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 1m7g_1_D DATA FIRST_RESID 23 DATA SEQUENCE QRGLTIWLTG LSASGKSTLA VELEHQLVRD RRVHAYRLDG DNIRFGLNKD DATA SEQUENCE LGFSEADRNE NIRRIAEVAK LFADSNSIAI TSFISPYRKD RDTARQLHEV DATA SEQUENCE ATXXXXTGLP FVEVYVDVPV EVAEQRDPKG LYKKAREGVI KEFTGISAPY DATA SEQUENCE EAPANPEVHV KNYELPVQDA VKQIIDYLDT KGYLPAK 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 23 Q HA 0.000 nan 4.340 nan 0.000 0.214 23 Q C 0.000 176.046 176.000 0.076 0.000 1.003 23 Q CA 0.000 55.846 55.803 0.072 0.000 1.022 23 Q CB 0.000 28.784 28.738 0.076 0.000 1.108 24 R N 0.585 121.129 120.500 0.072 0.000 2.357 24 R HA 0.712 5.052 4.340 -0.000 0.000 0.296 24 R C 0.104 176.438 176.300 0.055 0.000 1.052 24 R CA 0.063 56.201 56.100 0.063 0.000 0.988 24 R CB 1.057 31.396 30.300 0.066 0.000 1.025 24 R HN 0.656 nan 8.270 nan 0.000 0.469 25 G N 2.825 111.661 108.800 0.059 0.000 2.504 25 G HA2 0.566 4.526 3.960 -0.000 0.000 0.288 25 G HA3 0.566 4.526 3.960 -0.000 0.000 0.288 25 G C -0.570 174.353 174.900 0.039 0.000 1.182 25 G CA -0.978 44.167 45.100 0.075 0.000 0.894 25 G HN 0.715 nan 8.290 nan 0.000 0.521 26 L N -2.607 118.650 121.223 0.057 0.000 2.999 26 L HA 0.800 5.140 4.340 -0.000 0.000 0.274 26 L C -0.684 176.241 176.870 0.092 0.000 1.044 26 L CA -1.081 53.775 54.840 0.027 0.000 0.943 26 L CB 1.620 43.562 42.059 -0.195 0.000 1.522 26 L HN 0.411 nan 8.230 nan 0.000 0.400 27 T N 1.483 116.076 114.554 0.065 0.000 2.807 27 T HA 0.702 5.052 4.350 -0.000 0.000 0.279 27 T C -0.526 174.086 174.700 -0.147 0.000 0.993 27 T CA -0.120 61.988 62.100 0.012 0.000 0.970 27 T CB 1.211 70.088 68.868 0.013 0.000 0.950 27 T HN 0.474 nan 8.240 nan 0.000 0.441 28 I N 2.998 123.512 120.570 -0.094 0.000 2.354 28 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 28 I C -0.578 175.469 176.117 -0.117 0.000 1.007 28 I CA -0.687 60.548 61.300 -0.108 0.000 1.167 28 I CB 0.989 38.965 38.000 -0.039 0.000 1.320 28 I HN 0.510 nan 8.210 nan 0.000 0.458 29 W N 8.939 129.995 121.300 -0.407 0.000 2.288 29 W HA 0.437 5.097 4.660 0.000 0.000 0.325 29 W C -1.421 175.022 176.519 -0.127 0.000 1.019 29 W CA -0.653 56.505 57.345 -0.312 0.000 1.403 29 W CB 0.960 30.044 29.460 -0.626 0.000 1.226 29 W HN 0.333 nan 8.180 nan 0.000 0.391 30 L N 5.618 126.715 121.223 -0.210 0.000 2.326 30 L HA 0.416 4.756 4.340 -0.000 0.000 0.278 30 L C 0.585 177.457 176.870 0.003 0.000 1.092 30 L CA 0.018 54.823 54.840 -0.057 0.000 0.810 30 L CB 1.405 43.391 42.059 -0.121 0.000 1.153 30 L HN 0.240 nan 8.230 nan 0.000 0.439 31 T N 1.302 115.990 114.554 0.224 0.000 2.909 31 T HA 0.825 5.175 4.350 -0.000 0.000 0.299 31 T C -0.517 174.390 174.700 0.344 0.000 1.073 31 T CA 0.018 62.323 62.100 0.342 0.000 0.999 31 T CB 1.903 71.079 68.868 0.514 0.000 1.098 31 T HN 0.993 nan 8.240 nan 0.000 0.477 32 G N 2.316 111.249 108.800 0.221 0.000 2.336 32 G HA2 0.346 4.306 3.960 -0.000 0.000 0.300 32 G HA3 0.346 4.306 3.960 -0.000 0.000 0.300 32 G C -1.479 173.250 174.900 -0.285 0.000 1.375 32 G CA -0.954 44.088 45.100 -0.096 0.000 0.885 32 G HN 0.885 nan 8.290 nan 0.000 0.599 33 L N 0.619 121.609 121.223 -0.388 0.000 2.482 33 L HA 0.367 4.707 4.340 -0.000 0.000 0.273 33 L C 1.617 178.456 176.870 -0.052 0.000 1.228 33 L CA -0.092 54.619 54.840 -0.215 0.000 0.827 33 L CB 0.764 42.765 42.059 -0.096 0.000 1.099 33 L HN 0.614 nan 8.230 nan 0.000 0.494 34 S N 1.258 116.944 115.700 -0.024 0.000 2.552 34 S HA 0.269 4.739 4.470 -0.000 0.000 0.289 34 S C 0.827 175.546 174.600 0.197 0.000 1.304 34 S CA 0.165 58.381 58.200 0.026 0.000 1.063 34 S CB 0.269 63.415 63.200 -0.089 0.000 0.848 34 S HN 1.006 nan 8.310 nan 0.000 0.499 35 A N 2.768 125.663 122.820 0.125 0.000 2.899 35 A HA -0.175 4.145 4.320 -0.000 0.000 0.257 35 A C 1.516 179.138 177.584 0.064 0.000 1.335 35 A CA 1.390 53.502 52.037 0.124 0.000 0.924 35 A CB -2.837 16.298 19.000 0.225 0.000 1.105 35 A HN 1.771 nan 8.150 nan 0.000 0.765 36 S N -1.648 114.070 115.700 0.030 0.000 2.522 36 S HA 0.393 4.863 4.470 -0.000 0.000 0.227 36 S C 2.117 176.709 174.600 -0.013 0.000 0.986 36 S CA 1.344 59.543 58.200 -0.002 0.000 0.929 36 S CB 0.057 63.238 63.200 -0.031 0.000 0.769 36 S HN 2.545 nan 8.310 nan 0.000 0.529 37 G N 1.246 110.035 108.800 -0.020 0.000 2.138 37 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.193 37 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.193 37 G C 0.656 175.520 174.900 -0.060 0.000 0.998 37 G CA 0.189 45.268 45.100 -0.036 0.000 0.668 37 G HN 0.476 nan 8.290 nan 0.000 0.516 38 K N 0.462 120.819 120.400 -0.072 0.000 2.032 38 K HA -0.054 4.266 4.320 -0.000 0.000 0.209 38 K C 2.673 179.189 176.600 -0.140 0.000 1.048 38 K CA 1.688 57.913 56.287 -0.104 0.000 0.927 38 K CB -0.299 32.125 32.500 -0.128 0.000 0.712 38 K HN 0.307 nan 8.250 nan 0.000 0.441 39 S N 0.204 115.814 115.700 -0.150 0.000 2.383 39 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 39 S C 1.909 176.426 174.600 -0.139 0.000 1.026 39 S CA 1.724 59.820 58.200 -0.172 0.000 0.981 39 S CB -0.323 62.778 63.200 -0.165 0.000 0.818 39 S HN 0.283 nan 8.310 nan 0.000 0.472 40 T N 2.781 117.275 114.554 -0.101 0.000 2.746 40 T HA 0.020 4.370 4.350 -0.000 0.000 0.267 40 T C 1.706 176.355 174.700 -0.086 0.000 1.039 40 T CA 1.334 63.385 62.100 -0.082 0.000 1.142 40 T CB -0.340 68.494 68.868 -0.055 0.000 0.866 40 T HN 0.319 nan 8.240 nan 0.000 0.444 41 L N 0.633 121.804 121.223 -0.086 0.000 2.056 41 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 41 L C 3.070 179.879 176.870 -0.102 0.000 1.078 41 L CA 1.159 55.951 54.840 -0.080 0.000 0.749 41 L CB -0.709 41.307 42.059 -0.071 0.000 0.901 41 L HN 0.250 nan 8.230 nan 0.000 0.433 42 A N -0.300 122.438 122.820 -0.137 0.000 1.902 42 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 42 A C 2.341 179.807 177.584 -0.198 0.000 1.181 42 A CA 1.671 53.606 52.037 -0.169 0.000 0.623 42 A CB -0.758 18.113 19.000 -0.215 0.000 0.818 42 A HN 0.193 nan 8.150 nan 0.000 0.443 43 V N 0.011 119.798 119.914 -0.211 0.000 2.295 43 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 43 V C 2.635 178.536 176.094 -0.322 0.000 1.049 43 V CA 2.465 64.582 62.300 -0.306 0.000 1.024 43 V CB -0.617 31.066 31.823 -0.234 0.000 0.648 43 V HN 0.749 nan 8.190 nan 0.000 0.447 44 E N 0.250 120.367 120.200 -0.139 0.000 2.106 44 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 44 E C 1.925 178.509 176.600 -0.027 0.000 0.984 44 E CA 1.278 57.661 56.400 -0.029 0.000 0.806 44 E CB -0.428 29.272 29.700 -0.001 0.000 0.750 44 E HN 0.413 nan 8.360 nan 0.000 0.458 45 L N 1.166 122.352 121.223 -0.062 0.000 2.046 45 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 45 L C 2.271 179.118 176.870 -0.039 0.000 1.077 45 L CA 2.438 57.256 54.840 -0.038 0.000 0.747 45 L CB -0.776 41.254 42.059 -0.049 0.000 0.896 45 L HN 0.321 nan 8.230 nan 0.000 0.432 46 E N -1.324 118.813 120.200 -0.105 0.000 2.058 46 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 46 E C 2.137 178.731 176.600 -0.010 0.000 0.997 46 E CA 1.721 58.064 56.400 -0.095 0.000 0.801 46 E CB -0.318 29.263 29.700 -0.198 0.000 0.746 46 E HN 0.739 nan 8.360 nan 0.000 0.450 47 H N -0.200 118.859 119.070 -0.018 0.000 2.352 47 H HA -0.124 4.432 4.556 0.000 0.000 0.299 47 H C 2.428 177.753 175.328 -0.006 0.000 1.097 47 H CA 1.560 57.602 56.048 -0.011 0.000 1.311 47 H CB 0.122 29.874 29.762 -0.017 0.000 1.377 47 H HN 0.286 nan 8.280 nan 0.000 0.504 48 Q N 0.248 120.120 119.800 0.121 0.000 2.119 48 Q HA -0.107 4.233 4.340 -0.000 0.000 0.201 48 Q C 2.454 178.483 176.000 0.049 0.000 0.972 48 Q CA 0.863 56.706 55.803 0.066 0.000 0.847 48 Q CB 0.091 28.856 28.738 0.045 0.000 0.903 48 Q HN 0.502 nan 8.270 nan 0.000 0.433 49 L N -0.177 121.073 121.223 0.046 0.000 2.017 49 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 49 L C 2.352 179.243 176.870 0.035 0.000 1.073 49 L CA 0.870 55.733 54.840 0.039 0.000 0.745 49 L CB -0.434 41.649 42.059 0.040 0.000 0.894 49 L HN 0.082 nan 8.230 nan 0.000 0.432 50 V N -0.283 119.662 119.914 0.051 0.000 2.283 50 V HA -0.201 3.919 4.120 -0.000 0.000 0.243 50 V C 2.568 178.681 176.094 0.032 0.000 1.039 50 V CA 1.649 63.977 62.300 0.047 0.000 1.016 50 V CB -0.508 31.369 31.823 0.090 0.000 0.650 50 V HN 0.377 nan 8.190 nan 0.000 0.449 51 R N 0.027 120.555 120.500 0.047 0.000 2.057 51 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 51 R C 2.052 178.358 176.300 0.010 0.000 1.136 51 R CA 1.673 57.786 56.100 0.021 0.000 0.952 51 R CB -0.397 29.909 30.300 0.010 0.000 0.848 51 R HN 0.457 nan 8.270 nan 0.000 0.430 52 D N -0.195 120.215 120.400 0.016 0.000 2.194 52 D HA -0.032 4.608 4.640 -0.000 0.000 0.204 52 D C 1.650 177.954 176.300 0.007 0.000 0.964 52 D CA 0.893 54.899 54.000 0.009 0.000 0.846 52 D CB 0.159 40.967 40.800 0.013 0.000 0.962 52 D HN -0.018 nan 8.370 nan 0.000 0.490 53 R N -0.335 120.170 120.500 0.009 0.000 2.397 53 R HA 0.210 4.550 4.340 -0.000 0.000 0.241 53 R C 0.795 177.088 176.300 -0.011 0.000 0.914 53 R CA 0.462 56.564 56.100 0.005 0.000 1.071 53 R CB -0.244 30.066 30.300 0.016 0.000 1.116 53 R HN 0.072 nan 8.270 nan 0.000 0.524 54 R N 0.401 120.889 120.500 -0.020 0.000 3.641 54 R HA -0.149 4.191 4.340 -0.000 0.000 0.286 54 R C 0.392 176.628 176.300 -0.107 0.000 1.153 54 R CA 1.181 57.248 56.100 -0.053 0.000 0.775 54 R CB -3.323 nan 30.300 nan 0.000 1.215 54 R HN 0.214 nan 8.270 nan 0.000 0.474 55 V N -3.736 116.129 119.914 -0.083 0.000 3.193 55 V HA 0.855 4.975 4.120 -0.000 0.000 0.320 55 V C 0.455 176.473 176.094 -0.126 0.000 1.112 55 V CA -1.680 60.553 62.300 -0.110 0.000 1.026 55 V CB 2.001 33.822 31.823 -0.004 0.000 1.128 55 V HN 0.522 nan 8.190 nan 0.000 0.452 56 H N 1.114 120.229 119.070 0.075 0.000 2.502 56 H HA 0.838 5.394 4.556 -0.000 0.000 0.327 56 H C 0.098 175.489 175.328 0.105 0.000 1.099 56 H CA 0.498 56.601 56.048 0.093 0.000 1.323 56 H CB 1.560 31.383 29.762 0.100 0.000 1.450 56 H HN 1.149 nan 8.280 nan 0.000 0.502 57 A N 3.354 126.320 122.820 0.243 0.000 2.549 57 A HA 0.518 4.838 4.320 -0.000 0.000 0.297 57 A C -2.084 175.614 177.584 0.189 0.000 1.061 57 A CA -0.618 51.520 52.037 0.168 0.000 0.690 57 A CB 2.103 21.152 19.000 0.082 0.000 1.287 57 A HN 0.595 nan 8.150 nan 0.000 0.402 58 Y N 0.732 120.990 120.300 -0.069 0.000 2.470 58 Y HA 0.641 5.191 4.550 -0.000 0.000 0.341 58 Y C -0.405 175.342 175.900 -0.255 0.000 1.021 58 Y CA -0.655 57.333 58.100 -0.187 0.000 1.025 58 Y CB 1.707 39.949 38.460 -0.364 0.000 1.266 58 Y HN 0.757 nan 8.280 nan 0.000 0.448 59 R N 5.767 125.757 120.500 -0.851 0.000 2.312 59 R HA 0.592 4.932 4.340 -0.000 0.000 0.311 59 R C -1.370 174.499 176.300 -0.718 0.000 1.004 59 R CA -0.732 54.982 56.100 -0.642 0.000 0.902 59 R CB 1.088 31.093 30.300 -0.491 0.000 1.073 59 R HN 0.604 nan 8.270 nan 0.000 0.457 60 L N 3.947 124.950 121.223 -0.367 0.000 2.287 60 L HA 0.412 4.752 4.340 -0.000 0.000 0.287 60 L C -0.458 176.316 176.870 -0.160 0.000 1.022 60 L CA -0.617 54.156 54.840 -0.112 0.000 0.814 60 L CB 1.225 43.360 42.059 0.127 0.000 1.217 60 L HN 0.754 nan 8.230 nan 0.000 0.420 61 D N 1.391 121.697 120.400 -0.155 0.000 2.752 61 D HA 0.275 4.915 4.640 -0.000 0.000 0.313 61 D C 0.884 177.101 176.300 -0.139 0.000 1.225 61 D CA -0.279 53.404 54.000 -0.528 0.000 0.976 61 D CB 0.891 41.437 40.800 -0.425 0.000 1.443 61 D HN 0.308 nan 8.370 nan 0.000 0.515 62 G N -0.651 108.051 108.800 -0.163 0.000 2.442 62 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 62 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 62 G C 0.843 175.916 174.900 0.288 0.000 1.141 62 G CA 1.006 46.228 45.100 0.204 0.000 0.763 62 G HN 0.509 nan 8.290 nan 0.000 0.554 63 D N 0.967 121.436 120.400 0.114 0.000 2.144 63 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 63 D C 2.182 178.522 176.300 0.066 0.000 0.984 63 D CA 1.362 55.377 54.000 0.025 0.000 0.834 63 D CB -0.155 40.580 40.800 -0.109 0.000 0.955 63 D HN 0.538 nan 8.370 nan 0.000 0.465 64 N N -0.267 118.487 118.700 0.089 0.000 2.236 64 N HA -0.020 4.720 4.740 -0.000 0.000 0.196 64 N C 1.120 176.746 175.510 0.192 0.000 1.114 64 N CA 0.124 53.245 53.050 0.118 0.000 0.859 64 N CB 0.372 38.906 38.487 0.077 0.000 0.982 64 N HN 0.123 nan 8.380 nan 0.000 0.493 65 I N 0.291 121.011 120.570 0.251 0.000 3.443 65 I HA 0.182 4.352 4.170 -0.000 0.000 0.277 65 I C 1.923 178.162 176.117 0.203 0.000 1.169 65 I CA 0.278 61.716 61.300 0.229 0.000 1.419 65 I CB -0.296 37.860 38.000 0.261 0.000 1.331 65 I HN 0.065 nan 8.210 nan 0.000 0.458 66 R N -0.080 120.581 120.500 0.268 0.000 2.307 66 R HA -0.009 4.331 4.340 -0.000 0.000 0.199 66 R C 1.131 177.425 176.300 -0.010 0.000 1.000 66 R CA 0.831 56.998 56.100 0.112 0.000 1.023 66 R CB 0.103 30.453 30.300 0.083 0.000 0.908 66 R HN 0.195 nan 8.270 nan 0.000 0.473 67 F N -1.787 118.200 119.950 0.062 0.000 2.678 67 F HA 0.303 4.830 4.527 0.000 0.000 0.305 67 F C 1.515 177.342 175.800 0.044 0.000 1.090 67 F CA -0.160 57.870 58.000 0.050 0.000 1.272 67 F CB 0.853 39.883 39.000 0.050 0.000 1.060 67 F HN -0.034 nan 8.300 nan 0.000 0.576 68 G N -0.480 108.440 108.800 0.201 0.000 2.665 68 G HA2 0.108 4.068 3.960 -0.000 0.000 0.204 68 G HA3 0.108 4.068 3.960 -0.000 0.000 0.204 68 G C 0.950 175.900 174.900 0.085 0.000 1.883 68 G CA 0.058 45.240 45.100 0.136 0.000 0.734 68 G HN 0.035 nan 8.290 nan 0.000 0.811 69 L N 1.080 122.354 121.223 0.085 0.000 2.021 69 L HA -0.013 4.327 4.340 -0.000 0.000 0.215 69 L C 1.071 177.955 176.870 0.023 0.000 1.074 69 L CA 1.979 56.852 54.840 0.055 0.000 0.760 69 L CB -0.430 41.668 42.059 0.066 0.000 0.889 69 L HN 0.236 nan 8.230 nan 0.000 0.433 70 N N -0.379 118.329 118.700 0.013 0.000 2.321 70 N HA 0.041 4.781 4.740 -0.000 0.000 0.242 70 N C 1.050 176.522 175.510 -0.063 0.000 1.141 70 N CA 0.333 53.361 53.050 -0.036 0.000 0.864 70 N CB 0.017 38.464 38.487 -0.067 0.000 1.100 70 N HN 0.588 nan 8.380 nan 0.000 0.510 71 K N 0.183 120.561 120.400 -0.036 0.000 2.362 71 K HA -0.100 4.220 4.320 -0.000 0.000 0.200 71 K C 0.429 176.983 176.600 -0.077 0.000 1.046 71 K CA 1.195 57.440 56.287 -0.070 0.000 0.952 71 K CB 0.054 32.542 32.500 -0.020 0.000 0.753 71 K HN 0.016 nan 8.250 nan 0.000 0.466 72 D N 1.195 121.560 120.400 -0.059 0.000 2.349 72 D HA -0.024 4.616 4.640 -0.000 0.000 0.224 72 D C 0.492 176.746 176.300 -0.077 0.000 1.029 72 D CA 0.169 54.136 54.000 -0.055 0.000 0.879 72 D CB -0.064 40.714 40.800 -0.036 0.000 0.906 72 D HN 0.256 nan 8.370 nan 0.000 0.528 73 L N -0.081 121.072 121.223 -0.116 0.000 2.334 73 L HA 0.650 4.990 4.340 -0.000 0.000 0.273 73 L C 1.046 177.774 176.870 -0.237 0.000 1.013 73 L CA -0.958 53.788 54.840 -0.156 0.000 0.816 73 L CB 2.188 44.143 42.059 -0.173 0.000 1.278 73 L HN -0.045 nan 8.230 nan 0.000 0.431 74 G N 0.325 108.986 108.800 -0.232 0.000 3.194 74 G HA2 0.380 4.340 3.960 -0.000 0.000 0.160 74 G HA3 0.380 4.340 3.960 -0.000 0.000 0.160 74 G C -0.286 174.268 174.900 -0.578 0.000 1.267 74 G CA -0.129 44.798 45.100 -0.288 0.000 0.962 74 G HN 0.439 nan 8.290 nan 0.000 0.612 75 F N 1.182 121.144 119.950 0.019 0.000 2.683 75 F HA 0.295 4.822 4.527 -0.000 0.000 0.306 75 F C 1.618 177.448 175.800 0.050 0.000 1.102 75 F CA -0.419 57.601 58.000 0.033 0.000 1.244 75 F CB 0.430 39.446 39.000 0.026 0.000 1.029 75 F HN 0.261 nan 8.300 nan 0.000 0.545 76 S N -0.339 115.438 115.700 0.128 0.000 2.580 76 S HA -0.036 4.434 4.470 -0.000 0.000 0.266 76 S C 1.477 176.145 174.600 0.113 0.000 1.354 76 S CA -0.203 58.061 58.200 0.107 0.000 1.008 76 S CB 0.988 64.220 63.200 0.053 0.000 0.898 76 S HN 0.505 nan 8.310 nan 0.000 0.555 77 E N 1.521 121.789 120.200 0.113 0.000 2.058 77 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 77 E C 2.157 178.754 176.600 -0.004 0.000 0.997 77 E CA 1.372 57.829 56.400 0.096 0.000 0.801 77 E CB -0.684 29.015 29.700 -0.001 0.000 0.746 77 E HN 0.851 nan 8.360 nan 0.000 0.450 78 A N 1.006 123.810 122.820 -0.027 0.000 1.933 78 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 78 A C 1.817 179.380 177.584 -0.034 0.000 1.175 78 A CA 1.940 53.949 52.037 -0.047 0.000 0.628 78 A CB -0.526 18.450 19.000 -0.040 0.000 0.814 78 A HN 0.302 nan 8.150 nan 0.000 0.444 79 D N -0.796 119.589 120.400 -0.026 0.000 2.178 79 D HA -0.057 4.583 4.640 -0.000 0.000 0.202 79 D C 2.198 178.465 176.300 -0.056 0.000 0.974 79 D CA 0.819 54.784 54.000 -0.058 0.000 0.841 79 D CB -0.238 40.506 40.800 -0.093 0.000 0.953 79 D HN 0.445 nan 8.370 nan 0.000 0.478 80 R N 0.292 120.800 120.500 0.013 0.000 2.090 80 R HA 0.009 4.349 4.340 -0.000 0.000 0.228 80 R C 1.800 178.152 176.300 0.087 0.000 1.110 80 R CA 0.626 56.772 56.100 0.076 0.000 0.973 80 R CB -0.058 30.391 30.300 0.248 0.000 0.869 80 R HN 0.149 nan 8.270 nan 0.000 0.440 81 N N 0.984 119.711 118.700 0.044 0.000 2.069 81 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 81 N C 1.717 177.225 175.510 -0.004 0.000 1.031 81 N CA 1.350 54.402 53.050 0.003 0.000 0.852 81 N CB -0.206 38.237 38.487 -0.073 0.000 1.018 81 N HN 0.203 nan 8.380 nan 0.000 0.423 82 E N 1.128 121.314 120.200 -0.025 0.000 2.106 82 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 82 E C 1.603 178.179 176.600 -0.040 0.000 0.984 82 E CA 0.828 57.208 56.400 -0.033 0.000 0.806 82 E CB -0.350 29.325 29.700 -0.043 0.000 0.750 82 E HN 0.277 nan 8.360 nan 0.000 0.458 83 N N -0.086 118.579 118.700 -0.059 0.000 2.043 83 N HA -0.143 4.597 4.740 -0.000 0.000 0.193 83 N C 1.543 176.995 175.510 -0.097 0.000 1.037 83 N CA 1.871 54.857 53.050 -0.107 0.000 0.851 83 N CB -0.194 38.213 38.487 -0.134 0.000 1.027 83 N HN 0.158 nan 8.380 nan 0.000 0.422 84 I N 0.848 121.415 120.570 -0.004 0.000 2.315 84 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 84 I C 2.432 178.620 176.117 0.118 0.000 1.117 84 I CA 0.872 62.239 61.300 0.113 0.000 1.404 84 I CB -1.263 36.875 38.000 0.230 0.000 1.071 84 I HN 0.347 nan 8.210 nan 0.000 0.419 85 R N 1.213 121.742 120.500 0.050 0.000 2.080 85 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 85 R C 2.477 178.806 176.300 0.048 0.000 1.137 85 R CA 1.647 57.768 56.100 0.033 0.000 0.943 85 R CB -0.078 30.223 30.300 0.001 0.000 0.846 85 R HN 0.284 nan 8.270 nan 0.000 0.431 86 R N -0.038 120.475 120.500 0.021 0.000 2.075 86 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 86 R C 2.414 178.748 176.300 0.056 0.000 1.126 86 R CA 1.600 57.714 56.100 0.024 0.000 0.963 86 R CB -0.351 29.945 30.300 -0.006 0.000 0.858 86 R HN 0.302 nan 8.270 nan 0.000 0.435 87 I N 0.718 121.301 120.570 0.021 0.000 2.226 87 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 87 I C 2.584 178.864 176.117 0.273 0.000 1.100 87 I CA 1.250 62.569 61.300 0.032 0.000 1.374 87 I CB -0.336 37.494 38.000 -0.283 0.000 1.057 87 I HN 0.199 nan 8.210 nan 0.000 0.413 88 A N 0.185 123.229 122.820 0.372 0.000 1.933 88 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 88 A C 2.238 180.018 177.584 0.327 0.000 1.175 88 A CA 1.383 53.710 52.037 0.483 0.000 0.628 88 A CB -0.387 18.775 19.000 0.269 0.000 0.814 88 A HN 0.339 nan 8.150 nan 0.000 0.444 89 E N -0.113 120.192 120.200 0.175 0.000 2.110 89 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 89 E C 2.176 178.858 176.600 0.136 0.000 0.988 89 E CA 1.325 57.784 56.400 0.099 0.000 0.804 89 E CB -0.438 29.294 29.700 0.053 0.000 0.745 89 E HN 0.420 nan 8.360 nan 0.000 0.458 90 V N 1.514 121.543 119.914 0.192 0.000 2.358 90 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 90 V C 2.451 178.784 176.094 0.398 0.000 1.047 90 V CA 1.617 64.073 62.300 0.260 0.000 1.035 90 V CB -0.772 31.214 31.823 0.271 0.000 0.658 90 V HN 0.224 nan 8.190 nan 0.000 0.452 91 A N 0.049 123.120 122.820 0.418 0.000 1.933 91 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 91 A C 2.333 180.201 177.584 0.473 0.000 1.175 91 A CA 2.218 54.554 52.037 0.499 0.000 0.628 91 A CB -0.491 18.850 19.000 0.570 0.000 0.814 91 A HN 0.548 nan 8.150 nan 0.000 0.444 92 K N -0.189 120.374 120.400 0.272 0.000 2.097 92 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 92 K C 1.833 178.459 176.600 0.043 0.000 1.049 92 K CA 1.369 57.623 56.287 -0.055 0.000 0.933 92 K CB -0.330 31.971 32.500 -0.332 0.000 0.717 92 K HN 0.481 nan 8.250 nan 0.000 0.442 93 L N -0.045 121.217 121.223 0.066 0.000 2.046 93 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 93 L C 2.314 179.145 176.870 -0.064 0.000 1.077 93 L CA 1.270 56.090 54.840 -0.033 0.000 0.747 93 L CB -0.465 41.539 42.059 -0.090 0.000 0.896 93 L HN 0.137 nan 8.230 nan 0.000 0.432 94 F N -0.016 119.981 119.950 0.077 0.000 2.134 94 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 94 F C 2.593 178.447 175.800 0.089 0.000 1.097 94 F CA 1.323 59.373 58.000 0.083 0.000 1.264 94 F CB -0.596 38.488 39.000 0.140 0.000 1.001 94 F HN 0.006 nan 8.300 nan 0.000 0.479 95 A N -0.412 122.582 122.820 0.291 0.000 1.902 95 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 95 A C 1.847 179.499 177.584 0.114 0.000 1.181 95 A CA 2.029 54.192 52.037 0.210 0.000 0.623 95 A CB -1.038 18.116 19.000 0.258 0.000 0.818 95 A HN 0.383 nan 8.150 nan 0.000 0.443 96 D N 0.091 120.529 120.400 0.063 0.000 2.178 96 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 96 D C 2.053 178.354 176.300 0.002 0.000 0.980 96 D CA 1.727 55.736 54.000 0.015 0.000 0.842 96 D CB -0.064 40.724 40.800 -0.021 0.000 0.948 96 D HN 0.476 nan 8.370 nan 0.000 0.472 97 S N -0.933 114.759 115.700 -0.015 0.000 2.607 97 S HA -0.038 4.432 4.470 -0.000 0.000 0.224 97 S C 0.485 175.094 174.600 0.015 0.000 0.969 97 S CA 0.528 58.703 58.200 -0.040 0.000 0.927 97 S CB -0.710 62.410 63.200 -0.134 0.000 0.772 97 S HN 0.476 nan 8.310 nan 0.000 0.533 98 N N -0.315 118.422 118.700 0.061 0.000 2.926 98 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 98 N C -0.513 175.084 175.510 0.145 0.000 1.100 98 N CA 0.594 53.700 53.050 0.093 0.000 0.777 98 N CB -1.625 36.911 38.487 0.082 0.000 1.112 98 N HN 0.422 nan 8.380 nan 0.000 0.552 99 S N -0.012 115.795 115.700 0.179 0.000 2.664 99 S HA 0.722 5.192 4.470 -0.000 0.000 0.304 99 S C -0.271 174.458 174.600 0.214 0.000 1.099 99 S CA -0.695 57.649 58.200 0.241 0.000 1.003 99 S CB 1.177 64.580 63.200 0.338 0.000 1.092 99 S HN 0.236 nan 8.310 nan 0.000 0.525 100 I N 2.886 123.568 120.570 0.186 0.000 2.304 100 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 100 I C 0.369 176.563 176.117 0.128 0.000 1.018 100 I CA -0.521 60.858 61.300 0.131 0.000 1.260 100 I CB 1.119 39.172 38.000 0.090 0.000 1.390 100 I HN 0.667 nan 8.210 nan 0.000 0.475 101 A N 8.294 131.197 122.820 0.140 0.000 2.328 101 A HA 0.696 5.016 4.320 -0.000 0.000 0.284 101 A C -0.366 177.222 177.584 0.007 0.000 1.160 101 A CA -0.310 51.779 52.037 0.085 0.000 0.818 101 A CB 0.204 19.328 19.000 0.207 0.000 1.087 101 A HN 0.702 nan 8.150 nan 0.000 0.504 102 I N 2.844 123.365 120.570 -0.082 0.000 2.382 102 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 102 I C 0.352 176.355 176.117 -0.190 0.000 1.002 102 I CA -0.269 60.954 61.300 -0.129 0.000 1.135 102 I CB 2.119 40.030 38.000 -0.149 0.000 1.288 102 I HN 0.724 nan 8.210 nan 0.000 0.448 103 T N 1.087 115.504 114.554 -0.228 0.000 2.859 103 T HA 0.534 4.884 4.350 -0.000 0.000 0.281 103 T C -0.095 174.327 174.700 -0.464 0.000 1.005 103 T CA -0.713 61.203 62.100 -0.306 0.000 1.025 103 T CB 1.627 70.234 68.868 -0.436 0.000 0.977 103 T HN 0.386 nan 8.240 nan 0.000 0.458 104 S N 2.423 117.724 115.700 -0.665 0.000 2.158 104 S HA 0.544 5.014 4.470 -0.000 0.000 0.160 104 S C -1.368 172.614 174.600 -1.029 0.000 1.693 104 S CA -0.649 57.146 58.200 -0.674 0.000 1.251 104 S CB -0.523 62.360 63.200 -0.528 0.000 1.153 104 S HN 0.625 nan 8.310 nan 0.000 0.439 105 F N 0.373 120.162 119.950 -0.269 0.000 2.576 105 F HA 0.540 5.067 4.527 -0.000 0.000 0.313 105 F C 1.337 177.124 175.800 -0.023 0.000 1.078 105 F CA -1.143 56.781 58.000 -0.128 0.000 0.921 105 F CB 0.821 39.737 39.000 -0.139 0.000 1.232 105 F HN 0.201 nan 8.300 nan 0.000 0.459 106 I N 0.922 121.609 120.570 0.195 0.000 2.151 106 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 106 I C 0.953 177.272 176.117 0.337 0.000 1.080 106 I CA 1.536 62.953 61.300 0.194 0.000 1.339 106 I CB -0.494 37.583 38.000 0.128 0.000 1.039 106 I HN 0.791 nan 8.210 nan 0.000 0.409 107 S N -0.176 115.733 115.700 0.348 0.000 3.356 107 S HA -0.116 4.354 4.470 -0.000 0.000 0.376 107 S C -1.171 173.576 174.600 0.246 0.000 0.924 107 S CA 0.420 58.854 58.200 0.390 0.000 1.316 107 S CB -1.662 61.961 63.200 0.705 0.000 0.922 107 S HN 0.416 nan 8.310 nan 0.000 0.553 108 P HA 0.041 nan 4.420 nan 0.000 0.236 108 P C -0.122 176.866 177.300 -0.520 0.000 1.177 108 P CA 0.763 63.704 63.100 -0.266 0.000 0.773 108 P CB -0.070 31.449 31.700 -0.302 0.000 0.878 109 Y N 0.042 120.310 120.300 -0.052 0.000 2.335 109 Y HA 0.368 4.918 4.550 -0.000 0.000 0.339 109 Y C 1.974 177.810 175.900 -0.106 0.000 0.987 109 Y CA -0.627 57.421 58.100 -0.086 0.000 1.140 109 Y CB 0.795 39.232 38.460 -0.039 0.000 1.173 109 Y HN -0.283 nan 8.280 nan 0.000 0.486 110 R N 2.084 122.580 120.500 -0.007 0.000 2.096 110 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 110 R C 2.200 178.469 176.300 -0.051 0.000 1.127 110 R CA 1.680 57.739 56.100 -0.069 0.000 0.968 110 R CB 0.101 30.338 30.300 -0.105 0.000 0.861 110 R HN 0.686 nan 8.270 nan 0.000 0.440 111 K N 0.162 120.552 120.400 -0.017 0.000 2.097 111 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 111 K C 0.826 177.384 176.600 -0.069 0.000 1.049 111 K CA 1.983 58.238 56.287 -0.053 0.000 0.933 111 K CB 0.065 32.533 32.500 -0.054 0.000 0.717 111 K HN 0.142 nan 8.250 nan 0.000 0.442 112 D N 0.288 120.675 120.400 -0.021 0.000 2.194 112 D HA -0.063 4.577 4.640 -0.000 0.000 0.204 112 D C 1.951 178.174 176.300 -0.129 0.000 0.964 112 D CA 0.785 54.764 54.000 -0.036 0.000 0.846 112 D CB 0.019 40.858 40.800 0.066 0.000 0.962 112 D HN 0.253 nan 8.370 nan 0.000 0.490 113 R N 0.573 120.988 120.500 -0.142 0.000 2.090 113 R HA -0.064 4.276 4.340 -0.000 0.000 0.228 113 R C 1.350 177.402 176.300 -0.412 0.000 1.110 113 R CA 0.925 56.824 56.100 -0.334 0.000 0.973 113 R CB -0.018 30.162 30.300 -0.200 0.000 0.869 113 R HN 0.129 nan 8.270 nan 0.000 0.440 114 D N -0.197 120.041 120.400 -0.270 0.000 2.149 114 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 114 D C 1.711 177.828 176.300 -0.306 0.000 0.972 114 D CA 1.252 55.086 54.000 -0.277 0.000 0.835 114 D CB -0.279 40.419 40.800 -0.171 0.000 0.966 114 D HN 0.089 nan 8.370 nan 0.000 0.476 115 T N 0.570 114.977 114.554 -0.245 0.000 2.746 115 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 115 T C 2.006 176.542 174.700 -0.273 0.000 1.039 115 T CA 1.395 63.370 62.100 -0.207 0.000 1.142 115 T CB -0.232 68.552 68.868 -0.140 0.000 0.866 115 T HN 0.191 nan 8.240 nan 0.000 0.444 116 A N 1.746 124.331 122.820 -0.391 0.000 1.902 116 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 116 A C 2.285 179.425 177.584 -0.740 0.000 1.181 116 A CA 1.850 53.615 52.037 -0.453 0.000 0.623 116 A CB -0.598 17.974 19.000 -0.713 0.000 0.818 116 A HN 0.446 nan 8.150 nan 0.000 0.443 117 R N -1.031 118.704 120.500 -1.275 0.000 2.073 117 R HA -0.209 4.131 4.340 -0.000 0.000 0.234 117 R C 2.217 178.200 176.300 -0.528 0.000 1.134 117 R CA 1.898 57.132 56.100 -1.444 0.000 0.952 117 R CB -0.303 29.380 30.300 -1.029 0.000 0.850 117 R HN 0.415 nan 8.270 nan 0.000 0.433 118 Q N 0.698 120.291 119.800 -0.345 0.000 2.124 118 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 118 Q C 1.965 177.898 176.000 -0.113 0.000 0.977 118 Q CA 1.216 56.913 55.803 -0.177 0.000 0.850 118 Q CB -0.466 28.183 28.738 -0.148 0.000 0.901 118 Q HN 0.324 nan 8.270 nan 0.000 0.429 119 L N -0.210 120.944 121.223 -0.115 0.000 2.079 119 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 119 L C 1.985 178.805 176.870 -0.083 0.000 1.081 119 L CA 1.883 56.674 54.840 -0.081 0.000 0.752 119 L CB -0.329 41.690 42.059 -0.066 0.000 0.896 119 L HN 0.345 nan 8.230 nan 0.000 0.433 120 H N -0.696 118.320 119.070 -0.091 0.000 2.355 120 H HA -0.003 4.553 4.556 -0.000 0.000 0.303 120 H C 1.900 177.233 175.328 0.008 0.000 1.061 120 H CA 1.594 57.649 56.048 0.011 0.000 1.368 120 H CB 0.246 30.084 29.762 0.127 0.000 1.412 120 H HN 0.505 nan 8.280 nan 0.000 0.523 121 E N 0.997 121.257 120.200 0.101 0.000 2.208 121 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 121 E C 0.478 177.096 176.600 0.029 0.000 0.988 121 E CA 0.024 56.464 56.400 0.067 0.000 0.828 121 E CB 0.348 30.071 29.700 0.038 0.000 0.763 121 E HN 0.009 nan 8.360 nan 0.000 0.478 122 V N 2.086 121.999 119.914 -0.001 0.000 2.479 122 V HA -0.027 4.093 4.120 -0.000 0.000 0.281 122 V C 1.346 177.435 176.094 -0.007 0.000 1.031 122 V CA 0.424 62.717 62.300 -0.011 0.000 1.038 122 V CB 0.846 32.651 31.823 -0.030 0.000 0.981 122 V HN 0.231 nan 8.190 nan 0.000 0.478 123 A N 5.089 127.909 122.820 0.000 0.000 1.896 123 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 123 A C 1.505 179.085 177.584 -0.007 0.000 1.206 123 A CA 2.120 54.158 52.037 0.002 0.000 0.647 123 A CB -1.104 17.899 19.000 0.004 0.000 0.828 123 A HN 1.704 nan 8.150 nan 0.000 0.455 130 G N 0.752 109.577 108.800 0.041 0.000 2.532 130 G HA2 0.726 4.686 3.960 -0.000 0.000 0.291 130 G HA3 0.726 4.686 3.960 -0.000 0.000 0.291 130 G C -1.046 173.895 174.900 0.069 0.000 1.349 130 G CA -0.789 44.340 45.100 0.049 0.000 1.038 130 G HN 0.777 nan 8.290 nan 0.000 0.518 131 L N 0.545 121.829 121.223 0.102 0.000 2.346 131 L HA 0.374 4.714 4.340 -0.000 0.000 0.276 131 L C -2.307 174.665 176.870 0.171 0.000 1.006 131 L CA -1.835 53.082 54.840 0.128 0.000 0.817 131 L CB 2.676 44.839 42.059 0.172 0.000 1.272 131 L HN 0.258 nan 8.230 nan 0.000 0.421 132 P HA 0.069 nan 4.420 nan 0.000 0.268 132 P C -1.274 176.109 177.300 0.139 0.000 1.205 132 P CA 0.115 63.242 63.100 0.045 0.000 0.771 132 P CB 0.345 31.838 31.700 -0.345 0.000 0.858 133 F N 3.520 123.475 119.950 0.007 0.000 2.496 133 F HA 0.391 4.918 4.527 0.000 0.000 0.341 133 F C -1.133 174.686 175.800 0.031 0.000 1.134 133 F CA -0.810 57.152 58.000 -0.064 0.000 0.968 133 F CB 1.125 40.040 39.000 -0.142 0.000 1.205 133 F HN -0.069 nan 8.300 nan 0.000 0.436 134 V N 5.952 125.746 119.914 -0.199 0.000 2.294 134 V HA 0.221 4.341 4.120 -0.000 0.000 0.272 134 V C -0.085 175.893 176.094 -0.194 0.000 1.027 134 V CA -0.653 61.620 62.300 -0.045 0.000 0.823 134 V CB 1.086 32.977 31.823 0.114 0.000 1.030 134 V HN 0.719 nan 8.190 nan 0.000 0.457 135 E N 4.104 124.249 120.200 -0.092 0.000 2.194 135 E HA 0.429 4.779 4.350 -0.000 0.000 0.284 135 E C -1.157 175.471 176.600 0.048 0.000 1.035 135 E CA -0.366 56.037 56.400 0.005 0.000 0.836 135 E CB 1.384 31.168 29.700 0.139 0.000 1.070 135 E HN 0.494 nan 8.360 nan 0.000 0.401 136 V N 6.186 126.163 119.914 0.105 0.000 2.334 136 V HA 0.080 4.200 4.120 -0.000 0.000 0.281 136 V C -0.726 175.514 176.094 0.245 0.000 1.016 136 V CA -0.851 61.520 62.300 0.119 0.000 0.832 136 V CB 0.658 32.517 31.823 0.060 0.000 0.999 136 V HN 0.602 nan 8.190 nan 0.000 0.439 137 Y N 5.814 126.182 120.300 0.113 0.000 2.504 137 Y HA 0.419 4.969 4.550 -0.000 0.000 0.351 137 Y C 0.026 176.028 175.900 0.169 0.000 0.988 137 Y CA -1.028 57.168 58.100 0.160 0.000 1.239 137 Y CB 1.138 39.676 38.460 0.129 0.000 1.128 137 Y HN 0.393 nan 8.280 nan 0.000 0.525 138 V N 7.244 127.290 119.914 0.220 0.000 2.322 138 V HA 0.104 4.224 4.120 -0.000 0.000 0.258 138 V C -0.191 175.812 176.094 -0.152 0.000 1.074 138 V CA -0.473 61.825 62.300 -0.003 0.000 0.909 138 V CB 0.475 32.307 31.823 0.015 0.000 1.090 138 V HN 0.611 nan 8.190 nan 0.000 0.486 139 D N 4.688 124.872 120.400 -0.360 0.000 2.392 139 D HA 0.522 5.162 4.640 -0.000 0.000 0.228 139 D C -0.522 175.730 176.300 -0.079 0.000 1.074 139 D CA -0.095 53.612 54.000 -0.489 0.000 0.838 139 D CB 1.774 42.107 40.800 -0.780 0.000 1.067 139 D HN 0.448 nan 8.370 nan 0.000 0.511 140 V N 1.663 121.552 119.914 -0.042 0.000 2.925 140 V HA 0.760 4.880 4.120 -0.000 0.000 0.311 140 V C -2.820 173.213 176.094 -0.102 0.000 1.104 140 V CA -2.224 60.084 62.300 0.013 0.000 0.954 140 V CB 1.798 33.639 31.823 0.031 0.000 1.022 140 V HN 0.293 nan 8.190 nan 0.000 0.427 141 P HA 0.199 nan 4.420 nan 0.000 0.271 141 P C 0.870 178.078 177.300 -0.152 0.000 1.216 141 P CA 0.045 63.039 63.100 -0.176 0.000 0.776 141 P CB 1.426 32.971 31.700 -0.260 0.000 0.881 142 V N 3.241 123.090 119.914 -0.108 0.000 2.469 142 V HA -0.263 3.857 4.120 -0.000 0.000 0.251 142 V C 1.966 177.910 176.094 -0.251 0.000 1.064 142 V CA 2.426 64.637 62.300 -0.147 0.000 1.066 142 V CB -0.989 30.809 31.823 -0.041 0.000 0.667 142 V HN 0.727 nan 8.190 nan 0.000 0.461 143 E N -0.714 119.375 120.200 -0.186 0.000 2.204 143 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 143 E C 2.053 178.532 176.600 -0.200 0.000 0.989 143 E CA 1.672 57.959 56.400 -0.189 0.000 0.824 143 E CB -0.423 29.197 29.700 -0.133 0.000 0.756 143 E HN 0.502 nan 8.360 nan 0.000 0.477 144 V N 1.875 121.671 119.914 -0.198 0.000 2.323 144 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 144 V C 2.652 178.648 176.094 -0.164 0.000 1.041 144 V CA 1.745 63.946 62.300 -0.165 0.000 1.025 144 V CB -0.626 31.092 31.823 -0.174 0.000 0.656 144 V HN 0.469 nan 8.190 nan 0.000 0.451 145 A N -0.373 122.322 122.820 -0.208 0.000 1.933 145 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 145 A C 2.136 179.487 177.584 -0.389 0.000 1.175 145 A CA 1.880 53.786 52.037 -0.219 0.000 0.628 145 A CB -0.476 18.410 19.000 -0.189 0.000 0.814 145 A HN 0.632 nan 8.150 nan 0.000 0.444 146 E N -0.658 119.193 120.200 -0.581 0.000 2.204 146 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 146 E C 1.740 178.218 176.600 -0.203 0.000 0.989 146 E CA 0.912 57.006 56.400 -0.510 0.000 0.824 146 E CB -0.030 29.417 29.700 -0.422 0.000 0.756 146 E HN 0.523 nan 8.360 nan 0.000 0.477 147 Q N -0.105 119.602 119.800 -0.156 0.000 2.425 147 Q HA 0.051 4.391 4.340 -0.000 0.000 0.204 147 Q C 1.602 177.569 176.000 -0.054 0.000 0.933 147 Q CA 0.475 56.226 55.803 -0.087 0.000 0.939 147 Q CB 0.324 29.015 28.738 -0.078 0.000 1.044 147 Q HN 0.257 nan 8.270 nan 0.000 0.513 148 R N 0.383 120.852 120.500 -0.052 0.000 2.055 148 R HA -0.018 4.322 4.340 -0.000 0.000 0.221 148 R C 0.365 176.674 176.300 0.016 0.000 1.154 148 R CA 0.295 56.387 56.100 -0.013 0.000 0.975 148 R CB -0.088 30.211 30.300 -0.002 0.000 0.869 148 R HN 0.030 nan 8.270 nan 0.000 0.437 149 D N 0.634 121.066 120.400 0.055 0.000 2.813 149 D HA -0.099 4.541 4.640 -0.000 0.000 0.218 149 D C -1.412 174.934 176.300 0.076 0.000 1.240 149 D CA 0.194 54.274 54.000 0.135 0.000 0.644 149 D CB 0.075 40.935 40.800 0.100 0.000 0.966 149 D HN 0.232 nan 8.370 nan 0.000 0.398 150 P HA -0.199 nan 4.420 nan 0.000 0.217 150 P C 0.619 177.935 177.300 0.027 0.000 1.148 150 P CA 1.361 64.483 63.100 0.037 0.000 0.828 150 P CB 0.146 31.866 31.700 0.035 0.000 0.783 151 K N -1.470 118.948 120.400 0.031 0.000 2.414 151 K HA 0.343 4.663 4.320 -0.000 0.000 0.204 151 K C 1.083 177.674 176.600 -0.014 0.000 1.026 151 K CA 0.410 56.703 56.287 0.010 0.000 1.108 151 K CB 0.076 32.586 32.500 0.015 0.000 0.855 151 K HN 0.092 nan 8.250 nan 0.000 0.517 152 G N 1.697 110.493 108.800 -0.007 0.000 2.168 152 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 152 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 152 G C 0.753 175.590 174.900 -0.105 0.000 0.997 152 G CA 0.400 45.480 45.100 -0.032 0.000 0.708 152 G HN 0.291 nan 8.290 nan 0.000 0.520 153 L N -1.854 119.268 121.223 -0.168 0.000 2.141 153 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 153 L C 2.531 178.955 176.870 -0.744 0.000 1.094 153 L CA 1.288 55.860 54.840 -0.446 0.000 0.763 153 L CB -0.470 41.309 42.059 -0.467 0.000 0.908 153 L HN 0.296 nan 8.230 nan 0.000 0.437 154 Y N 0.574 120.590 120.300 -0.472 0.000 2.224 154 Y HA -0.254 4.296 4.550 -0.000 0.000 0.289 154 Y C 2.765 178.495 175.900 -0.282 0.000 1.146 154 Y CA 1.577 59.432 58.100 -0.408 0.000 1.182 154 Y CB -0.247 38.130 38.460 -0.139 0.000 0.983 154 Y HN 0.091 nan 8.280 nan 0.000 0.524 155 K N 0.780 121.152 120.400 -0.047 0.000 2.057 155 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 155 K C 1.867 178.403 176.600 -0.108 0.000 1.049 155 K CA 1.593 57.846 56.287 -0.055 0.000 0.931 155 K CB -0.078 32.398 32.500 -0.040 0.000 0.714 155 K HN 0.212 nan 8.250 nan 0.000 0.440 156 K N 0.071 120.367 120.400 -0.173 0.000 2.097 156 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 156 K C 2.181 178.666 176.600 -0.191 0.000 1.049 156 K CA 1.267 57.451 56.287 -0.172 0.000 0.933 156 K CB -0.159 32.222 32.500 -0.199 0.000 0.717 156 K HN 0.219 nan 8.250 nan 0.000 0.442 157 A N 1.720 124.350 122.820 -0.318 0.000 1.898 157 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 157 A C 2.043 179.580 177.584 -0.079 0.000 1.181 157 A CA 1.160 53.060 52.037 -0.229 0.000 0.620 157 A CB -0.345 18.424 19.000 -0.385 0.000 0.819 157 A HN 0.202 nan 8.150 nan 0.000 0.442 158 R N -0.259 120.205 120.500 -0.061 0.000 2.152 158 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 158 R C 1.483 177.773 176.300 -0.017 0.000 1.117 158 R CA 1.444 57.538 56.100 -0.010 0.000 0.981 158 R CB -0.203 30.097 30.300 0.001 0.000 0.870 158 R HN 0.657 nan 8.270 nan 0.000 0.451 159 E N -0.722 119.456 120.200 -0.036 0.000 2.489 159 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 159 E C 0.782 177.369 176.600 -0.022 0.000 1.057 159 E CA 0.334 56.718 56.400 -0.027 0.000 0.866 159 E CB 0.587 30.267 29.700 -0.034 0.000 0.916 159 E HN 0.509 nan 8.360 nan 0.000 0.500 160 G N 0.792 109.578 108.800 -0.024 0.000 2.159 160 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.256 160 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.256 160 G C 1.023 175.913 174.900 -0.018 0.000 0.977 160 G CA 0.407 45.500 45.100 -0.012 0.000 0.652 160 G HN 0.241 nan 8.290 nan 0.000 0.531 161 V N 0.108 119.999 119.914 -0.037 0.000 2.453 161 V HA 0.207 4.327 4.120 -0.000 0.000 0.247 161 V C 1.568 177.639 176.094 -0.039 0.000 1.048 161 V CA 1.725 64.003 62.300 -0.038 0.000 1.049 161 V CB -0.060 31.733 31.823 -0.051 0.000 0.672 161 V HN 0.476 nan 8.190 nan 0.000 0.457 162 I N 1.074 121.606 120.570 -0.064 0.000 2.362 162 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 162 I C -0.099 176.022 176.117 0.007 0.000 0.994 162 I CA -0.605 60.670 61.300 -0.042 0.000 1.158 162 I CB 1.379 39.319 38.000 -0.101 0.000 1.315 162 I HN 0.022 nan 8.210 nan 0.000 0.451 163 K N 4.742 125.166 120.400 0.039 0.000 2.098 163 K HA 0.267 4.587 4.320 -0.000 0.000 0.257 163 K C 0.126 176.783 176.600 0.096 0.000 0.999 163 K CA -0.504 55.820 56.287 0.062 0.000 0.924 163 K CB 0.501 33.035 32.500 0.057 0.000 1.028 163 K HN 0.513 nan 8.250 nan 0.000 0.466 164 E N 0.629 120.888 120.200 0.099 0.000 2.183 164 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 164 E C -1.024 175.633 176.600 0.095 0.000 1.364 164 E CA 0.367 56.827 56.400 0.101 0.000 0.700 164 E CB -1.319 28.443 29.700 0.104 0.000 1.106 164 E HN 0.320 nan 8.360 nan 0.000 0.347 165 F N 1.083 121.004 119.950 -0.049 0.000 2.405 165 F HA 0.147 4.674 4.527 -0.000 0.000 0.355 165 F C 0.698 176.454 175.800 -0.073 0.000 1.121 165 F CA -0.445 57.483 58.000 -0.120 0.000 1.112 165 F CB 1.040 39.934 39.000 -0.177 0.000 1.126 165 F HN -0.166 nan 8.300 nan 0.000 0.481 166 T N 5.202 119.415 114.554 -0.568 0.000 2.849 166 T HA 0.312 4.662 4.350 -0.000 0.000 0.289 166 T C 1.064 175.706 174.700 -0.098 0.000 1.010 166 T CA 1.398 63.323 62.100 -0.292 0.000 1.161 166 T CB 0.030 68.701 68.868 -0.329 0.000 0.989 166 T HN 1.142 nan 8.240 nan 0.000 0.523 167 G N 2.518 111.366 108.800 0.080 0.000 2.241 167 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 167 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 167 G C 0.694 175.733 174.900 0.232 0.000 0.998 167 G CA 0.227 45.438 45.100 0.186 0.000 0.621 167 G HN 0.604 nan 8.290 nan 0.000 0.519 168 I N 0.519 121.242 120.570 0.254 0.000 3.570 168 I HA 0.231 4.401 4.170 -0.000 0.000 0.270 168 I C 1.971 178.179 176.117 0.152 0.000 1.162 168 I CA 2.021 63.457 61.300 0.226 0.000 1.413 168 I CB -0.138 38.034 38.000 0.286 0.000 1.437 168 I HN 0.624 nan 8.210 nan 0.000 0.457 169 S N -0.247 115.543 115.700 0.151 0.000 3.031 169 S HA 0.741 5.211 4.470 -0.000 0.000 0.253 169 S C 0.163 174.817 174.600 0.091 0.000 0.996 169 S CA -0.218 58.047 58.200 0.108 0.000 1.098 169 S CB 0.631 63.892 63.200 0.102 0.000 1.042 169 S HN 0.258 nan 8.310 nan 0.000 0.593 170 A N 1.990 124.856 122.820 0.077 0.000 2.594 170 A HA 0.893 5.213 4.320 -0.000 0.000 0.295 170 A C -3.239 174.364 177.584 0.032 0.000 1.071 170 A CA -1.592 50.476 52.037 0.051 0.000 0.685 170 A CB 1.030 20.047 19.000 0.028 0.000 1.285 170 A HN 0.168 nan 8.150 nan 0.000 0.405 171 P HA 0.394 nan 4.420 nan 0.000 0.276 171 P C -1.543 175.728 177.300 -0.048 0.000 1.252 171 P CA -0.013 63.082 63.100 -0.009 0.000 0.802 171 P CB 0.722 32.416 31.700 -0.010 0.000 1.035 172 Y N -0.022 120.224 120.300 -0.090 0.000 2.329 172 Y HA 0.291 4.841 4.550 -0.000 0.000 0.328 172 Y C -0.593 175.264 175.900 -0.072 0.000 0.992 172 Y CA -0.662 57.379 58.100 -0.099 0.000 1.151 172 Y CB 1.628 40.072 38.460 -0.026 0.000 1.150 172 Y HN 0.298 nan 8.280 nan 0.000 0.450 173 E N 5.211 124.916 120.200 -0.825 0.000 2.035 173 E HA 0.556 4.906 4.350 -0.000 0.000 0.271 173 E C -0.504 175.665 176.600 -0.719 0.000 0.953 173 E CA -0.710 55.377 56.400 -0.522 0.000 0.777 173 E CB 1.000 30.519 29.700 -0.302 0.000 1.104 173 E HN 0.730 nan 8.360 nan 0.000 0.408 174 A N 5.212 127.748 122.820 -0.473 0.000 2.445 174 A HA 0.253 4.573 4.320 -0.000 0.000 0.242 174 A C -1.997 175.329 177.584 -0.430 0.000 1.075 174 A CA -1.122 50.629 52.037 -0.476 0.000 0.777 174 A CB -0.179 18.677 19.000 -0.241 0.000 1.013 174 A HN 0.373 nan 8.150 nan 0.000 0.493 175 P HA 0.205 nan 4.420 nan 0.000 0.271 175 P C 0.499 177.675 177.300 -0.206 0.000 1.216 175 P CA 0.438 63.367 63.100 -0.285 0.000 0.771 175 P CB 1.261 32.832 31.700 -0.216 0.000 0.864 176 A N 4.019 126.763 122.820 -0.126 0.000 1.929 176 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 176 A C 0.700 178.251 177.584 -0.054 0.000 1.176 176 A CA 1.185 53.174 52.037 -0.080 0.000 0.628 176 A CB -0.749 18.215 19.000 -0.060 0.000 0.816 176 A HN 0.710 nan 8.150 nan 0.000 0.444 177 N N 0.008 118.681 118.700 -0.044 0.000 2.711 177 N HA 0.262 5.002 4.740 -0.000 0.000 0.263 177 N C -3.077 172.429 175.510 -0.008 0.000 1.667 177 N CA -0.885 52.155 53.050 -0.017 0.000 0.785 177 N CB 1.520 40.006 38.487 -0.003 0.000 1.231 177 N HN 0.261 nan 8.380 nan 0.000 0.503 178 P HA 0.149 nan 4.420 nan 0.000 0.272 178 P C 0.146 177.423 177.300 -0.039 0.000 1.223 178 P CA -0.089 63.017 63.100 0.011 0.000 0.784 178 P CB 1.633 33.374 31.700 0.069 0.000 0.923 179 E N 0.421 120.552 120.200 -0.114 0.000 2.106 179 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 179 E C 0.267 176.592 176.600 -0.459 0.000 0.984 179 E CA 1.161 57.336 56.400 -0.375 0.000 0.806 179 E CB -0.117 29.250 29.700 -0.555 0.000 0.750 179 E HN 0.252 nan 8.360 nan 0.000 0.458 180 V N -0.021 119.758 119.914 -0.225 0.000 2.709 180 V HA 0.257 4.377 4.120 -0.000 0.000 0.308 180 V C -0.901 175.255 176.094 0.103 0.000 1.062 180 V CA -0.894 61.351 62.300 -0.092 0.000 0.901 180 V CB 1.839 33.612 31.823 -0.084 0.000 1.003 180 V HN 0.168 nan 8.190 nan 0.000 0.425 181 H N 3.350 122.420 119.070 0.001 0.000 2.762 181 H HA 0.656 5.212 4.556 0.000 0.000 0.310 181 H C -1.601 173.700 175.328 -0.045 0.000 1.004 181 H CA -0.587 55.478 56.048 0.029 0.000 1.267 181 H CB 1.758 31.557 29.762 0.061 0.000 1.437 181 H HN 0.489 nan 8.280 nan 0.000 0.498 182 V N 6.643 126.533 119.914 -0.040 0.000 2.333 182 V HA 0.126 4.246 4.120 -0.000 0.000 0.274 182 V C 0.094 175.999 176.094 -0.315 0.000 1.028 182 V CA -0.710 61.480 62.300 -0.184 0.000 0.851 182 V CB 1.103 32.866 31.823 -0.101 0.000 1.000 182 V HN 0.732 nan 8.190 nan 0.000 0.456 183 K N 3.678 123.806 120.400 -0.454 0.000 2.150 183 K HA 0.180 4.500 4.320 -0.000 0.000 0.261 183 K C 0.302 176.490 176.600 -0.687 0.000 1.127 183 K CA -0.154 55.810 56.287 -0.539 0.000 0.989 183 K CB -0.073 32.064 32.500 -0.604 0.000 1.475 183 K HN 0.464 nan 8.250 nan 0.000 0.391 184 N N 3.011 121.511 118.700 -0.334 0.000 3.091 184 N HA 0.002 4.742 4.740 -0.000 0.000 0.301 184 N C -1.609 173.846 175.510 -0.090 0.000 1.325 184 N CA -0.222 52.701 53.050 -0.211 0.000 1.143 184 N CB -0.092 38.336 38.487 -0.099 0.000 1.450 184 N HN 0.328 nan 8.380 nan 0.000 0.542 185 Y N -2.465 117.780 120.300 -0.092 0.000 2.492 185 Y HA 0.455 5.005 4.550 0.000 0.000 0.346 185 Y C 0.189 176.050 175.900 -0.065 0.000 0.997 185 Y CA -1.415 56.640 58.100 -0.075 0.000 1.025 185 Y CB 0.725 39.139 38.460 -0.078 0.000 1.263 185 Y HN 0.039 nan 8.280 nan 0.000 0.454 186 E N 1.239 121.481 120.200 0.068 0.000 2.269 186 E HA -0.243 4.107 4.350 -0.000 0.000 0.223 186 E C -1.395 175.165 176.600 -0.066 0.000 1.244 186 E CA 0.635 57.042 56.400 0.011 0.000 0.713 186 E CB -0.731 29.002 29.700 0.055 0.000 1.178 186 E HN 0.528 nan 8.360 nan 0.000 0.370 187 L N 0.075 121.245 121.223 -0.088 0.000 2.441 187 L HA 0.449 4.789 4.340 -0.000 0.000 0.270 187 L C -2.591 174.233 176.870 -0.077 0.000 0.973 187 L CA -1.908 52.863 54.840 -0.115 0.000 0.842 187 L CB 1.464 43.406 42.059 -0.194 0.000 1.239 187 L HN -0.252 nan 8.230 nan 0.000 0.406 188 P HA 0.052 nan 4.420 nan 0.000 0.266 188 P C 0.899 178.171 177.300 -0.047 0.000 1.195 188 P CA -0.150 62.923 63.100 -0.044 0.000 0.768 188 P CB 1.004 32.682 31.700 -0.037 0.000 0.838 189 V N 2.688 122.579 119.914 -0.037 0.000 2.392 189 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 189 V C 1.768 177.844 176.094 -0.030 0.000 1.059 189 V CA 2.111 64.389 62.300 -0.036 0.000 1.051 189 V CB -0.720 31.087 31.823 -0.027 0.000 0.658 189 V HN 0.506 nan 8.190 nan 0.000 0.455 190 Q N -0.038 119.748 119.800 -0.023 0.000 2.170 190 Q HA -0.167 4.173 4.340 -0.000 0.000 0.203 190 Q C 1.853 177.839 176.000 -0.023 0.000 0.976 190 Q CA 2.044 57.837 55.803 -0.017 0.000 0.858 190 Q CB -0.414 28.317 28.738 -0.012 0.000 0.907 190 Q HN 0.670 nan 8.270 nan 0.000 0.433 191 D N -0.094 120.285 120.400 -0.034 0.000 2.149 191 D HA -0.052 4.588 4.640 -0.000 0.000 0.201 191 D C 1.682 177.954 176.300 -0.046 0.000 0.972 191 D CA 1.303 55.278 54.000 -0.041 0.000 0.835 191 D CB -0.294 40.473 40.800 -0.055 0.000 0.966 191 D HN 0.278 nan 8.370 nan 0.000 0.476 192 A N 0.511 123.297 122.820 -0.056 0.000 1.902 192 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 192 A C 2.442 180.006 177.584 -0.033 0.000 1.181 192 A CA 1.161 53.162 52.037 -0.060 0.000 0.623 192 A CB -0.745 18.213 19.000 -0.071 0.000 0.818 192 A HN 0.144 nan 8.150 nan 0.000 0.443 193 V N 0.191 120.091 119.914 -0.024 0.000 2.427 193 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 193 V C 2.511 178.609 176.094 0.007 0.000 1.051 193 V CA 2.313 64.609 62.300 -0.008 0.000 1.048 193 V CB -0.633 31.186 31.823 -0.006 0.000 0.666 193 V HN 0.716 nan 8.190 nan 0.000 0.456 194 K N 0.077 120.477 120.400 0.001 0.000 2.097 194 K HA -0.263 4.057 4.320 -0.000 0.000 0.206 194 K C 2.246 178.859 176.600 0.020 0.000 1.049 194 K CA 1.795 58.088 56.287 0.009 0.000 0.933 194 K CB -0.168 32.331 32.500 -0.002 0.000 0.717 194 K HN 0.529 nan 8.250 nan 0.000 0.442 195 Q N 0.451 120.258 119.800 0.012 0.000 2.084 195 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 195 Q C 1.958 178.003 176.000 0.075 0.000 0.978 195 Q CA 1.837 57.657 55.803 0.028 0.000 0.844 195 Q CB -0.059 28.676 28.738 -0.005 0.000 0.898 195 Q HN 0.429 nan 8.270 nan 0.000 0.426 196 I N 0.222 120.831 120.570 0.066 0.000 2.202 196 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 196 I C 2.200 178.405 176.117 0.147 0.000 1.091 196 I CA 0.945 62.312 61.300 0.111 0.000 1.368 196 I CB -0.195 37.846 38.000 0.068 0.000 1.058 196 I HN 0.261 nan 8.210 nan 0.000 0.410 197 I N 0.626 121.249 120.570 0.089 0.000 2.315 197 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 197 I C 1.995 178.148 176.117 0.061 0.000 1.117 197 I CA 1.257 62.602 61.300 0.075 0.000 1.404 197 I CB -0.494 37.533 38.000 0.046 0.000 1.071 197 I HN 0.239 nan 8.210 nan 0.000 0.419 198 D N 0.256 120.691 120.400 0.059 0.000 2.117 198 D HA -0.244 4.396 4.640 -0.000 0.000 0.197 198 D C 1.895 178.211 176.300 0.027 0.000 0.987 198 D CA 1.317 55.338 54.000 0.034 0.000 0.829 198 D CB -0.407 40.416 40.800 0.039 0.000 0.961 198 D HN 0.349 nan 8.370 nan 0.000 0.460 199 Y N 1.505 121.812 120.300 0.012 0.000 2.128 199 Y HA -0.192 4.358 4.550 0.000 0.000 0.284 199 Y C 2.143 178.041 175.900 -0.003 0.000 1.154 199 Y CA 1.391 59.499 58.100 0.013 0.000 1.149 199 Y CB -0.514 37.971 38.460 0.042 0.000 0.976 199 Y HN -0.072 nan 8.280 nan 0.000 0.505 200 L N -0.114 121.063 121.223 -0.078 0.000 2.042 200 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 200 L C 2.129 178.859 176.870 -0.234 0.000 1.076 200 L CA 1.656 56.453 54.840 -0.072 0.000 0.749 200 L CB -0.687 41.471 42.059 0.165 0.000 0.893 200 L HN 0.218 nan 8.230 nan 0.000 0.432 201 D N -0.481 119.829 120.400 -0.150 0.000 2.178 201 D HA -0.146 4.494 4.640 -0.000 0.000 0.202 201 D C 2.285 178.453 176.300 -0.220 0.000 0.974 201 D CA 1.909 55.825 54.000 -0.140 0.000 0.841 201 D CB -0.129 40.629 40.800 -0.070 0.000 0.953 201 D HN 0.426 nan 8.370 nan 0.000 0.478 202 T N -1.333 113.046 114.554 -0.291 0.000 2.962 202 T HA -0.078 4.272 4.350 -0.000 0.000 0.270 202 T C 1.495 175.959 174.700 -0.393 0.000 1.088 202 T CA 0.715 62.641 62.100 -0.290 0.000 1.127 202 T CB 0.106 68.819 68.868 -0.258 0.000 0.883 202 T HN -0.108 nan 8.240 nan 0.000 0.493 203 K N 0.785 120.808 120.400 -0.628 0.000 2.367 203 K HA 0.329 4.649 4.320 -0.000 0.000 0.194 203 K C 1.599 177.814 176.600 -0.643 0.000 1.027 203 K CA 0.538 56.344 56.287 -0.802 0.000 1.075 203 K CB -0.183 31.366 32.500 -1.584 0.000 0.845 203 K HN 0.556 nan 8.250 nan 0.000 0.529 204 G N 1.876 110.436 108.800 -0.401 0.000 2.221 204 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.265 204 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.265 204 G C 0.290 175.167 174.900 -0.038 0.000 1.041 204 G CA 0.257 45.253 45.100 -0.174 0.000 0.807 204 G HN 0.221 nan 8.290 nan 0.000 0.502 205 Y N -0.773 119.507 120.300 -0.034 0.000 2.561 205 Y HA 0.390 4.940 4.550 -0.000 0.000 0.291 205 Y C 1.843 177.749 175.900 0.010 0.000 1.141 205 Y CA 0.175 58.275 58.100 -0.001 0.000 1.303 205 Y CB 0.128 38.594 38.460 0.010 0.000 1.015 205 Y HN 0.369 nan 8.280 nan 0.000 0.547 206 L N 1.302 122.609 121.223 0.140 0.000 2.333 206 L HA 0.449 4.789 4.340 -0.000 0.000 0.269 206 L C -2.111 174.788 176.870 0.048 0.000 1.010 206 L CA -2.282 52.610 54.840 0.087 0.000 0.818 206 L CB 1.470 43.569 42.059 0.067 0.000 1.306 206 L HN -0.180 nan 8.230 nan 0.000 0.430 207 P HA 0.134 nan 4.420 nan 0.000 0.271 207 P C -0.573 176.734 177.300 0.013 0.000 1.218 207 P CA -0.396 62.718 63.100 0.022 0.000 0.780 207 P CB 0.834 32.543 31.700 0.016 0.000 0.901 208 A N 1.787 124.612 122.820 0.007 0.000 2.587 208 A HA 0.376 4.696 4.320 -0.000 0.000 0.233 208 A C 0.963 178.548 177.584 0.001 0.000 1.049 208 A CA 0.452 52.489 52.037 0.001 0.000 0.754 208 A CB -0.578 18.421 19.000 -0.001 0.000 0.977 208 A HN 0.836 nan 8.150 nan 0.000 0.509 209 K N 0.000 120.400 120.400 -0.000 0.000 2.780 209 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 209 K CA 0.000 56.287 56.287 0.000 0.000 0.838 209 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 209 K HN 0.000 nan 8.250 nan 0.000 0.543