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 1pz8_1_C DATA FIRST_RESID 12 DATA SEQUENCE AEAIAFDGRT YMEYHNAVXX XXXXXXXXXE KALQSNHFEL SIKTEATQGL DATA SEQUENCE ILWSGKGLER SDYIALAIVD GFVQMMYDLG SKPVVLRSTV PINTNHWTHI DATA SEQUENCE KAYRVQREGS LQVGNEAPIT GSSPLGATQL DTDGALWLGG MERLSVAHKL DATA SEQUENCE PKAYSTGFIG cIRDVIVDRQ ELHLVEDALN NPTILHc 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.565 177.584 -0.031 0.000 1.274 12 A CA 0.000 52.004 52.037 -0.056 0.000 0.836 12 A CB 0.000 18.936 19.000 -0.106 0.000 0.831 13 E N 1.891 122.100 120.200 0.015 0.000 2.166 13 E HA 0.516 4.865 4.350 -0.001 0.000 0.279 13 E C 0.237 176.909 176.600 0.120 0.000 1.095 13 E CA 0.081 56.526 56.400 0.075 0.000 0.888 13 E CB 0.641 30.403 29.700 0.104 0.000 1.041 13 E HN 0.988 nan 8.360 nan 0.000 0.414 14 A N 6.317 129.234 122.820 0.162 0.000 2.260 14 A HA 0.417 4.736 4.320 -0.001 0.000 0.314 14 A C -0.561 177.221 177.584 0.330 0.000 1.257 14 A CA -0.729 51.465 52.037 0.262 0.000 0.871 14 A CB 0.485 19.673 19.000 0.313 0.000 1.166 14 A HN 0.575 nan 8.150 nan 0.000 0.522 15 I N 1.954 122.733 120.570 0.349 0.000 2.392 15 I HA 0.513 4.682 4.170 -0.001 0.000 0.295 15 I C 0.728 177.055 176.117 0.350 0.000 0.985 15 I CA -0.281 61.174 61.300 0.259 0.000 1.221 15 I CB 1.268 39.375 38.000 0.178 0.000 1.366 15 I HN 0.695 nan 8.210 nan 0.000 0.467 16 A N 6.526 129.443 122.820 0.161 0.000 2.306 16 A HA 0.783 5.103 4.320 -0.001 0.000 0.314 16 A C -1.072 176.545 177.584 0.055 0.000 1.164 16 A CA -0.341 51.824 52.037 0.213 0.000 0.822 16 A CB 0.457 19.523 19.000 0.110 0.000 1.130 16 A HN 0.523 nan 8.150 nan 0.000 0.496 17 F N 1.183 121.173 119.950 0.067 0.000 2.477 17 F HA 0.285 4.812 4.527 -0.001 0.000 0.335 17 F C 0.475 176.227 175.800 -0.081 0.000 1.130 17 F CA -0.672 57.352 58.000 0.040 0.000 0.948 17 F CB 2.254 41.360 39.000 0.176 0.000 1.154 17 F HN 0.722 nan 8.300 nan 0.000 0.439 18 D N 0.404 120.838 120.400 0.057 0.000 2.339 18 D HA 0.203 4.842 4.640 -0.001 0.000 0.217 18 D C 1.567 177.841 176.300 -0.042 0.000 1.050 18 D CA 0.585 54.576 54.000 -0.015 0.000 0.856 18 D CB 0.547 41.336 40.800 -0.020 0.000 0.922 18 D HN 0.767 nan 8.370 nan 0.000 0.518 19 G N 0.591 109.370 108.800 -0.034 0.000 2.179 19 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.220 19 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.220 19 G C 0.872 175.693 174.900 -0.132 0.000 0.990 19 G CA -0.049 45.001 45.100 -0.084 0.000 0.646 19 G HN 0.416 nan 8.290 nan 0.000 0.517 20 R N -0.329 120.096 120.500 -0.126 0.000 2.544 20 R HA 0.220 4.559 4.340 -0.001 0.000 0.426 20 R C -0.314 175.932 176.300 -0.090 0.000 0.943 20 R CA 0.044 56.053 56.100 -0.152 0.000 1.162 20 R CB 0.896 31.213 30.300 0.027 0.000 1.588 20 R HN 0.204 nan 8.270 nan 0.000 0.563 21 T N 1.938 116.438 114.554 -0.091 0.000 2.753 21 T HA 0.367 4.716 4.350 -0.001 0.000 0.297 21 T C -1.169 173.636 174.700 0.175 0.000 0.981 21 T CA -0.084 62.063 62.100 0.079 0.000 0.956 21 T CB 0.308 69.157 68.868 -0.032 0.000 0.936 21 T HN 0.001 nan 8.240 nan 0.000 0.463 22 Y N 2.230 122.627 120.300 0.161 0.000 2.350 22 Y HA 0.697 5.246 4.550 -0.000 0.000 0.338 22 Y C -0.085 175.931 175.900 0.193 0.000 0.961 22 Y CA -1.946 56.293 58.100 0.231 0.000 1.100 22 Y CB 0.928 39.495 38.460 0.177 0.000 1.179 22 Y HN 0.458 nan 8.280 nan 0.000 0.454 23 M N 2.773 122.619 119.600 0.409 0.000 2.436 23 M HA 0.400 4.879 4.480 -0.001 0.000 0.331 23 M C -0.718 175.608 176.300 0.043 0.000 1.135 23 M CA -0.303 55.091 55.300 0.157 0.000 0.987 23 M CB 1.917 34.666 32.600 0.248 0.000 1.687 23 M HN 0.770 nan 8.290 nan 0.000 0.445 24 E N 2.566 122.559 120.200 -0.344 0.000 2.210 24 E HA 0.484 4.833 4.350 -0.001 0.000 0.266 24 E C -1.978 174.183 176.600 -0.732 0.000 0.883 24 E CA -0.437 55.702 56.400 -0.435 0.000 0.761 24 E CB 1.337 30.860 29.700 -0.294 0.000 1.156 24 E HN 0.630 nan 8.360 nan 0.000 0.412 25 Y N 1.223 121.399 120.300 -0.208 0.000 2.638 25 Y HA 0.423 4.973 4.550 -0.001 0.000 0.339 25 Y C -0.125 175.713 175.900 -0.104 0.000 1.084 25 Y CA -1.009 57.033 58.100 -0.097 0.000 1.068 25 Y CB 1.614 40.052 38.460 -0.036 0.000 1.294 25 Y HN 0.526 nan 8.280 nan 0.000 0.480 26 H N 0.558 119.666 119.070 0.064 0.000 2.797 26 H HA 0.418 4.974 4.556 -0.001 0.000 0.372 26 H C -1.198 174.145 175.328 0.027 0.000 1.168 26 H CA -1.141 54.910 56.048 0.005 0.000 1.163 26 H CB 1.524 31.277 29.762 -0.014 0.000 1.778 26 H HN 0.853 nan 8.280 nan 0.000 0.551 27 N N 0.815 119.068 118.700 -0.744 0.000 2.232 27 N HA 0.302 5.042 4.740 -0.001 0.000 0.251 27 N C -0.930 174.609 175.510 0.048 0.000 1.242 27 N CA 1.036 53.891 53.050 -0.325 0.000 0.837 27 N CB 0.419 38.656 38.487 -0.417 0.000 1.079 27 N HN 0.643 nan 8.380 nan 0.000 0.461 28 A N 0.710 123.535 122.820 0.007 0.000 2.513 28 A HA 0.664 4.983 4.320 -0.001 0.000 0.296 28 A C -1.104 176.468 177.584 -0.020 0.000 1.052 28 A CA -0.549 51.503 52.037 0.025 0.000 0.714 28 A CB 1.078 20.084 19.000 0.010 0.000 1.279 28 A HN 0.400 nan 8.150 nan 0.000 0.397 42 K N 2.138 122.562 120.400 0.039 0.000 2.298 42 K HA 0.653 4.972 4.320 -0.001 0.000 0.280 42 K C -0.258 176.354 176.600 0.019 0.000 1.032 42 K CA -0.158 56.144 56.287 0.024 0.000 0.958 42 K CB 1.475 33.984 32.500 0.016 0.000 0.978 42 K HN 0.491 nan 8.250 nan 0.000 0.472 43 A N 4.980 127.806 122.820 0.009 0.000 2.786 43 A HA 0.345 4.664 4.320 -0.001 0.000 0.346 43 A C -0.132 177.447 177.584 -0.008 0.000 1.265 43 A CA -0.703 51.336 52.037 0.003 0.000 0.858 43 A CB -0.263 18.739 19.000 0.004 0.000 1.118 43 A HN 0.634 nan 8.150 nan 0.000 0.482 44 L N 1.458 122.673 121.223 -0.014 0.000 2.410 44 L HA 0.125 4.464 4.340 -0.001 0.000 0.273 44 L C 1.295 178.144 176.870 -0.036 0.000 1.152 44 L CA -0.475 54.350 54.840 -0.026 0.000 0.855 44 L CB 0.740 42.780 42.059 -0.031 0.000 1.129 44 L HN 0.644 nan 8.230 nan 0.000 0.463 45 Q N 1.445 121.226 119.800 -0.032 0.000 2.302 45 Q HA 0.051 4.391 4.340 -0.001 0.000 0.202 45 Q C 0.490 176.463 176.000 -0.045 0.000 0.936 45 Q CA 0.534 56.316 55.803 -0.033 0.000 0.886 45 Q CB 0.589 29.316 28.738 -0.019 0.000 0.986 45 Q HN 0.851 nan 8.270 nan 0.000 0.487 46 S N -0.461 115.218 115.700 -0.034 0.000 2.671 46 S HA 0.627 5.097 4.470 -0.001 0.000 0.277 46 S C -0.809 173.763 174.600 -0.047 0.000 1.165 46 S CA -0.967 57.214 58.200 -0.032 0.000 0.822 46 S CB 2.204 65.470 63.200 0.109 0.000 1.150 46 S HN 0.027 nan 8.310 nan 0.000 0.479 47 N N -0.014 118.611 118.700 -0.126 0.000 2.331 47 N HA 0.495 5.235 4.740 -0.001 0.000 0.280 47 N C -2.174 173.107 175.510 -0.380 0.000 1.155 47 N CA -0.366 52.541 53.050 -0.238 0.000 0.822 47 N CB 1.917 40.212 38.487 -0.321 0.000 1.619 47 N HN 0.761 nan 8.380 nan 0.000 0.476 48 H N 0.324 118.998 119.070 -0.660 0.000 2.877 48 H HA 0.539 5.095 4.556 -0.001 0.000 0.347 48 H C -1.231 173.711 175.328 -0.642 0.000 1.042 48 H CA -0.189 55.589 56.048 -0.450 0.000 1.276 48 H CB 0.925 30.535 29.762 -0.254 0.000 1.681 48 H HN 0.320 nan 8.280 nan 0.000 0.521 49 F N 1.030 121.047 119.950 0.112 0.000 2.547 49 F HA 0.471 4.998 4.527 -0.001 0.000 0.316 49 F C -0.095 175.723 175.800 0.031 0.000 1.121 49 F CA -0.668 57.363 58.000 0.051 0.000 0.911 49 F CB 2.099 41.109 39.000 0.017 0.000 1.179 49 F HN 0.398 nan 8.300 nan 0.000 0.443 50 E N 4.712 125.032 120.200 0.199 0.000 2.275 50 E HA 0.801 5.151 4.350 -0.001 0.000 0.270 50 E C -1.360 175.281 176.600 0.069 0.000 0.882 50 E CA -0.841 55.613 56.400 0.089 0.000 0.758 50 E CB 3.128 32.921 29.700 0.154 0.000 1.195 50 E HN 0.654 nan 8.360 nan 0.000 0.419 51 L N -1.751 119.450 121.223 -0.037 0.000 2.838 51 L HA 0.725 5.064 4.340 -0.001 0.000 0.266 51 L C -1.188 175.712 176.870 0.049 0.000 1.040 51 L CA -0.931 53.928 54.840 0.033 0.000 0.906 51 L CB 2.139 44.201 42.059 0.006 0.000 1.501 51 L HN 0.313 nan 8.230 nan 0.000 0.407 52 S N 1.478 117.281 115.700 0.172 0.000 2.521 52 S HA 0.874 5.343 4.470 -0.001 0.000 0.295 52 S C -0.623 174.211 174.600 0.390 0.000 1.098 52 S CA -0.607 57.767 58.200 0.290 0.000 0.999 52 S CB 1.793 65.190 63.200 0.329 0.000 1.034 52 S HN 0.752 nan 8.310 nan 0.000 0.483 53 I N -0.442 120.345 120.570 0.362 0.000 2.934 53 I HA 0.740 4.909 4.170 -0.001 0.000 0.306 53 I C -1.197 174.937 176.117 0.028 0.000 1.110 53 I CA -0.959 60.492 61.300 0.251 0.000 1.019 53 I CB 2.261 40.291 38.000 0.050 0.000 1.227 53 I HN 0.499 nan 8.210 nan 0.000 0.434 54 K N 2.794 123.011 120.400 -0.306 0.000 2.545 54 K HA 0.630 4.950 4.320 -0.001 0.000 0.252 54 K C -1.350 175.094 176.600 -0.260 0.000 0.948 54 K CA -0.147 55.794 56.287 -0.575 0.000 0.827 54 K CB 1.979 33.606 32.500 -1.455 0.000 1.128 54 K HN 0.965 nan 8.250 nan 0.000 0.429 55 T N 1.527 115.975 114.554 -0.176 0.000 2.802 55 T HA 0.271 4.621 4.350 -0.001 0.000 0.311 55 T C -0.734 173.870 174.700 -0.159 0.000 1.405 55 T CA -0.449 61.557 62.100 -0.156 0.000 1.016 55 T CB 1.650 70.487 68.868 -0.053 0.000 1.352 55 T HN 0.683 nan 8.240 nan 0.000 0.498 56 E N 0.365 120.462 120.200 -0.172 0.000 2.562 56 E HA 0.403 4.753 4.350 -0.001 0.000 0.214 56 E C 0.477 176.992 176.600 -0.142 0.000 0.979 56 E CA -0.376 55.934 56.400 -0.151 0.000 1.002 56 E CB 1.010 30.628 29.700 -0.137 0.000 1.048 56 E HN 0.712 nan 8.360 nan 0.000 0.488 57 A N 1.184 123.912 122.820 -0.153 0.000 2.425 57 A HA 0.181 4.500 4.320 -0.001 0.000 0.242 57 A C 1.222 178.747 177.584 -0.098 0.000 1.077 57 A CA 0.281 52.239 52.037 -0.131 0.000 0.781 57 A CB 0.248 19.154 19.000 -0.155 0.000 1.020 57 A HN 0.189 nan 8.150 nan 0.000 0.494 58 T N -1.564 112.938 114.554 -0.086 0.000 2.971 58 T HA 0.248 4.598 4.350 -0.001 0.000 0.252 58 T C 0.223 174.892 174.700 -0.051 0.000 1.022 58 T CA 0.051 62.105 62.100 -0.077 0.000 0.980 58 T CB 0.204 69.031 68.868 -0.069 0.000 1.044 58 T HN 0.603 nan 8.240 nan 0.000 0.501 59 Q N 0.664 120.434 119.800 -0.050 0.000 2.305 59 Q HA 0.690 5.030 4.340 -0.001 0.000 0.271 59 Q C -0.634 175.339 176.000 -0.044 0.000 1.046 59 Q CA -0.615 55.160 55.803 -0.048 0.000 0.798 59 Q CB 2.251 30.965 28.738 -0.040 0.000 1.286 59 Q HN 0.532 nan 8.270 nan 0.000 0.435 60 G N 1.076 109.842 108.800 -0.057 0.000 2.405 60 G HA2 0.295 4.254 3.960 -0.001 0.000 0.303 60 G HA3 0.295 4.254 3.960 -0.001 0.000 0.303 60 G C -2.139 172.721 174.900 -0.067 0.000 1.644 60 G CA -0.842 44.252 45.100 -0.009 0.000 0.899 60 G HN 0.360 nan 8.290 nan 0.000 0.667 61 L N 2.351 123.538 121.223 -0.060 0.000 2.290 61 L HA 0.642 4.981 4.340 -0.001 0.000 0.284 61 L C 0.770 177.587 176.870 -0.089 0.000 1.078 61 L CA -0.290 54.503 54.840 -0.078 0.000 0.815 61 L CB 0.595 42.657 42.059 0.004 0.000 1.162 61 L HN 0.567 nan 8.230 nan 0.000 0.435 62 I N 4.473 124.935 120.570 -0.181 0.000 2.685 62 I HA 0.152 4.321 4.170 -0.001 0.000 0.251 62 I C 0.056 176.043 176.117 -0.215 0.000 1.102 62 I CA 0.277 61.349 61.300 -0.380 0.000 1.442 62 I CB 0.236 37.970 38.000 -0.444 0.000 1.194 62 I HN 0.498 nan 8.210 nan 0.000 0.448 63 L N 0.317 121.487 121.223 -0.089 0.000 2.543 63 L HA 0.370 4.710 4.340 -0.001 0.000 0.265 63 L C -2.231 174.718 176.870 0.133 0.000 0.945 63 L CA -0.566 54.264 54.840 -0.016 0.000 0.869 63 L CB 2.348 44.271 42.059 -0.226 0.000 1.294 63 L HN 0.146 nan 8.230 nan 0.000 0.405 64 W N 4.810 126.179 121.300 0.115 0.000 2.532 64 W HA 0.518 5.177 4.660 -0.001 0.000 0.321 64 W C -1.349 175.348 176.519 0.296 0.000 1.037 64 W CA -0.590 56.876 57.345 0.201 0.000 1.220 64 W CB 2.134 31.726 29.460 0.220 0.000 1.361 64 W HN 0.581 nan 8.180 nan 0.000 0.468 65 S N 4.325 120.110 115.700 0.142 0.000 2.520 65 S HA 0.796 5.265 4.470 -0.001 0.000 0.324 65 S C -0.249 174.508 174.600 0.261 0.000 1.069 65 S CA 0.101 58.450 58.200 0.250 0.000 1.121 65 S CB 0.252 63.590 63.200 0.229 0.000 0.971 65 S HN 0.855 nan 8.310 nan 0.000 0.463 66 G N 3.291 112.398 108.800 0.511 0.000 2.340 66 G HA2 0.162 4.121 3.960 -0.001 0.000 0.298 66 G HA3 0.162 4.121 3.960 -0.001 0.000 0.298 66 G C -0.088 175.170 174.900 0.597 0.000 1.498 66 G CA -0.543 44.858 45.100 0.501 0.000 0.847 66 G HN 0.548 nan 8.290 nan 0.000 0.594 67 K N -0.433 120.221 120.400 0.424 0.000 2.103 67 K HA 0.102 4.421 4.320 -0.001 0.000 0.207 67 K C 1.814 178.653 176.600 0.399 0.000 1.048 67 K CA 2.431 58.942 56.287 0.375 0.000 0.930 67 K CB -0.363 32.287 32.500 0.250 0.000 0.716 67 K HN 2.111 nan 8.250 nan 0.000 0.444 68 G N -0.380 108.645 108.800 0.376 0.000 2.157 68 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.239 68 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.239 68 G C -0.011 174.892 174.900 0.006 0.000 0.982 68 G CA 0.298 45.468 45.100 0.117 0.000 0.650 68 G HN 0.191 nan 8.290 nan 0.000 0.527 69 L N -0.305 120.977 121.223 0.098 0.000 2.448 69 L HA 0.479 4.818 4.340 -0.001 0.000 0.258 69 L C 1.843 178.755 176.870 0.069 0.000 1.104 69 L CA -0.868 54.002 54.840 0.050 0.000 0.800 69 L CB 0.294 42.396 42.059 0.071 0.000 1.241 69 L HN 0.055 nan 8.230 nan 0.000 0.472 70 E N 0.451 120.675 120.200 0.041 0.000 2.153 70 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 70 E C 1.793 178.449 176.600 0.093 0.000 0.988 70 E CA 1.303 57.734 56.400 0.051 0.000 0.811 70 E CB 0.035 29.748 29.700 0.022 0.000 0.746 70 E HN 0.490 nan 8.360 nan 0.000 0.466 71 R N 0.589 121.143 120.500 0.091 0.000 2.299 71 R HA 0.136 4.476 4.340 -0.001 0.000 0.197 71 R C 0.687 177.066 176.300 0.132 0.000 0.971 71 R CA 0.091 56.249 56.100 0.097 0.000 1.030 71 R CB 0.169 30.513 30.300 0.073 0.000 0.932 71 R HN -0.191 nan 8.270 nan 0.000 0.477 72 S N 1.630 117.438 115.700 0.180 0.000 2.565 72 S HA 0.091 4.561 4.470 -0.001 0.000 0.276 72 S C -0.447 174.328 174.600 0.292 0.000 1.326 72 S CA -0.594 57.741 58.200 0.225 0.000 1.045 72 S CB 0.976 64.338 63.200 0.270 0.000 0.918 72 S HN 0.173 nan 8.310 nan 0.000 0.505 73 D N 1.003 121.514 120.400 0.185 0.000 2.371 73 D HA 0.498 5.137 4.640 -0.001 0.000 0.242 73 D C -0.249 176.150 176.300 0.165 0.000 1.218 73 D CA 0.309 54.342 54.000 0.055 0.000 0.945 73 D CB 0.361 41.156 40.800 -0.008 0.000 1.137 73 D HN 0.610 nan 8.370 nan 0.000 0.464 74 Y N -2.088 118.200 120.300 -0.020 0.000 2.687 74 Y HA 0.551 5.100 4.550 -0.001 0.000 0.338 74 Y C -1.872 173.894 175.900 -0.223 0.000 1.189 74 Y CA -1.281 56.701 58.100 -0.195 0.000 1.097 74 Y CB 0.852 39.026 38.460 -0.477 0.000 1.342 74 Y HN 0.303 nan 8.280 nan 0.000 0.461 75 I N 2.174 122.694 120.570 -0.083 0.000 2.534 75 I HA 0.934 5.103 4.170 -0.001 0.000 0.288 75 I C -1.503 174.530 176.117 -0.139 0.000 1.077 75 I CA -0.777 60.526 61.300 0.005 0.000 1.051 75 I CB 1.559 39.623 38.000 0.106 0.000 1.234 75 I HN 1.130 nan 8.210 nan 0.000 0.425 76 A N 7.624 130.386 122.820 -0.097 0.000 2.498 76 A HA 0.819 5.138 4.320 -0.001 0.000 0.298 76 A C -1.894 175.691 177.584 0.002 0.000 1.075 76 A CA -0.622 51.351 52.037 -0.107 0.000 0.714 76 A CB 1.806 20.735 19.000 -0.119 0.000 1.299 76 A HN 0.678 nan 8.150 nan 0.000 0.407 77 L N 1.107 122.304 121.223 -0.043 0.000 2.341 77 L HA 0.793 5.133 4.340 -0.001 0.000 0.278 77 L C 0.191 177.027 176.870 -0.056 0.000 1.005 77 L CA -0.366 54.439 54.840 -0.059 0.000 0.818 77 L CB 1.801 43.765 42.059 -0.158 0.000 1.259 77 L HN 0.981 nan 8.230 nan 0.000 0.418 78 A N 4.055 126.836 122.820 -0.066 0.000 2.594 78 A HA 0.750 5.069 4.320 -0.001 0.000 0.291 78 A C -1.145 176.366 177.584 -0.122 0.000 1.105 78 A CA -0.546 51.388 52.037 -0.171 0.000 0.694 78 A CB 1.485 20.203 19.000 -0.470 0.000 1.291 78 A HN 0.600 nan 8.150 nan 0.000 0.410 79 I N 1.536 122.033 120.570 -0.121 0.000 2.297 79 I HA 0.403 4.573 4.170 -0.001 0.000 0.291 79 I C -0.920 175.154 176.117 -0.072 0.000 1.033 79 I CA -0.591 60.675 61.300 -0.057 0.000 1.253 79 I CB 1.280 39.269 38.000 -0.018 0.000 1.396 79 I HN 0.239 nan 8.210 nan 0.000 0.476 80 V N 5.389 125.296 119.914 -0.011 0.000 2.376 80 V HA 0.255 4.374 4.120 -0.001 0.000 0.287 80 V C -0.349 175.798 176.094 0.088 0.000 1.015 80 V CA -0.538 61.772 62.300 0.016 0.000 0.834 80 V CB 1.244 33.094 31.823 0.046 0.000 1.001 80 V HN 0.785 nan 8.190 nan 0.000 0.428 81 D N 4.344 124.782 120.400 0.062 0.000 2.723 81 D HA -0.172 4.468 4.640 -0.001 0.000 0.236 81 D C 1.304 177.679 176.300 0.126 0.000 1.138 81 D CA 1.929 55.984 54.000 0.093 0.000 0.676 81 D CB -1.209 39.665 40.800 0.125 0.000 1.069 81 D HN 1.403 nan 8.370 nan 0.000 0.430 82 G N -1.805 106.991 108.800 -0.007 0.000 2.195 82 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.246 82 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.246 82 G C 0.137 174.742 174.900 -0.491 0.000 0.984 82 G CA 0.184 45.143 45.100 -0.235 0.000 0.633 82 G HN 0.410 nan 8.290 nan 0.000 0.525 83 F N -0.073 119.867 119.950 -0.017 0.000 2.551 83 F HA 0.663 5.189 4.527 -0.002 0.000 0.316 83 F C 0.539 176.328 175.800 -0.017 0.000 1.089 83 F CA -1.155 56.837 58.000 -0.013 0.000 0.915 83 F CB 2.062 41.057 39.000 -0.007 0.000 1.186 83 F HN 0.004 nan 8.300 nan 0.000 0.456 84 V N 2.786 122.787 119.914 0.144 0.000 2.715 84 V HA 0.284 4.404 4.120 -0.001 0.000 0.299 84 V C -0.262 175.884 176.094 0.087 0.000 1.054 84 V CA -0.138 62.204 62.300 0.071 0.000 1.077 84 V CB 0.966 32.810 31.823 0.035 0.000 0.972 84 V HN 0.837 nan 8.190 nan 0.000 0.484 85 Q N 4.250 124.084 119.800 0.057 0.000 2.416 85 Q HA 0.743 5.083 4.340 -0.001 0.000 0.281 85 Q C -1.043 174.994 176.000 0.061 0.000 1.067 85 Q CA -0.904 54.935 55.803 0.061 0.000 0.809 85 Q CB 2.560 31.344 28.738 0.077 0.000 1.418 85 Q HN 0.662 nan 8.270 nan 0.000 0.411 86 M N 3.029 122.662 119.600 0.054 0.000 2.364 86 M HA 0.593 5.072 4.480 -0.001 0.000 0.334 86 M C -1.738 174.592 176.300 0.049 0.000 1.107 86 M CA -0.774 54.569 55.300 0.073 0.000 0.988 86 M CB 1.945 34.600 32.600 0.091 0.000 1.673 86 M HN 0.953 nan 8.290 nan 0.000 0.441 87 M N 5.690 125.336 119.600 0.077 0.000 2.393 87 M HA 0.584 5.063 4.480 -0.001 0.000 0.299 87 M C -2.174 174.146 176.300 0.034 0.000 1.103 87 M CA -0.572 54.725 55.300 -0.005 0.000 0.910 87 M CB 1.965 34.604 32.600 0.065 0.000 1.659 87 M HN 0.710 nan 8.290 nan 0.000 0.445 88 Y N 0.528 120.762 120.300 -0.110 0.000 2.513 88 Y HA 0.760 5.310 4.550 -0.001 0.000 0.340 88 Y C -1.961 173.683 175.900 -0.426 0.000 1.055 88 Y CA -1.362 56.555 58.100 -0.304 0.000 1.020 88 Y CB 1.194 39.534 38.460 -0.201 0.000 1.301 88 Y HN 0.604 nan 8.280 nan 0.000 0.453 89 D N 3.427 123.472 120.400 -0.592 0.000 2.549 89 D HA 0.397 5.036 4.640 -0.001 0.000 0.251 89 D C -0.490 175.633 176.300 -0.294 0.000 1.153 89 D CA -0.476 53.253 54.000 -0.451 0.000 0.861 89 D CB 1.744 42.187 40.800 -0.594 0.000 1.207 89 D HN 0.803 nan 8.370 nan 0.000 0.543 90 L N 2.352 123.510 121.223 -0.109 0.000 2.693 90 L HA 0.439 4.779 4.340 -0.001 0.000 0.235 90 L C 1.388 178.230 176.870 -0.046 0.000 1.127 90 L CA 0.115 54.914 54.840 -0.069 0.000 0.914 90 L CB 0.552 42.594 42.059 -0.029 0.000 1.193 90 L HN 0.667 nan 8.230 nan 0.000 0.502 91 G N -0.669 108.102 108.800 -0.048 0.000 2.173 91 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.142 91 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.142 91 G C 0.370 175.261 174.900 -0.015 0.000 1.019 91 G CA 0.013 45.100 45.100 -0.021 0.000 0.699 91 G HN 0.157 nan 8.290 nan 0.000 0.495 92 S N 0.922 116.608 115.700 -0.023 0.000 3.025 92 S HA 0.487 4.957 4.470 -0.001 0.000 0.251 92 S C -0.033 174.551 174.600 -0.027 0.000 0.954 92 S CA 0.165 58.354 58.200 -0.018 0.000 1.092 92 S CB 0.763 63.956 63.200 -0.012 0.000 1.079 92 S HN 0.599 nan 8.310 nan 0.000 0.543 93 K N 0.393 120.771 120.400 -0.037 0.000 9.783 93 K HA -0.073 4.247 4.320 -0.001 0.000 0.780 93 K C -3.455 173.094 176.600 -0.085 0.000 2.542 93 K CA -0.287 55.973 56.287 -0.044 0.000 1.778 93 K CB -1.614 30.866 32.500 -0.033 0.000 1.764 93 K HN 0.159 nan 8.250 nan 0.000 0.405 94 P HA 0.458 nan 4.420 nan 0.000 0.276 94 P C -0.870 176.316 177.300 -0.190 0.000 1.261 94 P CA -0.731 62.275 63.100 -0.156 0.000 0.800 94 P CB 0.824 32.477 31.700 -0.078 0.000 1.066 95 V N 1.077 120.799 119.914 -0.320 0.000 2.808 95 V HA 0.432 4.552 4.120 -0.001 0.000 0.308 95 V C -1.192 174.689 176.094 -0.354 0.000 1.099 95 V CA -0.802 61.300 62.300 -0.330 0.000 0.920 95 V CB 2.373 33.950 31.823 -0.409 0.000 1.014 95 V HN 0.151 nan 8.190 nan 0.000 0.425 96 V N 6.926 126.714 119.914 -0.209 0.000 2.513 96 V HA 0.602 4.722 4.120 -0.001 0.000 0.299 96 V C -0.882 175.143 176.094 -0.116 0.000 1.035 96 V CA -0.659 61.559 62.300 -0.137 0.000 0.889 96 V CB 1.734 33.523 31.823 -0.057 0.000 0.988 96 V HN 0.669 nan 8.190 nan 0.000 0.440 97 L N 5.249 126.423 121.223 -0.081 0.000 2.316 97 L HA 0.562 4.902 4.340 -0.001 0.000 0.280 97 L C -0.048 176.811 176.870 -0.018 0.000 1.006 97 L CA -0.053 54.756 54.840 -0.051 0.000 0.836 97 L CB 1.350 43.386 42.059 -0.038 0.000 1.221 97 L HN 0.540 nan 8.230 nan 0.000 0.418 98 R N 1.560 122.045 120.500 -0.024 0.000 2.338 98 R HA 0.553 4.892 4.340 -0.001 0.000 0.317 98 R C 0.131 176.425 176.300 -0.010 0.000 0.968 98 R CA -0.201 55.892 56.100 -0.012 0.000 0.849 98 R CB 1.429 31.702 30.300 -0.044 0.000 1.128 98 R HN 0.690 nan 8.270 nan 0.000 0.448 99 S N 1.074 116.801 115.700 0.045 0.000 2.596 99 S HA 0.012 4.482 4.470 -0.001 0.000 0.260 99 S C 1.084 175.728 174.600 0.074 0.000 1.336 99 S CA 0.233 58.480 58.200 0.078 0.000 0.993 99 S CB 0.967 64.244 63.200 0.128 0.000 0.923 99 S HN 0.753 nan 8.310 nan 0.000 0.567 100 T N -0.289 114.328 114.554 0.104 0.000 3.040 100 T HA 0.310 4.660 4.350 -0.001 0.000 0.266 100 T C -0.117 174.782 174.700 0.331 0.000 1.005 100 T CA -0.285 61.868 62.100 0.090 0.000 0.906 100 T CB -0.112 68.763 68.868 0.012 0.000 1.082 100 T HN 0.275 nan 8.240 nan 0.000 0.531 101 V N 3.830 123.938 119.914 0.323 0.000 2.364 101 V HA 0.387 4.506 4.120 -0.001 0.000 0.272 101 V C -2.395 173.752 176.094 0.088 0.000 1.036 101 V CA -2.155 60.270 62.300 0.208 0.000 0.880 101 V CB 1.106 33.000 31.823 0.118 0.000 0.991 101 V HN 0.230 nan 8.190 nan 0.000 0.460 102 P HA 0.074 nan 4.420 nan 0.000 0.262 102 P C 0.489 177.646 177.300 -0.239 0.000 1.199 102 P CA 0.219 63.097 63.100 -0.370 0.000 0.763 102 P CB 0.625 32.188 31.700 -0.229 0.000 0.790 103 I N 3.741 124.141 120.570 -0.284 0.000 3.035 103 I HA -0.038 4.132 4.170 -0.001 0.000 0.271 103 I C 1.130 177.155 176.117 -0.153 0.000 1.190 103 I CA 0.553 61.760 61.300 -0.155 0.000 1.472 103 I CB -0.239 37.694 38.000 -0.112 0.000 1.116 103 I HN 0.236 nan 8.210 nan 0.000 0.443 104 N N 0.275 118.858 118.700 -0.195 0.000 2.683 104 N HA -0.061 4.678 4.740 -0.001 0.000 0.256 104 N C 0.980 176.373 175.510 -0.195 0.000 1.270 104 N CA 0.893 53.839 53.050 -0.174 0.000 0.954 104 N CB -1.039 37.346 38.487 -0.170 0.000 1.289 104 N HN 0.429 nan 8.380 nan 0.000 0.508 105 T N -3.772 110.647 114.554 -0.225 0.000 3.081 105 T HA 0.011 4.361 4.350 -0.001 0.000 0.255 105 T C 0.778 175.220 174.700 -0.431 0.000 1.113 105 T CA -0.077 61.809 62.100 -0.357 0.000 1.082 105 T CB -0.269 68.352 68.868 -0.411 0.000 0.939 105 T HN 0.297 nan 8.240 nan 0.000 0.506 106 N N 1.097 119.647 118.700 -0.250 0.000 2.776 106 N HA -0.182 4.557 4.740 -0.001 0.000 0.250 106 N C -0.848 174.634 175.510 -0.048 0.000 1.112 106 N CA 0.670 53.614 53.050 -0.177 0.000 0.733 106 N CB -2.165 36.242 38.487 -0.133 0.000 1.097 106 N HN 0.843 nan 8.380 nan 0.000 0.558 107 H N -1.703 117.279 119.070 -0.147 0.000 2.524 107 H HA 0.277 4.832 4.556 -0.000 0.000 0.353 107 H C -0.313 174.962 175.328 -0.089 0.000 1.136 107 H CA -1.065 54.925 56.048 -0.095 0.000 1.193 107 H CB 0.560 30.323 29.762 0.002 0.000 1.558 107 H HN 0.117 nan 8.280 nan 0.000 0.515 108 W N 2.067 123.465 121.300 0.164 0.000 2.295 108 W HA 0.076 4.736 4.660 0.000 0.000 0.335 108 W C -0.052 176.541 176.519 0.123 0.000 1.351 108 W CA 0.408 57.826 57.345 0.122 0.000 1.273 108 W CB 0.485 30.001 29.460 0.093 0.000 1.214 108 W HN 0.359 nan 8.180 nan 0.000 0.563 109 T N 2.637 117.407 114.554 0.361 0.000 2.921 109 T HA 0.098 4.448 4.350 -0.001 0.000 0.297 109 T C -1.199 173.658 174.700 0.263 0.000 1.013 109 T CA -0.759 61.493 62.100 0.253 0.000 0.990 109 T CB 0.943 69.899 68.868 0.148 0.000 1.023 109 T HN 0.251 nan 8.240 nan 0.000 0.447 110 H N 2.319 121.476 119.070 0.144 0.000 2.582 110 H HA 0.654 5.209 4.556 -0.001 0.000 0.345 110 H C -0.671 174.715 175.328 0.097 0.000 1.104 110 H CA -0.369 55.749 56.048 0.117 0.000 1.390 110 H CB 0.370 30.189 29.762 0.094 0.000 1.461 110 H HN 0.484 nan 8.280 nan 0.000 0.551 111 I N 4.424 124.717 120.570 -0.463 0.000 2.533 111 I HA 0.260 4.429 4.170 -0.001 0.000 0.290 111 I C -0.718 175.184 176.117 -0.358 0.000 1.056 111 I CA -0.774 60.367 61.300 -0.264 0.000 1.057 111 I CB 1.797 39.722 38.000 -0.125 0.000 1.240 111 I HN 0.449 nan 8.210 nan 0.000 0.423 112 K N 5.357 125.682 120.400 -0.125 0.000 2.502 112 K HA 0.837 5.156 4.320 -0.001 0.000 0.254 112 K C -1.496 175.174 176.600 0.116 0.000 0.947 112 K CA -0.418 55.881 56.287 0.019 0.000 0.834 112 K CB 1.881 34.453 32.500 0.120 0.000 1.112 112 K HN 0.748 nan 8.250 nan 0.000 0.427 113 A N 4.051 126.978 122.820 0.178 0.000 2.374 113 A HA 0.664 4.983 4.320 -0.001 0.000 0.305 113 A C -1.744 175.971 177.584 0.219 0.000 1.053 113 A CA -0.686 51.461 52.037 0.184 0.000 0.726 113 A CB 0.573 19.694 19.000 0.201 0.000 1.229 113 A HN 0.769 nan 8.150 nan 0.000 0.431 114 Y N -0.090 120.167 120.300 -0.072 0.000 2.625 114 Y HA 0.852 5.401 4.550 -0.001 0.000 0.338 114 Y C -0.786 174.938 175.900 -0.293 0.000 1.123 114 Y CA -1.182 56.735 58.100 -0.305 0.000 1.046 114 Y CB 1.340 39.492 38.460 -0.514 0.000 1.299 114 Y HN 0.759 nan 8.280 nan 0.000 0.464 115 R N 1.861 122.196 120.500 -0.276 0.000 2.574 115 R HA 0.766 5.106 4.340 -0.001 0.000 0.288 115 R C -2.453 173.732 176.300 -0.191 0.000 1.004 115 R CA -0.876 55.031 56.100 -0.322 0.000 0.895 115 R CB 2.300 32.288 30.300 -0.520 0.000 1.191 115 R HN 0.757 nan 8.270 nan 0.000 0.444 116 V N 6.098 125.945 119.914 -0.112 0.000 2.349 116 V HA 0.224 4.344 4.120 -0.001 0.000 0.284 116 V C 0.407 176.464 176.094 -0.063 0.000 1.014 116 V CA -0.313 61.967 62.300 -0.034 0.000 0.826 116 V CB 0.985 32.837 31.823 0.048 0.000 1.009 116 V HN 1.045 nan 8.190 nan 0.000 0.431 117 Q N 2.892 122.647 119.800 -0.075 0.000 1.959 117 Q HA -0.358 3.982 4.340 -0.001 0.000 0.375 117 Q C 1.360 177.307 176.000 -0.089 0.000 0.685 117 Q CA 2.508 58.272 55.803 -0.066 0.000 0.942 117 Q CB -0.557 28.164 28.738 -0.029 0.000 2.698 117 Q HN 0.720 nan 8.270 nan 0.000 0.782 118 R N 1.071 121.551 120.500 -0.033 0.000 2.254 118 R HA 0.143 4.482 4.340 -0.001 0.000 0.195 118 R C 0.014 176.352 176.300 0.063 0.000 0.957 118 R CA 0.150 56.266 56.100 0.027 0.000 1.024 118 R CB 0.258 30.583 30.300 0.042 0.000 0.952 118 R HN 0.327 nan 8.270 nan 0.000 0.484 119 E N 0.805 121.005 120.200 -0.001 0.000 2.290 119 E HA 0.216 4.566 4.350 -0.001 0.000 0.277 119 E C -0.084 176.477 176.600 -0.065 0.000 1.035 119 E CA -0.287 56.109 56.400 -0.005 0.000 0.873 119 E CB 1.396 31.087 29.700 -0.017 0.000 1.029 119 E HN 0.201 nan 8.360 nan 0.000 0.419 120 G N 1.073 109.867 108.800 -0.010 0.000 2.511 120 G HA2 0.482 4.442 3.960 -0.001 0.000 0.318 120 G HA3 0.482 4.442 3.960 -0.001 0.000 0.318 120 G C -1.019 173.720 174.900 -0.267 0.000 1.210 120 G CA -0.487 44.561 45.100 -0.087 0.000 0.969 120 G HN 0.343 nan 8.290 nan 0.000 0.484 121 S N -0.471 114.959 115.700 -0.451 0.000 2.603 121 S HA 0.532 5.002 4.470 -0.001 0.000 0.274 121 S C -1.755 172.691 174.600 -0.258 0.000 1.168 121 S CA -0.557 57.375 58.200 -0.447 0.000 0.963 121 S CB 1.277 63.978 63.200 -0.831 0.000 1.078 121 S HN 0.922 nan 8.310 nan 0.000 0.477 122 L N 4.383 125.547 121.223 -0.098 0.000 2.385 122 L HA 0.747 5.086 4.340 -0.001 0.000 0.273 122 L C -0.866 176.014 176.870 0.018 0.000 0.990 122 L CA 0.070 54.900 54.840 -0.017 0.000 0.821 122 L CB 1.851 43.910 42.059 0.001 0.000 1.279 122 L HN 0.836 nan 8.230 nan 0.000 0.412 123 Q N 3.781 123.609 119.800 0.047 0.000 2.263 123 Q HA 0.664 5.003 4.340 -0.001 0.000 0.266 123 Q C -2.119 173.917 176.000 0.061 0.000 1.002 123 Q CA -0.654 55.188 55.803 0.065 0.000 0.790 123 Q CB 2.249 31.045 28.738 0.096 0.000 1.272 123 Q HN 0.596 nan 8.270 nan 0.000 0.435 124 V N 3.482 123.436 119.914 0.067 0.000 2.513 124 V HA 0.751 4.871 4.120 -0.001 0.000 0.299 124 V C 0.963 177.115 176.094 0.098 0.000 1.035 124 V CA 0.409 62.750 62.300 0.070 0.000 0.889 124 V CB 0.894 32.758 31.823 0.068 0.000 0.988 124 V HN 1.106 nan 8.190 nan 0.000 0.440 125 G N 4.179 113.056 108.800 0.127 0.000 2.611 125 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.301 125 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.301 125 G C 0.536 175.511 174.900 0.125 0.000 1.233 125 G CA 0.729 45.910 45.100 0.135 0.000 0.993 125 G HN 0.682 nan 8.290 nan 0.000 0.553 126 N N 2.238 120.997 118.700 0.098 0.000 2.204 126 N HA 0.121 4.860 4.740 -0.001 0.000 0.219 126 N C 0.872 176.425 175.510 0.073 0.000 1.151 126 N CA 0.813 53.914 53.050 0.084 0.000 0.867 126 N CB 0.359 38.887 38.487 0.070 0.000 1.043 126 N HN 0.853 nan 8.380 nan 0.000 0.516 127 E N 0.572 120.817 120.200 0.074 0.000 2.458 127 E HA 0.178 4.528 4.350 -0.001 0.000 0.264 127 E C -0.097 176.538 176.600 0.058 0.000 1.097 127 E CA -0.318 56.120 56.400 0.063 0.000 0.973 127 E CB 0.809 30.549 29.700 0.067 0.000 0.963 127 E HN -0.005 nan 8.360 nan 0.000 0.451 128 A N 3.661 126.508 122.820 0.046 0.000 2.477 128 A HA 0.266 4.586 4.320 -0.001 0.000 0.246 128 A C -2.096 175.511 177.584 0.039 0.000 1.078 128 A CA -1.270 50.791 52.037 0.041 0.000 0.770 128 A CB -0.256 18.762 19.000 0.030 0.000 1.011 128 A HN 0.547 nan 8.150 nan 0.000 0.494 129 P HA 0.055 nan 4.420 nan 0.000 0.264 129 P C -0.490 176.816 177.300 0.009 0.000 1.183 129 P CA 0.207 63.328 63.100 0.035 0.000 0.763 129 P CB 0.252 31.982 31.700 0.049 0.000 0.807 130 I N 3.168 123.735 120.570 -0.005 0.000 2.342 130 I HA 0.212 4.381 4.170 -0.001 0.000 0.291 130 I C 0.953 177.044 176.117 -0.044 0.000 1.010 130 I CA 0.088 61.376 61.300 -0.020 0.000 1.308 130 I CB 0.700 38.688 38.000 -0.019 0.000 1.400 130 I HN 0.363 nan 8.210 nan 0.000 0.488 131 T N 2.237 116.766 114.554 -0.042 0.000 2.912 131 T HA 0.931 5.280 4.350 -0.001 0.000 0.288 131 T C -0.104 174.569 174.700 -0.045 0.000 1.030 131 T CA -0.825 61.242 62.100 -0.055 0.000 1.020 131 T CB 2.579 71.422 68.868 -0.041 0.000 1.056 131 T HN 0.900 nan 8.240 nan 0.000 0.480 132 G N 0.001 108.776 108.800 -0.042 0.000 2.506 132 G HA2 0.571 4.531 3.960 -0.001 0.000 0.292 132 G HA3 0.571 4.531 3.960 -0.001 0.000 0.292 132 G C -1.633 173.264 174.900 -0.005 0.000 1.425 132 G CA -0.872 44.207 45.100 -0.035 0.000 0.788 132 G HN 0.852 nan 8.290 nan 0.000 0.490 133 S N -0.690 115.004 115.700 -0.011 0.000 2.536 133 S HA 0.730 5.199 4.470 -0.001 0.000 0.271 133 S C 0.146 174.741 174.600 -0.008 0.000 1.134 133 S CA -0.296 57.922 58.200 0.030 0.000 0.897 133 S CB 1.691 64.901 63.200 0.018 0.000 1.094 133 S HN 1.443 nan 8.310 nan 0.000 0.473 134 S N 2.185 117.913 115.700 0.046 0.000 2.614 134 S HA 0.537 5.007 4.470 -0.001 0.000 0.265 134 S C -2.871 171.727 174.600 -0.003 0.000 1.303 134 S CA -1.148 57.043 58.200 -0.014 0.000 1.000 134 S CB -0.379 62.861 63.200 0.066 0.000 0.935 134 S HN 0.363 nan 8.310 nan 0.000 0.551 135 P HA 0.121 nan 4.420 nan 0.000 0.266 135 P C -0.161 177.136 177.300 -0.005 0.000 1.195 135 P CA -0.484 62.606 63.100 -0.016 0.000 0.768 135 P CB 0.192 31.878 31.700 -0.023 0.000 0.838 136 L N 2.755 123.976 121.223 -0.004 0.000 2.573 136 L HA 0.204 4.544 4.340 -0.001 0.000 0.290 136 L C 1.264 178.133 176.870 -0.003 0.000 1.247 136 L CA 2.545 57.384 54.840 -0.002 0.000 0.876 136 L CB -0.903 41.154 42.059 -0.003 0.000 1.123 136 L HN 0.812 nan 8.230 nan 0.000 0.505 137 G N 2.499 111.298 108.800 -0.001 0.000 1.674 137 G HA2 0.071 4.030 3.960 -0.001 0.000 0.192 137 G HA3 0.071 4.030 3.960 -0.001 0.000 0.192 137 G C -0.216 174.682 174.900 -0.003 0.000 1.551 137 G CA 0.065 45.163 45.100 -0.002 0.000 1.320 137 G HN 1.188 nan 8.290 nan 0.000 0.432 138 A N 0.700 123.518 122.820 -0.004 0.000 2.401 138 A HA 0.632 4.952 4.320 -0.001 0.000 0.259 138 A C 1.227 178.806 177.584 -0.008 0.000 1.103 138 A CA 1.641 53.674 52.037 -0.006 0.000 0.789 138 A CB 0.404 19.399 19.000 -0.010 0.000 1.035 138 A HN 1.956 nan 8.150 nan 0.000 0.491 139 T N -0.820 113.725 114.554 -0.015 0.000 3.016 139 T HA 0.280 4.630 4.350 -0.001 0.000 0.271 139 T C 0.279 174.954 174.700 -0.041 0.000 0.968 139 T CA 0.047 62.133 62.100 -0.024 0.000 0.891 139 T CB -0.091 68.766 68.868 -0.019 0.000 1.149 139 T HN 0.668 nan 8.240 nan 0.000 0.524 140 Q N 0.860 120.640 119.800 -0.034 0.000 2.342 140 Q HA 0.633 4.972 4.340 -0.001 0.000 0.267 140 Q C -1.541 174.437 176.000 -0.038 0.000 1.038 140 Q CA -0.741 55.040 55.803 -0.037 0.000 0.832 140 Q CB 3.012 31.738 28.738 -0.020 0.000 1.323 140 Q HN 0.281 nan 8.270 nan 0.000 0.448 141 L N 2.998 124.194 121.223 -0.045 0.000 2.255 141 L HA 0.293 4.633 4.340 -0.001 0.000 0.289 141 L C -1.029 175.840 176.870 -0.001 0.000 1.046 141 L CA -0.568 54.252 54.840 -0.033 0.000 0.816 141 L CB 0.627 42.657 42.059 -0.048 0.000 1.197 141 L HN 0.583 nan 8.230 nan 0.000 0.427 142 D N 3.430 123.840 120.400 0.016 0.000 2.317 142 D HA 0.278 4.918 4.640 -0.001 0.000 0.252 142 D C -0.038 176.301 176.300 0.066 0.000 1.174 142 D CA 0.272 54.294 54.000 0.036 0.000 0.866 142 D CB 1.732 42.554 40.800 0.037 0.000 1.127 142 D HN 0.427 nan 8.370 nan 0.000 0.467 143 T N -0.204 114.391 114.554 0.067 0.000 2.840 143 T HA 0.140 4.490 4.350 -0.001 0.000 0.317 143 T C -0.276 174.472 174.700 0.081 0.000 1.401 143 T CA -0.750 61.407 62.100 0.095 0.000 1.028 143 T CB 1.454 70.383 68.868 0.102 0.000 1.317 143 T HN 0.251 nan 8.240 nan 0.000 0.495 144 D N 0.689 121.151 120.400 0.103 0.000 2.349 144 D HA 0.232 4.872 4.640 -0.001 0.000 0.215 144 D C 1.429 177.758 176.300 0.048 0.000 1.016 144 D CA 0.950 55.012 54.000 0.103 0.000 0.870 144 D CB -0.371 40.512 40.800 0.138 0.000 0.917 144 D HN 1.351 nan 8.370 nan 0.000 0.524 145 G N -0.288 108.511 108.800 -0.001 0.000 2.130 145 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.216 145 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.216 145 G C 0.341 175.127 174.900 -0.190 0.000 0.999 145 G CA -0.006 45.005 45.100 -0.150 0.000 0.686 145 G HN 0.765 nan 8.290 nan 0.000 0.515 146 A N -0.464 122.341 122.820 -0.025 0.000 2.388 146 A HA 0.808 5.128 4.320 -0.001 0.000 0.257 146 A C -0.053 177.452 177.584 -0.133 0.000 1.095 146 A CA 0.298 52.264 52.037 -0.120 0.000 0.791 146 A CB 1.150 20.146 19.000 -0.007 0.000 1.029 146 A HN 1.686 nan 8.150 nan 0.000 0.489 147 L N 2.088 123.107 121.223 -0.339 0.000 2.410 147 L HA 0.822 5.161 4.340 -0.001 0.000 0.270 147 L C -1.841 174.897 176.870 -0.221 0.000 0.983 147 L CA -0.268 54.509 54.840 -0.105 0.000 0.822 147 L CB 1.343 43.432 42.059 0.050 0.000 1.285 147 L HN 0.741 nan 8.230 nan 0.000 0.409 148 W N 5.599 127.073 121.300 0.290 0.000 2.632 148 W HA 0.707 5.366 4.660 -0.001 0.000 0.328 148 W C -1.211 175.463 176.519 0.258 0.000 1.044 148 W CA -0.649 56.861 57.345 0.275 0.000 1.225 148 W CB 1.594 31.186 29.460 0.220 0.000 1.396 148 W HN 0.330 nan 8.180 nan 0.000 0.499 149 L N 2.540 124.068 121.223 0.508 0.000 2.356 149 L HA 0.758 5.098 4.340 -0.001 0.000 0.277 149 L C 0.786 177.874 176.870 0.363 0.000 0.996 149 L CA 0.405 55.463 54.840 0.363 0.000 0.822 149 L CB 1.657 43.991 42.059 0.458 0.000 1.256 149 L HN 0.825 nan 8.230 nan 0.000 0.413 150 G N 2.465 111.308 108.800 0.072 0.000 2.205 150 G HA2 0.049 4.008 3.960 -0.001 0.000 0.261 150 G HA3 0.049 4.008 3.960 -0.001 0.000 0.261 150 G C 0.441 175.418 174.900 0.128 0.000 0.980 150 G CA 0.107 45.243 45.100 0.059 0.000 0.632 150 G HN 1.535 nan 8.290 nan 0.000 0.533 151 G N -1.521 107.372 108.800 0.154 0.000 2.324 151 G HA2 0.591 4.550 3.960 -0.001 0.000 0.293 151 G HA3 0.591 4.550 3.960 -0.001 0.000 0.293 151 G C -1.319 173.698 174.900 0.196 0.000 1.297 151 G CA 0.139 45.285 45.100 0.076 0.000 0.853 151 G HN 1.094 nan 8.290 nan 0.000 0.535 152 M N 0.706 120.373 119.600 0.111 0.000 2.324 152 M HA 0.375 4.855 4.480 -0.001 0.000 0.288 152 M C 0.857 176.983 176.300 -0.290 0.000 1.097 152 M CA -0.687 54.474 55.300 -0.231 0.000 0.928 152 M CB 2.083 34.344 32.600 -0.566 0.000 1.648 152 M HN 0.956 nan 8.290 nan 0.000 0.460 153 E N 3.407 123.254 120.200 -0.589 0.000 1.995 153 E HA -0.151 4.198 4.350 -0.001 0.000 0.207 153 E C -0.327 175.995 176.600 -0.465 0.000 1.016 153 E CA 1.736 57.826 56.400 -0.517 0.000 0.865 153 E CB 0.291 29.658 29.700 -0.555 0.000 0.797 153 E HN 0.678 nan 8.360 nan 0.000 0.491 154 R N -0.128 120.033 120.500 -0.565 0.000 2.641 154 R HA 0.523 4.862 4.340 -0.001 0.000 0.269 154 R C -0.658 175.367 176.300 -0.458 0.000 1.074 154 R CA 0.185 56.044 56.100 -0.401 0.000 1.133 154 R CB 0.516 30.620 30.300 -0.327 0.000 1.029 154 R HN 0.297 nan 8.270 nan 0.000 0.488 155 L N 0.710 121.729 121.223 -0.340 0.000 2.905 155 L HA 0.127 4.467 4.340 -0.001 0.000 0.260 155 L C -0.794 175.924 176.870 -0.254 0.000 0.933 155 L CA -0.263 54.363 54.840 -0.357 0.000 1.034 155 L CB 2.164 44.013 42.059 -0.351 0.000 1.550 155 L HN 0.930 nan 8.230 nan 0.000 0.480 156 S N 1.264 116.823 115.700 -0.235 0.000 2.484 156 S HA 0.268 4.738 4.470 -0.001 0.000 0.242 156 S C 0.227 174.730 174.600 -0.162 0.000 1.158 156 S CA -0.412 57.684 58.200 -0.174 0.000 1.162 156 S CB 0.670 63.798 63.200 -0.120 0.000 0.850 156 S HN 0.331 nan 8.310 nan 0.000 0.477 157 V N 0.387 120.191 119.914 -0.182 0.000 3.556 157 V HA 0.323 4.442 4.120 -0.001 0.000 0.287 157 V C 2.367 178.431 176.094 -0.050 0.000 1.422 157 V CA 0.670 62.897 62.300 -0.121 0.000 1.038 157 V CB -0.006 31.716 31.823 -0.167 0.000 0.850 157 V HN 0.631 nan 8.190 nan 0.000 0.437 158 A N -0.014 122.747 122.820 -0.098 0.000 1.986 158 A HA -0.253 4.067 4.320 -0.001 0.000 0.220 158 A C 1.686 179.428 177.584 0.264 0.000 1.171 158 A CA 2.294 54.330 52.037 -0.001 0.000 0.640 158 A CB -0.549 18.359 19.000 -0.153 0.000 0.811 158 A HN 0.785 nan 8.150 nan 0.000 0.451 159 H N -2.652 116.410 119.070 -0.013 0.000 3.233 159 H HA 0.151 4.706 4.556 -0.001 0.000 0.263 159 H C 1.438 176.763 175.328 -0.004 0.000 1.168 159 H CA 0.476 56.521 56.048 -0.005 0.000 1.159 159 H CB 0.421 30.178 29.762 -0.008 0.000 1.593 159 H HN 0.654 nan 8.280 nan 0.000 0.580 160 K N 0.688 121.141 120.400 0.088 0.000 2.367 160 K HA 0.242 4.561 4.320 -0.001 0.000 0.195 160 K C -0.003 176.611 176.600 0.022 0.000 1.060 160 K CA 0.222 56.535 56.287 0.044 0.000 1.022 160 K CB 0.970 33.478 32.500 0.015 0.000 0.894 160 K HN 0.053 nan 8.250 nan 0.000 0.540 161 L N 1.141 122.380 121.223 0.027 0.000 2.303 161 L HA 0.553 4.893 4.340 -0.001 0.000 0.256 161 L C -2.447 174.498 176.870 0.125 0.000 1.034 161 L CA -3.051 51.797 54.840 0.012 0.000 0.832 161 L CB 1.832 43.809 42.059 -0.137 0.000 1.403 161 L HN -0.140 nan 8.230 nan 0.000 0.419 162 P HA -0.002 nan 4.420 nan 0.000 0.266 162 P C 0.067 177.514 177.300 0.244 0.000 1.193 162 P CA -0.184 63.052 63.100 0.226 0.000 0.770 162 P CB 0.465 32.328 31.700 0.273 0.000 0.836 163 K N 2.189 122.668 120.400 0.132 0.000 2.127 163 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 163 K C 1.890 178.523 176.600 0.054 0.000 1.047 163 K CA 2.043 58.383 56.287 0.087 0.000 0.927 163 K CB -1.106 31.422 32.500 0.047 0.000 0.716 163 K HN 0.543 nan 8.250 nan 0.000 0.450 164 A N 0.588 123.408 122.820 0.000 0.000 1.927 164 A HA -0.222 4.098 4.320 -0.001 0.000 0.220 164 A C 1.968 179.431 177.584 -0.202 0.000 1.185 164 A CA 1.687 53.643 52.037 -0.135 0.000 0.639 164 A CB -0.996 17.855 19.000 -0.248 0.000 0.820 164 A HN 0.381 nan 8.150 nan 0.000 0.451 165 Y N -0.064 120.261 120.300 0.041 0.000 2.569 165 Y HA -0.056 4.494 4.550 -0.001 0.000 0.293 165 Y C 2.180 178.060 175.900 -0.035 0.000 1.144 165 Y CA 1.241 59.364 58.100 0.038 0.000 1.321 165 Y CB 0.028 38.532 38.460 0.072 0.000 0.982 165 Y HN 0.251 nan 8.280 nan 0.000 0.558 166 S N -1.520 114.217 115.700 0.061 0.000 2.629 166 S HA 0.131 4.600 4.470 -0.001 0.000 0.236 166 S C 0.285 174.876 174.600 -0.015 0.000 1.010 166 S CA -0.137 58.065 58.200 0.004 0.000 0.981 166 S CB 0.311 63.519 63.200 0.013 0.000 0.919 166 S HN 0.083 nan 8.310 nan 0.000 0.514 167 T N 2.107 116.645 114.554 -0.027 0.000 2.758 167 T HA 0.503 4.852 4.350 -0.001 0.000 0.285 167 T C 0.498 175.167 174.700 -0.052 0.000 0.981 167 T CA -0.557 61.519 62.100 -0.041 0.000 0.965 167 T CB 1.487 70.331 68.868 -0.040 0.000 0.927 167 T HN 0.242 nan 8.240 nan 0.000 0.448 168 G N 2.229 110.977 108.800 -0.086 0.000 2.340 168 G HA2 0.334 4.294 3.960 -0.001 0.000 0.245 168 G HA3 0.334 4.294 3.960 -0.001 0.000 0.245 168 G C -0.271 174.611 174.900 -0.030 0.000 1.294 168 G CA -0.419 44.614 45.100 -0.111 0.000 0.896 168 G HN 0.738 nan 8.290 nan 0.000 0.522 169 F N 3.124 123.000 119.950 -0.124 0.000 2.538 169 F HA 0.389 4.915 4.527 -0.001 0.000 0.371 169 F C 0.386 176.151 175.800 -0.058 0.000 1.087 169 F CA -0.371 57.551 58.000 -0.130 0.000 1.250 169 F CB 0.418 39.280 39.000 -0.230 0.000 1.110 169 F HN 0.246 nan 8.300 nan 0.000 0.570 170 I N 6.943 126.960 120.570 -0.921 0.000 2.359 170 I HA 0.622 4.791 4.170 -0.001 0.000 0.284 170 I C 0.276 175.706 176.117 -1.145 0.000 1.018 170 I CA -0.173 60.696 61.300 -0.719 0.000 1.173 170 I CB 0.755 38.526 38.000 -0.382 0.000 1.326 170 I HN 0.859 nan 8.210 nan 0.000 0.462 171 G N 4.629 112.894 108.800 -0.892 0.000 2.336 171 G HA2 0.310 4.270 3.960 -0.001 0.000 0.286 171 G HA3 0.310 4.270 3.960 -0.001 0.000 0.286 171 G C -1.924 173.041 174.900 0.107 0.000 1.269 171 G CA -0.465 44.345 45.100 -0.482 0.000 0.873 171 G HN 0.484 nan 8.290 nan 0.000 0.494 172 c N -0.199 118.529 118.600 0.213 0.000 2.634 172 c HA 0.880 5.449 4.570 -0.001 0.000 0.313 172 c C -0.045 174.310 174.090 0.442 0.000 1.198 172 c CA -0.367 56.176 56.329 0.356 0.000 1.605 172 c CB 0.540 43.156 42.510 0.177 0.000 2.196 172 c HN 0.615 nan 8.230 nan 0.000 0.486 173 I N 2.672 123.584 120.570 0.570 0.000 2.647 173 I HA 0.697 4.867 4.170 -0.001 0.000 0.295 173 I C -0.373 176.008 176.117 0.440 0.000 1.078 173 I CA -0.526 61.042 61.300 0.448 0.000 1.048 173 I CB 2.000 40.124 38.000 0.207 0.000 1.239 173 I HN 0.820 nan 8.210 nan 0.000 0.421 174 R N 2.421 123.107 120.500 0.310 0.000 2.710 174 R HA 0.431 4.771 4.340 -0.001 0.000 0.270 174 R C -1.603 174.749 176.300 0.087 0.000 1.021 174 R CA -0.712 55.469 56.100 0.135 0.000 0.889 174 R CB 1.433 31.692 30.300 -0.068 0.000 1.243 174 R HN 0.503 nan 8.270 nan 0.000 0.464 175 D N 0.374 120.809 120.400 0.059 0.000 2.737 175 D HA -0.112 4.527 4.640 -0.001 0.000 0.238 175 D C -0.561 175.786 176.300 0.078 0.000 1.157 175 D CA 0.792 54.828 54.000 0.059 0.000 0.694 175 D CB -0.965 39.862 40.800 0.044 0.000 1.021 175 D HN 0.345 nan 8.370 nan 0.000 0.420 176 V N 1.594 121.545 119.914 0.062 0.000 2.488 176 V HA 0.251 4.370 4.120 -0.001 0.000 0.277 176 V C 0.806 176.923 176.094 0.038 0.000 1.046 176 V CA -0.352 61.975 62.300 0.046 0.000 0.986 176 V CB 1.330 33.155 31.823 0.003 0.000 0.989 176 V HN 0.133 nan 8.190 nan 0.000 0.475 177 I N 5.944 126.556 120.570 0.069 0.000 2.418 177 I HA 0.458 4.627 4.170 -0.001 0.000 0.287 177 I C -0.292 175.874 176.117 0.081 0.000 1.008 177 I CA -0.697 60.633 61.300 0.050 0.000 1.104 177 I CB 1.649 39.681 38.000 0.054 0.000 1.264 177 I HN 0.226 nan 8.210 nan 0.000 0.438 178 V N 5.312 125.247 119.914 0.036 0.000 2.378 178 V HA 0.354 4.474 4.120 -0.001 0.000 0.288 178 V C -0.198 175.852 176.094 -0.073 0.000 1.016 178 V CA -0.525 61.799 62.300 0.040 0.000 0.840 178 V CB 1.272 33.153 31.823 0.096 0.000 0.994 178 V HN 0.788 nan 8.190 nan 0.000 0.431 179 D N 4.384 124.691 120.400 -0.155 0.000 2.723 179 D HA -0.198 4.441 4.640 -0.001 0.000 0.236 179 D C 1.175 177.371 176.300 -0.174 0.000 1.138 179 D CA 1.198 55.088 54.000 -0.183 0.000 0.676 179 D CB -0.513 40.194 40.800 -0.156 0.000 1.069 179 D HN 0.945 nan 8.370 nan 0.000 0.430 180 R N -3.364 117.047 120.500 -0.148 0.000 3.590 180 R HA -0.291 4.049 4.340 -0.001 0.000 0.463 180 R C 0.637 176.887 176.300 -0.083 0.000 0.657 180 R CA 1.761 57.786 56.100 -0.125 0.000 1.512 180 R CB -1.167 29.039 30.300 -0.157 0.000 2.154 180 R HN 0.371 nan 8.270 nan 0.000 0.409 181 Q N 2.319 122.070 119.800 -0.081 0.000 2.290 181 Q HA 0.260 4.600 4.340 -0.001 0.000 0.259 181 Q C -0.653 175.297 176.000 -0.083 0.000 0.941 181 Q CA -0.374 55.382 55.803 -0.078 0.000 0.912 181 Q CB 1.463 30.148 28.738 -0.088 0.000 1.244 181 Q HN 0.170 nan 8.270 nan 0.000 0.441 182 E N 3.441 123.593 120.200 -0.079 0.000 2.415 182 E HA 0.054 4.404 4.350 -0.001 0.000 0.263 182 E C -1.159 175.317 176.600 -0.208 0.000 0.995 182 E CA -0.253 56.103 56.400 -0.073 0.000 0.915 182 E CB 0.468 30.177 29.700 0.016 0.000 0.951 182 E HN 0.588 nan 8.360 nan 0.000 0.449 183 L N 6.181 127.315 121.223 -0.148 0.000 2.257 183 L HA 0.201 4.541 4.340 -0.001 0.000 0.290 183 L C -0.871 175.941 176.870 -0.096 0.000 1.044 183 L CA -0.229 54.477 54.840 -0.224 0.000 0.810 183 L CB 0.794 42.705 42.059 -0.246 0.000 1.193 183 L HN 0.583 nan 8.230 nan 0.000 0.425 184 H N 6.125 125.184 119.070 -0.018 0.000 3.067 184 H HA 0.137 4.693 4.556 -0.001 0.000 0.265 184 H C 1.109 176.490 175.328 0.088 0.000 1.234 184 H CA -0.448 55.623 56.048 0.038 0.000 1.452 184 H CB 0.562 30.359 29.762 0.059 0.000 1.527 184 H HN 0.685 nan 8.280 nan 0.000 0.486 185 L N 2.312 123.653 121.223 0.197 0.000 2.051 185 L HA -0.255 4.085 4.340 -0.001 0.000 0.214 185 L C 1.828 178.901 176.870 0.339 0.000 1.076 185 L CA 1.051 56.047 54.840 0.259 0.000 0.758 185 L CB -0.311 41.885 42.059 0.228 0.000 0.890 185 L HN 0.478 nan 8.230 nan 0.000 0.433 186 V N -1.153 118.898 119.914 0.228 0.000 2.374 186 V HA -0.104 4.015 4.120 -0.001 0.000 0.241 186 V C 2.353 178.544 176.094 0.160 0.000 1.034 186 V CA 1.223 63.620 62.300 0.162 0.000 1.037 186 V CB -0.287 31.605 31.823 0.115 0.000 0.682 186 V HN 0.334 nan 8.190 nan 0.000 0.463 187 E N 0.201 120.504 120.200 0.171 0.000 2.274 187 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 187 E C 1.483 178.195 176.600 0.188 0.000 0.996 187 E CA 0.912 57.402 56.400 0.151 0.000 0.840 187 E CB -0.138 29.637 29.700 0.124 0.000 0.772 187 E HN 0.580 nan 8.360 nan 0.000 0.491 188 D N 0.356 120.923 120.400 0.279 0.000 2.354 188 D HA 0.081 4.720 4.640 -0.001 0.000 0.209 188 D C 0.493 176.975 176.300 0.303 0.000 1.015 188 D CA 0.120 54.303 54.000 0.306 0.000 0.867 188 D CB 0.062 41.052 40.800 0.317 0.000 0.933 188 D HN 0.009 nan 8.370 nan 0.000 0.520 189 A N 0.362 123.294 122.820 0.185 0.000 2.483 189 A HA 0.232 4.552 4.320 -0.001 0.000 0.238 189 A C 1.089 178.587 177.584 -0.143 0.000 1.070 189 A CA 0.094 51.994 52.037 -0.228 0.000 0.770 189 A CB 0.340 19.249 19.000 -0.151 0.000 1.008 189 A HN 0.180 nan 8.150 nan 0.000 0.497 190 L N 0.853 121.946 121.223 -0.217 0.000 2.547 190 L HA 0.053 4.392 4.340 -0.001 0.000 0.218 190 L C 1.519 178.339 176.870 -0.083 0.000 1.048 190 L CA 0.509 55.281 54.840 -0.113 0.000 0.859 190 L CB -0.363 41.630 42.059 -0.111 0.000 1.128 190 L HN 0.881 nan 8.230 nan 0.000 0.483 191 N N -0.160 118.483 118.700 -0.095 0.000 2.421 191 N HA -0.130 4.609 4.740 -0.001 0.000 0.201 191 N C 0.204 175.692 175.510 -0.036 0.000 1.198 191 N CA 0.105 53.128 53.050 -0.046 0.000 0.838 191 N CB -0.708 37.767 38.487 -0.019 0.000 1.011 191 N HN 0.203 nan 8.380 nan 0.000 0.463 192 N N 1.308 119.983 118.700 -0.041 0.000 2.629 192 N HA -0.107 4.633 4.740 -0.001 0.000 0.278 192 N C -2.359 173.138 175.510 -0.022 0.000 1.102 192 N CA 0.309 53.343 53.050 -0.027 0.000 0.759 192 N CB -0.179 38.297 38.487 -0.018 0.000 0.911 192 N HN 0.403 nan 8.380 nan 0.000 0.553 193 P HA 0.252 nan 4.420 nan 0.000 0.280 193 P C -0.609 176.673 177.300 -0.030 0.000 1.272 193 P CA -0.266 62.825 63.100 -0.015 0.000 0.819 193 P CB 0.586 32.277 31.700 -0.014 0.000 1.122 194 T N 1.934 116.470 114.554 -0.030 0.000 2.776 194 T HA 0.227 4.577 4.350 -0.001 0.000 0.292 194 T C 0.572 175.217 174.700 -0.093 0.000 0.921 194 T CA -0.198 61.874 62.100 -0.046 0.000 1.038 194 T CB -0.580 68.270 68.868 -0.029 0.000 0.910 194 T HN 0.162 nan 8.240 nan 0.000 0.536 195 I N 4.622 125.125 120.570 -0.113 0.000 2.471 195 I HA 0.199 4.368 4.170 -0.001 0.000 0.286 195 I C 0.017 175.981 176.117 -0.254 0.000 1.079 195 I CA -0.382 60.802 61.300 -0.193 0.000 1.398 195 I CB 0.353 38.239 38.000 -0.190 0.000 1.403 195 I HN 0.412 nan 8.210 nan 0.000 0.530 196 L N 7.054 128.109 121.223 -0.279 0.000 2.365 196 L HA 0.411 4.750 4.340 -0.001 0.000 0.273 196 L C 0.210 176.934 176.870 -0.244 0.000 1.000 196 L CA -0.499 54.208 54.840 -0.223 0.000 0.819 196 L CB 1.408 43.402 42.059 -0.109 0.000 1.284 196 L HN 0.406 nan 8.230 nan 0.000 0.418 197 H N 0.231 119.322 119.070 0.036 0.000 2.483 197 H HA 0.305 4.861 4.556 -0.001 0.000 0.338 197 H C -0.325 175.060 175.328 0.095 0.000 1.152 197 H CA -0.541 55.549 56.048 0.069 0.000 1.264 197 H CB 2.052 31.850 29.762 0.061 0.000 1.510 197 H HN 0.677 nan 8.280 nan 0.000 0.530 198 c N 0.000 118.769 118.600 0.282 0.000 2.653 198 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 198 c CA 0.000 56.480 56.329 0.252 0.000 1.963 198 c CB 0.000 42.727 42.510 0.362 0.000 2.134 198 c HN 0.000 nan 8.230 nan 0.000 0.568