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 3n2n_1_A DATA FIRST_RESID 36 DATA SEQUENCE SMAcYGGFDL YFILDKSGSV LHHWNEIYYF VEQLAHKFIS PQLRMSFIVF DATA SEQUENCE STRGTTLMKL TEDREQIRQG LEELQKVLPG GDTYMHEGFE RASEQIYYEN DATA SEQUENCE RQGYRTASVI IALTDGELHE DLFFYSEREA NRSRDLGAIV YAVGVKDFNE DATA SEQUENCE TQLARIADSK DHVFPVNDGF QALQGIIHSI LKKSc 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 36 S HA 0.000 nan 4.470 nan 0.000 0.327 36 S C 0.000 174.547 174.600 -0.089 0.000 1.055 36 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 36 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 37 M N 2.257 121.805 119.600 -0.086 0.000 2.595 37 M HA 0.209 4.688 4.480 -0.001 0.000 0.248 37 M C 1.019 177.229 176.300 -0.149 0.000 1.119 37 M CA 0.328 55.566 55.300 -0.102 0.000 1.079 37 M CB -0.442 32.117 32.600 -0.067 0.000 1.472 37 M HN 0.719 nan 8.290 nan 0.000 0.501 38 A N 1.451 124.174 122.820 -0.162 0.000 2.548 38 A HA 0.164 4.484 4.320 -0.001 0.000 0.247 38 A C 0.722 178.111 177.584 -0.325 0.000 1.067 38 A CA -0.611 51.316 52.037 -0.183 0.000 0.757 38 A CB -0.375 18.542 19.000 -0.139 0.000 0.996 38 A HN 0.674 nan 8.150 nan 0.000 0.504 39 c N 1.752 120.199 118.600 -0.255 0.000 2.745 39 c HA 0.442 5.012 4.570 -0.001 0.000 0.387 39 c C 0.122 174.010 174.090 -0.336 0.000 1.312 39 c CA -1.035 55.116 56.329 -0.297 0.000 2.204 39 c CB -1.104 41.329 42.510 -0.128 0.000 2.686 39 c HN 0.647 nan 8.230 nan 0.000 0.705 40 Y N 0.688 120.962 120.300 -0.043 0.000 2.326 40 Y HA 0.454 5.003 4.550 -0.001 0.000 0.337 40 Y C 1.506 177.404 175.900 -0.004 0.000 1.023 40 Y CA 0.337 58.420 58.100 -0.028 0.000 1.143 40 Y CB 1.248 39.663 38.460 -0.074 0.000 1.183 40 Y HN 0.941 nan 8.280 nan 0.000 0.485 41 G N 2.178 111.087 108.800 0.182 0.000 2.448 41 G HA2 0.216 4.175 3.960 -0.001 0.000 0.218 41 G HA3 0.216 4.175 3.960 -0.001 0.000 0.218 41 G C 0.516 175.443 174.900 0.046 0.000 1.135 41 G CA 0.688 45.860 45.100 0.121 0.000 0.784 41 G HN 0.844 nan 8.290 nan 0.000 0.543 42 G N -1.492 107.370 108.800 0.104 0.000 2.660 42 G HA2 0.477 4.436 3.960 -0.001 0.000 0.294 42 G HA3 0.477 4.436 3.960 -0.001 0.000 0.294 42 G C -2.018 172.965 174.900 0.139 0.000 1.369 42 G CA -0.703 44.433 45.100 0.061 0.000 0.912 42 G HN 0.042 nan 8.290 nan 0.000 0.479 43 F N 1.971 121.859 119.950 -0.103 0.000 2.577 43 F HA 0.482 5.009 4.527 -0.001 0.000 0.344 43 F C -1.460 174.235 175.800 -0.174 0.000 1.145 43 F CA -2.103 55.800 58.000 -0.162 0.000 0.996 43 F CB 1.834 40.732 39.000 -0.170 0.000 1.248 43 F HN 0.225 nan 8.300 nan 0.000 0.447 44 D N 6.388 126.782 120.400 -0.011 0.000 2.381 44 D HA 0.307 4.946 4.640 -0.001 0.000 0.235 44 D C -1.021 175.014 176.300 -0.441 0.000 1.068 44 D CA -0.171 53.646 54.000 -0.304 0.000 0.832 44 D CB 2.482 43.188 40.800 -0.157 0.000 1.101 44 D HN 0.412 nan 8.370 nan 0.000 0.515 45 L N 3.586 124.395 121.223 -0.690 0.000 2.280 45 L HA 0.356 4.695 4.340 -0.001 0.000 0.287 45 L C -1.611 174.893 176.870 -0.611 0.000 1.023 45 L CA -0.634 53.848 54.840 -0.598 0.000 0.819 45 L CB 0.551 42.184 42.059 -0.709 0.000 1.212 45 L HN 0.200 nan 8.230 nan 0.000 0.420 46 Y N 5.310 125.456 120.300 -0.256 0.000 2.417 46 Y HA 0.426 4.975 4.550 -0.001 0.000 0.336 46 Y C -0.529 175.275 175.900 -0.162 0.000 0.961 46 Y CA -0.443 57.575 58.100 -0.137 0.000 1.215 46 Y CB 0.690 39.104 38.460 -0.077 0.000 1.120 46 Y HN 0.400 nan 8.280 nan 0.000 0.499 47 F N 4.393 124.475 119.950 0.220 0.000 2.445 47 F HA 0.375 4.902 4.527 -0.001 0.000 0.359 47 F C 0.218 176.132 175.800 0.190 0.000 1.101 47 F CA -0.344 57.787 58.000 0.218 0.000 1.177 47 F CB 0.480 39.655 39.000 0.293 0.000 1.110 47 F HN 0.275 nan 8.300 nan 0.000 0.522 48 I N 5.955 126.686 120.570 0.269 0.000 2.359 48 I HA 0.293 4.462 4.170 -0.001 0.000 0.284 48 I C -0.867 175.465 176.117 0.357 0.000 1.018 48 I CA -0.383 61.044 61.300 0.212 0.000 1.173 48 I CB 0.892 38.812 38.000 -0.133 0.000 1.326 48 I HN 0.380 nan 8.210 nan 0.000 0.462 49 L N 5.228 126.679 121.223 0.380 0.000 2.305 49 L HA 0.418 4.757 4.340 -0.001 0.000 0.284 49 L C -0.116 176.697 176.870 -0.095 0.000 1.013 49 L CA -0.739 54.246 54.840 0.241 0.000 0.819 49 L CB 1.686 43.913 42.059 0.280 0.000 1.227 49 L HN 0.475 nan 8.230 nan 0.000 0.417 50 D N 3.842 124.060 120.400 -0.303 0.000 2.358 50 D HA 0.033 4.672 4.640 -0.001 0.000 0.258 50 D C 0.308 176.455 176.300 -0.255 0.000 1.223 50 D CA 0.093 53.591 54.000 -0.836 0.000 0.886 50 D CB 0.987 41.597 40.800 -0.316 0.000 1.120 50 D HN 0.611 nan 8.370 nan 0.000 0.482 51 K N 0.977 121.122 120.400 -0.425 0.000 2.646 51 K HA 0.193 4.512 4.320 -0.001 0.000 0.206 51 K C 0.274 176.727 176.600 -0.244 0.000 1.069 51 K CA -0.747 55.359 56.287 -0.303 0.000 1.067 51 K CB 0.214 32.387 32.500 -0.545 0.000 0.807 51 K HN 0.191 nan 8.250 nan 0.000 0.482 52 S N -0.718 114.864 115.700 -0.196 0.000 2.608 52 S HA 0.245 4.715 4.470 -0.001 0.000 0.261 52 S C 1.479 176.043 174.600 -0.060 0.000 1.314 52 S CA -0.205 57.939 58.200 -0.093 0.000 0.992 52 S CB 1.056 64.238 63.200 -0.030 0.000 0.935 52 S HN 0.310 nan 8.310 nan 0.000 0.564 53 G N 0.751 109.532 108.800 -0.031 0.000 2.450 53 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.220 53 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.220 53 G C 1.582 176.474 174.900 -0.013 0.000 1.130 53 G CA 1.004 46.087 45.100 -0.028 0.000 0.760 53 G HN 1.084 nan 8.290 nan 0.000 0.557 54 S N 0.256 115.962 115.700 0.011 0.000 2.447 54 S HA -0.048 4.421 4.470 -0.001 0.000 0.233 54 S C 1.887 176.504 174.600 0.028 0.000 1.006 54 S CA 1.291 59.508 58.200 0.029 0.000 0.957 54 S CB -0.197 63.023 63.200 0.033 0.000 0.773 54 S HN 0.755 nan 8.310 nan 0.000 0.507 55 V N -1.350 118.580 119.914 0.027 0.000 3.271 55 V HA 0.448 4.567 4.120 -0.001 0.000 0.327 55 V C 1.534 177.704 176.094 0.128 0.000 1.389 55 V CA -0.193 62.159 62.300 0.087 0.000 1.156 55 V CB -0.401 31.481 31.823 0.098 0.000 1.103 55 V HN 0.300 nan 8.190 nan 0.000 0.453 56 L N 1.164 122.378 121.223 -0.015 0.000 2.089 56 L HA -0.144 4.195 4.340 -0.001 0.000 0.213 56 L C 2.235 178.961 176.870 -0.239 0.000 1.079 56 L CA 2.154 56.875 54.840 -0.199 0.000 0.758 56 L CB -0.844 40.974 42.059 -0.402 0.000 0.891 56 L HN 0.566 nan 8.230 nan 0.000 0.433 57 H N -2.855 116.325 119.070 0.183 0.000 2.594 57 H HA 0.206 4.761 4.556 -0.001 0.000 0.279 57 H C 0.592 175.892 175.328 -0.047 0.000 1.042 57 H CA 0.272 56.361 56.048 0.069 0.000 1.177 57 H CB 0.069 29.839 29.762 0.013 0.000 1.524 57 H HN 0.530 nan 8.280 nan 0.000 0.537 58 H N -1.542 117.626 119.070 0.163 0.000 2.784 58 H HA 0.004 4.559 4.556 -0.001 0.000 0.273 58 H C 1.756 177.159 175.328 0.124 0.000 1.112 58 H CA -0.388 55.736 56.048 0.126 0.000 1.162 58 H CB 0.343 30.166 29.762 0.101 0.000 1.586 58 H HN 0.366 nan 8.280 nan 0.000 0.548 59 W N 1.642 122.990 121.300 0.080 0.000 2.363 59 W HA -0.202 4.457 4.660 -0.001 0.000 0.296 59 W C 0.570 177.136 176.519 0.078 0.000 1.212 59 W CA 1.246 58.617 57.345 0.043 0.000 1.260 59 W CB 0.061 29.514 29.460 -0.013 0.000 1.131 59 W HN 0.216 nan 8.180 nan 0.000 0.530 60 N N 0.811 119.523 118.700 0.020 0.000 2.223 60 N HA -0.186 4.554 4.740 -0.001 0.000 0.185 60 N C 1.573 177.056 175.510 -0.045 0.000 1.016 60 N CA 1.627 54.662 53.050 -0.025 0.000 0.863 60 N CB -0.757 37.744 38.487 0.024 0.000 0.983 60 N HN 0.387 nan 8.380 nan 0.000 0.429 61 E N 0.310 120.488 120.200 -0.036 0.000 2.051 61 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 61 E C 1.943 178.510 176.600 -0.056 0.000 0.991 61 E CA 0.790 57.196 56.400 0.010 0.000 0.799 61 E CB -0.082 29.660 29.700 0.071 0.000 0.748 61 E HN 0.357 nan 8.360 nan 0.000 0.449 62 I N 0.081 120.508 120.570 -0.239 0.000 2.202 62 I HA -0.279 3.890 4.170 -0.001 0.000 0.242 62 I C 2.443 178.241 176.117 -0.531 0.000 1.091 62 I CA 1.095 62.150 61.300 -0.407 0.000 1.368 62 I CB -0.360 37.288 38.000 -0.588 0.000 1.058 62 I HN 0.157 nan 8.210 nan 0.000 0.410 63 Y N 0.606 120.370 120.300 -0.893 0.000 2.128 63 Y HA -0.398 4.151 4.550 -0.001 0.000 0.284 63 Y C 2.656 178.346 175.900 -0.350 0.000 1.154 63 Y CA 1.885 59.567 58.100 -0.696 0.000 1.149 63 Y CB -0.533 37.556 38.460 -0.619 0.000 0.976 63 Y HN 0.150 nan 8.280 nan 0.000 0.505 64 Y N -0.129 119.898 120.300 -0.455 0.000 2.224 64 Y HA -0.297 4.253 4.550 -0.001 0.000 0.289 64 Y C 2.181 177.837 175.900 -0.406 0.000 1.146 64 Y CA 1.653 59.487 58.100 -0.443 0.000 1.182 64 Y CB -0.993 37.345 38.460 -0.203 0.000 0.983 64 Y HN 0.325 nan 8.280 nan 0.000 0.524 65 F N -0.529 119.180 119.950 -0.403 0.000 2.095 65 F HA -0.248 4.278 4.527 -0.001 0.000 0.298 65 F C 2.160 177.712 175.800 -0.413 0.000 1.104 65 F CA 2.030 59.830 58.000 -0.333 0.000 1.232 65 F CB -0.627 38.279 39.000 -0.157 0.000 0.987 65 F HN -0.121 nan 8.300 nan 0.000 0.475 66 V N 0.226 119.911 119.914 -0.380 0.000 2.307 66 V HA -0.276 3.843 4.120 -0.001 0.000 0.245 66 V C 2.366 178.006 176.094 -0.756 0.000 1.045 66 V CA 2.189 64.049 62.300 -0.734 0.000 1.024 66 V CB -0.751 30.457 31.823 -1.025 0.000 0.651 66 V HN 0.406 nan 8.190 nan 0.000 0.449 67 E N -0.149 119.479 120.200 -0.954 0.000 2.077 67 E HA -0.286 4.063 4.350 -0.001 0.000 0.193 67 E C 2.310 178.411 176.600 -0.830 0.000 0.989 67 E CA 1.576 57.385 56.400 -0.985 0.000 0.800 67 E CB -0.068 28.896 29.700 -1.226 0.000 0.746 67 E HN 0.652 nan 8.360 nan 0.000 0.452 68 Q N 0.110 119.414 119.800 -0.827 0.000 2.061 68 Q HA -0.172 4.167 4.340 -0.001 0.000 0.204 68 Q C 2.464 178.338 176.000 -0.211 0.000 0.984 68 Q CA 1.428 56.830 55.803 -0.668 0.000 0.846 68 Q CB -0.029 28.093 28.738 -1.027 0.000 0.902 68 Q HN 0.373 nan 8.270 nan 0.000 0.421 69 L N -0.351 120.798 121.223 -0.124 0.000 2.056 69 L HA -0.162 4.178 4.340 -0.001 0.000 0.207 69 L C 2.488 179.477 176.870 0.198 0.000 1.078 69 L CA 0.862 55.788 54.840 0.143 0.000 0.749 69 L CB -0.558 41.612 42.059 0.186 0.000 0.901 69 L HN 0.224 nan 8.230 nan 0.000 0.433 70 A N -0.690 122.167 122.820 0.062 0.000 1.883 70 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 70 A C 2.034 179.729 177.584 0.185 0.000 1.186 70 A CA 1.657 53.781 52.037 0.145 0.000 0.624 70 A CB -1.013 18.045 19.000 0.096 0.000 0.822 70 A HN 0.492 nan 8.150 nan 0.000 0.444 71 H N -1.399 117.639 119.070 -0.053 0.000 2.457 71 H HA -0.048 4.507 4.556 -0.001 0.000 0.294 71 H C 2.127 177.386 175.328 -0.116 0.000 1.064 71 H CA 1.280 57.281 56.048 -0.079 0.000 1.330 71 H CB 0.164 29.854 29.762 -0.120 0.000 1.395 71 H HN 0.492 nan 8.280 nan 0.000 0.541 72 K N 0.516 120.881 120.400 -0.059 0.000 2.167 72 K HA -0.037 4.282 4.320 -0.001 0.000 0.203 72 K C -0.518 175.760 176.600 -0.536 0.000 1.052 72 K CA 0.559 56.632 56.287 -0.358 0.000 0.956 72 K CB 0.386 32.557 32.500 -0.549 0.000 0.735 72 K HN 0.024 nan 8.250 nan 0.000 0.451 73 F N 1.346 121.325 119.950 0.049 0.000 2.359 73 F HA 0.244 4.770 4.527 -0.001 0.000 0.370 73 F C 0.548 176.363 175.800 0.025 0.000 1.077 73 F CA -0.950 57.071 58.000 0.035 0.000 1.136 73 F CB 0.785 39.799 39.000 0.024 0.000 1.387 73 F HN -0.059 nan 8.300 nan 0.000 0.468 74 I N -1.644 119.006 120.570 0.134 0.000 3.928 74 I HA 0.251 4.420 4.170 -0.001 0.000 0.335 74 I C 0.822 176.979 176.117 0.066 0.000 1.325 74 I CA -0.062 61.285 61.300 0.079 0.000 1.107 74 I CB 0.145 38.162 38.000 0.028 0.000 1.014 74 I HN 0.339 nan 8.210 nan 0.000 0.400 75 S N 2.564 118.321 115.700 0.094 0.000 2.533 75 S HA 0.258 4.727 4.470 -0.001 0.000 0.282 75 S C -1.265 173.355 174.600 0.033 0.000 1.304 75 S CA -0.896 57.343 58.200 0.065 0.000 1.063 75 S CB 0.651 63.904 63.200 0.088 0.000 0.881 75 S HN 0.102 nan 8.310 nan 0.000 0.493 76 P HA -0.081 nan 4.420 nan 0.000 0.223 76 P C 0.953 178.243 177.300 -0.018 0.000 1.144 76 P CA 0.959 64.053 63.100 -0.010 0.000 0.783 76 P CB 0.058 31.752 31.700 -0.010 0.000 0.771 77 Q N -1.256 118.547 119.800 0.005 0.000 2.291 77 Q HA -0.079 4.260 4.340 -0.001 0.000 0.206 77 Q C 0.565 176.576 176.000 0.019 0.000 0.976 77 Q CA 0.474 56.289 55.803 0.019 0.000 0.875 77 Q CB -0.268 28.499 28.738 0.048 0.000 0.927 77 Q HN 0.222 nan 8.270 nan 0.000 0.450 78 L N 1.102 122.306 121.223 -0.031 0.000 2.272 78 L HA 0.272 4.611 4.340 -0.001 0.000 0.289 78 L C -0.817 175.924 176.870 -0.216 0.000 1.032 78 L CA -0.093 54.635 54.840 -0.187 0.000 0.810 78 L CB 0.954 42.872 42.059 -0.235 0.000 1.205 78 L HN -0.145 nan 8.230 nan 0.000 0.422 79 R N 6.562 126.887 120.500 -0.291 0.000 2.474 79 R HA 0.736 5.076 4.340 -0.001 0.000 0.295 79 R C -0.638 175.429 176.300 -0.387 0.000 0.980 79 R CA -0.672 55.263 56.100 -0.275 0.000 0.934 79 R CB 1.784 31.949 30.300 -0.226 0.000 1.101 79 R HN 0.808 nan 8.270 nan 0.000 0.469 80 M N -1.019 118.375 119.600 -0.344 0.000 2.572 80 M HA 0.548 5.027 4.480 -0.001 0.000 0.299 80 M C -1.012 175.029 176.300 -0.431 0.000 1.205 80 M CA -0.767 54.306 55.300 -0.379 0.000 0.876 80 M CB 2.488 34.980 32.600 -0.180 0.000 1.728 80 M HN 0.394 nan 8.290 nan 0.000 0.458 81 S N 1.127 116.608 115.700 -0.364 0.000 2.526 81 S HA 0.829 5.299 4.470 -0.001 0.000 0.293 81 S C -1.817 172.812 174.600 0.048 0.000 1.092 81 S CA -0.540 57.525 58.200 -0.225 0.000 0.980 81 S CB 1.107 64.276 63.200 -0.051 0.000 1.048 81 S HN 0.529 nan 8.310 nan 0.000 0.483 82 F N 3.996 124.048 119.950 0.171 0.000 2.388 82 F HA 0.580 5.106 4.527 -0.001 0.000 0.358 82 F C 0.034 175.942 175.800 0.181 0.000 1.122 82 F CA -1.305 56.816 58.000 0.203 0.000 1.056 82 F CB 0.822 39.909 39.000 0.146 0.000 1.155 82 F HN 0.373 nan 8.300 nan 0.000 0.461 83 I N 4.310 125.120 120.570 0.400 0.000 2.433 83 I HA 0.553 4.722 4.170 -0.001 0.000 0.292 83 I C -0.534 175.756 176.117 0.288 0.000 1.001 83 I CA -1.122 60.346 61.300 0.281 0.000 1.119 83 I CB 1.900 40.030 38.000 0.216 0.000 1.289 83 I HN 0.367 nan 8.210 nan 0.000 0.438 84 V N 3.741 123.791 119.914 0.226 0.000 2.667 84 V HA 0.758 4.877 4.120 -0.001 0.000 0.308 84 V C -0.849 175.371 176.094 0.209 0.000 1.048 84 V CA -0.724 61.679 62.300 0.172 0.000 0.928 84 V CB 1.631 33.484 31.823 0.050 0.000 1.004 84 V HN 0.639 nan 8.190 nan 0.000 0.444 85 F N 2.006 121.985 119.950 0.049 0.000 2.591 85 F HA 0.934 5.461 4.527 -0.001 0.000 0.309 85 F C 0.065 175.879 175.800 0.024 0.000 1.098 85 F CA 0.232 58.248 58.000 0.026 0.000 0.937 85 F CB 1.492 40.514 39.000 0.038 0.000 1.250 85 F HN 0.813 nan 8.300 nan 0.000 0.447 86 S N 0.695 116.457 115.700 0.105 0.000 3.962 86 S HA 0.200 4.670 4.470 -0.001 0.000 0.175 86 S C 0.984 175.697 174.600 0.188 0.000 1.091 86 S CA 0.466 58.718 58.200 0.087 0.000 1.174 86 S CB 0.196 63.366 63.200 -0.051 0.000 1.845 86 S HN 0.600 nan 8.310 nan 0.000 0.835 87 T N 2.565 117.149 114.554 0.051 0.000 2.759 87 T HA 0.128 4.478 4.350 -0.001 0.000 0.269 87 T C 0.749 175.320 174.700 -0.216 0.000 1.042 87 T CA 1.280 63.331 62.100 -0.082 0.000 1.140 87 T CB -0.330 68.474 68.868 -0.106 0.000 0.864 87 T HN 0.363 nan 8.240 nan 0.000 0.455 88 R N -0.464 119.988 120.500 -0.080 0.000 2.888 88 R HA 0.599 4.938 4.340 -0.001 0.000 0.266 88 R C -0.314 176.012 176.300 0.043 0.000 1.020 88 R CA -0.861 55.198 56.100 -0.069 0.000 0.963 88 R CB 1.765 32.014 30.300 -0.084 0.000 1.197 88 R HN 0.215 nan 8.270 nan 0.000 0.481 89 G N 0.381 109.199 108.800 0.028 0.000 2.343 89 G HA2 0.508 4.467 3.960 -0.001 0.000 0.319 89 G HA3 0.508 4.467 3.960 -0.001 0.000 0.319 89 G C -0.855 174.076 174.900 0.052 0.000 1.126 89 G CA -0.160 44.992 45.100 0.085 0.000 0.889 89 G HN 0.368 nan 8.290 nan 0.000 0.457 90 T N 0.716 115.318 114.554 0.079 0.000 2.916 90 T HA 0.408 4.757 4.350 -0.001 0.000 0.298 90 T C -0.120 174.634 174.700 0.090 0.000 1.031 90 T CA -0.477 61.659 62.100 0.060 0.000 0.993 90 T CB 1.791 70.681 68.868 0.037 0.000 1.045 90 T HN 0.350 nan 8.240 nan 0.000 0.454 91 T N 3.323 117.926 114.554 0.082 0.000 2.776 91 T HA 0.182 4.531 4.350 -0.001 0.000 0.292 91 T C 1.500 176.263 174.700 0.106 0.000 0.921 91 T CA -0.328 61.836 62.100 0.106 0.000 1.038 91 T CB 0.195 69.117 68.868 0.089 0.000 0.910 91 T HN 0.500 nan 8.240 nan 0.000 0.536 92 L N 3.576 124.889 121.223 0.150 0.000 2.109 92 L HA 0.334 4.673 4.340 -0.001 0.000 0.207 92 L C 0.801 177.763 176.870 0.154 0.000 1.086 92 L CA 1.156 56.088 54.840 0.153 0.000 0.760 92 L CB 0.122 42.301 42.059 0.199 0.000 0.910 92 L HN 0.543 nan 8.230 nan 0.000 0.437 93 M N 0.749 120.446 119.600 0.162 0.000 2.224 93 M HA 0.304 4.783 4.480 -0.001 0.000 0.281 93 M C -1.215 175.081 176.300 -0.007 0.000 1.025 93 M CA -0.745 54.589 55.300 0.056 0.000 0.954 93 M CB 1.337 33.936 32.600 -0.001 0.000 1.639 93 M HN -0.155 nan 8.290 nan 0.000 0.461 94 K N 2.725 123.120 120.400 -0.008 0.000 2.319 94 K HA 0.178 4.498 4.320 -0.001 0.000 0.265 94 K C -0.338 176.223 176.600 -0.064 0.000 1.000 94 K CA -0.564 55.720 56.287 -0.005 0.000 0.943 94 K CB 0.658 33.157 32.500 -0.000 0.000 0.950 94 K HN 0.712 nan 8.250 nan 0.000 0.485 95 L N 1.725 122.920 121.223 -0.046 0.000 2.706 95 L HA -0.096 4.244 4.340 -0.001 0.000 0.282 95 L C 0.190 176.992 176.870 -0.113 0.000 1.219 95 L CA 1.574 56.336 54.840 -0.131 0.000 0.935 95 L CB -0.162 41.847 42.059 -0.083 0.000 1.204 95 L HN 0.701 nan 8.230 nan 0.000 0.491 96 T N 2.501 116.954 114.554 -0.168 0.000 2.942 96 T HA 0.427 4.777 4.350 -0.001 0.000 0.327 96 T C 0.240 174.858 174.700 -0.137 0.000 1.360 96 T CA 0.042 62.067 62.100 -0.124 0.000 1.055 96 T CB 1.177 69.983 68.868 -0.103 0.000 1.261 96 T HN 0.748 nan 8.240 nan 0.000 0.485 97 E N 1.561 121.704 120.200 -0.096 0.000 2.472 97 E HA 0.212 4.561 4.350 -0.001 0.000 0.196 97 E C 0.064 176.631 176.600 -0.054 0.000 1.033 97 E CA -0.142 56.209 56.400 -0.081 0.000 0.886 97 E CB 0.128 29.787 29.700 -0.068 0.000 0.944 97 E HN 0.507 nan 8.360 nan 0.000 0.492 98 D N 0.589 120.960 120.400 -0.049 0.000 2.346 98 D HA 0.097 4.736 4.640 -0.001 0.000 0.260 98 D C 0.618 176.907 176.300 -0.019 0.000 1.252 98 D CA -0.138 53.845 54.000 -0.028 0.000 0.895 98 D CB 0.662 41.448 40.800 -0.023 0.000 1.097 98 D HN -0.120 nan 8.370 nan 0.000 0.489 99 R N 2.101 122.598 120.500 -0.004 0.000 2.189 99 R HA -0.041 4.298 4.340 -0.001 0.000 0.223 99 R C 1.528 177.845 176.300 0.028 0.000 1.092 99 R CA 0.815 56.924 56.100 0.015 0.000 0.989 99 R CB 0.041 30.351 30.300 0.016 0.000 0.876 99 R HN 0.506 nan 8.270 nan 0.000 0.457 100 E N 0.058 120.269 120.200 0.018 0.000 2.106 100 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 100 E C 1.743 178.364 176.600 0.034 0.000 0.984 100 E CA 0.853 57.268 56.400 0.026 0.000 0.806 100 E CB 0.110 29.819 29.700 0.016 0.000 0.750 100 E HN 0.307 nan 8.360 nan 0.000 0.458 101 Q N 0.267 120.078 119.800 0.019 0.000 2.119 101 Q HA -0.029 4.310 4.340 -0.001 0.000 0.201 101 Q C 2.432 178.455 176.000 0.038 0.000 0.972 101 Q CA 0.631 56.445 55.803 0.018 0.000 0.847 101 Q CB -0.238 28.494 28.738 -0.011 0.000 0.903 101 Q HN 0.365 nan 8.270 nan 0.000 0.433 102 I N 0.415 121.002 120.570 0.028 0.000 2.226 102 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 102 I C 2.706 178.944 176.117 0.201 0.000 1.100 102 I CA 1.066 62.416 61.300 0.083 0.000 1.374 102 I CB -0.264 37.767 38.000 0.053 0.000 1.057 102 I HN 0.157 nan 8.210 nan 0.000 0.413 103 R N 0.924 121.509 120.500 0.142 0.000 2.083 103 R HA -0.235 4.104 4.340 -0.001 0.000 0.237 103 R C 2.265 178.656 176.300 0.152 0.000 1.137 103 R CA 1.846 58.036 56.100 0.150 0.000 0.951 103 R CB -0.179 30.179 30.300 0.097 0.000 0.851 103 R HN 0.425 nan 8.270 nan 0.000 0.434 104 Q N -0.899 118.974 119.800 0.122 0.000 2.119 104 Q HA -0.060 4.280 4.340 -0.001 0.000 0.201 104 Q C 2.097 178.188 176.000 0.152 0.000 0.972 104 Q CA 1.310 57.179 55.803 0.109 0.000 0.847 104 Q CB -0.135 28.649 28.738 0.076 0.000 0.903 104 Q HN 0.567 nan 8.270 nan 0.000 0.433 105 G N 1.053 109.985 108.800 0.220 0.000 2.446 105 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 105 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 105 G C 1.387 176.499 174.900 0.353 0.000 1.168 105 G CA 0.588 45.908 45.100 0.366 0.000 0.771 105 G HN 0.182 nan 8.290 nan 0.000 0.551 106 L N 0.053 121.474 121.223 0.331 0.000 2.083 106 L HA -0.064 4.275 4.340 -0.001 0.000 0.209 106 L C 2.901 179.886 176.870 0.192 0.000 1.083 106 L CA 1.239 56.203 54.840 0.206 0.000 0.752 106 L CB -0.428 41.749 42.059 0.196 0.000 0.899 106 L HN 0.304 nan 8.230 nan 0.000 0.433 107 E N 0.053 120.338 120.200 0.143 0.000 2.085 107 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 107 E C 2.074 178.688 176.600 0.023 0.000 0.994 107 E CA 1.383 57.823 56.400 0.066 0.000 0.801 107 E CB -0.027 29.712 29.700 0.066 0.000 0.743 107 E HN 0.537 nan 8.360 nan 0.000 0.453 108 E N 0.557 120.794 120.200 0.062 0.000 2.107 108 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 108 E C 2.170 178.791 176.600 0.035 0.000 0.982 108 E CA 0.506 56.931 56.400 0.043 0.000 0.809 108 E CB 0.018 29.763 29.700 0.075 0.000 0.756 108 E HN 0.208 nan 8.360 nan 0.000 0.459 109 L N 1.101 122.375 121.223 0.085 0.000 2.083 109 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 109 L C 2.763 179.719 176.870 0.144 0.000 1.083 109 L CA 0.972 55.921 54.840 0.181 0.000 0.752 109 L CB -0.311 41.852 42.059 0.172 0.000 0.899 109 L HN 0.230 nan 8.230 nan 0.000 0.433 110 Q N 0.818 120.459 119.800 -0.265 0.000 2.170 110 Q HA -0.206 4.133 4.340 -0.001 0.000 0.203 110 Q C 1.741 177.633 176.000 -0.179 0.000 0.976 110 Q CA 1.469 56.900 55.803 -0.620 0.000 0.858 110 Q CB 0.125 28.439 28.738 -0.708 0.000 0.907 110 Q HN 0.475 nan 8.270 nan 0.000 0.433 111 K N -0.071 120.259 120.400 -0.117 0.000 2.444 111 K HA 0.115 4.434 4.320 -0.001 0.000 0.193 111 K C 0.302 176.800 176.600 -0.170 0.000 1.024 111 K CA -0.203 56.019 56.287 -0.110 0.000 1.077 111 K CB 0.604 33.053 32.500 -0.084 0.000 0.833 111 K HN -0.022 nan 8.250 nan 0.000 0.517 112 V N 2.516 122.278 119.914 -0.255 0.000 2.694 112 V HA -0.057 4.062 4.120 -0.001 0.000 0.306 112 V C 0.216 175.940 176.094 -0.617 0.000 1.054 112 V CA 0.487 62.455 62.300 -0.553 0.000 1.161 112 V CB 0.343 31.545 31.823 -1.034 0.000 0.916 112 V HN 0.178 nan 8.190 nan 0.000 0.490 113 L N 7.599 128.544 121.223 -0.464 0.000 2.295 113 L HA 0.430 4.769 4.340 -0.001 0.000 0.281 113 L C -2.230 174.428 176.870 -0.353 0.000 1.018 113 L CA -1.730 52.907 54.840 -0.338 0.000 0.841 113 L CB 1.347 43.284 42.059 -0.204 0.000 1.218 113 L HN 0.475 nan 8.230 nan 0.000 0.424 114 P HA 0.394 nan 4.420 nan 0.000 0.268 114 P C 0.003 177.196 177.300 -0.179 0.000 1.208 114 P CA -0.105 62.833 63.100 -0.270 0.000 0.777 114 P CB 0.950 32.551 31.700 -0.165 0.000 0.875 115 G N -0.660 108.053 108.800 -0.145 0.000 2.358 115 G HA2 0.548 4.507 3.960 -0.001 0.000 0.301 115 G HA3 0.548 4.507 3.960 -0.001 0.000 0.301 115 G C -0.578 174.283 174.900 -0.065 0.000 1.539 115 G CA 0.511 45.556 45.100 -0.092 0.000 0.893 115 G HN 0.835 nan 8.290 nan 0.000 0.636 116 G N 0.157 108.943 108.800 -0.023 0.000 2.660 116 G HA2 0.223 4.182 3.960 -0.001 0.000 0.247 116 G HA3 0.223 4.182 3.960 -0.001 0.000 0.247 116 G C -0.326 174.610 174.900 0.060 0.000 1.328 116 G CA 0.128 45.235 45.100 0.011 0.000 0.884 116 G HN 0.969 nan 8.290 nan 0.000 0.531 117 D N -0.583 119.891 120.400 0.123 0.000 2.414 117 D HA 0.486 5.125 4.640 -0.001 0.000 0.259 117 D C 0.559 177.011 176.300 0.252 0.000 1.269 117 D CA 0.648 54.785 54.000 0.228 0.000 1.028 117 D CB 0.319 41.379 40.800 0.434 0.000 1.093 117 D HN 0.411 nan 8.370 nan 0.000 0.545 118 T N 0.840 115.556 114.554 0.271 0.000 3.390 118 T HA 0.159 4.508 4.350 -0.001 0.000 0.351 118 T C -0.459 174.427 174.700 0.310 0.000 1.759 118 T CA -0.380 61.897 62.100 0.297 0.000 1.561 118 T CB -0.572 68.378 68.868 0.137 0.000 1.011 118 T HN 0.179 nan 8.240 nan 0.000 0.689 119 Y N 2.281 122.720 120.300 0.231 0.000 2.735 119 Y HA 0.303 4.852 4.550 -0.001 0.000 0.354 119 Y C 1.582 177.412 175.900 -0.117 0.000 1.288 119 Y CA -1.024 57.145 58.100 0.114 0.000 1.836 119 Y CB -0.144 38.340 38.460 0.040 0.000 1.920 119 Y HN 0.519 nan 8.280 nan 0.000 0.438 120 M N 0.681 120.162 119.600 -0.199 0.000 2.202 120 M HA -0.240 4.240 4.480 -0.001 0.000 0.262 120 M C 2.569 178.652 176.300 -0.360 0.000 1.063 120 M CA 1.776 56.540 55.300 -0.893 0.000 1.097 120 M CB -0.176 32.022 32.600 -0.669 0.000 1.382 120 M HN 0.723 nan 8.290 nan 0.000 0.413 121 H N -0.847 118.160 119.070 -0.105 0.000 2.422 121 H HA -0.154 4.402 4.556 -0.001 0.000 0.298 121 H C 1.302 176.662 175.328 0.053 0.000 1.098 121 H CA 1.810 57.863 56.048 0.008 0.000 1.315 121 H CB -0.826 28.955 29.762 0.032 0.000 1.382 121 H HN 0.573 nan 8.280 nan 0.000 0.523 122 E N 0.717 120.582 120.200 -0.558 0.000 2.150 122 E HA -0.055 4.294 4.350 -0.001 0.000 0.193 122 E C 2.578 179.111 176.600 -0.111 0.000 0.985 122 E CA 0.612 56.828 56.400 -0.307 0.000 0.814 122 E CB -0.152 29.374 29.700 -0.290 0.000 0.752 122 E HN 0.686 nan 8.360 nan 0.000 0.466 123 G N 0.847 109.557 108.800 -0.150 0.000 2.446 123 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.217 123 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.217 123 G C 1.279 176.089 174.900 -0.149 0.000 1.168 123 G CA 0.469 45.498 45.100 -0.119 0.000 0.771 123 G HN 0.146 nan 8.290 nan 0.000 0.551 124 F N 1.066 120.932 119.950 -0.140 0.000 2.171 124 F HA 0.035 4.561 4.527 -0.001 0.000 0.300 124 F C 2.774 178.531 175.800 -0.072 0.000 1.090 124 F CA 1.511 59.455 58.000 -0.094 0.000 1.293 124 F CB -0.121 38.823 39.000 -0.093 0.000 1.013 124 F HN 0.191 nan 8.300 nan 0.000 0.486 125 E N -0.174 120.089 120.200 0.106 0.000 2.085 125 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 125 E C 2.323 178.933 176.600 0.017 0.000 0.994 125 E CA 0.885 57.315 56.400 0.050 0.000 0.801 125 E CB -0.078 29.642 29.700 0.033 0.000 0.743 125 E HN 0.208 nan 8.360 nan 0.000 0.453 126 R N 0.219 120.723 120.500 0.006 0.000 2.096 126 R HA -0.071 4.268 4.340 -0.001 0.000 0.235 126 R C 2.111 178.411 176.300 0.001 0.000 1.127 126 R CA 1.177 57.288 56.100 0.018 0.000 0.968 126 R CB -0.725 29.599 30.300 0.040 0.000 0.861 126 R HN 0.175 nan 8.270 nan 0.000 0.440 127 A N 0.459 123.236 122.820 -0.070 0.000 1.872 127 A HA -0.073 4.247 4.320 -0.001 0.000 0.214 127 A C 2.411 179.837 177.584 -0.263 0.000 1.187 127 A CA 1.535 53.426 52.037 -0.243 0.000 0.614 127 A CB -0.523 18.268 19.000 -0.348 0.000 0.826 127 A HN 0.247 nan 8.150 nan 0.000 0.442 128 S N -0.145 115.490 115.700 -0.109 0.000 2.370 128 S HA -0.202 4.267 4.470 -0.001 0.000 0.226 128 S C 1.841 176.459 174.600 0.030 0.000 1.033 128 S CA 1.706 59.883 58.200 -0.038 0.000 1.011 128 S CB -0.344 62.863 63.200 0.013 0.000 0.852 128 S HN 0.683 nan 8.310 nan 0.000 0.457 129 E N 0.959 121.182 120.200 0.038 0.000 2.058 129 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 129 E C 2.412 179.121 176.600 0.182 0.000 0.997 129 E CA 1.336 57.795 56.400 0.099 0.000 0.801 129 E CB -0.153 29.584 29.700 0.063 0.000 0.746 129 E HN 0.575 nan 8.360 nan 0.000 0.450 130 Q N 0.128 120.011 119.800 0.139 0.000 2.079 130 Q HA -0.122 4.217 4.340 -0.001 0.000 0.200 130 Q C 2.345 178.496 176.000 0.251 0.000 0.974 130 Q CA 1.015 56.959 55.803 0.235 0.000 0.840 130 Q CB -0.093 28.826 28.738 0.301 0.000 0.898 130 Q HN 0.348 nan 8.270 nan 0.000 0.430 131 I N -0.088 120.531 120.570 0.083 0.000 2.226 131 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 131 I C 2.310 178.505 176.117 0.131 0.000 1.100 131 I CA 1.285 62.627 61.300 0.071 0.000 1.374 131 I CB -0.336 37.616 38.000 -0.081 0.000 1.057 131 I HN 0.211 nan 8.210 nan 0.000 0.413 132 Y N 0.815 121.146 120.300 0.051 0.000 2.145 132 Y HA -0.379 4.170 4.550 -0.002 0.000 0.286 132 Y C 2.605 178.559 175.900 0.091 0.000 1.145 132 Y CA 1.851 59.987 58.100 0.060 0.000 1.148 132 Y CB -0.739 37.756 38.460 0.058 0.000 0.981 132 Y HN 0.238 nan 8.280 nan 0.000 0.507 133 Y N 0.990 121.319 120.300 0.048 0.000 2.128 133 Y HA -0.243 4.307 4.550 -0.001 0.000 0.284 133 Y C 2.249 178.121 175.900 -0.047 0.000 1.154 133 Y CA 2.110 60.194 58.100 -0.027 0.000 1.149 133 Y CB -0.305 38.198 38.460 0.072 0.000 0.976 133 Y HN 0.111 nan 8.280 nan 0.000 0.505 134 E N 0.509 120.582 120.200 -0.213 0.000 2.110 134 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 134 E C 1.780 178.261 176.600 -0.197 0.000 0.988 134 E CA 1.070 57.318 56.400 -0.252 0.000 0.804 134 E CB -0.524 29.196 29.700 0.033 0.000 0.745 134 E HN 0.572 nan 8.360 nan 0.000 0.458 135 N N 1.180 119.789 118.700 -0.151 0.000 2.094 135 N HA -0.156 4.583 4.740 -0.001 0.000 0.191 135 N C 1.719 177.106 175.510 -0.204 0.000 1.023 135 N CA 0.898 53.866 53.050 -0.137 0.000 0.857 135 N CB -0.348 38.065 38.487 -0.124 0.000 1.013 135 N HN 0.169 nan 8.380 nan 0.000 0.426 136 R N 0.370 120.676 120.500 -0.323 0.000 2.241 136 R HA -0.011 4.328 4.340 -0.001 0.000 0.224 136 R C 1.538 177.700 176.300 -0.230 0.000 1.101 136 R CA 0.687 56.611 56.100 -0.292 0.000 0.995 136 R CB 0.034 30.136 30.300 -0.330 0.000 0.870 136 R HN 0.282 nan 8.270 nan 0.000 0.463 137 Q N -0.753 118.906 119.800 -0.235 0.000 2.311 137 Q HA 0.039 4.378 4.340 -0.001 0.000 0.203 137 Q C 1.345 177.234 176.000 -0.184 0.000 0.954 137 Q CA 1.164 56.885 55.803 -0.137 0.000 0.885 137 Q CB 0.227 28.961 28.738 -0.007 0.000 0.963 137 Q HN 0.517 nan 8.270 nan 0.000 0.471 138 G N 0.125 108.829 108.800 -0.161 0.000 2.147 138 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.244 138 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.244 138 G C -0.480 174.272 174.900 -0.247 0.000 1.005 138 G CA 0.056 45.035 45.100 -0.202 0.000 0.713 138 G HN 0.264 nan 8.290 nan 0.000 0.515 139 Y N -0.349 119.929 120.300 -0.036 0.000 2.320 139 Y HA 0.532 5.081 4.550 -0.001 0.000 0.324 139 Y C 1.139 177.052 175.900 0.022 0.000 1.190 139 Y CA -0.833 57.264 58.100 -0.006 0.000 1.215 139 Y CB 0.824 39.283 38.460 -0.002 0.000 1.221 139 Y HN 0.185 nan 8.280 nan 0.000 0.486 140 R N 2.410 123.037 120.500 0.212 0.000 2.291 140 R HA 0.191 4.530 4.340 -0.001 0.000 0.333 140 R C -0.863 175.589 176.300 0.255 0.000 1.082 140 R CA -0.017 56.194 56.100 0.184 0.000 0.948 140 R CB -0.252 30.125 30.300 0.129 0.000 1.009 140 R HN 0.825 nan 8.270 nan 0.000 0.460 141 T N 0.964 115.651 114.554 0.222 0.000 2.863 141 T HA 0.577 4.926 4.350 -0.001 0.000 0.285 141 T C -0.177 174.561 174.700 0.063 0.000 1.009 141 T CA -0.964 61.236 62.100 0.167 0.000 0.989 141 T CB 1.956 70.903 68.868 0.131 0.000 1.004 141 T HN 0.525 nan 8.240 nan 0.000 0.455 142 A N 2.640 125.332 122.820 -0.214 0.000 2.376 142 A HA 0.568 4.887 4.320 -0.001 0.000 0.298 142 A C 0.428 178.024 177.584 0.020 0.000 1.271 142 A CA -0.637 51.141 52.037 -0.431 0.000 0.926 142 A CB -0.353 17.980 19.000 -1.111 0.000 1.141 142 A HN 0.778 nan 8.150 nan 0.000 0.539 143 S N 2.015 117.765 115.700 0.083 0.000 2.423 143 S HA 0.448 4.918 4.470 -0.001 0.000 0.317 143 S C -0.232 174.498 174.600 0.218 0.000 1.065 143 S CA -0.407 57.922 58.200 0.216 0.000 1.111 143 S CB 0.702 64.027 63.200 0.208 0.000 0.968 143 S HN 0.512 nan 8.310 nan 0.000 0.474 144 V N 5.257 125.332 119.914 0.268 0.000 2.448 144 V HA 0.492 4.611 4.120 -0.001 0.000 0.295 144 V C -0.193 176.042 176.094 0.235 0.000 1.025 144 V CA -0.661 61.794 62.300 0.258 0.000 0.859 144 V CB 1.559 33.561 31.823 0.298 0.000 0.988 144 V HN 0.750 nan 8.190 nan 0.000 0.431 145 I N 5.492 126.194 120.570 0.219 0.000 2.354 145 I HA 0.480 4.650 4.170 -0.001 0.000 0.292 145 I C -0.567 175.648 176.117 0.163 0.000 0.989 145 I CA -0.339 61.044 61.300 0.138 0.000 1.188 145 I CB 1.623 39.660 38.000 0.062 0.000 1.342 145 I HN 0.448 nan 8.210 nan 0.000 0.457 146 I N 6.264 126.859 120.570 0.042 0.000 2.354 146 I HA 0.445 4.614 4.170 -0.001 0.000 0.286 146 I C 0.085 176.282 176.117 0.133 0.000 1.007 146 I CA -0.444 60.927 61.300 0.119 0.000 1.167 146 I CB 1.563 39.596 38.000 0.054 0.000 1.320 146 I HN 0.556 nan 8.210 nan 0.000 0.458 147 A N 7.995 130.900 122.820 0.142 0.000 2.249 147 A HA 0.650 4.970 4.320 -0.001 0.000 0.314 147 A C -0.581 177.070 177.584 0.113 0.000 1.290 147 A CA -0.469 51.645 52.037 0.129 0.000 0.893 147 A CB 0.571 19.657 19.000 0.143 0.000 1.165 147 A HN 0.575 nan 8.150 nan 0.000 0.530 148 L N 2.796 124.086 121.223 0.111 0.000 2.257 148 L HA 0.631 4.971 4.340 -0.001 0.000 0.290 148 L C 0.401 177.307 176.870 0.061 0.000 1.044 148 L CA 0.396 55.230 54.840 -0.011 0.000 0.810 148 L CB 0.614 42.620 42.059 -0.088 0.000 1.193 148 L HN 0.866 nan 8.230 nan 0.000 0.425 149 T N 0.507 115.067 114.554 0.011 0.000 2.802 149 T HA 0.222 4.571 4.350 -0.001 0.000 0.311 149 T C 0.130 174.830 174.700 -0.000 0.000 1.405 149 T CA -0.495 61.647 62.100 0.069 0.000 1.016 149 T CB 1.447 70.440 68.868 0.208 0.000 1.352 149 T HN 0.667 nan 8.240 nan 0.000 0.498 150 D N 0.496 120.920 120.400 0.039 0.000 2.349 150 D HA 0.225 4.864 4.640 -0.001 0.000 0.215 150 D C 1.563 177.954 176.300 0.152 0.000 1.016 150 D CA 1.017 55.059 54.000 0.070 0.000 0.870 150 D CB -0.483 40.337 40.800 0.033 0.000 0.917 150 D HN 1.215 nan 8.370 nan 0.000 0.524 151 G N 0.445 109.321 108.800 0.127 0.000 2.168 151 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.263 151 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.263 151 G C 0.009 175.025 174.900 0.193 0.000 0.977 151 G CA 0.194 45.389 45.100 0.159 0.000 0.659 151 G HN 0.481 nan 8.290 nan 0.000 0.533 152 E N 0.137 120.417 120.200 0.132 0.000 1.972 152 E HA 0.392 4.742 4.350 -0.001 0.000 0.292 152 E C -0.186 176.436 176.600 0.037 0.000 1.193 152 E CA -0.227 56.245 56.400 0.120 0.000 1.228 152 E CB 0.195 29.948 29.700 0.087 0.000 1.167 152 E HN 0.274 nan 8.360 nan 0.000 0.479 153 L N 2.570 123.850 121.223 0.095 0.000 2.307 153 L HA 0.215 4.554 4.340 -0.001 0.000 0.284 153 L C 0.296 177.269 176.870 0.171 0.000 1.023 153 L CA -0.744 54.092 54.840 -0.005 0.000 0.810 153 L CB 0.791 42.731 42.059 -0.197 0.000 1.231 153 L HN 0.350 nan 8.230 nan 0.000 0.423 154 H N 1.606 120.755 119.070 0.132 0.000 2.757 154 H HA 0.014 4.569 4.556 -0.001 0.000 0.370 154 H C 0.873 176.275 175.328 0.123 0.000 1.172 154 H CA 0.053 56.166 56.048 0.108 0.000 1.426 154 H CB 0.669 30.466 29.762 0.058 0.000 1.438 154 H HN 0.679 nan 8.280 nan 0.000 0.612 155 E N 0.887 121.215 120.200 0.214 0.000 2.048 155 E HA -0.247 4.102 4.350 -0.001 0.000 0.202 155 E C 0.860 177.510 176.600 0.084 0.000 1.021 155 E CA 1.845 58.316 56.400 0.118 0.000 0.825 155 E CB 0.199 29.916 29.700 0.028 0.000 0.756 155 E HN 0.568 nan 8.360 nan 0.000 0.454 156 D N 0.074 120.478 120.400 0.007 0.000 2.144 156 D HA -0.130 4.509 4.640 -0.001 0.000 0.200 156 D C 2.162 178.381 176.300 -0.135 0.000 0.978 156 D CA 0.720 54.627 54.000 -0.155 0.000 0.833 156 D CB -0.176 40.537 40.800 -0.144 0.000 0.961 156 D HN 0.284 nan 8.370 nan 0.000 0.470 157 L N -0.341 120.906 121.223 0.040 0.000 2.083 157 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 157 L C 2.387 179.299 176.870 0.070 0.000 1.083 157 L CA 0.690 55.565 54.840 0.059 0.000 0.752 157 L CB -0.382 41.635 42.059 -0.070 0.000 0.899 157 L HN -0.063 nan 8.230 nan 0.000 0.433 158 F N -0.113 119.838 119.950 0.002 0.000 2.186 158 F HA -0.237 4.289 4.527 -0.001 0.000 0.299 158 F C 2.352 178.127 175.800 -0.040 0.000 1.090 158 F CA 1.200 59.195 58.000 -0.008 0.000 1.307 158 F CB -0.402 38.602 39.000 0.007 0.000 1.019 158 F HN -0.058 nan 8.300 nan 0.000 0.489 159 F N -0.523 119.434 119.950 0.012 0.000 2.069 159 F HA -0.306 4.221 4.527 -0.001 0.000 0.298 159 F C 2.140 177.838 175.800 -0.171 0.000 1.113 159 F CA 1.801 59.710 58.000 -0.153 0.000 1.214 159 F CB -0.897 37.896 39.000 -0.345 0.000 0.978 159 F HN -0.053 nan 8.300 nan 0.000 0.474 160 Y N 0.285 120.609 120.300 0.039 0.000 2.207 160 Y HA -0.195 4.354 4.550 -0.001 0.000 0.287 160 Y C 2.862 178.642 175.900 -0.200 0.000 1.156 160 Y CA 1.367 59.355 58.100 -0.187 0.000 1.182 160 Y CB -1.443 36.718 38.460 -0.497 0.000 0.979 160 Y HN 0.053 nan 8.280 nan 0.000 0.521 161 S N -0.486 115.206 115.700 -0.014 0.000 2.368 161 S HA -0.213 4.256 4.470 -0.001 0.000 0.224 161 S C 2.013 176.412 174.600 -0.335 0.000 1.029 161 S CA 1.337 59.436 58.200 -0.170 0.000 0.988 161 S CB -0.257 62.787 63.200 -0.260 0.000 0.838 161 S HN 0.536 nan 8.310 nan 0.000 0.462 162 E N 1.205 121.262 120.200 -0.238 0.000 2.077 162 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 162 E C 2.346 178.752 176.600 -0.324 0.000 0.989 162 E CA 0.758 57.000 56.400 -0.262 0.000 0.800 162 E CB -0.053 29.545 29.700 -0.171 0.000 0.746 162 E HN 0.306 nan 8.360 nan 0.000 0.452 163 R N 0.428 120.708 120.500 -0.366 0.000 2.080 163 R HA -0.177 4.163 4.340 -0.001 0.000 0.236 163 R C 1.935 178.112 176.300 -0.206 0.000 1.137 163 R CA 1.732 57.648 56.100 -0.307 0.000 0.943 163 R CB -0.084 30.030 30.300 -0.309 0.000 0.846 163 R HN 0.135 nan 8.270 nan 0.000 0.431 164 E N 0.164 120.253 120.200 -0.185 0.000 2.152 164 E HA -0.096 4.253 4.350 -0.001 0.000 0.192 164 E C 1.820 178.277 176.600 -0.238 0.000 0.983 164 E CA 1.068 57.393 56.400 -0.125 0.000 0.818 164 E CB -0.154 29.552 29.700 0.009 0.000 0.758 164 E HN 0.471 nan 8.360 nan 0.000 0.467 165 A N 1.879 124.365 122.820 -0.556 0.000 1.898 165 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 165 A C 1.936 179.369 177.584 -0.251 0.000 1.181 165 A CA 1.381 53.038 52.037 -0.633 0.000 0.620 165 A CB -0.434 18.036 19.000 -0.884 0.000 0.819 165 A HN 0.136 nan 8.150 nan 0.000 0.442 166 N N -0.217 118.348 118.700 -0.224 0.000 2.104 166 N HA -0.183 4.556 4.740 -0.001 0.000 0.190 166 N C 1.793 177.248 175.510 -0.093 0.000 1.024 166 N CA 1.650 54.614 53.050 -0.144 0.000 0.853 166 N CB -0.451 37.947 38.487 -0.148 0.000 1.008 166 N HN 0.576 nan 8.380 nan 0.000 0.424 167 R N 0.959 121.408 120.500 -0.086 0.000 2.081 167 R HA 0.085 4.424 4.340 -0.001 0.000 0.235 167 R C 2.002 178.294 176.300 -0.012 0.000 1.131 167 R CA 1.551 57.626 56.100 -0.042 0.000 0.960 167 R CB -0.597 29.683 30.300 -0.034 0.000 0.856 167 R HN 0.036 nan 8.270 nan 0.000 0.436 168 S N 0.221 115.924 115.700 0.004 0.000 2.368 168 S HA -0.101 4.368 4.470 -0.001 0.000 0.225 168 S C 1.876 176.485 174.600 0.014 0.000 1.030 168 S CA 1.474 59.696 58.200 0.037 0.000 0.999 168 S CB -0.258 63.025 63.200 0.139 0.000 0.844 168 S HN 0.390 nan 8.310 nan 0.000 0.459 169 R N 0.929 121.422 120.500 -0.011 0.000 2.096 169 R HA -0.071 4.269 4.340 -0.001 0.000 0.235 169 R C 1.699 177.991 176.300 -0.012 0.000 1.127 169 R CA 1.419 57.505 56.100 -0.023 0.000 0.968 169 R CB -0.335 29.931 30.300 -0.058 0.000 0.861 169 R HN 0.306 nan 8.270 nan 0.000 0.440 170 D N 0.590 120.982 120.400 -0.013 0.000 2.178 170 D HA -0.119 4.521 4.640 -0.001 0.000 0.201 170 D C 1.584 177.897 176.300 0.021 0.000 0.980 170 D CA 1.030 55.030 54.000 -0.001 0.000 0.842 170 D CB 0.045 40.841 40.800 -0.006 0.000 0.948 170 D HN 0.205 nan 8.370 nan 0.000 0.472 171 L N -1.021 120.220 121.223 0.031 0.000 2.599 171 L HA 0.181 4.520 4.340 -0.001 0.000 0.230 171 L C 1.522 178.420 176.870 0.045 0.000 1.141 171 L CA 0.481 55.353 54.840 0.055 0.000 0.877 171 L CB 0.188 42.289 42.059 0.071 0.000 1.009 171 L HN 0.151 nan 8.230 nan 0.000 0.447 172 G N -0.664 108.156 108.800 0.033 0.000 2.184 172 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.206 172 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.206 172 G C 0.332 175.257 174.900 0.042 0.000 0.995 172 G CA -0.199 44.925 45.100 0.039 0.000 0.651 172 G HN 0.410 nan 8.290 nan 0.000 0.511 173 A N 0.018 122.857 122.820 0.032 0.000 2.407 173 A HA 0.733 5.053 4.320 -0.001 0.000 0.248 173 A C 0.304 177.905 177.584 0.028 0.000 1.082 173 A CA 0.118 52.181 52.037 0.043 0.000 0.785 173 A CB 0.346 19.364 19.000 0.030 0.000 1.020 173 A HN 0.757 nan 8.150 nan 0.000 0.489 174 I N 1.895 122.495 120.570 0.051 0.000 2.354 174 I HA 0.321 4.490 4.170 -0.001 0.000 0.292 174 I C -0.659 175.467 176.117 0.015 0.000 0.989 174 I CA -0.507 60.790 61.300 -0.005 0.000 1.188 174 I CB 1.822 39.857 38.000 0.060 0.000 1.342 174 I HN 0.277 nan 8.210 nan 0.000 0.457 175 V N 7.161 127.011 119.914 -0.106 0.000 2.370 175 V HA 0.347 4.466 4.120 -0.001 0.000 0.283 175 V C -0.722 175.327 176.094 -0.076 0.000 1.023 175 V CA -0.644 61.666 62.300 0.017 0.000 0.857 175 V CB 0.860 32.745 31.823 0.103 0.000 0.985 175 V HN 0.411 nan 8.190 nan 0.000 0.443 176 Y N 2.408 122.832 120.300 0.207 0.000 2.420 176 Y HA 0.748 5.297 4.550 -0.001 0.000 0.334 176 Y C 0.441 176.450 175.900 0.181 0.000 1.094 176 Y CA -0.598 57.647 58.100 0.242 0.000 1.126 176 Y CB 1.986 40.622 38.460 0.293 0.000 1.217 176 Y HN 0.683 nan 8.280 nan 0.000 0.462 177 A N 2.369 125.368 122.820 0.298 0.000 2.330 177 A HA 0.757 5.076 4.320 -0.001 0.000 0.313 177 A C -1.567 176.076 177.584 0.097 0.000 1.124 177 A CA -0.673 51.463 52.037 0.165 0.000 0.774 177 A CB 0.765 19.831 19.000 0.110 0.000 1.198 177 A HN 0.508 nan 8.150 nan 0.000 0.465 178 V N 2.381 122.282 119.914 -0.020 0.000 2.378 178 V HA 0.619 4.739 4.120 -0.001 0.000 0.288 178 V C 0.814 176.676 176.094 -0.387 0.000 1.016 178 V CA -0.226 61.968 62.300 -0.177 0.000 0.840 178 V CB 1.517 33.139 31.823 -0.334 0.000 0.994 178 V HN 1.103 nan 8.190 nan 0.000 0.431 179 G N 3.721 112.061 108.800 -0.766 0.000 2.338 179 G HA2 0.606 4.565 3.960 -0.001 0.000 0.298 179 G HA3 0.606 4.565 3.960 -0.001 0.000 0.298 179 G C -0.347 174.191 174.900 -0.604 0.000 1.140 179 G CA -0.335 44.039 45.100 -1.210 0.000 0.860 179 G HN 0.857 nan 8.290 nan 0.000 0.470 180 V N 0.263 120.040 119.914 -0.229 0.000 3.093 180 V HA 0.812 4.931 4.120 -0.001 0.000 0.320 180 V C 0.594 176.738 176.094 0.083 0.000 1.093 180 V CA -0.997 61.291 62.300 -0.021 0.000 1.016 180 V CB 1.140 32.938 31.823 -0.041 0.000 1.096 180 V HN 1.047 nan 8.190 nan 0.000 0.452 181 K N -0.505 119.912 120.400 0.028 0.000 1.888 181 K HA -0.238 4.081 4.320 -0.001 0.000 0.330 181 K C -0.039 176.664 176.600 0.171 0.000 1.719 181 K CA 1.528 57.818 56.287 0.006 0.000 0.669 181 K CB -0.938 31.474 32.500 -0.148 0.000 0.941 181 K HN 0.983 nan 8.250 nan 0.000 0.795 182 D N 1.536 122.004 120.400 0.114 0.000 3.168 182 D HA 0.186 4.825 4.640 -0.001 0.000 0.255 182 D C -0.573 175.765 176.300 0.063 0.000 1.314 182 D CA -0.235 53.806 54.000 0.068 0.000 0.900 182 D CB -0.820 40.001 40.800 0.036 0.000 1.072 182 D HN 0.306 nan 8.370 nan 0.000 0.487 183 F N -0.247 119.727 119.950 0.041 0.000 2.496 183 F HA 0.236 4.762 4.527 -0.002 0.000 0.344 183 F C 0.408 176.247 175.800 0.065 0.000 1.155 183 F CA -0.988 57.048 58.000 0.061 0.000 1.302 183 F CB 0.312 39.351 39.000 0.066 0.000 1.159 183 F HN -0.119 nan 8.300 nan 0.000 0.595 184 N N 2.103 120.866 118.700 0.106 0.000 2.439 184 N HA 0.067 4.806 4.740 -0.001 0.000 0.249 184 N C 0.750 176.346 175.510 0.144 0.000 1.003 184 N CA -0.372 52.683 53.050 0.009 0.000 0.942 184 N CB 0.924 39.446 38.487 0.058 0.000 1.115 184 N HN 0.885 nan 8.380 nan 0.000 0.505 185 E N 1.814 122.021 120.200 0.012 0.000 2.077 185 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 185 E C 0.854 177.534 176.600 0.134 0.000 0.989 185 E CA 1.507 58.013 56.400 0.176 0.000 0.800 185 E CB 0.208 29.953 29.700 0.075 0.000 0.746 185 E HN 0.689 nan 8.360 nan 0.000 0.452 186 T N 1.129 115.718 114.554 0.058 0.000 2.788 186 T HA -0.155 4.195 4.350 -0.001 0.000 0.268 186 T C 1.771 176.494 174.700 0.039 0.000 1.044 186 T CA 1.047 63.164 62.100 0.030 0.000 1.139 186 T CB -0.110 68.752 68.868 -0.010 0.000 0.867 186 T HN 0.181 nan 8.240 nan 0.000 0.454 187 Q N 0.752 120.590 119.800 0.064 0.000 2.016 187 Q HA 0.067 4.406 4.340 -0.001 0.000 0.200 187 Q C 2.517 178.705 176.000 0.314 0.000 0.978 187 Q CA 1.043 56.894 55.803 0.079 0.000 0.833 187 Q CB -0.574 28.233 28.738 0.114 0.000 0.895 187 Q HN 0.488 nan 8.270 nan 0.000 0.427 188 L N 0.270 121.687 121.223 0.324 0.000 2.265 188 L HA -0.108 4.232 4.340 -0.001 0.000 0.215 188 L C 2.269 179.238 176.870 0.164 0.000 1.117 188 L CA 0.740 55.740 54.840 0.267 0.000 0.782 188 L CB -0.587 41.617 42.059 0.243 0.000 0.914 188 L HN 0.115 nan 8.230 nan 0.000 0.441 189 A N -0.009 122.885 122.820 0.125 0.000 2.121 189 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 189 A C 2.326 179.927 177.584 0.029 0.000 1.154 189 A CA 0.899 52.971 52.037 0.057 0.000 0.679 189 A CB -0.322 18.701 19.000 0.038 0.000 0.795 189 A HN 0.345 nan 8.150 nan 0.000 0.458 190 R N -0.641 119.897 120.500 0.062 0.000 2.153 190 R HA 0.047 4.386 4.340 -0.001 0.000 0.218 190 R C 1.462 177.767 176.300 0.009 0.000 1.072 190 R CA 0.863 56.982 56.100 0.032 0.000 0.990 190 R CB -0.142 30.185 30.300 0.046 0.000 0.889 190 R HN 0.428 nan 8.270 nan 0.000 0.452 191 I N 0.899 121.495 120.570 0.044 0.000 2.296 191 I HA 0.024 4.194 4.170 -0.001 0.000 0.242 191 I C 1.544 177.622 176.117 -0.066 0.000 1.087 191 I CA 0.325 61.584 61.300 -0.067 0.000 1.393 191 I CB -1.337 36.641 38.000 -0.037 0.000 1.093 191 I HN -0.046 nan 8.210 nan 0.000 0.421 192 A N 1.135 123.954 122.820 -0.001 0.000 2.366 192 A HA 0.022 4.341 4.320 -0.001 0.000 0.250 192 A C 1.178 178.669 177.584 -0.154 0.000 1.099 192 A CA 0.054 52.068 52.037 -0.038 0.000 0.794 192 A CB -0.020 18.990 19.000 0.017 0.000 1.056 192 A HN 0.277 nan 8.150 nan 0.000 0.499 193 D N -0.578 119.613 120.400 -0.348 0.000 2.149 193 D HA 0.017 4.656 4.640 -0.001 0.000 0.198 193 D C 0.958 177.072 176.300 -0.311 0.000 0.990 193 D CA 2.197 55.909 54.000 -0.480 0.000 0.839 193 D CB -0.021 40.171 40.800 -1.014 0.000 0.948 193 D HN 0.700 nan 8.370 nan 0.000 0.460 194 S N -2.123 113.457 115.700 -0.200 0.000 2.636 194 S HA 0.225 4.694 4.470 -0.001 0.000 0.268 194 S C 0.503 175.126 174.600 0.038 0.000 1.159 194 S CA -0.785 57.403 58.200 -0.020 0.000 0.815 194 S CB 1.441 64.679 63.200 0.063 0.000 1.130 194 S HN 0.044 nan 8.310 nan 0.000 0.471 195 K N 0.183 120.598 120.400 0.025 0.000 2.211 195 K HA -0.124 4.195 4.320 -0.001 0.000 0.204 195 K C 0.390 176.967 176.600 -0.039 0.000 1.047 195 K CA 1.771 58.062 56.287 0.007 0.000 0.935 195 K CB -0.631 31.875 32.500 0.009 0.000 0.728 195 K HN 0.562 nan 8.250 nan 0.000 0.452 196 D N 0.834 121.231 120.400 -0.005 0.000 2.348 196 D HA -0.066 4.573 4.640 -0.001 0.000 0.216 196 D C 0.709 176.839 176.300 -0.283 0.000 0.970 196 D CA 0.909 54.852 54.000 -0.094 0.000 0.889 196 D CB -0.016 40.773 40.800 -0.018 0.000 0.912 196 D HN 0.477 nan 8.370 nan 0.000 0.524 197 H N -0.880 118.049 119.070 -0.235 0.000 2.517 197 H HA 0.212 4.767 4.556 -0.001 0.000 0.282 197 H C -0.161 175.016 175.328 -0.252 0.000 1.023 197 H CA -0.082 55.834 56.048 -0.220 0.000 1.169 197 H CB 0.567 30.114 29.762 -0.358 0.000 1.454 197 H HN -0.163 nan 8.280 nan 0.000 0.556 198 V N 1.522 121.216 119.914 -0.367 0.000 2.417 198 V HA 0.305 4.424 4.120 -0.001 0.000 0.291 198 V C -0.752 175.037 176.094 -0.507 0.000 1.024 198 V CA -0.661 61.493 62.300 -0.244 0.000 0.861 198 V CB 0.976 32.799 31.823 -0.001 0.000 0.985 198 V HN 0.079 nan 8.190 nan 0.000 0.436 199 F N 5.311 125.347 119.950 0.142 0.000 2.576 199 F HA 0.646 5.172 4.527 -0.001 0.000 0.313 199 F C -2.293 173.542 175.800 0.058 0.000 1.078 199 F CA -2.680 55.404 58.000 0.140 0.000 0.921 199 F CB 2.193 41.272 39.000 0.132 0.000 1.232 199 F HN 0.281 nan 8.300 nan 0.000 0.459 200 P HA 0.025 nan 4.420 nan 0.000 0.272 200 P C 0.778 178.185 177.300 0.178 0.000 1.230 200 P CA -0.006 63.286 63.100 0.321 0.000 0.788 200 P CB 1.676 33.646 31.700 0.450 0.000 0.949 201 V N 2.565 122.524 119.914 0.075 0.000 2.594 201 V HA -0.230 3.889 4.120 -0.001 0.000 0.253 201 V C 1.655 177.879 176.094 0.216 0.000 1.069 201 V CA 2.067 64.397 62.300 0.049 0.000 1.082 201 V CB -1.271 30.543 31.823 -0.016 0.000 0.680 201 V HN 0.501 nan 8.190 nan 0.000 0.469 202 N N -0.486 118.339 118.700 0.209 0.000 2.463 202 N HA -0.064 4.675 4.740 -0.001 0.000 0.181 202 N C 1.081 176.716 175.510 0.207 0.000 1.078 202 N CA 0.933 54.103 53.050 0.201 0.000 0.902 202 N CB 0.107 38.691 38.487 0.162 0.000 0.970 202 N HN 0.518 nan 8.380 nan 0.000 0.451 203 D N -0.910 119.627 120.400 0.228 0.000 2.474 203 D HA 0.125 4.764 4.640 -0.001 0.000 0.213 203 D C 1.834 178.222 176.300 0.146 0.000 1.120 203 D CA -0.015 54.101 54.000 0.193 0.000 0.836 203 D CB 0.043 40.974 40.800 0.218 0.000 1.019 203 D HN 0.126 nan 8.370 nan 0.000 0.507 204 G N 0.119 109.075 108.800 0.260 0.000 2.418 204 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 204 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 204 G C 1.417 176.468 174.900 0.252 0.000 1.158 204 G CA 0.681 45.947 45.100 0.275 0.000 0.771 204 G HN 0.343 nan 8.290 nan 0.000 0.545 205 F N 1.481 121.533 119.950 0.169 0.000 2.075 205 F HA -0.130 4.396 4.527 -0.001 0.000 0.297 205 F C 2.840 178.538 175.800 -0.171 0.000 1.113 205 F CA 2.203 60.066 58.000 -0.228 0.000 1.218 205 F CB -0.403 38.407 39.000 -0.318 0.000 0.984 205 F HN 0.255 nan 8.300 nan 0.000 0.472 206 Q N 1.038 120.790 119.800 -0.080 0.000 2.077 206 Q HA -0.185 4.154 4.340 -0.001 0.000 0.206 206 Q C 2.148 177.974 176.000 -0.290 0.000 0.989 206 Q CA 2.486 58.184 55.803 -0.175 0.000 0.853 206 Q CB -0.908 27.824 28.738 -0.010 0.000 0.907 206 Q HN 0.486 nan 8.270 nan 0.000 0.418 207 A N 0.013 122.625 122.820 -0.347 0.000 1.858 207 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 207 A C 2.197 179.494 177.584 -0.478 0.000 1.190 207 A CA 1.559 53.303 52.037 -0.489 0.000 0.617 207 A CB -0.842 17.532 19.000 -1.042 0.000 0.827 207 A HN 0.452 nan 8.150 nan 0.000 0.443 208 L N -0.667 120.250 121.223 -0.511 0.000 2.156 208 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 208 L C 2.854 179.530 176.870 -0.324 0.000 1.095 208 L CA 1.172 55.769 54.840 -0.404 0.000 0.770 208 L CB -0.378 41.525 42.059 -0.259 0.000 0.914 208 L HN 0.506 nan 8.230 nan 0.000 0.439 209 Q N 0.620 120.169 119.800 -0.418 0.000 2.061 209 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 209 Q C 2.083 178.049 176.000 -0.057 0.000 0.984 209 Q CA 2.202 57.850 55.803 -0.258 0.000 0.846 209 Q CB -0.407 27.902 28.738 -0.715 0.000 0.902 209 Q HN 0.492 nan 8.270 nan 0.000 0.421 210 G N 0.926 109.636 108.800 -0.150 0.000 2.418 210 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 210 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 210 G C 1.640 176.520 174.900 -0.032 0.000 1.158 210 G CA 0.918 45.978 45.100 -0.067 0.000 0.771 210 G HN 0.392 nan 8.290 nan 0.000 0.545 211 I N 0.467 120.969 120.570 -0.114 0.000 2.163 211 I HA -0.119 4.050 4.170 -0.001 0.000 0.240 211 I C 2.660 178.697 176.117 -0.134 0.000 1.081 211 I CA 0.805 62.038 61.300 -0.112 0.000 1.353 211 I CB -0.217 37.675 38.000 -0.180 0.000 1.054 211 I HN 0.127 nan 8.210 nan 0.000 0.407 212 I N 0.105 120.560 120.570 -0.192 0.000 2.163 212 I HA -0.371 3.798 4.170 -0.001 0.000 0.243 212 I C 2.681 178.622 176.117 -0.292 0.000 1.085 212 I CA 1.783 62.914 61.300 -0.281 0.000 1.347 212 I CB -0.630 36.941 38.000 -0.714 0.000 1.044 212 I HN 0.305 nan 8.210 nan 0.000 0.408 213 H N 0.195 119.133 119.070 -0.220 0.000 2.319 213 H HA -0.212 4.343 4.556 -0.001 0.000 0.299 213 H C 2.488 177.793 175.328 -0.038 0.000 1.092 213 H CA 2.178 58.232 56.048 0.010 0.000 1.302 213 H CB -0.056 29.788 29.762 0.137 0.000 1.373 213 H HN 0.192 nan 8.280 nan 0.000 0.497 214 S N -0.741 114.955 115.700 -0.008 0.000 2.368 214 S HA -0.116 4.354 4.470 -0.001 0.000 0.225 214 S C 2.211 176.726 174.600 -0.143 0.000 1.030 214 S CA 1.471 59.640 58.200 -0.052 0.000 0.999 214 S CB -0.387 62.815 63.200 0.003 0.000 0.844 214 S HN 0.494 nan 8.310 nan 0.000 0.459 215 I N 1.049 121.469 120.570 -0.251 0.000 2.252 215 I HA -0.147 4.023 4.170 -0.001 0.000 0.245 215 I C 2.226 178.126 176.117 -0.362 0.000 1.102 215 I CA 0.966 62.007 61.300 -0.431 0.000 1.385 215 I CB -0.330 37.029 38.000 -1.068 0.000 1.064 215 I HN 0.287 nan 8.210 nan 0.000 0.414 216 L N 0.409 121.462 121.223 -0.283 0.000 2.083 216 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 216 L C 2.536 179.333 176.870 -0.122 0.000 1.083 216 L CA 1.162 55.932 54.840 -0.116 0.000 0.752 216 L CB -0.471 41.563 42.059 -0.042 0.000 0.899 216 L HN 0.162 nan 8.230 nan 0.000 0.433 217 K N 0.165 120.448 120.400 -0.196 0.000 2.211 217 K HA -0.146 4.173 4.320 -0.001 0.000 0.203 217 K C 1.690 178.240 176.600 -0.084 0.000 1.050 217 K CA 0.932 57.125 56.287 -0.155 0.000 0.945 217 K CB -0.056 32.325 32.500 -0.198 0.000 0.732 217 K HN 0.211 nan 8.250 nan 0.000 0.451 218 K N 2.138 122.499 120.400 -0.066 0.000 2.469 218 K HA 0.013 4.332 4.320 -0.001 0.000 0.201 218 K C -0.242 176.358 176.600 -0.001 0.000 1.028 218 K CA -0.143 56.122 56.287 -0.037 0.000 1.170 218 K CB 0.301 32.798 32.500 -0.005 0.000 0.874 218 K HN 0.036 nan 8.250 nan 0.000 0.507 219 S N -0.373 115.330 115.700 0.005 0.000 2.562 219 S HA 0.207 4.676 4.470 -0.001 0.000 0.275 219 S C 0.670 175.272 174.600 0.004 0.000 1.281 219 S CA -1.095 57.126 58.200 0.036 0.000 1.045 219 S CB 0.864 64.086 63.200 0.037 0.000 0.962 219 S HN 0.175 nan 8.310 nan 0.000 0.503 220 c N 0.000 118.607 118.600 0.012 0.000 2.653 220 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 220 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 220 c CB 0.000 42.518 42.510 0.013 0.000 2.134 220 c HN 0.000 nan 8.230 nan 0.000 0.568