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 3nxd_1_C DATA FIRST_RESID 25 DATA SEQUENCE EVLEVKTGVD SITEVECFLT PEMGDPDEHL RGFSKSISIS DTFESDSPNR DATA SEQUENCE DMLPCYSVAR IPLPNLNEDL XXXXILMWEA VTLKTEVIGV TSLMNVHSNG DATA SEQUENCE QATHDNGAGK PVQGTSFHFF SVGGEALELQ GVLFNYRTKY PDGTIFPKNA DATA SEQUENCE TVQSQVMNTE HKAYLDKNKA YPVECWVPDP TRNENTRYFG TLTGGENVPP DATA SEQUENCE VLHITNTATT VLLDEFGVGP LCKGDNLYLS AVDVCGMFTN RSGSQQWRGL DATA SEQUENCE SRYFKVQLRK RRVKN 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.577 176.600 -0.039 0.000 1.382 25 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 25 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 26 V N 5.618 125.507 119.914 -0.041 0.000 2.350 26 V HA 0.346 4.462 4.120 -0.005 0.000 0.276 26 V C 0.231 176.312 176.094 -0.021 0.000 1.028 26 V CA -0.514 61.770 62.300 -0.028 0.000 0.860 26 V CB 0.863 32.673 31.823 -0.022 0.000 0.990 26 V HN 0.575 nan 8.190 nan 0.000 0.453 27 L N 3.092 124.303 121.223 -0.020 0.000 2.884 27 L HA 0.574 4.911 4.340 -0.005 0.000 0.199 27 L C 0.854 177.717 176.870 -0.011 0.000 1.828 27 L CA -0.320 54.510 54.840 -0.016 0.000 2.124 27 L CB 0.173 42.219 42.059 -0.021 0.000 2.736 27 L HN 0.761 nan 8.230 nan 0.000 0.592 28 E N 0.701 120.893 120.200 -0.013 0.000 2.373 28 E HA 0.171 4.518 4.350 -0.005 0.000 0.263 28 E C -0.813 175.778 176.600 -0.014 0.000 1.073 28 E CA -0.383 56.011 56.400 -0.009 0.000 0.894 28 E CB 1.014 30.708 29.700 -0.009 0.000 1.008 28 E HN 0.120 nan 8.360 nan 0.000 0.420 29 V N 2.556 122.467 119.914 -0.005 0.000 2.555 29 V HA 0.095 4.212 4.120 -0.005 0.000 0.286 29 V C 0.901 176.985 176.094 -0.016 0.000 1.044 29 V CA -0.299 61.997 62.300 -0.007 0.000 1.026 29 V CB 0.627 32.458 31.823 0.013 0.000 0.981 29 V HN 0.611 nan 8.190 nan 0.000 0.480 30 K N 2.956 123.335 120.400 -0.036 0.000 2.298 30 K HA 0.353 4.670 4.320 -0.005 0.000 0.280 30 K C 0.406 176.996 176.600 -0.016 0.000 1.032 30 K CA -0.236 56.026 56.287 -0.041 0.000 0.958 30 K CB 0.784 33.235 32.500 -0.081 0.000 0.978 30 K HN 0.977 nan 8.250 nan 0.000 0.472 31 T N -0.004 114.546 114.554 -0.008 0.000 2.922 31 T HA 0.825 5.171 4.350 -0.005 0.000 0.281 31 T C 0.366 175.071 174.700 0.008 0.000 1.005 31 T CA -0.160 61.944 62.100 0.007 0.000 0.982 31 T CB 1.588 70.461 68.868 0.009 0.000 1.158 31 T HN 0.816 nan 8.240 nan 0.000 0.566 32 G N -0.951 107.859 108.800 0.018 0.000 2.541 32 G HA2 -0.010 3.947 3.960 -0.005 0.000 0.686 32 G HA3 -0.010 3.947 3.960 -0.005 0.000 0.686 32 G C 0.318 175.238 174.900 0.033 0.000 1.286 32 G CA -0.335 44.777 45.100 0.020 0.000 0.894 32 G HN 1.215 nan 8.290 nan 0.000 0.575 33 V N 0.342 120.276 119.914 0.033 0.000 2.358 33 V HA -0.053 4.063 4.120 -0.005 0.000 0.246 33 V C 2.427 178.558 176.094 0.062 0.000 1.047 33 V CA 2.847 65.172 62.300 0.042 0.000 1.035 33 V CB -0.631 31.212 31.823 0.033 0.000 0.658 33 V HN 0.936 nan 8.190 nan 0.000 0.452 34 D N 0.413 120.850 120.400 0.063 0.000 2.336 34 D HA -0.059 4.577 4.640 -0.005 0.000 0.229 34 D C 1.760 178.138 176.300 0.130 0.000 1.061 34 D CA 0.925 54.981 54.000 0.093 0.000 0.875 34 D CB -0.335 40.506 40.800 0.068 0.000 0.904 34 D HN 0.576 nan 8.370 nan 0.000 0.525 35 S N -0.839 114.924 115.700 0.105 0.000 2.575 35 S HA 0.207 4.673 4.470 -0.005 0.000 0.215 35 S C 0.410 175.151 174.600 0.235 0.000 0.966 35 S CA -0.521 57.732 58.200 0.088 0.000 0.911 35 S CB -0.237 62.979 63.200 0.027 0.000 0.780 35 S HN 0.110 nan 8.310 nan 0.000 0.514 36 I N 0.642 121.380 120.570 0.280 0.000 2.569 36 I HA 0.592 4.758 4.170 -0.005 0.000 0.296 36 I C -0.049 176.189 176.117 0.202 0.000 1.028 36 I CA -0.073 61.400 61.300 0.288 0.000 1.082 36 I CB 2.468 40.553 38.000 0.141 0.000 1.264 36 I HN 0.038 nan 8.210 nan 0.000 0.429 37 T N 3.591 118.143 114.554 -0.003 0.000 2.841 37 T HA 0.527 4.873 4.350 -0.005 0.000 0.296 37 T C -1.721 172.848 174.700 -0.219 0.000 1.166 37 T CA -0.551 61.402 62.100 -0.245 0.000 1.007 37 T CB 1.561 70.013 68.868 -0.692 0.000 1.253 37 T HN 0.668 nan 8.240 nan 0.000 0.511 38 E N 1.477 121.559 120.200 -0.197 0.000 2.272 38 E HA 0.646 4.993 4.350 -0.005 0.000 0.269 38 E C -1.725 174.779 176.600 -0.160 0.000 0.877 38 E CA -0.707 55.610 56.400 -0.138 0.000 0.755 38 E CB 1.863 31.521 29.700 -0.070 0.000 1.192 38 E HN 0.374 nan 8.360 nan 0.000 0.422 39 V N 3.969 123.793 119.914 -0.150 0.000 2.448 39 V HA 0.413 4.530 4.120 -0.005 0.000 0.295 39 V C -0.576 175.445 176.094 -0.120 0.000 1.025 39 V CA -0.495 61.715 62.300 -0.150 0.000 0.859 39 V CB 1.653 33.371 31.823 -0.176 0.000 0.988 39 V HN 0.723 nan 8.190 nan 0.000 0.431 40 E N 3.856 123.995 120.200 -0.101 0.000 2.263 40 E HA 0.719 5.066 4.350 -0.005 0.000 0.268 40 E C -1.208 175.358 176.600 -0.058 0.000 0.884 40 E CA -0.380 55.970 56.400 -0.083 0.000 0.766 40 E CB 2.012 31.724 29.700 0.021 0.000 1.196 40 E HN 0.986 nan 8.360 nan 0.000 0.416 41 C N 1.533 120.790 119.300 -0.070 0.000 3.259 41 C HA 0.757 5.214 4.460 -0.005 0.000 0.344 41 C C -1.718 173.335 174.990 0.106 0.000 1.401 41 C CA -1.245 57.745 59.018 -0.046 0.000 1.219 41 C CB 0.018 27.631 27.740 -0.212 0.000 1.521 41 C HN 0.700 nan 8.230 nan 0.000 0.455 42 F N 0.115 120.131 119.950 0.110 0.000 2.495 42 F HA 0.880 5.404 4.527 -0.005 0.000 0.327 42 F C -1.128 174.749 175.800 0.129 0.000 1.103 42 F CA -1.386 56.713 58.000 0.165 0.000 0.949 42 F CB 0.792 39.881 39.000 0.148 0.000 1.142 42 F HN 0.492 nan 8.300 nan 0.000 0.457 43 L N 3.535 124.948 121.223 0.316 0.000 2.287 43 L HA 0.448 4.785 4.340 -0.005 0.000 0.287 43 L C 0.298 177.347 176.870 0.298 0.000 1.022 43 L CA -0.261 54.705 54.840 0.211 0.000 0.814 43 L CB 1.717 43.903 42.059 0.211 0.000 1.217 43 L HN 0.926 nan 8.230 nan 0.000 0.420 44 T N 2.130 116.849 114.554 0.275 0.000 2.913 44 T HA 0.479 4.825 4.350 -0.005 0.000 0.297 44 T C -2.390 172.412 174.700 0.171 0.000 1.029 44 T CA -1.508 60.739 62.100 0.244 0.000 1.104 44 T CB 0.815 69.826 68.868 0.237 0.000 0.964 44 T HN 0.311 nan 8.240 nan 0.000 0.532 45 P HA 0.312 nan 4.420 nan 0.000 0.276 45 P C -0.694 176.665 177.300 0.097 0.000 1.244 45 P CA -0.399 62.765 63.100 0.106 0.000 0.801 45 P CB 0.645 32.387 31.700 0.070 0.000 1.006 46 E N 2.549 122.802 120.200 0.088 0.000 2.489 46 E HA 0.217 4.563 4.350 -0.005 0.000 0.232 46 E C 0.412 177.055 176.600 0.071 0.000 0.990 46 E CA -0.513 55.940 56.400 0.089 0.000 0.768 46 E CB 0.966 30.727 29.700 0.102 0.000 1.270 46 E HN 0.357 nan 8.360 nan 0.000 0.423 47 M N -0.461 119.188 119.600 0.082 0.000 2.509 47 M HA 0.182 4.658 4.480 -0.005 0.000 0.250 47 M C 1.187 177.568 176.300 0.135 0.000 1.132 47 M CA 0.612 55.967 55.300 0.091 0.000 1.080 47 M CB 0.290 32.960 32.600 0.117 0.000 1.408 47 M HN 0.606 nan 8.290 nan 0.000 0.484 48 G N -0.227 108.651 108.800 0.130 0.000 3.134 48 G HA2 -0.159 3.797 3.960 -0.005 0.000 0.195 48 G HA3 -0.159 3.797 3.960 -0.005 0.000 0.195 48 G C -0.390 174.586 174.900 0.126 0.000 1.054 48 G CA -0.244 44.936 45.100 0.134 0.000 0.828 48 G HN 0.322 nan 8.290 nan 0.000 0.462 49 D N 0.950 121.439 120.400 0.148 0.000 3.038 49 D HA -0.125 4.511 4.640 -0.005 0.000 0.229 49 D C -0.834 175.526 176.300 0.101 0.000 1.182 49 D CA 1.142 55.223 54.000 0.134 0.000 0.852 49 D CB -0.449 40.415 40.800 0.107 0.000 0.932 49 D HN 0.472 nan 8.370 nan 0.000 0.406 50 P HA -0.117 nan 4.420 nan 0.000 0.221 50 P C 0.355 177.682 177.300 0.044 0.000 1.150 50 P CA 1.464 64.609 63.100 0.074 0.000 0.800 50 P CB 0.426 32.174 31.700 0.080 0.000 0.787 51 D N -1.896 118.524 120.400 0.034 0.000 2.812 51 D HA 0.010 4.647 4.640 -0.005 0.000 0.318 51 D C 0.894 177.161 176.300 -0.055 0.000 1.234 51 D CA -0.722 53.272 54.000 -0.011 0.000 0.989 51 D CB -0.033 40.761 40.800 -0.010 0.000 1.442 51 D HN -0.028 nan 8.370 nan 0.000 0.537 52 E N -1.090 119.003 120.200 -0.179 0.000 2.409 52 E HA -0.195 4.151 4.350 -0.005 0.000 0.198 52 E C 0.400 176.826 176.600 -0.289 0.000 1.024 52 E CA 0.924 57.166 56.400 -0.263 0.000 0.861 52 E CB -0.377 29.094 29.700 -0.381 0.000 0.788 52 E HN 0.429 nan 8.360 nan 0.000 0.521 53 H N -0.084 118.990 119.070 0.007 0.000 2.652 53 H HA 0.289 4.842 4.556 -0.006 0.000 0.274 53 H C 0.861 176.182 175.328 -0.010 0.000 1.021 53 H CA 0.154 56.197 56.048 -0.009 0.000 1.187 53 H CB 0.732 30.472 29.762 -0.037 0.000 1.505 53 H HN 0.156 nan 8.280 nan 0.000 0.530 54 L N 1.412 122.695 121.223 0.100 0.000 3.141 54 L HA 0.231 4.567 4.340 -0.005 0.000 0.267 54 L C 0.539 177.568 176.870 0.266 0.000 1.281 54 L CA -0.460 54.449 54.840 0.115 0.000 1.037 54 L CB 0.501 42.577 42.059 0.027 0.000 1.407 54 L HN -0.142 nan 8.230 nan 0.000 0.566 55 R N 0.980 121.608 120.500 0.212 0.000 2.502 55 R HA 0.263 4.600 4.340 -0.005 0.000 0.292 55 R C 1.244 177.688 176.300 0.241 0.000 0.998 55 R CA 1.453 57.668 56.100 0.191 0.000 1.056 55 R CB 0.196 30.573 30.300 0.130 0.000 0.939 55 R HN 0.397 nan 8.270 nan 0.000 0.411 56 G N 2.630 111.528 108.800 0.164 0.000 2.194 56 G HA2 -0.264 3.692 3.960 -0.005 0.000 0.236 56 G HA3 -0.264 3.692 3.960 -0.005 0.000 0.236 56 G C -0.202 174.642 174.900 -0.093 0.000 0.987 56 G CA -0.025 45.089 45.100 0.023 0.000 0.635 56 G HN 0.484 nan 8.290 nan 0.000 0.520 57 F N 1.594 121.599 119.950 0.092 0.000 2.523 57 F HA 0.703 5.227 4.527 -0.004 0.000 0.329 57 F C 0.967 176.855 175.800 0.147 0.000 1.061 57 F CA -0.232 57.841 58.000 0.123 0.000 0.967 57 F CB 1.981 41.040 39.000 0.098 0.000 1.218 57 F HN 0.235 nan 8.300 nan 0.000 0.480 58 S N 1.020 116.955 115.700 0.392 0.000 2.693 58 S HA 0.395 4.861 4.470 -0.005 0.000 0.276 58 S C -0.387 174.365 174.600 0.253 0.000 1.192 58 S CA -1.009 57.385 58.200 0.322 0.000 0.994 58 S CB 1.291 64.757 63.200 0.444 0.000 1.012 58 S HN 0.667 nan 8.310 nan 0.000 0.550 59 K N 0.977 121.488 120.400 0.185 0.000 2.414 59 K HA 0.120 4.437 4.320 -0.005 0.000 0.272 59 K C 0.261 176.918 176.600 0.096 0.000 0.993 59 K CA -0.082 56.277 56.287 0.121 0.000 0.964 59 K CB 0.225 32.781 32.500 0.092 0.000 0.925 59 K HN 0.854 nan 8.250 nan 0.000 0.487 60 S N 3.204 118.935 115.700 0.052 0.000 2.558 60 S HA -0.001 4.466 4.470 -0.005 0.000 0.293 60 S C 0.332 174.922 174.600 -0.016 0.000 1.292 60 S CA -0.352 57.850 58.200 0.004 0.000 1.063 60 S CB -0.065 63.129 63.200 -0.010 0.000 0.831 60 S HN 0.440 nan 8.310 nan 0.000 0.499 61 I N 3.418 123.943 120.570 -0.074 0.000 2.396 61 I HA 0.190 4.357 4.170 -0.005 0.000 0.289 61 I C 0.813 176.893 176.117 -0.062 0.000 1.056 61 I CA -0.081 61.173 61.300 -0.077 0.000 1.365 61 I CB 0.699 38.590 38.000 -0.183 0.000 1.407 61 I HN 0.839 nan 8.210 nan 0.000 0.509 62 S N 6.767 122.446 115.700 -0.035 0.000 2.651 62 S HA 0.745 5.212 4.470 -0.005 0.000 0.291 62 S C -0.485 174.092 174.600 -0.037 0.000 1.141 62 S CA -0.867 57.312 58.200 -0.036 0.000 1.027 62 S CB 1.772 64.955 63.200 -0.028 0.000 1.043 62 S HN 0.414 nan 8.310 nan 0.000 0.530 63 I N 2.447 122.996 120.570 -0.035 0.000 2.404 63 I HA 0.299 4.466 4.170 -0.005 0.000 0.293 63 I C 0.615 176.714 176.117 -0.030 0.000 0.992 63 I CA -0.631 60.652 61.300 -0.029 0.000 1.149 63 I CB 2.023 40.012 38.000 -0.018 0.000 1.315 63 I HN 0.889 nan 8.210 nan 0.000 0.446 64 S N 3.210 118.886 115.700 -0.040 0.000 2.573 64 S HA 0.050 4.517 4.470 -0.005 0.000 0.277 64 S C 0.618 175.206 174.600 -0.020 0.000 1.346 64 S CA -0.515 57.657 58.200 -0.047 0.000 1.034 64 S CB 0.963 64.111 63.200 -0.086 0.000 0.879 64 S HN 0.570 nan 8.310 nan 0.000 0.528 65 D N 1.136 121.523 120.400 -0.021 0.000 2.178 65 D HA 0.028 4.665 4.640 -0.005 0.000 0.202 65 D C 1.186 177.493 176.300 0.012 0.000 0.974 65 D CA 1.761 55.757 54.000 -0.006 0.000 0.841 65 D CB -0.235 40.557 40.800 -0.013 0.000 0.953 65 D HN 0.855 nan 8.370 nan 0.000 0.478 66 T N -3.934 110.628 114.554 0.012 0.000 2.865 66 T HA 0.289 4.636 4.350 -0.005 0.000 0.294 66 T C 0.585 175.330 174.700 0.075 0.000 1.119 66 T CA -0.872 61.258 62.100 0.051 0.000 1.007 66 T CB 1.157 70.046 68.868 0.034 0.000 1.225 66 T HN -0.175 nan 8.240 nan 0.000 0.515 67 F N 1.685 121.618 119.950 -0.028 0.000 2.134 67 F HA 0.011 4.534 4.527 -0.006 0.000 0.299 67 F C 2.553 178.312 175.800 -0.069 0.000 1.097 67 F CA 2.134 60.117 58.000 -0.029 0.000 1.264 67 F CB -0.102 38.885 39.000 -0.021 0.000 1.001 67 F HN 0.871 nan 8.300 nan 0.000 0.479 68 E N -0.817 119.393 120.200 0.017 0.000 2.274 68 E HA -0.143 4.203 4.350 -0.005 0.000 0.194 68 E C 1.636 178.134 176.600 -0.170 0.000 0.996 68 E CA 1.212 57.548 56.400 -0.107 0.000 0.840 68 E CB -0.653 29.023 29.700 -0.041 0.000 0.772 68 E HN 0.425 nan 8.360 nan 0.000 0.491 69 S N 0.575 116.194 115.700 -0.134 0.000 2.634 69 S HA -0.002 4.465 4.470 -0.005 0.000 0.221 69 S C 0.230 174.724 174.600 -0.176 0.000 0.952 69 S CA -0.291 57.828 58.200 -0.135 0.000 0.930 69 S CB -0.151 62.999 63.200 -0.083 0.000 0.780 69 S HN 0.105 nan 8.310 nan 0.000 0.498 70 D N 2.473 122.725 120.400 -0.247 0.000 2.502 70 D HA 0.136 4.773 4.640 -0.005 0.000 0.249 70 D C -0.504 175.617 176.300 -0.299 0.000 1.188 70 D CA 0.794 54.627 54.000 -0.279 0.000 0.890 70 D CB 0.302 40.874 40.800 -0.381 0.000 1.140 70 D HN 0.221 nan 8.370 nan 0.000 0.505 71 S N 4.681 120.237 115.700 -0.240 0.000 2.440 71 S HA 0.292 4.759 4.470 -0.005 0.000 0.142 71 S C -2.728 171.763 174.600 -0.181 0.000 1.578 71 S CA -1.123 56.935 58.200 -0.236 0.000 1.260 71 S CB 0.466 63.563 63.200 -0.172 0.000 1.407 71 S HN 0.341 nan 8.310 nan 0.000 0.392 72 P HA 0.264 nan 4.420 nan 0.000 0.271 72 P C -0.425 176.845 177.300 -0.051 0.000 1.216 72 P CA -0.363 62.680 63.100 -0.096 0.000 0.771 72 P CB 0.401 32.060 31.700 -0.068 0.000 0.864 73 N N 1.815 120.509 118.700 -0.010 0.000 2.482 73 N HA 0.075 4.812 4.740 -0.005 0.000 0.260 73 N C 1.458 176.998 175.510 0.050 0.000 1.236 73 N CA -0.304 52.754 53.050 0.013 0.000 0.938 73 N CB 0.384 38.882 38.487 0.017 0.000 1.128 73 N HN 0.406 nan 8.380 nan 0.000 0.448 74 R N 0.717 121.251 120.500 0.056 0.000 2.096 74 R HA -0.176 4.160 4.340 -0.005 0.000 0.240 74 R C 0.392 176.747 176.300 0.091 0.000 1.139 74 R CA 1.920 58.068 56.100 0.079 0.000 0.952 74 R CB -0.129 30.215 30.300 0.072 0.000 0.854 74 R HN 0.689 nan 8.270 nan 0.000 0.436 75 D N -0.493 119.958 120.400 0.084 0.000 2.378 75 D HA -0.163 4.473 4.640 -0.005 0.000 0.227 75 D C 1.547 177.926 176.300 0.132 0.000 1.012 75 D CA 0.633 54.693 54.000 0.100 0.000 0.905 75 D CB -0.180 40.671 40.800 0.085 0.000 0.895 75 D HN 0.320 nan 8.370 nan 0.000 0.532 76 M N -0.198 119.482 119.600 0.132 0.000 2.428 76 M HA 0.205 4.681 4.480 -0.005 0.000 0.239 76 M C -0.398 176.043 176.300 0.235 0.000 1.121 76 M CA 0.071 55.480 55.300 0.182 0.000 1.019 76 M CB 0.399 33.076 32.600 0.128 0.000 1.485 76 M HN -0.107 nan 8.290 nan 0.000 0.484 77 L N 2.118 123.439 121.223 0.163 0.000 2.295 77 L HA 0.457 4.794 4.340 -0.005 0.000 0.281 77 L C -2.351 174.550 176.870 0.053 0.000 1.018 77 L CA -2.075 52.834 54.840 0.116 0.000 0.841 77 L CB 0.953 43.091 42.059 0.131 0.000 1.218 77 L HN -0.102 nan 8.230 nan 0.000 0.424 78 P HA 0.074 nan 4.420 nan 0.000 0.268 78 P C -0.765 176.508 177.300 -0.046 0.000 1.205 78 P CA -0.232 62.806 63.100 -0.105 0.000 0.771 78 P CB 0.687 32.185 31.700 -0.337 0.000 0.858 79 C N 2.149 121.462 119.300 0.023 0.000 2.719 79 C HA 0.416 4.873 4.460 -0.005 0.000 0.327 79 C C -0.141 174.918 174.990 0.116 0.000 1.238 79 C CA -0.487 58.601 59.018 0.117 0.000 1.727 79 C CB 0.519 28.358 27.740 0.165 0.000 2.256 79 C HN 0.498 nan 8.230 nan 0.000 0.489 80 Y N 1.305 121.681 120.300 0.125 0.000 2.597 80 Y HA 0.183 4.730 4.550 -0.005 0.000 0.336 80 Y C 1.144 177.129 175.900 0.142 0.000 1.216 80 Y CA 1.037 59.218 58.100 0.135 0.000 1.463 80 Y CB 0.502 39.014 38.460 0.086 0.000 1.303 80 Y HN 0.611 nan 8.280 nan 0.000 0.576 81 S N 2.173 118.052 115.700 0.297 0.000 2.578 81 S HA 0.619 5.085 4.470 -0.005 0.000 0.283 81 S C -0.947 173.783 174.600 0.216 0.000 1.195 81 S CA -0.761 57.573 58.200 0.223 0.000 1.050 81 S CB 1.572 64.889 63.200 0.194 0.000 1.012 81 S HN 0.464 nan 8.310 nan 0.000 0.511 82 V N 1.618 121.610 119.914 0.131 0.000 2.851 82 V HA 0.845 4.962 4.120 -0.005 0.000 0.307 82 V C -1.415 174.671 176.094 -0.015 0.000 1.129 82 V CA -0.470 61.876 62.300 0.077 0.000 0.932 82 V CB 1.742 33.627 31.823 0.103 0.000 1.024 82 V HN 1.037 nan 8.190 nan 0.000 0.426 83 A N 6.165 128.922 122.820 -0.105 0.000 2.374 83 A HA 0.863 5.180 4.320 -0.005 0.000 0.305 83 A C -0.706 176.697 177.584 -0.300 0.000 1.053 83 A CA -0.810 51.112 52.037 -0.192 0.000 0.726 83 A CB 1.523 20.380 19.000 -0.238 0.000 1.229 83 A HN 0.952 nan 8.150 nan 0.000 0.431 84 R N 2.911 123.185 120.500 -0.377 0.000 2.265 84 R HA 0.638 4.975 4.340 -0.005 0.000 0.328 84 R C -1.513 174.557 176.300 -0.384 0.000 0.969 84 R CA -0.381 55.358 56.100 -0.602 0.000 0.832 84 R CB 0.446 30.275 30.300 -0.786 0.000 1.139 84 R HN 0.672 nan 8.270 nan 0.000 0.457 85 I N 7.228 127.591 120.570 -0.345 0.000 2.339 85 I HA 0.351 4.518 4.170 -0.005 0.000 0.290 85 I C -1.925 174.069 176.117 -0.204 0.000 0.994 85 I CA -2.587 58.565 61.300 -0.247 0.000 1.191 85 I CB 1.999 39.858 38.000 -0.235 0.000 1.343 85 I HN 0.473 nan 8.210 nan 0.000 0.458 86 P HA 0.222 nan 4.420 nan 0.000 0.271 86 P C -0.854 176.373 177.300 -0.122 0.000 1.216 86 P CA -0.007 63.025 63.100 -0.113 0.000 0.771 86 P CB 0.919 32.568 31.700 -0.086 0.000 0.864 87 L N 4.761 125.925 121.223 -0.098 0.000 2.331 87 L HA 0.507 4.844 4.340 -0.005 0.000 0.268 87 L C -2.004 174.855 176.870 -0.018 0.000 1.015 87 L CA -2.726 52.008 54.840 -0.178 0.000 0.807 87 L CB 0.599 42.471 42.059 -0.312 0.000 1.293 87 L HN 0.158 nan 8.230 nan 0.000 0.451 88 P HA -0.031 nan 4.420 nan 0.000 0.262 88 P C -0.835 176.667 177.300 0.336 0.000 1.182 88 P CA -0.007 63.210 63.100 0.195 0.000 0.761 88 P CB 0.176 32.050 31.700 0.291 0.000 0.795 89 N N 3.262 122.069 118.700 0.178 0.000 2.447 89 N HA 0.046 4.783 4.740 -0.005 0.000 0.263 89 N C -0.625 174.951 175.510 0.110 0.000 1.226 89 N CA 0.561 53.690 53.050 0.132 0.000 0.906 89 N CB -0.075 38.454 38.487 0.069 0.000 1.060 89 N HN 0.266 nan 8.380 nan 0.000 0.468 90 L N 2.398 123.660 121.223 0.065 0.000 2.335 90 L HA 0.443 4.779 4.340 -0.005 0.000 0.268 90 L C 0.532 177.382 176.870 -0.033 0.000 1.016 90 L CA -1.154 53.665 54.840 -0.036 0.000 0.805 90 L CB 0.691 42.651 42.059 -0.166 0.000 1.311 90 L HN 0.592 nan 8.230 nan 0.000 0.456 91 N N 0.936 119.601 118.700 -0.058 0.000 2.727 91 N HA -0.167 4.570 4.740 -0.005 0.000 0.251 91 N C 0.573 176.069 175.510 -0.023 0.000 1.040 91 N CA 0.543 53.567 53.050 -0.043 0.000 0.712 91 N CB -0.674 37.787 38.487 -0.042 0.000 0.912 91 N HN 0.658 nan 8.380 nan 0.000 0.545 92 E N 0.016 120.205 120.200 -0.018 0.000 2.208 92 E HA -0.050 4.297 4.350 -0.005 0.000 0.193 92 E C 0.076 176.669 176.600 -0.011 0.000 0.988 92 E CA 0.997 57.392 56.400 -0.009 0.000 0.828 92 E CB 0.203 29.901 29.700 -0.003 0.000 0.763 92 E HN 0.479 nan 8.360 nan 0.000 0.478 93 D N 0.562 120.952 120.400 -0.016 0.000 2.217 93 D HA 0.230 4.867 4.640 -0.005 0.000 0.248 93 D C 0.720 177.009 176.300 -0.018 0.000 1.008 93 D CA -0.502 53.489 54.000 -0.016 0.000 0.914 93 D CB 1.726 42.516 40.800 -0.017 0.000 1.182 93 D HN -0.040 nan 8.370 nan 0.000 0.451 100 L N 5.725 126.885 121.223 -0.105 0.000 2.309 100 L HA 0.733 5.070 4.340 -0.005 0.000 0.282 100 L C -0.512 176.252 176.870 -0.176 0.000 1.036 100 L CA -0.518 54.226 54.840 -0.161 0.000 0.806 100 L CB 1.469 43.392 42.059 -0.225 0.000 1.220 100 L HN 0.508 nan 8.230 nan 0.000 0.429 101 M N 1.173 120.667 119.600 -0.177 0.000 2.518 101 M HA 0.334 4.811 4.480 -0.005 0.000 0.300 101 M C -1.421 174.791 176.300 -0.147 0.000 1.175 101 M CA -0.418 54.808 55.300 -0.123 0.000 0.890 101 M CB 2.481 35.069 32.600 -0.022 0.000 1.710 101 M HN 0.385 nan 8.290 nan 0.000 0.453 102 W N 1.761 123.066 121.300 0.009 0.000 2.253 102 W HA 0.227 4.884 4.660 -0.005 0.000 0.322 102 W C 0.372 176.902 176.519 0.019 0.000 1.342 102 W CA 0.115 57.467 57.345 0.012 0.000 1.218 102 W CB 0.358 29.823 29.460 0.008 0.000 1.205 102 W HN 0.485 nan 8.180 nan 0.000 0.551 103 E N 2.748 123.129 120.200 0.301 0.000 2.145 103 E HA 0.524 4.871 4.350 -0.005 0.000 0.270 103 E C -0.752 175.958 176.600 0.182 0.000 0.906 103 E CA -0.775 55.737 56.400 0.187 0.000 0.761 103 E CB 1.046 30.821 29.700 0.124 0.000 1.116 103 E HN 0.489 nan 8.360 nan 0.000 0.408 104 A N 4.064 126.969 122.820 0.142 0.000 2.404 104 A HA 0.267 4.584 4.320 -0.005 0.000 0.273 104 A C 0.538 178.184 177.584 0.103 0.000 1.144 104 A CA -0.350 51.753 52.037 0.111 0.000 0.806 104 A CB 0.727 19.789 19.000 0.102 0.000 1.080 104 A HN 0.558 nan 8.150 nan 0.000 0.509 105 V N 2.223 122.191 119.914 0.090 0.000 2.806 105 V HA 0.113 4.229 4.120 -0.005 0.000 0.239 105 V C 1.242 177.377 176.094 0.070 0.000 1.113 105 V CA 1.753 64.101 62.300 0.080 0.000 1.137 105 V CB -0.183 31.685 31.823 0.075 0.000 0.865 105 V HN 1.000 nan 8.190 nan 0.000 0.482 106 T N -0.910 113.678 114.554 0.056 0.000 2.906 106 T HA 0.748 5.095 4.350 -0.005 0.000 0.295 106 T C -1.409 173.308 174.700 0.028 0.000 1.075 106 T CA -0.571 61.552 62.100 0.039 0.000 1.005 106 T CB 2.519 71.400 68.868 0.022 0.000 1.136 106 T HN 0.105 nan 8.240 nan 0.000 0.498 107 L N 0.712 121.938 121.223 0.005 0.000 2.436 107 L HA 0.707 5.044 4.340 -0.005 0.000 0.268 107 L C -1.193 175.620 176.870 -0.096 0.000 0.974 107 L CA -0.535 54.286 54.840 -0.031 0.000 0.826 107 L CB 1.925 43.985 42.059 0.001 0.000 1.291 107 L HN 0.788 nan 8.230 nan 0.000 0.406 108 K N 2.994 123.326 120.400 -0.112 0.000 2.244 108 K HA 0.737 5.054 4.320 -0.005 0.000 0.260 108 K C -1.066 175.402 176.600 -0.219 0.000 0.951 108 K CA -0.665 55.555 56.287 -0.111 0.000 0.826 108 K CB 2.036 34.553 32.500 0.027 0.000 1.108 108 K HN 0.673 nan 8.250 nan 0.000 0.433 109 T N 1.841 116.218 114.554 -0.295 0.000 2.932 109 T HA 0.334 4.681 4.350 -0.005 0.000 0.318 109 T C -2.114 172.386 174.700 -0.333 0.000 1.265 109 T CA -0.683 61.134 62.100 -0.472 0.000 1.036 109 T CB 1.163 69.383 68.868 -1.080 0.000 1.209 109 T HN 0.827 nan 8.240 nan 0.000 0.484 110 E N 1.516 121.582 120.200 -0.223 0.000 2.416 110 E HA 0.547 4.893 4.350 -0.005 0.000 0.280 110 E C -1.627 174.907 176.600 -0.110 0.000 1.055 110 E CA -1.063 55.235 56.400 -0.170 0.000 0.825 110 E CB 1.005 30.640 29.700 -0.108 0.000 1.312 110 E HN 0.382 nan 8.360 nan 0.000 0.452 111 V N 1.981 121.841 119.914 -0.091 0.000 2.555 111 V HA 0.201 4.317 4.120 -0.005 0.000 0.286 111 V C 0.228 176.304 176.094 -0.030 0.000 1.044 111 V CA -0.041 62.239 62.300 -0.034 0.000 1.026 111 V CB 0.321 32.126 31.823 -0.029 0.000 0.981 111 V HN 0.464 nan 8.190 nan 0.000 0.480 112 I N 3.953 124.522 120.570 -0.001 0.000 2.336 112 I HA 0.603 4.770 4.170 -0.005 0.000 0.292 112 I C 1.032 177.129 176.117 -0.033 0.000 0.991 112 I CA 0.141 61.427 61.300 -0.024 0.000 1.227 112 I CB 1.196 39.191 38.000 -0.009 0.000 1.366 112 I HN 0.863 nan 8.210 nan 0.000 0.466 113 G N 4.124 112.894 108.800 -0.049 0.000 2.164 113 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.212 113 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.212 113 G C 0.622 175.497 174.900 -0.041 0.000 1.031 113 G CA 0.101 45.173 45.100 -0.047 0.000 0.730 113 G HN 0.733 nan 8.290 nan 0.000 0.501 114 V N -1.783 118.106 119.914 -0.043 0.000 2.469 114 V HA -0.124 3.993 4.120 -0.005 0.000 0.251 114 V C 2.803 178.875 176.094 -0.036 0.000 1.064 114 V CA 3.089 65.364 62.300 -0.041 0.000 1.066 114 V CB -1.320 30.469 31.823 -0.057 0.000 0.667 114 V HN 1.132 nan 8.190 nan 0.000 0.461 115 T N -0.219 114.314 114.554 -0.034 0.000 3.035 115 T HA -0.132 4.215 4.350 -0.005 0.000 0.268 115 T C 1.982 176.669 174.700 -0.022 0.000 1.109 115 T CA 1.469 63.555 62.100 -0.025 0.000 1.119 115 T CB -0.723 68.132 68.868 -0.021 0.000 0.900 115 T HN 0.877 nan 8.240 nan 0.000 0.503 116 S N 2.410 118.092 115.700 -0.031 0.000 2.419 116 S HA -0.024 4.443 4.470 -0.005 0.000 0.235 116 S C 1.906 176.477 174.600 -0.048 0.000 1.019 116 S CA 0.799 58.976 58.200 -0.038 0.000 0.982 116 S CB -1.090 62.081 63.200 -0.048 0.000 0.789 116 S HN 0.609 nan 8.310 nan 0.000 0.490 117 L N 0.076 121.276 121.223 -0.037 0.000 2.633 117 L HA 0.145 4.482 4.340 -0.005 0.000 0.235 117 L C 2.242 179.106 176.870 -0.010 0.000 1.163 117 L CA 0.591 55.417 54.840 -0.024 0.000 0.859 117 L CB -0.735 41.321 42.059 -0.006 0.000 0.973 117 L HN 0.388 nan 8.230 nan 0.000 0.451 118 M N -0.895 118.698 119.600 -0.012 0.000 2.556 118 M HA 0.000 4.477 4.480 -0.005 0.000 0.245 118 M C 0.676 176.973 176.300 -0.006 0.000 1.128 118 M CA 0.140 55.444 55.300 0.006 0.000 1.069 118 M CB -0.216 32.395 32.600 0.019 0.000 1.469 118 M HN 0.137 nan 8.290 nan 0.000 0.494 119 N N 2.164 120.817 118.700 -0.078 0.000 2.400 119 N HA 0.029 4.766 4.740 -0.005 0.000 0.278 119 N C 0.141 175.492 175.510 -0.266 0.000 1.247 119 N CA 0.161 53.041 53.050 -0.283 0.000 0.970 119 N CB 0.684 38.967 38.487 -0.339 0.000 1.312 119 N HN 0.123 nan 8.380 nan 0.000 0.488 120 V N 1.514 121.324 119.914 -0.173 0.000 3.121 120 V HA 0.312 4.428 4.120 -0.005 0.000 0.344 120 V C 0.337 176.449 176.094 0.030 0.000 1.390 120 V CA 0.075 62.368 62.300 -0.012 0.000 1.177 120 V CB -1.015 30.841 31.823 0.056 0.000 1.163 120 V HN 0.674 nan 8.190 nan 0.000 0.484 121 H N -2.737 116.372 119.070 0.065 0.000 3.058 121 H HA 0.461 5.013 4.556 -0.006 0.000 0.266 121 H C 1.093 176.455 175.328 0.056 0.000 1.135 121 H CA 0.410 56.486 56.048 0.047 0.000 1.174 121 H CB 0.190 29.966 29.762 0.023 0.000 1.581 121 H HN 0.297 nan 8.280 nan 0.000 0.553 122 S N 1.724 117.407 115.700 -0.029 0.000 3.681 122 S HA 0.130 4.597 4.470 -0.005 0.000 0.203 122 S C 0.197 174.885 174.600 0.147 0.000 1.408 122 S CA -0.404 57.816 58.200 0.033 0.000 0.942 122 S CB -1.136 62.004 63.200 -0.100 0.000 1.437 122 S HN 0.608 nan 8.310 nan 0.000 0.482 123 N N 1.737 120.511 118.700 0.124 0.000 2.716 123 N HA -0.144 4.593 4.740 -0.005 0.000 0.250 123 N C 0.230 175.821 175.510 0.134 0.000 1.033 123 N CA 0.968 54.083 53.050 0.108 0.000 0.727 123 N CB -1.173 37.360 38.487 0.076 0.000 0.950 123 N HN 0.716 nan 8.380 nan 0.000 0.541 124 G N -0.574 108.309 108.800 0.139 0.000 2.525 124 G HA2 0.357 4.314 3.960 -0.005 0.000 0.287 124 G HA3 0.357 4.314 3.960 -0.005 0.000 0.287 124 G C -0.549 174.294 174.900 -0.096 0.000 1.350 124 G CA -0.483 44.602 45.100 -0.024 0.000 1.039 124 G HN 0.420 nan 8.290 nan 0.000 0.513 125 Q N -0.072 119.626 119.800 -0.169 0.000 2.331 125 Q HA 0.519 4.855 4.340 -0.005 0.000 0.257 125 Q C 0.248 176.192 176.000 -0.094 0.000 0.957 125 Q CA -0.737 54.992 55.803 -0.124 0.000 0.923 125 Q CB 0.897 29.546 28.738 -0.147 0.000 1.212 125 Q HN 0.660 nan 8.270 nan 0.000 0.443 126 A N 3.162 125.935 122.820 -0.079 0.000 2.546 126 A HA 0.019 4.335 4.320 -0.005 0.000 0.243 126 A C 1.247 178.760 177.584 -0.119 0.000 1.063 126 A CA 0.496 52.470 52.037 -0.105 0.000 0.757 126 A CB 0.163 19.103 19.000 -0.100 0.000 0.991 126 A HN 0.987 nan 8.150 nan 0.000 0.503 127 T N 0.291 114.743 114.554 -0.170 0.000 2.833 127 T HA -0.030 4.316 4.350 -0.005 0.000 0.269 127 T C 0.749 175.431 174.700 -0.029 0.000 1.054 127 T CA 1.641 63.678 62.100 -0.105 0.000 1.135 127 T CB -0.596 68.225 68.868 -0.077 0.000 0.869 127 T HN 1.010 nan 8.240 nan 0.000 0.466 128 H N -1.546 117.522 119.070 -0.003 0.000 2.905 128 H HA 0.429 4.982 4.556 -0.006 0.000 0.280 128 H C -1.793 173.534 175.328 -0.001 0.000 1.445 128 H CA -1.065 54.981 56.048 -0.003 0.000 1.165 128 H CB 0.119 29.881 29.762 -0.000 0.000 1.857 128 H HN -0.108 nan 8.280 nan 0.000 0.567 129 D N 1.450 121.968 120.400 0.196 0.000 2.472 129 D HA 0.029 4.666 4.640 -0.005 0.000 0.248 129 D C 0.529 176.911 176.300 0.137 0.000 1.174 129 D CA 0.862 54.930 54.000 0.114 0.000 0.883 129 D CB -0.018 40.837 40.800 0.091 0.000 1.149 129 D HN 0.526 nan 8.370 nan 0.000 0.488 130 N N 0.507 119.229 118.700 0.036 0.000 2.936 130 N HA -0.136 4.601 4.740 -0.005 0.000 0.236 130 N C 0.702 176.192 175.510 -0.033 0.000 0.930 130 N CA 1.255 54.318 53.050 0.022 0.000 0.966 130 N CB -1.340 37.182 38.487 0.059 0.000 1.090 130 N HN 0.537 nan 8.380 nan 0.000 0.592 131 G N -0.328 108.341 108.800 -0.218 0.000 2.616 131 G HA2 0.631 4.588 3.960 -0.005 0.000 0.268 131 G HA3 0.631 4.588 3.960 -0.005 0.000 0.268 131 G C 0.413 175.184 174.900 -0.215 0.000 1.213 131 G CA 0.300 45.137 45.100 -0.439 0.000 0.926 131 G HN 0.409 nan 8.290 nan 0.000 0.523 132 A N -0.811 121.919 122.820 -0.151 0.000 2.327 132 A HA 0.657 4.974 4.320 -0.005 0.000 0.255 132 A C 1.080 178.627 177.584 -0.062 0.000 1.099 132 A CA 0.306 52.311 52.037 -0.054 0.000 0.801 132 A CB -0.119 18.880 19.000 -0.001 0.000 1.062 132 A HN 1.439 nan 8.150 nan 0.000 0.496 133 G N -0.173 108.625 108.800 -0.003 0.000 2.491 133 G HA2 0.382 4.339 3.960 -0.005 0.000 0.242 133 G HA3 0.382 4.339 3.960 -0.005 0.000 0.242 133 G C 0.150 175.054 174.900 0.006 0.000 1.266 133 G CA -0.372 44.730 45.100 0.004 0.000 0.844 133 G HN 0.863 nan 8.290 nan 0.000 0.571 134 K N 2.874 123.260 120.400 -0.024 0.000 2.447 134 K HA 0.127 4.443 4.320 -0.005 0.000 0.281 134 K C -1.735 174.892 176.600 0.045 0.000 1.031 134 K CA -0.985 55.294 56.287 -0.015 0.000 1.019 134 K CB 0.572 33.036 32.500 -0.060 0.000 0.918 134 K HN 0.265 nan 8.250 nan 0.000 0.476 135 P HA 0.022 nan 4.420 nan 0.000 0.276 135 P C -0.585 176.790 177.300 0.126 0.000 1.261 135 P CA -0.550 62.613 63.100 0.104 0.000 0.800 135 P CB 0.611 32.351 31.700 0.066 0.000 1.066 136 V N 2.265 122.279 119.914 0.167 0.000 2.557 136 V HA -0.003 4.114 4.120 -0.005 0.000 0.301 136 V C 0.885 177.039 176.094 0.100 0.000 1.026 136 V CA 1.147 63.541 62.300 0.156 0.000 1.137 136 V CB -0.972 30.928 31.823 0.130 0.000 0.917 136 V HN 0.773 nan 8.190 nan 0.000 0.484 137 Q N 4.146 123.999 119.800 0.088 0.000 2.841 137 Q HA 0.701 5.038 4.340 -0.005 0.000 0.309 137 Q C -0.187 175.856 176.000 0.071 0.000 0.868 137 Q CA -0.455 55.393 55.803 0.074 0.000 0.760 137 Q CB 1.929 30.698 28.738 0.052 0.000 1.454 137 Q HN 1.290 nan 8.270 nan 0.000 0.449 138 G N -0.006 108.840 108.800 0.076 0.000 2.526 138 G HA2 -0.120 3.836 3.960 -0.005 0.000 0.250 138 G HA3 -0.120 3.836 3.960 -0.005 0.000 0.250 138 G C -0.696 174.290 174.900 0.144 0.000 1.289 138 G CA -0.475 44.672 45.100 0.078 0.000 0.947 138 G HN 0.821 nan 8.290 nan 0.000 0.517 139 T N 1.213 115.875 114.554 0.181 0.000 2.849 139 T HA 0.443 4.789 4.350 -0.005 0.000 0.289 139 T C 0.864 175.745 174.700 0.301 0.000 1.010 139 T CA 1.272 63.523 62.100 0.252 0.000 1.161 139 T CB 0.103 69.161 68.868 0.318 0.000 0.989 139 T HN 1.803 nan 8.240 nan 0.000 0.523 140 S N 2.520 118.340 115.700 0.201 0.000 2.570 140 S HA 0.787 5.254 4.470 -0.005 0.000 0.286 140 S C -1.250 173.424 174.600 0.124 0.000 1.099 140 S CA -1.052 57.220 58.200 0.120 0.000 0.913 140 S CB 1.678 64.968 63.200 0.149 0.000 1.085 140 S HN 0.521 nan 8.310 nan 0.000 0.480 141 F N 2.552 122.356 119.950 -0.243 0.000 2.579 141 F HA 0.476 5.000 4.527 -0.006 0.000 0.325 141 F C -1.000 174.625 175.800 -0.291 0.000 1.162 141 F CA -0.498 57.392 58.000 -0.183 0.000 0.946 141 F CB 1.389 40.274 39.000 -0.191 0.000 1.211 141 F HN 0.774 nan 8.300 nan 0.000 0.447 142 H N 7.244 126.082 119.070 -0.387 0.000 2.587 142 H HA 0.412 4.965 4.556 -0.005 0.000 0.325 142 H C -1.500 173.602 175.328 -0.376 0.000 1.012 142 H CA -0.417 55.477 56.048 -0.256 0.000 1.213 142 H CB 1.976 31.709 29.762 -0.049 0.000 1.431 142 H HN 0.677 nan 8.280 nan 0.000 0.492 143 F N 5.219 124.980 119.950 -0.315 0.000 2.608 143 F HA 0.519 5.042 4.527 -0.005 0.000 0.309 143 F C -2.002 173.902 175.800 0.174 0.000 1.103 143 F CA -1.033 56.809 58.000 -0.263 0.000 0.954 143 F CB 1.521 40.239 39.000 -0.470 0.000 1.267 143 F HN 0.370 nan 8.300 nan 0.000 0.444 144 F N 1.955 121.402 119.950 -0.839 0.000 2.654 144 F HA 0.817 5.340 4.527 -0.006 0.000 0.308 144 F C -1.410 174.076 175.800 -0.523 0.000 1.108 144 F CA -0.866 56.838 58.000 -0.493 0.000 0.957 144 F CB 1.466 40.391 39.000 -0.126 0.000 1.309 144 F HN 0.569 nan 8.300 nan 0.000 0.446 145 S N 0.873 116.624 115.700 0.085 0.000 2.541 145 S HA 0.875 5.342 4.470 -0.005 0.000 0.271 145 S C -1.922 172.872 174.600 0.324 0.000 1.133 145 S CA -0.792 57.523 58.200 0.193 0.000 0.876 145 S CB 1.708 65.011 63.200 0.171 0.000 1.105 145 S HN 0.900 nan 8.310 nan 0.000 0.470 146 V N 1.365 121.459 119.914 0.300 0.000 2.531 146 V HA 0.898 5.015 4.120 -0.005 0.000 0.301 146 V C 0.526 176.726 176.094 0.176 0.000 1.034 146 V CA 0.113 62.550 62.300 0.228 0.000 0.865 146 V CB 1.323 33.299 31.823 0.254 0.000 0.995 146 V HN 1.339 nan 8.190 nan 0.000 0.424 147 G N 2.106 110.998 108.800 0.153 0.000 2.690 147 G HA2 0.554 4.511 3.960 -0.005 0.000 0.291 147 G HA3 0.554 4.511 3.960 -0.005 0.000 0.291 147 G C 0.345 175.331 174.900 0.142 0.000 1.403 147 G CA -0.002 45.173 45.100 0.125 0.000 0.864 147 G HN 0.898 nan 8.290 nan 0.000 0.480 148 G N -0.964 107.898 108.800 0.102 0.000 3.233 148 G HA2 0.482 4.439 3.960 -0.005 0.000 0.227 148 G HA3 0.482 4.439 3.960 -0.005 0.000 0.227 148 G C 0.310 175.260 174.900 0.083 0.000 1.175 148 G CA 0.615 45.787 45.100 0.121 0.000 0.781 148 G HN 0.928 nan 8.290 nan 0.000 0.542 149 E N -2.149 118.008 120.200 -0.071 0.000 2.432 149 E HA 0.550 4.896 4.350 -0.005 0.000 0.279 149 E C -0.730 175.291 176.600 -0.965 0.000 1.099 149 E CA -1.147 54.956 56.400 -0.495 0.000 0.859 149 E CB 0.282 29.820 29.700 -0.270 0.000 1.402 149 E HN 0.096 nan 8.360 nan 0.000 0.451 150 A N 1.152 123.169 122.820 -1.338 0.000 2.540 150 A HA 0.253 4.570 4.320 -0.005 0.000 0.239 150 A C 0.128 177.530 177.584 -0.304 0.000 1.061 150 A CA -0.290 51.233 52.037 -0.858 0.000 0.758 150 A CB -0.089 18.603 19.000 -0.514 0.000 0.991 150 A HN 0.532 nan 8.150 nan 0.000 0.502 151 L N 1.984 123.104 121.223 -0.172 0.000 2.540 151 L HA 0.134 4.471 4.340 -0.005 0.000 0.276 151 L C 0.332 177.093 176.870 -0.181 0.000 1.212 151 L CA 0.898 55.675 54.840 -0.106 0.000 0.893 151 L CB 0.059 42.088 42.059 -0.049 0.000 1.138 151 L HN 0.735 nan 8.230 nan 0.000 0.491 152 E N 5.389 125.493 120.200 -0.160 0.000 2.227 152 E HA 0.461 4.808 4.350 -0.005 0.000 0.282 152 E C -0.992 175.422 176.600 -0.310 0.000 1.015 152 E CA -0.338 55.912 56.400 -0.251 0.000 0.823 152 E CB 1.150 30.746 29.700 -0.174 0.000 1.081 152 E HN 0.551 nan 8.360 nan 0.000 0.396 153 L N 2.585 123.570 121.223 -0.396 0.000 2.334 153 L HA 0.435 4.772 4.340 -0.005 0.000 0.273 153 L C -0.423 176.406 176.870 -0.069 0.000 1.013 153 L CA -0.977 53.675 54.840 -0.313 0.000 0.816 153 L CB 1.688 43.409 42.059 -0.564 0.000 1.278 153 L HN 0.413 nan 8.230 nan 0.000 0.431 154 Q N 0.957 120.812 119.800 0.091 0.000 2.353 154 Q HA 0.598 4.935 4.340 -0.005 0.000 0.268 154 Q C -0.584 175.571 176.000 0.258 0.000 1.045 154 Q CA -0.416 55.493 55.803 0.176 0.000 0.811 154 Q CB 2.229 30.998 28.738 0.051 0.000 1.305 154 Q HN 0.671 nan 8.270 nan 0.000 0.447 155 G N 1.938 110.836 108.800 0.163 0.000 2.325 155 G HA2 0.577 4.534 3.960 -0.005 0.000 0.298 155 G HA3 0.577 4.534 3.960 -0.005 0.000 0.298 155 G C -1.173 173.630 174.900 -0.162 0.000 1.134 155 G CA -0.352 44.544 45.100 -0.340 0.000 0.876 155 G HN 0.486 nan 8.290 nan 0.000 0.452 156 V N 3.581 123.364 119.914 -0.218 0.000 2.623 156 V HA 0.421 4.538 4.120 -0.005 0.000 0.304 156 V C -0.183 175.841 176.094 -0.117 0.000 1.054 156 V CA -0.635 61.606 62.300 -0.097 0.000 0.882 156 V CB 1.696 33.499 31.823 -0.033 0.000 1.002 156 V HN 0.643 nan 8.190 nan 0.000 0.424 157 L N 3.673 124.870 121.223 -0.044 0.000 2.317 157 L HA 0.470 4.807 4.340 -0.005 0.000 0.281 157 L C 0.842 177.785 176.870 0.121 0.000 1.024 157 L CA -0.473 54.384 54.840 0.029 0.000 0.810 157 L CB 1.609 43.698 42.059 0.050 0.000 1.240 157 L HN 0.682 nan 8.230 nan 0.000 0.427 158 F N 2.061 122.031 119.950 0.033 0.000 2.171 158 F HA -0.085 4.439 4.527 -0.005 0.000 0.300 158 F C 0.964 176.833 175.800 0.115 0.000 1.090 158 F CA 1.097 59.137 58.000 0.067 0.000 1.293 158 F CB 0.220 39.253 39.000 0.055 0.000 1.013 158 F HN 0.587 nan 8.300 nan 0.000 0.486 159 N N -0.915 117.838 118.700 0.089 0.000 2.558 159 N HA 0.023 4.760 4.740 -0.005 0.000 0.285 159 N C 0.283 175.780 175.510 -0.022 0.000 1.112 159 N CA -0.406 52.617 53.050 -0.045 0.000 0.857 159 N CB 0.685 38.957 38.487 -0.358 0.000 1.376 159 N HN 0.196 nan 8.380 nan 0.000 0.526 160 Y N 3.553 123.836 120.300 -0.029 0.000 2.483 160 Y HA 0.105 4.652 4.550 -0.005 0.000 0.291 160 Y C 1.230 177.106 175.900 -0.040 0.000 1.143 160 Y CA 0.779 58.872 58.100 -0.012 0.000 1.289 160 Y CB -0.015 38.455 38.460 0.016 0.000 0.983 160 Y HN 0.441 nan 8.280 nan 0.000 0.556 161 R N 0.418 120.491 120.500 -0.712 0.000 2.317 161 R HA 0.126 4.463 4.340 -0.005 0.000 0.208 161 R C 0.088 176.132 176.300 -0.428 0.000 0.914 161 R CA 0.274 55.989 56.100 -0.642 0.000 1.060 161 R CB -0.070 29.829 30.300 -0.668 0.000 1.015 161 R HN 0.166 nan 8.270 nan 0.000 0.498 162 T N 1.938 116.244 114.554 -0.413 0.000 2.867 162 T HA -0.016 4.331 4.350 -0.005 0.000 0.297 162 T C 0.122 174.481 174.700 -0.568 0.000 0.989 162 T CA 0.291 62.071 62.100 -0.534 0.000 1.159 162 T CB 0.690 69.149 68.868 -0.682 0.000 0.928 162 T HN -0.053 nan 8.240 nan 0.000 0.538 163 K N 4.020 124.107 120.400 -0.522 0.000 2.273 163 K HA 0.208 4.525 4.320 -0.005 0.000 0.287 163 K C -1.207 175.032 176.600 -0.601 0.000 1.089 163 K CA -0.257 55.761 56.287 -0.448 0.000 0.909 163 K CB -0.136 32.192 32.500 -0.286 0.000 1.123 163 K HN 0.425 nan 8.250 nan 0.000 0.473 164 Y N 5.505 125.449 120.300 -0.595 0.000 2.299 164 Y HA 0.271 4.818 4.550 -0.005 0.000 0.326 164 Y C -1.672 173.884 175.900 -0.573 0.000 1.164 164 Y CA -2.015 55.688 58.100 -0.661 0.000 1.234 164 Y CB 0.680 38.577 38.460 -0.939 0.000 1.219 164 Y HN 0.619 nan 8.280 nan 0.000 0.497 165 P HA 0.054 nan 4.420 nan 0.000 0.279 165 P C -0.826 176.540 177.300 0.111 0.000 1.252 165 P CA -0.506 62.589 63.100 -0.008 0.000 0.811 165 P CB 1.015 32.728 31.700 0.022 0.000 1.035 166 D N 0.206 120.670 120.400 0.107 0.000 2.525 166 D HA 0.215 4.852 4.640 -0.005 0.000 0.235 166 D C 1.481 177.850 176.300 0.114 0.000 1.137 166 D CA 2.145 56.225 54.000 0.133 0.000 0.868 166 D CB -0.267 40.584 40.800 0.084 0.000 1.180 166 D HN 0.711 nan 8.370 nan 0.000 0.465 167 G N 2.074 110.940 108.800 0.109 0.000 2.234 167 G HA2 -0.224 3.732 3.960 -0.005 0.000 0.235 167 G HA3 -0.224 3.732 3.960 -0.005 0.000 0.235 167 G C 0.455 175.398 174.900 0.071 0.000 0.997 167 G CA 0.457 45.600 45.100 0.072 0.000 0.623 167 G HN 1.024 nan 8.290 nan 0.000 0.514 168 T N -0.716 113.923 114.554 0.142 0.000 2.929 168 T HA 0.753 5.100 4.350 -0.005 0.000 0.284 168 T C 0.040 174.811 174.700 0.118 0.000 1.014 168 T CA -0.808 61.376 62.100 0.141 0.000 1.051 168 T CB 2.268 71.273 68.868 0.228 0.000 1.028 168 T HN 0.531 nan 8.240 nan 0.000 0.485 169 I N 3.495 123.999 120.570 -0.110 0.000 2.328 169 I HA 0.475 4.641 4.170 -0.005 0.000 0.287 169 I C -0.665 175.518 176.117 0.110 0.000 1.012 169 I CA -0.927 60.200 61.300 -0.288 0.000 1.195 169 I CB 0.408 37.944 38.000 -0.773 0.000 1.350 169 I HN 0.692 nan 8.210 nan 0.000 0.464 170 F N 5.326 125.370 119.950 0.158 0.000 2.611 170 F HA 0.788 5.312 4.527 -0.005 0.000 0.324 170 F C -2.870 172.957 175.800 0.044 0.000 1.061 170 F CA -3.588 54.444 58.000 0.054 0.000 0.954 170 F CB -0.049 38.813 39.000 -0.231 0.000 1.301 170 F HN 0.107 nan 8.300 nan 0.000 0.482 171 P HA 0.115 nan 4.420 nan 0.000 0.262 171 P C -1.050 176.216 177.300 -0.057 0.000 1.199 171 P CA 0.032 62.890 63.100 -0.404 0.000 0.763 171 P CB 0.480 31.499 31.700 -1.135 0.000 0.790 172 K N 2.748 123.192 120.400 0.072 0.000 2.095 172 K HA 0.279 4.595 4.320 -0.005 0.000 0.252 172 K C 0.329 177.076 176.600 0.245 0.000 0.977 172 K CA -0.663 55.712 56.287 0.146 0.000 0.900 172 K CB 0.559 33.092 32.500 0.054 0.000 1.060 172 K HN 0.342 nan 8.250 nan 0.000 0.449 173 N N -0.297 118.528 118.700 0.208 0.000 2.740 173 N HA -0.189 4.548 4.740 -0.005 0.000 0.248 173 N C -0.900 174.762 175.510 0.253 0.000 1.062 173 N CA 0.878 54.044 53.050 0.192 0.000 0.704 173 N CB -1.476 37.093 38.487 0.135 0.000 0.968 173 N HN 0.750 nan 8.380 nan 0.000 0.547 174 A N 0.208 123.189 122.820 0.268 0.000 2.511 174 A HA 0.455 4.772 4.320 -0.005 0.000 0.242 174 A C 1.155 178.895 177.584 0.260 0.000 1.069 174 A CA 0.908 53.120 52.037 0.292 0.000 0.763 174 A CB 0.328 19.476 19.000 0.247 0.000 1.001 174 A HN 0.491 nan 8.150 nan 0.000 0.498 175 T N -1.269 113.360 114.554 0.124 0.000 2.888 175 T HA 0.415 4.761 4.350 -0.005 0.000 0.288 175 T C 0.877 175.199 174.700 -0.629 0.000 1.063 175 T CA 0.067 62.054 62.100 -0.189 0.000 1.010 175 T CB 0.943 69.730 68.868 -0.136 0.000 1.214 175 T HN 0.964 nan 8.240 nan 0.000 0.533 176 V N 1.011 120.278 119.914 -1.078 0.000 2.469 176 V HA -0.162 3.955 4.120 -0.005 0.000 0.251 176 V C 2.327 178.227 176.094 -0.323 0.000 1.064 176 V CA 1.928 63.686 62.300 -0.903 0.000 1.066 176 V CB -0.878 30.597 31.823 -0.580 0.000 0.667 176 V HN 0.813 nan 8.190 nan 0.000 0.461 177 Q N -0.323 119.342 119.800 -0.224 0.000 2.291 177 Q HA -0.074 4.262 4.340 -0.005 0.000 0.205 177 Q C 2.358 178.331 176.000 -0.044 0.000 0.970 177 Q CA 1.520 57.257 55.803 -0.109 0.000 0.876 177 Q CB -0.481 28.200 28.738 -0.096 0.000 0.935 177 Q HN 0.694 nan 8.270 nan 0.000 0.455 178 S N 1.290 116.989 115.700 -0.001 0.000 2.442 178 S HA -0.134 4.333 4.470 -0.005 0.000 0.236 178 S C 1.678 176.319 174.600 0.069 0.000 1.007 178 S CA 0.723 58.995 58.200 0.120 0.000 0.965 178 S CB -0.040 63.308 63.200 0.247 0.000 0.773 178 S HN 0.447 nan 8.310 nan 0.000 0.504 179 Q N 0.237 120.059 119.800 0.036 0.000 2.436 179 Q HA -0.020 4.316 4.340 -0.005 0.000 0.209 179 Q C 1.983 177.988 176.000 0.007 0.000 0.965 179 Q CA 1.163 56.982 55.803 0.027 0.000 0.910 179 Q CB 0.018 28.769 28.738 0.022 0.000 0.980 179 Q HN 0.691 nan 8.270 nan 0.000 0.491 180 V N -5.327 114.589 119.914 0.002 0.000 3.102 180 V HA 0.338 4.455 4.120 -0.005 0.000 0.225 180 V C 0.306 176.404 176.094 0.006 0.000 1.301 180 V CA -0.259 62.042 62.300 0.001 0.000 1.308 180 V CB 0.959 32.775 31.823 -0.010 0.000 1.129 180 V HN 0.071 nan 8.190 nan 0.000 0.502 181 M N 2.584 122.184 119.600 -0.000 0.000 2.331 181 M HA 0.488 4.965 4.480 -0.005 0.000 0.249 181 M C -2.212 174.072 176.300 -0.027 0.000 1.010 181 M CA -0.096 55.203 55.300 -0.002 0.000 0.939 181 M CB 1.551 34.147 32.600 -0.007 0.000 2.126 181 M HN 0.544 nan 8.290 nan 0.000 0.472 182 N N 1.772 120.450 118.700 -0.036 0.000 2.531 182 N HA 0.323 5.059 4.740 -0.005 0.000 0.268 182 N C 0.665 176.047 175.510 -0.215 0.000 1.023 182 N CA 0.030 52.984 53.050 -0.160 0.000 0.896 182 N CB 1.461 39.792 38.487 -0.260 0.000 1.233 182 N HN 0.702 nan 8.380 nan 0.000 0.512 183 T N -0.439 114.026 114.554 -0.148 0.000 3.025 183 T HA -0.101 4.245 4.350 -0.005 0.000 0.270 183 T C 1.186 175.808 174.700 -0.130 0.000 1.126 183 T CA 0.901 62.939 62.100 -0.104 0.000 1.105 183 T CB 0.067 68.894 68.868 -0.069 0.000 0.884 183 T HN 0.615 nan 8.240 nan 0.000 0.522 184 E N 0.888 120.941 120.200 -0.244 0.000 2.204 184 E HA -0.153 4.193 4.350 -0.005 0.000 0.194 184 E C 0.178 176.719 176.600 -0.098 0.000 0.989 184 E CA 0.522 56.800 56.400 -0.204 0.000 0.824 184 E CB -0.038 29.510 29.700 -0.253 0.000 0.756 184 E HN 0.641 nan 8.360 nan 0.000 0.477 185 H N 1.612 120.704 119.070 0.036 0.000 2.998 185 H HA 0.169 4.721 4.556 -0.005 0.000 0.241 185 H C -0.476 174.969 175.328 0.195 0.000 1.852 185 H CA 0.219 56.327 56.048 0.100 0.000 1.419 185 H CB -0.349 29.400 29.762 -0.021 0.000 1.793 185 H HN -0.095 nan 8.280 nan 0.000 0.553 186 K N 1.377 121.901 120.400 0.207 0.000 2.182 186 K HA 0.794 5.111 4.320 -0.005 0.000 0.262 186 K C -0.043 176.511 176.600 -0.076 0.000 0.957 186 K CA -0.744 55.566 56.287 0.039 0.000 0.842 186 K CB 2.991 35.439 32.500 -0.088 0.000 1.099 186 K HN 0.477 nan 8.250 nan 0.000 0.438 187 A N 2.281 124.901 122.820 -0.334 0.000 2.609 187 A HA 0.707 5.023 4.320 -0.005 0.000 0.291 187 A C -1.854 175.275 177.584 -0.758 0.000 1.096 187 A CA -0.755 50.956 52.037 -0.543 0.000 0.684 187 A CB 0.931 19.459 19.000 -0.788 0.000 1.282 187 A HN 0.524 nan 8.150 nan 0.000 0.412 188 Y N -0.199 119.843 120.300 -0.429 0.000 2.360 188 Y HA 0.519 5.066 4.550 -0.006 0.000 0.337 188 Y C 0.193 175.641 175.900 -0.753 0.000 1.039 188 Y CA -0.729 57.093 58.100 -0.464 0.000 1.109 188 Y CB 1.746 40.034 38.460 -0.286 0.000 1.201 188 Y HN 0.513 nan 8.280 nan 0.000 0.458 189 L N 5.050 125.915 121.223 -0.598 0.000 2.448 189 L HA 0.209 4.546 4.340 -0.005 0.000 0.278 189 L C -0.007 176.717 176.870 -0.244 0.000 1.201 189 L CA 0.048 54.462 54.840 -0.710 0.000 1.036 189 L CB -0.895 40.846 42.059 -0.530 0.000 1.325 189 L HN 0.734 nan 8.230 nan 0.000 0.441 190 D N 2.126 122.453 120.400 -0.121 0.000 2.563 190 D HA 0.175 4.812 4.640 -0.005 0.000 0.237 190 D C -0.041 176.341 176.300 0.137 0.000 1.282 190 D CA -0.201 53.839 54.000 0.067 0.000 0.816 190 D CB 0.129 40.958 40.800 0.049 0.000 1.066 190 D HN 0.354 nan 8.370 nan 0.000 0.501 191 K N 0.017 120.539 120.400 0.203 0.000 2.561 191 K HA 0.315 4.632 4.320 -0.005 0.000 0.254 191 K C -1.569 175.149 176.600 0.197 0.000 0.942 191 K CA -0.655 55.744 56.287 0.187 0.000 0.818 191 K CB 1.630 34.236 32.500 0.176 0.000 1.306 191 K HN -0.148 nan 8.250 nan 0.000 0.435 192 N N 2.078 120.853 118.700 0.124 0.000 2.503 192 N HA 0.137 4.873 4.740 -0.005 0.000 0.267 192 N C -0.739 174.840 175.510 0.114 0.000 1.214 192 N CA 0.468 53.592 53.050 0.122 0.000 0.959 192 N CB 0.524 39.060 38.487 0.081 0.000 1.142 192 N HN 0.621 nan 8.380 nan 0.000 0.455 193 K N -0.463 120.012 120.400 0.126 0.000 3.069 193 K HA -0.256 4.061 4.320 -0.005 0.000 0.267 193 K C -0.219 176.433 176.600 0.086 0.000 1.082 193 K CA 0.747 57.097 56.287 0.105 0.000 0.782 193 K CB -1.785 30.764 32.500 0.080 0.000 1.230 193 K HN 0.509 nan 8.250 nan 0.000 0.488 194 A N -0.590 122.287 122.820 0.095 0.000 1.933 194 A HA 0.195 4.512 4.320 -0.005 0.000 0.198 194 A C -0.104 177.414 177.584 -0.110 0.000 1.617 194 A CA -0.013 51.995 52.037 -0.048 0.000 1.039 194 A CB 0.348 19.244 19.000 -0.173 0.000 1.066 194 A HN 0.232 nan 8.150 nan 0.000 0.484 195 Y N 1.652 122.002 120.300 0.083 0.000 2.454 195 Y HA 0.421 4.968 4.550 -0.005 0.000 0.345 195 Y C -2.578 173.510 175.900 0.313 0.000 0.970 195 Y CA -2.818 55.350 58.100 0.112 0.000 1.204 195 Y CB 0.351 38.681 38.460 -0.216 0.000 1.122 195 Y HN 0.172 nan 8.280 nan 0.000 0.514 196 P HA -0.015 nan 4.420 nan 0.000 0.268 196 P C 0.849 178.329 177.300 0.300 0.000 1.204 196 P CA 0.079 63.330 63.100 0.251 0.000 0.768 196 P CB 1.199 32.954 31.700 0.092 0.000 0.842 197 V N 3.881 123.844 119.914 0.081 0.000 2.287 197 V HA -0.280 3.836 4.120 -0.005 0.000 0.248 197 V C 2.174 178.206 176.094 -0.104 0.000 1.053 197 V CA 2.464 64.697 62.300 -0.111 0.000 1.027 197 V CB -1.392 30.203 31.823 -0.379 0.000 0.646 197 V HN 0.704 nan 8.190 nan 0.000 0.447 198 E N -0.732 119.388 120.200 -0.133 0.000 2.333 198 E HA -0.204 4.142 4.350 -0.005 0.000 0.198 198 E C 1.942 178.458 176.600 -0.140 0.000 1.007 198 E CA 1.686 58.006 56.400 -0.133 0.000 0.845 198 E CB -0.495 29.170 29.700 -0.059 0.000 0.766 198 E HN 0.632 nan 8.360 nan 0.000 0.507 199 C N -0.363 118.802 119.300 -0.225 0.000 2.551 199 C HA 0.217 4.674 4.460 -0.005 0.000 0.277 199 C C 0.152 174.755 174.990 -0.644 0.000 1.349 199 C CA -0.516 58.159 59.018 -0.571 0.000 1.750 199 C CB -0.930 26.226 27.740 -0.973 0.000 2.058 199 C HN 0.455 nan 8.230 nan 0.000 0.518 200 W N 0.010 121.280 121.300 -0.050 0.000 2.915 200 W HA 0.604 5.261 4.660 -0.006 0.000 0.337 200 W C -0.557 175.902 176.519 -0.101 0.000 1.102 200 W CA -0.681 56.610 57.345 -0.089 0.000 1.224 200 W CB 1.087 30.459 29.460 -0.147 0.000 1.416 200 W HN -0.137 nan 8.180 nan 0.000 0.503 201 V N -0.250 119.712 119.914 0.080 0.000 3.102 201 V HA 0.718 4.835 4.120 -0.005 0.000 0.312 201 V C -2.799 173.176 176.094 -0.199 0.000 1.135 201 V CA -3.577 58.684 62.300 -0.064 0.000 1.022 201 V CB 1.606 33.394 31.823 -0.058 0.000 1.056 201 V HN 0.253 nan 8.190 nan 0.000 0.436 202 P HA 0.129 nan 4.420 nan 0.000 0.265 202 P C -0.881 176.237 177.300 -0.304 0.000 1.193 202 P CA 0.431 63.217 63.100 -0.523 0.000 0.765 202 P CB 0.169 31.118 31.700 -1.252 0.000 0.823 203 D N 5.111 125.389 120.400 -0.202 0.000 2.336 203 D HA 0.064 4.701 4.640 -0.005 0.000 0.249 203 D C -1.383 174.924 176.300 0.010 0.000 1.213 203 D CA -2.175 51.779 54.000 -0.077 0.000 0.870 203 D CB 0.585 41.334 40.800 -0.085 0.000 1.076 203 D HN 0.203 nan 8.370 nan 0.000 0.483 204 P HA -0.073 nan 4.420 nan 0.000 0.229 204 P C 1.048 178.399 177.300 0.085 0.000 1.160 204 P CA 0.735 63.922 63.100 0.146 0.000 0.777 204 P CB -0.011 31.773 31.700 0.140 0.000 0.814 205 T N -4.031 110.549 114.554 0.044 0.000 3.085 205 T HA 0.123 4.470 4.350 -0.005 0.000 0.263 205 T C 1.307 176.020 174.700 0.022 0.000 1.127 205 T CA 0.327 62.442 62.100 0.026 0.000 1.103 205 T CB 0.030 68.903 68.868 0.009 0.000 0.921 205 T HN 0.081 nan 8.240 nan 0.000 0.510 206 R N 0.081 120.596 120.500 0.025 0.000 3.322 206 R HA 0.484 4.821 4.340 -0.005 0.000 0.189 206 R C -0.175 176.157 176.300 0.054 0.000 1.510 206 R CA -0.819 55.293 56.100 0.020 0.000 0.827 206 R CB 0.157 30.445 30.300 -0.019 0.000 1.856 206 R HN -0.005 nan 8.270 nan 0.000 0.497 207 N N 1.349 120.079 118.700 0.049 0.000 2.735 207 N HA -0.211 4.526 4.740 -0.005 0.000 0.248 207 N C 0.226 175.782 175.510 0.078 0.000 1.083 207 N CA 1.049 54.151 53.050 0.087 0.000 0.703 207 N CB -0.704 37.897 38.487 0.190 0.000 1.005 207 N HN 0.594 nan 8.380 nan 0.000 0.550 208 E N 0.271 120.500 120.200 0.049 0.000 2.204 208 E HA -0.092 4.254 4.350 -0.005 0.000 0.194 208 E C 1.026 177.650 176.600 0.040 0.000 0.989 208 E CA 0.856 57.280 56.400 0.040 0.000 0.824 208 E CB 0.076 29.794 29.700 0.029 0.000 0.756 208 E HN 0.269 nan 8.360 nan 0.000 0.477 209 N N -0.104 118.619 118.700 0.038 0.000 2.273 209 N HA 0.063 4.800 4.740 -0.005 0.000 0.231 209 N C -1.503 174.038 175.510 0.053 0.000 1.134 209 N CA 0.118 53.191 53.050 0.039 0.000 0.856 209 N CB 0.808 39.309 38.487 0.023 0.000 1.068 209 N HN -0.114 nan 8.380 nan 0.000 0.510 210 T N 0.097 114.690 114.554 0.065 0.000 2.909 210 T HA 0.475 4.822 4.350 -0.005 0.000 0.299 210 T C -1.016 173.722 174.700 0.063 0.000 1.073 210 T CA -0.755 61.401 62.100 0.093 0.000 0.999 210 T CB 1.698 70.642 68.868 0.126 0.000 1.098 210 T HN -0.098 nan 8.240 nan 0.000 0.477 211 R N 2.470 123.005 120.500 0.059 0.000 2.343 211 R HA 0.469 4.805 4.340 -0.005 0.000 0.320 211 R C -1.189 175.016 176.300 -0.159 0.000 0.956 211 R CA -0.726 55.308 56.100 -0.110 0.000 0.836 211 R CB 0.756 31.076 30.300 0.034 0.000 1.151 211 R HN 0.804 nan 8.270 nan 0.000 0.450 212 Y N 0.316 120.318 120.300 -0.497 0.000 2.524 212 Y HA 0.823 5.370 4.550 -0.005 0.000 0.344 212 Y C -1.213 174.139 175.900 -0.914 0.000 1.012 212 Y CA -1.865 55.953 58.100 -0.470 0.000 1.068 212 Y CB 1.432 39.889 38.460 -0.005 0.000 1.249 212 Y HN 0.323 nan 8.280 nan 0.000 0.468 213 F N 1.291 121.045 119.950 -0.328 0.000 2.588 213 F HA 0.777 5.300 4.527 -0.006 0.000 0.318 213 F C 0.080 175.656 175.800 -0.375 0.000 1.155 213 F CA -1.060 56.683 58.000 -0.428 0.000 0.967 213 F CB 2.492 40.990 39.000 -0.836 0.000 1.236 213 F HN 0.956 nan 8.300 nan 0.000 0.455 214 G N 0.552 109.464 108.800 0.187 0.000 2.733 214 G HA2 0.633 4.589 3.960 -0.005 0.000 0.297 214 G HA3 0.633 4.589 3.960 -0.005 0.000 0.297 214 G C -1.786 173.225 174.900 0.185 0.000 1.422 214 G CA -0.871 44.350 45.100 0.202 0.000 0.942 214 G HN 0.481 nan 8.290 nan 0.000 0.510 215 T N 1.139 115.742 114.554 0.082 0.000 2.937 215 T HA 0.436 4.783 4.350 -0.005 0.000 0.297 215 T C -0.804 174.074 174.700 0.297 0.000 0.991 215 T CA -0.349 61.869 62.100 0.197 0.000 0.990 215 T CB 1.534 70.498 68.868 0.160 0.000 0.991 215 T HN 0.564 nan 8.240 nan 0.000 0.440 216 L N 3.817 125.292 121.223 0.420 0.000 2.275 216 L HA 0.669 5.005 4.340 -0.005 0.000 0.288 216 L C -0.401 176.612 176.870 0.238 0.000 1.046 216 L CA 0.164 55.248 54.840 0.407 0.000 0.805 216 L CB 1.050 43.285 42.059 0.293 0.000 1.193 216 L HN 0.600 nan 8.230 nan 0.000 0.426 217 T N 4.376 119.057 114.554 0.212 0.000 2.864 217 T HA 0.593 4.939 4.350 -0.005 0.000 0.310 217 T C 0.123 174.910 174.700 0.145 0.000 1.040 217 T CA -0.469 61.728 62.100 0.162 0.000 0.977 217 T CB 1.092 70.055 68.868 0.159 0.000 0.976 217 T HN 0.800 nan 8.240 nan 0.000 0.459 218 G N 0.918 109.790 108.800 0.119 0.000 2.389 218 G HA2 0.735 4.691 3.960 -0.005 0.000 0.317 218 G HA3 0.735 4.691 3.960 -0.005 0.000 0.317 218 G C -0.021 174.932 174.900 0.088 0.000 1.137 218 G CA -0.656 44.507 45.100 0.105 0.000 0.870 218 G HN 1.032 nan 8.290 nan 0.000 0.496 219 G N 0.869 109.717 108.800 0.081 0.000 2.521 219 G HA2 0.111 4.067 3.960 -0.005 0.000 0.589 219 G HA3 0.111 4.067 3.960 -0.005 0.000 0.589 219 G C 0.244 175.174 174.900 0.051 0.000 1.501 219 G CA 0.006 45.141 45.100 0.059 0.000 0.887 219 G HN 0.672 nan 8.290 nan 0.000 0.654 220 E N 1.015 121.232 120.200 0.027 0.000 2.160 220 E HA -0.146 4.201 4.350 -0.005 0.000 0.195 220 E C 1.468 178.075 176.600 0.013 0.000 0.991 220 E CA 1.418 57.822 56.400 0.006 0.000 0.810 220 E CB 0.087 29.782 29.700 -0.009 0.000 0.742 220 E HN 0.362 nan 8.360 nan 0.000 0.466 221 N N 0.523 119.238 118.700 0.025 0.000 2.187 221 N HA 0.086 4.823 4.740 -0.005 0.000 0.212 221 N C -0.608 174.926 175.510 0.040 0.000 1.152 221 N CA -0.024 53.042 53.050 0.027 0.000 0.872 221 N CB 1.079 39.580 38.487 0.023 0.000 1.025 221 N HN -0.046 nan 8.380 nan 0.000 0.514 222 V N 4.605 124.551 119.914 0.054 0.000 2.509 222 V HA 0.019 4.136 4.120 -0.005 0.000 0.297 222 V C -1.871 174.263 176.094 0.067 0.000 1.014 222 V CA -0.491 61.849 62.300 0.066 0.000 1.127 222 V CB 0.384 32.259 31.823 0.088 0.000 0.925 222 V HN 0.097 nan 8.190 nan 0.000 0.480 223 P HA 0.324 nan 4.420 nan 0.000 0.286 223 P C -2.693 174.638 177.300 0.051 0.000 1.269 223 P CA -2.022 61.106 63.100 0.048 0.000 0.787 223 P CB 0.520 32.241 31.700 0.035 0.000 0.920 224 P HA 0.102 nan 4.420 nan 0.000 0.267 224 P C -0.662 176.624 177.300 -0.023 0.000 1.205 224 P CA 0.255 63.383 63.100 0.045 0.000 0.765 224 P CB 0.344 32.076 31.700 0.054 0.000 0.828 225 V N 5.446 125.317 119.914 -0.071 0.000 2.349 225 V HA 0.327 4.444 4.120 -0.005 0.000 0.284 225 V C -0.156 175.737 176.094 -0.335 0.000 1.014 225 V CA -0.330 61.858 62.300 -0.186 0.000 0.826 225 V CB 0.894 32.638 31.823 -0.132 0.000 1.009 225 V HN 0.370 nan 8.190 nan 0.000 0.431 226 L N 5.198 126.194 121.223 -0.378 0.000 2.343 226 L HA 0.604 4.941 4.340 -0.005 0.000 0.278 226 L C -0.455 176.193 176.870 -0.371 0.000 0.996 226 L CA -0.572 54.058 54.840 -0.350 0.000 0.831 226 L CB 1.488 43.423 42.059 -0.206 0.000 1.232 226 L HN 0.570 nan 8.230 nan 0.000 0.413 227 H N 4.906 123.920 119.070 -0.092 0.000 2.473 227 H HA 0.589 5.142 4.556 -0.005 0.000 0.327 227 H C -0.341 174.933 175.328 -0.090 0.000 1.105 227 H CA -0.426 55.576 56.048 -0.077 0.000 1.280 227 H CB 2.420 32.140 29.762 -0.069 0.000 1.450 227 H HN 0.542 nan 8.280 nan 0.000 0.492 228 I N -0.485 120.108 120.570 0.037 0.000 2.608 228 I HA 0.668 4.835 4.170 -0.005 0.000 0.295 228 I C -0.480 175.620 176.117 -0.028 0.000 1.049 228 I CA -0.661 60.624 61.300 -0.025 0.000 1.063 228 I CB 2.690 40.657 38.000 -0.055 0.000 1.248 228 I HN 0.438 nan 8.210 nan 0.000 0.424 229 T N 2.650 117.172 114.554 -0.054 0.000 3.128 229 T HA 0.220 4.567 4.350 -0.005 0.000 0.363 229 T C -0.622 174.037 174.700 -0.068 0.000 1.610 229 T CA -0.649 61.417 62.100 -0.057 0.000 1.126 229 T CB 1.138 69.977 68.868 -0.048 0.000 1.416 229 T HN 0.921 nan 8.240 nan 0.000 0.480 230 N N 1.730 120.390 118.700 -0.067 0.000 2.276 230 N HA 0.078 4.815 4.740 -0.005 0.000 0.212 230 N C 1.055 176.542 175.510 -0.039 0.000 1.127 230 N CA 0.492 53.507 53.050 -0.059 0.000 0.834 230 N CB 0.127 38.571 38.487 -0.072 0.000 1.014 230 N HN 0.655 nan 8.380 nan 0.000 0.491 231 T N -4.763 109.766 114.554 -0.042 0.000 3.044 231 T HA 0.519 4.866 4.350 -0.005 0.000 0.260 231 T C 0.502 175.178 174.700 -0.040 0.000 1.019 231 T CA -0.299 61.779 62.100 -0.036 0.000 0.921 231 T CB 0.097 68.944 68.868 -0.035 0.000 1.053 231 T HN 0.259 nan 8.240 nan 0.000 0.533 232 A N 1.349 124.139 122.820 -0.050 0.000 2.288 232 A HA 0.683 5.000 4.320 -0.005 0.000 0.320 232 A C -0.129 177.416 177.584 -0.065 0.000 1.217 232 A CA -0.538 51.462 52.037 -0.062 0.000 0.840 232 A CB 0.804 19.756 19.000 -0.080 0.000 1.179 232 A HN 0.312 nan 8.150 nan 0.000 0.504 233 T N 2.069 116.588 114.554 -0.058 0.000 2.824 233 T HA 0.523 4.870 4.350 -0.005 0.000 0.282 233 T C -0.207 174.455 174.700 -0.062 0.000 0.993 233 T CA -0.208 61.859 62.100 -0.055 0.000 0.967 233 T CB 1.449 70.300 68.868 -0.028 0.000 0.960 233 T HN 0.547 nan 8.240 nan 0.000 0.441 234 T N 2.812 117.319 114.554 -0.079 0.000 2.767 234 T HA 0.432 4.778 4.350 -0.005 0.000 0.284 234 T C 0.263 174.960 174.700 -0.005 0.000 0.973 234 T CA -0.491 61.565 62.100 -0.074 0.000 0.996 234 T CB 0.796 69.563 68.868 -0.169 0.000 0.927 234 T HN 0.338 nan 8.240 nan 0.000 0.456 235 V N 5.433 125.361 119.914 0.024 0.000 2.498 235 V HA 0.206 4.322 4.120 -0.005 0.000 0.279 235 V C 1.055 177.211 176.094 0.103 0.000 1.048 235 V CA -0.194 62.138 62.300 0.054 0.000 0.967 235 V CB 0.983 32.832 31.823 0.043 0.000 0.988 235 V HN 0.848 nan 8.190 nan 0.000 0.473 236 L N 4.904 126.194 121.223 0.112 0.000 2.607 236 L HA 0.286 4.622 4.340 -0.005 0.000 0.228 236 L C 0.445 177.383 176.870 0.114 0.000 1.123 236 L CA 0.107 55.035 54.840 0.148 0.000 0.890 236 L CB -0.052 42.097 42.059 0.151 0.000 1.103 236 L HN 0.472 nan 8.230 nan 0.000 0.468 237 L N 1.105 122.382 121.223 0.091 0.000 2.456 237 L HA 0.065 4.402 4.340 -0.005 0.000 0.272 237 L C 0.421 177.333 176.870 0.071 0.000 1.189 237 L CA -0.475 54.413 54.840 0.080 0.000 0.846 237 L CB 0.181 42.281 42.059 0.068 0.000 1.111 237 L HN 0.164 nan 8.230 nan 0.000 0.475 238 D N 1.831 122.280 120.400 0.081 0.000 2.398 238 D HA -0.044 4.593 4.640 -0.005 0.000 0.264 238 D C 0.961 177.268 176.300 0.013 0.000 1.263 238 D CA -0.469 53.570 54.000 0.064 0.000 1.037 238 D CB 0.299 41.175 40.800 0.126 0.000 1.101 238 D HN 0.621 nan 8.370 nan 0.000 0.551 239 E N -0.382 119.762 120.200 -0.094 0.000 2.333 239 E HA -0.172 4.174 4.350 -0.005 0.000 0.198 239 E C 1.159 177.536 176.600 -0.372 0.000 1.007 239 E CA 0.837 57.072 56.400 -0.275 0.000 0.845 239 E CB -0.590 28.855 29.700 -0.424 0.000 0.766 239 E HN 0.497 nan 8.360 nan 0.000 0.507 240 F N 0.691 120.648 119.950 0.010 0.000 2.727 240 F HA 0.378 4.902 4.527 -0.006 0.000 0.302 240 F C 1.615 177.423 175.800 0.014 0.000 1.097 240 F CA 0.343 58.349 58.000 0.010 0.000 1.330 240 F CB 0.555 39.560 39.000 0.008 0.000 1.084 240 F HN 0.161 nan 8.300 nan 0.000 0.578 241 G N 0.833 109.712 108.800 0.132 0.000 2.147 241 G HA2 -0.234 3.722 3.960 -0.005 0.000 0.244 241 G HA3 -0.234 3.722 3.960 -0.005 0.000 0.244 241 G C -0.257 174.706 174.900 0.104 0.000 1.005 241 G CA 0.126 45.283 45.100 0.095 0.000 0.713 241 G HN 0.177 nan 8.290 nan 0.000 0.515 242 V N 0.340 120.332 119.914 0.129 0.000 2.417 242 V HA 0.799 4.915 4.120 -0.005 0.000 0.291 242 V C 1.077 177.230 176.094 0.098 0.000 1.024 242 V CA -0.100 62.263 62.300 0.105 0.000 0.861 242 V CB 1.485 33.368 31.823 0.100 0.000 0.985 242 V HN 0.666 nan 8.190 nan 0.000 0.436 243 G N 4.736 113.589 108.800 0.089 0.000 2.535 243 G HA2 0.583 4.540 3.960 -0.005 0.000 0.303 243 G HA3 0.583 4.540 3.960 -0.005 0.000 0.303 243 G C -2.863 172.091 174.900 0.090 0.000 1.237 243 G CA -1.734 43.422 45.100 0.093 0.000 0.986 243 G HN 0.543 nan 8.290 nan 0.000 0.494 244 P HA 0.124 nan 4.420 nan 0.000 0.264 244 P C -0.516 176.843 177.300 0.098 0.000 1.193 244 P CA 0.357 63.512 63.100 0.092 0.000 0.763 244 P CB 0.465 32.227 31.700 0.104 0.000 0.810 245 L N 4.030 125.303 121.223 0.083 0.000 2.272 245 L HA 0.330 4.667 4.340 -0.005 0.000 0.289 245 L C -0.113 176.815 176.870 0.096 0.000 1.032 245 L CA -0.715 54.176 54.840 0.086 0.000 0.810 245 L CB 1.010 43.101 42.059 0.054 0.000 1.205 245 L HN 0.340 nan 8.230 nan 0.000 0.422 246 C N 3.525 122.906 119.300 0.135 0.000 2.383 246 C HA 0.165 4.622 4.460 -0.005 0.000 0.350 246 C C 0.804 175.869 174.990 0.124 0.000 1.173 246 C CA -1.036 58.072 59.018 0.149 0.000 1.645 246 C CB -1.267 26.589 27.740 0.194 0.000 2.221 246 C HN 0.659 nan 8.230 nan 0.000 0.528 247 K N 1.811 122.268 120.400 0.096 0.000 2.416 247 K HA 0.351 4.667 4.320 -0.005 0.000 0.283 247 K C 1.259 177.907 176.600 0.081 0.000 1.037 247 K CA 0.931 57.257 56.287 0.066 0.000 0.995 247 K CB 0.334 32.853 32.500 0.032 0.000 0.938 247 K HN 0.999 nan 8.250 nan 0.000 0.475 248 G N 3.315 112.151 108.800 0.060 0.000 2.179 248 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.257 248 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.257 248 G C -0.315 174.630 174.900 0.075 0.000 1.010 248 G CA 0.248 45.381 45.100 0.055 0.000 0.736 248 G HN 0.930 nan 8.290 nan 0.000 0.513 249 D N -0.958 119.513 120.400 0.118 0.000 2.723 249 D HA -0.147 4.489 4.640 -0.005 0.000 0.236 249 D C 0.046 176.405 176.300 0.098 0.000 1.138 249 D CA 1.576 55.685 54.000 0.182 0.000 0.676 249 D CB -1.324 39.594 40.800 0.197 0.000 1.069 249 D HN 0.663 nan 8.370 nan 0.000 0.430 250 N N 0.438 119.185 118.700 0.079 0.000 2.314 250 N HA 0.492 5.229 4.740 -0.005 0.000 0.294 250 N C -0.611 174.916 175.510 0.029 0.000 1.029 250 N CA -0.609 52.440 53.050 -0.002 0.000 0.845 250 N CB 2.053 40.526 38.487 -0.022 0.000 1.321 250 N HN 0.066 nan 8.380 nan 0.000 0.481 251 L N 2.813 123.989 121.223 -0.079 0.000 2.282 251 L HA 0.462 4.799 4.340 -0.005 0.000 0.288 251 L C -1.359 175.431 176.870 -0.134 0.000 1.033 251 L CA -0.460 54.357 54.840 -0.037 0.000 0.807 251 L CB 0.377 42.384 42.059 -0.087 0.000 1.209 251 L HN 0.385 nan 8.230 nan 0.000 0.423 252 Y N 5.679 125.938 120.300 -0.069 0.000 2.335 252 Y HA 0.570 5.117 4.550 -0.006 0.000 0.339 252 Y C -0.451 175.379 175.900 -0.117 0.000 0.987 252 Y CA -0.315 57.735 58.100 -0.084 0.000 1.140 252 Y CB 1.242 39.675 38.460 -0.045 0.000 1.173 252 Y HN 0.408 nan 8.280 nan 0.000 0.486 253 L N 3.444 124.593 121.223 -0.122 0.000 2.341 253 L HA 0.669 5.006 4.340 -0.005 0.000 0.278 253 L C -0.489 176.275 176.870 -0.176 0.000 1.005 253 L CA -0.525 54.113 54.840 -0.335 0.000 0.818 253 L CB 1.820 43.340 42.059 -0.899 0.000 1.259 253 L HN 0.511 nan 8.230 nan 0.000 0.418 254 S N 1.654 117.368 115.700 0.023 0.000 2.548 254 S HA 0.916 5.383 4.470 -0.005 0.000 0.286 254 S C -0.776 174.099 174.600 0.458 0.000 1.098 254 S CA -0.690 57.669 58.200 0.264 0.000 0.930 254 S CB 2.354 65.793 63.200 0.398 0.000 1.070 254 S HN 0.742 nan 8.310 nan 0.000 0.480 255 A N 1.571 124.702 122.820 0.518 0.000 2.574 255 A HA 0.829 5.146 4.320 -0.005 0.000 0.297 255 A C -1.655 176.198 177.584 0.449 0.000 1.062 255 A CA -0.666 51.697 52.037 0.544 0.000 0.686 255 A CB 1.342 20.651 19.000 0.514 0.000 1.285 255 A HN 0.659 nan 8.150 nan 0.000 0.403 256 V N 1.619 121.759 119.914 0.377 0.000 2.623 256 V HA 0.530 4.647 4.120 -0.005 0.000 0.304 256 V C -1.249 174.880 176.094 0.058 0.000 1.054 256 V CA -0.573 61.803 62.300 0.126 0.000 0.882 256 V CB 2.094 33.919 31.823 0.002 0.000 1.002 256 V HN 0.874 nan 8.190 nan 0.000 0.424 257 D N 3.251 123.665 120.400 0.022 0.000 2.656 257 D HA 0.198 4.835 4.640 -0.005 0.000 0.303 257 D C -0.465 175.760 176.300 -0.124 0.000 1.199 257 D CA -0.028 53.953 54.000 -0.031 0.000 0.797 257 D CB 2.061 42.966 40.800 0.176 0.000 1.170 257 D HN 0.276 nan 8.370 nan 0.000 0.509 258 V N 1.346 121.123 119.914 -0.227 0.000 2.415 258 V HA -0.033 4.084 4.120 -0.005 0.000 0.267 258 V C 1.529 177.511 176.094 -0.186 0.000 1.042 258 V CA -0.155 62.050 62.300 -0.158 0.000 1.000 258 V CB 0.869 32.557 31.823 -0.225 0.000 1.015 258 V HN 0.569 nan 8.190 nan 0.000 0.478 259 C N 3.833 123.135 119.300 0.004 0.000 2.563 259 C HA 0.546 5.003 4.460 -0.005 0.000 0.268 259 C C 1.436 176.527 174.990 0.167 0.000 1.365 259 C CA 0.535 59.626 59.018 0.122 0.000 1.754 259 C CB -1.349 26.475 27.740 0.140 0.000 1.932 259 C HN 1.183 nan 8.230 nan 0.000 0.536 260 G N -0.291 108.639 108.800 0.217 0.000 2.302 260 G HA2 0.187 4.144 3.960 -0.005 0.000 0.264 260 G HA3 0.187 4.144 3.960 -0.005 0.000 0.264 260 G C -1.378 173.675 174.900 0.254 0.000 1.335 260 G CA -0.778 44.474 45.100 0.253 0.000 0.982 260 G HN 0.066 nan 8.290 nan 0.000 0.473 261 M N 0.338 120.000 119.600 0.104 0.000 2.456 261 M HA 0.571 5.048 4.480 -0.005 0.000 0.324 261 M C -0.894 175.475 176.300 0.116 0.000 1.124 261 M CA -0.550 54.757 55.300 0.013 0.000 0.959 261 M CB 2.619 35.086 32.600 -0.223 0.000 1.692 261 M HN 0.484 nan 8.290 nan 0.000 0.444 262 F N 1.275 121.240 119.950 0.023 0.000 2.404 262 F HA 0.421 4.946 4.527 -0.004 0.000 0.345 262 F C -0.347 175.466 175.800 0.021 0.000 1.110 262 F CA -0.244 57.795 58.000 0.065 0.000 1.130 262 F CB 1.054 40.182 39.000 0.212 0.000 1.129 262 F HN 0.427 nan 8.300 nan 0.000 0.500 263 T N 6.322 120.442 114.554 -0.722 0.000 2.749 263 T HA 0.240 4.587 4.350 -0.005 0.000 0.287 263 T C -0.176 173.941 174.700 -0.972 0.000 0.970 263 T CA -0.776 60.945 62.100 -0.632 0.000 0.980 263 T CB 0.326 68.985 68.868 -0.349 0.000 0.924 263 T HN 0.503 nan 8.240 nan 0.000 0.456 264 N N 1.863 120.193 118.700 -0.616 0.000 2.424 264 N HA 0.118 4.855 4.740 -0.005 0.000 0.257 264 N C 1.562 176.924 175.510 -0.246 0.000 1.250 264 N CA -0.473 52.338 53.050 -0.397 0.000 0.946 264 N CB 0.832 39.222 38.487 -0.160 0.000 1.175 264 N HN 0.573 nan 8.380 nan 0.000 0.477 265 R N 0.744 121.159 120.500 -0.141 0.000 2.134 265 R HA -0.217 4.120 4.340 -0.005 0.000 0.248 265 R C 1.750 177.999 176.300 -0.086 0.000 1.143 265 R CA 2.435 58.480 56.100 -0.091 0.000 0.957 265 R CB -0.373 29.900 30.300 -0.045 0.000 0.867 265 R HN 0.703 nan 8.270 nan 0.000 0.441 266 S N -1.589 114.063 115.700 -0.079 0.000 2.515 266 S HA 0.068 4.534 4.470 -0.005 0.000 0.231 266 S C 1.422 175.976 174.600 -0.077 0.000 0.987 266 S CA 0.903 59.064 58.200 -0.065 0.000 0.936 266 S CB 0.292 63.461 63.200 -0.053 0.000 0.766 266 S HN 0.729 nan 8.310 nan 0.000 0.528 267 G N 0.980 109.716 108.800 -0.108 0.000 2.213 267 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.226 267 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.226 267 G C 0.254 175.080 174.900 -0.123 0.000 0.992 267 G CA 0.106 45.138 45.100 -0.113 0.000 0.632 267 G HN 1.443 nan 8.290 nan 0.000 0.511 268 S N 0.122 115.754 115.700 -0.113 0.000 2.568 268 S HA 0.581 5.048 4.470 -0.005 0.000 0.282 268 S C -0.080 174.438 174.600 -0.137 0.000 1.338 268 S CA 0.299 58.436 58.200 -0.105 0.000 1.045 268 S CB 1.543 64.700 63.200 -0.071 0.000 0.873 268 S HN 0.590 nan 8.310 nan 0.000 0.516 269 Q N 1.259 120.979 119.800 -0.135 0.000 2.356 269 Q HA 0.422 4.758 4.340 -0.005 0.000 0.270 269 Q C -1.127 174.790 176.000 -0.139 0.000 1.058 269 Q CA -0.527 55.178 55.803 -0.164 0.000 0.802 269 Q CB 2.353 30.956 28.738 -0.226 0.000 1.303 269 Q HN 0.740 nan 8.270 nan 0.000 0.444 270 Q N 1.247 121.027 119.800 -0.033 0.000 2.356 270 Q HA 0.321 4.658 4.340 -0.005 0.000 0.270 270 Q C -1.328 174.723 176.000 0.085 0.000 1.058 270 Q CA -0.668 55.179 55.803 0.072 0.000 0.802 270 Q CB 2.000 30.931 28.738 0.323 0.000 1.303 270 Q HN 0.488 nan 8.270 nan 0.000 0.444 271 W N 1.789 123.167 121.300 0.131 0.000 2.257 271 W HA 0.146 4.805 4.660 -0.002 0.000 0.337 271 W C 0.627 177.161 176.519 0.025 0.000 1.321 271 W CA 0.045 57.433 57.345 0.071 0.000 1.267 271 W CB 0.353 29.840 29.460 0.044 0.000 1.187 271 W HN 0.309 nan 8.180 nan 0.000 0.565 272 R N 2.444 123.062 120.500 0.196 0.000 2.437 272 R HA 0.664 5.000 4.340 -0.005 0.000 0.310 272 R C -0.284 175.987 176.300 -0.049 0.000 0.955 272 R CA -0.564 55.463 56.100 -0.122 0.000 0.851 272 R CB 1.055 31.203 30.300 -0.254 0.000 1.161 272 R HN 0.550 nan 8.270 nan 0.000 0.446 273 G N 3.063 111.800 108.800 -0.106 0.000 2.537 273 G HA2 0.702 4.659 3.960 -0.005 0.000 0.308 273 G HA3 0.702 4.659 3.960 -0.005 0.000 0.308 273 G C -1.408 173.465 174.900 -0.045 0.000 1.237 273 G CA -0.638 44.438 45.100 -0.039 0.000 0.968 273 G HN 0.446 nan 8.290 nan 0.000 0.481 274 L N -0.089 121.143 121.223 0.015 0.000 2.350 274 L HA 0.486 4.823 4.340 -0.005 0.000 0.260 274 L C 0.334 177.249 176.870 0.074 0.000 1.015 274 L CA -0.956 53.900 54.840 0.026 0.000 0.821 274 L CB 2.355 44.428 42.059 0.024 0.000 1.370 274 L HN 0.472 nan 8.230 nan 0.000 0.416 275 S N 0.478 116.226 115.700 0.079 0.000 2.593 275 S HA 0.370 4.837 4.470 -0.005 0.000 0.269 275 S C -0.268 174.423 174.600 0.151 0.000 1.334 275 S CA -0.369 57.919 58.200 0.146 0.000 1.015 275 S CB 0.887 64.179 63.200 0.153 0.000 0.912 275 S HN 0.456 nan 8.310 nan 0.000 0.541 276 R N 1.092 121.723 120.500 0.218 0.000 2.480 276 R HA 0.327 4.664 4.340 -0.005 0.000 0.306 276 R C -1.506 174.931 176.300 0.228 0.000 0.958 276 R CA -0.646 55.541 56.100 0.146 0.000 0.861 276 R CB 0.772 31.129 30.300 0.095 0.000 1.171 276 R HN 0.749 nan 8.270 nan 0.000 0.445 277 Y N 4.647 124.929 120.300 -0.030 0.000 2.319 277 Y HA 0.358 4.905 4.550 -0.006 0.000 0.328 277 Y C -1.496 174.297 175.900 -0.178 0.000 1.133 277 Y CA 0.047 58.157 58.100 0.016 0.000 1.265 277 Y CB 0.616 39.054 38.460 -0.036 0.000 1.218 277 Y HN 0.492 nan 8.280 nan 0.000 0.508 278 F N 5.573 125.105 119.950 -0.697 0.000 2.529 278 F HA 0.439 4.962 4.527 -0.006 0.000 0.320 278 F C -0.517 174.728 175.800 -0.926 0.000 1.118 278 F CA -0.991 56.618 58.000 -0.651 0.000 0.915 278 F CB 1.918 40.724 39.000 -0.324 0.000 1.161 278 F HN 0.352 nan 8.300 nan 0.000 0.445 279 K N 3.660 123.738 120.400 -0.537 0.000 2.502 279 K HA 0.724 5.040 4.320 -0.005 0.000 0.254 279 K C -1.998 174.537 176.600 -0.107 0.000 0.947 279 K CA -0.461 55.656 56.287 -0.283 0.000 0.834 279 K CB 1.685 34.101 32.500 -0.141 0.000 1.112 279 K HN 0.519 nan 8.250 nan 0.000 0.427 280 V N 4.491 124.362 119.914 -0.072 0.000 2.487 280 V HA 0.287 4.404 4.120 -0.005 0.000 0.298 280 V C -0.548 175.520 176.094 -0.044 0.000 1.028 280 V CA -0.872 61.409 62.300 -0.032 0.000 0.860 280 V CB 1.634 33.450 31.823 -0.012 0.000 0.991 280 V HN 0.771 nan 8.190 nan 0.000 0.427 281 Q N 4.230 124.021 119.800 -0.015 0.000 2.257 281 Q HA 0.703 5.040 4.340 -0.005 0.000 0.255 281 Q C -1.380 174.631 176.000 0.019 0.000 0.920 281 Q CA -0.512 55.286 55.803 -0.008 0.000 0.927 281 Q CB 2.020 30.766 28.738 0.014 0.000 1.229 281 Q HN 0.533 nan 8.270 nan 0.000 0.433 282 L N 2.379 123.609 121.223 0.012 0.000 2.354 282 L HA 0.631 4.968 4.340 -0.005 0.000 0.264 282 L C -0.428 176.615 176.870 0.288 0.000 1.008 282 L CA -0.729 54.180 54.840 0.116 0.000 0.819 282 L CB 1.819 43.892 42.059 0.023 0.000 1.339 282 L HN 0.586 nan 8.230 nan 0.000 0.420 283 R N 0.127 120.857 120.500 0.384 0.000 2.795 283 R HA 0.642 4.979 4.340 -0.005 0.000 0.275 283 R C -1.278 175.159 176.300 0.229 0.000 0.981 283 R CA -1.049 55.258 56.100 0.346 0.000 0.917 283 R CB 1.631 32.030 30.300 0.165 0.000 1.202 283 R HN 0.357 nan 8.270 nan 0.000 0.469 284 K N 1.908 122.269 120.400 -0.064 0.000 2.339 284 K HA 0.186 4.503 4.320 -0.005 0.000 0.286 284 K C -0.377 176.130 176.600 -0.155 0.000 1.050 284 K CA -0.218 55.858 56.287 -0.352 0.000 0.956 284 K CB 1.127 33.324 32.500 -0.505 0.000 0.990 284 K HN 0.414 nan 8.250 nan 0.000 0.475 285 R N 2.252 122.669 120.500 -0.138 0.000 2.599 285 R HA 0.232 4.568 4.340 -0.005 0.000 0.295 285 R C -0.896 175.351 176.300 -0.089 0.000 0.963 285 R CA -0.820 55.236 56.100 -0.074 0.000 0.883 285 R CB 1.378 31.666 30.300 -0.021 0.000 1.171 285 R HN 0.493 nan 8.270 nan 0.000 0.450 286 R N 2.862 123.321 120.500 -0.069 0.000 2.390 286 R HA 0.396 4.733 4.340 -0.005 0.000 0.291 286 R C -1.178 175.094 176.300 -0.046 0.000 1.070 286 R CA -0.315 55.747 56.100 -0.064 0.000 1.014 286 R CB 0.998 31.265 30.300 -0.055 0.000 1.007 286 R HN 0.344 nan 8.270 nan 0.000 0.466 287 V N 3.848 123.735 119.914 -0.046 0.000 2.735 287 V HA 0.338 4.454 4.120 -0.005 0.000 0.310 287 V C -0.749 175.324 176.094 -0.034 0.000 1.061 287 V CA -0.900 61.378 62.300 -0.036 0.000 0.913 287 V CB 1.985 33.789 31.823 -0.032 0.000 1.005 287 V HN 0.670 nan 8.190 nan 0.000 0.428 288 K N 3.580 123.962 120.400 -0.030 0.000 2.138 288 K HA 0.721 5.038 4.320 -0.005 0.000 0.263 288 K C 0.286 176.870 176.600 -0.026 0.000 0.965 288 K CA 1.041 57.311 56.287 -0.028 0.000 0.868 288 K CB 0.880 33.364 32.500 -0.027 0.000 1.083 288 K HN 1.332 nan 8.250 nan 0.000 0.443 289 N N 0.000 118.685 118.700 -0.024 0.000 1.763 289 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 289 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 289 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 289 N HN 0.000 nan 8.380 nan 0.000 0.667