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 2ax4_1_C DATA FIRST_RESID 31 DATA SEQUENCE QAHHVSRNKR GQVVGTRGGF RGCTVWLTGL SGAGKTTISF ALEEYLVSHA DATA SEQUENCE IPCYSLDGDN VRHGLNRNLG FSPGDREENI RRIAEVAKLF ADAGLVCITS DATA SEQUENCE FISPFAKDRE NARKIHESAG LPFFEIFVDA PLNICESRDV KGLYKRARAG DATA SEQUENCE EIKGFTGIDS DYEKPETPER VLKTNLSTVS DCVHQVVELL QEQNIVPY 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 31 Q HA 0.000 nan 4.340 nan 0.000 0.214 31 Q C 0.000 176.023 176.000 0.039 0.000 1.003 31 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 31 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 32 A N 1.265 124.120 122.820 0.058 0.000 2.522 32 A HA 0.287 4.606 4.320 -0.001 0.000 0.256 32 A C -0.517 177.084 177.584 0.028 0.000 1.086 32 A CA 0.215 52.278 52.037 0.043 0.000 0.763 32 A CB -0.287 18.782 19.000 0.114 0.000 1.024 32 A HN 0.275 nan 8.150 nan 0.000 0.502 33 H N 2.000 120.943 119.070 -0.213 0.000 2.955 33 H HA 0.459 5.014 4.556 -0.001 0.000 0.290 33 H C -0.294 174.792 175.328 -0.403 0.000 1.047 33 H CA 0.855 56.780 56.048 -0.205 0.000 1.484 33 H CB -0.203 29.465 29.762 -0.156 0.000 1.501 33 H HN 0.815 nan 8.280 nan 0.000 0.521 34 H N 1.405 120.329 119.070 -0.243 0.000 2.946 34 H HA 0.331 4.886 4.556 -0.001 0.000 0.365 34 H C -0.579 174.594 175.328 -0.259 0.000 1.197 34 H CA -1.027 54.889 56.048 -0.219 0.000 1.131 34 H CB 1.271 30.971 29.762 -0.104 0.000 1.849 34 H HN 0.369 nan 8.280 nan 0.000 0.555 35 V N 2.346 122.241 119.914 -0.032 0.000 2.694 35 V HA -0.032 4.088 4.120 -0.001 0.000 0.306 35 V C 0.494 176.567 176.094 -0.035 0.000 1.054 35 V CA 0.414 62.683 62.300 -0.051 0.000 1.161 35 V CB 0.688 32.501 31.823 -0.017 0.000 0.916 35 V HN 0.899 nan 8.190 nan 0.000 0.490 36 S N 5.204 120.873 115.700 -0.051 0.000 2.593 36 S HA 0.222 4.691 4.470 -0.001 0.000 0.269 36 S C 1.040 175.583 174.600 -0.095 0.000 1.334 36 S CA -0.238 57.921 58.200 -0.069 0.000 1.015 36 S CB 0.802 63.966 63.200 -0.060 0.000 0.912 36 S HN 0.624 nan 8.310 nan 0.000 0.541 37 R N 1.386 121.760 120.500 -0.211 0.000 2.096 37 R HA -0.144 4.195 4.340 -0.001 0.000 0.240 37 R C 2.289 178.454 176.300 -0.224 0.000 1.139 37 R CA 2.124 57.957 56.100 -0.446 0.000 0.952 37 R CB -0.872 28.897 30.300 -0.885 0.000 0.854 37 R HN 0.892 nan 8.270 nan 0.000 0.436 38 N N 0.087 118.704 118.700 -0.138 0.000 2.149 38 N HA -0.170 4.569 4.740 -0.001 0.000 0.188 38 N C 1.399 176.939 175.510 0.049 0.000 1.019 38 N CA 1.306 54.355 53.050 -0.001 0.000 0.857 38 N CB 0.098 38.579 38.487 -0.010 0.000 0.997 38 N HN -0.003 nan 8.380 nan 0.000 0.426 39 K N 0.781 121.194 120.400 0.021 0.000 2.057 39 K HA 0.018 4.337 4.320 -0.001 0.000 0.206 39 K C 1.967 178.608 176.600 0.069 0.000 1.050 39 K CA 0.849 57.157 56.287 0.036 0.000 0.935 39 K CB -0.213 32.294 32.500 0.011 0.000 0.715 39 K HN 0.295 nan 8.250 nan 0.000 0.439 40 R N -0.472 120.082 120.500 0.090 0.000 2.117 40 R HA -0.131 4.208 4.340 -0.001 0.000 0.243 40 R C 2.313 178.728 176.300 0.191 0.000 1.143 40 R CA 1.344 57.532 56.100 0.147 0.000 0.968 40 R CB -0.628 29.793 30.300 0.201 0.000 0.863 40 R HN 0.292 nan 8.270 nan 0.000 0.444 41 G N 1.016 109.974 108.800 0.264 0.000 2.475 41 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.220 41 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.220 41 G C 1.246 176.215 174.900 0.115 0.000 1.125 41 G CA 0.539 45.768 45.100 0.216 0.000 0.755 41 G HN 0.246 nan 8.290 nan 0.000 0.565 42 Q N 0.106 119.961 119.800 0.092 0.000 2.046 42 Q HA -0.063 4.276 4.340 -0.001 0.000 0.200 42 Q C 3.023 179.054 176.000 0.052 0.000 0.975 42 Q CA 1.795 57.635 55.803 0.062 0.000 0.836 42 Q CB -1.015 27.752 28.738 0.050 0.000 0.896 42 Q HN 0.620 nan 8.270 nan 0.000 0.428 43 V N -2.977 116.970 119.914 0.054 0.000 2.825 43 V HA 0.153 4.272 4.120 -0.001 0.000 0.246 43 V C 1.226 177.344 176.094 0.040 0.000 1.068 43 V CA -0.067 62.259 62.300 0.042 0.000 1.088 43 V CB -0.322 31.524 31.823 0.038 0.000 0.733 43 V HN -0.066 nan 8.190 nan 0.000 0.468 44 V N 3.366 123.309 119.914 0.048 0.000 2.479 44 V HA 0.602 4.721 4.120 -0.001 0.000 0.281 44 V C 1.166 177.276 176.094 0.027 0.000 1.031 44 V CA 0.871 63.194 62.300 0.038 0.000 1.038 44 V CB -0.753 31.094 31.823 0.039 0.000 0.981 44 V HN 1.084 nan 8.190 nan 0.000 0.478 45 G N 5.028 113.842 108.800 0.024 0.000 2.888 45 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.441 45 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.441 45 G C 0.648 175.559 174.900 0.019 0.000 1.461 45 G CA 0.096 45.208 45.100 0.018 0.000 0.897 45 G HN 1.116 nan 8.290 nan 0.000 0.547 46 T N -1.569 112.994 114.554 0.015 0.000 2.866 46 T HA 0.161 4.510 4.350 -0.001 0.000 0.250 46 T C 1.353 176.065 174.700 0.020 0.000 1.033 46 T CA 1.129 63.239 62.100 0.015 0.000 1.145 46 T CB 0.033 68.906 68.868 0.008 0.000 0.866 46 T HN 0.710 nan 8.240 nan 0.000 0.434 47 R N 2.666 123.179 120.500 0.021 0.000 2.494 47 R HA 0.454 4.793 4.340 -0.001 0.000 0.291 47 R C 0.804 177.122 176.300 0.030 0.000 0.953 47 R CA 0.383 56.499 56.100 0.027 0.000 1.098 47 R CB -0.478 29.838 30.300 0.027 0.000 0.911 47 R HN 0.608 nan 8.270 nan 0.000 0.407 48 G N 0.580 109.402 108.800 0.038 0.000 2.504 48 G HA2 0.562 4.521 3.960 -0.001 0.000 0.288 48 G HA3 0.562 4.521 3.960 -0.001 0.000 0.288 48 G C -0.183 174.752 174.900 0.058 0.000 1.182 48 G CA -0.061 45.068 45.100 0.048 0.000 0.894 48 G HN 0.722 nan 8.290 nan 0.000 0.521 49 G N -1.187 107.662 108.800 0.082 0.000 2.640 49 G HA2 0.212 4.171 3.960 -0.001 0.000 0.686 49 G HA3 0.212 4.171 3.960 -0.001 0.000 0.686 49 G C -0.695 174.286 174.900 0.134 0.000 1.229 49 G CA -0.604 44.562 45.100 0.110 0.000 0.796 49 G HN 1.123 nan 8.290 nan 0.000 0.654 50 F N 3.509 123.487 119.950 0.048 0.000 2.444 50 F HA 0.564 5.090 4.527 -0.001 0.000 0.360 50 F C 1.878 177.719 175.800 0.067 0.000 1.106 50 F CA -0.467 57.565 58.000 0.054 0.000 1.170 50 F CB 0.593 39.623 39.000 0.049 0.000 1.113 50 F HN 0.470 nan 8.300 nan 0.000 0.521 51 R N 4.097 124.265 120.500 -0.555 0.000 2.577 51 R HA 0.271 4.610 4.340 -0.001 0.000 0.344 51 R C 0.516 176.559 176.300 -0.428 0.000 1.037 51 R CA -0.056 55.839 56.100 -0.341 0.000 1.102 51 R CB -0.294 29.931 30.300 -0.126 0.000 1.313 51 R HN 0.725 nan 8.270 nan 0.000 0.561 52 G N 1.783 110.002 108.800 -0.969 0.000 2.321 52 G HA2 0.231 4.191 3.960 -0.001 0.000 0.237 52 G HA3 0.231 4.191 3.960 -0.001 0.000 0.237 52 G C 0.300 175.174 174.900 -0.044 0.000 1.282 52 G CA 0.424 45.260 45.100 -0.441 0.000 0.886 52 G HN 0.609 nan 8.290 nan 0.000 0.528 53 C N -0.833 118.524 119.300 0.096 0.000 3.259 53 C HA 0.824 5.284 4.460 -0.001 0.000 0.344 53 C C -0.307 174.793 174.990 0.184 0.000 1.401 53 C CA -0.983 58.136 59.018 0.169 0.000 1.219 53 C CB 1.322 29.195 27.740 0.222 0.000 1.521 53 C HN 0.795 nan 8.230 nan 0.000 0.455 54 T N 1.340 115.954 114.554 0.100 0.000 2.809 54 T HA 0.594 4.944 4.350 -0.001 0.000 0.284 54 T C -0.638 174.033 174.700 -0.049 0.000 0.992 54 T CA -0.236 61.886 62.100 0.037 0.000 0.957 54 T CB 1.419 70.255 68.868 -0.053 0.000 0.942 54 T HN 0.758 nan 8.240 nan 0.000 0.439 55 V N 4.810 124.752 119.914 0.046 0.000 2.348 55 V HA 0.324 4.443 4.120 -0.001 0.000 0.270 55 V C -0.553 175.530 176.094 -0.019 0.000 1.037 55 V CA -0.828 61.503 62.300 0.051 0.000 0.872 55 V CB 0.749 32.594 31.823 0.037 0.000 1.002 55 V HN 0.790 nan 8.190 nan 0.000 0.464 56 W N 7.796 128.918 121.300 -0.297 0.000 2.299 56 W HA 0.497 5.156 4.660 -0.001 0.000 0.319 56 W C -1.222 175.248 176.519 -0.081 0.000 1.008 56 W CA -1.114 56.078 57.345 -0.254 0.000 1.384 56 W CB 1.213 30.348 29.460 -0.542 0.000 1.220 56 W HN 0.411 nan 8.180 nan 0.000 0.402 57 L N 5.923 127.064 121.223 -0.136 0.000 2.331 57 L HA 0.323 4.662 4.340 -0.001 0.000 0.278 57 L C 0.715 177.602 176.870 0.027 0.000 1.106 57 L CA 0.277 55.100 54.840 -0.028 0.000 0.824 57 L CB 1.134 43.130 42.059 -0.105 0.000 1.142 57 L HN 0.250 nan 8.230 nan 0.000 0.443 58 T N 1.780 116.477 114.554 0.238 0.000 2.906 58 T HA 0.857 5.206 4.350 -0.001 0.000 0.295 58 T C -0.459 174.455 174.700 0.357 0.000 1.061 58 T CA -0.017 62.286 62.100 0.338 0.000 1.000 58 T CB 1.915 71.073 68.868 0.484 0.000 1.103 58 T HN 0.957 nan 8.240 nan 0.000 0.486 59 G N 2.251 111.197 108.800 0.244 0.000 2.350 59 G HA2 0.324 4.284 3.960 -0.001 0.000 0.305 59 G HA3 0.324 4.284 3.960 -0.001 0.000 0.305 59 G C -1.313 173.397 174.900 -0.318 0.000 1.479 59 G CA -0.918 44.123 45.100 -0.099 0.000 0.949 59 G HN 0.907 nan 8.290 nan 0.000 0.651 60 L N 0.499 121.430 121.223 -0.487 0.000 2.489 60 L HA 0.315 4.654 4.340 -0.001 0.000 0.285 60 L C 1.607 178.415 176.870 -0.104 0.000 1.259 60 L CA -0.007 54.656 54.840 -0.295 0.000 0.828 60 L CB 0.400 42.353 42.059 -0.177 0.000 1.094 60 L HN 0.595 nan 8.230 nan 0.000 0.524 61 S N 0.457 116.122 115.700 -0.058 0.000 2.525 61 S HA 0.304 4.773 4.470 -0.001 0.000 0.285 61 S C 1.002 175.729 174.600 0.212 0.000 1.283 61 S CA 0.491 58.724 58.200 0.054 0.000 1.072 61 S CB -0.037 63.185 63.200 0.036 0.000 0.867 61 S HN 0.967 nan 8.310 nan 0.000 0.492 62 G N 3.535 112.410 108.800 0.125 0.000 2.225 62 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.254 62 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.254 62 G C 1.070 175.982 174.900 0.021 0.000 0.988 62 G CA 0.423 45.586 45.100 0.104 0.000 0.625 62 G HN 1.361 nan 8.290 nan 0.000 0.527 63 A N -0.047 122.768 122.820 -0.008 0.000 2.019 63 A HA 0.440 4.759 4.320 -0.001 0.000 0.219 63 A C 2.601 180.149 177.584 -0.061 0.000 1.164 63 A CA 2.574 54.577 52.037 -0.057 0.000 0.644 63 A CB -0.464 18.482 19.000 -0.090 0.000 0.805 63 A HN 2.570 nan 8.150 nan 0.000 0.449 64 G N -1.593 107.178 108.800 -0.048 0.000 2.157 64 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.114 64 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.114 64 G C 0.607 175.474 174.900 -0.055 0.000 1.041 64 G CA 0.413 45.485 45.100 -0.048 0.000 0.714 64 G HN 0.435 nan 8.290 nan 0.000 0.492 65 K N -0.108 120.250 120.400 -0.069 0.000 2.001 65 K HA -0.042 4.277 4.320 -0.001 0.000 0.208 65 K C 2.582 179.117 176.600 -0.108 0.000 1.048 65 K CA 1.866 58.097 56.287 -0.095 0.000 0.932 65 K CB -0.379 32.046 32.500 -0.125 0.000 0.715 65 K HN 0.271 nan 8.250 nan 0.000 0.437 66 T N 1.157 115.642 114.554 -0.115 0.000 2.665 66 T HA -0.185 4.165 4.350 -0.001 0.000 0.268 66 T C 2.031 176.712 174.700 -0.030 0.000 1.035 66 T CA 2.137 64.174 62.100 -0.106 0.000 1.151 66 T CB -0.617 68.184 68.868 -0.112 0.000 0.862 66 T HN 0.303 nan 8.240 nan 0.000 0.438 67 T N 2.403 116.950 114.554 -0.010 0.000 2.674 67 T HA -0.022 4.327 4.350 -0.001 0.000 0.265 67 T C 1.969 176.703 174.700 0.056 0.000 1.039 67 T CA 0.853 62.982 62.100 0.049 0.000 1.150 67 T CB -0.315 68.565 68.868 0.020 0.000 0.864 67 T HN 0.182 nan 8.240 nan 0.000 0.427 68 I N 1.311 121.878 120.570 -0.004 0.000 2.286 68 I HA -0.098 4.072 4.170 -0.001 0.000 0.248 68 I C 2.702 178.800 176.117 -0.032 0.000 1.115 68 I CA 1.014 62.297 61.300 -0.028 0.000 1.392 68 I CB -1.389 36.581 38.000 -0.051 0.000 1.065 68 I HN 0.232 nan 8.210 nan 0.000 0.418 69 S N 0.569 116.249 115.700 -0.032 0.000 2.368 69 S HA -0.202 4.267 4.470 -0.001 0.000 0.225 69 S C 2.038 176.654 174.600 0.027 0.000 1.030 69 S CA 1.155 59.331 58.200 -0.041 0.000 0.999 69 S CB -0.361 62.784 63.200 -0.092 0.000 0.844 69 S HN 0.367 nan 8.310 nan 0.000 0.459 70 F N 2.517 122.413 119.950 -0.090 0.000 2.075 70 F HA 0.049 4.575 4.527 -0.001 0.000 0.297 70 F C 2.345 178.124 175.800 -0.035 0.000 1.113 70 F CA 1.245 59.204 58.000 -0.068 0.000 1.218 70 F CB -1.238 37.724 39.000 -0.062 0.000 0.984 70 F HN 0.236 nan 8.300 nan 0.000 0.472 71 A N 0.318 123.044 122.820 -0.157 0.000 1.902 71 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 71 A C 2.152 179.648 177.584 -0.147 0.000 1.181 71 A CA 1.682 53.574 52.037 -0.242 0.000 0.623 71 A CB -1.316 17.622 19.000 -0.103 0.000 0.818 71 A HN 0.499 nan 8.150 nan 0.000 0.443 72 L N 0.297 121.467 121.223 -0.089 0.000 1.994 72 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 72 L C 2.311 179.172 176.870 -0.016 0.000 1.071 72 L CA 2.812 57.619 54.840 -0.055 0.000 0.745 72 L CB -0.836 41.176 42.059 -0.079 0.000 0.892 72 L HN 0.628 nan 8.230 nan 0.000 0.431 73 E N -0.554 119.616 120.200 -0.050 0.000 2.114 73 E HA -0.295 4.054 4.350 -0.001 0.000 0.199 73 E C 1.955 178.516 176.600 -0.065 0.000 1.008 73 E CA 1.939 58.316 56.400 -0.038 0.000 0.810 73 E CB -0.187 29.506 29.700 -0.013 0.000 0.739 73 E HN 0.693 nan 8.360 nan 0.000 0.456 74 E N -0.605 119.481 120.200 -0.189 0.000 2.077 74 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 74 E C 1.989 178.555 176.600 -0.057 0.000 0.989 74 E CA 1.210 57.491 56.400 -0.199 0.000 0.800 74 E CB -0.332 29.131 29.700 -0.395 0.000 0.746 74 E HN 0.423 nan 8.360 nan 0.000 0.452 75 Y N 1.624 121.870 120.300 -0.091 0.000 2.224 75 Y HA -0.194 4.355 4.550 -0.001 0.000 0.289 75 Y C 1.941 177.901 175.900 0.100 0.000 1.146 75 Y CA 1.288 59.399 58.100 0.018 0.000 1.182 75 Y CB -0.180 38.239 38.460 -0.067 0.000 0.983 75 Y HN -0.063 nan 8.280 nan 0.000 0.524 76 L N -1.394 119.946 121.223 0.195 0.000 2.027 76 L HA -0.192 4.147 4.340 -0.001 0.000 0.206 76 L C 2.405 179.292 176.870 0.029 0.000 1.074 76 L CA 1.077 55.998 54.840 0.134 0.000 0.745 76 L CB -0.757 41.367 42.059 0.108 0.000 0.898 76 L HN 0.088 nan 8.230 nan 0.000 0.433 77 V N -0.328 119.585 119.914 -0.002 0.000 2.343 77 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 77 V C 2.510 178.554 176.094 -0.083 0.000 1.051 77 V CA 2.140 64.424 62.300 -0.027 0.000 1.036 77 V CB -0.418 31.394 31.823 -0.019 0.000 0.654 77 V HN 0.469 nan 8.190 nan 0.000 0.451 78 S N -0.830 114.787 115.700 -0.139 0.000 2.442 78 S HA -0.193 4.276 4.470 -0.001 0.000 0.236 78 S C 1.444 175.764 174.600 -0.467 0.000 1.007 78 S CA 1.265 59.297 58.200 -0.279 0.000 0.965 78 S CB -0.394 62.599 63.200 -0.344 0.000 0.773 78 S HN 0.779 nan 8.310 nan 0.000 0.504 79 H N 0.538 119.430 119.070 -0.295 0.000 2.520 79 H HA 0.594 5.149 4.556 -0.001 0.000 0.284 79 H C 1.054 176.304 175.328 -0.128 0.000 1.037 79 H CA -0.005 55.886 56.048 -0.262 0.000 1.168 79 H CB -0.042 29.469 29.762 -0.419 0.000 1.497 79 H HN 0.352 nan 8.280 nan 0.000 0.547 80 A N 0.548 123.340 122.820 -0.048 0.000 2.832 80 A HA -0.233 4.086 4.320 -0.001 0.000 0.280 80 A C -0.024 177.565 177.584 0.010 0.000 1.464 80 A CA 0.585 52.609 52.037 -0.022 0.000 0.804 80 A CB -2.633 16.349 19.000 -0.029 0.000 1.020 80 A HN 0.375 nan 8.150 nan 0.000 0.563 81 I N 0.655 121.240 120.570 0.025 0.000 2.337 81 I HA 0.330 4.499 4.170 -0.001 0.000 0.285 81 I C -2.246 173.892 176.117 0.035 0.000 1.041 81 I CA -2.270 59.049 61.300 0.032 0.000 1.199 81 I CB 1.485 39.512 38.000 0.045 0.000 1.370 81 I HN 0.002 nan 8.210 nan 0.000 0.470 82 P HA 0.048 nan 4.420 nan 0.000 0.263 82 P C -0.726 176.616 177.300 0.071 0.000 1.195 82 P CA -0.181 62.951 63.100 0.053 0.000 0.762 82 P CB 0.337 32.067 31.700 0.049 0.000 0.799 83 C N 2.795 122.152 119.300 0.095 0.000 3.318 83 C HA 0.823 5.282 4.460 -0.001 0.000 0.322 83 C C -1.760 173.327 174.990 0.162 0.000 1.398 83 C CA -0.952 58.127 59.018 0.103 0.000 1.339 83 C CB 1.111 28.885 27.740 0.057 0.000 1.668 83 C HN 0.541 nan 8.230 nan 0.000 0.462 84 Y N 0.811 121.062 120.300 -0.081 0.000 2.436 84 Y HA 0.600 5.150 4.550 -0.001 0.000 0.327 84 Y C -0.470 175.281 175.900 -0.247 0.000 1.138 84 Y CA 0.068 58.049 58.100 -0.199 0.000 1.042 84 Y CB 1.916 40.148 38.460 -0.379 0.000 1.302 84 Y HN 1.181 nan 8.280 nan 0.000 0.439 85 S N 6.374 121.569 115.700 -0.842 0.000 2.462 85 S HA 0.756 5.226 4.470 -0.001 0.000 0.294 85 S C -1.453 172.747 174.600 -0.665 0.000 1.144 85 S CA -0.522 57.336 58.200 -0.569 0.000 1.088 85 S CB 0.308 63.276 63.200 -0.387 0.000 1.009 85 S HN 0.638 nan 8.310 nan 0.000 0.484 86 L N 4.789 125.799 121.223 -0.355 0.000 2.313 86 L HA 0.635 4.974 4.340 -0.001 0.000 0.283 86 L C -0.609 176.153 176.870 -0.180 0.000 1.013 86 L CA -0.585 54.162 54.840 -0.154 0.000 0.816 86 L CB 1.556 43.657 42.059 0.069 0.000 1.236 86 L HN 0.823 nan 8.230 nan 0.000 0.419 87 D N 1.513 121.796 120.400 -0.196 0.000 2.759 87 D HA 0.198 4.837 4.640 -0.001 0.000 0.321 87 D C 0.787 176.944 176.300 -0.238 0.000 1.267 87 D CA -0.169 53.479 54.000 -0.587 0.000 0.933 87 D CB 0.858 41.384 40.800 -0.457 0.000 1.431 87 D HN 0.361 nan 8.370 nan 0.000 0.504 88 G N -0.300 108.319 108.800 -0.302 0.000 2.469 88 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.219 88 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.219 88 G C 0.875 175.679 174.900 -0.161 0.000 1.150 88 G CA 1.289 46.342 45.100 -0.077 0.000 0.763 88 G HN 0.566 nan 8.290 nan 0.000 0.561 89 D N 1.161 121.470 120.400 -0.152 0.000 2.123 89 D HA -0.123 4.516 4.640 -0.001 0.000 0.196 89 D C 2.212 178.458 176.300 -0.090 0.000 0.992 89 D CA 1.530 55.456 54.000 -0.123 0.000 0.833 89 D CB -0.207 40.541 40.800 -0.085 0.000 0.954 89 D HN 0.537 nan 8.370 nan 0.000 0.455 90 N N -0.142 118.524 118.700 -0.057 0.000 2.299 90 N HA -0.037 4.703 4.740 -0.001 0.000 0.187 90 N C 1.356 176.891 175.510 0.041 0.000 1.099 90 N CA 0.244 53.301 53.050 0.012 0.000 0.867 90 N CB 0.033 38.549 38.487 0.048 0.000 0.974 90 N HN 0.086 nan 8.380 nan 0.000 0.477 91 V N 0.191 120.125 119.914 0.033 0.000 2.690 91 V HA 0.197 4.316 4.120 -0.001 0.000 0.240 91 V C 2.452 178.542 176.094 -0.006 0.000 1.078 91 V CA 0.577 62.917 62.300 0.066 0.000 1.102 91 V CB -0.336 31.582 31.823 0.158 0.000 0.800 91 V HN 0.205 nan 8.190 nan 0.000 0.479 92 R N -0.200 120.233 120.500 -0.110 0.000 2.148 92 R HA -0.078 4.262 4.340 -0.001 0.000 0.223 92 R C 1.369 177.621 176.300 -0.080 0.000 1.088 92 R CA 1.058 57.076 56.100 -0.136 0.000 0.985 92 R CB 0.070 30.274 30.300 -0.159 0.000 0.880 92 R HN 0.604 nan 8.270 nan 0.000 0.451 93 H N -1.662 117.441 119.070 0.055 0.000 2.486 93 H HA 0.348 4.903 4.556 -0.001 0.000 0.284 93 H C 0.575 175.927 175.328 0.040 0.000 1.103 93 H CA 0.376 56.447 56.048 0.039 0.000 1.089 93 H CB 0.993 30.777 29.762 0.037 0.000 1.603 93 H HN 0.341 nan 8.280 nan 0.000 0.557 94 G N 0.325 109.182 108.800 0.095 0.000 3.009 94 G HA2 0.074 4.034 3.960 -0.001 0.000 0.193 94 G HA3 0.074 4.034 3.960 -0.001 0.000 0.193 94 G C 0.957 175.893 174.900 0.060 0.000 1.636 94 G CA -0.191 44.957 45.100 0.080 0.000 0.832 94 G HN 0.167 nan 8.290 nan 0.000 0.795 95 L N 1.153 122.411 121.223 0.059 0.000 2.034 95 L HA -0.086 4.254 4.340 -0.001 0.000 0.217 95 L C 1.539 178.426 176.870 0.028 0.000 1.077 95 L CA 2.262 57.131 54.840 0.048 0.000 0.769 95 L CB -0.651 41.445 42.059 0.061 0.000 0.890 95 L HN 0.469 nan 8.230 nan 0.000 0.435 96 N N -1.250 117.460 118.700 0.018 0.000 2.273 96 N HA 0.048 4.787 4.740 -0.001 0.000 0.231 96 N C 1.151 176.662 175.510 0.001 0.000 1.134 96 N CA -0.048 52.999 53.050 -0.004 0.000 0.856 96 N CB 0.159 38.629 38.487 -0.029 0.000 1.068 96 N HN 0.420 nan 8.380 nan 0.000 0.510 97 R N 1.103 121.620 120.500 0.029 0.000 2.189 97 R HA -0.055 4.284 4.340 -0.001 0.000 0.223 97 R C 0.528 176.836 176.300 0.012 0.000 1.092 97 R CA 1.211 57.341 56.100 0.050 0.000 0.989 97 R CB -0.384 29.962 30.300 0.076 0.000 0.876 97 R HN 0.188 nan 8.270 nan 0.000 0.457 98 N N 1.077 119.776 118.700 -0.003 0.000 2.322 98 N HA 0.080 4.819 4.740 -0.001 0.000 0.216 98 N C -0.336 175.149 175.510 -0.042 0.000 1.144 98 N CA 0.021 53.061 53.050 -0.016 0.000 0.830 98 N CB 0.139 38.622 38.487 -0.006 0.000 1.034 98 N HN 0.234 nan 8.380 nan 0.000 0.484 99 L N -0.345 120.835 121.223 -0.071 0.000 2.346 99 L HA 0.680 5.019 4.340 -0.001 0.000 0.276 99 L C 0.863 177.583 176.870 -0.250 0.000 1.006 99 L CA -1.007 53.761 54.840 -0.120 0.000 0.817 99 L CB 2.033 44.032 42.059 -0.101 0.000 1.272 99 L HN 0.147 nan 8.230 nan 0.000 0.421 100 G N 0.954 109.583 108.800 -0.285 0.000 3.019 100 G HA2 0.367 4.326 3.960 -0.001 0.000 0.152 100 G HA3 0.367 4.326 3.960 -0.001 0.000 0.152 100 G C -0.155 174.368 174.900 -0.629 0.000 1.320 100 G CA -0.151 44.619 45.100 -0.550 0.000 1.013 100 G HN 0.469 nan 8.290 nan 0.000 0.593 101 F N 1.136 121.124 119.950 0.064 0.000 2.683 101 F HA 0.276 4.802 4.527 -0.001 0.000 0.306 101 F C 1.577 177.420 175.800 0.072 0.000 1.102 101 F CA -0.326 57.719 58.000 0.074 0.000 1.244 101 F CB 0.432 39.482 39.000 0.083 0.000 1.029 101 F HN 0.233 nan 8.300 nan 0.000 0.545 102 S N 0.673 116.465 115.700 0.153 0.000 2.566 102 S HA 0.040 4.510 4.470 -0.001 0.000 0.280 102 S C -1.705 172.967 174.600 0.119 0.000 1.343 102 S CA -0.868 57.402 58.200 0.116 0.000 1.036 102 S CB 0.815 64.053 63.200 0.065 0.000 0.866 102 S HN -0.065 nan 8.310 nan 0.000 0.526 103 P HA 0.005 nan 4.420 nan 0.000 0.215 103 P C 1.806 179.147 177.300 0.068 0.000 1.153 103 P CA 1.632 64.791 63.100 0.098 0.000 0.853 103 P CB -0.526 31.201 31.700 0.045 0.000 0.788 104 G N -0.365 108.458 108.800 0.039 0.000 2.450 104 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.220 104 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.220 104 G C 1.174 176.090 174.900 0.026 0.000 1.130 104 G CA 1.025 46.138 45.100 0.022 0.000 0.760 104 G HN 0.196 nan 8.290 nan 0.000 0.557 105 D N -0.071 120.347 120.400 0.031 0.000 2.213 105 D HA 0.043 4.683 4.640 -0.001 0.000 0.205 105 D C 2.661 178.978 176.300 0.027 0.000 0.961 105 D CA 0.299 54.305 54.000 0.010 0.000 0.853 105 D CB -0.132 40.654 40.800 -0.023 0.000 0.967 105 D HN 0.160 nan 8.370 nan 0.000 0.496 106 R N 0.589 121.140 120.500 0.084 0.000 2.120 106 R HA -0.094 4.245 4.340 -0.001 0.000 0.234 106 R C 2.068 178.438 176.300 0.115 0.000 1.123 106 R CA 1.165 57.342 56.100 0.128 0.000 0.975 106 R CB 0.010 30.439 30.300 0.214 0.000 0.866 106 R HN 0.330 nan 8.270 nan 0.000 0.446 107 E N 0.452 120.712 120.200 0.099 0.000 2.076 107 E HA -0.213 4.136 4.350 -0.001 0.000 0.190 107 E C 1.717 178.347 176.600 0.049 0.000 0.979 107 E CA 1.081 57.532 56.400 0.084 0.000 0.807 107 E CB 0.062 29.794 29.700 0.054 0.000 0.761 107 E HN 0.108 nan 8.360 nan 0.000 0.454 108 E N 1.439 121.655 120.200 0.028 0.000 2.110 108 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 108 E C 1.800 178.401 176.600 0.002 0.000 0.988 108 E CA 1.536 57.942 56.400 0.011 0.000 0.804 108 E CB -0.454 29.246 29.700 0.001 0.000 0.745 108 E HN 0.394 nan 8.360 nan 0.000 0.458 109 N N 0.084 118.780 118.700 -0.006 0.000 2.036 109 N HA -0.198 4.541 4.740 -0.001 0.000 0.195 109 N C 1.911 177.383 175.510 -0.064 0.000 1.037 109 N CA 1.973 54.997 53.050 -0.044 0.000 0.855 109 N CB -0.195 38.270 38.487 -0.037 0.000 1.033 109 N HN 0.271 nan 8.380 nan 0.000 0.423 110 I N 0.725 121.296 120.570 0.002 0.000 2.546 110 I HA -0.129 4.040 4.170 -0.001 0.000 0.255 110 I C 2.787 178.973 176.117 0.115 0.000 1.163 110 I CA 0.340 61.681 61.300 0.069 0.000 1.457 110 I CB -0.237 37.875 38.000 0.186 0.000 1.092 110 I HN 0.184 nan 8.210 nan 0.000 0.434 111 R N 1.253 121.793 120.500 0.066 0.000 2.070 111 R HA -0.156 4.183 4.340 -0.001 0.000 0.233 111 R C 2.463 178.800 176.300 0.062 0.000 1.137 111 R CA 1.549 57.682 56.100 0.055 0.000 0.945 111 R CB -0.113 30.202 30.300 0.025 0.000 0.845 111 R HN 0.255 nan 8.270 nan 0.000 0.430 112 R N 0.126 120.648 120.500 0.036 0.000 2.083 112 R HA -0.144 4.196 4.340 -0.001 0.000 0.237 112 R C 2.413 178.754 176.300 0.067 0.000 1.137 112 R CA 1.911 58.033 56.100 0.037 0.000 0.951 112 R CB -0.521 29.786 30.300 0.011 0.000 0.851 112 R HN 0.284 nan 8.270 nan 0.000 0.434 113 I N 0.726 121.315 120.570 0.031 0.000 2.208 113 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 113 I C 2.652 178.935 176.117 0.276 0.000 1.097 113 I CA 1.457 62.788 61.300 0.052 0.000 1.363 113 I CB -0.401 37.463 38.000 -0.227 0.000 1.051 113 I HN 0.225 nan 8.210 nan 0.000 0.413 114 A N 0.243 123.275 122.820 0.353 0.000 1.877 114 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 114 A C 2.267 180.024 177.584 0.289 0.000 1.186 114 A CA 1.603 53.905 52.037 0.443 0.000 0.620 114 A CB -0.474 18.676 19.000 0.249 0.000 0.822 114 A HN 0.372 nan 8.150 nan 0.000 0.443 115 E N -0.160 120.132 120.200 0.154 0.000 2.077 115 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 115 E C 2.225 178.892 176.600 0.111 0.000 0.989 115 E CA 1.386 57.832 56.400 0.076 0.000 0.800 115 E CB -0.612 29.112 29.700 0.040 0.000 0.746 115 E HN 0.403 nan 8.360 nan 0.000 0.452 116 V N 1.796 121.817 119.914 0.178 0.000 2.343 116 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 116 V C 2.509 178.855 176.094 0.420 0.000 1.051 116 V CA 1.673 64.124 62.300 0.251 0.000 1.036 116 V CB -0.931 31.071 31.823 0.299 0.000 0.654 116 V HN 0.242 nan 8.190 nan 0.000 0.451 117 A N 0.324 123.413 122.820 0.448 0.000 1.884 117 A HA -0.366 3.954 4.320 -0.001 0.000 0.219 117 A C 2.349 180.227 177.584 0.491 0.000 1.197 117 A CA 2.701 55.062 52.037 0.540 0.000 0.637 117 A CB -0.643 18.738 19.000 0.634 0.000 0.827 117 A HN 0.582 nan 8.150 nan 0.000 0.450 118 K N -0.237 120.302 120.400 0.232 0.000 2.103 118 K HA -0.113 4.207 4.320 -0.001 0.000 0.207 118 K C 1.920 178.544 176.600 0.039 0.000 1.048 118 K CA 1.541 57.776 56.287 -0.087 0.000 0.930 118 K CB -0.380 31.858 32.500 -0.437 0.000 0.716 118 K HN 0.502 nan 8.250 nan 0.000 0.444 119 L N 0.082 121.325 121.223 0.033 0.000 2.012 119 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 119 L C 2.410 179.225 176.870 -0.092 0.000 1.073 119 L CA 1.355 56.151 54.840 -0.073 0.000 0.748 119 L CB -0.607 41.354 42.059 -0.164 0.000 0.891 119 L HN 0.119 nan 8.230 nan 0.000 0.431 120 F N 0.272 120.291 119.950 0.115 0.000 2.069 120 F HA -0.244 4.282 4.527 -0.001 0.000 0.298 120 F C 2.704 178.590 175.800 0.144 0.000 1.113 120 F CA 1.467 59.547 58.000 0.133 0.000 1.214 120 F CB -0.947 38.164 39.000 0.186 0.000 0.978 120 F HN 0.006 nan 8.300 nan 0.000 0.474 121 A N -0.268 122.765 122.820 0.355 0.000 1.917 121 A HA -0.334 3.986 4.320 -0.001 0.000 0.219 121 A C 1.860 179.625 177.584 0.300 0.000 1.182 121 A CA 2.416 54.629 52.037 0.293 0.000 0.633 121 A CB -1.224 17.991 19.000 0.359 0.000 0.819 121 A HN 0.446 nan 8.150 nan 0.000 0.448 122 D N -0.759 119.789 120.400 0.247 0.000 2.224 122 D HA 0.114 4.753 4.640 -0.001 0.000 0.205 122 D C 1.757 178.208 176.300 0.252 0.000 0.965 122 D CA 1.124 55.276 54.000 0.253 0.000 0.852 122 D CB -0.161 40.682 40.800 0.071 0.000 0.947 122 D HN 0.348 nan 8.370 nan 0.000 0.494 123 A N -0.738 122.169 122.820 0.144 0.000 2.206 123 A HA 0.398 4.718 4.320 -0.001 0.000 0.211 123 A C 1.869 179.556 177.584 0.172 0.000 1.158 123 A CA 1.055 53.155 52.037 0.106 0.000 0.761 123 A CB -0.456 18.531 19.000 -0.021 0.000 0.801 123 A HN 0.485 nan 8.150 nan 0.000 0.473 124 G N -2.037 106.858 108.800 0.160 0.000 2.148 124 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.203 124 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.203 124 G C -0.037 174.795 174.900 -0.113 0.000 0.993 124 G CA 0.105 45.122 45.100 -0.138 0.000 0.661 124 G HN 0.372 nan 8.290 nan 0.000 0.518 125 L N 0.661 121.914 121.223 0.051 0.000 2.379 125 L HA 0.641 4.981 4.340 -0.001 0.000 0.269 125 L C 0.865 177.793 176.870 0.098 0.000 1.084 125 L CA -1.093 53.813 54.840 0.110 0.000 0.802 125 L CB 1.816 44.035 42.059 0.266 0.000 1.175 125 L HN -0.056 nan 8.230 nan 0.000 0.448 126 V N 1.863 121.825 119.914 0.080 0.000 2.405 126 V HA 0.047 4.166 4.120 -0.001 0.000 0.264 126 V C -0.032 176.120 176.094 0.097 0.000 1.048 126 V CA -0.342 62.005 62.300 0.080 0.000 0.966 126 V CB 0.813 32.665 31.823 0.047 0.000 1.015 126 V HN 0.758 nan 8.190 nan 0.000 0.477 127 C N 7.961 127.338 119.300 0.128 0.000 2.273 127 C HA 0.641 5.100 4.460 -0.001 0.000 0.328 127 C C 0.002 175.016 174.990 0.040 0.000 1.275 127 C CA -0.690 58.388 59.018 0.101 0.000 1.704 127 C CB -0.871 27.005 27.740 0.226 0.000 2.326 127 C HN 0.793 nan 8.230 nan 0.000 0.517 128 I N 6.408 126.947 120.570 -0.051 0.000 2.330 128 I HA 0.340 4.510 4.170 -0.001 0.000 0.289 128 I C 0.620 176.645 176.117 -0.153 0.000 1.001 128 I CA 0.159 61.403 61.300 -0.094 0.000 1.193 128 I CB 1.766 39.697 38.000 -0.114 0.000 1.345 128 I HN 0.740 nan 8.210 nan 0.000 0.461 129 T N 1.596 116.036 114.554 -0.191 0.000 2.859 129 T HA 0.524 4.873 4.350 -0.001 0.000 0.281 129 T C 0.128 174.574 174.700 -0.424 0.000 1.005 129 T CA -0.700 61.230 62.100 -0.283 0.000 1.025 129 T CB 1.597 70.211 68.868 -0.424 0.000 0.977 129 T HN 0.561 nan 8.240 nan 0.000 0.458 130 S N 2.110 117.468 115.700 -0.570 0.000 2.272 130 S HA 0.481 4.951 4.470 -0.001 0.000 0.207 130 S C -0.878 173.256 174.600 -0.778 0.000 1.336 130 S CA -0.890 56.964 58.200 -0.577 0.000 1.259 130 S CB -0.870 62.058 63.200 -0.454 0.000 1.130 130 S HN 0.578 nan 8.310 nan 0.000 0.444 131 F N 1.073 120.825 119.950 -0.331 0.000 2.450 131 F HA 0.544 5.071 4.527 -0.001 0.000 0.332 131 F C 0.626 176.385 175.800 -0.068 0.000 1.093 131 F CA -1.622 56.272 58.000 -0.177 0.000 1.003 131 F CB 0.855 39.754 39.000 -0.168 0.000 1.151 131 F HN 0.203 nan 8.300 nan 0.000 0.474 132 I N 2.633 123.275 120.570 0.120 0.000 2.769 132 I HA -0.025 4.145 4.170 -0.001 0.000 0.285 132 I C -0.034 176.213 176.117 0.216 0.000 1.173 132 I CA 0.468 61.844 61.300 0.127 0.000 1.389 132 I CB -0.293 37.724 38.000 0.027 0.000 1.404 132 I HN 0.520 nan 8.210 nan 0.000 0.544 133 S N 7.426 123.309 115.700 0.307 0.000 2.328 133 S HA 0.317 4.786 4.470 -0.001 0.000 0.204 133 S C -1.636 173.049 174.600 0.142 0.000 1.475 133 S CA -1.249 57.146 58.200 0.325 0.000 1.148 133 S CB 0.755 64.354 63.200 0.665 0.000 1.077 133 S HN 0.464 nan 8.310 nan 0.000 0.479 134 P HA 0.002 nan 4.420 nan 0.000 0.221 134 P C -0.228 176.676 177.300 -0.661 0.000 1.150 134 P CA 0.695 63.501 63.100 -0.489 0.000 0.800 134 P CB -0.057 31.191 31.700 -0.755 0.000 0.787 135 F N -0.820 119.064 119.950 -0.111 0.000 2.427 135 F HA 0.515 5.042 4.527 -0.001 0.000 0.346 135 F C 1.830 177.556 175.800 -0.124 0.000 1.120 135 F CA -1.105 56.818 58.000 -0.129 0.000 1.033 135 F CB 1.085 40.046 39.000 -0.065 0.000 1.126 135 F HN -0.166 nan 8.300 nan 0.000 0.462 136 A N 3.604 126.445 122.820 0.035 0.000 1.940 136 A HA -0.285 4.034 4.320 -0.001 0.000 0.221 136 A C 2.354 179.926 177.584 -0.019 0.000 1.190 136 A CA 2.322 54.340 52.037 -0.032 0.000 0.647 136 A CB -0.641 18.330 19.000 -0.048 0.000 0.821 136 A HN 0.871 nan 8.150 nan 0.000 0.457 137 K N -0.619 119.790 120.400 0.015 0.000 2.009 137 K HA -0.247 4.072 4.320 -0.001 0.000 0.210 137 K C 1.434 178.017 176.600 -0.028 0.000 1.049 137 K CA 1.961 58.234 56.287 -0.024 0.000 0.929 137 K CB -0.385 32.091 32.500 -0.040 0.000 0.714 137 K HN 0.481 nan 8.250 nan 0.000 0.440 138 D N 0.303 120.724 120.400 0.035 0.000 2.117 138 D HA -0.133 4.507 4.640 -0.001 0.000 0.197 138 D C 2.179 178.431 176.300 -0.081 0.000 0.987 138 D CA 1.042 55.058 54.000 0.027 0.000 0.829 138 D CB -0.113 40.774 40.800 0.144 0.000 0.961 138 D HN 0.309 nan 8.370 nan 0.000 0.460 139 R N 0.578 121.023 120.500 -0.091 0.000 2.066 139 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 139 R C 2.191 178.294 176.300 -0.329 0.000 1.131 139 R CA 0.683 56.636 56.100 -0.244 0.000 0.955 139 R CB -0.065 30.166 30.300 -0.114 0.000 0.851 139 R HN 0.115 nan 8.270 nan 0.000 0.432 140 E N 0.707 120.775 120.200 -0.220 0.000 2.106 140 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 140 E C 1.620 178.049 176.600 -0.286 0.000 0.984 140 E CA 0.747 57.003 56.400 -0.240 0.000 0.806 140 E CB -0.220 29.392 29.700 -0.148 0.000 0.750 140 E HN 0.320 nan 8.360 nan 0.000 0.458 141 N N 0.366 118.930 118.700 -0.226 0.000 2.142 141 N HA -0.140 4.599 4.740 -0.001 0.000 0.186 141 N C 1.828 177.175 175.510 -0.270 0.000 1.023 141 N CA 1.166 54.095 53.050 -0.202 0.000 0.852 141 N CB 0.086 38.499 38.487 -0.123 0.000 0.998 141 N HN 0.059 nan 8.380 nan 0.000 0.424 142 A N 1.951 124.551 122.820 -0.367 0.000 1.873 142 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 142 A C 2.283 179.412 177.584 -0.757 0.000 1.193 142 A CA 1.497 53.267 52.037 -0.445 0.000 0.629 142 A CB -0.850 17.668 19.000 -0.803 0.000 0.826 142 A HN 0.399 nan 8.150 nan 0.000 0.447 143 R N -0.379 119.320 120.500 -1.335 0.000 2.091 143 R HA -0.182 4.157 4.340 -0.001 0.000 0.238 143 R C 2.282 178.179 176.300 -0.672 0.000 1.136 143 R CA 2.018 57.127 56.100 -1.651 0.000 0.959 143 R CB -0.267 29.370 30.300 -1.105 0.000 0.856 143 R HN 0.557 nan 8.270 nan 0.000 0.437 144 K N 0.595 120.742 120.400 -0.422 0.000 2.057 144 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 144 K C 2.091 178.590 176.600 -0.168 0.000 1.049 144 K CA 1.785 57.930 56.287 -0.237 0.000 0.931 144 K CB -0.098 32.294 32.500 -0.180 0.000 0.714 144 K HN 0.324 nan 8.250 nan 0.000 0.440 145 I N -1.701 118.775 120.570 -0.156 0.000 2.315 145 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 145 I C 1.633 177.667 176.117 -0.137 0.000 1.117 145 I CA 1.423 62.648 61.300 -0.125 0.000 1.404 145 I CB -1.090 36.840 38.000 -0.116 0.000 1.071 145 I HN 0.159 nan 8.210 nan 0.000 0.419 146 H N 1.566 120.562 119.070 -0.123 0.000 2.321 146 H HA -0.092 4.464 4.556 -0.001 0.000 0.300 146 H C 2.297 177.594 175.328 -0.052 0.000 1.087 146 H CA 2.034 58.062 56.048 -0.035 0.000 1.319 146 H CB -0.117 29.676 29.762 0.052 0.000 1.379 146 H HN 0.409 nan 8.280 nan 0.000 0.501 147 E N 0.009 120.211 120.200 0.003 0.000 2.051 147 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 147 E C 2.417 179.001 176.600 -0.028 0.000 0.991 147 E CA 1.213 57.597 56.400 -0.025 0.000 0.799 147 E CB -0.116 29.541 29.700 -0.073 0.000 0.748 147 E HN 0.260 nan 8.360 nan 0.000 0.449 148 S N 0.403 116.072 115.700 -0.051 0.000 2.389 148 S HA -0.244 4.225 4.470 -0.001 0.000 0.231 148 S C 1.903 176.481 174.600 -0.037 0.000 1.052 148 S CA 1.379 59.551 58.200 -0.047 0.000 1.053 148 S CB -0.170 62.993 63.200 -0.061 0.000 0.886 148 S HN 0.412 nan 8.310 nan 0.000 0.456 149 A N -0.386 122.412 122.820 -0.037 0.000 2.251 149 A HA 0.497 4.816 4.320 -0.001 0.000 0.209 149 A C 1.534 179.115 177.584 -0.005 0.000 1.187 149 A CA 0.857 52.876 52.037 -0.031 0.000 0.823 149 A CB -0.661 18.308 19.000 -0.052 0.000 0.846 149 A HN 0.993 nan 8.150 nan 0.000 0.486 150 G N -1.088 107.718 108.800 0.011 0.000 2.143 150 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.248 150 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.248 150 G C -0.031 174.917 174.900 0.079 0.000 0.991 150 G CA 0.431 45.547 45.100 0.028 0.000 0.689 150 G HN 0.463 nan 8.290 nan 0.000 0.522 151 L N 0.700 121.994 121.223 0.117 0.000 2.325 151 L HA 0.522 4.861 4.340 -0.001 0.000 0.279 151 L C -1.824 175.134 176.870 0.148 0.000 1.054 151 L CA -2.435 52.523 54.840 0.197 0.000 0.804 151 L CB 1.479 43.704 42.059 0.277 0.000 1.200 151 L HN -0.127 nan 8.230 nan 0.000 0.436 152 P HA 0.147 nan 4.420 nan 0.000 0.271 152 P C -1.273 175.852 177.300 -0.293 0.000 1.218 152 P CA -0.026 62.964 63.100 -0.183 0.000 0.780 152 P CB 0.452 32.017 31.700 -0.226 0.000 0.901 153 F N 2.845 122.363 119.950 -0.719 0.000 2.579 153 F HA 0.527 5.053 4.527 -0.001 0.000 0.325 153 F C -1.610 173.776 175.800 -0.689 0.000 1.162 153 F CA -0.784 56.849 58.000 -0.612 0.000 0.946 153 F CB 0.867 39.627 39.000 -0.399 0.000 1.211 153 F HN 0.105 nan 8.300 nan 0.000 0.447 154 F N 4.554 124.321 119.950 -0.305 0.000 2.402 154 F HA 0.349 4.875 4.527 -0.001 0.000 0.355 154 F C 0.028 175.674 175.800 -0.257 0.000 1.123 154 F CA -0.786 57.114 58.000 -0.165 0.000 1.021 154 F CB 1.543 40.480 39.000 -0.104 0.000 1.160 154 F HN 0.415 nan 8.300 nan 0.000 0.451 155 E N 4.502 124.748 120.200 0.076 0.000 2.200 155 E HA 0.379 4.728 4.350 -0.001 0.000 0.283 155 E C -1.047 175.662 176.600 0.181 0.000 1.015 155 E CA -0.481 55.992 56.400 0.121 0.000 0.819 155 E CB 0.815 30.633 29.700 0.196 0.000 1.081 155 E HN 0.434 nan 8.360 nan 0.000 0.397 156 I N 5.878 126.572 120.570 0.207 0.000 2.420 156 I HA 0.151 4.320 4.170 -0.001 0.000 0.282 156 I C -0.538 175.748 176.117 0.281 0.000 1.019 156 I CA -0.787 60.623 61.300 0.184 0.000 1.130 156 I CB 0.539 38.596 38.000 0.094 0.000 1.262 156 I HN 0.546 nan 8.210 nan 0.000 0.454 157 F N 7.947 127.956 119.950 0.099 0.000 2.468 157 F HA 0.243 4.770 4.527 -0.001 0.000 0.356 157 F C 0.077 175.907 175.800 0.050 0.000 1.167 157 F CA -0.690 57.377 58.000 0.110 0.000 1.135 157 F CB 0.543 39.615 39.000 0.120 0.000 1.197 157 F HN 0.119 nan 8.300 nan 0.000 0.569 158 V N 6.497 126.523 119.914 0.186 0.000 2.370 158 V HA 0.061 4.180 4.120 -0.001 0.000 0.257 158 V C -0.181 175.729 176.094 -0.306 0.000 1.064 158 V CA -0.231 62.020 62.300 -0.081 0.000 0.975 158 V CB 0.531 32.340 31.823 -0.023 0.000 1.067 158 V HN 0.569 nan 8.190 nan 0.000 0.485 159 D N 4.862 124.915 120.400 -0.579 0.000 2.441 159 D HA 0.641 5.280 4.640 -0.001 0.000 0.231 159 D C -0.288 175.791 176.300 -0.368 0.000 1.073 159 D CA -0.080 53.433 54.000 -0.812 0.000 0.850 159 D CB 1.507 41.499 40.800 -1.345 0.000 1.062 159 D HN 0.642 nan 8.370 nan 0.000 0.524 160 A N 4.118 126.798 122.820 -0.234 0.000 2.414 160 A HA 0.746 5.065 4.320 -0.001 0.000 0.306 160 A C -2.655 174.871 177.584 -0.096 0.000 1.054 160 A CA -1.446 50.505 52.037 -0.143 0.000 0.724 160 A CB 1.305 20.237 19.000 -0.114 0.000 1.267 160 A HN 0.432 nan 8.150 nan 0.000 0.418 161 P HA 0.142 nan 4.420 nan 0.000 0.269 161 P C 1.120 178.390 177.300 -0.049 0.000 1.215 161 P CA -0.442 62.635 63.100 -0.038 0.000 0.780 161 P CB 0.581 32.263 31.700 -0.031 0.000 0.898 162 L N 3.607 124.815 121.223 -0.024 0.000 1.997 162 L HA -0.313 4.026 4.340 -0.001 0.000 0.216 162 L C 1.945 178.747 176.870 -0.114 0.000 1.074 162 L CA 2.819 57.639 54.840 -0.033 0.000 0.763 162 L CB -1.501 40.575 42.059 0.027 0.000 0.890 162 L HN 0.528 nan 8.230 nan 0.000 0.434 163 N N -0.736 117.914 118.700 -0.083 0.000 2.272 163 N HA -0.232 4.508 4.740 -0.001 0.000 0.185 163 N C 1.567 176.995 175.510 -0.137 0.000 1.014 163 N CA 2.032 55.019 53.050 -0.105 0.000 0.870 163 N CB -0.477 37.975 38.487 -0.059 0.000 0.975 163 N HN 0.446 nan 8.380 nan 0.000 0.433 164 I N 0.183 120.681 120.570 -0.120 0.000 2.406 164 I HA -0.111 4.059 4.170 -0.001 0.000 0.249 164 I C 1.924 177.949 176.117 -0.153 0.000 1.122 164 I CA 0.408 61.639 61.300 -0.115 0.000 1.431 164 I CB -1.356 36.594 38.000 -0.085 0.000 1.087 164 I HN 0.340 nan 8.210 nan 0.000 0.424 165 C N 0.715 119.904 119.300 -0.186 0.000 2.440 165 C HA -0.140 4.319 4.460 -0.001 0.000 0.278 165 C C 2.822 177.524 174.990 -0.479 0.000 1.295 165 C CA 0.864 59.758 59.018 -0.207 0.000 1.738 165 C CB -0.831 26.851 27.740 -0.096 0.000 1.987 165 C HN 0.545 nan 8.230 nan 0.000 0.492 166 E N 1.137 120.900 120.200 -0.728 0.000 2.107 166 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 166 E C 2.030 178.405 176.600 -0.374 0.000 0.982 166 E CA 1.457 57.297 56.400 -0.934 0.000 0.809 166 E CB 0.007 29.298 29.700 -0.682 0.000 0.756 166 E HN 0.581 nan 8.360 nan 0.000 0.459 167 S N 0.519 116.081 115.700 -0.231 0.000 2.383 167 S HA -0.108 4.362 4.470 -0.001 0.000 0.227 167 S C 1.855 176.401 174.600 -0.091 0.000 1.026 167 S CA 1.045 59.171 58.200 -0.124 0.000 0.981 167 S CB -0.217 62.926 63.200 -0.095 0.000 0.818 167 S HN 0.271 nan 8.310 nan 0.000 0.472 168 R N 1.352 121.793 120.500 -0.098 0.000 2.096 168 R HA -0.048 4.292 4.340 -0.001 0.000 0.235 168 R C 0.302 176.597 176.300 -0.008 0.000 1.127 168 R CA 0.883 56.956 56.100 -0.046 0.000 0.968 168 R CB -0.539 29.740 30.300 -0.035 0.000 0.861 168 R HN 0.178 nan 8.270 nan 0.000 0.440 169 D N 0.728 121.132 120.400 0.006 0.000 2.963 169 D HA -0.147 4.492 4.640 -0.001 0.000 0.205 169 D C 0.708 177.066 176.300 0.096 0.000 1.267 169 D CA 0.209 54.291 54.000 0.137 0.000 0.649 169 D CB -0.332 40.530 40.800 0.103 0.000 0.934 169 D HN -0.044 nan 8.370 nan 0.000 0.390 170 V N 1.353 121.323 119.914 0.093 0.000 2.324 170 V HA -0.259 3.860 4.120 -0.001 0.000 0.250 170 V C 2.214 178.326 176.094 0.030 0.000 1.060 170 V CA 2.318 64.644 62.300 0.044 0.000 1.042 170 V CB -0.209 31.635 31.823 0.034 0.000 0.650 170 V HN 0.424 nan 8.190 nan 0.000 0.450 171 K N -1.096 119.327 120.400 0.039 0.000 2.374 171 K HA 0.399 4.718 4.320 -0.001 0.000 0.202 171 K C 1.194 177.790 176.600 -0.008 0.000 1.040 171 K CA 0.593 56.885 56.287 0.009 0.000 1.085 171 K CB 1.094 33.597 32.500 0.005 0.000 0.873 171 K HN 0.475 nan 8.250 nan 0.000 0.539 172 G N 1.630 110.435 108.800 0.008 0.000 2.143 172 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.249 172 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.249 172 G C 0.716 175.564 174.900 -0.086 0.000 0.981 172 G CA 0.187 45.277 45.100 -0.017 0.000 0.665 172 G HN 0.218 nan 8.290 nan 0.000 0.528 173 L N -1.448 119.689 121.223 -0.143 0.000 2.056 173 L HA -0.026 4.313 4.340 -0.001 0.000 0.207 173 L C 2.579 179.094 176.870 -0.592 0.000 1.078 173 L CA 1.580 56.165 54.840 -0.425 0.000 0.749 173 L CB -0.501 41.249 42.059 -0.515 0.000 0.901 173 L HN 0.330 nan 8.230 nan 0.000 0.433 174 Y N 0.796 120.923 120.300 -0.289 0.000 2.165 174 Y HA -0.337 4.212 4.550 -0.001 0.000 0.286 174 Y C 2.718 178.516 175.900 -0.171 0.000 1.155 174 Y CA 2.026 60.009 58.100 -0.195 0.000 1.164 174 Y CB -0.308 38.139 38.460 -0.021 0.000 0.978 174 Y HN 0.187 nan 8.280 nan 0.000 0.513 175 K N 0.694 121.101 120.400 0.013 0.000 2.103 175 K HA -0.115 4.204 4.320 -0.001 0.000 0.204 175 K C 1.886 178.440 176.600 -0.076 0.000 1.052 175 K CA 1.363 57.640 56.287 -0.016 0.000 0.945 175 K CB -0.258 32.238 32.500 -0.006 0.000 0.722 175 K HN 0.094 nan 8.250 nan 0.000 0.443 176 R N 0.304 120.720 120.500 -0.140 0.000 2.081 176 R HA -0.039 4.301 4.340 -0.001 0.000 0.235 176 R C 2.490 178.674 176.300 -0.193 0.000 1.131 176 R CA 1.447 57.447 56.100 -0.166 0.000 0.960 176 R CB -0.587 29.593 30.300 -0.201 0.000 0.856 176 R HN 0.395 nan 8.270 nan 0.000 0.436 177 A N 1.105 123.747 122.820 -0.297 0.000 1.898 177 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 177 A C 1.958 179.494 177.584 -0.081 0.000 1.181 177 A CA 1.033 52.921 52.037 -0.249 0.000 0.620 177 A CB -0.223 18.528 19.000 -0.415 0.000 0.819 177 A HN 0.090 nan 8.150 nan 0.000 0.442 178 R N -0.206 120.270 120.500 -0.040 0.000 2.152 178 R HA -0.029 4.310 4.340 -0.001 0.000 0.232 178 R C 2.038 178.333 176.300 -0.009 0.000 1.117 178 R CA 1.262 57.365 56.100 0.005 0.000 0.981 178 R CB -0.990 29.325 30.300 0.026 0.000 0.870 178 R HN 0.516 nan 8.270 nan 0.000 0.451 179 A N -0.303 122.498 122.820 -0.030 0.000 2.208 179 A HA 0.270 4.590 4.320 -0.001 0.000 0.209 179 A C 1.462 179.030 177.584 -0.027 0.000 1.161 179 A CA 0.953 52.974 52.037 -0.027 0.000 0.782 179 A CB -0.036 18.944 19.000 -0.034 0.000 0.816 179 A HN 0.408 nan 8.150 nan 0.000 0.477 180 G N -0.674 108.106 108.800 -0.034 0.000 2.176 180 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.253 180 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.253 180 G C 0.630 175.508 174.900 -0.037 0.000 0.979 180 G CA 0.666 45.751 45.100 -0.025 0.000 0.641 180 G HN 0.560 nan 8.290 nan 0.000 0.530 181 E N -0.398 119.768 120.200 -0.058 0.000 2.204 181 E HA 0.124 4.473 4.350 -0.001 0.000 0.194 181 E C 0.972 177.521 176.600 -0.085 0.000 0.989 181 E CA 0.887 57.249 56.400 -0.063 0.000 0.824 181 E CB 0.109 29.766 29.700 -0.072 0.000 0.756 181 E HN 0.725 nan 8.360 nan 0.000 0.477 182 I N 0.978 121.473 120.570 -0.124 0.000 2.545 182 I HA 0.307 4.476 4.170 -0.001 0.000 0.292 182 I C -0.219 175.847 176.117 -0.086 0.000 1.040 182 I CA -1.113 60.096 61.300 -0.151 0.000 1.068 182 I CB 1.653 39.486 38.000 -0.279 0.000 1.251 182 I HN -0.265 nan 8.210 nan 0.000 0.424 183 K N 2.759 123.134 120.400 -0.041 0.000 2.306 183 K HA 0.646 4.965 4.320 -0.001 0.000 0.236 183 K C 0.679 177.309 176.600 0.050 0.000 1.013 183 K CA -0.551 55.748 56.287 0.019 0.000 0.857 183 K CB 1.412 33.931 32.500 0.033 0.000 1.214 183 K HN 0.873 nan 8.250 nan 0.000 0.449 184 G N 0.637 109.489 108.800 0.086 0.000 2.155 184 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.257 184 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.257 184 G C -0.260 174.704 174.900 0.106 0.000 0.983 184 G CA 0.247 45.409 45.100 0.104 0.000 0.676 184 G HN 0.405 nan 8.290 nan 0.000 0.528 185 F N 2.729 122.643 119.950 -0.061 0.000 2.472 185 F HA 0.536 5.062 4.527 -0.001 0.000 0.364 185 F C 1.255 177.019 175.800 -0.061 0.000 1.090 185 F CA 0.088 58.023 58.000 -0.107 0.000 1.188 185 F CB 0.845 39.742 39.000 -0.171 0.000 1.105 185 F HN 0.217 nan 8.300 nan 0.000 0.536 186 T N 4.002 118.180 114.554 -0.627 0.000 2.902 186 T HA 0.391 4.741 4.350 -0.001 0.000 0.301 186 T C 1.139 175.648 174.700 -0.319 0.000 1.012 186 T CA 0.598 62.460 62.100 -0.396 0.000 1.151 186 T CB 0.302 68.980 68.868 -0.317 0.000 0.946 186 T HN 1.444 nan 8.240 nan 0.000 0.542 187 G N 3.522 112.290 108.800 -0.053 0.000 2.268 187 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.240 187 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.240 187 G C 0.718 175.706 174.900 0.146 0.000 1.010 187 G CA 0.439 45.584 45.100 0.075 0.000 0.618 187 G HN 0.735 nan 8.290 nan 0.000 0.516 188 I N 0.552 121.216 120.570 0.157 0.000 3.904 188 I HA 0.211 4.380 4.170 -0.001 0.000 0.235 188 I C 1.304 177.498 176.117 0.128 0.000 1.062 188 I CA 0.952 62.363 61.300 0.186 0.000 1.574 188 I CB -0.149 38.011 38.000 0.267 0.000 1.503 188 I HN 0.200 nan 8.210 nan 0.000 0.463 189 D N 1.280 121.753 120.400 0.123 0.000 2.670 189 D HA 0.130 4.770 4.640 -0.001 0.000 0.255 189 D C -0.068 176.289 176.300 0.094 0.000 1.286 189 D CA 0.048 54.106 54.000 0.097 0.000 0.830 189 D CB 0.383 41.235 40.800 0.086 0.000 1.065 189 D HN 0.304 nan 8.370 nan 0.000 0.486 190 S N -1.190 114.559 115.700 0.082 0.000 2.565 190 S HA 0.325 4.794 4.470 -0.001 0.000 0.269 190 S C -1.187 173.451 174.600 0.064 0.000 1.153 190 S CA -0.957 57.301 58.200 0.098 0.000 0.835 190 S CB 2.107 65.391 63.200 0.140 0.000 1.122 190 S HN -0.100 nan 8.310 nan 0.000 0.462 191 D N 1.192 121.656 120.400 0.108 0.000 2.345 191 D HA 0.187 4.827 4.640 -0.001 0.000 0.247 191 D C -1.039 175.237 176.300 -0.040 0.000 1.108 191 D CA 0.357 54.404 54.000 0.078 0.000 0.894 191 D CB 0.595 41.485 40.800 0.150 0.000 1.203 191 D HN 0.596 nan 8.370 nan 0.000 0.430 192 Y N 1.405 121.649 120.300 -0.093 0.000 2.353 192 Y HA 0.130 4.679 4.550 -0.001 0.000 0.340 192 Y C 0.048 175.899 175.900 -0.082 0.000 0.972 192 Y CA -0.571 57.448 58.100 -0.136 0.000 1.157 192 Y CB 0.732 39.141 38.460 -0.085 0.000 1.157 192 Y HN 0.201 nan 8.280 nan 0.000 0.495 193 E N 6.558 126.348 120.200 -0.683 0.000 1.963 193 E HA 0.118 4.468 4.350 -0.001 0.000 0.274 193 E C -0.631 175.601 176.600 -0.613 0.000 1.061 193 E CA -0.550 55.592 56.400 -0.430 0.000 0.847 193 E CB 0.577 30.147 29.700 -0.217 0.000 1.083 193 E HN 0.557 nan 8.360 nan 0.000 0.402 194 K N 3.740 123.939 120.400 -0.335 0.000 2.530 194 K HA -0.006 4.313 4.320 -0.001 0.000 0.280 194 K C -2.219 174.144 176.600 -0.396 0.000 1.004 194 K CA -0.970 55.087 56.287 -0.383 0.000 1.071 194 K CB -0.137 32.295 32.500 -0.113 0.000 0.876 194 K HN 0.213 nan 8.250 nan 0.000 0.487 195 P HA -0.055 nan 4.420 nan 0.000 0.264 195 P C 0.134 177.363 177.300 -0.118 0.000 1.193 195 P CA 0.135 63.081 63.100 -0.257 0.000 0.763 195 P CB 0.719 32.301 31.700 -0.197 0.000 0.810 196 E N 1.399 121.564 120.200 -0.058 0.000 2.060 196 E HA -0.045 4.304 4.350 -0.001 0.000 0.189 196 E C 0.883 177.499 176.600 0.026 0.000 0.974 196 E CA 1.615 58.008 56.400 -0.013 0.000 0.808 196 E CB -0.196 29.493 29.700 -0.018 0.000 0.768 196 E HN 0.532 nan 8.360 nan 0.000 0.453 197 T N 0.159 114.732 114.554 0.031 0.000 3.483 197 T HA 0.291 4.640 4.350 -0.001 0.000 0.258 197 T C -2.473 172.277 174.700 0.082 0.000 1.013 197 T CA -1.541 60.591 62.100 0.054 0.000 1.078 197 T CB 0.559 69.450 68.868 0.040 0.000 1.111 197 T HN -0.146 nan 8.240 nan 0.000 0.538 198 P HA 0.316 nan 4.420 nan 0.000 0.272 198 P C 0.401 177.784 177.300 0.137 0.000 1.223 198 P CA -0.108 63.078 63.100 0.144 0.000 0.784 198 P CB 1.282 33.104 31.700 0.203 0.000 0.923 199 E N 0.243 120.533 120.200 0.150 0.000 2.208 199 E HA -0.021 4.329 4.350 -0.001 0.000 0.193 199 E C 0.460 177.109 176.600 0.083 0.000 0.988 199 E CA 1.188 57.669 56.400 0.134 0.000 0.828 199 E CB 0.089 29.913 29.700 0.207 0.000 0.763 199 E HN 0.282 nan 8.360 nan 0.000 0.478 200 R N -0.393 120.159 120.500 0.085 0.000 2.698 200 R HA 0.447 4.786 4.340 -0.001 0.000 0.275 200 R C -1.305 175.049 176.300 0.090 0.000 1.001 200 R CA -0.819 55.310 56.100 0.049 0.000 0.896 200 R CB 2.023 32.317 30.300 -0.009 0.000 1.218 200 R HN -0.188 nan 8.270 nan 0.000 0.462 201 V N 4.045 123.992 119.914 0.055 0.000 2.384 201 V HA 0.448 4.567 4.120 -0.001 0.000 0.287 201 V C 0.035 176.088 176.094 -0.069 0.000 1.020 201 V CA -0.764 61.547 62.300 0.018 0.000 0.850 201 V CB 1.631 33.470 31.823 0.028 0.000 0.987 201 V HN 0.449 nan 8.190 nan 0.000 0.436 202 L N 5.577 126.726 121.223 -0.124 0.000 2.262 202 L HA 0.514 4.854 4.340 -0.001 0.000 0.288 202 L C 0.317 177.074 176.870 -0.189 0.000 1.035 202 L CA -0.699 54.066 54.840 -0.126 0.000 0.820 202 L CB 1.029 43.029 42.059 -0.097 0.000 1.204 202 L HN 0.465 nan 8.230 nan 0.000 0.424 203 K N 2.647 122.958 120.400 -0.148 0.000 2.127 203 K HA 0.096 4.415 4.320 -0.001 0.000 0.261 203 K C 1.232 177.761 176.600 -0.119 0.000 1.129 203 K CA -0.081 56.116 56.287 -0.150 0.000 0.993 203 K CB 0.497 32.932 32.500 -0.107 0.000 1.410 203 K HN 0.643 nan 8.250 nan 0.000 0.380 204 T N -2.047 112.428 114.554 -0.132 0.000 3.163 204 T HA -0.077 4.273 4.350 -0.001 0.000 0.260 204 T C 1.285 175.938 174.700 -0.079 0.000 1.156 204 T CA 0.702 62.744 62.100 -0.097 0.000 1.072 204 T CB -0.011 68.798 68.868 -0.097 0.000 0.937 204 T HN 0.232 nan 8.240 nan 0.000 0.528 205 N N 0.150 118.800 118.700 -0.084 0.000 2.282 205 N HA 0.248 4.987 4.740 -0.001 0.000 0.185 205 N C 1.110 176.587 175.510 -0.056 0.000 1.099 205 N CA 0.136 53.146 53.050 -0.067 0.000 0.878 205 N CB -0.073 38.373 38.487 -0.069 0.000 0.993 205 N HN 0.413 nan 8.380 nan 0.000 0.481 206 L N -0.505 120.683 121.223 -0.059 0.000 2.766 206 L HA 0.375 4.715 4.340 -0.001 0.000 0.242 206 L C -0.181 176.664 176.870 -0.043 0.000 1.136 206 L CA -0.187 54.625 54.840 -0.047 0.000 0.933 206 L CB 0.135 42.166 42.059 -0.047 0.000 1.241 206 L HN 0.072 nan 8.230 nan 0.000 0.522 207 S N -2.341 113.332 115.700 -0.046 0.000 2.656 207 S HA 0.466 4.935 4.470 -0.001 0.000 0.273 207 S C -0.230 174.347 174.600 -0.038 0.000 1.168 207 S CA -0.661 57.515 58.200 -0.039 0.000 0.817 207 S CB 1.394 64.572 63.200 -0.037 0.000 1.146 207 S HN 0.072 nan 8.310 nan 0.000 0.475 208 T N -1.177 113.357 114.554 -0.033 0.000 2.828 208 T HA 0.417 4.767 4.350 -0.001 0.000 0.290 208 T C 1.448 176.130 174.700 -0.029 0.000 1.019 208 T CA -0.300 61.782 62.100 -0.029 0.000 1.031 208 T CB 0.401 69.253 68.868 -0.026 0.000 1.001 208 T HN 0.576 nan 8.240 nan 0.000 0.531 209 V N 1.572 121.472 119.914 -0.024 0.000 2.250 209 V HA -0.211 3.908 4.120 -0.001 0.000 0.250 209 V C 3.035 179.114 176.094 -0.024 0.000 1.060 209 V CA 2.542 64.829 62.300 -0.022 0.000 1.030 209 V CB -1.295 30.523 31.823 -0.008 0.000 0.643 209 V HN 1.095 nan 8.190 nan 0.000 0.445 210 S N -0.640 115.049 115.700 -0.019 0.000 2.368 210 S HA -0.223 4.246 4.470 -0.001 0.000 0.225 210 S C 1.710 176.306 174.600 -0.008 0.000 1.030 210 S CA 1.777 59.967 58.200 -0.015 0.000 0.999 210 S CB -0.456 62.733 63.200 -0.018 0.000 0.844 210 S HN 0.685 nan 8.310 nan 0.000 0.459 211 D N 0.355 120.745 120.400 -0.016 0.000 2.224 211 D HA -0.006 4.633 4.640 -0.001 0.000 0.205 211 D C 2.047 178.353 176.300 0.010 0.000 0.965 211 D CA 0.703 54.703 54.000 0.000 0.000 0.852 211 D CB -0.525 40.264 40.800 -0.019 0.000 0.947 211 D HN 0.419 nan 8.370 nan 0.000 0.494 212 C N 0.175 119.461 119.300 -0.022 0.000 2.489 212 C HA -0.041 4.418 4.460 -0.001 0.000 0.279 212 C C 2.928 177.880 174.990 -0.063 0.000 1.266 212 C CA 0.005 58.996 59.018 -0.044 0.000 1.707 212 C CB -0.741 26.966 27.740 -0.054 0.000 2.059 212 C HN 0.146 nan 8.230 nan 0.000 0.481 213 V N 0.751 120.627 119.914 -0.064 0.000 2.250 213 V HA -0.321 3.799 4.120 -0.001 0.000 0.250 213 V C 2.566 178.568 176.094 -0.154 0.000 1.060 213 V CA 2.510 64.745 62.300 -0.109 0.000 1.030 213 V CB -1.036 30.733 31.823 -0.091 0.000 0.643 213 V HN 0.659 nan 8.190 nan 0.000 0.445 214 H N 0.029 118.990 119.070 -0.181 0.000 2.390 214 H HA -0.213 4.342 4.556 -0.001 0.000 0.298 214 H C 2.391 177.605 175.328 -0.189 0.000 1.106 214 H CA 2.225 58.152 56.048 -0.202 0.000 1.297 214 H CB 0.122 29.804 29.762 -0.133 0.000 1.375 214 H HN 0.578 nan 8.280 nan 0.000 0.509 215 Q N -0.247 119.450 119.800 -0.172 0.000 2.124 215 Q HA -0.086 4.253 4.340 -0.001 0.000 0.202 215 Q C 2.648 178.495 176.000 -0.256 0.000 0.977 215 Q CA 1.411 57.096 55.803 -0.196 0.000 0.850 215 Q CB 0.241 28.921 28.738 -0.097 0.000 0.901 215 Q HN 0.290 nan 8.270 nan 0.000 0.429 216 V N -0.040 119.722 119.914 -0.253 0.000 2.323 216 V HA -0.197 3.922 4.120 -0.001 0.000 0.244 216 V C 2.231 178.092 176.094 -0.389 0.000 1.041 216 V CA 1.191 63.323 62.300 -0.279 0.000 1.025 216 V CB -0.439 31.253 31.823 -0.218 0.000 0.656 216 V HN 0.161 nan 8.190 nan 0.000 0.451 217 V N 0.173 119.801 119.914 -0.476 0.000 2.282 217 V HA -0.338 3.781 4.120 -0.001 0.000 0.249 217 V C 2.494 178.254 176.094 -0.557 0.000 1.057 217 V CA 2.332 64.262 62.300 -0.617 0.000 1.032 217 V CB -0.716 30.574 31.823 -0.888 0.000 0.645 217 V HN 0.631 nan 8.190 nan 0.000 0.447 218 E N -0.433 119.427 120.200 -0.566 0.000 2.058 218 E HA -0.278 4.071 4.350 -0.001 0.000 0.194 218 E C 2.165 178.560 176.600 -0.341 0.000 0.997 218 E CA 1.599 57.736 56.400 -0.439 0.000 0.801 218 E CB -0.309 29.161 29.700 -0.384 0.000 0.746 218 E HN 0.458 nan 8.360 nan 0.000 0.450 219 L N 1.250 122.266 121.223 -0.344 0.000 2.012 219 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 219 L C 2.131 178.734 176.870 -0.445 0.000 1.073 219 L CA 1.652 56.280 54.840 -0.353 0.000 0.748 219 L CB -0.459 41.364 42.059 -0.392 0.000 0.891 219 L HN 0.106 nan 8.230 nan 0.000 0.431 220 L N -1.102 119.824 121.223 -0.495 0.000 2.083 220 L HA -0.234 4.105 4.340 -0.001 0.000 0.209 220 L C 2.644 179.316 176.870 -0.331 0.000 1.083 220 L CA 1.419 55.997 54.840 -0.436 0.000 0.752 220 L CB -0.685 41.156 42.059 -0.365 0.000 0.899 220 L HN 0.419 nan 8.230 nan 0.000 0.433 221 Q N 0.142 119.697 119.800 -0.408 0.000 2.046 221 Q HA -0.220 4.119 4.340 -0.001 0.000 0.200 221 Q C 2.081 177.897 176.000 -0.308 0.000 0.975 221 Q CA 1.563 57.040 55.803 -0.543 0.000 0.836 221 Q CB -0.139 28.012 28.738 -0.978 0.000 0.896 221 Q HN 0.517 nan 8.270 nan 0.000 0.428 222 E N 0.355 120.457 120.200 -0.163 0.000 2.219 222 E HA -0.189 4.160 4.350 -0.001 0.000 0.198 222 E C 1.479 178.085 176.600 0.010 0.000 0.998 222 E CA 0.735 57.137 56.400 0.004 0.000 0.818 222 E CB 0.113 29.808 29.700 -0.009 0.000 0.741 222 E HN 0.260 nan 8.360 nan 0.000 0.477 223 Q N -0.192 119.579 119.800 -0.048 0.000 2.247 223 Q HA 0.108 4.447 4.340 -0.001 0.000 0.204 223 Q C -0.216 175.812 176.000 0.046 0.000 0.872 223 Q CA 0.035 55.858 55.803 0.034 0.000 0.951 223 Q CB 0.455 29.232 28.738 0.065 0.000 1.099 223 Q HN 0.295 nan 8.270 nan 0.000 0.501 224 N N -0.582 118.121 118.700 0.004 0.000 2.828 224 N HA -0.188 4.551 4.740 -0.001 0.000 0.248 224 N C 0.656 176.170 175.510 0.007 0.000 1.044 224 N CA 0.716 53.778 53.050 0.021 0.000 0.851 224 N CB -0.823 37.704 38.487 0.066 0.000 1.136 224 N HN 0.194 nan 8.380 nan 0.000 0.572 225 I N -0.734 119.824 120.570 -0.020 0.000 2.406 225 I HA 0.018 4.187 4.170 -0.001 0.000 0.249 225 I C 0.865 176.952 176.117 -0.050 0.000 1.122 225 I CA 1.249 62.537 61.300 -0.019 0.000 1.431 225 I CB -0.432 37.560 38.000 -0.013 0.000 1.087 225 I HN -0.023 nan 8.210 nan 0.000 0.424 226 V N 2.308 122.158 119.914 -0.106 0.000 2.588 226 V HA 0.336 4.456 4.120 -0.001 0.000 0.304 226 V C -2.281 173.720 176.094 -0.155 0.000 1.042 226 V CA -1.578 60.658 62.300 -0.106 0.000 0.877 226 V CB 2.105 33.852 31.823 -0.127 0.000 0.996 226 V HN -0.007 nan 8.190 nan 0.000 0.425 227 P HA 0.110 nan 4.420 nan 0.000 0.268 227 P C -0.666 176.571 177.300 -0.105 0.000 1.208 227 P CA 0.146 63.227 63.100 -0.032 0.000 0.777 227 P CB 0.337 32.063 31.700 0.044 0.000 0.875 228 Y N 0.000 120.315 120.300 0.024 0.000 2.660 228 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 228 Y CA 0.000 58.115 58.100 0.024 0.000 1.940 228 Y CB 0.000 38.470 38.460 0.016 0.000 1.050 228 Y HN 0.000 nan 8.280 nan 0.000 0.758