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 3p69_1_A DATA FIRST_RESID 35 DATA SEQUENCE EEAEITKVGA YHRFYSGDKD AITGENIVAE KELDRTNNID SEHGVATAVF DATA SEQUENCE TIPAAGGKFT EAERAKVSLS NLVVYVNVST AARVTPLDGS PKFGVPADWT DATA SEQUENCE REHKYSVXAA DGTKKIWTVK VTLNK 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 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.628 176.600 0.046 0.000 1.382 35 E CA 0.000 56.420 56.400 0.034 0.000 0.976 35 E CB 0.000 29.716 29.700 0.027 0.000 0.812 36 E N 0.781 121.009 120.200 0.047 0.000 2.259 36 E HA 0.688 5.038 4.350 0.000 0.000 0.281 36 E C -0.304 176.342 176.600 0.078 0.000 1.027 36 E CA 0.389 56.827 56.400 0.063 0.000 0.838 36 E CB 1.565 31.294 29.700 0.050 0.000 1.066 36 E HN 0.490 nan 8.360 nan 0.000 0.401 37 A N 3.108 126.004 122.820 0.127 0.000 3.105 37 A HA 0.328 4.648 4.320 0.000 0.000 0.297 37 A C -0.139 177.617 177.584 0.287 0.000 0.977 37 A CA -0.540 51.600 52.037 0.171 0.000 1.020 37 A CB 0.248 19.363 19.000 0.191 0.000 1.098 37 A HN 0.424 nan 8.150 nan 0.000 0.497 38 E N 0.096 120.381 120.200 0.142 0.000 2.222 38 E HA 0.467 4.817 4.350 0.000 0.000 0.272 38 E C -0.683 175.663 176.600 -0.424 0.000 0.982 38 E CA -0.452 55.981 56.400 0.055 0.000 0.842 38 E CB 1.972 31.730 29.700 0.096 0.000 1.144 38 E HN 0.487 nan 8.360 nan 0.000 0.397 39 I N 1.543 121.451 120.570 -1.103 0.000 2.331 39 I HA 0.058 4.228 4.170 0.000 0.000 0.292 39 I C 1.357 177.146 176.117 -0.546 0.000 0.998 39 I CA 0.055 60.780 61.300 -0.959 0.000 1.267 39 I CB 1.137 38.369 38.000 -1.280 0.000 1.386 39 I HN 0.573 nan 8.210 nan 0.000 0.476 40 T N 1.727 116.087 114.554 -0.324 0.000 2.985 40 T HA 0.239 4.589 4.350 0.000 0.000 0.254 40 T C 0.360 174.965 174.700 -0.159 0.000 1.021 40 T CA -0.126 61.863 62.100 -0.184 0.000 0.957 40 T CB 0.400 69.197 68.868 -0.119 0.000 1.047 40 T HN 0.521 nan 8.240 nan 0.000 0.511 41 K N 0.606 120.883 120.400 -0.204 0.000 2.557 41 K HA 0.577 4.897 4.320 0.000 0.000 0.261 41 K C -2.304 174.127 176.600 -0.283 0.000 0.932 41 K CA -0.727 55.450 56.287 -0.184 0.000 0.829 41 K CB 2.776 35.214 32.500 -0.102 0.000 1.358 41 K HN -0.006 nan 8.250 nan 0.000 0.430 42 V N 2.227 121.967 119.914 -0.290 0.000 2.443 42 V HA 0.633 4.753 4.120 0.000 0.000 0.293 42 V C 0.179 176.068 176.094 -0.342 0.000 1.021 42 V CA -0.616 61.465 62.300 -0.365 0.000 0.848 42 V CB 1.326 33.004 31.823 -0.242 0.000 0.998 42 V HN 0.880 nan 8.190 nan 0.000 0.424 43 G N 2.776 111.083 108.800 -0.821 0.000 2.600 43 G HA2 0.915 4.876 3.960 0.000 0.000 0.303 43 G HA3 0.915 4.876 3.960 0.000 0.000 0.303 43 G C -1.027 173.392 174.900 -0.802 0.000 1.253 43 G CA -0.371 44.236 45.100 -0.822 0.000 0.974 43 G HN 1.146 nan 8.290 nan 0.000 0.483 44 A N -0.504 121.866 122.820 -0.750 0.000 2.515 44 A HA 0.801 5.122 4.320 0.000 0.000 0.298 44 A C -1.989 175.328 177.584 -0.445 0.000 1.059 44 A CA -0.611 50.981 52.037 -0.743 0.000 0.698 44 A CB 1.361 19.384 19.000 -1.629 0.000 1.289 44 A HN 0.627 nan 8.150 nan 0.000 0.404 45 Y N -0.249 119.943 120.300 -0.179 0.000 2.485 45 Y HA 0.545 5.095 4.550 -0.000 0.000 0.345 45 Y C 0.038 175.936 175.900 -0.003 0.000 0.998 45 Y CA -0.379 57.679 58.100 -0.070 0.000 1.059 45 Y CB 1.976 40.421 38.460 -0.026 0.000 1.234 45 Y HN 0.862 nan 8.280 nan 0.000 0.461 46 H N 2.630 121.772 119.070 0.121 0.000 2.556 46 H HA 0.483 5.039 4.556 -0.001 0.000 0.310 46 H C -0.796 174.727 175.328 0.325 0.000 1.057 46 H CA -0.674 55.481 56.048 0.178 0.000 1.264 46 H CB 0.580 30.441 29.762 0.165 0.000 1.404 46 H HN 0.600 nan 8.280 nan 0.000 0.462 47 R N 5.054 125.474 120.500 -0.132 0.000 2.393 47 R HA 0.432 4.773 4.340 0.000 0.000 0.310 47 R C -1.396 174.788 176.300 -0.194 0.000 0.968 47 R CA -0.655 55.372 56.100 -0.121 0.000 0.867 47 R CB 0.527 30.750 30.300 -0.129 0.000 1.124 47 R HN 0.579 nan 8.270 nan 0.000 0.450 48 F N 0.812 120.556 119.950 -0.343 0.000 2.713 48 F HA 0.397 4.922 4.527 -0.002 0.000 0.311 48 F C -1.886 173.785 175.800 -0.215 0.000 1.141 48 F CA -1.554 56.280 58.000 -0.276 0.000 0.939 48 F CB 0.539 39.461 39.000 -0.130 0.000 1.325 48 F HN 0.232 nan 8.300 nan 0.000 0.453 49 Y N 2.087 122.454 120.300 0.111 0.000 2.393 49 Y HA 0.429 4.983 4.550 0.005 0.000 0.338 49 Y C 1.035 177.021 175.900 0.144 0.000 1.029 49 Y CA -0.163 57.960 58.100 0.038 0.000 1.239 49 Y CB 0.688 39.187 38.460 0.064 0.000 1.170 49 Y HN 0.816 nan 8.280 nan 0.000 0.515 50 S N 1.047 116.833 115.700 0.144 0.000 2.634 50 S HA 0.284 4.754 4.470 0.000 0.000 0.261 50 S C 1.438 176.156 174.600 0.197 0.000 1.271 50 S CA -0.348 57.978 58.200 0.209 0.000 0.985 50 S CB 1.053 64.295 63.200 0.071 0.000 0.968 50 S HN 0.861 nan 8.310 nan 0.000 0.568 51 G N -0.401 108.499 108.800 0.166 0.000 2.848 51 G HA2 0.115 4.075 3.960 0.000 0.000 0.208 51 G HA3 0.115 4.075 3.960 0.000 0.000 0.208 51 G C -0.154 174.789 174.900 0.072 0.000 1.152 51 G CA -0.096 45.069 45.100 0.108 0.000 0.789 51 G HN 0.690 nan 8.290 nan 0.000 0.531 52 D N 0.512 120.954 120.400 0.071 0.000 2.255 52 D HA 0.397 5.037 4.640 0.000 0.000 0.249 52 D C 0.005 176.327 176.300 0.035 0.000 1.078 52 D CA 0.261 54.288 54.000 0.045 0.000 0.896 52 D CB 1.642 42.465 40.800 0.040 0.000 1.194 52 D HN 0.032 nan 8.370 nan 0.000 0.429 53 K N 0.845 121.258 120.400 0.021 0.000 2.259 53 K HA 0.224 4.544 4.320 0.000 0.000 0.252 53 K C -0.789 175.816 176.600 0.008 0.000 0.936 53 K CA -0.811 55.482 56.287 0.010 0.000 0.810 53 K CB 1.888 34.387 32.500 -0.001 0.000 1.143 53 K HN 0.257 nan 8.250 nan 0.000 0.427 54 D N 1.522 121.926 120.400 0.007 0.000 2.417 54 D HA 0.079 4.719 4.640 0.000 0.000 0.250 54 D C 0.859 177.159 176.300 0.001 0.000 1.166 54 D CA 0.105 54.107 54.000 0.004 0.000 0.881 54 D CB 1.170 41.972 40.800 0.004 0.000 1.164 54 D HN 0.578 nan 8.370 nan 0.000 0.467 55 A N 4.455 127.276 122.820 0.001 0.000 2.019 55 A HA -0.132 4.188 4.320 0.000 0.000 0.219 55 A C 1.783 179.366 177.584 -0.002 0.000 1.164 55 A CA 0.959 52.996 52.037 -0.000 0.000 0.644 55 A CB -0.361 18.640 19.000 0.001 0.000 0.805 55 A HN 0.687 nan 8.150 nan 0.000 0.449 56 I N -0.619 119.950 120.570 -0.002 0.000 2.729 56 I HA -0.070 4.100 4.170 0.000 0.000 0.256 56 I C 2.631 178.746 176.117 -0.004 0.000 1.115 56 I CA 2.009 63.308 61.300 -0.003 0.000 1.446 56 I CB -1.657 36.341 38.000 -0.003 0.000 1.176 56 I HN 0.489 nan 8.210 nan 0.000 0.446 57 T N -1.581 112.971 114.554 -0.003 0.000 3.043 57 T HA 0.151 4.501 4.350 0.000 0.000 0.263 57 T C 1.717 176.412 174.700 -0.007 0.000 1.094 57 T CA 0.965 63.063 62.100 -0.004 0.000 1.127 57 T CB 0.033 68.900 68.868 -0.001 0.000 0.905 57 T HN 0.478 nan 8.240 nan 0.000 0.490 58 G N 1.112 109.908 108.800 -0.008 0.000 2.212 58 G HA2 -0.237 3.723 3.960 0.000 0.000 0.266 58 G HA3 -0.237 3.723 3.960 0.000 0.000 0.266 58 G C -0.038 174.849 174.900 -0.021 0.000 0.978 58 G CA 0.213 45.305 45.100 -0.014 0.000 0.632 58 G HN 0.611 nan 8.290 nan 0.000 0.537 59 E N 0.837 121.028 120.200 -0.015 0.000 2.383 59 E HA 0.239 4.589 4.350 0.000 0.000 0.264 59 E C 0.483 177.075 176.600 -0.012 0.000 1.050 59 E CA -0.363 56.026 56.400 -0.019 0.000 0.896 59 E CB 0.308 30.014 29.700 0.010 0.000 0.982 59 E HN 0.449 nan 8.360 nan 0.000 0.424 60 N N 1.102 119.773 118.700 -0.048 0.000 2.513 60 N HA 0.125 4.865 4.740 0.000 0.000 0.268 60 N C -0.274 175.331 175.510 0.158 0.000 1.180 60 N CA -0.005 53.046 53.050 0.002 0.000 0.948 60 N CB 0.481 38.871 38.487 -0.161 0.000 1.083 60 N HN 0.272 nan 8.380 nan 0.000 0.455 61 I N 1.678 122.319 120.570 0.118 0.000 2.474 61 I HA 0.121 4.291 4.170 0.000 0.000 0.287 61 I C -0.053 176.087 176.117 0.039 0.000 1.048 61 I CA -0.662 60.679 61.300 0.068 0.000 1.383 61 I CB 0.848 38.857 38.000 0.015 0.000 1.412 61 I HN 0.110 nan 8.210 nan 0.000 0.531 62 V N 5.845 125.716 119.914 -0.072 0.000 2.509 62 V HA 0.650 4.770 4.120 0.000 0.000 0.284 62 V C 0.400 176.281 176.094 -0.355 0.000 1.047 62 V CA -0.292 61.843 62.300 -0.274 0.000 0.952 62 V CB 1.299 32.934 31.823 -0.313 0.000 0.988 62 V HN 0.881 nan 8.190 nan 0.000 0.469 63 A N 4.471 126.900 122.820 -0.652 0.000 2.430 63 A HA 0.945 5.265 4.320 0.000 0.000 0.300 63 A C -0.599 176.584 177.584 -0.669 0.000 1.124 63 A CA -0.709 50.923 52.037 -0.676 0.000 0.766 63 A CB 1.620 20.117 19.000 -0.839 0.000 1.328 63 A HN 0.908 nan 8.150 nan 0.000 0.424 64 E N 0.225 120.280 120.200 -0.241 0.000 2.331 64 E HA 0.670 5.020 4.350 0.000 0.000 0.275 64 E C -1.396 175.345 176.600 0.235 0.000 0.895 64 E CA -1.030 55.395 56.400 0.041 0.000 0.753 64 E CB 1.970 31.650 29.700 -0.033 0.000 1.216 64 E HN 0.311 nan 8.360 nan 0.000 0.434 65 K N 1.739 122.315 120.400 0.293 0.000 2.463 65 K HA 0.217 4.537 4.320 0.000 0.000 0.255 65 K C -1.236 175.254 176.600 -0.183 0.000 0.942 65 K CA -0.520 55.752 56.287 -0.026 0.000 0.814 65 K CB 1.866 34.037 32.500 -0.547 0.000 1.122 65 K HN 0.607 nan 8.250 nan 0.000 0.425 66 E N 4.692 124.649 120.200 -0.405 0.000 2.344 66 E HA 0.145 4.495 4.350 0.000 0.000 0.270 66 E C -0.556 175.774 176.600 -0.450 0.000 1.021 66 E CA -0.361 55.553 56.400 -0.809 0.000 0.887 66 E CB 0.549 29.762 29.700 -0.811 0.000 0.997 66 E HN 0.533 nan 8.360 nan 0.000 0.429 67 L N 3.636 124.621 121.223 -0.397 0.000 2.418 67 L HA 0.216 4.556 4.340 0.000 0.000 0.265 67 L C 0.308 177.151 176.870 -0.046 0.000 1.143 67 L CA -0.819 53.909 54.840 -0.187 0.000 0.809 67 L CB 0.669 42.625 42.059 -0.170 0.000 1.124 67 L HN 0.537 nan 8.230 nan 0.000 0.456 68 D N 1.909 122.323 120.400 0.024 0.000 2.372 68 D HA 0.298 4.938 4.640 0.000 0.000 0.243 68 D C -0.001 176.370 176.300 0.118 0.000 1.121 68 D CA 0.051 54.076 54.000 0.043 0.000 0.898 68 D CB 1.042 41.854 40.800 0.019 0.000 1.202 68 D HN 0.470 nan 8.370 nan 0.000 0.428 69 R N -1.358 119.166 120.500 0.040 0.000 2.817 69 R HA 0.683 5.024 4.340 0.000 0.000 0.268 69 R C -1.162 175.062 176.300 -0.128 0.000 1.027 69 R CA -0.844 55.212 56.100 -0.073 0.000 0.928 69 R CB 1.422 31.698 30.300 -0.039 0.000 1.228 69 R HN 0.417 nan 8.270 nan 0.000 0.469 70 T N -1.144 113.276 114.554 -0.223 0.000 2.893 70 T HA 0.501 4.851 4.350 0.000 0.000 0.291 70 T C -0.739 173.822 174.700 -0.231 0.000 1.028 70 T CA -0.862 61.132 62.100 -0.175 0.000 0.995 70 T CB 1.569 70.356 68.868 -0.135 0.000 1.051 70 T HN 0.692 nan 8.240 nan 0.000 0.470 71 N N 1.644 120.249 118.700 -0.157 0.000 2.238 71 N HA 0.482 5.222 4.740 0.000 0.000 0.302 71 N C -1.589 173.870 175.510 -0.085 0.000 1.072 71 N CA -0.870 52.093 53.050 -0.144 0.000 0.792 71 N CB 1.679 40.091 38.487 -0.125 0.000 1.425 71 N HN 0.698 nan 8.380 nan 0.000 0.478 72 N N 2.961 121.625 118.700 -0.059 0.000 2.540 72 N HA 0.269 5.009 4.740 0.000 0.000 0.275 72 N C -1.654 173.878 175.510 0.037 0.000 1.053 72 N CA -0.453 52.590 53.050 -0.011 0.000 0.876 72 N CB 0.588 39.068 38.487 -0.011 0.000 1.284 72 N HN 0.412 nan 8.380 nan 0.000 0.518 73 I N 2.170 122.775 120.570 0.059 0.000 2.306 73 I HA 0.213 4.384 4.170 0.000 0.000 0.288 73 I C 0.055 176.277 176.117 0.175 0.000 1.036 73 I CA -0.544 60.840 61.300 0.140 0.000 1.221 73 I CB 0.828 38.885 38.000 0.096 0.000 1.385 73 I HN 0.488 nan 8.210 nan 0.000 0.472 74 D N 4.366 124.896 120.400 0.216 0.000 2.479 74 D HA 0.111 4.752 4.640 0.000 0.000 0.218 74 D C 1.077 177.448 176.300 0.119 0.000 1.131 74 D CA 0.112 54.207 54.000 0.158 0.000 0.916 74 D CB 1.125 42.022 40.800 0.161 0.000 1.022 74 D HN 0.461 nan 8.370 nan 0.000 0.515 75 S N 3.287 119.061 115.700 0.123 0.000 2.356 75 S HA -0.226 4.244 4.470 0.000 0.000 0.223 75 S C 1.637 176.146 174.600 -0.152 0.000 1.032 75 S CA 1.566 59.814 58.200 0.080 0.000 1.005 75 S CB -0.050 63.231 63.200 0.135 0.000 0.867 75 S HN 0.523 nan 8.310 nan 0.000 0.449 76 E N 0.790 120.889 120.200 -0.168 0.000 2.070 76 E HA -0.204 4.146 4.350 0.000 0.000 0.197 76 E C 1.351 177.671 176.600 -0.466 0.000 1.004 76 E CA 2.108 58.312 56.400 -0.327 0.000 0.805 76 E CB -0.521 28.930 29.700 -0.414 0.000 0.744 76 E HN 0.834 nan 8.360 nan 0.000 0.451 77 H N -1.713 117.264 119.070 -0.157 0.000 2.551 77 H HA 0.366 4.922 4.556 0.000 0.000 0.271 77 H C 0.768 175.907 175.328 -0.315 0.000 0.984 77 H CA 0.335 56.277 56.048 -0.176 0.000 1.164 77 H CB 0.714 30.418 29.762 -0.097 0.000 1.437 77 H HN 0.292 nan 8.280 nan 0.000 0.550 78 G N 1.262 109.742 108.800 -0.533 0.000 2.338 78 G HA2 -0.252 3.709 3.960 0.000 0.000 0.296 78 G HA3 -0.252 3.709 3.960 0.000 0.000 0.296 78 G C -0.445 174.151 174.900 -0.506 0.000 1.040 78 G CA 0.455 44.809 45.100 -1.243 0.000 1.004 78 G HN 0.254 nan 8.290 nan 0.000 0.509 79 V N -0.145 119.728 119.914 -0.070 0.000 2.444 79 V HA 0.808 4.928 4.120 0.000 0.000 0.294 79 V C 0.389 176.726 176.094 0.406 0.000 1.022 79 V CA -0.345 62.090 62.300 0.224 0.000 0.850 79 V CB 1.804 33.703 31.823 0.126 0.000 0.992 79 V HN 1.281 nan 8.190 nan 0.000 0.426 80 A N 3.452 126.539 122.820 0.446 0.000 2.285 80 A HA 0.786 5.106 4.320 0.000 0.000 0.310 80 A C -0.003 177.668 177.584 0.145 0.000 1.266 80 A CA -0.395 51.807 52.037 0.274 0.000 0.832 80 A CB 0.877 19.976 19.000 0.165 0.000 1.163 80 A HN 0.682 nan 8.150 nan 0.000 0.499 81 T N 1.767 116.361 114.554 0.066 0.000 2.824 81 T HA 0.724 5.074 4.350 0.000 0.000 0.280 81 T C -0.075 174.560 174.700 -0.108 0.000 0.995 81 T CA 0.043 62.145 62.100 0.002 0.000 1.009 81 T CB 1.572 70.443 68.868 0.006 0.000 0.955 81 T HN 1.205 nan 8.240 nan 0.000 0.452 82 A N 2.306 125.007 122.820 -0.199 0.000 2.449 82 A HA 0.775 5.095 4.320 0.000 0.000 0.302 82 A C -1.089 176.150 177.584 -0.574 0.000 1.048 82 A CA -0.658 51.098 52.037 -0.468 0.000 0.708 82 A CB 1.473 20.078 19.000 -0.659 0.000 1.274 82 A HN 0.645 nan 8.150 nan 0.000 0.410 83 V N 2.449 121.985 119.914 -0.630 0.000 2.378 83 V HA 0.506 4.626 4.120 0.000 0.000 0.288 83 V C -1.139 174.586 176.094 -0.614 0.000 1.016 83 V CA -0.228 61.801 62.300 -0.452 0.000 0.840 83 V CB 0.653 32.348 31.823 -0.214 0.000 0.994 83 V HN 0.684 nan 8.190 nan 0.000 0.431 84 F N 2.565 122.484 119.950 -0.052 0.000 2.422 84 F HA 0.727 5.254 4.527 0.001 0.000 0.333 84 F C 0.789 176.567 175.800 -0.035 0.000 1.095 84 F CA -0.556 57.408 58.000 -0.060 0.000 1.038 84 F CB 2.073 41.030 39.000 -0.072 0.000 1.156 84 F HN 0.523 nan 8.300 nan 0.000 0.483 85 T N -0.137 114.505 114.554 0.146 0.000 2.908 85 T HA 0.727 5.077 4.350 0.000 0.000 0.290 85 T C -0.541 174.211 174.700 0.087 0.000 1.034 85 T CA -0.821 61.329 62.100 0.083 0.000 1.010 85 T CB 1.424 70.314 68.868 0.037 0.000 1.068 85 T HN 0.382 nan 8.240 nan 0.000 0.481 86 I N 3.171 123.788 120.570 0.078 0.000 2.396 86 I HA 0.302 4.472 4.170 0.000 0.000 0.289 86 I C -2.036 174.155 176.117 0.123 0.000 1.056 86 I CA -2.144 59.221 61.300 0.109 0.000 1.365 86 I CB 0.708 38.769 38.000 0.102 0.000 1.407 86 I HN 0.464 nan 8.210 nan 0.000 0.509 87 P HA 0.137 nan 4.420 nan 0.000 0.272 87 P C -0.409 177.023 177.300 0.220 0.000 1.240 87 P CA -0.446 62.726 63.100 0.120 0.000 0.791 87 P CB 0.517 32.230 31.700 0.021 0.000 0.978 88 A N 1.436 124.337 122.820 0.136 0.000 2.507 88 A HA 0.422 4.742 4.320 0.000 0.000 0.235 88 A C 0.599 178.293 177.584 0.183 0.000 1.070 88 A CA 0.143 52.249 52.037 0.114 0.000 0.768 88 A CB -0.687 18.353 19.000 0.067 0.000 1.011 88 A HN 0.640 nan 8.150 nan 0.000 0.502 89 A N 0.523 123.396 122.820 0.089 0.000 2.483 89 A HA 0.548 4.868 4.320 0.000 0.000 0.238 89 A C 0.737 178.395 177.584 0.124 0.000 1.070 89 A CA 0.607 52.683 52.037 0.065 0.000 0.770 89 A CB -0.192 18.778 19.000 -0.051 0.000 1.008 89 A HN 2.464 nan 8.150 nan 0.000 0.497 90 G N -0.306 108.596 108.800 0.169 0.000 2.503 90 G HA2 0.633 4.594 3.960 0.000 0.000 0.305 90 G HA3 0.633 4.594 3.960 0.000 0.000 0.305 90 G C 0.287 175.293 174.900 0.176 0.000 1.575 90 G CA 0.552 45.737 45.100 0.143 0.000 0.890 90 G HN 2.402 nan 8.290 nan 0.000 0.612 91 G N 1.765 110.642 108.800 0.129 0.000 2.622 91 G HA2 -0.316 3.645 3.960 0.000 0.000 0.307 91 G HA3 -0.316 3.645 3.960 0.000 0.000 0.307 91 G C 1.294 176.298 174.900 0.173 0.000 1.226 91 G CA 0.882 46.064 45.100 0.137 0.000 0.997 91 G HN 1.046 nan 8.290 nan 0.000 0.551 92 K N -0.135 120.409 120.400 0.240 0.000 2.365 92 K HA 0.041 4.361 4.320 0.000 0.000 0.199 92 K C 1.237 178.102 176.600 0.441 0.000 1.045 92 K CA 0.617 57.101 56.287 0.328 0.000 0.962 92 K CB 0.120 32.828 32.500 0.347 0.000 0.759 92 K HN 0.293 nan 8.250 nan 0.000 0.469 93 F N 3.799 123.879 119.950 0.216 0.000 2.626 93 F HA 0.019 4.547 4.527 0.001 0.000 0.353 93 F C 0.623 176.412 175.800 -0.019 0.000 1.230 93 F CA -0.666 57.360 58.000 0.043 0.000 1.298 93 F CB -0.473 38.574 39.000 0.078 0.000 1.670 93 F HN -0.089 nan 8.300 nan 0.000 0.633 94 T N -0.239 114.202 114.554 -0.187 0.000 2.726 94 T HA 0.096 4.446 4.350 0.000 0.000 0.294 94 T C 1.350 175.840 174.700 -0.351 0.000 1.013 94 T CA -0.609 61.380 62.100 -0.185 0.000 0.996 94 T CB 0.861 69.674 68.868 -0.092 0.000 1.016 94 T HN 0.366 nan 8.240 nan 0.000 0.529 95 E N 0.640 120.706 120.200 -0.222 0.000 2.085 95 E HA -0.144 4.206 4.350 0.000 0.000 0.194 95 E C 2.466 178.924 176.600 -0.236 0.000 0.994 95 E CA 1.690 57.960 56.400 -0.217 0.000 0.801 95 E CB -1.033 28.594 29.700 -0.121 0.000 0.743 95 E HN 0.815 nan 8.360 nan 0.000 0.453 96 A N 0.993 123.702 122.820 -0.184 0.000 1.902 96 A HA -0.220 4.101 4.320 0.000 0.000 0.217 96 A C 2.151 179.604 177.584 -0.219 0.000 1.181 96 A CA 1.921 53.867 52.037 -0.152 0.000 0.623 96 A CB -0.423 18.524 19.000 -0.089 0.000 0.818 96 A HN 0.166 nan 8.150 nan 0.000 0.443 97 E N 0.074 120.074 120.200 -0.332 0.000 2.150 97 E HA -0.115 4.236 4.350 0.000 0.000 0.193 97 E C 2.124 178.334 176.600 -0.649 0.000 0.985 97 E CA 1.122 57.245 56.400 -0.461 0.000 0.814 97 E CB -0.236 29.079 29.700 -0.642 0.000 0.752 97 E HN 0.599 nan 8.360 nan 0.000 0.466 98 R N -0.250 119.765 120.500 -0.807 0.000 2.105 98 R HA -0.084 4.256 4.340 0.000 0.000 0.239 98 R C 2.207 178.302 176.300 -0.342 0.000 1.135 98 R CA 1.249 56.953 56.100 -0.661 0.000 0.967 98 R CB -0.400 29.602 30.300 -0.498 0.000 0.861 98 R HN 0.173 nan 8.270 nan 0.000 0.442 99 A N 0.956 123.619 122.820 -0.261 0.000 2.168 99 A HA -0.096 4.224 4.320 0.000 0.000 0.215 99 A C 1.564 179.073 177.584 -0.126 0.000 1.152 99 A CA 1.007 52.953 52.037 -0.153 0.000 0.716 99 A CB -0.032 18.901 19.000 -0.113 0.000 0.794 99 A HN 0.193 nan 8.150 nan 0.000 0.465 100 K N -0.429 119.868 120.400 -0.173 0.000 2.367 100 K HA 0.184 4.505 4.320 0.000 0.000 0.194 100 K C -0.223 176.314 176.600 -0.104 0.000 1.027 100 K CA -0.146 56.096 56.287 -0.075 0.000 1.075 100 K CB 0.468 32.979 32.500 0.018 0.000 0.845 100 K HN 0.252 nan 8.250 nan 0.000 0.529 101 V N 1.908 121.623 119.914 -0.331 0.000 2.493 101 V HA -0.019 4.101 4.120 0.000 0.000 0.292 101 V C 0.197 176.281 176.094 -0.016 0.000 1.016 101 V CA 0.197 62.324 62.300 -0.288 0.000 1.097 101 V CB 0.871 32.541 31.823 -0.255 0.000 0.947 101 V HN 0.092 nan 8.190 nan 0.000 0.479 102 S N 3.863 119.625 115.700 0.103 0.000 2.547 102 S HA 0.464 4.934 4.470 0.000 0.000 0.281 102 S C 0.222 174.915 174.600 0.156 0.000 1.118 102 S CA -0.723 57.548 58.200 0.117 0.000 0.947 102 S CB 1.612 64.885 63.200 0.121 0.000 1.053 102 S HN 0.588 nan 8.310 nan 0.000 0.482 103 L N 4.944 126.259 121.223 0.154 0.000 2.191 103 L HA 0.049 4.389 4.340 0.000 0.000 0.212 103 L C 2.233 179.246 176.870 0.238 0.000 1.103 103 L CA 2.484 57.447 54.840 0.205 0.000 0.769 103 L CB -0.620 41.551 42.059 0.187 0.000 0.908 103 L HN 0.848 nan 8.230 nan 0.000 0.438 104 S N -1.918 113.888 115.700 0.178 0.000 2.603 104 S HA 0.046 4.516 4.470 0.000 0.000 0.220 104 S C 0.859 175.558 174.600 0.164 0.000 0.967 104 S CA 0.346 58.640 58.200 0.156 0.000 0.920 104 S CB -0.458 62.808 63.200 0.110 0.000 0.773 104 S HN 0.539 nan 8.310 nan 0.000 0.529 105 N N 0.053 118.870 118.700 0.195 0.000 2.732 105 N HA 0.407 5.147 4.740 0.000 0.000 0.235 105 N C -1.761 173.879 175.510 0.218 0.000 1.466 105 N CA -0.283 52.879 53.050 0.188 0.000 0.751 105 N CB 0.722 39.299 38.487 0.150 0.000 1.317 105 N HN 0.235 nan 8.380 nan 0.000 0.525 106 L N 1.223 122.609 121.223 0.272 0.000 2.365 106 L HA 0.644 4.984 4.340 0.000 0.000 0.273 106 L C -0.902 176.099 176.870 0.218 0.000 1.000 106 L CA -0.908 54.060 54.840 0.214 0.000 0.819 106 L CB 2.027 44.188 42.059 0.170 0.000 1.284 106 L HN 0.034 nan 8.230 nan 0.000 0.418 107 V N 5.493 125.483 119.914 0.126 0.000 2.385 107 V HA 0.392 4.512 4.120 0.000 0.000 0.269 107 V C -0.103 176.025 176.094 0.056 0.000 1.043 107 V CA -0.477 61.908 62.300 0.141 0.000 0.906 107 V CB 1.164 33.062 31.823 0.125 0.000 0.995 107 V HN 0.499 nan 8.190 nan 0.000 0.467 108 V N 6.512 126.459 119.914 0.054 0.000 2.581 108 V HA 0.592 4.712 4.120 0.000 0.000 0.303 108 V C -0.576 175.617 176.094 0.164 0.000 1.041 108 V CA -0.663 61.550 62.300 -0.145 0.000 0.907 108 V CB 1.691 33.069 31.823 -0.742 0.000 0.994 108 V HN 0.859 nan 8.190 nan 0.000 0.442 109 Y N 3.627 123.868 120.300 -0.099 0.000 2.570 109 Y HA 0.908 5.458 4.550 -0.000 0.000 0.345 109 Y C -0.668 174.938 175.900 -0.490 0.000 1.014 109 Y CA -1.470 56.499 58.100 -0.219 0.000 1.063 109 Y CB 1.827 40.235 38.460 -0.087 0.000 1.272 109 Y HN 0.488 nan 8.280 nan 0.000 0.477 110 V N 0.235 119.809 119.914 -0.566 0.000 2.962 110 V HA 0.665 4.785 4.120 0.000 0.000 0.313 110 V C -1.361 174.584 176.094 -0.249 0.000 1.099 110 V CA -1.024 60.919 62.300 -0.596 0.000 0.971 110 V CB 1.955 33.211 31.823 -0.945 0.000 1.028 110 V HN 0.860 nan 8.190 nan 0.000 0.430 111 N N 1.731 120.312 118.700 -0.199 0.000 2.430 111 N HA 0.783 5.523 4.740 0.000 0.000 0.292 111 N C -0.310 175.077 175.510 -0.205 0.000 1.051 111 N CA -0.260 52.712 53.050 -0.130 0.000 0.917 111 N CB 1.910 40.360 38.487 -0.062 0.000 1.164 111 N HN 1.059 nan 8.380 nan 0.000 0.484 112 V N -1.397 118.419 119.914 -0.163 0.000 3.113 112 V HA 0.648 4.768 4.120 0.000 0.000 0.316 112 V C 0.466 176.500 176.094 -0.100 0.000 1.125 112 V CA -0.956 61.241 62.300 -0.171 0.000 1.026 112 V CB 1.342 33.075 31.823 -0.151 0.000 1.080 112 V HN 0.540 nan 8.190 nan 0.000 0.444 113 S N 1.093 116.747 115.700 -0.077 0.000 2.554 113 S HA 0.113 4.583 4.470 0.000 0.000 0.290 113 S C 0.516 175.103 174.600 -0.022 0.000 1.309 113 S CA 0.162 58.343 58.200 -0.033 0.000 1.047 113 S CB -0.076 63.123 63.200 -0.002 0.000 0.828 113 S HN 0.995 nan 8.310 nan 0.000 0.509 114 T N 2.807 117.353 114.554 -0.014 0.000 2.905 114 T HA 0.291 4.641 4.350 0.000 0.000 0.299 114 T C 1.294 175.994 174.700 -0.001 0.000 1.024 114 T CA 0.706 62.800 62.100 -0.009 0.000 1.151 114 T CB -0.015 68.849 68.868 -0.006 0.000 0.987 114 T HN 1.210 nan 8.240 nan 0.000 0.535 115 A N 1.179 123.999 122.820 -0.001 0.000 3.153 115 A HA -0.051 4.270 4.320 0.000 0.000 0.265 115 A C 0.890 178.483 177.584 0.014 0.000 1.212 115 A CA 0.789 52.830 52.037 0.006 0.000 1.018 115 A CB -2.110 16.895 19.000 0.009 0.000 1.130 115 A HN 1.593 nan 8.150 nan 0.000 0.873 116 A N -0.368 122.458 122.820 0.010 0.000 2.322 116 A HA 0.700 5.020 4.320 0.000 0.000 0.269 116 A C 0.583 178.182 177.584 0.025 0.000 1.094 116 A CA -0.114 51.936 52.037 0.022 0.000 0.807 116 A CB 0.366 19.376 19.000 0.017 0.000 1.047 116 A HN 0.610 nan 8.150 nan 0.000 0.487 117 R N 0.526 121.054 120.500 0.047 0.000 2.534 117 R HA 0.518 4.858 4.340 0.000 0.000 0.301 117 R C -1.466 174.891 176.300 0.095 0.000 0.961 117 R CA -0.625 55.511 56.100 0.061 0.000 0.871 117 R CB 2.077 32.413 30.300 0.060 0.000 1.170 117 R HN 0.496 nan 8.270 nan 0.000 0.446 118 V N 2.745 122.731 119.914 0.120 0.000 2.483 118 V HA 0.495 4.615 4.120 0.000 0.000 0.295 118 V C -0.731 175.512 176.094 0.248 0.000 1.035 118 V CA -0.003 62.417 62.300 0.200 0.000 0.896 118 V CB 2.049 33.993 31.823 0.202 0.000 0.986 118 V HN 0.755 nan 8.190 nan 0.000 0.447 119 T N 8.811 123.532 114.554 0.278 0.000 2.841 119 T HA 0.505 4.856 4.350 0.000 0.000 0.285 119 T C -2.844 172.018 174.700 0.269 0.000 0.991 119 T CA -1.034 61.202 62.100 0.225 0.000 0.966 119 T CB 1.810 70.762 68.868 0.140 0.000 0.962 119 T HN 0.566 nan 8.240 nan 0.000 0.438 120 P HA 0.305 nan 4.420 nan 0.000 0.271 120 P C -0.737 176.473 177.300 -0.149 0.000 1.216 120 P CA -0.382 62.678 63.100 -0.068 0.000 0.776 120 P CB 0.540 32.190 31.700 -0.083 0.000 0.881 121 L N 0.560 121.610 121.223 -0.289 0.000 2.334 121 L HA 0.471 4.812 4.340 0.000 0.000 0.272 121 L C 1.552 178.312 176.870 -0.183 0.000 1.020 121 L CA 0.030 54.770 54.840 -0.166 0.000 0.812 121 L CB 0.386 42.377 42.059 -0.114 0.000 1.264 121 L HN 0.606 nan 8.230 nan 0.000 0.439 122 D N 1.740 122.072 120.400 -0.113 0.000 3.584 122 D HA -0.275 4.365 4.640 0.000 0.000 0.153 122 D C 1.188 177.409 176.300 -0.131 0.000 0.949 122 D CA 1.407 55.347 54.000 -0.099 0.000 1.011 122 D CB -1.294 39.458 40.800 -0.080 0.000 0.476 122 D HN 1.040 nan 8.370 nan 0.000 0.460 123 G N -0.534 108.188 108.800 -0.130 0.000 3.332 123 G HA2 0.423 4.383 3.960 0.000 0.000 0.242 123 G HA3 0.423 4.383 3.960 0.000 0.000 0.242 123 G C 0.369 175.094 174.900 -0.291 0.000 1.276 123 G CA 1.412 46.415 45.100 -0.161 0.000 0.988 123 G HN 0.898 nan 8.290 nan 0.000 0.517 124 S N 1.976 117.456 115.700 -0.367 0.000 2.548 124 S HA 0.367 4.838 4.470 0.000 0.000 0.277 124 S C -1.867 172.417 174.600 -0.528 0.000 1.315 124 S CA -0.781 57.052 58.200 -0.612 0.000 1.050 124 S CB 1.646 64.378 63.200 -0.780 0.000 0.918 124 S HN 0.247 nan 8.310 nan 0.000 0.497 125 P HA 0.218 nan 4.420 nan 0.000 0.274 125 P C -0.630 176.554 177.300 -0.194 0.000 1.237 125 P CA -0.521 62.346 63.100 -0.387 0.000 0.793 125 P CB 0.597 32.009 31.700 -0.480 0.000 0.977 126 K N 0.862 121.200 120.400 -0.103 0.000 2.258 126 K HA 0.274 4.594 4.320 0.000 0.000 0.264 126 K C 0.119 176.709 176.600 -0.017 0.000 1.007 126 K CA -0.210 56.043 56.287 -0.058 0.000 0.941 126 K CB 0.064 32.570 32.500 0.011 0.000 0.966 126 K HN 0.277 nan 8.250 nan 0.000 0.480 127 F N 0.078 120.143 119.950 0.192 0.000 2.410 127 F HA 0.210 4.737 4.527 -0.000 0.000 0.334 127 F C 1.656 177.523 175.800 0.112 0.000 1.134 127 F CA 0.503 58.597 58.000 0.156 0.000 1.227 127 F CB 0.706 39.744 39.000 0.064 0.000 1.194 127 F HN 0.821 nan 8.300 nan 0.000 0.571 128 G N 0.666 109.652 108.800 0.309 0.000 2.148 128 G HA2 -0.168 3.793 3.960 0.000 0.000 0.254 128 G HA3 -0.168 3.793 3.960 0.000 0.000 0.254 128 G C -0.703 174.251 174.900 0.089 0.000 0.981 128 G CA 0.103 45.290 45.100 0.145 0.000 0.670 128 G HN 0.637 nan 8.290 nan 0.000 0.528 129 V N 0.506 120.499 119.914 0.131 0.000 2.709 129 V HA 0.553 4.673 4.120 0.000 0.000 0.308 129 V C -2.223 173.950 176.094 0.131 0.000 1.062 129 V CA -1.936 60.418 62.300 0.089 0.000 0.901 129 V CB 2.399 34.262 31.823 0.067 0.000 1.003 129 V HN 0.056 nan 8.190 nan 0.000 0.425 130 P HA 0.433 nan 4.420 nan 0.000 0.264 130 P C -0.602 176.783 177.300 0.142 0.000 1.193 130 P CA 0.415 63.590 63.100 0.125 0.000 0.763 130 P CB 0.668 32.409 31.700 0.068 0.000 0.810 131 A N 2.388 125.342 122.820 0.224 0.000 2.599 131 A HA 0.466 4.786 4.320 0.000 0.000 0.290 131 A C -1.242 176.442 177.584 0.167 0.000 1.101 131 A CA -0.558 51.558 52.037 0.133 0.000 0.674 131 A CB 0.960 19.987 19.000 0.045 0.000 1.277 131 A HN 0.384 nan 8.150 nan 0.000 0.419 132 D N 0.169 120.573 120.400 0.007 0.000 2.338 132 D HA 0.242 4.882 4.640 0.000 0.000 0.255 132 D C -0.605 175.696 176.300 0.001 0.000 1.237 132 D CA 0.348 54.380 54.000 0.053 0.000 0.883 132 D CB 0.216 41.030 40.800 0.023 0.000 1.087 132 D HN 0.433 nan 8.370 nan 0.000 0.485 133 W N 2.362 123.782 121.300 0.201 0.000 2.926 133 W HA 0.075 4.735 4.660 -0.001 0.000 0.419 133 W C 2.031 178.639 176.519 0.148 0.000 0.993 133 W CA -0.175 57.314 57.345 0.239 0.000 2.025 133 W CB 0.289 29.882 29.460 0.221 0.000 1.152 133 W HN 0.414 nan 8.180 nan 0.000 0.659 134 T N -1.946 112.745 114.554 0.228 0.000 2.915 134 T HA 0.022 4.373 4.350 0.000 0.000 0.269 134 T C 1.031 175.776 174.700 0.075 0.000 1.071 134 T CA 0.763 62.950 62.100 0.144 0.000 1.132 134 T CB 0.116 69.043 68.868 0.098 0.000 0.878 134 T HN -0.021 nan 8.240 nan 0.000 0.479 135 R N 1.595 122.082 120.500 -0.021 0.000 2.828 135 R HA 0.477 4.817 4.340 0.000 0.000 0.264 135 R C -0.095 175.962 176.300 -0.405 0.000 1.022 135 R CA -0.896 55.105 56.100 -0.166 0.000 1.021 135 R CB 1.300 31.495 30.300 -0.175 0.000 1.163 135 R HN 0.591 nan 8.270 nan 0.000 0.494 136 E N 1.797 121.823 120.200 -0.290 0.000 2.373 136 E HA 0.131 4.482 4.350 0.000 0.000 0.263 136 E C -0.727 175.582 176.600 -0.484 0.000 1.073 136 E CA -0.219 56.066 56.400 -0.192 0.000 0.894 136 E CB 0.817 30.517 29.700 0.000 0.000 1.008 136 E HN 0.438 nan 8.360 nan 0.000 0.420 137 H N 0.803 119.979 119.070 0.177 0.000 2.851 137 H HA 0.358 4.914 4.556 0.000 0.000 0.372 137 H C -0.733 174.652 175.328 0.095 0.000 1.158 137 H CA -0.927 55.128 56.048 0.011 0.000 1.159 137 H CB 1.682 31.322 29.762 -0.204 0.000 1.757 137 H HN 0.433 nan 8.280 nan 0.000 0.546 138 K N 1.894 122.268 120.400 -0.043 0.000 2.123 138 K HA 0.497 4.817 4.320 0.000 0.000 0.259 138 K C -1.063 175.283 176.600 -0.423 0.000 0.960 138 K CA -0.544 55.727 56.287 -0.027 0.000 0.872 138 K CB 1.436 33.941 32.500 0.007 0.000 1.079 138 K HN 0.390 nan 8.250 nan 0.000 0.440 139 Y N -0.759 119.689 120.300 0.247 0.000 2.562 139 Y HA 0.214 4.764 4.550 -0.000 0.000 0.345 139 Y C -0.126 175.930 175.900 0.259 0.000 1.045 139 Y CA -0.872 57.377 58.100 0.249 0.000 1.028 139 Y CB 2.438 41.115 38.460 0.361 0.000 1.297 139 Y HN 0.429 nan 8.280 nan 0.000 0.463 140 S N 1.796 117.696 115.700 0.333 0.000 2.433 140 S HA 0.743 5.214 4.470 0.000 0.000 0.310 140 S C -0.800 173.972 174.600 0.285 0.000 1.097 140 S CA -0.421 57.942 58.200 0.270 0.000 1.103 140 S CB 0.094 63.393 63.200 0.166 0.000 0.992 140 S HN 0.447 nan 8.310 nan 0.000 0.469 144 A N 0.335 123.176 122.820 0.034 0.000 1.948 144 A HA -0.122 4.198 4.320 0.000 0.000 0.220 144 A C 1.351 178.951 177.584 0.027 0.000 1.177 144 A CA 2.670 54.723 52.037 0.027 0.000 0.636 144 A CB -0.692 18.320 19.000 0.021 0.000 0.815 144 A HN 1.305 nan 8.150 nan 0.000 0.449 145 D N -2.422 117.996 120.400 0.029 0.000 2.340 145 D HA 0.278 4.919 4.640 0.000 0.000 0.220 145 D C 1.121 177.439 176.300 0.029 0.000 1.039 145 D CA 0.996 55.011 54.000 0.026 0.000 0.866 145 D CB -0.512 40.302 40.800 0.024 0.000 0.913 145 D HN 0.885 nan 8.370 nan 0.000 0.523 146 G N -0.438 108.383 108.800 0.035 0.000 2.176 146 G HA2 -0.241 3.719 3.960 0.000 0.000 0.232 146 G HA3 -0.241 3.719 3.960 0.000 0.000 0.232 146 G C 0.286 175.212 174.900 0.044 0.000 0.986 146 G CA 0.158 45.281 45.100 0.038 0.000 0.643 146 G HN 0.422 nan 8.290 nan 0.000 0.522 147 T N 1.876 116.459 114.554 0.048 0.000 2.834 147 T HA 0.439 4.789 4.350 0.000 0.000 0.298 147 T C 0.441 175.185 174.700 0.073 0.000 0.966 147 T CA 0.415 62.547 62.100 0.054 0.000 1.141 147 T CB 1.164 70.063 68.868 0.051 0.000 0.905 147 T HN 0.368 nan 8.240 nan 0.000 0.535 148 K N 2.754 123.198 120.400 0.073 0.000 2.138 148 K HA 0.523 4.843 4.320 0.000 0.000 0.263 148 K C -0.116 176.546 176.600 0.103 0.000 0.965 148 K CA -0.775 55.570 56.287 0.096 0.000 0.868 148 K CB 1.497 34.047 32.500 0.082 0.000 1.083 148 K HN 0.406 nan 8.250 nan 0.000 0.443 149 K N 3.363 123.858 120.400 0.158 0.000 2.507 149 K HA 0.328 4.649 4.320 0.000 0.000 0.251 149 K C -1.212 175.507 176.600 0.199 0.000 0.943 149 K CA -0.621 55.751 56.287 0.141 0.000 0.794 149 K CB 1.044 33.655 32.500 0.185 0.000 1.188 149 K HN 0.443 nan 8.250 nan 0.000 0.428 150 I N 3.884 124.493 120.570 0.065 0.000 2.416 150 I HA 0.236 4.406 4.170 0.000 0.000 0.288 150 I C -0.743 175.371 176.117 -0.005 0.000 1.051 150 I CA -0.010 61.351 61.300 0.102 0.000 1.375 150 I CB 0.464 38.494 38.000 0.049 0.000 1.407 150 I HN 0.462 nan 8.210 nan 0.000 0.516 151 W N 4.075 125.479 121.300 0.172 0.000 2.736 151 W HA 0.528 5.189 4.660 0.000 0.000 0.335 151 W C -0.411 176.260 176.519 0.254 0.000 1.059 151 W CA -0.459 57.007 57.345 0.203 0.000 1.226 151 W CB 2.067 31.664 29.460 0.228 0.000 1.416 151 W HN 0.211 nan 8.180 nan 0.000 0.505 152 T N 2.589 117.409 114.554 0.444 0.000 2.779 152 T HA 0.503 4.854 4.350 0.000 0.000 0.280 152 T C -0.807 174.170 174.700 0.462 0.000 0.987 152 T CA -0.558 61.769 62.100 0.378 0.000 0.966 152 T CB 0.946 69.938 68.868 0.206 0.000 0.933 152 T HN 0.088 nan 8.240 nan 0.000 0.442 153 V N 4.059 124.302 119.914 0.548 0.000 2.384 153 V HA 0.596 4.716 4.120 0.000 0.000 0.287 153 V C -0.085 176.298 176.094 0.481 0.000 1.020 153 V CA -0.805 61.809 62.300 0.524 0.000 0.850 153 V CB 1.474 33.690 31.823 0.655 0.000 0.987 153 V HN 0.650 nan 8.190 nan 0.000 0.436 154 K N 4.320 124.902 120.400 0.303 0.000 2.413 154 K HA 0.742 5.062 4.320 0.000 0.000 0.257 154 K C -1.599 175.102 176.600 0.169 0.000 0.946 154 K CA -0.389 56.037 56.287 0.231 0.000 0.823 154 K CB 1.887 34.469 32.500 0.137 0.000 1.109 154 K HN 0.402 nan 8.250 nan 0.000 0.427 155 V N 3.723 123.772 119.914 0.226 0.000 2.656 155 V HA 0.629 4.749 4.120 0.000 0.000 0.307 155 V C -0.724 175.474 176.094 0.173 0.000 1.051 155 V CA -0.513 61.887 62.300 0.167 0.000 0.893 155 V CB 2.172 34.127 31.823 0.220 0.000 0.999 155 V HN 1.023 nan 8.190 nan 0.000 0.426 156 T N 2.439 117.047 114.554 0.090 0.000 2.916 156 T HA 0.822 5.172 4.350 0.000 0.000 0.292 156 T C -1.228 173.547 174.700 0.124 0.000 1.055 156 T CA -0.770 61.388 62.100 0.095 0.000 1.009 156 T CB 1.982 70.871 68.868 0.035 0.000 1.118 156 T HN 0.480 nan 8.240 nan 0.000 0.497 157 L N 1.955 123.255 121.223 0.128 0.000 2.376 157 L HA 0.619 4.959 4.340 0.000 0.000 0.275 157 L C -1.373 175.543 176.870 0.077 0.000 0.987 157 L CA -0.581 54.340 54.840 0.136 0.000 0.828 157 L CB 1.628 43.777 42.059 0.150 0.000 1.249 157 L HN 0.663 nan 8.230 nan 0.000 0.409 158 N N 4.786 123.522 118.700 0.059 0.000 2.462 158 N HA 0.353 5.094 4.740 0.000 0.000 0.242 158 N C -0.608 174.922 175.510 0.034 0.000 1.010 158 N CA -0.299 52.771 53.050 0.033 0.000 0.939 158 N CB 1.235 39.731 38.487 0.014 0.000 1.127 158 N HN 0.588 nan 8.380 nan 0.000 0.509 159 K N 0.000 120.416 120.400 0.026 0.000 2.780 159 K HA 0.000 4.320 4.320 0.000 0.000 0.191 159 K CA 0.000 56.296 56.287 0.016 0.000 0.838 159 K CB 0.000 32.507 32.500 0.011 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543