 S C -2.429 172.130 174.600 -0.070 0.000 1.368 89 S CA -1.052 57.084 58.200 -0.106 0.000 1.154 89 S CB 1.128 64.289 63.200 -0.065 0.000 1.037 89 S HN 0.428 nan 8.310 nan 0.000 0.481 90 P HA 0.200 nan 4.420 nan 0.000 0.271 90 P C 0.440 177.774 177.300 0.057 0.000 1.216 90 P CA -0.062 63.045 63.100 0.011 0.000 0.771 90 P CB 0.502 32.237 31.700 0.059 0.000 0.864 91 G N 2.457 111.291 108.800 0.057 0.000 2.483 91 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.248 91 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.248 91 G C 0.981 175.944 174.900 0.104 0.000 1.248 91 G CA -0.416 44.724 45.100 0.065 0.000 0.838 91 G HN 0.395 nan 8.290 nan 0.000 0.566 92 N N 1.032 119.792 118.700 0.100 0.000 2.149 92 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 92 N C 1.854 177.434 175.510 0.117 0.000 1.019 92 N CA 1.412 54.528 53.050 0.110 0.000 0.857 92 N CB -0.094 38.444 38.487 0.086 0.000 0.997 92 N HN 0.703 nan 8.380 nan 0.000 0.426 93 N N -0.233 118.533 118.700 0.109 0.000 2.434 93 N HA -0.029 4.711 4.740 -0.000 0.000 0.196 93 N C 0.717 176.329 175.510 0.169 0.000 1.183 93 N CA 0.648 53.775 53.050 0.129 0.000 0.849 93 N CB -0.550 37.999 38.487 0.103 0.000 0.992 93 N HN 0.229 nan 8.380 nan 0.000 0.460 94 T N -3.311 111.351 114.554 0.180 0.000 3.044 94 T HA 0.298 4.648 4.350 -0.000 0.000 0.260 94 T C 0.258 175.160 174.700 0.337 0.000 1.019 94 T CA -0.424 61.830 62.100 0.257 0.000 0.921 94 T CB -0.153 68.824 68.868 0.181 0.000 1.053 94 T HN 0.063 nan 8.240 nan 0.000 0.533 95 L N 2.585 123.937 121.223 0.216 0.000 2.277 95 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 95 L C -2.671 174.199 176.870 -0.000 0.000 1.028 95 L CA -2.485 52.434 54.840 0.131 0.000 0.835 95 L CB 1.284 43.425 42.059 0.136 0.000 1.215 95 L HN -0.093 nan 8.230 nan 0.000 0.425 96 P HA 0.057 nan 4.420 nan 0.000 0.267 96 P C -0.363 176.858 177.300 -0.131 0.000 1.200 96 P CA 0.112 63.067 63.100 -0.243 0.000 0.772 96 P CB 0.769 32.133 31.700 -0.561 0.000 0.855 97 T N -1.260 113.274 114.554 -0.034 0.000 2.907 97 T HA 0.483 4.833 4.350 -0.000 0.000 0.290 97 T C -0.926 173.825 174.700 0.085 0.000 1.066 97 T CA -0.951 61.196 62.100 0.078 0.000 1.012 97 T CB 0.556 69.526 68.868 0.170 0.000 1.184 97 T HN 0.163 nan 8.240 nan 0.000 0.522 98 W N 1.390 122.759 121.300 0.114 0.000 2.181 98 W HA 0.471 5.131 4.660 -0.000 0.000 0.335 98 W C 0.608 177.182 176.519 0.091 0.000 1.310 98 W CA 0.087 57.489 57.345 0.097 0.000 1.226 98 W CB 0.497 29.994 29.460 0.061 0.000 1.155 98 W HN 0.580 nan 8.180 nan 0.000 0.565 99 S N 3.582 119.499 115.700 0.362 0.000 2.578 99 S HA 0.724 5.194 4.470 -0.000 0.000 0.283 99 S C -0.332 174.421 174.600 0.255 0.000 1.195 99 S CA -0.766 57.588 58.200 0.257 0.000 1.050 99 S CB 0.943 64.275 63.200 0.219 0.000 1.012 99 S HN 0.377 nan 8.310 nan 0.000 0.511 100 M N 1.119 120.804 119.600 0.142 0.000 2.534 100 M HA 0.902 5.382 4.480 -0.000 0.000 0.280 100 M C -1.526 174.765 176.300 -0.015 0.000 1.217 100 M CA -0.843 54.497 55.300 0.067 0.000 0.893 100 M CB 1.241 33.868 32.600 0.045 0.000 1.730 100 M HN 0.538 nan 8.290 nan 0.000 0.483 101 A N 1.581 124.342 122.820 -0.099 0.000 2.549 101 A HA 0.849 5.169 4.320 -0.000 0.000 0.297 101 A C -1.712 175.705 177.584 -0.278 0.000 1.061 101 A CA -0.816 51.113 52.037 -0.180 0.000 0.690 101 A CB 1.724 20.585 19.000 -0.232 0.000 1.287 101 A HN 1.003 nan 8.150 nan 0.000 0.402 102 K N 2.965 123.149 120.400 -0.360 0.000 2.394 102 K HA 0.660 4.980 4.320 -0.000 0.000 0.260 102 K C -1.522 174.818 176.600 -0.432 0.000 0.967 102 K CA -0.419 55.489 56.287 -0.631 0.000 0.855 102 K CB 0.679 32.713 32.500 -0.777 0.000 1.101 102 K HN 0.691 nan 8.250 nan 0.000 0.433 103 L N 3.111 124.089 121.223 -0.408 0.000 2.322 103 L HA 0.332 4.672 4.340 -0.000 0.000 0.279 103 L C -0.024 176.684 176.870 -0.270 0.000 1.036 103 L CA -1.161 53.498 54.840 -0.301 0.000 0.807 103 L CB 1.578 43.467 42.059 -0.282 0.000 1.226 103 L HN 0.549 nan 8.230 nan 0.000 0.433 104 Q N 2.727 122.401 119.800 -0.210 0.000 2.279 104 Q HA 0.527 4.867 4.340 -0.000 0.000 0.256 104 Q C -0.810 175.086 176.000 -0.175 0.000 0.937 104 Q CA 0.047 55.752 55.803 -0.163 0.000 0.933 104 Q CB 1.320 29.987 28.738 -0.119 0.000 1.189 104 Q HN 0.407 nan 8.270 nan 0.000 0.417 105 L N 4.293 125.413 121.223 -0.171 0.000 2.358 105 L HA 0.605 4.945 4.340 -0.000 0.000 0.268 105 L C -1.906 174.933 176.870 -0.052 0.000 1.032 105 L CA -2.385 52.289 54.840 -0.277 0.000 0.805 105 L CB 0.781 42.484 42.059 -0.592 0.000 1.253 105 L HN 0.485 nan 8.230 nan 0.000 0.452 106 P HA -0.010 nan 4.420 nan 0.000 0.265 106 P C -0.308 177.190 177.300 0.329 0.000 1.187 106 P CA 0.227 63.448 63.100 0.201 0.000 0.766 106 P CB 0.378 32.257 31.700 0.299 0.000 0.820 107 M N 2.971 122.671 119.600 0.166 0.000 2.232 107 M HA 0.056 4.536 4.480 -0.000 0.000 0.321 107 M C 0.916 177.256 176.300 0.067 0.000 1.101 107 M CA 0.788 56.153 55.300 0.110 0.000 1.181 107 M CB 0.254 32.886 32.600 0.053 0.000 1.432 107 M HN 0.381 nan 8.290 nan 0.000 0.457 108 L N 0.760 121.981 121.223 -0.004 0.000 2.713 108 L HA 0.181 4.521 4.340 -0.000 0.000 0.223 108 L C 0.119 176.932 176.870 -0.096 0.000 1.040 108 L CA 0.082 54.856 54.840 -0.110 0.000 0.894 108 L CB 0.208 42.115 42.059 -0.253 0.000 1.361 108 L HN 0.593 nan 8.230 nan 0.000 0.490 109 N N 1.046 119.712 118.700 -0.058 0.000 2.444 109 N HA 0.126 4.866 4.740 -0.000 0.000 0.262 109 N C 0.237 175.741 175.510 -0.010 0.000 0.974 109 N CA -0.236 52.794 53.050 -0.034 0.000 0.933 109 N CB 2.223 40.694 38.487 -0.027 0.000 1.137 109 N HN 0.021 nan 8.380 nan 0.000 0.498 110 E N 0.911 121.109 120.200 -0.003 0.000 1.997 110 E HA -0.136 4.214 4.350 -0.000 0.000 0.201 110 E C -0.091 176.514 176.600 0.008 0.000 1.011 110 E CA 1.404 57.806 56.400 0.005 0.000 0.847 110 E CB -0.218 29.489 29.700 0.011 0.000 0.787 110 E HN 0.536 nan 8.360 nan 0.000 0.472 111 D N 0.074 120.482 120.400 0.014 0.000 2.339 111 D HA 0.071 4.710 4.640 -0.000 0.000 0.256 111 D C 0.797 177.106 176.300 0.015 0.000 1.214 111 D CA 0.124 54.133 54.000 0.015 0.000 0.877 111 D CB 0.565 41.378 40.800 0.021 0.000 1.111 111 D HN -0.006 nan 8.370 nan 0.000 0.478 112 L N 2.336 123.566 121.223 0.011 0.000 2.375 112 L HA -0.005 4.335 4.340 -0.000 0.000 0.215 112 L C 1.919 178.797 176.870 0.013 0.000 1.108 112 L CA 0.668 55.514 54.840 0.011 0.000 0.830 112 L CB 0.068 42.132 42.059 0.008 0.000 0.959 112 L HN 0.456 nan 8.230 nan 0.000 0.457 113 T N -3.850 110.711 114.554 0.011 0.000 3.272 113 T HA 0.044 4.394 4.350 -0.000 0.000 0.250 113 T C 0.468 175.175 174.700 0.012 0.000 1.082 113 T CA -0.372 61.734 62.100 0.010 0.000 0.968 113 T CB -0.899 67.973 68.868 0.007 0.000 1.015 113 T HN 0.157 nan 8.240 nan 0.000 0.563 114 C N 2.190 121.502 119.300 0.019 0.000 2.435 114 C HA 0.275 4.735 4.460 -0.000 0.000 0.375 114 C C 1.995 177.000 174.990 0.026 0.000 1.281 114 C CA -0.434 58.598 59.018 0.023 0.000 1.963 114 C CB -0.282 27.480 27.740 0.037 0.000 2.490 114 C HN 0.772 nan 8.230 nan 0.000 0.557 115 D N 2.261 122.669 120.400 0.014 0.000 2.157 115 D HA -0.135 4.505 4.640 -0.000 0.000 0.191 115 D C 0.430 176.745 176.300 0.025 0.000 1.004 115 D CA 1.699 55.704 54.000 0.009 0.000 0.854 115 D CB 0.325 41.119 40.800 -0.009 0.000 0.936 115 D HN 0.690 nan 8.370 nan 0.000 0.446 116 T N 0.157 114.735 114.554 0.040 0.000 2.815 116 T HA 0.533 4.883 4.350 -0.000 0.000 0.289 116 T C -0.393 174.427 174.700 0.200 0.000 1.000 116 T CA -0.689 61.471 62.100 0.099 0.000 0.958 116 T CB 1.484 70.366 68.868 0.023 0.000 0.944 116 T HN -0.008 nan 8.240 nan 0.000 0.442 117 L N 2.098 123.433 121.223 0.187 0.000 2.298 117 L HA 0.623 4.963 4.340 -0.000 0.000 0.268 117 L C 0.221 177.133 176.870 0.070 0.000 1.010 117 L CA -1.208 53.709 54.840 0.128 0.000 0.812 117 L CB 1.191 43.275 42.059 0.041 0.000 1.331 117 L HN 0.418 nan 8.230 nan 0.000 0.450 118 Q N 0.687 120.402 119.800 -0.141 0.000 2.306 118 Q HA 0.703 5.043 4.340 -0.000 0.000 0.265 118 Q C -1.264 174.561 176.000 -0.293 0.000 1.022 118 Q CA -0.508 55.074 55.803 -0.368 0.000 0.853 118 Q CB 2.890 31.247 28.738 -0.635 0.000 1.327 118 Q HN 0.468 nan 8.270 nan 0.000 0.449 119 M N 0.754 120.175 119.600 -0.298 0.000 2.550 119 M HA 0.396 4.876 4.480 -0.000 0.000 0.292 119 M C -1.740 174.432 176.300 -0.213 0.000 1.221 119 M CA -0.545 54.640 55.300 -0.192 0.000 0.873 119 M CB 2.233 34.798 32.600 -0.058 0.000 1.727 119 M HN 0.597 nan 8.290 nan 0.000 0.459 120 W N 1.974 123.235 121.300 -0.066 0.000 2.287 120 W HA 0.297 4.957 4.660 -0.000 0.000 0.313 120 W C 0.156 176.654 176.519 -0.035 0.000 1.267 120 W CA 0.017 57.327 57.345 -0.057 0.000 1.201 120 W CB 0.496 29.927 29.460 -0.049 0.000 1.196 120 W HN 0.435 nan 8.180 nan 0.000 0.536 121 E N 2.562 122.935 120.200 0.289 0.000 2.199 121 E HA 0.555 4.905 4.350 -0.000 0.000 0.265 121 E C -1.003 175.689 176.600 0.154 0.000 0.882 121 E CA -0.835 55.662 56.400 0.162 0.000 0.759 121 E CB 1.274 31.033 29.700 0.098 0.000 1.148 121 E HN 0.480 nan 8.360 nan 0.000 0.412 122 A N 4.191 127.079 122.820 0.113 0.000 2.347 122 A HA 0.290 4.610 4.320 -0.000 0.000 0.287 122 A C 0.606 178.245 177.584 0.092 0.000 1.199 122 A CA -0.432 51.659 52.037 0.090 0.000 0.851 122 A CB 0.849 19.899 19.000 0.082 0.000 1.118 122 A HN 0.548 nan 8.150 nan 0.000 0.525 123 V N 2.320 122.285 119.914 0.085 0.000 2.575 123 V HA 0.091 4.210 4.120 -0.000 0.000 0.242 123 V C 1.131 177.273 176.094 0.081 0.000 1.045 123 V CA 1.819 64.166 62.300 0.079 0.000 1.065 123 V CB -0.364 31.502 31.823 0.071 0.000 0.717 123 V HN 1.084 nan 8.190 nan 0.000 0.467 124 S N -1.683 114.064 115.700 0.078 0.000 2.615 124 S HA 0.690 5.160 4.470 -0.000 0.000 0.269 124 S C -1.410 173.237 174.600 0.079 0.000 1.161 124 S CA -0.472 57.776 58.200 0.080 0.000 0.817 124 S CB 2.221 65.454 63.200 0.055 0.000 1.131 124 S HN 0.216 nan 8.310 nan 0.000 0.467 125 V N 0.592 120.552 119.914 0.077 0.000 2.808 125 V HA 0.649 4.769 4.120 -0.000 0.000 0.308 125 V C -1.680 174.406 176.094 -0.015 0.000 1.099 125 V CA -0.609 61.728 62.300 0.061 0.000 0.920 125 V CB 1.998 33.918 31.823 0.162 0.000 1.014 125 V HN 0.983 nan 8.190 nan 0.000 0.425 126 K N 3.413 123.795 120.400 -0.031 0.000 2.265 126 K HA 0.613 4.933 4.320 -0.000 0.000 0.267 126 K C -0.723 175.796 176.600 -0.135 0.000 0.994 126 K CA -0.285 55.974 56.287 -0.047 0.000 0.860 126 K CB 1.786 34.316 32.500 0.049 0.000 1.099 126 K HN 0.777 nan 8.250 nan 0.000 0.448 127 T N 1.839 116.217 114.554 -0.293 0.000 2.906 127 T HA 0.376 4.726 4.350 -0.000 0.000 0.295 127 T C -1.702 172.796 174.700 -0.336 0.000 1.061 127 T CA -0.597 61.196 62.100 -0.511 0.000 1.000 127 T CB 1.473 69.652 68.868 -1.149 0.000 1.103 127 T HN 0.688 nan 8.240 nan 0.000 0.486 128 E N 2.154 122.205 120.200 -0.249 0.000 2.354 128 E HA 0.519 4.869 4.350 -0.000 0.000 0.283 128 E C -1.754 174.762 176.600 -0.141 0.000 0.938 128 E CA -0.716 55.597 56.400 -0.143 0.000 0.777 128 E CB 1.956 31.635 29.700 -0.035 0.000 1.222 128 E HN 0.455 nan 8.360 nan 0.000 0.423 129 V N 4.060 123.888 119.914 -0.143 0.000 2.385 129 V HA 0.278 4.398 4.120 -0.000 0.000 0.269 129 V C -0.097 175.891 176.094 -0.177 0.000 1.043 129 V CA -0.533 61.691 62.300 -0.126 0.000 0.906 129 V CB 1.221 32.980 31.823 -0.105 0.000 0.995 129 V HN 0.461 nan 8.190 nan 0.000 0.467 130 V N 4.255 124.064 119.914 -0.175 0.000 2.481 130 V HA 0.782 4.902 4.120 -0.000 0.000 0.286 130 V C 1.081 177.015 176.094 -0.267 0.000 1.042 130 V CA 0.703 62.848 62.300 -0.258 0.000 0.928 130 V CB 0.985 32.684 31.823 -0.207 0.000 0.986 130 V HN 1.136 nan 8.190 nan 0.000 0.462 131 G N 3.323 111.913 108.800 -0.350 0.000 2.168 131 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.197 131 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.197 131 G C 1.015 175.765 174.900 -0.250 0.000 0.997 131 G CA 0.626 45.563 45.100 -0.272 0.000 0.658 131 G HN 1.057 nan 8.290 nan 0.000 0.513 132 S N -0.110 115.401 115.700 -0.316 0.000 2.419 132 S HA 0.090 4.560 4.470 -0.000 0.000 0.233 132 S C 2.462 176.990 174.600 -0.120 0.000 1.016 132 S CA 1.732 59.821 58.200 -0.185 0.000 0.974 132 S CB -0.610 62.511 63.200 -0.132 0.000 0.786 132 S HN 1.564 nan 8.310 nan 0.000 0.492 133 G N 1.845 110.550 108.800 -0.158 0.000 2.470 133 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.220 133 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.220 133 G C 1.628 176.505 174.900 -0.040 0.000 1.121 133 G CA 1.026 46.089 45.100 -0.061 0.000 0.766 133 G HN 0.802 nan 8.290 nan 0.000 0.553 134 S N 0.234 115.895 115.700 -0.064 0.000 2.481 134 S HA 0.119 4.589 4.470 -0.000 0.000 0.231 134 S C 2.069 176.670 174.600 0.001 0.000 0.996 134 S CA 0.253 58.437 58.200 -0.026 0.000 0.942 134 S CB -0.210 62.965 63.200 -0.041 0.000 0.768 134 S HN 0.288 nan 8.310 nan 0.000 0.520 135 L N 0.450 121.667 121.223 -0.009 0.000 2.551 135 L HA 0.174 4.514 4.340 -0.000 0.000 0.228 135 L C 1.719 178.603 176.870 0.023 0.000 1.153 135 L CA 0.566 55.417 54.840 0.017 0.000 0.851 135 L CB -0.499 41.564 42.059 0.006 0.000 0.959 135 L HN 0.375 nan 8.230 nan 0.000 0.451 136 L N -0.539 120.695 121.223 0.018 0.000 2.599 136 L HA -0.013 4.327 4.340 -0.000 0.000 0.230 136 L C 0.729 177.612 176.870 0.022 0.000 1.141 136 L CA -0.041 54.816 54.840 0.027 0.000 0.877 136 L CB -0.297 41.784 42.059 0.037 0.000 1.009 136 L HN 0.146 nan 8.230 nan 0.000 0.447 137 D N 1.125 121.516 120.400 -0.014 0.000 2.344 137 D HA 0.072 4.712 4.640 -0.000 0.000 0.253 137 D C 0.542 176.726 176.300 -0.193 0.000 1.255 137 D CA 0.011 53.923 54.000 -0.147 0.000 0.894 137 D CB 1.242 41.916 40.800 -0.209 0.000 1.067 137 D HN 0.018 nan 8.370 nan 0.000 0.492 138 V N 2.064 121.896 119.914 -0.136 0.000 2.915 138 V HA 0.322 4.442 4.120 -0.000 0.000 0.364 138 V C 0.315 176.385 176.094 -0.040 0.000 1.354 138 V CA -0.140 62.117 62.300 -0.072 0.000 1.213 138 V CB -0.783 31.042 31.823 0.003 0.000 1.268 138 V HN 0.584 nan 8.190 nan 0.000 0.557 139 H N -1.347 117.743 119.070 0.033 0.000 2.755 139 H HA 0.682 5.238 4.556 -0.000 0.000 0.273 139 H C 1.123 176.480 175.328 0.048 0.000 1.055 139 H CA 0.197 56.265 56.048 0.034 0.000 1.191 139 H CB 0.054 29.832 29.762 0.027 0.000 1.536 139 H HN 0.420 nan 8.280 nan 0.000 0.529 140 G N 0.163 108.901 108.800 -0.103 0.000 2.468 140 G HA2 0.056 4.016 3.960 -0.000 0.000 0.264 140 G HA3 0.056 4.016 3.960 -0.000 0.000 0.264 140 G C -0.477 174.510 174.900 0.145 0.000 1.460 140 G CA -0.462 44.651 45.100 0.021 0.000 1.060 140 G HN 0.338 nan 8.290 nan 0.000 0.543 141 F N 0.876 120.779 119.950 -0.078 0.000 2.772 141 F HA 0.379 4.906 4.527 -0.000 0.000 0.302 141 F C 0.728 176.481 175.800 -0.078 0.000 1.136 141 F CA -1.199 56.761 58.000 -0.067 0.000 1.322 141 F CB -0.313 38.645 39.000 -0.069 0.000 0.967 141 F HN 0.091 nan 8.300 nan 0.000 0.513 142 N N 1.161 119.808 118.700 -0.088 0.000 2.327 142 N HA 0.021 4.761 4.740 -0.000 0.000 0.257 142 N C -0.073 175.316 175.510 -0.201 0.000 1.281 142 N CA -0.331 52.639 53.050 -0.135 0.000 0.942 142 N CB 0.308 38.741 38.487 -0.090 0.000 1.199 142 N HN 0.127 nan 8.380 nan 0.000 0.532 143 K N 1.679 121.979 120.400 -0.167 0.000 2.504 143 K HA -0.006 4.314 4.320 -0.000 0.000 0.278 143 K C -2.161 174.360 176.600 -0.131 0.000 1.025 143 K CA -0.676 55.514 56.287 -0.161 0.000 1.093 143 K CB 0.150 32.580 32.500 -0.117 0.000 0.873 143 K HN 0.322 nan 8.250 nan 0.000 0.483 144 P HA 0.039 nan 4.420 nan 0.000 0.279 144 P C 0.228 177.492 177.300 -0.060 0.000 1.252 144 P CA -0.375 62.669 63.100 -0.092 0.000 0.811 144 P CB 1.175 32.815 31.700 -0.100 0.000 1.035 145 T N -3.371 111.160 114.554 -0.037 0.000 2.951 145 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 145 T C 0.566 175.253 174.700 -0.022 0.000 1.073 145 T CA 0.865 62.951 62.100 -0.023 0.000 1.134 145 T CB -0.646 68.216 68.868 -0.011 0.000 0.884 145 T HN 0.351 nan 8.240 nan 0.000 0.479 146 D N 2.333 122.717 120.400 -0.026 0.000 2.485 146 D HA 0.225 4.865 4.640 -0.000 0.000 0.229 146 D C 1.306 177.585 176.300 -0.034 0.000 1.101 146 D CA -0.202 53.784 54.000 -0.023 0.000 0.906 146 D CB 1.170 41.960 40.800 -0.017 0.000 1.019 146 D HN 0.296 nan 8.370 nan 0.000 0.516 147 T N -0.455 114.078 114.554 -0.035 0.000 3.067 147 T HA -0.043 4.307 4.350 -0.000 0.000 0.261 147 T C 1.874 176.552 174.700 -0.037 0.000 1.110 147 T CA 0.401 62.474 62.100 -0.045 0.000 1.113 147 T CB -0.056 68.786 68.868 -0.044 0.000 0.917 147 T HN 0.142 nan 8.240 nan 0.000 0.499 148 V N 2.802 122.700 119.914 -0.027 0.000 2.358 148 V HA -0.074 4.046 4.120 -0.000 0.000 0.246 148 V C 2.020 178.101 176.094 -0.022 0.000 1.047 148 V CA 1.606 63.893 62.300 -0.022 0.000 1.035 148 V CB -0.465 31.349 31.823 -0.015 0.000 0.658 148 V HN 0.616 nan 8.190 nan 0.000 0.452 149 N N -1.562 117.124 118.700 -0.022 0.000 2.184 149 N HA 0.051 4.791 4.740 -0.000 0.000 0.206 149 N C 0.154 175.649 175.510 -0.025 0.000 1.151 149 N CA 0.625 53.664 53.050 -0.019 0.000 0.878 149 N CB 0.968 39.448 38.487 -0.012 0.000 1.014 149 N HN 0.434 nan 8.380 nan 0.000 0.512 150 T N 1.306 115.837 114.554 -0.038 0.000 3.782 150 T HA -0.127 4.223 4.350 -0.000 0.000 0.383 150 T C -0.035 174.642 174.700 -0.039 0.000 0.762 150 T CA 1.029 63.096 62.100 -0.056 0.000 2.005 150 T CB -0.826 68.005 68.868 -0.062 0.000 1.765 150 T HN 0.245 nan 8.240 nan 0.000 0.774 151 K N -0.741 119.640 120.400 -0.031 0.000 2.054 151 K HA 0.852 5.172 4.320 -0.000 0.000 0.248 151 K C 1.149 177.740 176.600 -0.015 0.000 1.019 151 K CA -0.125 56.154 56.287 -0.015 0.000 0.855 151 K CB 0.887 33.383 32.500 -0.007 0.000 1.473 151 K HN 0.603 nan 8.250 nan 0.000 0.483 152 G N 0.689 109.487 108.800 -0.003 0.000 2.596 152 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.258 152 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.258 152 G C -0.282 174.622 174.900 0.007 0.000 1.207 152 G CA 0.104 45.204 45.100 0.000 0.000 0.954 152 G HN 0.739 nan 8.290 nan 0.000 0.551 153 I N -2.215 118.356 120.570 0.002 0.000 3.108 153 I HA 0.802 4.972 4.170 -0.000 0.000 0.312 153 I C 0.311 176.422 176.117 -0.009 0.000 1.095 153 I CA -0.471 60.835 61.300 0.010 0.000 1.000 153 I CB 2.128 40.139 38.000 0.018 0.000 1.229 153 I HN 0.757 nan 8.210 nan 0.000 0.454 154 S N 1.549 117.244 115.700 -0.008 0.000 2.455 154 S HA 0.216 4.686 4.470 -0.000 0.000 0.278 154 S C 0.137 174.720 174.600 -0.028 0.000 1.216 154 S CA -0.281 57.899 58.200 -0.033 0.000 1.055 154 S CB -0.319 62.862 63.200 -0.032 0.000 0.939 154 S HN 0.654 nan 8.310 nan 0.000 0.494 155 T N 8.862 123.395 114.554 -0.034 0.000 2.822 155 T HA 0.135 4.485 4.350 -0.000 0.000 0.288 155 T C -1.952 172.753 174.700 0.008 0.000 0.991 155 T CA -0.419 61.673 62.100 -0.013 0.000 1.176 155 T CB 0.182 69.037 68.868 -0.022 0.000 0.951 155 T HN 0.601 nan 8.240 nan 0.000 0.526 156 P HA 0.198 nan 4.420 nan 0.000 0.275 156 P C -0.152 177.199 177.300 0.085 0.000 1.266 156 P CA -0.571 62.559 63.100 0.051 0.000 0.793 156 P CB 0.552 32.276 31.700 0.041 0.000 1.074 157 V N 1.183 121.170 119.914 0.121 0.000 2.694 157 V HA 0.003 4.123 4.120 -0.000 0.000 0.306 157 V C 0.853 177.006 176.094 0.099 0.000 1.054 157 V CA 1.128 63.518 62.300 0.149 0.000 1.161 157 V CB -0.818 31.096 31.823 0.151 0.000 0.916 157 V HN 0.584 nan 8.190 nan 0.000 0.490 158 E N 1.902 122.173 120.200 0.117 0.000 2.437 158 E HA 0.686 5.036 4.350 -0.000 0.000 0.280 158 E C 0.013 176.680 176.600 0.112 0.000 1.044 158 E CA -0.179 56.281 56.400 0.100 0.000 0.826 158 E CB 2.405 32.181 29.700 0.128 0.000 1.358 158 E HN 0.966 nan 8.360 nan 0.000 0.459 159 G N 0.412 109.253 108.800 0.070 0.000 2.297 159 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.209 159 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.209 159 G C -0.828 173.961 174.900 -0.185 0.000 1.267 159 G CA -0.546 44.579 45.100 0.042 0.000 1.127 159 G HN 0.405 nan 8.290 nan 0.000 0.498 160 S N 0.792 116.233 115.700 -0.432 0.000 2.549 160 S HA 0.535 5.005 4.470 -0.000 0.000 0.279 160 S C 0.152 174.608 174.600 -0.239 0.000 1.321 160 S CA 0.280 58.331 58.200 -0.250 0.000 1.054 160 S CB 1.034 64.236 63.200 0.004 0.000 0.899 160 S HN 0.601 nan 8.310 nan 0.000 0.497 161 Q N 1.236 120.926 119.800 -0.184 0.000 2.397 161 Q HA 0.609 4.949 4.340 -0.000 0.000 0.275 161 Q C -1.591 174.367 176.000 -0.071 0.000 1.090 161 Q CA -0.684 55.033 55.803 -0.143 0.000 0.809 161 Q CB 2.572 31.278 28.738 -0.054 0.000 1.362 161 Q HN 0.760 nan 8.270 nan 0.000 0.431 162 Y N 1.245 121.298 120.300 -0.412 0.000 2.323 162 Y HA 0.321 4.871 4.550 -0.000 0.000 0.322 162 Y C -1.665 173.926 175.900 -0.515 0.000 1.133 162 Y CA -0.642 57.299 58.100 -0.265 0.000 1.093 162 Y CB 1.332 39.696 38.460 -0.161 0.000 1.203 162 Y HN 0.674 nan 8.280 nan 0.000 0.427 163 H N 5.715 124.623 119.070 -0.270 0.000 2.823 163 H HA 0.662 5.218 4.556 -0.000 0.000 0.332 163 H C -1.346 173.841 175.328 -0.235 0.000 0.980 163 H CA -0.637 55.297 56.048 -0.189 0.000 1.286 163 H CB 1.992 31.730 29.762 -0.041 0.000 1.541 163 H HN 0.445 nan 8.280 nan 0.000 0.521 164 V N 4.662 124.518 119.914 -0.097 0.000 2.888 164 V HA 0.460 4.580 4.120 -0.000 0.000 0.309 164 V C -0.738 175.562 176.094 0.344 0.000 1.114 164 V CA -1.042 61.279 62.300 0.036 0.000 0.940 164 V CB 2.175 33.920 31.823 -0.131 0.000 1.021 164 V HN 0.658 nan 8.190 nan 0.000 0.426 165 F N 1.421 121.565 119.950 0.324 0.000 2.631 165 F HA 1.026 5.553 4.527 -0.000 0.000 0.308 165 F C -0.512 175.595 175.800 0.512 0.000 1.097 165 F CA -0.971 57.279 58.000 0.416 0.000 0.952 165 F CB 1.738 40.895 39.000 0.261 0.000 1.307 165 F HN 0.775 nan 8.300 nan 0.000 0.450 166 A N 1.706 124.848 122.820 0.537 0.000 2.539 166 A HA 0.844 5.164 4.320 -0.000 0.000 0.296 166 A C -2.119 175.716 177.584 0.418 0.000 1.073 166 A CA -0.899 51.339 52.037 0.335 0.000 0.700 166 A CB 1.912 21.023 19.000 0.185 0.000 1.296 166 A HN 1.053 nan 8.150 nan 0.000 0.405 167 V N 0.853 120.963 119.914 0.327 0.000 2.623 167 V HA 0.840 4.960 4.120 -0.000 0.000 0.304 167 V C 0.417 176.603 176.094 0.153 0.000 1.054 167 V CA 0.337 62.789 62.300 0.253 0.000 0.882 167 V CB 1.666 33.683 31.823 0.323 0.000 1.002 167 V HN 1.644 nan 8.190 nan 0.000 0.424 168 G N 2.164 111.034 108.800 0.117 0.000 2.649 168 G HA2 0.548 4.508 3.960 -0.000 0.000 0.290 168 G HA3 0.548 4.508 3.960 -0.000 0.000 0.290 168 G C 0.356 175.326 174.900 0.117 0.000 1.426 168 G CA 0.089 45.236 45.100 0.079 0.000 0.794 168 G HN 0.900 nan 8.290 nan 0.000 0.483 169 G N -1.029 107.819 108.800 0.080 0.000 3.141 169 G HA2 0.469 4.429 3.960 -0.000 0.000 0.218 169 G HA3 0.469 4.429 3.960 -0.000 0.000 0.218 169 G C 0.336 175.309 174.900 0.122 0.000 1.170 169 G CA 0.699 45.871 45.100 0.120 0.000 0.769 169 G HN 0.871 nan 8.290 nan 0.000 0.546 170 E N -0.794 119.364 120.200 -0.071 0.000 2.437 170 E HA 0.340 4.690 4.350 -0.000 0.000 0.280 170 E C -3.282 172.685 176.600 -1.054 0.000 1.044 170 E CA -2.319 53.785 56.400 -0.495 0.000 0.826 170 E CB 0.707 30.238 29.700 -0.283 0.000 1.358 170 E HN -0.164 nan 8.360 nan 0.000 0.459 171 P HA 0.002 nan 4.420 nan 0.000 0.267 171 P C -0.368 176.585 177.300 -0.578 0.000 1.200 171 P CA -0.413 62.061 63.100 -1.043 0.000 0.772 171 P CB 0.258 31.510 31.700 -0.747 0.000 0.855 172 L N 3.350 124.285 121.223 -0.481 0.000 2.455 172 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 172 L C -0.078 176.513 176.870 -0.465 0.000 1.174 172 L CA 0.566 55.153 54.840 -0.421 0.000 0.869 172 L CB -0.464 41.294 42.059 -0.501 0.000 1.130 172 L HN 0.249 nan 8.230 nan 0.000 0.474 173 D N 6.196 126.389 120.400 -0.346 0.000 2.312 173 D HA 0.302 4.942 4.640 -0.000 0.000 0.252 173 D C -0.366 175.747 176.300 -0.311 0.000 1.150 173 D CA 0.218 54.038 54.000 -0.299 0.000 0.870 173 D CB 1.095 41.787 40.800 -0.179 0.000 1.153 173 D HN 0.452 nan 8.370 nan 0.000 0.457 174 L N 1.862 122.897 121.223 -0.313 0.000 2.334 174 L HA 0.351 4.691 4.340 -0.000 0.000 0.276 174 L C 0.026 176.947 176.870 0.084 0.000 1.014 174 L CA -0.930 53.802 54.840 -0.180 0.000 0.815 174 L CB 1.602 43.451 42.059 -0.350 0.000 1.268 174 L HN 0.164 nan 8.230 nan 0.000 0.428 175 Q N 1.514 121.441 119.800 0.211 0.000 2.331 175 Q HA 0.571 4.911 4.340 -0.000 0.000 0.267 175 Q C -0.419 175.772 176.000 0.319 0.000 1.006 175 Q CA -0.365 55.589 55.803 0.252 0.000 0.818 175 Q CB 2.089 30.925 28.738 0.163 0.000 1.276 175 Q HN 0.689 nan 8.270 nan 0.000 0.450 176 G N 3.071 111.993 108.800 0.204 0.000 2.444 176 G HA2 0.586 4.546 3.960 -0.000 0.000 0.268 176 G HA3 0.586 4.546 3.960 -0.000 0.000 0.268 176 G C -1.361 173.492 174.900 -0.079 0.000 1.203 176 G CA -0.481 44.427 45.100 -0.320 0.000 0.835 176 G HN 0.757 nan 8.290 nan 0.000 0.543 177 L N 1.945 123.146 121.223 -0.037 0.000 2.705 177 L HA 0.526 4.866 4.340 -0.000 0.000 0.260 177 L C -0.657 176.263 176.870 0.083 0.000 0.921 177 L CA -0.883 53.998 54.840 0.067 0.000 0.948 177 L CB 1.813 43.936 42.059 0.107 0.000 1.427 177 L HN 0.649 nan 8.230 nan 0.000 0.432 178 V N 0.257 120.172 119.914 0.001 0.000 3.113 178 V HA 0.578 4.698 4.120 -0.000 0.000 0.316 178 V C 0.788 176.890 176.094 0.014 0.000 1.125 178 V CA 0.008 62.319 62.300 0.018 0.000 1.026 178 V CB 1.388 33.230 31.823 0.031 0.000 1.080 178 V HN 0.737 nan 8.190 nan 0.000 0.444 179 T N 0.539 115.108 114.554 0.025 0.000 2.777 179 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 179 T C 0.291 174.991 174.700 -0.001 0.000 1.040 179 T CA 2.255 64.359 62.100 0.007 0.000 1.141 179 T CB -0.263 68.615 68.868 0.017 0.000 0.868 179 T HN 0.908 nan 8.240 nan 0.000 0.444 180 D N -0.772 119.630 120.400 0.003 0.000 2.602 180 D HA 0.513 5.153 4.640 -0.000 0.000 0.245 180 D C 0.314 176.607 176.300 -0.011 0.000 1.325 180 D CA -0.385 53.605 54.000 -0.016 0.000 0.952 180 D CB 1.379 42.155 40.800 -0.039 0.000 1.317 180 D HN 0.060 nan 8.370 nan 0.000 0.577 181 A N 3.851 126.665 122.820 -0.008 0.000 2.225 181 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 181 A C 1.707 179.282 177.584 -0.015 0.000 1.164 181 A CA 0.919 52.956 52.037 -0.002 0.000 0.710 181 A CB -0.097 18.900 19.000 -0.005 0.000 0.780 181 A HN 0.559 nan 8.150 nan 0.000 0.473 182 R N -0.733 119.744 120.500 -0.038 0.000 2.300 182 R HA 0.064 4.404 4.340 -0.000 0.000 0.199 182 R C -0.080 176.159 176.300 -0.102 0.000 0.920 182 R CA 0.170 56.237 56.100 -0.055 0.000 1.046 182 R CB -0.046 30.224 30.300 -0.050 0.000 0.984 182 R HN 0.304 nan 8.270 nan 0.000 0.493 183 T N 2.195 116.654 114.554 -0.158 0.000 2.934 183 T HA 0.010 4.360 4.350 -0.000 0.000 0.306 183 T C 0.264 174.752 174.700 -0.355 0.000 1.042 183 T CA 0.565 62.466 62.100 -0.332 0.000 1.145 183 T CB 0.633 69.142 68.868 -0.599 0.000 0.982 183 T HN 0.053 nan 8.240 nan 0.000 0.544 184 K N 3.640 123.849 120.400 -0.319 0.000 2.265 184 K HA 0.191 4.511 4.320 -0.000 0.000 0.242 184 K C -0.731 175.760 176.600 -0.183 0.000 1.137 184 K CA -0.318 55.859 56.287 -0.185 0.000 1.082 184 K CB 0.115 32.551 32.500 -0.107 0.000 1.731 184 K HN 0.514 nan 8.250 nan 0.000 0.392 185 Y N 1.666 121.960 120.300 -0.009 0.000 2.497 185 Y HA -0.011 4.539 4.550 -0.000 0.000 0.334 185 Y C 1.071 176.973 175.900 0.003 0.000 1.199 185 Y CA -0.218 57.881 58.100 -0.002 0.000 1.425 185 Y CB 0.410 38.866 38.460 -0.006 0.000 1.291 185 Y HN 0.128 nan 8.280 nan 0.000 0.562 186 K N 2.475 122.976 120.400 0.167 0.000 2.518 186 K HA -0.078 4.242 4.320 -0.000 0.000 0.276 186 K C 0.737 177.393 176.600 0.092 0.000 0.974 186 K CA 0.257 56.602 56.287 0.096 0.000 0.986 186 K CB 0.400 32.948 32.500 0.080 0.000 0.901 186 K HN 0.801 nan 8.250 nan 0.000 0.497 187 E N 1.248 121.484 120.200 0.059 0.000 2.299 187 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 187 E C -0.237 176.381 176.600 0.030 0.000 0.998 187 E CA 0.727 57.154 56.400 0.046 0.000 0.851 187 E CB 0.376 30.097 29.700 0.035 0.000 0.795 187 E HN 0.489 nan 8.360 nan 0.000 0.492 188 E N -0.827 119.391 120.200 0.029 0.000 2.227 188 E HA 0.391 4.741 4.350 -0.000 0.000 0.268 188 E C 0.214 176.826 176.600 0.020 0.000 0.907 188 E CA -0.135 56.275 56.400 0.017 0.000 0.786 188 E CB 1.879 31.589 29.700 0.016 0.000 1.191 188 E HN 0.150 nan 8.360 nan 0.000 0.411 189 G N 0.646 109.451 108.800 0.007 0.000 2.195 189 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 189 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 189 G C 0.071 174.972 174.900 0.001 0.000 0.984 189 G CA 0.238 45.345 45.100 0.012 0.000 0.633 189 G HN 0.620 nan 8.290 nan 0.000 0.525 190 V N -2.565 117.338 119.914 -0.018 0.000 3.087 190 V HA 0.841 4.961 4.120 -0.000 0.000 0.306 190 V C -0.019 176.009 176.094 -0.111 0.000 1.187 190 V CA -1.247 61.023 62.300 -0.050 0.000 0.999 190 V CB 2.109 33.925 31.823 -0.011 0.000 1.049 190 V HN 0.607 nan 8.190 nan 0.000 0.431 191 V N 3.051 122.820 119.914 -0.242 0.000 2.350 191 V HA 0.700 4.820 4.120 -0.000 0.000 0.276 191 V C 0.693 176.818 176.094 0.052 0.000 1.028 191 V CA 0.584 62.702 62.300 -0.303 0.000 0.860 191 V CB 1.079 32.309 31.823 -0.988 0.000 0.990 191 V HN 1.271 nan 8.190 nan 0.000 0.453 192 T N 1.563 116.195 114.554 0.130 0.000 2.807 192 T HA 0.588 4.938 4.350 -0.000 0.000 0.277 192 T C 1.121 175.984 174.700 0.272 0.000 1.006 192 T CA -0.717 61.451 62.100 0.114 0.000 1.006 192 T CB 1.349 70.125 68.868 -0.154 0.000 1.274 192 T HN 0.170 nan 8.240 nan 0.000 0.569 193 I N 0.533 121.094 120.570 -0.016 0.000 2.208 193 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 193 I C 2.791 178.981 176.117 0.123 0.000 1.097 193 I CA 1.516 62.851 61.300 0.058 0.000 1.363 193 I CB -0.305 37.607 38.000 -0.147 0.000 1.051 193 I HN 0.751 nan 8.210 nan 0.000 0.413 194 K N 0.581 121.027 120.400 0.076 0.000 2.147 194 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 194 K C 1.975 178.620 176.600 0.075 0.000 1.049 194 K CA 1.724 58.054 56.287 0.071 0.000 0.936 194 K CB -0.037 32.502 32.500 0.065 0.000 0.722 194 K HN 0.244 nan 8.250 nan 0.000 0.446 195 T N 1.635 116.239 114.554 0.084 0.000 2.759 195 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 195 T C 1.674 176.413 174.700 0.064 0.000 1.042 195 T CA 1.152 63.285 62.100 0.056 0.000 1.140 195 T CB -0.013 68.872 68.868 0.028 0.000 0.864 195 T HN 0.144 nan 8.240 nan 0.000 0.455 196 I N 1.840 122.480 120.570 0.117 0.000 2.339 196 I HA -0.031 4.139 4.170 -0.000 0.000 0.245 196 I C 2.887 179.053 176.117 0.082 0.000 1.096 196 I CA 1.551 62.914 61.300 0.105 0.000 1.408 196 I CB -1.762 36.350 38.000 0.186 0.000 1.092 196 I HN 0.386 nan 8.210 nan 0.000 0.423 197 T N -2.366 112.242 114.554 0.090 0.000 3.067 197 T HA -0.008 4.342 4.350 -0.000 0.000 0.261 197 T C 1.064 175.790 174.700 0.044 0.000 1.110 197 T CA 0.263 62.401 62.100 0.063 0.000 1.113 197 T CB 0.173 69.078 68.868 0.062 0.000 0.917 197 T HN 0.091 nan 8.240 nan 0.000 0.499 198 K N 0.058 120.484 120.400 0.044 0.000 3.500 198 K HA -0.105 4.215 4.320 -0.000 0.000 0.313 198 K C -0.229 176.389 176.600 0.029 0.000 1.338 198 K CA 1.141 57.447 56.287 0.032 0.000 0.963 198 K CB -1.577 30.938 32.500 0.024 0.000 1.267 198 K HN 0.547 nan 8.250 nan 0.000 0.448 199 K N 0.654 121.074 120.400 0.033 0.000 2.433 199 K HA 0.343 4.663 4.320 -0.000 0.000 0.252 199 K C -0.319 176.298 176.600 0.030 0.000 1.015 199 K CA -0.979 55.324 56.287 0.027 0.000 0.860 199 K CB 1.401 33.915 32.500 0.023 0.000 1.359 199 K HN -0.184 nan 8.250 nan 0.000 0.452 200 D N 1.277 121.691 120.400 0.024 0.000 2.368 200 D HA 0.118 4.758 4.640 -0.000 0.000 0.240 200 D C 0.485 176.798 176.300 0.022 0.000 1.169 200 D CA 0.301 54.315 54.000 0.024 0.000 0.906 200 D CB 0.594 41.404 40.800 0.016 0.000 1.187 200 D HN 0.220 nan 8.370 nan 0.000 0.435 201 M N 0.622 120.235 119.600 0.023 0.000 2.232 201 M HA 0.102 4.582 4.480 -0.000 0.000 0.321 201 M C 0.198 176.503 176.300 0.007 0.000 1.101 201 M CA -0.117 55.191 55.300 0.013 0.000 1.181 201 M CB 0.756 33.365 32.600 0.015 0.000 1.432 201 M HN 0.159 nan 8.290 nan 0.000 0.457 202 V N -0.144 119.772 119.914 0.003 0.000 3.103 202 V HA 0.404 4.524 4.120 -0.000 0.000 0.318 202 V C 0.720 176.812 176.094 -0.002 0.000 1.114 202 V CA -0.860 61.441 62.300 0.002 0.000 1.020 202 V CB 1.444 33.269 31.823 0.004 0.000 1.085 202 V HN 0.959 nan 8.190 nan 0.000 0.446 203 N N 1.090 119.789 118.700 -0.003 0.000 2.272 203 N HA -0.232 4.508 4.740 -0.000 0.000 0.185 203 N C 1.243 176.750 175.510 -0.005 0.000 1.014 203 N CA 1.949 54.996 53.050 -0.005 0.000 0.870 203 N CB -0.568 37.916 38.487 -0.005 0.000 0.975 203 N HN 0.843 nan 8.380 nan 0.000 0.433 204 K N 0.048 120.447 120.400 -0.002 0.000 2.360 204 K HA -0.060 4.260 4.320 -0.000 0.000 0.201 204 K C 0.598 177.196 176.600 -0.004 0.000 1.046 204 K CA 1.049 57.335 56.287 -0.001 0.000 0.945 204 K CB 0.049 32.551 32.500 0.003 0.000 0.750 204 K HN 0.220 nan 8.250 nan 0.000 0.464 205 D N 0.567 120.962 120.400 -0.009 0.000 2.371 205 D HA -0.096 4.544 4.640 -0.000 0.000 0.221 205 D C 1.146 177.434 176.300 -0.019 0.000 0.986 205 D CA 0.853 54.842 54.000 -0.020 0.000 0.899 205 D CB 0.242 41.023 40.800 -0.032 0.000 0.902 205 D HN 0.320 nan 8.370 nan 0.000 0.530 206 Q N 0.031 119.823 119.800 -0.013 0.000 2.425 206 Q HA 0.058 4.398 4.340 -0.000 0.000 0.204 206 Q C 1.071 177.061 176.000 -0.017 0.000 0.933 206 Q CA 0.145 55.939 55.803 -0.014 0.000 0.939 206 Q CB 0.911 29.641 28.738 -0.012 0.000 1.044 206 Q HN 0.221 nan 8.270 nan 0.000 0.513 207 V N -3.525 116.382 119.914 -0.013 0.000 3.998 207 V HA 0.433 4.553 4.120 -0.000 0.000 0.297 207 V C -0.584 175.507 176.094 -0.004 0.000 1.378 207 V CA -1.225 61.067 62.300 -0.013 0.000 0.949 207 V CB 0.649 32.467 31.823 -0.009 0.000 1.258 207 V HN -0.011 nan 8.190 nan 0.000 0.471 208 L N 2.711 123.935 121.223 0.002 0.000 2.261 208 L HA 0.540 4.880 4.340 -0.000 0.000 0.289 208 L C -0.458 176.422 176.870 0.017 0.000 1.059 208 L CA 0.103 54.952 54.840 0.015 0.000 0.816 208 L CB 0.294 42.363 42.059 0.017 0.000 1.191 208 L HN 0.846 nan 8.230 nan 0.000 0.431 209 N N 6.271 124.984 118.700 0.022 0.000 2.518 209 N HA 0.397 5.137 4.740 -0.000 0.000 0.254 209 N C -2.151 173.381 175.510 0.036 0.000 0.979 209 N CA -2.330 50.734 53.050 0.022 0.000 0.930 209 N CB 1.849 40.345 38.487 0.015 0.000 1.152 209 N HN 0.202 nan 8.380 nan 0.000 0.505 210 P HA -0.024 nan 4.420 nan 0.000 0.221 210 P C 1.188 178.515 177.300 0.046 0.000 1.145 210 P CA 0.926 64.049 63.100 0.038 0.000 0.795 210 P CB 0.386 32.102 31.700 0.026 0.000 0.775 211 I N -1.573 119.024 120.570 0.044 0.000 2.546 211 I HA -0.098 4.072 4.170 -0.000 0.000 0.255 211 I C 0.562 176.727 176.117 0.080 0.000 1.163 211 I CA 0.893 62.223 61.300 0.050 0.000 1.457 211 I CB -0.333 37.691 38.000 0.039 0.000 1.092 211 I HN -0.174 nan 8.210 nan 0.000 0.434 212 S N 3.058 118.814 115.700 0.093 0.000 3.869 212 S HA 0.245 4.715 4.470 -0.000 0.000 0.241 212 S C -0.081 174.689 174.600 0.284 0.000 1.363 212 S CA -0.159 58.134 58.200 0.155 0.000 0.894 212 S CB -0.401 62.834 63.200 0.057 0.000 1.519 212 S HN 0.201 nan 8.310 nan 0.000 0.470 213 K N 1.376 121.932 120.400 0.261 0.000 2.385 213 K HA 0.873 5.193 4.320 -0.000 0.000 0.248 213 K C -0.423 176.214 176.600 0.062 0.000 0.955 213 K CA -0.754 55.651 56.287 0.197 0.000 0.816 213 K CB 2.251 34.791 32.500 0.067 0.000 1.250 213 K HN 0.433 nan 8.250 nan 0.000 0.434 214 A N 1.594 124.301 122.820 -0.189 0.000 2.529 214 A HA 0.663 4.983 4.320 -0.000 0.000 0.296 214 A C -1.677 175.628 177.584 -0.466 0.000 1.205 214 A CA -0.787 51.002 52.037 -0.415 0.000 0.671 214 A CB 1.420 19.891 19.000 -0.882 0.000 1.301 214 A HN 0.579 nan 8.150 nan 0.000 0.450 215 K N -0.255 119.832 120.400 -0.521 0.000 2.422 215 K HA 0.519 4.839 4.320 -0.000 0.000 0.251 215 K C -1.487 174.614 176.600 -0.832 0.000 0.933 215 K CA -0.767 55.187 56.287 -0.555 0.000 0.798 215 K CB 2.271 34.544 32.500 -0.379 0.000 1.238 215 K HN 0.461 nan 8.250 nan 0.000 0.428 216 L N 4.513 125.212 121.223 -0.873 0.000 2.404 216 L HA 0.142 4.482 4.340 -0.000 0.000 0.277 216 L C -0.245 176.294 176.870 -0.551 0.000 1.184 216 L CA 0.463 54.701 54.840 -1.004 0.000 1.013 216 L CB -0.364 41.150 42.059 -0.908 0.000 1.318 216 L HN 0.648 nan 8.230 nan 0.000 0.435 217 D N 1.557 121.705 120.400 -0.420 0.000 2.469 217 D HA 0.144 4.784 4.640 -0.000 0.000 0.215 217 D C -0.124 176.191 176.300 0.025 0.000 1.154 217 D CA -0.038 53.894 54.000 -0.113 0.000 0.832 217 D CB 0.192 40.941 40.800 -0.085 0.000 1.008 217 D HN 0.350 nan 8.370 nan 0.000 0.506 218 K N 0.022 120.475 120.400 0.089 0.000 2.464 218 K HA 0.338 4.658 4.320 -0.000 0.000 0.253 218 K C -1.676 175.023 176.600 0.165 0.000 0.933 218 K CA -0.819 55.559 56.287 0.151 0.000 0.801 218 K CB 2.503 35.125 32.500 0.203 0.000 1.271 218 K HN -0.139 nan 8.250 nan 0.000 0.430 219 D N 0.388 120.860 120.400 0.121 0.000 2.302 219 D HA 0.322 4.962 4.640 -0.000 0.000 0.248 219 D C 0.710 177.104 176.300 0.157 0.000 1.094 219 D CA 0.786 54.867 54.000 0.136 0.000 0.897 219 D CB 0.891 41.745 40.800 0.089 0.000 1.200 219 D HN 0.644 nan 8.370 nan 0.000 0.429 220 G N 3.459 112.372 108.800 0.190 0.000 2.249 220 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.273 220 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.273 220 G C 0.650 175.638 174.900 0.147 0.000 1.036 220 G CA 0.698 45.898 45.100 0.168 0.000 0.824 220 G HN 0.432 nan 8.290 nan 0.000 0.504 221 M N -2.146 117.565 119.600 0.185 0.000 2.180 221 M HA 0.266 4.746 4.480 -0.000 0.000 0.289 221 M C 0.183 176.477 176.300 -0.010 0.000 1.089 221 M CA 0.244 55.576 55.300 0.053 0.000 1.120 221 M CB 0.410 32.983 32.600 -0.044 0.000 1.864 221 M HN 0.213 nan 8.290 nan 0.000 0.636 222 Y N 2.463 122.843 120.300 0.133 0.000 2.454 222 Y HA 0.346 4.896 4.550 -0.000 0.000 0.345 222 Y C -2.078 174.071 175.900 0.415 0.000 0.970 222 Y CA -2.236 56.011 58.100 0.245 0.000 1.204 222 Y CB 0.243 38.704 38.460 0.002 0.000 1.122 222 Y HN 0.002 nan 8.280 nan 0.000 0.514 223 P HA -0.076 nan 4.420 nan 0.000 0.267 223 P C 0.876 178.282 177.300 0.176 0.000 1.205 223 P CA 0.078 63.283 63.100 0.175 0.000 0.765 223 P CB 0.950 32.633 31.700 -0.029 0.000 0.828 224 V N 1.897 121.787 119.914 -0.041 0.000 3.141 224 V HA -0.169 3.951 4.120 -0.000 0.000 0.265 224 V C 1.379 177.365 176.094 -0.180 0.000 1.126 224 V CA 1.674 63.873 62.300 -0.168 0.000 1.141 224 V CB -1.474 30.083 31.823 -0.444 0.000 0.743 224 V HN 0.597 nan 8.190 nan 0.000 0.492 225 E N 0.292 120.400 120.200 -0.154 0.000 2.502 225 E HA 0.097 4.447 4.350 -0.000 0.000 0.194 225 E C 1.658 178.194 176.600 -0.108 0.000 1.062 225 E CA 0.845 57.191 56.400 -0.091 0.000 0.867 225 E CB -0.054 29.642 29.700 -0.006 0.000 0.888 225 E HN 0.675 nan 8.360 nan 0.000 0.510 226 I N -1.248 119.145 120.570 -0.295 0.000 3.812 226 I HA 0.174 4.344 4.170 -0.000 0.000 0.292 226 I C 0.207 175.779 176.117 -0.908 0.000 1.206 226 I CA -0.273 60.663 61.300 -0.608 0.000 1.370 226 I CB 0.373 37.777 38.000 -0.994 0.000 1.328 226 I HN 0.043 nan 8.210 nan 0.000 0.453 227 W N 2.840 123.898 121.300 -0.403 0.000 2.376 227 W HA 0.439 5.099 4.660 -0.000 0.000 0.312 227 W C -0.212 176.095 176.519 -0.354 0.000 1.060 227 W CA -0.495 56.651 57.345 -0.331 0.000 1.221 227 W CB 0.710 30.187 29.460 0.028 0.000 1.281 227 W HN -0.036 nan 8.180 nan 0.000 0.456 228 H N 2.089 121.393 119.070 0.391 0.000 2.621 228 H HA 0.358 4.914 4.556 -0.000 0.000 0.360 228 H C -2.333 173.029 175.328 0.057 0.000 1.163 228 H CA -2.693 53.524 56.048 0.282 0.000 1.194 228 H CB 1.232 31.087 29.762 0.155 0.000 1.649 228 H HN -0.029 nan 8.280 nan 0.000 0.532 229 P HA -0.094 nan 4.420 nan 0.000 0.262 229 P C 0.036 177.180 177.300 -0.260 0.000 1.182 229 P CA 0.315 63.117 63.100 -0.496 0.000 0.761 229 P CB 0.468 31.345 31.700 -1.372 0.000 0.795 230 D N 5.220 125.517 120.400 -0.171 0.000 2.339 230 D HA 0.091 4.731 4.640 -0.000 0.000 0.241 230 D C -1.414 174.920 176.300 0.055 0.000 1.183 230 D CA -2.327 51.659 54.000 -0.022 0.000 0.859 230 D CB 0.626 41.410 40.800 -0.027 0.000 1.067 230 D HN 0.195 nan 8.370 nan 0.000 0.484 231 P HA -0.010 nan 4.420 nan 0.000 0.233 231 P C 0.711 178.057 177.300 0.077 0.000 1.167 231 P CA 0.338 63.534 63.100 0.160 0.000 0.770 231 P CB 0.286 32.070 31.700 0.139 0.000 0.837 232 A N -0.926 121.923 122.820 0.049 0.000 2.208 232 A HA 0.050 4.370 4.320 -0.000 0.000 0.209 232 A C 1.533 179.124 177.584 0.012 0.000 1.161 232 A CA 0.782 52.834 52.037 0.025 0.000 0.782 232 A CB -0.331 18.682 19.000 0.020 0.000 0.816 232 A HN 0.156 nan 8.150 nan 0.000 0.477 233 K N -2.006 118.402 120.400 0.014 0.000 2.221 233 K HA 0.290 4.610 4.320 -0.000 0.000 0.294 233 K C -0.431 176.170 176.600 0.001 0.000 0.960 233 K CA -0.678 55.604 56.287 -0.009 0.000 1.024 233 K CB 0.241 32.720 32.500 -0.035 0.000 3.406 233 K HN 0.053 nan 8.250 nan 0.000 1.152 234 N N 1.917 120.604 118.700 -0.022 0.000 2.710 234 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 234 N C 0.305 175.802 175.510 -0.021 0.000 1.059 234 N CA 0.854 53.900 53.050 -0.007 0.000 0.720 234 N CB -0.654 37.897 38.487 0.107 0.000 0.983 234 N HN 0.445 nan 8.380 nan 0.000 0.544 235 E N 0.498 120.678 120.200 -0.033 0.000 2.204 235 E HA -0.040 4.310 4.350 -0.000 0.000 0.195 235 E C 1.102 177.682 176.600 -0.033 0.000 0.990 235 E CA 1.069 57.449 56.400 -0.034 0.000 0.821 235 E CB -0.006 29.677 29.700 -0.029 0.000 0.750 235 E HN 0.390 nan 8.360 nan 0.000 0.477 236 N N -0.650 118.029 118.700 -0.035 0.000 2.338 236 N HA 0.110 4.850 4.740 -0.000 0.000 0.251 236 N C -1.496 174.004 175.510 -0.017 0.000 1.199 236 N CA 0.018 53.055 53.050 -0.022 0.000 0.879 236 N CB 0.709 39.181 38.487 -0.024 0.000 1.159 236 N HN -0.145 nan 8.380 nan 0.000 0.514 237 T N 0.053 114.593 114.554 -0.025 0.000 2.933 237 T HA 0.473 4.823 4.350 -0.000 0.000 0.305 237 T C -1.181 173.490 174.700 -0.049 0.000 1.092 237 T CA -0.683 61.413 62.100 -0.007 0.000 1.008 237 T CB 1.536 70.398 68.868 -0.009 0.000 1.102 237 T HN -0.117 nan 8.240 nan 0.000 0.469 238 R N 2.363 122.834 120.500 -0.048 0.000 2.387 238 R HA 0.555 4.895 4.340 -0.000 0.000 0.314 238 R C -1.062 175.027 176.300 -0.352 0.000 0.958 238 R CA -0.841 55.101 56.100 -0.264 0.000 0.846 238 R CB 0.581 30.836 30.300 -0.074 0.000 1.147 238 R HN 0.820 nan 8.270 nan 0.000 0.447 239 Y N -0.265 119.621 120.300 -0.691 0.000 2.536 239 Y HA 0.824 5.374 4.550 -0.000 0.000 0.347 239 Y C -1.094 174.177 175.900 -1.048 0.000 1.000 239 Y CA -1.579 56.145 58.100 -0.626 0.000 1.051 239 Y CB 1.658 39.962 38.460 -0.261 0.000 1.259 239 Y HN 0.331 nan 8.280 nan 0.000 0.468 240 F N 1.193 121.032 119.950 -0.186 0.000 2.585 240 F HA 0.751 5.278 4.527 -0.000 0.000 0.319 240 F C 0.147 175.913 175.800 -0.056 0.000 1.165 240 F CA -0.958 56.928 58.000 -0.190 0.000 0.949 240 F CB 2.363 41.105 39.000 -0.429 0.000 1.218 240 F HN 0.940 nan 8.300 nan 0.000 0.453 241 G N 1.873 110.789 108.800 0.193 0.000 2.642 241 G HA2 0.664 4.624 3.960 -0.000 0.000 0.293 241 G HA3 0.664 4.624 3.960 -0.000 0.000 0.293 241 G C -1.985 172.985 174.900 0.116 0.000 1.341 241 G CA -1.101 44.060 45.100 0.101 0.000 0.916 241 G HN 0.758 nan 8.290 nan 0.000 0.474 242 N N -1.477 117.269 118.700 0.077 0.000 2.331 242 N HA 0.555 5.295 4.740 -0.000 0.000 0.280 242 N C -1.703 173.940 175.510 0.222 0.000 1.155 242 N CA -0.963 52.184 53.050 0.161 0.000 0.822 242 N CB 2.277 40.856 38.487 0.154 0.000 1.619 242 N HN 0.644 nan 8.380 nan 0.000 0.476 243 Y N 0.301 120.707 120.300 0.176 0.000 2.425 243 Y HA 0.683 5.233 4.550 -0.000 0.000 0.344 243 Y C -1.468 174.529 175.900 0.162 0.000 0.969 243 Y CA -0.414 57.834 58.100 0.248 0.000 1.052 243 Y CB 2.294 40.929 38.460 0.292 0.000 1.215 243 Y HN 0.665 nan 8.280 nan 0.000 0.451 244 T N 5.313 119.437 114.554 -0.716 0.000 2.881 244 T HA 0.531 4.881 4.350 -0.000 0.000 0.291 244 T C 0.151 174.333 174.700 -0.863 0.000 0.990 244 T CA -0.347 61.410 62.100 -0.571 0.000 0.976 244 T CB 1.265 70.010 68.868 -0.205 0.000 0.970 244 T HN 0.978 nan 8.240 nan 0.000 0.438 245 G N 0.987 109.400 108.800 -0.645 0.000 2.574 245 G HA2 0.786 4.746 3.960 -0.000 0.000 0.248 245 G HA3 0.786 4.746 3.960 -0.000 0.000 0.248 245 G C 0.368 175.263 174.900 -0.009 0.000 1.422 245 G CA -0.060 44.902 45.100 -0.229 0.000 1.051 245 G HN 1.254 nan 8.290 nan 0.000 0.560 246 G N -2.967 105.916 108.800 0.137 0.000 2.663 246 G HA2 0.256 4.216 3.960 -0.000 0.000 0.686 246 G HA3 0.256 4.216 3.960 -0.000 0.000 0.686 246 G C 0.612 175.679 174.900 0.278 0.000 1.288 246 G CA 0.714 45.908 45.100 0.157 0.000 0.836 246 G HN 1.638 nan 8.290 nan 0.000 0.584 247 T N -4.309 110.399 114.554 0.256 0.000 3.023 247 T HA 0.307 4.657 4.350 -0.000 0.000 0.249 247 T C 1.731 176.650 174.700 0.364 0.000 1.050 247 T CA 1.962 64.277 62.100 0.359 0.000 1.088 247 T CB 0.180 69.136 68.868 0.146 0.000 0.946 247 T HN 1.911 nan 8.240 nan 0.000 0.480 248 T N -0.120 114.562 114.554 0.213 0.000 3.337 248 T HA 0.264 4.614 4.350 -0.000 0.000 0.299 248 T C 0.153 174.918 174.700 0.110 0.000 0.998 248 T CA -0.419 61.779 62.100 0.163 0.000 0.948 248 T CB -0.289 68.645 68.868 0.110 0.000 1.170 248 T HN 0.196 nan 8.240 nan 0.000 0.508 249 T N 5.225 119.839 114.554 0.100 0.000 2.908 249 T HA 0.229 4.579 4.350 -0.000 0.000 0.301 249 T C -2.590 172.136 174.700 0.042 0.000 1.019 249 T CA -0.439 61.694 62.100 0.055 0.000 1.152 249 T CB 0.323 69.208 68.868 0.028 0.000 0.966 249 T HN 0.178 nan 8.240 nan 0.000 0.540 250 P HA 0.232 nan 4.420 nan 0.000 0.271 250 P C -2.416 174.900 177.300 0.026 0.000 1.226 250 P CA -1.366 61.754 63.100 0.032 0.000 0.765 250 P CB -0.237 31.480 31.700 0.029 0.000 0.835 251 P HA 0.153 nan 4.420 nan 0.000 0.275 251 P C -0.733 176.588 177.300 0.035 0.000 1.228 251 P CA 0.158 63.278 63.100 0.033 0.000 0.786 251 P CB 0.605 32.325 31.700 0.033 0.000 0.927 252 V N 3.936 123.872 119.914 0.036 0.000 2.709 252 V HA 0.586 4.706 4.120 -0.000 0.000 0.308 252 V C -0.539 175.558 176.094 0.004 0.000 1.062 252 V CA -0.535 61.779 62.300 0.022 0.000 0.901 252 V CB 1.956 33.787 31.823 0.013 0.000 1.003 252 V HN 0.373 nan 8.190 nan 0.000 0.425 253 L N 3.932 125.165 121.223 0.018 0.000 2.565 253 L HA 0.601 4.941 4.340 -0.000 0.000 0.261 253 L C -0.865 176.064 176.870 0.097 0.000 0.932 253 L CA 0.052 54.897 54.840 0.009 0.000 0.878 253 L CB 2.458 44.521 42.059 0.006 0.000 1.333 253 L HN 0.725 nan 8.230 nan 0.000 0.409 254 Q N 3.134 122.962 119.800 0.046 0.000 2.301 254 Q HA 0.837 5.176 4.340 -0.000 0.000 0.267 254 Q C -1.636 174.443 176.000 0.132 0.000 1.035 254 Q CA -0.363 55.439 55.803 -0.001 0.000 0.856 254 Q CB 2.436 31.120 28.738 -0.090 0.000 1.337 254 Q HN 0.453 nan 8.270 nan 0.000 0.450 255 F N -2.005 117.886 119.950 -0.098 0.000 2.604 255 F HA 0.822 5.349 4.527 -0.000 0.000 0.316 255 F C -0.748 174.997 175.800 -0.092 0.000 1.136 255 F CA -0.811 57.125 58.000 -0.107 0.000 0.989 255 F CB 1.661 40.596 39.000 -0.108 0.000 1.258 255 F HN 0.393 nan 8.300 nan 0.000 0.451 256 T N 1.207 115.766 114.554 0.008 0.000 2.942 256 T HA 0.307 4.657 4.350 -0.000 0.000 0.327 256 T C -0.761 173.924 174.700 -0.024 0.000 1.360 256 T CA -0.691 61.378 62.100 -0.052 0.000 1.055 256 T CB 1.184 69.993 68.868 -0.099 0.000 1.261 256 T HN 0.911 nan 8.240 nan 0.000 0.485 257 N N 1.491 120.174 118.700 -0.028 0.000 2.295 257 N HA 0.083 4.823 4.740 -0.000 0.000 0.221 257 N C 0.939 176.435 175.510 -0.023 0.000 1.129 257 N CA 0.312 53.346 53.050 -0.027 0.000 0.836 257 N CB 0.072 38.536 38.487 -0.038 0.000 1.040 257 N HN 0.638 nan 8.380 nan 0.000 0.494 258 T N -3.036 111.499 114.554 -0.032 0.000 3.085 258 T HA 0.350 4.700 4.350 -0.000 0.000 0.264 258 T C 0.240 174.923 174.700 -0.029 0.000 1.019 258 T CA -0.414 61.669 62.100 -0.028 0.000 0.910 258 T CB 0.067 68.914 68.868 -0.035 0.000 1.059 258 T HN 0.041 nan 8.240 nan 0.000 0.542 259 L N 1.516 122.719 121.223 -0.034 0.000 2.346 259 L HA 0.639 4.979 4.340 -0.000 0.000 0.274 259 L C -0.548 176.299 176.870 -0.038 0.000 1.007 259 L CA -0.711 54.105 54.840 -0.039 0.000 0.818 259 L CB 2.320 44.345 42.059 -0.056 0.000 1.284 259 L HN 0.123 nan 8.230 nan 0.000 0.424 260 T N 0.200 114.735 114.554 -0.031 0.000 2.876 260 T HA 0.377 4.727 4.350 -0.000 0.000 0.289 260 T C -0.397 174.285 174.700 -0.030 0.000 1.014 260 T CA -0.452 61.633 62.100 -0.024 0.000 0.986 260 T CB 1.901 70.768 68.868 -0.002 0.000 1.021 260 T HN 0.412 nan 8.240 nan 0.000 0.458 261 T N 2.580 117.114 114.554 -0.034 0.000 2.758 261 T HA 0.430 4.780 4.350 -0.000 0.000 0.285 261 T C 0.250 174.970 174.700 0.034 0.000 0.981 261 T CA -0.468 61.609 62.100 -0.038 0.000 0.965 261 T CB 0.753 69.552 68.868 -0.116 0.000 0.927 261 T HN 0.345 nan 8.240 nan 0.000 0.448 262 V N 5.442 125.388 119.914 0.052 0.000 2.555 262 V HA 0.184 4.304 4.120 -0.000 0.000 0.286 262 V C 1.082 177.255 176.094 0.131 0.000 1.044 262 V CA -0.046 62.302 62.300 0.079 0.000 1.026 262 V CB 0.921 32.783 31.823 0.064 0.000 0.981 262 V HN 0.853 nan 8.190 nan 0.000 0.480 263 L N 4.823 126.126 121.223 0.133 0.000 2.640 263 L HA 0.291 4.631 4.340 -0.000 0.000 0.230 263 L C 0.482 177.416 176.870 0.106 0.000 1.123 263 L CA 0.059 54.996 54.840 0.162 0.000 0.900 263 L CB 0.037 42.195 42.059 0.164 0.000 1.146 263 L HN 0.466 nan 8.230 nan 0.000 0.484 264 L N 1.312 122.585 121.223 0.084 0.000 2.453 264 L HA 0.031 4.371 4.340 -0.000 0.000 0.272 264 L C 0.352 177.249 176.870 0.045 0.000 1.182 264 L CA -0.335 54.540 54.840 0.059 0.000 0.858 264 L CB 0.171 42.261 42.059 0.052 0.000 1.120 264 L HN 0.180 nan 8.230 nan 0.000 0.474 265 D N 1.719 122.136 120.400 0.028 0.000 2.478 265 D HA -0.008 4.632 4.640 -0.000 0.000 0.274 265 D C 0.992 177.300 176.300 0.013 0.000 1.234 265 D CA -0.523 53.484 54.000 0.011 0.000 1.069 265 D CB 0.254 41.052 40.800 -0.002 0.000 1.113 265 D HN 0.576 nan 8.370 nan 0.000 0.571 266 E N -0.237 119.965 120.200 0.004 0.000 2.267 266 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 266 E C 0.304 176.910 176.600 0.010 0.000 0.998 266 E CA 0.907 57.311 56.400 0.007 0.000 0.830 266 E CB -0.588 29.112 29.700 0.001 0.000 0.751 266 E HN 0.382 nan 8.360 nan 0.000 0.491 267 N N 0.578 119.285 118.700 0.011 0.000 2.270 267 N HA 0.100 4.840 4.740 -0.000 0.000 0.198 267 N C 0.853 176.375 175.510 0.021 0.000 1.117 267 N CA 0.818 53.877 53.050 0.015 0.000 0.845 267 N CB 0.997 39.491 38.487 0.013 0.000 0.980 267 N HN 0.441 nan 8.380 nan 0.000 0.486 268 G N 0.024 108.838 108.800 0.024 0.000 2.143 268 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.249 268 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.249 268 G C -0.203 174.718 174.900 0.034 0.000 0.981 268 G CA 0.173 45.291 45.100 0.030 0.000 0.665 268 G HN 0.183 nan 8.290 nan 0.000 0.528 269 V N 0.438 120.371 119.914 0.031 0.000 2.435 269 V HA 0.816 4.936 4.120 -0.000 0.000 0.290 269 V C 1.067 177.184 176.094 0.039 0.000 1.030 269 V CA -0.082 62.239 62.300 0.035 0.000 0.881 269 V CB 1.486 33.326 31.823 0.029 0.000 0.983 269 V HN 0.670 nan 8.190 nan 0.000 0.445 270 G N 4.256 113.087 108.800 0.050 0.000 2.531 270 G HA2 0.620 4.580 3.960 -0.000 0.000 0.313 270 G HA3 0.620 4.580 3.960 -0.000 0.000 0.313 270 G C -2.911 172.023 174.900 0.056 0.000 1.238 270 G CA -1.833 43.303 45.100 0.060 0.000 0.994 270 G HN 0.548 nan 8.290 nan 0.000 0.493 271 P HA 0.126 nan 4.420 nan 0.000 0.264 271 P C -0.533 176.808 177.300 0.069 0.000 1.183 271 P CA 0.356 63.491 63.100 0.057 0.000 0.763 271 P CB 0.493 32.235 31.700 0.069 0.000 0.807 272 L N 3.784 125.044 121.223 0.061 0.000 2.296 272 L HA 0.328 4.668 4.340 -0.000 0.000 0.286 272 L C -0.092 176.829 176.870 0.086 0.000 1.023 272 L CA -0.767 54.117 54.840 0.074 0.000 0.812 272 L CB 1.147 43.236 42.059 0.050 0.000 1.223 272 L HN 0.354 nan 8.230 nan 0.000 0.421 273 C N 3.757 123.131 119.300 0.123 0.000 2.459 273 C HA 0.081 4.541 4.460 -0.000 0.000 0.358 273 C C 1.866 176.922 174.990 0.111 0.000 1.162 273 C CA -0.751 58.344 59.018 0.128 0.000 1.559 273 C CB -1.128 26.703 27.740 0.152 0.000 2.132 273 C HN 0.861 nan 8.230 nan 0.000 0.536 274 K N 2.416 122.868 120.400 0.087 0.000 2.020 274 K HA -0.154 4.166 4.320 -0.000 0.000 0.212 274 K C 1.751 178.388 176.600 0.062 0.000 1.050 274 K CA 1.868 58.192 56.287 0.062 0.000 0.929 274 K CB -0.127 32.400 32.500 0.045 0.000 0.714 274 K HN 0.767 nan 8.250 nan 0.000 0.443 275 G N 0.376 109.222 108.800 0.077 0.000 3.707 275 G HA2 0.117 4.077 3.960 -0.000 0.000 0.286 275 G HA3 0.117 4.077 3.960 -0.000 0.000 0.286 275 G C -0.533 174.405 174.900 0.064 0.000 1.112 275 G CA -0.276 44.860 45.100 0.061 0.000 0.861 275 G HN 0.261 nan 8.290 nan 0.000 0.534 276 E N -1.499 118.759 120.200 0.097 0.000 2.971 276 E HA -0.154 4.196 4.350 -0.000 0.000 0.278 276 E C 0.950 177.562 176.600 0.019 0.000 1.009 276 E CA 0.875 57.354 56.400 0.133 0.000 0.862 276 E CB -1.375 28.420 29.700 0.158 0.000 1.436 276 E HN 0.546 nan 8.360 nan 0.000 0.434 277 G N 0.485 109.284 108.800 -0.002 0.000 2.335 277 G HA2 0.538 4.498 3.960 -0.000 0.000 0.314 277 G HA3 0.538 4.498 3.960 -0.000 0.000 0.314 277 G C -0.893 173.927 174.900 -0.133 0.000 1.129 277 G CA -0.684 44.334 45.100 -0.135 0.000 0.912 277 G HN 0.069 nan 8.290 nan 0.000 0.443 278 L N 2.871 123.950 121.223 -0.240 0.000 2.282 278 L HA 0.627 4.967 4.340 -0.000 0.000 0.288 278 L C -1.285 175.422 176.870 -0.273 0.000 1.033 278 L CA -1.104 53.644 54.840 -0.152 0.000 0.807 278 L CB 0.708 42.665 42.059 -0.170 0.000 1.209 278 L HN 0.479 nan 8.230 nan 0.000 0.423 279 Y N 5.644 125.874 120.300 -0.117 0.000 2.326 279 Y HA 0.542 5.092 4.550 -0.000 0.000 0.337 279 Y C -0.311 175.489 175.900 -0.167 0.000 1.023 279 Y CA -0.366 57.649 58.100 -0.142 0.000 1.143 279 Y CB 1.237 39.622 38.460 -0.125 0.000 1.183 279 Y HN 0.416 nan 8.280 nan 0.000 0.485 280 L N 3.576 124.714 121.223 -0.142 0.000 2.322 280 L HA 0.651 4.991 4.340 -0.000 0.000 0.281 280 L C -0.519 176.281 176.870 -0.117 0.000 1.014 280 L CA -0.481 54.157 54.840 -0.337 0.000 0.815 280 L CB 1.676 43.209 42.059 -0.878 0.000 1.247 280 L HN 0.573 nan 8.230 nan 0.000 0.421 281 S N 1.665 117.431 115.700 0.109 0.000 2.549 281 S HA 0.813 5.282 4.470 -0.000 0.000 0.280 281 S C -0.771 174.176 174.600 0.578 0.000 1.109 281 S CA -0.747 57.620 58.200 0.277 0.000 0.905 281 S CB 2.244 65.516 63.200 0.120 0.000 1.081 281 S HN 0.860 nan 8.310 nan 0.000 0.477 282 C N -0.228 119.450 119.300 0.630 0.000 3.275 282 C HA 0.914 5.374 4.460 -0.000 0.000 0.340 282 C C -1.382 173.754 174.990 0.244 0.000 1.366 282 C CA -0.753 58.587 59.018 0.536 0.000 1.227 282 C CB 0.642 28.703 27.740 0.536 0.000 1.512 282 C HN 1.011 nan 8.230 nan 0.000 0.461 283 V N 1.083 120.993 119.914 -0.006 0.000 2.852 283 V HA 0.669 4.789 4.120 -0.000 0.000 0.300 283 V C -2.035 173.980 176.094 -0.133 0.000 1.205 283 V CA 0.066 62.264 62.300 -0.170 0.000 0.940 283 V CB 2.019 33.557 31.823 -0.474 0.000 1.047 283 V HN 1.037 nan 8.190 nan 0.000 0.429 284 D N 7.374 127.712 120.400 -0.104 0.000 2.363 284 D HA 0.405 5.045 4.640 -0.000 0.000 0.258 284 D C -0.453 175.723 176.300 -0.206 0.000 1.259 284 D CA 0.013 53.942 54.000 -0.118 0.000 0.921 284 D CB 1.690 42.558 40.800 0.113 0.000 1.201 284 D HN 0.492 nan 8.370 nan 0.000 0.524 285 I N 2.094 122.457 120.570 -0.345 0.000 2.342 285 I HA 0.130 4.300 4.170 -0.000 0.000 0.291 285 I C 1.537 177.512 176.117 -0.236 0.000 1.010 285 I CA -0.428 60.726 61.300 -0.244 0.000 1.308 285 I CB 1.456 39.306 38.000 -0.250 0.000 1.400 285 I HN 0.115 nan 8.210 nan 0.000 0.488 286 M N 3.986 123.518 119.600 -0.114 0.000 2.510 286 M HA 0.275 4.755 4.480 -0.000 0.000 0.256 286 M C 0.937 177.185 176.300 -0.087 0.000 1.132 286 M CA 0.267 55.533 55.300 -0.057 0.000 1.105 286 M CB -0.537 32.031 32.600 -0.053 0.000 1.375 286 M HN 0.908 nan 8.290 nan 0.000 0.477 287 G N -0.826 107.883 108.800 -0.152 0.000 2.255 287 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.216 287 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.216 287 G C -1.893 172.780 174.900 -0.377 0.000 1.307 287 G CA -0.912 43.949 45.100 -0.400 0.000 1.162 287 G HN 0.238 nan 8.290 nan 0.000 0.494 288 W N 0.836 122.214 121.300 0.129 0.000 2.882 288 W HA 0.685 5.345 4.660 -0.000 0.000 0.345 288 W C 0.498 177.091 176.519 0.123 0.000 1.125 288 W CA -0.689 56.724 57.345 0.113 0.000 1.167 288 W CB 1.778 31.215 29.460 -0.039 0.000 1.431 288 W HN 0.952 nan 8.180 nan 0.000 0.543 289 R N 0.384 121.162 120.500 0.464 0.000 2.598 289 R HA 0.763 5.103 4.340 -0.000 0.000 0.279 289 R C -1.091 175.243 176.300 0.057 0.000 0.984 289 R CA -0.741 55.504 56.100 0.242 0.000 0.999 289 R CB 2.020 32.437 30.300 0.195 0.000 1.114 289 R HN 0.231 nan 8.270 nan 0.000 0.493 290 V N 1.005 120.862 119.914 -0.094 0.000 2.540 290 V HA 0.450 4.570 4.120 -0.000 0.000 0.302 290 V C 0.072 176.113 176.094 -0.090 0.000 1.035 290 V CA -0.256 61.920 62.300 -0.206 0.000 0.873 290 V CB 1.787 33.283 31.823 -0.545 0.000 0.992 290 V HN 1.091 nan 8.190 nan 0.000 0.428 291 T N 3.512 118.058 114.554 -0.014 0.000 2.754 291 T HA 0.363 4.713 4.350 -0.000 0.000 0.286 291 T C 0.881 175.532 174.700 -0.082 0.000 0.997 291 T CA -0.159 61.927 62.100 -0.023 0.000 0.982 291 T CB 0.663 69.575 68.868 0.074 0.000 1.027 291 T HN 0.792 nan 8.240 nan 0.000 0.529 292 R N 0.444 120.860 120.500 -0.141 0.000 2.313 292 R HA 0.159 4.499 4.340 -0.000 0.000 0.199 292 R C 0.033 176.241 176.300 -0.153 0.000 0.958 292 R CA 0.108 56.089 56.100 -0.199 0.000 1.047 292 R CB -0.041 30.042 30.300 -0.362 0.000 0.955 292 R HN 0.537 nan 8.270 nan 0.000 0.481 293 N N 0.620 119.264 118.700 -0.094 0.000 2.518 293 N HA 0.089 4.829 4.740 -0.000 0.000 0.254 293 N C -0.781 174.714 175.510 -0.025 0.000 0.979 293 N CA -0.382 52.575 53.050 -0.156 0.000 0.930 293 N CB 1.074 39.511 38.487 -0.083 0.000 1.152 293 N HN 0.132 nan 8.380 nan 0.000 0.505 294 Y N 0.267 120.559 120.300 -0.014 0.000 4.177 294 Y HA -0.308 4.242 4.550 -0.000 0.000 0.227 294 Y C -0.200 175.693 175.900 -0.012 0.000 1.154 294 Y CA 0.056 58.145 58.100 -0.017 0.000 1.887 294 Y CB -1.512 36.938 38.460 -0.017 0.000 1.594 294 Y HN 0.557 nan 8.280 nan 0.000 0.668 295 D N -1.597 118.867 120.400 0.107 0.000 2.751 295 D HA -0.166 4.474 4.640 -0.000 0.000 0.233 295 D C -0.216 176.179 176.300 0.158 0.000 1.149 295 D CA 1.140 55.193 54.000 0.088 0.000 0.682 295 D CB -1.047 39.816 40.800 0.106 0.000 1.068 295 D HN 0.234 nan 8.370 nan 0.000 0.429 296 V N 0.936 120.925 119.914 0.125 0.000 2.529 296 V HA 0.005 4.125 4.120 -0.000 0.000 0.292 296 V C 0.841 176.995 176.094 0.101 0.000 1.028 296 V CA 0.332 62.689 62.300 0.095 0.000 1.074 296 V CB 0.681 32.547 31.823 0.072 0.000 0.958 296 V HN 0.203 nan 8.190 nan 0.000 0.481 297 H N 3.736 122.668 119.070 -0.231 0.000 2.473 297 H HA 0.554 5.110 4.556 -0.000 0.000 0.327 297 H C -0.096 175.094 175.328 -0.229 0.000 1.105 297 H CA -0.332 55.571 56.048 -0.241 0.000 1.280 297 H CB 0.655 30.005 29.762 -0.687 0.000 1.450 297 H HN 0.646 nan 8.280 nan 0.000 0.492 298 H N 2.352 121.570 119.070 0.247 0.000 2.609 298 H HA 0.041 4.597 4.556 -0.000 0.000 0.344 298 H C -0.581 175.122 175.328 0.624 0.000 1.040 298 H CA -0.758 55.526 56.048 0.394 0.000 1.216 298 H CB 1.031 31.023 29.762 0.383 0.000 1.529 298 H HN 0.617 nan 8.280 nan 0.000 0.519 299 W N 2.267 123.966 121.300 0.666 0.000 2.158 299 W HA 0.190 4.850 4.660 -0.000 0.000 0.339 299 W C 0.819 177.528 176.519 0.318 0.000 1.294 299 W CA -0.143 57.439 57.345 0.396 0.000 1.231 299 W CB 0.523 30.124 29.460 0.236 0.000 1.143 299 W HN 0.333 nan 8.180 nan 0.000 0.571 300 R N 1.827 122.511 120.500 0.306 0.000 2.534 300 R HA 0.706 5.046 4.340 -0.000 0.000 0.301 300 R C -0.504 175.677 176.300 -0.198 0.000 0.961 300 R CA -0.703 55.255 56.100 -0.237 0.000 0.871 300 R CB 1.117 31.138 30.300 -0.465 0.000 1.170 300 R HN 0.571 nan 8.270 nan 0.000 0.446 301 G N 2.964 111.584 108.800 -0.300 0.000 2.569 301 G HA2 0.690 4.650 3.960 -0.000 0.000 0.300 301 G HA3 0.690 4.650 3.960 -0.000 0.000 0.300 301 G C -1.524 173.229 174.900 -0.244 0.000 1.269 301 G CA -0.666 44.312 45.100 -0.204 0.000 0.959 301 G HN 0.444 nan 8.290 nan 0.000 0.478 302 L N 1.103 122.234 121.223 -0.152 0.000 2.371 302 L HA 0.521 4.861 4.340 -0.000 0.000 0.262 302 L C -2.140 174.687 176.870 -0.071 0.000 1.006 302 L CA -2.161 52.593 54.840 -0.144 0.000 0.818 302 L CB 3.292 45.276 42.059 -0.125 0.000 1.354 302 L HN 0.346 nan 8.230 nan 0.000 0.415 303 P HA 0.149 nan 4.420 nan 0.000 0.274 303 P C -1.378 175.953 177.300 0.052 0.000 1.231 303 P CA -0.416 62.707 63.100 0.040 0.000 0.790 303 P CB 1.125 32.849 31.700 0.039 0.000 0.951 304 R N 2.094 122.674 120.500 0.133 0.000 2.562 304 R HA 0.382 4.722 4.340 -0.000 0.000 0.298 304 R C -1.335 175.057 176.300 0.154 0.000 0.961 304 R CA -0.830 55.292 56.100 0.037 0.000 0.881 304 R CB 0.927 31.188 30.300 -0.065 0.000 1.159 304 R HN 0.480 nan 8.270 nan 0.000 0.450 305 Y N 4.294 124.530 120.300 -0.106 0.000 2.361 305 Y HA 0.484 5.034 4.550 -0.000 0.000 0.332 305 Y C -1.668 174.128 175.900 -0.174 0.000 1.101 305 Y CA -0.533 57.580 58.100 0.022 0.000 1.137 305 Y CB 0.953 39.406 38.460 -0.011 0.000 1.207 305 Y HN 0.516 nan 8.280 nan 0.000 0.463 306 F N 5.123 124.590 119.950 -0.805 0.000 2.547 306 F HA 0.437 4.964 4.527 -0.000 0.000 0.316 306 F C -0.522 174.768 175.800 -0.849 0.000 1.121 306 F CA -0.975 56.652 58.000 -0.622 0.000 0.911 306 F CB 1.955 40.766 39.000 -0.315 0.000 1.179 306 F HN 0.328 nan 8.300 nan 0.000 0.443 307 K N 4.900 125.107 120.400 -0.321 0.000 2.559 307 K HA 0.604 4.924 4.320 -0.000 0.000 0.249 307 K C -1.616 174.962 176.600 -0.037 0.000 0.958 307 K CA -0.503 55.688 56.287 -0.160 0.000 0.901 307 K CB 0.943 33.459 32.500 0.026 0.000 1.124 307 K HN 0.588 nan 8.250 nan 0.000 0.437 308 I N 2.521 123.070 120.570 -0.035 0.000 2.359 308 I HA 0.205 4.375 4.170 -0.000 0.000 0.294 308 I C 0.137 176.237 176.117 -0.027 0.000 0.987 308 I CA -0.291 61.005 61.300 -0.006 0.000 1.225 308 I CB 2.048 40.038 38.000 -0.018 0.000 1.366 308 I HN 0.403 nan 8.210 nan 0.000 0.466 309 T N 7.145 121.701 114.554 0.003 0.000 2.767 309 T HA 0.702 5.052 4.350 -0.000 0.000 0.284 309 T C -0.314 174.397 174.700 0.019 0.000 0.973 309 T CA -0.356 61.747 62.100 0.005 0.000 0.996 309 T CB 0.463 69.348 68.868 0.028 0.000 0.927 309 T HN 0.190 nan 8.240 nan 0.000 0.456 310 L N 3.739 124.965 121.223 0.004 0.000 2.341 310 L HA 0.755 5.095 4.340 -0.000 0.000 0.267 310 L C 0.222 177.243 176.870 0.252 0.000 1.009 310 L CA -0.968 53.922 54.840 0.083 0.000 0.819 310 L CB 1.772 43.776 42.059 -0.092 0.000 1.323 310 L HN 0.599 nan 8.230 nan 0.000 0.425 311 R N 0.279 120.979 120.500 0.334 0.000 2.808 311 R HA 0.637 4.977 4.340 -0.000 0.000 0.272 311 R C -1.393 175.001 176.300 0.156 0.000 0.995 311 R CA -1.080 55.183 56.100 0.272 0.000 0.917 311 R CB 1.701 32.071 30.300 0.117 0.000 1.217 311 R HN 0.361 nan 8.270 nan 0.000 0.471 312 K N 1.568 121.865 120.400 -0.171 0.000 2.218 312 K HA 0.260 4.580 4.320 -0.000 0.000 0.276 312 K C -0.412 175.978 176.600 -0.350 0.000 1.022 312 K CA -0.621 55.367 56.287 -0.499 0.000 0.946 312 K CB 1.235 33.272 32.500 -0.772 0.000 1.000 312 K HN 0.418 nan 8.250 nan 0.000 0.468 313 R N 1.902 122.194 120.500 -0.347 0.000 2.621 313 R HA 0.262 4.602 4.340 -0.000 0.000 0.292 313 R C -1.656 174.475 176.300 -0.283 0.000 0.969 313 R CA -0.489 55.478 56.100 -0.222 0.000 0.887 313 R CB 0.794 31.051 30.300 -0.073 0.000 1.180 313 R HN 0.518 nan 8.270 nan 0.000 0.450 314 W N 4.846 126.108 121.300 -0.062 0.000 2.287 314 W HA 0.387 5.047 4.660 -0.000 0.000 0.313 314 W C -0.185 176.309 176.519 -0.041 0.000 1.267 314 W CA -0.260 57.050 57.345 -0.058 0.000 1.201 314 W CB 1.279 30.712 29.460 -0.045 0.000 1.196 314 W HN 0.309 nan 8.180 nan 0.000 0.536 315 V N 1.114 121.151 119.914 0.205 0.000 2.876 315 V HA 0.643 4.763 4.120 -0.000 0.000 0.312 315 V C -0.529 175.632 176.094 0.113 0.000 1.085 315 V CA -1.603 60.767 62.300 0.118 0.000 0.945 315 V CB 1.564 33.420 31.823 0.054 0.000 1.017 315 V HN 0.491 nan 8.190 nan 0.000 0.428 316 K N 0.000 120.444 120.400 0.073 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.316 56.287 0.048 0.000 0.838 316 K CB 0.000 32.517 32.500 0.028 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543