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 2j89_1_A DATA FIRST_RESID 22 DATA SEQUENCE PTIPQGPDDD LPAPGQQFAQ FGAGCFWGVE LAFQRVPGVT KTEVGYTQGL DATA SEQUENCE LHNPTYEDVX TGTTNHNEVV RVQYDPKECS FDTLIDVLWA RHDPTTLNRQ DATA SEQUENCE GNDVGTQYRS GIYYYTPEQE KAAKESLERQ QKLLNRKIVT EILPAKKFYR DATA SEQUENCE AEEYHQQYLA KGGRFGFMQS AEKGCNDPIR CYG 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 22 P HA 0.000 nan 4.420 nan 0.000 0.216 22 P C 0.000 177.285 177.300 -0.025 0.000 1.155 22 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 22 P CB 0.000 31.686 31.700 -0.023 0.000 0.726 23 T N -0.944 113.590 114.554 -0.032 0.000 3.054 23 T HA 0.128 4.478 4.350 0.000 0.000 0.259 23 T C 1.645 176.322 174.700 -0.038 0.000 1.092 23 T CA 0.532 62.612 62.100 -0.033 0.000 1.121 23 T CB -0.270 68.578 68.868 -0.034 0.000 0.912 23 T HN 0.219 nan 8.240 nan 0.000 0.489 24 I N 2.944 123.474 120.570 -0.066 0.000 2.099 24 I HA -0.078 4.092 4.170 0.000 0.000 0.239 24 I C -0.404 175.729 176.117 0.027 0.000 1.066 24 I CA 1.633 62.876 61.300 -0.096 0.000 1.324 24 I CB -1.781 36.015 38.000 -0.339 0.000 1.037 24 I HN 0.294 nan 8.210 nan 0.000 0.401 25 P HA -0.133 nan 4.420 nan 0.000 0.226 25 P C 1.237 178.604 177.300 0.112 0.000 1.153 25 P CA 1.172 64.448 63.100 0.293 0.000 0.777 25 P CB -0.079 31.849 31.700 0.379 0.000 0.794 26 Q N -0.202 119.616 119.800 0.029 0.000 2.425 26 Q HA 0.159 4.499 4.340 0.000 0.000 0.204 26 Q C 1.348 177.328 176.000 -0.034 0.000 0.933 26 Q CA 0.192 55.985 55.803 -0.016 0.000 0.939 26 Q CB -0.133 28.588 28.738 -0.027 0.000 1.044 26 Q HN 0.197 nan 8.270 nan 0.000 0.513 27 G N 2.466 111.247 108.800 -0.032 0.000 2.616 27 G HA2 0.298 4.258 3.960 0.000 0.000 0.268 27 G HA3 0.298 4.258 3.960 0.000 0.000 0.268 27 G C -2.352 172.506 174.900 -0.070 0.000 1.213 27 G CA -0.771 44.300 45.100 -0.048 0.000 0.926 27 G HN 0.009 nan 8.290 nan 0.000 0.523 28 P HA 0.150 nan 4.420 nan 0.000 0.277 28 P C -0.925 176.320 177.300 -0.093 0.000 1.271 28 P CA -0.416 62.625 63.100 -0.099 0.000 0.795 28 P CB 1.048 32.705 31.700 -0.073 0.000 1.101 29 D N 0.277 120.611 120.400 -0.109 0.000 2.411 29 D HA 0.073 4.713 4.640 0.000 0.000 0.225 29 D C -0.006 176.321 176.300 0.045 0.000 1.156 29 D CA 0.061 54.030 54.000 -0.052 0.000 0.874 29 D CB -0.444 40.317 40.800 -0.066 0.000 1.034 29 D HN 0.025 nan 8.370 nan 0.000 0.502 30 D N 2.093 122.513 120.400 0.033 0.000 2.340 30 D HA 0.009 4.649 4.640 0.000 0.000 0.220 30 D C -0.282 176.079 176.300 0.102 0.000 1.039 30 D CA 0.062 54.099 54.000 0.060 0.000 0.866 30 D CB 0.145 40.962 40.800 0.027 0.000 0.913 30 D HN 0.428 nan 8.370 nan 0.000 0.523 31 D N 0.300 120.787 120.400 0.145 0.000 2.372 31 D HA 0.165 4.805 4.640 0.000 0.000 0.243 31 D C 0.072 176.561 176.300 0.315 0.000 1.121 31 D CA -0.077 54.052 54.000 0.215 0.000 0.898 31 D CB 1.018 41.955 40.800 0.229 0.000 1.202 31 D HN -0.080 nan 8.370 nan 0.000 0.428 32 L N 3.232 124.559 121.223 0.173 0.000 2.313 32 L HA 0.433 4.773 4.340 0.000 0.000 0.283 32 L C -1.896 174.851 176.870 -0.204 0.000 1.013 32 L CA -1.662 53.176 54.840 -0.003 0.000 0.816 32 L CB 0.802 42.841 42.059 -0.033 0.000 1.236 32 L HN 0.194 nan 8.230 nan 0.000 0.419 33 P HA 0.337 nan 4.420 nan 0.000 0.279 33 P C -0.576 176.477 177.300 -0.410 0.000 1.282 33 P CA -0.621 61.956 63.100 -0.872 0.000 0.788 33 P CB 0.715 31.570 31.700 -1.408 0.000 1.139 34 A N 0.629 123.257 122.820 -0.320 0.000 2.448 34 A HA 0.328 4.648 4.320 0.000 0.000 0.239 34 A C -2.031 175.434 177.584 -0.198 0.000 1.080 34 A CA -0.971 50.949 52.037 -0.196 0.000 0.779 34 A CB -1.782 17.132 19.000 -0.144 0.000 1.026 34 A HN 0.408 nan 8.150 nan 0.000 0.499 35 P HA 0.220 nan 4.420 nan 0.000 0.262 35 P C 0.988 178.206 177.300 -0.136 0.000 1.182 35 P CA 1.992 65.017 63.100 -0.126 0.000 0.761 35 P CB 0.475 32.122 31.700 -0.088 0.000 0.795 36 G N 1.026 109.739 108.800 -0.144 0.000 2.184 36 G HA2 -0.215 3.745 3.960 0.000 0.000 0.264 36 G HA3 -0.215 3.745 3.960 0.000 0.000 0.264 36 G C 0.192 174.971 174.900 -0.201 0.000 0.975 36 G CA -0.127 44.886 45.100 -0.144 0.000 0.642 36 G HN 0.516 nan 8.290 nan 0.000 0.536 37 Q N -0.514 119.130 119.800 -0.260 0.000 2.180 37 Q HA 0.759 5.099 4.340 0.000 0.000 0.241 37 Q C 0.001 175.707 176.000 -0.489 0.000 0.970 37 Q CA -0.425 55.161 55.803 -0.362 0.000 0.919 37 Q CB 1.504 30.035 28.738 -0.345 0.000 1.222 37 Q HN 0.529 nan 8.270 nan 0.000 0.482 38 Q N -0.149 119.249 119.800 -0.670 0.000 2.389 38 Q HA 0.541 4.882 4.340 0.000 0.000 0.277 38 Q C -1.733 173.922 176.000 -0.575 0.000 1.082 38 Q CA -0.316 55.071 55.803 -0.693 0.000 0.810 38 Q CB 1.521 29.754 28.738 -0.842 0.000 1.374 38 Q HN 0.535 nan 8.270 nan 0.000 0.422 39 F N 1.268 120.891 119.950 -0.544 0.000 2.377 39 F HA 0.843 5.370 4.527 -0.000 0.000 0.328 39 F C 0.212 175.696 175.800 -0.527 0.000 1.094 39 F CA -0.559 57.036 58.000 -0.676 0.000 1.093 39 F CB 1.760 39.958 39.000 -1.336 0.000 1.214 39 F HN 0.653 nan 8.300 nan 0.000 0.518 40 A N 2.757 125.558 122.820 -0.030 0.000 2.549 40 A HA 0.632 4.952 4.320 0.000 0.000 0.297 40 A C -1.508 175.957 177.584 -0.198 0.000 1.061 40 A CA -0.693 51.344 52.037 0.000 0.000 0.690 40 A CB 1.985 21.054 19.000 0.115 0.000 1.287 40 A HN 0.714 nan 8.150 nan 0.000 0.402 41 Q N 0.390 119.969 119.800 -0.368 0.000 2.323 41 Q HA 0.652 4.992 4.340 0.000 0.000 0.271 41 Q C -2.004 173.644 176.000 -0.588 0.000 1.048 41 Q CA -0.210 55.411 55.803 -0.302 0.000 0.792 41 Q CB 2.388 31.153 28.738 0.044 0.000 1.280 41 Q HN 0.602 nan 8.270 nan 0.000 0.441 42 F N -0.140 119.840 119.950 0.049 0.000 2.569 42 F HA 0.647 5.174 4.527 0.000 0.000 0.312 42 F C 0.429 176.310 175.800 0.136 0.000 1.109 42 F CA -0.830 57.181 58.000 0.019 0.000 0.919 42 F CB 2.265 41.220 39.000 -0.075 0.000 1.211 42 F HN 0.521 nan 8.300 nan 0.000 0.446 43 G N 0.514 109.501 108.800 0.311 0.000 2.478 43 G HA2 0.613 4.574 3.960 0.000 0.000 0.317 43 G HA3 0.613 4.574 3.960 0.000 0.000 0.317 43 G C -0.681 174.284 174.900 0.108 0.000 1.259 43 G CA -0.610 44.658 45.100 0.281 0.000 0.933 43 G HN 0.965 nan 8.290 nan 0.000 0.478 44 A N 1.546 124.403 122.820 0.060 0.000 2.579 44 A HA 0.741 5.061 4.320 0.000 0.000 0.254 44 A C 0.863 178.495 177.584 0.079 0.000 0.873 44 A CA 0.773 52.714 52.037 -0.160 0.000 1.106 44 A CB -0.244 18.439 19.000 -0.527 0.000 1.222 44 A HN 2.488 nan 8.150 nan 0.000 0.470 45 G N -0.927 107.982 108.800 0.181 0.000 2.428 45 G HA2 0.075 4.035 3.960 0.000 0.000 0.202 45 G HA3 0.075 4.035 3.960 0.000 0.000 0.202 45 G C 0.435 175.465 174.900 0.217 0.000 1.247 45 G CA -0.099 45.136 45.100 0.224 0.000 1.020 45 G HN 1.739 nan 8.290 nan 0.000 0.529 46 C N 1.817 121.198 119.300 0.135 0.000 2.419 46 C HA 0.314 4.774 4.460 0.000 0.000 0.398 46 C C 2.385 177.451 174.990 0.126 0.000 1.498 46 C CA 0.711 59.738 59.018 0.015 0.000 1.494 46 C CB -1.997 25.737 27.740 -0.011 0.000 2.485 46 C HN 1.339 nan 8.230 nan 0.000 0.608 47 F N 5.545 125.507 119.950 0.020 0.000 2.641 47 F HA 0.139 4.666 4.527 0.000 0.000 0.298 47 F C 1.316 177.266 175.800 0.250 0.000 1.146 47 F CA -0.499 57.566 58.000 0.108 0.000 1.464 47 F CB -1.531 37.515 39.000 0.076 0.000 1.101 47 F HN 0.669 nan 8.300 nan 0.000 0.585 48 W N 1.812 123.452 121.300 0.567 0.000 2.378 48 W HA 0.119 4.779 4.660 0.000 0.000 0.313 48 W C 2.630 179.293 176.519 0.239 0.000 1.197 48 W CA 1.281 58.853 57.345 0.378 0.000 1.304 48 W CB -1.549 28.182 29.460 0.453 0.000 1.148 48 W HN 0.192 nan 8.180 nan 0.000 0.494 49 G N 0.200 109.265 108.800 0.442 0.000 2.408 49 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 49 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 49 G C 1.562 176.561 174.900 0.166 0.000 1.150 49 G CA 1.421 46.661 45.100 0.233 0.000 0.776 49 G HN 0.105 nan 8.290 nan 0.000 0.542 50 V N 0.697 120.738 119.914 0.212 0.000 2.358 50 V HA -0.165 3.955 4.120 0.000 0.000 0.246 50 V C 2.537 178.790 176.094 0.264 0.000 1.047 50 V CA 2.183 64.596 62.300 0.189 0.000 1.035 50 V CB -0.384 31.599 31.823 0.268 0.000 0.658 50 V HN 0.578 nan 8.190 nan 0.000 0.452 51 E N 0.081 120.459 120.200 0.296 0.000 2.077 51 E HA -0.254 4.096 4.350 0.000 0.000 0.193 51 E C 2.182 178.902 176.600 0.200 0.000 0.989 51 E CA 1.321 57.886 56.400 0.274 0.000 0.800 51 E CB -0.132 29.689 29.700 0.202 0.000 0.746 51 E HN 0.433 nan 8.360 nan 0.000 0.452 52 L N 0.984 122.295 121.223 0.147 0.000 2.079 52 L HA -0.117 4.223 4.340 0.000 0.000 0.210 52 L C 2.264 179.143 176.870 0.016 0.000 1.081 52 L CA 2.153 57.042 54.840 0.081 0.000 0.752 52 L CB -0.790 41.312 42.059 0.072 0.000 0.896 52 L HN 0.199 nan 8.230 nan 0.000 0.433 53 A N -0.941 121.843 122.820 -0.060 0.000 1.883 53 A HA -0.232 4.088 4.320 0.000 0.000 0.217 53 A C 2.064 179.467 177.584 -0.301 0.000 1.186 53 A CA 2.147 54.039 52.037 -0.241 0.000 0.624 53 A CB -1.077 17.665 19.000 -0.429 0.000 0.822 53 A HN 0.464 nan 8.150 nan 0.000 0.444 54 F N -0.069 119.869 119.950 -0.020 0.000 2.367 54 F HA -0.044 4.484 4.527 0.000 0.000 0.298 54 F C 2.592 178.395 175.800 0.006 0.000 1.094 54 F CA 1.215 59.202 58.000 -0.021 0.000 1.409 54 F CB -0.431 38.571 39.000 0.003 0.000 1.064 54 F HN 0.288 nan 8.300 nan 0.000 0.528 55 Q N -0.039 119.859 119.800 0.163 0.000 2.226 55 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 55 Q C 1.883 177.923 176.000 0.066 0.000 0.975 55 Q CA 1.163 57.031 55.803 0.108 0.000 0.866 55 Q CB -0.176 28.610 28.738 0.080 0.000 0.915 55 Q HN 0.413 nan 8.270 nan 0.000 0.440 56 R N -0.104 120.416 120.500 0.033 0.000 2.299 56 R HA 0.082 4.422 4.340 0.000 0.000 0.197 56 R C 0.006 176.313 176.300 0.011 0.000 0.971 56 R CA -0.074 56.032 56.100 0.010 0.000 1.030 56 R CB 0.409 30.698 30.300 -0.019 0.000 0.932 56 R HN -0.035 nan 8.270 nan 0.000 0.477 57 V N 3.487 123.421 119.914 0.033 0.000 2.455 57 V HA 0.139 4.259 4.120 0.000 0.000 0.273 57 V C -2.124 174.003 176.094 0.055 0.000 1.045 57 V CA -1.947 60.377 62.300 0.038 0.000 0.976 57 V CB 1.049 32.916 31.823 0.073 0.000 0.993 57 V HN -0.064 nan 8.190 nan 0.000 0.475 58 P HA 0.295 nan 4.420 nan 0.000 0.267 58 P C 0.956 178.296 177.300 0.065 0.000 1.205 58 P CA 1.171 64.298 63.100 0.044 0.000 0.765 58 P CB 0.859 32.578 31.700 0.031 0.000 0.828 59 G N 1.418 110.262 108.800 0.073 0.000 2.254 59 G HA2 -0.203 3.757 3.960 0.000 0.000 0.225 59 G HA3 -0.203 3.757 3.960 0.000 0.000 0.225 59 G C 0.008 174.990 174.900 0.137 0.000 1.003 59 G CA -0.316 44.844 45.100 0.101 0.000 0.622 59 G HN 0.516 nan 8.290 nan 0.000 0.507 60 V N 2.798 122.792 119.914 0.133 0.000 2.455 60 V HA 0.463 4.583 4.120 0.000 0.000 0.273 60 V C 1.706 177.861 176.094 0.102 0.000 1.045 60 V CA 1.144 63.536 62.300 0.154 0.000 0.976 60 V CB 1.205 33.126 31.823 0.162 0.000 0.993 60 V HN 0.684 nan 8.190 nan 0.000 0.475 61 T N 1.387 115.992 114.554 0.084 0.000 3.014 61 T HA 0.252 4.602 4.350 0.000 0.000 0.250 61 T C 0.405 175.128 174.700 0.038 0.000 1.060 61 T CA -0.006 62.120 62.100 0.042 0.000 1.040 61 T CB 0.303 69.175 68.868 0.006 0.000 0.971 61 T HN 0.505 nan 8.240 nan 0.000 0.497 62 K N 1.114 121.548 120.400 0.056 0.000 2.557 62 K HA 0.475 4.795 4.320 0.000 0.000 0.261 62 K C -1.705 174.936 176.600 0.068 0.000 0.932 62 K CA -0.496 55.823 56.287 0.054 0.000 0.829 62 K CB 2.189 34.715 32.500 0.043 0.000 1.358 62 K HN 0.235 nan 8.250 nan 0.000 0.430 63 T N -0.152 114.437 114.554 0.059 0.000 2.900 63 T HA 0.656 5.006 4.350 0.000 0.000 0.303 63 T C -1.374 173.345 174.700 0.032 0.000 1.142 63 T CA -0.789 61.343 62.100 0.054 0.000 1.007 63 T CB 1.703 70.630 68.868 0.100 0.000 1.156 63 T HN 0.666 nan 8.240 nan 0.000 0.490 64 E N 0.166 120.370 120.200 0.008 0.000 2.380 64 E HA 0.554 4.904 4.350 0.000 0.000 0.281 64 E C -1.258 175.362 176.600 0.032 0.000 0.999 64 E CA -1.316 55.093 56.400 0.015 0.000 0.800 64 E CB 1.817 31.546 29.700 0.048 0.000 1.228 64 E HN 0.778 nan 8.360 nan 0.000 0.436 65 V N -0.658 119.209 119.914 -0.080 0.000 2.713 65 V HA 0.999 5.119 4.120 0.000 0.000 0.307 65 V C 0.284 176.219 176.094 -0.264 0.000 1.052 65 V CA 0.513 62.660 62.300 -0.255 0.000 0.967 65 V CB 0.991 32.220 31.823 -0.990 0.000 1.019 65 V HN 1.042 nan 8.190 nan 0.000 0.459 66 G N 1.574 110.221 108.800 -0.255 0.000 2.561 66 G HA2 0.589 4.549 3.960 0.000 0.000 0.310 66 G HA3 0.589 4.549 3.960 0.000 0.000 0.310 66 G C -2.297 172.192 174.900 -0.686 0.000 1.292 66 G CA -0.761 43.835 45.100 -0.839 0.000 0.811 66 G HN 0.763 nan 8.290 nan 0.000 0.482 67 Y N -0.641 119.462 120.300 -0.328 0.000 2.409 67 Y HA 0.831 5.381 4.550 -0.000 0.000 0.343 67 Y C 0.550 176.329 175.900 -0.201 0.000 0.973 67 Y CA -0.857 57.112 58.100 -0.218 0.000 1.064 67 Y CB 2.552 40.788 38.460 -0.374 0.000 1.207 67 Y HN 0.693 nan 8.280 nan 0.000 0.452 68 T N 1.584 116.228 114.554 0.149 0.000 2.786 68 T HA 0.333 4.683 4.350 0.000 0.000 0.316 68 T C -0.827 173.975 174.700 0.170 0.000 1.503 68 T CA -0.387 61.831 62.100 0.196 0.000 1.019 68 T CB 1.081 69.974 68.868 0.041 0.000 1.415 68 T HN 0.675 nan 8.240 nan 0.000 0.496 69 Q N -1.320 118.515 119.800 0.058 0.000 2.360 69 Q HA -0.129 4.211 4.340 0.000 0.000 0.192 69 Q C 0.548 176.473 176.000 -0.126 0.000 0.615 69 Q CA 1.515 57.255 55.803 -0.105 0.000 1.355 69 Q CB -2.004 26.578 28.738 -0.259 0.000 1.324 69 Q HN 1.022 nan 8.270 nan 0.000 0.885 70 G N 0.364 109.003 108.800 -0.270 0.000 2.510 70 G HA2 0.472 4.433 3.960 0.000 0.000 0.280 70 G HA3 0.472 4.433 3.960 0.000 0.000 0.280 70 G C 0.869 175.406 174.900 -0.605 0.000 1.386 70 G CA 0.081 44.654 45.100 -0.878 0.000 1.047 70 G HN 0.132 nan 8.290 nan 0.000 0.527 71 L N -2.167 118.738 121.223 -0.529 0.000 2.766 71 L HA 0.513 4.853 4.340 0.000 0.000 0.242 71 L C 0.279 177.074 176.870 -0.124 0.000 1.136 71 L CA -0.235 54.470 54.840 -0.225 0.000 0.933 71 L CB -0.295 41.671 42.059 -0.155 0.000 1.241 71 L HN 0.233 nan 8.230 nan 0.000 0.522 72 L N 0.830 121.979 121.223 -0.124 0.000 2.272 72 L HA 0.437 4.777 4.340 0.000 0.000 0.289 72 L C -0.041 176.866 176.870 0.061 0.000 1.032 72 L CA -0.341 54.504 54.840 0.009 0.000 0.810 72 L CB 0.546 42.591 42.059 -0.022 0.000 1.205 72 L HN 0.237 nan 8.230 nan 0.000 0.422 73 H N 5.501 124.513 119.070 -0.096 0.000 2.732 73 H HA 0.095 4.651 4.556 0.000 0.000 0.351 73 H C -0.080 175.036 175.328 -0.354 0.000 1.090 73 H CA -0.150 55.794 56.048 -0.172 0.000 1.431 73 H CB 0.651 30.413 29.762 0.001 0.000 1.447 73 H HN 0.764 nan 8.280 nan 0.000 0.582 74 N N 3.110 121.235 118.700 -0.959 0.000 2.688 74 N HA -0.135 4.605 4.740 0.000 0.000 0.258 74 N C -2.538 172.679 175.510 -0.488 0.000 1.016 74 N CA 0.484 53.109 53.050 -0.708 0.000 0.747 74 N CB -0.794 37.352 38.487 -0.569 0.000 0.895 74 N HN 0.589 nan 8.380 nan 0.000 0.543 75 P HA 0.153 nan 4.420 nan 0.000 0.277 75 P C 0.262 177.394 177.300 -0.280 0.000 1.240 75 P CA -0.091 62.775 63.100 -0.390 0.000 0.798 75 P CB 0.971 32.380 31.700 -0.486 0.000 0.979 76 T N -1.203 113.219 114.554 -0.219 0.000 2.948 76 T HA 0.173 4.523 4.350 0.000 0.000 0.285 76 T C 0.949 175.554 174.700 -0.158 0.000 1.019 76 T CA -0.435 61.617 62.100 -0.079 0.000 1.013 76 T CB 0.514 69.379 68.868 -0.006 0.000 1.117 76 T HN 0.318 nan 8.240 nan 0.000 0.533 77 Y N 1.202 121.460 120.300 -0.070 0.000 2.207 77 Y HA -0.067 4.483 4.550 0.000 0.000 0.287 77 Y C 2.206 178.054 175.900 -0.087 0.000 1.156 77 Y CA 1.942 60.016 58.100 -0.044 0.000 1.182 77 Y CB -0.618 38.056 38.460 0.356 0.000 0.979 77 Y HN 0.800 nan 8.280 nan 0.000 0.521 78 E N 0.240 120.421 120.200 -0.031 0.000 2.110 78 E HA -0.188 4.162 4.350 0.000 0.000 0.193 78 E C 1.901 178.381 176.600 -0.199 0.000 0.988 78 E CA 1.564 57.884 56.400 -0.134 0.000 0.804 78 E CB -0.317 29.365 29.700 -0.031 0.000 0.745 78 E HN 0.507 nan 8.360 nan 0.000 0.458 79 D N 0.213 120.497 120.400 -0.192 0.000 2.084 79 D HA -0.083 4.557 4.640 0.000 0.000 0.194 79 D C 0.932 177.080 176.300 -0.254 0.000 0.990 79 D CA 0.620 54.500 54.000 -0.199 0.000 0.826 79 D CB -0.316 40.367 40.800 -0.194 0.000 0.971 79 D HN -0.002 nan 8.370 nan 0.000 0.453 83 G N 1.496 110.203 108.800 -0.155 0.000 2.155 83 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 83 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 83 G C 0.817 175.652 174.900 -0.108 0.000 0.983 83 G CA 1.197 46.217 45.100 -0.134 0.000 0.676 83 G HN 1.709 nan 8.290 nan 0.000 0.528 84 T N -2.982 111.507 114.554 -0.109 0.000 3.069 84 T HA 0.286 4.636 4.350 0.000 0.000 0.252 84 T C 2.091 176.726 174.700 -0.108 0.000 1.053 84 T CA 1.541 63.584 62.100 -0.094 0.000 0.964 84 T CB 0.232 69.052 68.868 -0.081 0.000 1.005 84 T HN 0.918 nan 8.240 nan 0.000 0.532 85 T N -0.791 113.687 114.554 -0.126 0.000 3.051 85 T HA 0.124 4.474 4.350 0.000 0.000 0.255 85 T C 1.227 175.784 174.700 -0.237 0.000 1.085 85 T CA 0.650 62.654 62.100 -0.159 0.000 1.109 85 T CB -0.589 68.228 68.868 -0.084 0.000 0.921 85 T HN 0.392 nan 8.240 nan 0.000 0.488 86 N N 0.363 118.962 118.700 -0.167 0.000 2.909 86 N HA -0.193 4.547 4.740 0.000 0.000 0.242 86 N C -0.556 174.866 175.510 -0.145 0.000 0.975 86 N CA 0.756 53.717 53.050 -0.148 0.000 0.921 86 N CB -2.074 36.324 38.487 -0.149 0.000 1.112 86 N HN 0.660 nan 8.380 nan 0.000 0.581 87 H N 0.353 119.363 119.070 -0.099 0.000 2.690 87 H HA 0.298 4.854 4.556 0.000 0.000 0.365 87 H C 0.438 175.725 175.328 -0.068 0.000 1.142 87 H CA 0.285 56.291 56.048 -0.069 0.000 1.417 87 H CB 0.686 30.408 29.762 -0.066 0.000 1.446 87 H HN 0.306 nan 8.280 nan 0.000 0.599 88 N N 1.074 119.853 118.700 0.131 0.000 2.361 88 N HA 0.058 4.798 4.740 0.000 0.000 0.302 88 N C -0.979 174.607 175.510 0.127 0.000 1.074 88 N CA -0.523 52.573 53.050 0.075 0.000 0.850 88 N CB 1.186 39.734 38.487 0.102 0.000 1.228 88 N HN 0.468 nan 8.380 nan 0.000 0.491 89 E N 1.156 121.387 120.200 0.052 0.000 2.217 89 E HA 0.272 4.622 4.350 0.000 0.000 0.279 89 E C -0.397 176.366 176.600 0.272 0.000 1.068 89 E CA -0.375 56.075 56.400 0.083 0.000 0.882 89 E CB 0.712 30.175 29.700 -0.396 0.000 1.039 89 E HN 0.435 nan 8.360 nan 0.000 0.418 90 V N 0.148 120.300 119.914 0.397 0.000 3.102 90 V HA 0.610 4.730 4.120 0.000 0.000 0.312 90 V C -0.521 175.800 176.094 0.379 0.000 1.135 90 V CA -0.987 61.543 62.300 0.384 0.000 1.022 90 V CB 2.038 34.068 31.823 0.345 0.000 1.056 90 V HN 0.253 nan 8.190 nan 0.000 0.436 91 V N 2.337 122.418 119.914 0.277 0.000 2.417 91 V HA 0.577 4.697 4.120 0.000 0.000 0.291 91 V C 0.135 176.207 176.094 -0.037 0.000 1.024 91 V CA -0.497 61.896 62.300 0.155 0.000 0.861 91 V CB 1.353 33.302 31.823 0.210 0.000 0.985 91 V HN 1.001 nan 8.190 nan 0.000 0.436 92 R N 3.823 124.169 120.500 -0.256 0.000 2.255 92 R HA 0.678 5.018 4.340 0.000 0.000 0.326 92 R C -1.327 174.820 176.300 -0.255 0.000 0.986 92 R CA -0.303 55.489 56.100 -0.512 0.000 0.847 92 R CB 1.424 30.951 30.300 -1.289 0.000 1.111 92 R HN 0.563 nan 8.270 nan 0.000 0.452 93 V N 4.510 124.339 119.914 -0.143 0.000 2.547 93 V HA 0.303 4.423 4.120 0.000 0.000 0.299 93 V C -0.230 175.978 176.094 0.190 0.000 1.040 93 V CA -0.719 61.583 62.300 0.004 0.000 0.913 93 V CB 1.794 33.571 31.823 -0.077 0.000 0.992 93 V HN 0.770 nan 8.190 nan 0.000 0.449 94 Q N 3.200 123.106 119.800 0.177 0.000 2.322 94 Q HA 0.579 4.919 4.340 0.000 0.000 0.265 94 Q C -1.639 174.452 176.000 0.152 0.000 0.985 94 Q CA -0.573 55.286 55.803 0.095 0.000 0.849 94 Q CB 2.302 31.022 28.738 -0.028 0.000 1.274 94 Q HN 0.814 nan 8.270 nan 0.000 0.449 95 Y N -1.104 119.169 120.300 -0.045 0.000 2.553 95 Y HA 0.476 5.026 4.550 0.000 0.000 0.347 95 Y C -1.065 174.817 175.900 -0.030 0.000 1.019 95 Y CA -1.689 56.407 58.100 -0.007 0.000 1.032 95 Y CB 1.213 39.703 38.460 0.050 0.000 1.284 95 Y HN 0.357 nan 8.280 nan 0.000 0.466 96 D N 3.499 123.918 120.400 0.032 0.000 2.380 96 D HA 0.323 4.963 4.640 0.000 0.000 0.230 96 D C -2.040 174.281 176.300 0.035 0.000 1.154 96 D CA -2.407 51.559 54.000 -0.057 0.000 0.859 96 D CB 1.728 42.523 40.800 -0.009 0.000 1.045 96 D HN 0.391 nan 8.370 nan 0.000 0.495 97 P HA -0.114 nan 4.420 nan 0.000 0.222 97 P C 0.760 178.110 177.300 0.083 0.000 1.142 97 P CA 1.115 64.261 63.100 0.076 0.000 0.788 97 P CB 0.336 32.013 31.700 -0.038 0.000 0.767 98 K N -0.761 119.661 120.400 0.035 0.000 2.305 98 K HA -0.012 4.308 4.320 0.000 0.000 0.199 98 K C 1.597 178.226 176.600 0.049 0.000 1.047 98 K CA 0.893 57.200 56.287 0.033 0.000 0.976 98 K CB 0.071 32.575 32.500 0.007 0.000 0.765 98 K HN 0.265 nan 8.250 nan 0.000 0.474 99 E N -0.843 119.397 120.200 0.067 0.000 2.399 99 E HA 0.060 4.410 4.350 0.000 0.000 0.205 99 E C -0.314 176.343 176.600 0.094 0.000 0.906 99 E CA -0.055 56.387 56.400 0.069 0.000 0.998 99 E CB 1.085 30.818 29.700 0.056 0.000 1.002 99 E HN 0.051 nan 8.360 nan 0.000 0.501 100 C N 1.765 121.156 119.300 0.151 0.000 2.481 100 C HA 0.468 4.928 4.460 0.000 0.000 0.324 100 C C -0.050 175.070 174.990 0.218 0.000 1.170 100 C CA -0.710 58.404 59.018 0.160 0.000 1.361 100 C CB 0.282 28.123 27.740 0.169 0.000 1.977 100 C HN 0.353 nan 8.230 nan 0.000 0.459 101 S N 4.313 120.094 115.700 0.134 0.000 2.632 101 S HA 0.426 4.896 4.470 0.000 0.000 0.271 101 S C 0.623 175.281 174.600 0.096 0.000 1.260 101 S CA -0.383 57.916 58.200 0.166 0.000 1.010 101 S CB 0.670 63.943 63.200 0.122 0.000 0.965 101 S HN 0.893 nan 8.310 nan 0.000 0.534 102 F N 1.445 121.399 119.950 0.006 0.000 2.171 102 F HA -0.079 4.448 4.527 0.000 0.000 0.300 102 F C 1.881 177.664 175.800 -0.027 0.000 1.090 102 F CA 1.703 59.646 58.000 -0.095 0.000 1.293 102 F CB -0.501 38.531 39.000 0.052 0.000 1.013 102 F HN 0.710 nan 8.300 nan 0.000 0.486 103 D N -0.541 119.868 120.400 0.016 0.000 2.144 103 D HA -0.162 4.478 4.640 0.000 0.000 0.199 103 D C 2.151 178.376 176.300 -0.124 0.000 0.984 103 D CA 1.906 55.870 54.000 -0.059 0.000 0.834 103 D CB -0.205 40.625 40.800 0.051 0.000 0.955 103 D HN 0.287 nan 8.370 nan 0.000 0.465 104 T N 1.229 115.731 114.554 -0.088 0.000 2.788 104 T HA -0.079 4.271 4.350 0.000 0.000 0.268 104 T C 2.209 176.810 174.700 -0.165 0.000 1.044 104 T CA 0.481 62.528 62.100 -0.088 0.000 1.139 104 T CB -0.107 68.737 68.868 -0.039 0.000 0.867 104 T HN 0.144 nan 8.240 nan 0.000 0.454 105 L N 0.268 121.348 121.223 -0.239 0.000 2.093 105 L HA 0.001 4.341 4.340 0.000 0.000 0.208 105 L C 2.397 178.960 176.870 -0.511 0.000 1.085 105 L CA 1.117 55.800 54.840 -0.261 0.000 0.755 105 L CB -0.564 41.314 42.059 -0.301 0.000 0.904 105 L HN 0.284 nan 8.230 nan 0.000 0.435 106 I N -0.229 119.979 120.570 -0.603 0.000 2.315 106 I HA -0.264 3.906 4.170 0.000 0.000 0.248 106 I C 2.028 177.754 176.117 -0.653 0.000 1.117 106 I CA 1.053 61.927 61.300 -0.710 0.000 1.404 106 I CB -0.451 37.239 38.000 -0.516 0.000 1.071 106 I HN 0.267 nan 8.210 nan 0.000 0.419 107 D N 0.767 120.984 120.400 -0.304 0.000 2.144 107 D HA -0.127 4.513 4.640 0.000 0.000 0.199 107 D C 2.381 178.581 176.300 -0.167 0.000 0.984 107 D CA 1.096 55.039 54.000 -0.096 0.000 0.834 107 D CB -0.241 40.546 40.800 -0.021 0.000 0.955 107 D HN 0.157 nan 8.370 nan 0.000 0.465 108 V N 1.170 120.911 119.914 -0.287 0.000 2.407 108 V HA -0.212 3.908 4.120 0.000 0.000 0.248 108 V C 2.480 178.316 176.094 -0.431 0.000 1.055 108 V CA 0.994 63.069 62.300 -0.375 0.000 1.049 108 V CB -0.435 31.057 31.823 -0.552 0.000 0.662 108 V HN 0.129 nan 8.190 nan 0.000 0.455 109 L N -0.442 120.465 121.223 -0.528 0.000 2.017 109 L HA -0.140 4.200 4.340 0.000 0.000 0.208 109 L C 2.186 179.007 176.870 -0.082 0.000 1.073 109 L CA 2.092 56.648 54.840 -0.473 0.000 0.745 109 L CB -0.612 40.976 42.059 -0.784 0.000 0.894 109 L HN 0.409 nan 8.230 nan 0.000 0.432 110 W N -0.789 120.514 121.300 0.006 0.000 2.374 110 W HA -0.115 4.545 4.660 0.000 0.000 0.288 110 W C 2.388 178.909 176.519 0.003 0.000 1.218 110 W CA 0.375 57.738 57.345 0.030 0.000 1.245 110 W CB -0.356 29.092 29.460 -0.020 0.000 1.126 110 W HN 0.290 nan 8.180 nan 0.000 0.545 111 A N 0.344 123.263 122.820 0.164 0.000 2.123 111 A HA -0.058 4.263 4.320 0.000 0.000 0.214 111 A C 1.834 179.439 177.584 0.034 0.000 1.152 111 A CA 1.243 53.319 52.037 0.066 0.000 0.728 111 A CB -0.453 18.546 19.000 -0.002 0.000 0.814 111 A HN 0.200 nan 8.150 nan 0.000 0.464 112 R N 0.072 120.590 120.500 0.030 0.000 2.210 112 R HA 0.080 4.420 4.340 0.000 0.000 0.203 112 R C 0.508 176.899 176.300 0.153 0.000 1.010 112 R CA 1.358 57.465 56.100 0.012 0.000 1.008 112 R CB -0.279 29.942 30.300 -0.131 0.000 0.923 112 R HN 0.821 nan 8.270 nan 0.000 0.469 113 H N -3.804 115.282 119.070 0.027 0.000 2.942 113 H HA 0.419 4.975 4.556 0.000 0.000 0.316 113 H C -1.543 173.840 175.328 0.091 0.000 1.323 113 H CA -1.213 54.869 56.048 0.057 0.000 1.144 113 H CB 0.938 30.746 29.762 0.076 0.000 1.866 113 H HN -0.113 nan 8.280 nan 0.000 0.545 114 D N 1.609 121.912 120.400 -0.161 0.000 2.396 114 D HA 0.165 4.805 4.640 0.000 0.000 0.225 114 D C -1.805 174.266 176.300 -0.382 0.000 1.121 114 D CA -2.764 51.108 54.000 -0.213 0.000 0.853 114 D CB 1.443 42.204 40.800 -0.065 0.000 1.043 114 D HN 0.438 nan 8.370 nan 0.000 0.500 115 P HA 0.029 nan 4.420 nan 0.000 0.255 115 P C 0.645 177.926 177.300 -0.031 0.000 1.301 115 P CA 0.297 63.269 63.100 -0.214 0.000 0.817 115 P CB -0.046 31.675 31.700 0.035 0.000 1.259 116 T N -4.321 110.202 114.554 -0.051 0.000 3.054 116 T HA 0.085 4.435 4.350 0.000 0.000 0.255 116 T C 0.662 175.369 174.700 0.012 0.000 1.035 116 T CA -0.035 62.055 62.100 -0.017 0.000 0.941 116 T CB -0.807 68.037 68.868 -0.040 0.000 1.026 116 T HN 0.118 nan 8.240 nan 0.000 0.533 117 T N 1.603 116.173 114.554 0.027 0.000 2.744 117 T HA 0.644 4.994 4.350 0.000 0.000 0.291 117 T C -0.369 174.377 174.700 0.076 0.000 0.957 117 T CA -0.914 61.214 62.100 0.046 0.000 1.002 117 T CB 1.290 70.185 68.868 0.045 0.000 0.919 117 T HN 0.163 nan 8.240 nan 0.000 0.468 118 L N 4.418 125.682 121.223 0.068 0.000 2.360 118 L HA 0.346 4.686 4.340 0.000 0.000 0.276 118 L C 0.325 177.248 176.870 0.088 0.000 1.121 118 L CA 0.615 55.503 54.840 0.080 0.000 0.845 118 L CB -0.438 41.658 42.059 0.062 0.000 1.143 118 L HN 0.823 nan 8.230 nan 0.000 0.452 119 N N 3.310 122.076 118.700 0.110 0.000 2.727 119 N HA -0.250 4.490 4.740 0.000 0.000 0.249 119 N C -0.782 174.817 175.510 0.149 0.000 1.048 119 N CA 1.326 54.449 53.050 0.121 0.000 0.714 119 N CB -0.963 37.575 38.487 0.085 0.000 0.959 119 N HN 0.855 nan 8.380 nan 0.000 0.544 120 R N -2.567 118.027 120.500 0.157 0.000 2.739 120 R HA 0.561 4.901 4.340 0.000 0.000 0.266 120 R C -1.721 174.648 176.300 0.116 0.000 1.044 120 R CA -1.029 55.152 56.100 0.134 0.000 0.885 120 R CB 1.145 31.492 30.300 0.079 0.000 1.260 120 R HN -0.083 nan 8.270 nan 0.000 0.477 121 Q N 1.111 120.944 119.800 0.055 0.000 2.275 121 Q HA 0.493 4.833 4.340 0.000 0.000 0.258 121 Q C 0.173 176.169 176.000 -0.007 0.000 0.960 121 Q CA 0.842 56.681 55.803 0.060 0.000 0.801 121 Q CB 1.875 30.683 28.738 0.116 0.000 1.302 121 Q HN 1.151 nan 8.270 nan 0.000 0.433 122 G N 3.764 112.572 108.800 0.013 0.000 2.556 122 G HA2 -0.392 3.568 3.960 0.000 0.000 0.283 122 G HA3 -0.392 3.568 3.960 0.000 0.000 0.283 122 G C 0.343 175.243 174.900 -0.000 0.000 1.177 122 G CA 0.355 45.459 45.100 0.007 0.000 0.978 122 G HN 0.697 nan 8.290 nan 0.000 0.554 123 N N 1.557 120.264 118.700 0.011 0.000 2.268 123 N HA 0.214 4.954 4.740 0.000 0.000 0.204 123 N C -0.808 174.660 175.510 -0.070 0.000 1.124 123 N CA -0.060 52.992 53.050 0.003 0.000 0.838 123 N CB 0.343 38.860 38.487 0.050 0.000 0.994 123 N HN 0.342 nan 8.380 nan 0.000 0.489 124 D N 1.472 121.757 120.400 -0.192 0.000 2.380 124 D HA 0.134 4.775 4.640 0.000 0.000 0.230 124 D C -0.494 175.593 176.300 -0.354 0.000 1.154 124 D CA 0.058 53.733 54.000 -0.541 0.000 0.859 124 D CB 1.774 41.879 40.800 -1.159 0.000 1.045 124 D HN -0.154 nan 8.370 nan 0.000 0.495 125 V N 1.630 121.497 119.914 -0.078 0.000 2.398 125 V HA 0.858 4.978 4.120 0.000 0.000 0.286 125 V C 0.737 177.003 176.094 0.287 0.000 1.026 125 V CA -0.429 61.938 62.300 0.112 0.000 0.868 125 V CB 1.418 33.277 31.823 0.059 0.000 0.982 125 V HN 0.736 nan 8.190 nan 0.000 0.443 126 G N 2.538 111.519 108.800 0.302 0.000 2.352 126 G HA2 0.267 4.227 3.960 0.000 0.000 0.305 126 G HA3 0.267 4.227 3.960 0.000 0.000 0.305 126 G C 0.306 175.251 174.900 0.076 0.000 1.537 126 G CA 0.050 45.246 45.100 0.161 0.000 0.959 126 G HN 0.840 nan 8.290 nan 0.000 0.668 127 T N -1.698 112.847 114.554 -0.016 0.000 2.977 127 T HA -0.151 4.199 4.350 0.000 0.000 0.271 127 T C 1.871 176.520 174.700 -0.085 0.000 1.105 127 T CA 2.040 64.128 62.100 -0.021 0.000 1.116 127 T CB -0.077 68.772 68.868 -0.030 0.000 0.878 127 T HN 0.861 nan 8.240 nan 0.000 0.509 128 Q N 0.075 119.710 119.800 -0.275 0.000 2.415 128 Q HA -0.018 4.322 4.340 0.000 0.000 0.206 128 Q C 0.056 175.754 176.000 -0.504 0.000 0.946 128 Q CA 0.544 56.102 55.803 -0.408 0.000 0.951 128 Q CB -0.368 28.026 28.738 -0.573 0.000 1.026 128 Q HN 0.712 nan 8.270 nan 0.000 0.510 129 Y N 1.199 121.503 120.300 0.007 0.000 2.682 129 Y HA 0.287 4.837 4.550 0.000 0.000 0.251 129 Y C 0.334 176.283 175.900 0.081 0.000 1.172 129 Y CA -1.000 57.112 58.100 0.021 0.000 1.186 129 Y CB 0.406 38.870 38.460 0.007 0.000 1.216 129 Y HN 0.132 nan 8.280 nan 0.000 0.540 130 R N -0.228 120.387 120.500 0.191 0.000 2.641 130 R HA 0.381 4.721 4.340 0.000 0.000 0.269 130 R C 0.313 176.751 176.300 0.230 0.000 1.074 130 R CA -0.316 55.904 56.100 0.199 0.000 1.133 130 R CB 0.770 31.168 30.300 0.163 0.000 1.029 130 R HN 0.068 nan 8.270 nan 0.000 0.488 131 S N 0.349 116.198 115.700 0.250 0.000 2.523 131 S HA 0.528 4.998 4.470 0.000 0.000 0.275 131 S C -0.287 174.428 174.600 0.193 0.000 1.281 131 S CA 0.193 58.563 58.200 0.284 0.000 1.050 131 S CB 0.533 64.005 63.200 0.453 0.000 0.937 131 S HN 0.827 nan 8.310 nan 0.000 0.492 132 G N 3.466 112.317 108.800 0.085 0.000 2.667 132 G HA2 0.555 4.515 3.960 0.000 0.000 0.294 132 G HA3 0.555 4.515 3.960 0.000 0.000 0.294 132 G C -1.696 172.927 174.900 -0.463 0.000 1.467 132 G CA -0.709 44.260 45.100 -0.218 0.000 0.852 132 G HN 0.718 nan 8.290 nan 0.000 0.521 133 I N 1.098 121.310 120.570 -0.596 0.000 2.439 133 I HA 0.303 4.473 4.170 0.000 0.000 0.285 133 I C -1.248 174.510 176.117 -0.598 0.000 1.021 133 I CA -0.780 60.287 61.300 -0.388 0.000 1.091 133 I CB 1.846 39.856 38.000 0.017 0.000 1.242 133 I HN 0.377 nan 8.210 nan 0.000 0.439 134 Y N 6.458 126.716 120.300 -0.070 0.000 2.417 134 Y HA 0.325 4.875 4.550 0.000 0.000 0.336 134 Y C 0.007 175.799 175.900 -0.179 0.000 0.961 134 Y CA -1.147 56.847 58.100 -0.177 0.000 1.215 134 Y CB 0.282 38.616 38.460 -0.210 0.000 1.120 134 Y HN 0.401 nan 8.280 nan 0.000 0.499 135 Y N -0.674 119.618 120.300 -0.013 0.000 2.304 135 Y HA 0.323 4.873 4.550 0.000 0.000 0.327 135 Y C -0.332 175.504 175.900 -0.108 0.000 1.209 135 Y CA -1.346 56.736 58.100 -0.030 0.000 1.299 135 Y CB 0.416 38.856 38.460 -0.032 0.000 1.249 135 Y HN 0.570 nan 8.280 nan 0.000 0.519 136 Y N 0.800 121.153 120.300 0.088 0.000 2.481 136 Y HA 0.188 4.738 4.550 0.000 0.000 0.258 136 Y C 0.666 176.617 175.900 0.086 0.000 1.103 136 Y CA 0.500 58.632 58.100 0.053 0.000 1.287 136 Y CB 0.590 39.066 38.460 0.027 0.000 1.108 136 Y HN 0.842 nan 8.280 nan 0.000 0.529 137 T N -5.123 109.570 114.554 0.230 0.000 2.868 137 T HA 0.325 4.675 4.350 0.000 0.000 0.306 137 T C -2.556 172.147 174.700 0.006 0.000 1.224 137 T CA -2.155 60.008 62.100 0.104 0.000 1.012 137 T CB 2.198 71.078 68.868 0.020 0.000 1.221 137 T HN -0.405 nan 8.240 nan 0.000 0.499 138 P HA 0.008 nan 4.420 nan 0.000 0.220 138 P C 1.299 178.509 177.300 -0.149 0.000 1.148 138 P CA 0.748 63.762 63.100 -0.143 0.000 0.803 138 P CB 0.213 31.873 31.700 -0.067 0.000 0.782 139 E N -0.040 120.103 120.200 -0.094 0.000 2.072 139 E HA -0.225 4.125 4.350 0.000 0.000 0.191 139 E C 1.929 178.465 176.600 -0.107 0.000 0.985 139 E CA 1.046 57.404 56.400 -0.071 0.000 0.801 139 E CB -0.198 29.476 29.700 -0.044 0.000 0.750 139 E HN 0.268 nan 8.360 nan 0.000 0.452 140 Q N 0.154 119.818 119.800 -0.227 0.000 2.083 140 Q HA -0.188 4.152 4.340 0.000 0.000 0.198 140 Q C 2.156 178.090 176.000 -0.110 0.000 0.969 140 Q CA 1.412 56.961 55.803 -0.423 0.000 0.838 140 Q CB -0.062 28.228 28.738 -0.747 0.000 0.900 140 Q HN 0.378 nan 8.270 nan 0.000 0.436 141 E N 1.482 121.492 120.200 -0.316 0.000 2.058 141 E HA -0.259 4.091 4.350 0.000 0.000 0.194 141 E C 1.994 178.497 176.600 -0.162 0.000 0.997 141 E CA 1.292 57.389 56.400 -0.504 0.000 0.801 141 E CB 0.029 29.009 29.700 -1.200 0.000 0.746 141 E HN 0.119 nan 8.360 nan 0.000 0.450 142 K N 0.054 120.383 120.400 -0.119 0.000 2.057 142 K HA -0.150 4.170 4.320 0.000 0.000 0.207 142 K C 2.103 178.746 176.600 0.071 0.000 1.049 142 K CA 1.211 57.485 56.287 -0.021 0.000 0.931 142 K CB -0.239 32.250 32.500 -0.020 0.000 0.714 142 K HN 0.194 nan 8.250 nan 0.000 0.440 143 A N 1.138 124.036 122.820 0.130 0.000 1.883 143 A HA -0.132 4.188 4.320 0.000 0.000 0.217 143 A C 2.350 180.093 177.584 0.264 0.000 1.186 143 A CA 1.985 54.160 52.037 0.231 0.000 0.624 143 A CB -0.894 18.342 19.000 0.393 0.000 0.822 143 A HN 0.505 nan 8.150 nan 0.000 0.444 144 A N -0.191 122.825 122.820 0.327 0.000 1.877 144 A HA -0.184 4.136 4.320 0.000 0.000 0.216 144 A C 2.127 179.866 177.584 0.258 0.000 1.186 144 A CA 1.878 54.099 52.037 0.306 0.000 0.620 144 A CB -0.466 18.735 19.000 0.336 0.000 0.822 144 A HN 0.554 nan 8.150 nan 0.000 0.443 145 K N -0.393 120.114 120.400 0.178 0.000 2.057 145 K HA -0.142 4.178 4.320 0.000 0.000 0.207 145 K C 1.966 178.645 176.600 0.131 0.000 1.049 145 K CA 1.564 57.936 56.287 0.142 0.000 0.931 145 K CB -0.181 32.368 32.500 0.080 0.000 0.714 145 K HN 0.617 nan 8.250 nan 0.000 0.440 146 E N 0.351 120.625 120.200 0.123 0.000 2.107 146 E HA -0.128 4.222 4.350 0.000 0.000 0.191 146 E C 2.094 178.769 176.600 0.126 0.000 0.982 146 E CA 0.804 57.265 56.400 0.102 0.000 0.809 146 E CB 0.018 29.771 29.700 0.089 0.000 0.756 146 E HN 0.126 nan 8.360 nan 0.000 0.459 147 S N 0.942 116.762 115.700 0.200 0.000 2.383 147 S HA -0.092 4.378 4.470 0.000 0.000 0.227 147 S C 1.987 176.746 174.600 0.265 0.000 1.026 147 S CA 0.531 58.899 58.200 0.281 0.000 0.981 147 S CB -0.102 63.339 63.200 0.401 0.000 0.818 147 S HN 0.267 nan 8.310 nan 0.000 0.472 148 L N 1.129 122.530 121.223 0.298 0.000 2.083 148 L HA -0.093 4.247 4.340 0.000 0.000 0.209 148 L C 2.350 179.163 176.870 -0.096 0.000 1.083 148 L CA 1.780 56.670 54.840 0.082 0.000 0.752 148 L CB -0.430 41.759 42.059 0.217 0.000 0.899 148 L HN 0.384 nan 8.230 nan 0.000 0.433 149 E N -0.377 119.819 120.200 -0.008 0.000 2.077 149 E HA -0.243 4.107 4.350 0.000 0.000 0.193 149 E C 2.269 178.827 176.600 -0.070 0.000 0.989 149 E CA 1.234 57.613 56.400 -0.034 0.000 0.800 149 E CB -0.087 29.616 29.700 0.003 0.000 0.746 149 E HN 0.521 nan 8.360 nan 0.000 0.452 150 R N 0.539 121.007 120.500 -0.053 0.000 2.073 150 R HA -0.169 4.171 4.340 0.000 0.000 0.234 150 R C 2.458 178.667 176.300 -0.152 0.000 1.134 150 R CA 1.414 57.474 56.100 -0.066 0.000 0.952 150 R CB -0.267 30.024 30.300 -0.015 0.000 0.850 150 R HN 0.073 nan 8.270 nan 0.000 0.433 151 Q N 1.136 120.763 119.800 -0.288 0.000 2.084 151 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 151 Q C 2.037 177.807 176.000 -0.384 0.000 0.978 151 Q CA 1.763 57.273 55.803 -0.490 0.000 0.844 151 Q CB -0.132 27.888 28.738 -1.196 0.000 0.898 151 Q HN 0.150 nan 8.270 nan 0.000 0.426 152 Q N 0.662 120.266 119.800 -0.327 0.000 2.135 152 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 152 Q C 1.647 177.556 176.000 -0.151 0.000 0.981 152 Q CA 2.055 57.724 55.803 -0.223 0.000 0.856 152 Q CB -0.260 28.384 28.738 -0.157 0.000 0.902 152 Q HN 0.390 nan 8.270 nan 0.000 0.425 153 K N -0.649 119.675 120.400 -0.126 0.000 2.519 153 K HA -0.056 4.264 4.320 0.000 0.000 0.196 153 K C 1.125 177.672 176.600 -0.088 0.000 1.041 153 K CA 0.701 56.936 56.287 -0.088 0.000 0.954 153 K CB 0.046 32.506 32.500 -0.068 0.000 0.774 153 K HN 0.326 nan 8.250 nan 0.000 0.480 154 L N 0.476 121.629 121.223 -0.117 0.000 2.556 154 L HA 0.202 4.542 4.340 0.000 0.000 0.226 154 L C 0.408 177.218 176.870 -0.101 0.000 1.089 154 L CA -0.109 54.669 54.840 -0.102 0.000 0.864 154 L CB 0.175 42.165 42.059 -0.114 0.000 1.067 154 L HN 0.034 nan 8.230 nan 0.000 0.477 155 L N -0.252 120.899 121.223 -0.120 0.000 2.334 155 L HA 0.364 4.704 4.340 0.000 0.000 0.272 155 L C 0.624 177.446 176.870 -0.080 0.000 1.020 155 L CA -0.643 54.134 54.840 -0.105 0.000 0.812 155 L CB 1.239 43.216 42.059 -0.137 0.000 1.264 155 L HN -0.058 nan 8.230 nan 0.000 0.439 156 N N 0.561 119.223 118.700 -0.062 0.000 2.251 156 N HA 0.033 4.773 4.740 0.000 0.000 0.181 156 N C 0.393 175.876 175.510 -0.045 0.000 1.019 156 N CA 0.756 53.778 53.050 -0.047 0.000 0.862 156 N CB 0.025 38.490 38.487 -0.037 0.000 0.992 156 N HN 0.478 nan 8.380 nan 0.000 0.429 157 R N 1.259 121.731 120.500 -0.048 0.000 2.531 157 R HA 0.169 4.509 4.340 0.000 0.000 0.273 157 R C 0.551 176.821 176.300 -0.049 0.000 1.070 157 R CA -0.457 55.619 56.100 -0.040 0.000 1.112 157 R CB 1.087 31.366 30.300 -0.035 0.000 1.049 157 R HN 0.050 nan 8.270 nan 0.000 0.508 158 K N 2.806 123.185 120.400 -0.035 0.000 2.350 158 K HA 0.098 4.418 4.320 0.000 0.000 0.279 158 K C -0.345 176.235 176.600 -0.033 0.000 1.027 158 K CA -0.176 56.090 56.287 -0.034 0.000 0.969 158 K CB 0.519 33.010 32.500 -0.015 0.000 0.954 158 K HN 0.461 nan 8.250 nan 0.000 0.474 159 I N 5.162 125.702 120.570 -0.050 0.000 2.471 159 I HA -0.068 4.102 4.170 0.000 0.000 0.286 159 I C 1.259 177.395 176.117 0.032 0.000 1.079 159 I CA -0.272 61.008 61.300 -0.034 0.000 1.398 159 I CB 1.186 39.127 38.000 -0.099 0.000 1.403 159 I HN 0.532 nan 8.210 nan 0.000 0.530 160 V N 1.304 121.258 119.914 0.067 0.000 3.621 160 V HA 0.114 4.234 4.120 0.000 0.000 0.285 160 V C 0.868 177.043 176.094 0.136 0.000 1.346 160 V CA -0.234 62.119 62.300 0.089 0.000 1.104 160 V CB -0.561 31.310 31.823 0.080 0.000 0.913 160 V HN 0.748 nan 8.190 nan 0.000 0.432 161 T N 3.946 118.615 114.554 0.191 0.000 2.905 161 T HA 0.116 4.466 4.350 0.000 0.000 0.299 161 T C 0.240 175.044 174.700 0.172 0.000 1.024 161 T CA 0.606 62.849 62.100 0.239 0.000 1.151 161 T CB 0.002 69.106 68.868 0.394 0.000 0.987 161 T HN 0.918 nan 8.240 nan 0.000 0.535 162 E N 3.037 123.312 120.200 0.126 0.000 2.249 162 E HA 0.476 4.827 4.350 0.000 0.000 0.280 162 E C -0.840 175.781 176.600 0.035 0.000 1.016 162 E CA -0.746 55.715 56.400 0.101 0.000 0.830 162 E CB 0.934 30.712 29.700 0.130 0.000 1.081 162 E HN 0.522 nan 8.360 nan 0.000 0.395 163 I N 4.513 125.144 120.570 0.102 0.000 2.371 163 I HA 0.265 4.435 4.170 0.000 0.000 0.282 163 I C -0.687 175.572 176.117 0.236 0.000 1.031 163 I CA -0.326 61.062 61.300 0.147 0.000 1.180 163 I CB 0.383 38.511 38.000 0.213 0.000 1.336 163 I HN 0.422 nan 8.210 nan 0.000 0.467 164 L N 7.005 128.303 121.223 0.126 0.000 2.327 164 L HA 0.643 4.983 4.340 0.000 0.000 0.258 164 L C -2.570 173.988 176.870 -0.521 0.000 1.024 164 L CA -2.253 52.604 54.840 0.029 0.000 0.825 164 L CB 2.103 44.249 42.059 0.144 0.000 1.386 164 L HN 0.197 nan 8.230 nan 0.000 0.417 165 P HA 0.076 nan 4.420 nan 0.000 0.268 165 P C -0.826 176.157 177.300 -0.528 0.000 1.205 165 P CA -0.163 62.333 63.100 -1.006 0.000 0.771 165 P CB 0.656 32.070 31.700 -0.476 0.000 0.858 166 A N 3.836 126.303 122.820 -0.588 0.000 2.462 166 A HA 0.251 4.571 4.320 0.000 0.000 0.243 166 A C 0.320 177.653 177.584 -0.417 0.000 1.076 166 A CA 0.473 52.190 52.037 -0.533 0.000 0.773 166 A CB -0.133 18.206 19.000 -1.101 0.000 1.010 166 A HN 0.480 nan 8.150 nan 0.000 0.493 167 K N 0.260 120.470 120.400 -0.317 0.000 2.349 167 K HA 0.410 4.730 4.320 0.000 0.000 0.243 167 K C -0.608 175.895 176.600 -0.163 0.000 1.058 167 K CA -1.227 54.935 56.287 -0.209 0.000 0.871 167 K CB 0.974 33.382 32.500 -0.154 0.000 1.337 167 K HN 0.578 nan 8.250 nan 0.000 0.469 168 K N 1.522 121.843 120.400 -0.131 0.000 2.511 168 K HA -0.109 4.211 4.320 0.000 0.000 0.277 168 K C -1.167 175.289 176.600 -0.240 0.000 1.025 168 K CA 0.573 56.739 56.287 -0.203 0.000 1.112 168 K CB -0.178 32.180 32.500 -0.237 0.000 0.859 168 K HN 0.426 nan 8.250 nan 0.000 0.485 169 F N 6.201 125.901 119.950 -0.417 0.000 2.411 169 F HA 0.333 4.860 4.527 -0.000 0.000 0.352 169 F C -1.231 174.313 175.800 -0.426 0.000 1.123 169 F CA -0.742 57.053 58.000 -0.343 0.000 1.044 169 F CB 0.604 39.439 39.000 -0.276 0.000 1.135 169 F HN 0.466 nan 8.300 nan 0.000 0.461 170 Y N 5.975 125.838 120.300 -0.728 0.000 2.504 170 Y HA 0.346 4.896 4.550 -0.000 0.000 0.339 170 Y C 0.529 175.885 175.900 -0.907 0.000 0.974 170 Y CA -0.700 57.066 58.100 -0.556 0.000 1.232 170 Y CB 0.526 38.807 38.460 -0.298 0.000 1.108 170 Y HN 0.507 nan 8.280 nan 0.000 0.509 171 R N 2.417 122.584 120.500 -0.555 0.000 2.538 171 R HA 0.373 4.713 4.340 0.000 0.000 0.282 171 R C 0.097 176.209 176.300 -0.314 0.000 1.009 171 R CA -0.062 55.796 56.100 -0.403 0.000 1.063 171 R CB 0.365 30.644 30.300 -0.035 0.000 0.945 171 R HN 0.803 nan 8.270 nan 0.000 0.414 172 A N 4.051 126.612 122.820 -0.432 0.000 2.327 172 A HA 0.148 4.468 4.320 0.000 0.000 0.255 172 A C -0.428 177.063 177.584 -0.155 0.000 1.099 172 A CA -0.490 51.344 52.037 -0.339 0.000 0.801 172 A CB 0.262 18.921 19.000 -0.569 0.000 1.062 172 A HN 0.836 nan 8.150 nan 0.000 0.496 173 E N -0.189 119.955 120.200 -0.093 0.000 2.467 173 E HA 0.056 4.406 4.350 0.000 0.000 0.264 173 E C 0.789 177.244 176.600 -0.242 0.000 1.020 173 E CA 0.486 56.791 56.400 -0.158 0.000 0.945 173 E CB 0.398 29.945 29.700 -0.255 0.000 0.942 173 E HN 0.712 nan 8.360 nan 0.000 0.449 174 E N 1.903 122.047 120.200 -0.095 0.000 2.171 174 E HA -0.261 4.089 4.350 0.000 0.000 0.197 174 E C 1.415 177.982 176.600 -0.054 0.000 0.997 174 E CA 1.562 57.931 56.400 -0.051 0.000 0.810 174 E CB -0.255 29.455 29.700 0.017 0.000 0.738 174 E HN 0.728 nan 8.360 nan 0.000 0.467 175 Y N -2.498 117.753 120.300 -0.081 0.000 2.574 175 Y HA -0.054 4.496 4.550 0.000 0.000 0.294 175 Y C 1.773 177.552 175.900 -0.201 0.000 1.142 175 Y CA 1.300 59.315 58.100 -0.143 0.000 1.314 175 Y CB -0.421 37.910 38.460 -0.215 0.000 0.991 175 Y HN 0.136 nan 8.280 nan 0.000 0.555 176 H N -0.003 118.796 119.070 -0.452 0.000 2.562 176 H HA 0.157 4.713 4.556 0.000 0.000 0.267 176 H C 0.298 175.528 175.328 -0.164 0.000 0.959 176 H CA 0.377 56.246 56.048 -0.297 0.000 1.204 176 H CB 0.265 29.775 29.762 -0.420 0.000 1.430 176 H HN 0.383 nan 8.280 nan 0.000 0.545 177 Q N 1.507 121.282 119.800 -0.042 0.000 2.313 177 Q HA 0.028 4.368 4.340 0.000 0.000 0.266 177 Q C 0.229 176.247 176.000 0.031 0.000 0.989 177 Q CA -0.041 55.745 55.803 -0.028 0.000 0.890 177 Q CB 0.827 29.543 28.738 -0.036 0.000 1.200 177 Q HN 0.260 nan 8.270 nan 0.000 0.396 178 Q N 0.456 120.282 119.800 0.043 0.000 2.434 178 Q HA -0.273 4.068 4.340 0.000 0.000 0.299 178 Q C 0.169 176.190 176.000 0.035 0.000 1.286 178 Q CA 0.606 56.437 55.803 0.046 0.000 0.872 178 Q CB -2.178 26.575 28.738 0.024 0.000 1.193 178 Q HN 0.689 nan 8.270 nan 0.000 0.466 179 Y N 0.130 120.355 120.300 -0.126 0.000 2.128 179 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 179 Y C 1.420 177.167 175.900 -0.256 0.000 1.154 179 Y CA 2.357 60.286 58.100 -0.285 0.000 1.149 179 Y CB -0.077 37.972 38.460 -0.685 0.000 0.976 179 Y HN 0.411 nan 8.280 nan 0.000 0.505 180 L N -0.746 120.337 121.223 -0.234 0.000 2.093 180 L HA -0.167 4.173 4.340 0.000 0.000 0.208 180 L C 2.693 179.455 176.870 -0.180 0.000 1.085 180 L CA 1.076 55.768 54.840 -0.246 0.000 0.755 180 L CB -1.031 41.012 42.059 -0.027 0.000 0.904 180 L HN 0.282 nan 8.230 nan 0.000 0.435 181 A N 0.144 122.904 122.820 -0.100 0.000 2.015 181 A HA -0.169 4.151 4.320 0.000 0.000 0.219 181 A C 2.238 179.762 177.584 -0.100 0.000 1.163 181 A CA 1.299 53.295 52.037 -0.068 0.000 0.646 181 A CB -0.258 18.727 19.000 -0.025 0.000 0.806 181 A HN 0.315 nan 8.150 nan 0.000 0.448 182 K N -1.746 118.565 120.400 -0.148 0.000 2.432 182 K HA 0.152 4.472 4.320 0.000 0.000 0.196 182 K C 1.159 177.635 176.600 -0.208 0.000 1.038 182 K CA 0.612 56.809 56.287 -0.150 0.000 0.986 182 K CB 0.042 32.465 32.500 -0.128 0.000 0.782 182 K HN 0.602 nan 8.250 nan 0.000 0.485 183 G N -0.263 108.365 108.800 -0.286 0.000 2.738 183 G HA2 -0.057 3.904 3.960 0.000 0.000 0.195 183 G HA3 -0.057 3.904 3.960 0.000 0.000 0.195 183 G C 0.472 175.130 174.900 -0.403 0.000 1.001 183 G CA -0.252 44.686 45.100 -0.271 0.000 0.759 183 G HN 0.553 nan 8.290 nan 0.000 0.494 184 G N 0.048 108.360 108.800 -0.813 0.000 2.692 184 G HA2 -0.244 3.716 3.960 0.000 0.000 0.248 184 G HA3 -0.244 3.716 3.960 0.000 0.000 0.248 184 G C 0.696 175.126 174.900 -0.784 0.000 1.340 184 G CA 0.778 45.257 45.100 -1.036 0.000 0.896 184 G HN 0.757 nan 8.290 nan 0.000 0.570 185 R N -0.986 119.130 120.500 -0.639 0.000 2.115 185 R HA 0.058 4.398 4.340 0.000 0.000 0.230 185 R C 2.145 178.204 176.300 -0.402 0.000 1.111 185 R CA 2.054 57.846 56.100 -0.514 0.000 0.976 185 R CB -0.237 29.648 30.300 -0.691 0.000 0.870 185 R HN 0.465 nan 8.270 nan 0.000 0.445 186 F N -1.868 118.149 119.950 0.112 0.000 2.695 186 F HA 0.392 4.919 4.527 0.000 0.000 0.303 186 F C 1.550 177.405 175.800 0.092 0.000 1.091 186 F CA 0.211 58.311 58.000 0.166 0.000 1.300 186 F CB 0.371 39.544 39.000 0.289 0.000 1.071 186 F HN 0.122 nan 8.300 nan 0.000 0.578 187 G N 0.009 108.835 108.800 0.044 0.000 2.234 187 G HA2 -0.281 3.679 3.960 0.000 0.000 0.235 187 G HA3 -0.281 3.679 3.960 0.000 0.000 0.235 187 G C 0.099 174.876 174.900 -0.205 0.000 0.997 187 G CA -0.511 44.520 45.100 -0.115 0.000 0.623 187 G HN 0.179 nan 8.290 nan 0.000 0.514 188 F N 2.593 122.562 119.950 0.031 0.000 2.464 188 F HA 0.608 5.135 4.527 0.000 0.000 0.353 188 F C 1.386 177.169 175.800 -0.030 0.000 1.191 188 F CA -0.301 57.713 58.000 0.024 0.000 1.147 188 F CB 0.455 39.504 39.000 0.081 0.000 1.294 188 F HN 0.003 nan 8.300 nan 0.000 0.583 189 M N 3.348 122.968 119.600 0.034 0.000 2.249 189 M HA 0.074 4.554 4.480 0.000 0.000 0.340 189 M C -0.086 176.233 176.300 0.033 0.000 1.166 189 M CA 0.795 56.087 55.300 -0.014 0.000 1.115 189 M CB 0.391 32.967 32.600 -0.041 0.000 1.606 189 M HN 0.512 nan 8.290 nan 0.000 0.448 190 Q N 1.201 121.003 119.800 0.004 0.000 2.316 190 Q HA 0.339 4.679 4.340 0.000 0.000 0.264 190 Q C -0.604 175.400 176.000 0.006 0.000 0.987 190 Q CA -0.538 55.277 55.803 0.020 0.000 0.852 190 Q CB 2.138 30.889 28.738 0.021 0.000 1.287 190 Q HN 0.695 nan 8.270 nan 0.000 0.448 191 S N 0.878 116.585 115.700 0.012 0.000 2.549 191 S HA 0.259 4.729 4.470 0.000 0.000 0.283 191 S C 0.385 174.989 174.600 0.007 0.000 1.320 191 S CA 0.097 58.301 58.200 0.007 0.000 1.058 191 S CB 0.560 63.766 63.200 0.009 0.000 0.882 191 S HN 0.725 nan 8.310 nan 0.000 0.498 192 A N 4.120 126.944 122.820 0.008 0.000 2.465 192 A HA 0.318 4.638 4.320 0.000 0.000 0.255 192 A C 0.433 178.025 177.584 0.014 0.000 1.274 192 A CA -0.370 51.675 52.037 0.014 0.000 0.920 192 A CB -0.075 18.936 19.000 0.019 0.000 1.033 192 A HN 0.857 nan 8.150 nan 0.000 0.516 193 E N 1.828 122.034 120.200 0.009 0.000 2.442 193 E HA 0.058 4.408 4.350 0.000 0.000 0.262 193 E C -0.320 176.286 176.600 0.009 0.000 1.004 193 E CA -0.090 56.315 56.400 0.009 0.000 0.928 193 E CB 0.585 30.290 29.700 0.007 0.000 0.937 193 E HN 0.127 nan 8.360 nan 0.000 0.446 194 K N 1.029 121.436 120.400 0.012 0.000 2.484 194 K HA -0.005 4.315 4.320 0.000 0.000 0.280 194 K C 0.989 177.593 176.600 0.005 0.000 1.013 194 K CA 0.872 57.166 56.287 0.012 0.000 1.029 194 K CB 0.415 32.925 32.500 0.017 0.000 0.902 194 K HN 0.919 nan 8.250 nan 0.000 0.481 195 G N 1.651 110.451 108.800 -0.000 0.000 2.179 195 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 195 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 195 G C 0.480 175.374 174.900 -0.009 0.000 0.977 195 G CA 0.205 45.302 45.100 -0.005 0.000 0.641 195 G HN 0.706 nan 8.290 nan 0.000 0.533 196 C N 1.386 120.681 119.300 -0.008 0.000 2.648 196 C HA 0.505 4.965 4.460 0.000 0.000 0.415 196 C C 1.309 176.289 174.990 -0.017 0.000 1.366 196 C CA 0.215 59.228 59.018 -0.009 0.000 1.756 196 C CB -0.361 27.376 27.740 -0.005 0.000 2.549 196 C HN 0.446 nan 8.230 nan 0.000 0.597 197 N N 2.823 121.514 118.700 -0.015 0.000 2.235 197 N HA 0.099 4.840 4.740 0.000 0.000 0.231 197 N C -0.616 174.885 175.510 -0.015 0.000 1.177 197 N CA -0.062 52.976 53.050 -0.020 0.000 0.874 197 N CB 0.166 38.642 38.487 -0.018 0.000 1.097 197 N HN 0.795 nan 8.380 nan 0.000 0.518 198 D N 1.937 122.331 120.400 -0.010 0.000 2.425 198 D HA 0.124 4.764 4.640 0.000 0.000 0.247 198 D C -2.300 173.994 176.300 -0.009 0.000 1.147 198 D CA -1.157 52.839 54.000 -0.006 0.000 0.879 198 D CB 0.875 41.676 40.800 0.002 0.000 1.179 198 D HN -0.022 nan 8.370 nan 0.000 0.456 199 P HA 0.016 nan 4.420 nan 0.000 0.260 199 P C -0.444 176.853 177.300 -0.005 0.000 1.172 199 P CA 0.359 63.453 63.100 -0.011 0.000 0.760 199 P CB 0.286 31.980 31.700 -0.011 0.000 0.773 200 I N 4.404 124.969 120.570 -0.008 0.000 2.441 200 I HA 0.135 4.305 4.170 0.000 0.000 0.287 200 I C 1.112 177.232 176.117 0.005 0.000 1.049 200 I CA -0.118 61.183 61.300 0.002 0.000 1.381 200 I CB 0.476 38.474 38.000 -0.002 0.000 1.409 200 I HN 0.169 nan 8.210 nan 0.000 0.523 201 R N 4.660 125.173 120.500 0.021 0.000 2.294 201 R HA 0.288 4.628 4.340 0.000 0.000 0.319 201 R C 0.645 176.948 176.300 0.004 0.000 0.984 201 R CA -0.715 55.398 56.100 0.021 0.000 0.861 201 R CB 1.309 31.649 30.300 0.067 0.000 1.104 201 R HN 0.787 nan 8.270 nan 0.000 0.451 202 C N 1.788 121.017 119.300 -0.119 0.000 2.336 202 C HA -0.205 4.255 4.460 0.000 0.000 0.272 202 C C 1.720 176.600 174.990 -0.183 0.000 1.160 202 C CA 0.959 59.768 59.018 -0.349 0.000 1.783 202 C CB -0.632 26.547 27.740 -0.935 0.000 2.050 202 C HN 0.781 nan 8.230 nan 0.000 0.443 203 Y N 0.382 120.883 120.300 0.334 0.000 2.445 203 Y HA 0.472 5.022 4.550 0.000 0.000 0.247 203 Y C 1.103 176.991 175.900 -0.020 0.000 1.129 203 Y CA 0.385 58.707 58.100 0.370 0.000 1.251 203 Y CB -0.385 38.313 38.460 0.398 0.000 1.176 203 Y HN 0.497 nan 8.280 nan 0.000 0.522 204 G N 0.000 108.872 108.800 0.121 0.000 5.446 204 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 204 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 204 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 204 G HN 0.000 nan 8.290 nan 0.000 0.925