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 3cr7_1_A DATA FIRST_RESID 24 DATA SEQUENCE RGLTIWLTGL SASGKSTLAV ELEHQLVRDR RVHAYRLDGD NIRFGLNKDL DATA SEQUENCE GFSEADRNEN IRRIAEVAKL FADSNSIAIT SFISPYRKDR DTARQLHEVX DATA SEQUENCE XXXXXTGLPF VEVYVDVPVE VAEQRDPKGL YKKAREGVIK EFTGISAPYE DATA SEQUENCE APANPEVHVK NYELPVQDAV KQIIDYLDTK GYLPA 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 24 R HA 0.000 nan 4.340 nan 0.000 0.208 24 R C 0.000 176.352 176.300 0.087 0.000 0.893 24 R CA 0.000 56.152 56.100 0.087 0.000 0.921 24 R CB 0.000 30.362 30.300 0.104 0.000 0.687 25 G N 1.068 109.914 108.800 0.077 0.000 2.415 25 G HA2 0.830 4.790 3.960 -0.000 0.000 0.327 25 G HA3 0.830 4.790 3.960 -0.000 0.000 0.327 25 G C -0.126 174.804 174.900 0.051 0.000 1.182 25 G CA -0.018 45.130 45.100 0.080 0.000 0.924 25 G HN 1.720 nan 8.290 nan 0.000 0.470 26 L N -1.096 120.150 121.223 0.038 0.000 2.502 26 L HA 0.904 5.244 4.340 -0.000 0.000 0.253 26 L C -0.513 176.397 176.870 0.067 0.000 1.070 26 L CA -1.080 53.764 54.840 0.007 0.000 0.871 26 L CB 1.772 43.705 42.059 -0.209 0.000 1.487 26 L HN 0.314 nan 8.230 nan 0.000 0.408 27 T N 1.347 115.932 114.554 0.051 0.000 2.807 27 T HA 0.660 5.010 4.350 -0.000 0.000 0.279 27 T C -0.484 174.109 174.700 -0.178 0.000 0.993 27 T CA -0.117 61.989 62.100 0.010 0.000 0.970 27 T CB 0.964 69.872 68.868 0.068 0.000 0.950 27 T HN 0.411 nan 8.240 nan 0.000 0.441 28 I N 3.370 123.867 120.570 -0.122 0.000 2.330 28 I HA 0.298 4.468 4.170 -0.000 0.000 0.286 28 I C -0.574 175.465 176.117 -0.131 0.000 1.025 28 I CA -0.690 60.523 61.300 -0.144 0.000 1.197 28 I CB 0.897 38.851 38.000 -0.076 0.000 1.358 28 I HN 0.497 nan 8.210 nan 0.000 0.467 29 W N 9.028 130.079 121.300 -0.416 0.000 2.278 29 W HA 0.472 5.132 4.660 -0.000 0.000 0.317 29 W C -1.570 174.864 176.519 -0.142 0.000 1.030 29 W CA -0.721 56.435 57.345 -0.314 0.000 1.334 29 W CB 1.059 30.183 29.460 -0.559 0.000 1.215 29 W HN 0.321 nan 8.180 nan 0.000 0.405 30 L N 5.551 126.635 121.223 -0.231 0.000 2.312 30 L HA 0.447 4.787 4.340 -0.000 0.000 0.281 30 L C 0.611 177.453 176.870 -0.047 0.000 1.070 30 L CA -0.116 54.670 54.840 -0.090 0.000 0.805 30 L CB 1.552 43.524 42.059 -0.144 0.000 1.174 30 L HN 0.250 nan 8.230 nan 0.000 0.434 31 T N 1.559 116.221 114.554 0.180 0.000 2.921 31 T HA 0.809 5.159 4.350 -0.000 0.000 0.297 31 T C -0.563 174.331 174.700 0.323 0.000 1.013 31 T CA -0.189 62.094 62.100 0.305 0.000 0.990 31 T CB 1.557 70.702 68.868 0.462 0.000 1.023 31 T HN 0.932 nan 8.240 nan 0.000 0.447 32 G N 3.059 111.980 108.800 0.202 0.000 2.338 32 G HA2 0.435 4.395 3.960 -0.000 0.000 0.295 32 G HA3 0.435 4.395 3.960 -0.000 0.000 0.295 32 G C -1.292 173.450 174.900 -0.262 0.000 1.461 32 G CA -0.964 44.108 45.100 -0.046 0.000 0.817 32 G HN 0.888 nan 8.290 nan 0.000 0.556 33 L N 0.717 121.690 121.223 -0.416 0.000 2.472 33 L HA 0.320 4.660 4.340 -0.000 0.000 0.273 33 L C 1.553 178.372 176.870 -0.085 0.000 1.254 33 L CA -0.093 54.593 54.840 -0.258 0.000 0.823 33 L CB 0.362 42.337 42.059 -0.139 0.000 1.096 33 L HN 0.756 nan 8.230 nan 0.000 0.521 34 S N 0.441 116.127 115.700 -0.024 0.000 2.565 34 S HA 0.466 4.936 4.470 -0.000 0.000 0.276 34 S C 0.687 175.388 174.600 0.168 0.000 1.326 34 S CA -0.272 57.948 58.200 0.033 0.000 1.045 34 S CB 1.425 64.611 63.200 -0.023 0.000 0.918 34 S HN 1.208 nan 8.310 nan 0.000 0.505 35 A N 1.298 124.178 122.820 0.099 0.000 2.952 35 A HA -0.181 4.139 4.320 -0.000 0.000 0.252 35 A C 1.516 179.123 177.584 0.037 0.000 1.323 35 A CA 0.963 53.056 52.037 0.093 0.000 0.957 35 A CB -2.793 16.322 19.000 0.192 0.000 1.130 35 A HN 1.988 nan 8.150 nan 0.000 0.799 36 S N -1.671 114.034 115.700 0.008 0.000 2.501 36 S HA 0.426 4.896 4.470 -0.000 0.000 0.220 36 S C 2.071 176.658 174.600 -0.022 0.000 0.997 36 S CA 1.344 59.534 58.200 -0.016 0.000 0.919 36 S CB 0.252 63.425 63.200 -0.045 0.000 0.778 36 S HN 2.537 nan 8.310 nan 0.000 0.523 37 G N 1.468 110.249 108.800 -0.032 0.000 2.135 37 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.183 37 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.183 37 G C 0.577 175.436 174.900 -0.067 0.000 1.004 37 G CA 0.176 45.249 45.100 -0.045 0.000 0.677 37 G HN 0.482 nan 8.290 nan 0.000 0.512 38 K N 0.722 121.074 120.400 -0.081 0.000 1.977 38 K HA -0.103 4.217 4.320 -0.000 0.000 0.218 38 K C 2.651 179.167 176.600 -0.140 0.000 1.051 38 K CA 1.945 58.166 56.287 -0.112 0.000 0.953 38 K CB -0.449 31.970 32.500 -0.136 0.000 0.727 38 K HN 0.322 nan 8.250 nan 0.000 0.445 39 S N 0.918 116.522 115.700 -0.160 0.000 2.387 39 S HA -0.171 4.298 4.470 -0.000 0.000 0.230 39 S C 2.093 176.610 174.600 -0.139 0.000 1.035 39 S CA 1.946 60.038 58.200 -0.179 0.000 1.014 39 S CB -0.662 62.431 63.200 -0.177 0.000 0.836 39 S HN 0.352 nan 8.310 nan 0.000 0.466 40 T N 2.996 117.486 114.554 -0.107 0.000 2.708 40 T HA 0.028 4.378 4.350 -0.000 0.000 0.266 40 T C 1.757 176.407 174.700 -0.083 0.000 1.037 40 T CA 1.008 63.056 62.100 -0.087 0.000 1.146 40 T CB -0.489 68.339 68.868 -0.067 0.000 0.865 40 T HN 0.255 nan 8.240 nan 0.000 0.435 41 L N 0.627 121.800 121.223 -0.083 0.000 2.042 41 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 41 L C 3.053 179.873 176.870 -0.084 0.000 1.076 41 L CA 1.319 56.115 54.840 -0.073 0.000 0.749 41 L CB -0.808 41.208 42.059 -0.071 0.000 0.893 41 L HN 0.279 nan 8.230 nan 0.000 0.432 42 A N 0.006 122.755 122.820 -0.119 0.000 1.834 42 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 42 A C 2.291 179.805 177.584 -0.117 0.000 1.203 42 A CA 2.140 54.092 52.037 -0.141 0.000 0.621 42 A CB -1.121 17.757 19.000 -0.204 0.000 0.841 42 A HN 0.158 nan 8.150 nan 0.000 0.446 43 V N 0.122 119.961 119.914 -0.125 0.000 2.277 43 V HA -0.321 3.799 4.120 -0.000 0.000 0.253 43 V C 2.663 178.725 176.094 -0.054 0.000 1.067 43 V CA 2.745 64.982 62.300 -0.104 0.000 1.047 43 V CB -0.809 30.945 31.823 -0.115 0.000 0.649 43 V HN 0.718 nan 8.190 nan 0.000 0.447 44 E N -0.560 119.612 120.200 -0.047 0.000 2.216 44 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 44 E C 1.946 178.549 176.600 0.005 0.000 0.988 44 E CA 0.650 57.045 56.400 -0.009 0.000 0.834 44 E CB -0.254 29.433 29.700 -0.021 0.000 0.772 44 E HN 0.555 nan 8.360 nan 0.000 0.479 45 L N 0.327 121.538 121.223 -0.020 0.000 2.093 45 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 45 L C 2.318 179.186 176.870 -0.003 0.000 1.085 45 L CA 1.735 56.567 54.840 -0.014 0.000 0.755 45 L CB -0.227 41.813 42.059 -0.031 0.000 0.904 45 L HN 0.265 nan 8.230 nan 0.000 0.435 46 E N -0.900 119.295 120.200 -0.007 0.000 2.028 46 E HA -0.326 4.024 4.350 -0.000 0.000 0.191 46 E C 2.066 178.692 176.600 0.043 0.000 0.988 46 E CA 1.354 57.755 56.400 0.003 0.000 0.799 46 E CB -0.174 29.513 29.700 -0.022 0.000 0.755 46 E HN 0.518 nan 8.360 nan 0.000 0.447 47 H N 0.376 119.415 119.070 -0.052 0.000 2.423 47 H HA -0.027 4.529 4.556 -0.000 0.000 0.297 47 H C 1.845 177.153 175.328 -0.033 0.000 1.075 47 H CA 1.786 57.808 56.048 -0.044 0.000 1.342 47 H CB 0.123 29.859 29.762 -0.044 0.000 1.395 47 H HN 0.217 nan 8.280 nan 0.000 0.530 48 Q N -0.698 119.110 119.800 0.013 0.000 2.451 48 Q HA 0.046 4.386 4.340 -0.000 0.000 0.206 48 Q C 1.621 177.599 176.000 -0.038 0.000 0.947 48 Q CA 0.168 55.955 55.803 -0.027 0.000 0.937 48 Q CB 0.230 28.970 28.738 0.002 0.000 1.025 48 Q HN 0.477 nan 8.270 nan 0.000 0.511 49 L N -0.688 120.516 121.223 -0.032 0.000 2.221 49 L HA -0.008 4.332 4.340 -0.000 0.000 0.202 49 L C 1.605 178.448 176.870 -0.045 0.000 1.074 49 L CA 0.399 55.226 54.840 -0.020 0.000 0.795 49 L CB 0.418 42.478 42.059 0.002 0.000 0.960 49 L HN 0.156 nan 8.230 nan 0.000 0.458 50 V N -2.904 116.960 119.914 -0.084 0.000 3.620 50 V HA 0.060 4.180 4.120 -0.000 0.000 0.286 50 V C 1.841 177.832 176.094 -0.171 0.000 1.288 50 V CA 0.430 62.661 62.300 -0.114 0.000 1.178 50 V CB -0.533 31.210 31.823 -0.133 0.000 0.986 50 V HN 0.378 nan 8.190 nan 0.000 0.431 51 R N 0.338 120.731 120.500 -0.179 0.000 2.221 51 R HA 0.141 4.481 4.340 -0.000 0.000 0.195 51 R C 0.872 177.113 176.300 -0.098 0.000 0.956 51 R CA 1.041 57.029 56.100 -0.187 0.000 1.064 51 R CB 0.462 30.626 30.300 -0.227 0.000 1.049 51 R HN 0.461 nan 8.270 nan 0.000 0.534 52 D N -0.921 119.438 120.400 -0.068 0.000 2.525 52 D HA 0.137 4.777 4.640 -0.000 0.000 0.231 52 D C 0.515 176.802 176.300 -0.022 0.000 1.216 52 D CA -0.021 53.955 54.000 -0.039 0.000 0.813 52 D CB 0.933 41.714 40.800 -0.032 0.000 1.108 52 D HN 0.074 nan 8.370 nan 0.000 0.524 53 R N -0.487 120.001 120.500 -0.020 0.000 2.637 53 R HA 0.256 4.596 4.340 -0.000 0.000 0.262 53 R C 0.683 176.985 176.300 0.003 0.000 0.959 53 R CA 0.391 56.491 56.100 -0.000 0.000 1.061 53 R CB -0.746 29.562 30.300 0.013 0.000 1.610 53 R HN 0.007 nan 8.270 nan 0.000 0.548 54 R N 1.467 121.957 120.500 -0.017 0.000 3.022 54 R HA -0.108 4.232 4.340 -0.000 0.000 0.248 54 R C 0.063 176.375 176.300 0.020 0.000 0.874 54 R CA 1.128 57.217 56.100 -0.019 0.000 0.626 54 R CB -3.353 nan 30.300 nan 0.000 1.255 54 R HN 0.095 nan 8.270 nan 0.000 0.496 55 V N 1.642 121.573 119.914 0.028 0.000 2.973 55 V HA 0.508 4.628 4.120 -0.000 0.000 0.314 55 V C 1.037 177.180 176.094 0.081 0.000 1.066 55 V CA -1.378 60.972 62.300 0.083 0.000 1.021 55 V CB 1.832 33.709 31.823 0.089 0.000 1.076 55 V HN 0.711 nan 8.190 nan 0.000 0.462 56 H N 1.063 120.169 119.070 0.059 0.000 2.629 56 H HA 0.607 5.162 4.556 -0.000 0.000 0.357 56 H C -0.037 175.343 175.328 0.087 0.000 1.121 56 H CA 0.498 56.592 56.048 0.078 0.000 1.406 56 H CB 1.562 31.378 29.762 0.091 0.000 1.456 56 H HN 0.887 nan 8.280 nan 0.000 0.579 57 A N 3.989 126.902 122.820 0.157 0.000 2.488 57 A HA 0.387 4.707 4.320 -0.000 0.000 0.295 57 A C -1.932 175.737 177.584 0.141 0.000 1.045 57 A CA -0.569 51.539 52.037 0.119 0.000 0.703 57 A CB 1.287 20.313 19.000 0.042 0.000 1.271 57 A HN 0.701 nan 8.150 nan 0.000 0.400 58 Y N 1.267 121.515 120.300 -0.087 0.000 2.621 58 Y HA 0.826 5.376 4.550 0.000 0.000 0.334 58 Y C 0.095 175.826 175.900 -0.281 0.000 1.074 58 Y CA -0.910 57.057 58.100 -0.222 0.000 1.149 58 Y CB 1.696 39.902 38.460 -0.423 0.000 1.302 58 Y HN 0.797 nan 8.280 nan 0.000 0.501 59 R N 4.411 124.334 120.500 -0.962 0.000 2.508 59 R HA 0.463 4.802 4.340 -0.000 0.000 0.283 59 R C -2.590 173.257 176.300 -0.756 0.000 1.120 59 R CA -0.485 55.226 56.100 -0.648 0.000 0.958 59 R CB 0.913 30.917 30.300 -0.494 0.000 1.215 59 R HN 0.757 nan 8.270 nan 0.000 0.427 60 L N 5.259 126.208 121.223 -0.457 0.000 2.319 60 L HA 0.525 4.865 4.340 -0.000 0.000 0.281 60 L C -0.623 176.003 176.870 -0.407 0.000 1.005 60 L CA -0.645 54.030 54.840 -0.274 0.000 0.828 60 L CB 1.500 43.561 42.059 0.002 0.000 1.227 60 L HN 0.792 nan 8.230 nan 0.000 0.415 61 D N 1.582 121.731 120.400 -0.419 0.000 3.344 61 D HA 0.225 4.865 4.640 -0.000 0.000 0.308 61 D C 1.078 177.219 176.300 -0.265 0.000 1.356 61 D CA 0.006 53.521 54.000 -0.809 0.000 0.998 61 D CB 0.291 40.641 40.800 -0.751 0.000 1.370 61 D HN 0.282 nan 8.370 nan 0.000 0.610 62 G N -0.424 108.237 108.800 -0.231 0.000 2.469 62 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 62 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 62 G C 0.778 175.668 174.900 -0.017 0.000 1.150 62 G CA 1.715 46.824 45.100 0.015 0.000 0.763 62 G HN 0.525 nan 8.290 nan 0.000 0.561 63 D N 0.952 121.280 120.400 -0.120 0.000 2.084 63 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 63 D C 2.350 178.637 176.300 -0.022 0.000 0.985 63 D CA 0.982 54.882 54.000 -0.166 0.000 0.826 63 D CB -0.578 40.120 40.800 -0.169 0.000 0.978 63 D HN 0.163 nan 8.370 nan 0.000 0.456 64 N N -0.093 118.613 118.700 0.011 0.000 2.061 64 N HA -0.108 4.632 4.740 -0.000 0.000 0.193 64 N C 1.620 177.226 175.510 0.161 0.000 1.030 64 N CA 0.872 53.980 53.050 0.095 0.000 0.856 64 N CB -0.115 38.418 38.487 0.077 0.000 1.023 64 N HN 0.182 nan 8.380 nan 0.000 0.424 65 I N -0.454 120.230 120.570 0.190 0.000 2.947 65 I HA 0.104 4.274 4.170 -0.000 0.000 0.263 65 I C 1.899 178.129 176.117 0.188 0.000 1.130 65 I CA 0.357 61.783 61.300 0.211 0.000 1.448 65 I CB 0.122 38.292 38.000 0.283 0.000 1.222 65 I HN -0.064 nan 8.210 nan 0.000 0.453 66 R N -0.580 120.056 120.500 0.226 0.000 2.236 66 R HA 0.030 4.370 4.340 -0.000 0.000 0.208 66 R C 1.256 177.784 176.300 0.380 0.000 1.036 66 R CA 0.820 57.060 56.100 0.234 0.000 1.001 66 R CB 0.003 30.445 30.300 0.236 0.000 0.896 66 R HN 0.196 nan 8.270 nan 0.000 0.464 67 F N -0.855 119.135 119.950 0.067 0.000 2.749 67 F HA 0.249 4.776 4.527 -0.000 0.000 0.300 67 F C 1.648 177.477 175.800 0.049 0.000 1.103 67 F CA -0.112 57.921 58.000 0.054 0.000 1.342 67 F CB 0.361 39.393 39.000 0.053 0.000 1.098 67 F HN -0.028 nan 8.300 nan 0.000 0.586 68 G N -0.806 108.126 108.800 0.219 0.000 2.694 68 G HA2 0.101 4.061 3.960 -0.000 0.000 0.212 68 G HA3 0.101 4.061 3.960 -0.000 0.000 0.212 68 G C 1.291 176.247 174.900 0.093 0.000 2.030 68 G CA -0.063 45.121 45.100 0.140 0.000 0.731 68 G HN 0.034 nan 8.290 nan 0.000 0.795 69 L N 0.557 121.837 121.223 0.096 0.000 2.051 69 L HA -0.069 4.271 4.340 -0.000 0.000 0.214 69 L C 0.877 177.772 176.870 0.042 0.000 1.076 69 L CA 1.423 56.303 54.840 0.067 0.000 0.758 69 L CB -0.252 41.856 42.059 0.080 0.000 0.890 69 L HN 0.329 nan 8.230 nan 0.000 0.433 70 N N -0.743 117.984 118.700 0.045 0.000 2.635 70 N HA 0.028 4.768 4.740 -0.000 0.000 0.307 70 N C 0.652 176.168 175.510 0.010 0.000 1.433 70 N CA -0.159 52.895 53.050 0.006 0.000 0.973 70 N CB 0.585 39.052 38.487 -0.033 0.000 1.304 70 N HN 0.194 nan 8.380 nan 0.000 0.507 71 K N 0.571 120.981 120.400 0.016 0.000 2.323 71 K HA -0.027 4.293 4.320 -0.000 0.000 0.197 71 K C 0.862 177.453 176.600 -0.016 0.000 1.043 71 K CA 0.716 57.008 56.287 0.007 0.000 0.997 71 K CB 0.394 32.891 32.500 -0.006 0.000 0.807 71 K HN 0.314 nan 8.250 nan 0.000 0.497 72 D N 0.381 120.771 120.400 -0.017 0.000 2.340 72 D HA -0.046 4.594 4.640 -0.000 0.000 0.220 72 D C 0.243 176.527 176.300 -0.028 0.000 1.039 72 D CA 0.148 54.136 54.000 -0.020 0.000 0.866 72 D CB 0.084 40.874 40.800 -0.016 0.000 0.913 72 D HN 0.119 nan 8.370 nan 0.000 0.523 73 L N 0.571 121.767 121.223 -0.045 0.000 2.313 73 L HA 0.594 4.934 4.340 -0.000 0.000 0.283 73 L C 1.066 177.859 176.870 -0.128 0.000 1.013 73 L CA -0.975 53.816 54.840 -0.082 0.000 0.816 73 L CB 2.150 44.144 42.059 -0.108 0.000 1.236 73 L HN -0.074 nan 8.230 nan 0.000 0.419 74 G N 1.204 109.942 108.800 -0.103 0.000 2.975 74 G HA2 0.310 4.270 3.960 -0.000 0.000 0.159 74 G HA3 0.310 4.270 3.960 -0.000 0.000 0.159 74 G C -0.166 174.552 174.900 -0.305 0.000 1.525 74 G CA -0.049 45.002 45.100 -0.081 0.000 1.075 74 G HN 0.468 nan 8.290 nan 0.000 0.574 75 F N 0.778 120.760 119.950 0.054 0.000 2.735 75 F HA 0.295 4.822 4.527 -0.000 0.000 0.308 75 F C 1.516 177.357 175.800 0.068 0.000 1.112 75 F CA -0.383 57.652 58.000 0.058 0.000 1.235 75 F CB 0.551 39.580 39.000 0.050 0.000 1.027 75 F HN 0.304 nan 8.300 nan 0.000 0.528 76 S N -0.711 115.087 115.700 0.163 0.000 2.608 76 S HA 0.031 4.501 4.470 -0.000 0.000 0.261 76 S C 1.450 176.123 174.600 0.122 0.000 1.314 76 S CA -0.295 57.983 58.200 0.129 0.000 0.992 76 S CB 1.110 64.356 63.200 0.077 0.000 0.935 76 S HN 0.473 nan 8.310 nan 0.000 0.564 77 E N 1.142 121.409 120.200 0.112 0.000 2.038 77 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 77 E C 2.179 178.774 176.600 -0.008 0.000 1.000 77 E CA 1.357 57.807 56.400 0.083 0.000 0.803 77 E CB -0.668 29.027 29.700 -0.008 0.000 0.750 77 E HN 0.841 nan 8.360 nan 0.000 0.448 78 A N 0.855 123.661 122.820 -0.024 0.000 1.933 78 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 78 A C 1.778 179.344 177.584 -0.029 0.000 1.175 78 A CA 1.904 53.916 52.037 -0.042 0.000 0.628 78 A CB -0.465 18.515 19.000 -0.033 0.000 0.814 78 A HN 0.281 nan 8.150 nan 0.000 0.444 79 D N -0.695 119.695 120.400 -0.016 0.000 2.183 79 D HA -0.054 4.586 4.640 -0.000 0.000 0.203 79 D C 2.239 178.505 176.300 -0.057 0.000 0.969 79 D CA 0.896 54.871 54.000 -0.043 0.000 0.842 79 D CB -0.205 40.561 40.800 -0.055 0.000 0.957 79 D HN 0.463 nan 8.370 nan 0.000 0.484 80 R N 0.188 120.687 120.500 -0.002 0.000 2.090 80 R HA 0.025 4.365 4.340 -0.000 0.000 0.228 80 R C 1.921 178.260 176.300 0.066 0.000 1.110 80 R CA 0.923 57.050 56.100 0.045 0.000 0.973 80 R CB -0.270 30.151 30.300 0.203 0.000 0.869 80 R HN 0.268 nan 8.270 nan 0.000 0.440 81 N N 0.597 119.317 118.700 0.033 0.000 2.043 81 N HA -0.234 4.506 4.740 -0.000 0.000 0.193 81 N C 1.772 177.277 175.510 -0.008 0.000 1.037 81 N CA 1.352 54.400 53.050 -0.003 0.000 0.851 81 N CB -0.072 38.374 38.487 -0.069 0.000 1.027 81 N HN 0.145 nan 8.380 nan 0.000 0.422 82 E N 1.373 121.557 120.200 -0.026 0.000 2.051 82 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 82 E C 1.594 178.170 176.600 -0.041 0.000 0.991 82 E CA 1.176 57.558 56.400 -0.031 0.000 0.799 82 E CB -0.320 29.358 29.700 -0.036 0.000 0.748 82 E HN 0.224 nan 8.360 nan 0.000 0.449 83 N N -0.067 118.590 118.700 -0.070 0.000 2.060 83 N HA -0.182 4.558 4.740 -0.000 0.000 0.195 83 N C 1.518 176.951 175.510 -0.128 0.000 1.028 83 N CA 2.022 54.994 53.050 -0.130 0.000 0.861 83 N CB -0.239 38.137 38.487 -0.185 0.000 1.029 83 N HN 0.234 nan 8.380 nan 0.000 0.428 84 I N 0.288 120.840 120.570 -0.030 0.000 2.500 84 I HA -0.052 4.118 4.170 -0.000 0.000 0.252 84 I C 2.423 178.609 176.117 0.114 0.000 1.142 84 I CA 0.645 62.001 61.300 0.093 0.000 1.451 84 I CB -1.114 37.005 38.000 0.199 0.000 1.093 84 I HN 0.296 nan 8.210 nan 0.000 0.430 85 R N 1.240 121.767 120.500 0.046 0.000 2.094 85 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 85 R C 2.385 178.719 176.300 0.056 0.000 1.137 85 R CA 1.718 57.839 56.100 0.035 0.000 0.943 85 R CB -0.228 30.074 30.300 0.004 0.000 0.850 85 R HN 0.237 nan 8.270 nan 0.000 0.433 86 R N -0.065 120.453 120.500 0.030 0.000 2.081 86 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 86 R C 2.361 178.710 176.300 0.081 0.000 1.131 86 R CA 1.514 57.636 56.100 0.036 0.000 0.960 86 R CB -0.288 30.013 30.300 0.003 0.000 0.856 86 R HN 0.269 nan 8.270 nan 0.000 0.436 87 I N 0.037 120.647 120.570 0.066 0.000 2.394 87 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 87 I C 2.299 178.624 176.117 0.347 0.000 1.136 87 I CA 1.011 62.384 61.300 0.123 0.000 1.425 87 I CB -0.245 37.683 38.000 -0.120 0.000 1.079 87 I HN 0.234 nan 8.210 nan 0.000 0.425 88 A N 0.336 123.383 122.820 0.378 0.000 1.930 88 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 88 A C 2.247 180.040 177.584 0.349 0.000 1.175 88 A CA 1.230 53.544 52.037 0.462 0.000 0.627 88 A CB -0.300 18.849 19.000 0.249 0.000 0.815 88 A HN 0.314 nan 8.150 nan 0.000 0.443 89 E N -0.185 120.134 120.200 0.198 0.000 2.107 89 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 89 E C 2.173 178.853 176.600 0.134 0.000 0.982 89 E CA 1.589 58.057 56.400 0.113 0.000 0.809 89 E CB -0.429 29.310 29.700 0.065 0.000 0.756 89 E HN 0.619 nan 8.360 nan 0.000 0.459 90 V N -1.030 119.002 119.914 0.197 0.000 3.129 90 V HA 0.186 4.306 4.120 -0.000 0.000 0.259 90 V C 2.074 178.410 176.094 0.404 0.000 1.116 90 V CA 1.248 63.692 62.300 0.240 0.000 1.127 90 V CB 0.034 32.014 31.823 0.262 0.000 0.742 90 V HN 0.101 nan 8.190 nan 0.000 0.474 91 A N 0.664 123.737 122.820 0.421 0.000 1.897 91 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 91 A C 2.341 180.190 177.584 0.441 0.000 1.181 91 A CA 1.866 54.203 52.037 0.500 0.000 0.620 91 A CB -0.636 18.709 19.000 0.575 0.000 0.821 91 A HN 0.579 nan 8.150 nan 0.000 0.443 92 K N -0.085 120.450 120.400 0.224 0.000 2.074 92 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 92 K C 1.879 178.491 176.600 0.020 0.000 1.048 92 K CA 1.602 57.800 56.287 -0.148 0.000 0.926 92 K CB -0.382 31.890 32.500 -0.381 0.000 0.713 92 K HN 0.488 nan 8.250 nan 0.000 0.444 93 L N -0.158 121.098 121.223 0.055 0.000 2.081 93 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 93 L C 2.320 179.166 176.870 -0.039 0.000 1.080 93 L CA 1.409 56.235 54.840 -0.024 0.000 0.754 93 L CB -0.393 41.616 42.059 -0.084 0.000 0.893 93 L HN 0.177 nan 8.230 nan 0.000 0.433 94 F N -0.689 119.313 119.950 0.087 0.000 2.293 94 F HA -0.057 4.470 4.527 0.000 0.000 0.297 94 F C 2.502 178.357 175.800 0.093 0.000 1.089 94 F CA 0.874 58.933 58.000 0.099 0.000 1.377 94 F CB -0.273 38.823 39.000 0.160 0.000 1.051 94 F HN -0.024 nan 8.300 nan 0.000 0.511 95 A N -0.284 122.708 122.820 0.287 0.000 1.898 95 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 95 A C 1.845 179.500 177.584 0.119 0.000 1.181 95 A CA 1.894 54.050 52.037 0.199 0.000 0.620 95 A CB -0.960 18.168 19.000 0.214 0.000 0.819 95 A HN 0.344 nan 8.150 nan 0.000 0.442 96 D N 0.625 121.070 120.400 0.076 0.000 2.133 96 D HA -0.187 4.452 4.640 -0.000 0.000 0.192 96 D C 2.020 178.332 176.300 0.020 0.000 1.001 96 D CA 2.201 56.217 54.000 0.027 0.000 0.844 96 D CB -0.168 40.625 40.800 -0.011 0.000 0.944 96 D HN 0.464 nan 8.370 nan 0.000 0.447 97 S N -1.021 114.687 115.700 0.013 0.000 2.727 97 S HA -0.055 4.414 4.470 -0.000 0.000 0.226 97 S C 0.510 175.133 174.600 0.038 0.000 0.963 97 S CA 0.460 58.658 58.200 -0.004 0.000 0.950 97 S CB -0.562 62.602 63.200 -0.058 0.000 0.779 97 S HN 0.327 nan 8.310 nan 0.000 0.532 98 N N 0.294 119.033 118.700 0.066 0.000 2.776 98 N HA -0.148 4.591 4.740 -0.000 0.000 0.249 98 N C -0.339 175.236 175.510 0.108 0.000 1.111 98 N CA 1.044 54.140 53.050 0.077 0.000 0.711 98 N CB -1.859 36.659 38.487 0.051 0.000 1.065 98 N HN 0.573 nan 8.380 nan 0.000 0.556 99 S N -0.743 115.053 115.700 0.158 0.000 2.745 99 S HA 0.756 5.226 4.470 -0.000 0.000 0.292 99 S C -0.018 174.695 174.600 0.187 0.000 1.133 99 S CA -0.750 57.574 58.200 0.207 0.000 0.998 99 S CB 0.948 64.340 63.200 0.321 0.000 1.087 99 S HN 0.209 nan 8.310 nan 0.000 0.551 100 I N 2.417 123.085 120.570 0.164 0.000 2.328 100 I HA 0.412 4.582 4.170 -0.000 0.000 0.287 100 I C 0.208 176.383 176.117 0.097 0.000 1.012 100 I CA -0.553 60.815 61.300 0.114 0.000 1.195 100 I CB 1.239 39.284 38.000 0.075 0.000 1.350 100 I HN 0.652 nan 8.210 nan 0.000 0.464 101 A N 8.034 130.922 122.820 0.113 0.000 2.366 101 A HA 0.679 4.999 4.320 -0.000 0.000 0.272 101 A C -0.291 177.280 177.584 -0.021 0.000 1.135 101 A CA -0.190 51.875 52.037 0.047 0.000 0.804 101 A CB 0.150 19.256 19.000 0.178 0.000 1.064 101 A HN 0.716 nan 8.150 nan 0.000 0.499 102 I N 3.299 123.800 120.570 -0.115 0.000 2.437 102 I HA 0.217 4.387 4.170 -0.000 0.000 0.279 102 I C 0.589 176.567 176.117 -0.232 0.000 1.028 102 I CA -0.257 60.950 61.300 -0.155 0.000 1.142 102 I CB 1.653 39.555 38.000 -0.163 0.000 1.266 102 I HN 0.778 nan 8.210 nan 0.000 0.461 103 T N 1.153 115.556 114.554 -0.253 0.000 2.899 103 T HA 0.416 4.766 4.350 -0.000 0.000 0.284 103 T C 0.341 174.720 174.700 -0.535 0.000 1.004 103 T CA -0.610 61.258 62.100 -0.385 0.000 1.043 103 T CB 1.806 70.339 68.868 -0.557 0.000 1.013 103 T HN 0.458 nan 8.240 nan 0.000 0.518 104 S N 1.187 116.469 115.700 -0.697 0.000 2.612 104 S HA 0.388 4.858 4.470 -0.000 0.000 0.203 104 S C -1.348 172.780 174.600 -0.786 0.000 0.965 104 S CA -0.951 56.864 58.200 -0.641 0.000 1.157 104 S CB -0.752 62.130 63.200 -0.530 0.000 1.526 104 S HN 0.560 nan 8.310 nan 0.000 0.423 105 F N 0.581 120.323 119.950 -0.347 0.000 2.470 105 F HA 0.579 5.105 4.527 -0.000 0.000 0.329 105 F C 1.608 177.366 175.800 -0.070 0.000 1.072 105 F CA -1.197 56.699 58.000 -0.175 0.000 0.989 105 F CB 0.698 39.606 39.000 -0.154 0.000 1.193 105 F HN 0.116 nan 8.300 nan 0.000 0.481 106 I N 0.829 121.511 120.570 0.187 0.000 2.185 106 I HA -0.317 3.853 4.170 -0.000 0.000 0.246 106 I C 0.967 177.263 176.117 0.298 0.000 1.088 106 I CA 1.366 62.766 61.300 0.168 0.000 1.347 106 I CB -0.534 37.534 38.000 0.113 0.000 1.041 106 I HN 0.780 nan 8.210 nan 0.000 0.415 107 S N -0.149 115.744 115.700 0.321 0.000 3.247 107 S HA -0.132 4.338 4.470 -0.000 0.000 0.341 107 S C -1.613 173.145 174.600 0.265 0.000 0.924 107 S CA 0.347 58.771 58.200 0.373 0.000 1.323 107 S CB -1.552 62.049 63.200 0.668 0.000 0.918 107 S HN 0.329 nan 8.310 nan 0.000 0.523 108 P HA 0.138 nan 4.420 nan 0.000 0.235 108 P C -0.044 177.016 177.300 -0.401 0.000 1.177 108 P CA 0.592 63.610 63.100 -0.136 0.000 0.785 108 P CB 0.013 31.604 31.700 -0.181 0.000 0.885 109 Y N 0.469 120.757 120.300 -0.019 0.000 2.425 109 Y HA 0.260 4.810 4.550 -0.000 0.000 0.347 109 Y C 2.087 177.932 175.900 -0.092 0.000 0.976 109 Y CA -0.646 57.417 58.100 -0.062 0.000 1.190 109 Y CB 0.706 39.151 38.460 -0.025 0.000 1.136 109 Y HN -0.207 nan 8.280 nan 0.000 0.517 110 R N 2.830 123.330 120.500 0.001 0.000 2.117 110 R HA -0.255 4.085 4.340 -0.000 0.000 0.243 110 R C 2.245 178.514 176.300 -0.052 0.000 1.143 110 R CA 2.004 58.061 56.100 -0.071 0.000 0.968 110 R CB -0.120 30.118 30.300 -0.104 0.000 0.863 110 R HN 0.787 nan 8.270 nan 0.000 0.444 111 K N 0.986 121.377 120.400 -0.015 0.000 2.103 111 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 111 K C 1.632 178.188 176.600 -0.073 0.000 1.048 111 K CA 2.006 58.262 56.287 -0.051 0.000 0.930 111 K CB -0.711 31.758 32.500 -0.051 0.000 0.716 111 K HN 0.380 nan 8.250 nan 0.000 0.444 112 D N -0.391 119.992 120.400 -0.028 0.000 2.194 112 D HA -0.033 4.607 4.640 -0.000 0.000 0.204 112 D C 2.113 178.323 176.300 -0.150 0.000 0.964 112 D CA 0.663 54.635 54.000 -0.046 0.000 0.846 112 D CB -0.043 40.791 40.800 0.056 0.000 0.962 112 D HN 0.466 nan 8.370 nan 0.000 0.490 113 R N 0.508 120.910 120.500 -0.162 0.000 2.115 113 R HA -0.059 4.280 4.340 -0.000 0.000 0.226 113 R C 1.339 177.378 176.300 -0.434 0.000 1.100 113 R CA 0.834 56.721 56.100 -0.354 0.000 0.980 113 R CB 0.045 30.224 30.300 -0.202 0.000 0.875 113 R HN 0.100 nan 8.270 nan 0.000 0.445 114 D N -0.350 119.876 120.400 -0.290 0.000 2.183 114 D HA -0.072 4.568 4.640 -0.000 0.000 0.203 114 D C 1.627 177.731 176.300 -0.327 0.000 0.969 114 D CA 1.230 55.055 54.000 -0.293 0.000 0.842 114 D CB -0.124 40.568 40.800 -0.180 0.000 0.957 114 D HN 0.071 nan 8.370 nan 0.000 0.484 115 T N 0.214 114.607 114.554 -0.268 0.000 2.904 115 T HA -0.032 4.318 4.350 -0.000 0.000 0.267 115 T C 1.938 176.478 174.700 -0.267 0.000 1.059 115 T CA 1.143 63.113 62.100 -0.218 0.000 1.137 115 T CB -0.083 68.697 68.868 -0.146 0.000 0.879 115 T HN 0.160 nan 8.240 nan 0.000 0.467 116 A N 1.727 124.313 122.820 -0.389 0.000 1.898 116 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 116 A C 2.270 179.450 177.584 -0.674 0.000 1.181 116 A CA 1.556 53.348 52.037 -0.409 0.000 0.620 116 A CB -0.536 18.100 19.000 -0.607 0.000 0.819 116 A HN 0.409 nan 8.150 nan 0.000 0.442 117 R N -0.913 118.826 120.500 -1.268 0.000 2.083 117 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 117 R C 2.529 178.513 176.300 -0.527 0.000 1.137 117 R CA 2.239 57.442 56.100 -1.495 0.000 0.951 117 R CB -0.541 29.078 30.300 -1.135 0.000 0.851 117 R HN 0.557 nan 8.270 nan 0.000 0.434 118 Q N 1.226 120.817 119.800 -0.348 0.000 2.291 118 Q HA -0.048 4.292 4.340 -0.000 0.000 0.205 118 Q C 2.065 178.011 176.000 -0.090 0.000 0.970 118 Q CA 1.583 57.284 55.803 -0.169 0.000 0.876 118 Q CB -0.782 27.870 28.738 -0.143 0.000 0.935 118 Q HN 0.708 nan 8.270 nan 0.000 0.455 119 L N -3.647 117.535 121.223 -0.068 0.000 2.341 119 L HA 0.122 4.462 4.340 -0.000 0.000 0.214 119 L C 2.280 179.141 176.870 -0.014 0.000 1.115 119 L CA 1.103 55.925 54.840 -0.029 0.000 0.820 119 L CB -0.205 41.838 42.059 -0.027 0.000 0.944 119 L HN 0.440 nan 8.230 nan 0.000 0.452 120 H N 0.504 119.546 119.070 -0.048 0.000 2.448 120 H HA 0.055 4.611 4.556 -0.000 0.000 0.292 120 H C 1.199 176.544 175.328 0.029 0.000 1.035 120 H CA 1.528 57.603 56.048 0.045 0.000 1.349 120 H CB 0.515 30.384 29.762 0.179 0.000 1.425 120 H HN 0.584 nan 8.280 nan 0.000 0.539 121 E N 1.256 121.518 120.200 0.103 0.000 2.474 121 E HA 0.020 4.370 4.350 -0.000 0.000 0.194 121 E C 0.938 177.558 176.600 0.033 0.000 1.041 121 E CA -0.122 56.319 56.400 0.067 0.000 0.874 121 E CB 0.641 30.361 29.700 0.033 0.000 0.914 121 E HN 0.147 nan 8.360 nan 0.000 0.498 130 G N 0.368 109.194 108.800 0.044 0.000 2.788 130 G HA2 0.399 4.359 3.960 -0.000 0.000 0.686 130 G HA3 0.399 4.359 3.960 -0.000 0.000 0.686 130 G C -1.155 173.791 174.900 0.076 0.000 1.147 130 G CA -0.574 44.565 45.100 0.065 0.000 0.755 130 G HN 1.349 nan 8.290 nan 0.000 0.634 131 L N 2.573 123.858 121.223 0.103 0.000 2.751 131 L HA 0.321 4.661 4.340 -0.000 0.000 0.261 131 L C -2.533 174.425 176.870 0.146 0.000 0.927 131 L CA -1.569 53.343 54.840 0.121 0.000 0.968 131 L CB 2.917 45.064 42.059 0.146 0.000 1.432 131 L HN 0.454 nan 8.230 nan 0.000 0.439 132 P HA 0.159 nan 4.420 nan 0.000 0.272 132 P C -1.314 176.046 177.300 0.101 0.000 1.223 132 P CA 0.106 63.205 63.100 -0.002 0.000 0.784 132 P CB 0.409 31.836 31.700 -0.455 0.000 0.923 133 F N 2.887 122.816 119.950 -0.036 0.000 2.610 133 F HA 0.354 4.881 4.527 -0.000 0.000 0.355 133 F C -1.054 174.726 175.800 -0.034 0.000 1.140 133 F CA -0.749 57.196 58.000 -0.091 0.000 1.037 133 F CB 1.003 39.911 39.000 -0.153 0.000 1.287 133 F HN -0.088 nan 8.300 nan 0.000 0.457 134 V N 5.636 125.382 119.914 -0.280 0.000 2.304 134 V HA 0.222 4.342 4.120 -0.000 0.000 0.269 134 V C -0.021 175.945 176.094 -0.213 0.000 1.036 134 V CA -0.641 61.577 62.300 -0.135 0.000 0.840 134 V CB 1.066 32.866 31.823 -0.038 0.000 1.036 134 V HN 0.679 nan 8.190 nan 0.000 0.466 135 E N 4.000 124.152 120.200 -0.080 0.000 2.152 135 E HA 0.418 4.768 4.350 -0.000 0.000 0.285 135 E C -1.137 175.485 176.600 0.036 0.000 1.043 135 E CA -0.351 56.067 56.400 0.030 0.000 0.839 135 E CB 1.367 31.154 29.700 0.145 0.000 1.069 135 E HN 0.513 nan 8.360 nan 0.000 0.399 136 V N 6.463 126.423 119.914 0.077 0.000 2.334 136 V HA 0.098 4.218 4.120 -0.000 0.000 0.281 136 V C -0.507 175.692 176.094 0.174 0.000 1.016 136 V CA -0.676 61.668 62.300 0.072 0.000 0.832 136 V CB 0.816 32.651 31.823 0.020 0.000 0.999 136 V HN 0.652 nan 8.190 nan 0.000 0.439 137 Y N 5.006 125.300 120.300 -0.009 0.000 2.585 137 Y HA 0.337 4.887 4.550 -0.000 0.000 0.354 137 Y C 0.274 176.171 175.900 -0.005 0.000 1.024 137 Y CA -0.828 57.257 58.100 -0.026 0.000 1.321 137 Y CB 0.968 39.309 38.460 -0.198 0.000 1.151 137 Y HN 0.466 nan 8.280 nan 0.000 0.525 138 V N 6.333 126.306 119.914 0.100 0.000 2.381 138 V HA -0.036 4.084 4.120 -0.000 0.000 0.257 138 V C -0.106 175.826 176.094 -0.271 0.000 1.057 138 V CA 0.079 62.334 62.300 -0.073 0.000 1.013 138 V CB 0.232 32.041 31.823 -0.022 0.000 1.069 138 V HN 0.652 nan 8.190 nan 0.000 0.484 139 D N 4.910 125.038 120.400 -0.452 0.000 2.373 139 D HA 0.517 5.157 4.640 -0.000 0.000 0.227 139 D C -0.396 175.878 176.300 -0.044 0.000 1.091 139 D CA -0.116 53.535 54.000 -0.581 0.000 0.840 139 D CB 1.655 42.049 40.800 -0.678 0.000 1.060 139 D HN 0.439 nan 8.370 nan 0.000 0.502 140 V N 1.556 121.454 119.914 -0.026 0.000 3.040 140 V HA 0.787 4.907 4.120 -0.000 0.000 0.312 140 V C -2.689 173.353 176.094 -0.088 0.000 1.115 140 V CA -2.316 60.000 62.300 0.027 0.000 0.998 140 V CB 1.564 33.402 31.823 0.025 0.000 1.042 140 V HN 0.314 nan 8.190 nan 0.000 0.433 141 P HA 0.188 nan 4.420 nan 0.000 0.271 141 P C 0.875 178.090 177.300 -0.141 0.000 1.216 141 P CA 0.017 63.015 63.100 -0.169 0.000 0.776 141 P CB 1.301 32.841 31.700 -0.266 0.000 0.881 142 V N 2.558 122.419 119.914 -0.089 0.000 2.660 142 V HA -0.279 3.841 4.120 -0.000 0.000 0.257 142 V C 1.353 177.330 176.094 -0.196 0.000 1.088 142 V CA 2.191 64.431 62.300 -0.101 0.000 1.106 142 V CB -0.796 31.015 31.823 -0.019 0.000 0.686 142 V HN 0.533 nan 8.190 nan 0.000 0.481 143 E N -0.656 119.442 120.200 -0.171 0.000 2.299 143 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 143 E C 1.980 178.463 176.600 -0.194 0.000 0.998 143 E CA 1.003 57.296 56.400 -0.179 0.000 0.851 143 E CB -0.065 29.555 29.700 -0.133 0.000 0.795 143 E HN 0.541 nan 8.360 nan 0.000 0.492 144 V N 1.050 120.843 119.914 -0.201 0.000 2.346 144 V HA -0.156 3.964 4.120 -0.000 0.000 0.244 144 V C 2.277 178.272 176.094 -0.164 0.000 1.037 144 V CA 1.617 63.816 62.300 -0.169 0.000 1.029 144 V CB -0.738 30.977 31.823 -0.179 0.000 0.663 144 V HN 0.347 nan 8.190 nan 0.000 0.454 145 A N -0.248 122.453 122.820 -0.197 0.000 1.917 145 A HA -0.325 3.995 4.320 -0.000 0.000 0.219 145 A C 2.228 179.551 177.584 -0.435 0.000 1.182 145 A CA 2.394 54.292 52.037 -0.231 0.000 0.633 145 A CB -0.557 18.320 19.000 -0.205 0.000 0.819 145 A HN 0.613 nan 8.150 nan 0.000 0.448 146 E N -1.393 118.443 120.200 -0.607 0.000 2.106 146 E HA -0.219 4.130 4.350 -0.000 0.000 0.192 146 E C 2.159 178.589 176.600 -0.284 0.000 0.984 146 E CA 1.198 57.193 56.400 -0.675 0.000 0.806 146 E CB -0.058 29.346 29.700 -0.494 0.000 0.750 146 E HN 0.595 nan 8.360 nan 0.000 0.458 147 Q N 0.277 119.954 119.800 -0.204 0.000 2.369 147 Q HA -0.042 4.298 4.340 -0.000 0.000 0.206 147 Q C 1.597 177.548 176.000 -0.081 0.000 0.963 147 Q CA 1.043 56.776 55.803 -0.117 0.000 0.894 147 Q CB 0.179 28.856 28.738 -0.101 0.000 0.965 147 Q HN 0.129 nan 8.270 nan 0.000 0.475 148 R N -0.070 120.378 120.500 -0.087 0.000 2.054 148 R HA -0.018 4.322 4.340 -0.000 0.000 0.223 148 R C 0.215 176.513 176.300 -0.004 0.000 1.176 148 R CA 0.874 56.952 56.100 -0.037 0.000 0.934 148 R CB -0.140 30.147 30.300 -0.023 0.000 0.828 148 R HN 0.103 nan 8.270 nan 0.000 0.441 149 D N -0.398 120.027 120.400 0.042 0.000 2.802 149 D HA -0.084 4.556 4.640 -0.000 0.000 0.229 149 D C -1.868 174.477 176.300 0.075 0.000 1.203 149 D CA 0.085 54.168 54.000 0.139 0.000 0.712 149 D CB -0.142 40.736 40.800 0.129 0.000 0.973 149 D HN 0.134 nan 8.370 nan 0.000 0.407 150 P HA -0.113 nan 4.420 nan 0.000 0.220 150 P C 0.587 177.897 177.300 0.017 0.000 1.148 150 P CA 1.269 64.385 63.100 0.027 0.000 0.803 150 P CB 0.210 31.922 31.700 0.020 0.000 0.782 151 K N -2.773 117.641 120.400 0.024 0.000 2.483 151 K HA 0.420 4.740 4.320 -0.000 0.000 0.206 151 K C 0.899 177.492 176.600 -0.011 0.000 1.086 151 K CA 0.409 56.698 56.287 0.004 0.000 1.052 151 K CB 0.399 32.901 32.500 0.004 0.000 0.904 151 K HN -0.015 nan 8.250 nan 0.000 0.557 152 G N 1.635 110.433 108.800 -0.002 0.000 2.143 152 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 152 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 152 G C 0.645 175.484 174.900 -0.100 0.000 0.991 152 G CA -0.026 45.057 45.100 -0.027 0.000 0.689 152 G HN 0.124 nan 8.290 nan 0.000 0.522 153 L N -1.122 120.007 121.223 -0.156 0.000 2.141 153 L HA 0.135 4.475 4.340 -0.000 0.000 0.209 153 L C 2.520 178.917 176.870 -0.788 0.000 1.094 153 L CA 1.664 56.245 54.840 -0.431 0.000 0.763 153 L CB -1.262 40.586 42.059 -0.352 0.000 0.908 153 L HN 0.460 nan 8.230 nan 0.000 0.437 154 Y N 0.139 120.162 120.300 -0.462 0.000 2.200 154 Y HA -0.241 4.309 4.550 -0.000 0.000 0.290 154 Y C 2.649 178.372 175.900 -0.294 0.000 1.137 154 Y CA 1.693 59.542 58.100 -0.417 0.000 1.163 154 Y CB -0.154 38.207 38.460 -0.165 0.000 0.988 154 Y HN 0.155 nan 8.280 nan 0.000 0.518 155 K N 0.802 121.171 120.400 -0.051 0.000 2.097 155 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 155 K C 1.769 178.302 176.600 -0.112 0.000 1.050 155 K CA 1.348 57.599 56.287 -0.060 0.000 0.938 155 K CB -0.041 32.435 32.500 -0.040 0.000 0.718 155 K HN 0.202 nan 8.250 nan 0.000 0.442 156 K N -0.037 120.255 120.400 -0.179 0.000 2.103 156 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 156 K C 2.083 178.553 176.600 -0.218 0.000 1.052 156 K CA 1.047 57.225 56.287 -0.182 0.000 0.945 156 K CB -0.013 32.370 32.500 -0.195 0.000 0.722 156 K HN 0.202 nan 8.250 nan 0.000 0.443 157 A N 1.330 123.930 122.820 -0.367 0.000 1.929 157 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 157 A C 1.933 179.436 177.584 -0.136 0.000 1.176 157 A CA 0.921 52.762 52.037 -0.326 0.000 0.628 157 A CB -0.165 18.439 19.000 -0.660 0.000 0.816 157 A HN 0.067 nan 8.150 nan 0.000 0.444 158 R N 0.332 120.769 120.500 -0.105 0.000 2.127 158 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 158 R C 1.401 177.679 176.300 -0.035 0.000 1.134 158 R CA 1.663 57.740 56.100 -0.038 0.000 0.975 158 R CB -0.571 29.715 30.300 -0.023 0.000 0.865 158 R HN 0.754 nan 8.270 nan 0.000 0.447 159 E N -1.444 118.724 120.200 -0.054 0.000 2.447 159 E HA 0.133 4.483 4.350 -0.000 0.000 0.195 159 E C 0.744 177.325 176.600 -0.033 0.000 1.028 159 E CA 0.463 56.840 56.400 -0.039 0.000 0.876 159 E CB 0.468 30.143 29.700 -0.042 0.000 0.885 159 E HN 0.476 nan 8.360 nan 0.000 0.500 160 G N 0.643 109.419 108.800 -0.041 0.000 2.176 160 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.232 160 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.232 160 G C 1.031 175.915 174.900 -0.028 0.000 0.986 160 G CA 0.293 45.378 45.100 -0.024 0.000 0.643 160 G HN 0.191 nan 8.290 nan 0.000 0.522 161 V N 0.376 120.261 119.914 -0.049 0.000 2.453 161 V HA 0.202 4.322 4.120 -0.000 0.000 0.247 161 V C 1.561 177.627 176.094 -0.046 0.000 1.048 161 V CA 1.736 64.009 62.300 -0.045 0.000 1.049 161 V CB -0.137 31.651 31.823 -0.058 0.000 0.672 161 V HN 0.484 nan 8.190 nan 0.000 0.457 162 I N 0.190 120.715 120.570 -0.075 0.000 2.377 162 I HA 0.342 4.512 4.170 -0.000 0.000 0.293 162 I C -0.057 176.059 176.117 -0.002 0.000 0.987 162 I CA -0.356 60.914 61.300 -0.049 0.000 1.185 162 I CB 1.656 39.600 38.000 -0.093 0.000 1.341 162 I HN -0.006 nan 8.210 nan 0.000 0.455 163 K N 3.995 124.416 120.400 0.035 0.000 2.098 163 K HA 0.339 4.659 4.320 -0.000 0.000 0.258 163 K C -0.277 176.379 176.600 0.094 0.000 0.973 163 K CA -0.468 55.855 56.287 0.059 0.000 0.898 163 K CB 0.764 33.297 32.500 0.054 0.000 1.057 163 K HN 0.460 nan 8.250 nan 0.000 0.447 164 E N 1.183 121.445 120.200 0.103 0.000 2.230 164 E HA -0.263 4.087 4.350 -0.000 0.000 0.206 164 E C -1.294 175.372 176.600 0.109 0.000 1.309 164 E CA 0.272 56.738 56.400 0.110 0.000 0.697 164 E CB -0.830 28.939 29.700 0.114 0.000 1.146 164 E HN 0.311 nan 8.360 nan 0.000 0.363 165 F N 0.753 120.677 119.950 -0.044 0.000 2.410 165 F HA 0.159 4.686 4.527 -0.000 0.000 0.349 165 F C 0.844 176.611 175.800 -0.056 0.000 1.117 165 F CA -0.303 57.634 58.000 -0.106 0.000 1.104 165 F CB 1.061 39.962 39.000 -0.165 0.000 1.122 165 F HN -0.196 nan 8.300 nan 0.000 0.483 166 T N 5.187 119.438 114.554 -0.506 0.000 2.866 166 T HA 0.290 4.640 4.350 -0.000 0.000 0.293 166 T C 1.009 175.672 174.700 -0.061 0.000 1.005 166 T CA 1.509 63.454 62.100 -0.258 0.000 1.162 166 T CB 0.046 68.731 68.868 -0.305 0.000 0.968 166 T HN 1.107 nan 8.240 nan 0.000 0.530 167 G N 2.805 111.659 108.800 0.091 0.000 2.225 167 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.254 167 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.254 167 G C 0.748 175.786 174.900 0.230 0.000 0.988 167 G CA 0.276 45.483 45.100 0.178 0.000 0.625 167 G HN 0.622 nan 8.290 nan 0.000 0.527 168 I N 0.392 121.122 120.570 0.267 0.000 3.570 168 I HA 0.203 4.373 4.170 -0.000 0.000 0.270 168 I C 1.879 178.091 176.117 0.158 0.000 1.162 168 I CA 1.893 63.335 61.300 0.237 0.000 1.413 168 I CB -0.143 38.028 38.000 0.284 0.000 1.437 168 I HN 0.604 nan 8.210 nan 0.000 0.457 169 S N 0.016 115.815 115.700 0.164 0.000 3.021 169 S HA 0.761 5.231 4.470 -0.000 0.000 0.252 169 S C 0.045 174.708 174.600 0.106 0.000 0.996 169 S CA -0.266 58.004 58.200 0.117 0.000 1.084 169 S CB 0.619 63.883 63.200 0.106 0.000 1.021 169 S HN 0.302 nan 8.310 nan 0.000 0.566 170 A N 1.337 124.215 122.820 0.096 0.000 2.608 170 A HA 0.851 5.171 4.320 -0.000 0.000 0.292 170 A C -3.465 174.147 177.584 0.047 0.000 1.066 170 A CA -1.418 50.661 52.037 0.070 0.000 0.676 170 A CB 0.541 19.573 19.000 0.054 0.000 1.277 170 A HN 0.176 nan 8.150 nan 0.000 0.413 171 P HA 0.429 nan 4.420 nan 0.000 0.278 171 P C -1.401 175.880 177.300 -0.032 0.000 1.238 171 P CA 0.076 63.175 63.100 -0.003 0.000 0.794 171 P CB 0.335 32.025 31.700 -0.016 0.000 0.955 172 Y N 1.128 121.375 120.300 -0.088 0.000 2.328 172 Y HA 0.306 4.856 4.550 -0.000 0.000 0.336 172 Y C -0.154 175.698 175.900 -0.079 0.000 0.960 172 Y CA -0.538 57.502 58.100 -0.100 0.000 1.134 172 Y CB 1.441 39.883 38.460 -0.029 0.000 1.166 172 Y HN 0.327 nan 8.280 nan 0.000 0.464 173 E N 5.386 125.112 120.200 -0.789 0.000 2.028 173 E HA 0.452 4.802 4.350 -0.000 0.000 0.266 173 E C -0.577 175.554 176.600 -0.782 0.000 0.962 173 E CA -0.686 55.382 56.400 -0.553 0.000 0.784 173 E CB 0.941 30.458 29.700 -0.306 0.000 1.114 173 E HN 0.732 nan 8.360 nan 0.000 0.414 174 A N 4.999 127.461 122.820 -0.596 0.000 2.483 174 A HA 0.223 4.543 4.320 -0.000 0.000 0.238 174 A C -1.945 175.343 177.584 -0.494 0.000 1.070 174 A CA -1.083 50.603 52.037 -0.585 0.000 0.770 174 A CB -0.218 18.620 19.000 -0.270 0.000 1.008 174 A HN 0.370 nan 8.150 nan 0.000 0.497 175 P HA 0.197 nan 4.420 nan 0.000 0.268 175 P C 0.445 177.610 177.300 -0.226 0.000 1.204 175 P CA 0.518 63.413 63.100 -0.341 0.000 0.768 175 P CB 1.286 32.806 31.700 -0.300 0.000 0.842 176 A N 4.311 127.058 122.820 -0.121 0.000 1.911 176 A HA 0.007 4.327 4.320 -0.000 0.000 0.212 176 A C 0.904 178.485 177.584 -0.004 0.000 1.189 176 A CA 0.784 52.791 52.037 -0.050 0.000 0.639 176 A CB -0.256 18.720 19.000 -0.039 0.000 0.839 176 A HN 0.602 nan 8.150 nan 0.000 0.449 177 N N 1.150 119.845 118.700 -0.009 0.000 2.844 177 N HA 0.316 5.056 4.740 -0.000 0.000 0.268 177 N C -3.123 172.401 175.510 0.024 0.000 1.574 177 N CA -0.797 52.267 53.050 0.024 0.000 0.838 177 N CB 0.961 39.462 38.487 0.023 0.000 1.177 177 N HN 0.179 nan 8.380 nan 0.000 0.495 178 P HA 0.270 nan 4.420 nan 0.000 0.284 178 P C 0.676 177.969 177.300 -0.011 0.000 1.253 178 P CA -0.285 62.829 63.100 0.024 0.000 0.800 178 P CB 1.416 33.147 31.700 0.052 0.000 0.961 179 E N 0.545 120.696 120.200 -0.082 0.000 2.171 179 E HA -0.061 4.289 4.350 -0.000 0.000 0.197 179 E C 0.176 176.508 176.600 -0.447 0.000 0.997 179 E CA 1.244 57.462 56.400 -0.302 0.000 0.810 179 E CB -0.113 29.326 29.700 -0.434 0.000 0.738 179 E HN 0.199 nan 8.360 nan 0.000 0.467 180 V N 0.206 119.985 119.914 -0.224 0.000 2.668 180 V HA 0.198 4.318 4.120 -0.000 0.000 0.304 180 V C -1.108 175.030 176.094 0.074 0.000 1.071 180 V CA -0.996 61.238 62.300 -0.110 0.000 0.894 180 V CB 1.837 33.575 31.823 -0.143 0.000 1.008 180 V HN 0.107 nan 8.190 nan 0.000 0.425 181 H N 4.202 123.276 119.070 0.006 0.000 2.697 181 H HA 0.560 5.116 4.556 -0.000 0.000 0.270 181 H C -1.177 174.128 175.328 -0.038 0.000 1.188 181 H CA -0.569 55.506 56.048 0.044 0.000 1.322 181 H CB 1.313 31.123 29.762 0.080 0.000 1.405 181 H HN 0.401 nan 8.280 nan 0.000 0.502 182 V N 6.267 126.303 119.914 0.203 0.000 2.385 182 V HA 0.167 4.287 4.120 -0.000 0.000 0.269 182 V C 0.527 176.608 176.094 -0.022 0.000 1.043 182 V CA -0.672 61.651 62.300 0.039 0.000 0.906 182 V CB 0.702 32.512 31.823 -0.021 0.000 0.995 182 V HN 0.575 nan 8.190 nan 0.000 0.467 183 K N 4.076 124.386 120.400 -0.149 0.000 2.127 183 K HA 0.165 4.485 4.320 -0.000 0.000 0.261 183 K C 0.528 176.785 176.600 -0.572 0.000 1.129 183 K CA 0.107 56.183 56.287 -0.352 0.000 0.993 183 K CB -0.117 32.088 32.500 -0.492 0.000 1.410 183 K HN 0.566 nan 8.250 nan 0.000 0.380 184 N N 3.688 122.225 118.700 -0.272 0.000 3.250 184 N HA 0.032 4.772 4.740 -0.000 0.000 0.307 184 N C -1.506 173.977 175.510 -0.045 0.000 1.355 184 N CA -0.272 52.680 53.050 -0.164 0.000 1.192 184 N CB 0.235 38.681 38.487 -0.070 0.000 1.478 184 N HN 0.356 nan 8.380 nan 0.000 0.543 185 Y N -2.258 118.008 120.300 -0.057 0.000 2.504 185 Y HA 0.353 4.903 4.550 -0.000 0.000 0.344 185 Y C 0.043 175.917 175.900 -0.043 0.000 1.023 185 Y CA -1.290 56.779 58.100 -0.052 0.000 1.020 185 Y CB 0.489 38.916 38.460 -0.055 0.000 1.282 185 Y HN 0.089 nan 8.280 nan 0.000 0.454 186 E N 1.881 122.141 120.200 0.099 0.000 2.269 186 E HA -0.235 4.115 4.350 -0.000 0.000 0.223 186 E C -1.353 175.225 176.600 -0.036 0.000 1.244 186 E CA 0.873 57.295 56.400 0.037 0.000 0.713 186 E CB -0.658 29.088 29.700 0.077 0.000 1.178 186 E HN 0.648 nan 8.360 nan 0.000 0.370 187 L N 0.078 121.268 121.223 -0.055 0.000 2.493 187 L HA 0.485 4.825 4.340 -0.000 0.000 0.265 187 L C -2.618 174.216 176.870 -0.059 0.000 0.954 187 L CA -2.034 52.755 54.840 -0.086 0.000 0.844 187 L CB 1.935 43.899 42.059 -0.158 0.000 1.302 187 L HN -0.213 nan 8.230 nan 0.000 0.405 188 P HA 0.182 nan 4.420 nan 0.000 0.282 188 P C 0.974 178.249 177.300 -0.041 0.000 1.262 188 P CA -0.554 62.523 63.100 -0.039 0.000 0.773 188 P CB 1.486 33.167 31.700 -0.032 0.000 0.879 189 V N 2.121 122.013 119.914 -0.037 0.000 2.418 189 V HA -0.375 3.745 4.120 -0.000 0.000 0.258 189 V C 2.793 178.869 176.094 -0.031 0.000 1.088 189 V CA 2.702 64.979 62.300 -0.037 0.000 1.091 189 V CB -1.877 29.926 31.823 -0.034 0.000 0.669 189 V HN 0.721 nan 8.190 nan 0.000 0.461 190 Q N -0.138 119.646 119.800 -0.026 0.000 1.990 190 Q HA -0.259 4.081 4.340 -0.000 0.000 0.200 190 Q C 2.055 178.043 176.000 -0.020 0.000 0.980 190 Q CA 2.743 58.535 55.803 -0.019 0.000 0.832 190 Q CB -1.710 27.019 28.738 -0.016 0.000 0.897 190 Q HN 0.811 nan 8.270 nan 0.000 0.427 191 D N 0.106 120.490 120.400 -0.028 0.000 2.218 191 D HA 0.198 4.838 4.640 -0.000 0.000 0.204 191 D C 2.204 178.485 176.300 -0.032 0.000 0.976 191 D CA 2.321 56.304 54.000 -0.030 0.000 0.853 191 D CB -0.541 40.235 40.800 -0.040 0.000 0.939 191 D HN 0.858 nan 8.370 nan 0.000 0.481 192 A N 0.049 122.845 122.820 -0.039 0.000 1.841 192 A HA 0.102 4.422 4.320 -0.000 0.000 0.214 192 A C 2.600 180.172 177.584 -0.021 0.000 1.195 192 A CA 1.807 53.819 52.037 -0.041 0.000 0.611 192 A CB -0.637 18.332 19.000 -0.052 0.000 0.835 192 A HN 0.475 nan 8.150 nan 0.000 0.443 193 V N 0.276 120.180 119.914 -0.017 0.000 2.720 193 V HA -0.170 3.950 4.120 -0.000 0.000 0.256 193 V C 2.975 179.075 176.094 0.010 0.000 1.082 193 V CA 2.381 64.678 62.300 -0.005 0.000 1.101 193 V CB -1.006 30.813 31.823 -0.007 0.000 0.693 193 V HN 0.740 nan 8.190 nan 0.000 0.479 194 K N -0.564 119.840 120.400 0.006 0.000 2.426 194 K HA 0.059 4.379 4.320 -0.000 0.000 0.193 194 K C 1.822 178.437 176.600 0.026 0.000 1.028 194 K CA 0.909 57.204 56.287 0.014 0.000 1.047 194 K CB -0.246 32.256 32.500 0.003 0.000 0.821 194 K HN 0.608 nan 8.250 nan 0.000 0.513 195 Q N -0.412 119.403 119.800 0.025 0.000 2.250 195 Q HA 0.131 4.471 4.340 -0.000 0.000 0.200 195 Q C 1.837 177.887 176.000 0.084 0.000 0.941 195 Q CA 0.659 56.487 55.803 0.042 0.000 0.872 195 Q CB -0.068 28.680 28.738 0.016 0.000 0.965 195 Q HN 0.639 nan 8.270 nan 0.000 0.480 196 I N 0.494 121.106 120.570 0.069 0.000 2.206 196 I HA -0.228 3.942 4.170 -0.000 0.000 0.239 196 I C 2.176 178.381 176.117 0.146 0.000 1.078 196 I CA 0.520 61.880 61.300 0.101 0.000 1.367 196 I CB -0.310 37.723 38.000 0.054 0.000 1.078 196 I HN 0.233 nan 8.210 nan 0.000 0.413 197 I N 1.887 122.513 120.570 0.093 0.000 2.091 197 I HA -0.363 3.807 4.170 -0.000 0.000 0.239 197 I C 2.833 179.005 176.117 0.091 0.000 1.061 197 I CA 2.568 63.919 61.300 0.085 0.000 1.317 197 I CB -1.809 36.219 38.000 0.047 0.000 1.031 197 I HN 0.369 nan 8.210 nan 0.000 0.401 198 D N -0.476 119.968 120.400 0.074 0.000 2.203 198 D HA -0.320 4.320 4.640 -0.000 0.000 0.199 198 D C 2.039 178.381 176.300 0.070 0.000 0.997 198 D CA 1.849 55.883 54.000 0.055 0.000 0.863 198 D CB -1.095 39.734 40.800 0.049 0.000 0.928 198 D HN 0.556 nan 8.370 nan 0.000 0.458 199 Y N 0.274 120.592 120.300 0.030 0.000 2.263 199 Y HA 0.108 4.658 4.550 -0.000 0.000 0.292 199 Y C 2.300 178.229 175.900 0.049 0.000 1.130 199 Y CA 0.916 59.041 58.100 0.041 0.000 1.179 199 Y CB -0.097 38.402 38.460 0.064 0.000 0.998 199 Y HN 0.183 nan 8.280 nan 0.000 0.532 200 L N 0.458 121.772 121.223 0.151 0.000 2.042 200 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 200 L C 1.697 178.497 176.870 -0.116 0.000 1.076 200 L CA 2.252 57.182 54.840 0.149 0.000 0.749 200 L CB -0.657 41.546 42.059 0.240 0.000 0.893 200 L HN 0.440 nan 8.230 nan 0.000 0.432 201 D N -3.576 116.757 120.400 -0.112 0.000 2.350 201 D HA -0.104 4.535 4.640 -0.000 0.000 0.213 201 D C 1.728 177.895 176.300 -0.222 0.000 1.031 201 D CA 0.326 54.232 54.000 -0.158 0.000 0.861 201 D CB -0.211 40.545 40.800 -0.073 0.000 0.926 201 D HN -0.102 nan 8.370 nan 0.000 0.520 202 T N -0.416 113.972 114.554 -0.276 0.000 2.897 202 T HA -0.086 4.264 4.350 -0.000 0.000 0.271 202 T C 1.497 175.969 174.700 -0.380 0.000 1.084 202 T CA 1.047 62.969 62.100 -0.297 0.000 1.123 202 T CB 0.008 68.686 68.868 -0.317 0.000 0.865 202 T HN 0.031 nan 8.240 nan 0.000 0.496 203 K N -0.951 119.122 120.400 -0.545 0.000 2.399 203 K HA 0.298 4.618 4.320 -0.000 0.000 0.196 203 K C 1.426 177.617 176.600 -0.681 0.000 1.103 203 K CA 0.770 56.677 56.287 -0.634 0.000 0.986 203 K CB 1.030 33.017 32.500 -0.854 0.000 0.952 203 K HN 0.359 nan 8.250 nan 0.000 0.541 204 G N 1.022 109.472 108.800 -0.583 0.000 2.168 204 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.197 204 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.197 204 G C 0.499 175.248 174.900 -0.252 0.000 0.997 204 G CA -0.050 44.832 45.100 -0.363 0.000 0.658 204 G HN 0.297 nan 8.290 nan 0.000 0.513 205 Y N 0.405 120.701 120.300 -0.007 0.000 2.529 205 Y HA 0.515 5.065 4.550 -0.000 0.000 0.290 205 Y C 1.564 177.479 175.900 0.025 0.000 1.177 205 Y CA -0.092 58.022 58.100 0.023 0.000 1.305 205 Y CB 0.220 38.709 38.460 0.048 0.000 1.047 205 Y HN 0.217 nan 8.280 nan 0.000 0.522 206 L N 1.917 123.200 121.223 0.099 0.000 2.322 206 L HA 0.468 4.808 4.340 -0.000 0.000 0.269 206 L C -2.246 174.648 176.870 0.041 0.000 1.012 206 L CA -2.214 52.671 54.840 0.075 0.000 0.815 206 L CB 1.402 43.494 42.059 0.055 0.000 1.295 206 L HN -0.130 nan 8.230 nan 0.000 0.438 207 P HA 0.369 nan 4.420 nan 0.000 0.297 207 P C -0.301 177.007 177.300 0.014 0.000 1.331 207 P CA -0.152 62.964 63.100 0.026 0.000 0.803 207 P CB 1.510 33.229 31.700 0.033 0.000 0.929 208 A N 0.000 122.824 122.820 0.006 0.000 2.254 208 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 208 A CA 0.000 52.038 52.037 0.002 0.000 0.836 208 A CB 0.000 19.002 19.000 0.003 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486