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 3l31_1_A DATA FIRST_RESID 66 DATA SEQUENCE VKLKVEDLEM DKIAPLAPEV SLKMAWNIMR DKNLKSIPVA DGNNHLLGML DATA SEQUENCE STSNITATYM DIWDSNILAK SATSLDNILD TLSAEAQNIN EERKVFPGKV DATA SEQUENCE VVAAMQAESL KEFISEGDIA IAGDRAEIQA ELIELKVSLL IVTGGHTPSK DATA SEQUENCE EIIELAKKNN ITVITTPHDS FTASRLIVQS LPVDYVMTKD NLVAVSTDDL DATA SEQUENCE VEDVKVTMSE TRYSNYPVID ENNKVVGSIA RFHL 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 66 V HA 0.000 nan 4.120 nan 0.000 0.244 66 V C 0.000 176.090 176.094 -0.006 0.000 1.182 66 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 66 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 67 K N 4.127 124.523 120.400 -0.007 0.000 2.542 67 K HA 0.463 4.784 4.320 0.002 0.000 0.276 67 K C -0.331 176.265 176.600 -0.008 0.000 0.963 67 K CA 0.226 56.508 56.287 -0.008 0.000 0.975 67 K CB 0.378 32.873 32.500 -0.008 0.000 0.901 67 K HN 0.611 nan 8.250 nan 0.000 0.506 68 L N 2.504 123.721 121.223 -0.009 0.000 2.349 68 L HA 0.188 4.529 4.340 0.002 0.000 0.275 68 L C 0.425 177.289 176.870 -0.010 0.000 1.115 68 L CA -0.205 54.630 54.840 -0.009 0.000 0.820 68 L CB 0.675 42.728 42.059 -0.011 0.000 1.135 68 L HN 0.519 nan 8.230 nan 0.000 0.445 69 K N 1.274 121.669 120.400 -0.009 0.000 2.168 69 K HA 0.300 4.621 4.320 0.002 0.000 0.239 69 K C 0.846 177.441 176.600 -0.009 0.000 0.999 69 K CA -0.880 55.402 56.287 -0.008 0.000 0.900 69 K CB 1.901 34.397 32.500 -0.007 0.000 1.111 69 K HN 0.235 nan 8.250 nan 0.000 0.452 70 V N 1.739 121.647 119.914 -0.009 0.000 2.392 70 V HA -0.272 3.849 4.120 0.002 0.000 0.249 70 V C 2.175 178.261 176.094 -0.014 0.000 1.059 70 V CA 2.241 64.535 62.300 -0.010 0.000 1.051 70 V CB -0.815 31.004 31.823 -0.007 0.000 0.658 70 V HN 0.883 nan 8.190 nan 0.000 0.455 71 E N -0.185 120.007 120.200 -0.012 0.000 2.268 71 E HA -0.249 4.102 4.350 0.002 0.000 0.195 71 E C 1.209 177.800 176.600 -0.015 0.000 0.995 71 E CA 1.446 57.837 56.400 -0.015 0.000 0.836 71 E CB -0.354 29.339 29.700 -0.011 0.000 0.763 71 E HN 0.562 nan 8.360 nan 0.000 0.491 72 D N 0.870 121.263 120.400 -0.012 0.000 2.347 72 D HA 0.083 4.724 4.640 0.002 0.000 0.215 72 D C 0.849 177.143 176.300 -0.010 0.000 0.976 72 D CA 0.424 54.417 54.000 -0.010 0.000 0.884 72 D CB 0.137 40.932 40.800 -0.009 0.000 0.915 72 D HN 0.230 nan 8.370 nan 0.000 0.526 73 L N 0.327 121.542 121.223 -0.014 0.000 2.469 73 L HA 0.269 4.610 4.340 0.002 0.000 0.253 73 L C 0.625 177.481 176.870 -0.024 0.000 1.143 73 L CA -0.526 54.307 54.840 -0.012 0.000 0.804 73 L CB 0.896 42.950 42.059 -0.008 0.000 1.214 73 L HN -0.219 nan 8.230 nan 0.000 0.476 74 E N 1.686 121.878 120.200 -0.014 0.000 2.114 74 E HA 0.414 4.765 4.350 0.002 0.000 0.266 74 E C -0.998 175.520 176.600 -0.137 0.000 0.896 74 E CA -0.418 55.969 56.400 -0.021 0.000 0.750 74 E CB 1.027 30.754 29.700 0.044 0.000 1.121 74 E HN 0.406 nan 8.360 nan 0.000 0.413 75 M N 1.117 120.568 119.600 -0.248 0.000 2.821 75 M HA 0.577 5.058 4.480 0.002 0.000 0.294 75 M C -0.838 175.297 176.300 -0.275 0.000 1.195 75 M CA -1.086 53.869 55.300 -0.576 0.000 0.784 75 M CB 1.124 33.504 32.600 -0.367 0.000 1.755 75 M HN -0.020 nan 8.290 nan 0.000 0.477 76 D N 2.141 122.414 120.400 -0.211 0.000 2.365 76 D HA 0.223 4.864 4.640 0.002 0.000 0.237 76 D C -0.702 175.582 176.300 -0.027 0.000 1.190 76 D CA 0.093 54.080 54.000 -0.021 0.000 0.867 76 D CB 0.677 41.519 40.800 0.070 0.000 1.050 76 D HN 0.451 nan 8.370 nan 0.000 0.491 77 K N 2.817 123.204 120.400 -0.022 0.000 2.518 77 K HA 0.275 4.596 4.320 0.002 0.000 0.244 77 K C 0.011 176.604 176.600 -0.011 0.000 1.232 77 K CA -0.304 55.971 56.287 -0.019 0.000 1.189 77 K CB 0.291 32.780 32.500 -0.020 0.000 1.737 77 K HN 0.309 nan 8.250 nan 0.000 0.333 78 I N 1.227 121.793 120.570 -0.007 0.000 2.437 78 I HA 0.162 4.333 4.170 0.002 0.000 0.298 78 I C 0.356 176.468 176.117 -0.009 0.000 0.984 78 I CA -0.570 60.725 61.300 -0.007 0.000 1.214 78 I CB 1.635 39.632 38.000 -0.005 0.000 1.365 78 I HN 0.309 nan 8.210 nan 0.000 0.469 79 A N 8.127 130.941 122.820 -0.010 0.000 2.524 79 A HA 0.356 4.677 4.320 0.002 0.000 0.250 79 A C -2.162 175.418 177.584 -0.007 0.000 1.078 79 A CA -0.955 51.076 52.037 -0.010 0.000 0.761 79 A CB -0.820 18.174 19.000 -0.010 0.000 1.012 79 A HN 0.439 nan 8.150 nan 0.000 0.500 80 P HA 0.161 nan 4.420 nan 0.000 0.269 80 P C -0.310 176.991 177.300 0.002 0.000 1.215 80 P CA -0.006 63.092 63.100 -0.002 0.000 0.780 80 P CB 0.452 32.150 31.700 -0.003 0.000 0.898 81 L N 0.902 122.129 121.223 0.006 0.000 2.452 81 L HA 0.340 4.681 4.340 0.002 0.000 0.267 81 L C 1.110 177.988 176.870 0.014 0.000 1.188 81 L CA -0.708 54.139 54.840 0.012 0.000 0.821 81 L CB 0.200 42.270 42.059 0.019 0.000 1.102 81 L HN 0.422 nan 8.230 nan 0.000 0.470 82 A N 3.422 126.252 122.820 0.017 0.000 2.354 82 A HA 0.411 4.732 4.320 0.002 0.000 0.269 82 A C -1.539 176.060 177.584 0.025 0.000 1.109 82 A CA -1.285 50.764 52.037 0.020 0.000 0.800 82 A CB 0.194 19.206 19.000 0.018 0.000 1.045 82 A HN 0.623 nan 8.150 nan 0.000 0.489 83 P HA -0.122 nan 4.420 nan 0.000 0.226 83 P C 0.701 178.025 177.300 0.039 0.000 1.153 83 P CA 1.053 64.173 63.100 0.033 0.000 0.777 83 P CB 0.273 31.991 31.700 0.031 0.000 0.794 84 E N 0.609 120.829 120.200 0.034 0.000 2.479 84 E HA 0.026 4.378 4.350 0.002 0.000 0.193 84 E C 0.865 177.487 176.600 0.037 0.000 1.049 84 E CA 0.025 56.445 56.400 0.034 0.000 0.870 84 E CB -0.796 28.920 29.700 0.027 0.000 0.944 84 E HN 0.126 nan 8.360 nan 0.000 0.492 85 V N 0.834 120.770 119.914 0.038 0.000 3.003 85 V HA 0.358 4.479 4.120 0.002 0.000 0.305 85 V C 0.452 176.576 176.094 0.049 0.000 1.078 85 V CA -0.456 61.868 62.300 0.040 0.000 1.083 85 V CB 1.252 33.098 31.823 0.038 0.000 1.039 85 V HN 0.242 nan 8.190 nan 0.000 0.481 86 S N 3.767 119.498 115.700 0.051 0.000 2.617 86 S HA 0.414 4.885 4.470 0.002 0.000 0.269 86 S C 0.941 175.585 174.600 0.074 0.000 1.292 86 S CA -0.577 57.657 58.200 0.057 0.000 1.010 86 S CB 0.998 64.228 63.200 0.050 0.000 0.944 86 S HN 0.789 nan 8.310 nan 0.000 0.536 87 L N 1.020 122.289 121.223 0.076 0.000 2.043 87 L HA -0.182 4.159 4.340 0.002 0.000 0.212 87 L C 2.825 179.776 176.870 0.136 0.000 1.075 87 L CA 2.005 56.902 54.840 0.096 0.000 0.752 87 L CB -0.682 41.419 42.059 0.070 0.000 0.891 87 L HN 0.890 nan 8.230 nan 0.000 0.432 88 K N 0.556 121.023 120.400 0.112 0.000 2.009 88 K HA -0.216 4.105 4.320 0.002 0.000 0.210 88 K C 2.178 178.870 176.600 0.154 0.000 1.049 88 K CA 1.704 58.077 56.287 0.143 0.000 0.929 88 K CB -0.112 32.444 32.500 0.093 0.000 0.714 88 K HN 0.162 nan 8.250 nan 0.000 0.440 89 M N 0.503 120.163 119.600 0.101 0.000 2.108 89 M HA -0.154 4.327 4.480 0.002 0.000 0.261 89 M C 2.354 178.700 176.300 0.077 0.000 1.066 89 M CA 1.801 57.144 55.300 0.072 0.000 1.107 89 M CB -0.280 32.350 32.600 0.051 0.000 1.356 89 M HN 0.325 nan 8.290 nan 0.000 0.406 90 A N -0.059 122.823 122.820 0.103 0.000 1.877 90 A HA -0.224 4.097 4.320 0.002 0.000 0.216 90 A C 2.075 179.742 177.584 0.138 0.000 1.186 90 A CA 1.399 53.499 52.037 0.104 0.000 0.620 90 A CB -1.344 17.725 19.000 0.116 0.000 0.822 90 A HN 0.841 nan 8.150 nan 0.000 0.443 91 W N 1.087 122.391 121.300 0.008 0.000 2.388 91 W HA -0.179 4.480 4.660 -0.002 0.000 0.294 91 W C 1.475 177.995 176.519 0.001 0.000 1.212 91 W CA 1.591 58.939 57.345 0.004 0.000 1.271 91 W CB -0.275 29.189 29.460 0.006 0.000 1.126 91 W HN 0.382 nan 8.180 nan 0.000 0.535 92 N N 1.178 119.837 118.700 -0.068 0.000 2.120 92 N HA -0.203 4.539 4.740 0.002 0.000 0.188 92 N C 1.734 177.114 175.510 -0.216 0.000 1.024 92 N CA 2.135 55.069 53.050 -0.194 0.000 0.852 92 N CB -0.920 37.541 38.487 -0.042 0.000 1.003 92 N HN 0.294 nan 8.380 nan 0.000 0.424 93 I N 0.757 121.253 120.570 -0.123 0.000 2.252 93 I HA -0.218 3.953 4.170 0.002 0.000 0.245 93 I C 2.146 178.173 176.117 -0.150 0.000 1.102 93 I CA 0.981 62.220 61.300 -0.102 0.000 1.385 93 I CB -0.149 37.824 38.000 -0.045 0.000 1.064 93 I HN 0.070 nan 8.210 nan 0.000 0.414 94 M N -0.349 119.144 119.600 -0.179 0.000 2.132 94 M HA -0.188 4.293 4.480 0.002 0.000 0.263 94 M C 2.493 178.576 176.300 -0.362 0.000 1.065 94 M CA 1.594 56.770 55.300 -0.206 0.000 1.122 94 M CB -0.450 32.080 32.600 -0.117 0.000 1.365 94 M HN 0.101 nan 8.290 nan 0.000 0.411 95 R N 0.520 120.622 120.500 -0.663 0.000 2.120 95 R HA -0.151 4.191 4.340 0.002 0.000 0.234 95 R C 0.896 176.970 176.300 -0.376 0.000 1.123 95 R CA 1.447 57.103 56.100 -0.740 0.000 0.975 95 R CB -0.126 29.520 30.300 -1.090 0.000 0.866 95 R HN 0.334 nan 8.270 nan 0.000 0.446 96 D N -0.032 120.190 120.400 -0.296 0.000 2.363 96 D HA -0.038 4.603 4.640 0.002 0.000 0.220 96 D C 0.671 176.892 176.300 -0.132 0.000 0.994 96 D CA 0.913 54.805 54.000 -0.180 0.000 0.890 96 D CB 0.358 41.071 40.800 -0.145 0.000 0.906 96 D HN 0.225 nan 8.370 nan 0.000 0.530 97 K N -0.151 120.164 120.400 -0.141 0.000 2.438 97 K HA 0.141 4.462 4.320 0.002 0.000 0.206 97 K C -0.463 176.078 176.600 -0.098 0.000 1.081 97 K CA -0.219 56.011 56.287 -0.096 0.000 1.053 97 K CB 0.488 32.944 32.500 -0.073 0.000 0.908 97 K HN -0.081 nan 8.250 nan 0.000 0.556 98 N N 1.660 120.281 118.700 -0.132 0.000 2.688 98 N HA -0.203 4.538 4.740 0.002 0.000 0.258 98 N C -1.345 174.113 175.510 -0.087 0.000 1.016 98 N CA 0.147 53.127 53.050 -0.116 0.000 0.747 98 N CB -0.901 37.529 38.487 -0.096 0.000 0.895 98 N HN 0.163 nan 8.380 nan 0.000 0.543 99 L N 0.417 121.588 121.223 -0.087 0.000 2.309 99 L HA 0.272 4.613 4.340 0.002 0.000 0.282 99 L C 1.325 178.192 176.870 -0.005 0.000 1.036 99 L CA -0.655 54.161 54.840 -0.040 0.000 0.806 99 L CB 1.484 43.524 42.059 -0.032 0.000 1.220 99 L HN 0.163 nan 8.230 nan 0.000 0.429 100 K N 0.776 121.185 120.400 0.016 0.000 2.361 100 K HA 0.082 4.403 4.320 0.002 0.000 0.196 100 K C 0.200 176.831 176.600 0.051 0.000 1.039 100 K CA 0.295 56.611 56.287 0.048 0.000 1.001 100 K CB 0.346 32.869 32.500 0.038 0.000 0.795 100 K HN 0.692 nan 8.250 nan 0.000 0.495 101 S N -0.331 115.386 115.700 0.029 0.000 2.565 101 S HA 0.588 5.059 4.470 0.002 0.000 0.269 101 S C -1.332 173.272 174.600 0.006 0.000 1.153 101 S CA -1.081 57.127 58.200 0.014 0.000 0.835 101 S CB 1.583 64.772 63.200 -0.019 0.000 1.122 101 S HN 0.126 nan 8.310 nan 0.000 0.462 102 I N 0.823 121.393 120.570 -0.000 0.000 2.752 102 I HA 0.591 4.763 4.170 0.002 0.000 0.295 102 I C -3.052 173.059 176.117 -0.010 0.000 1.219 102 I CA -2.491 58.809 61.300 -0.000 0.000 1.030 102 I CB 2.625 40.629 38.000 0.007 0.000 1.259 102 I HN 0.499 nan 8.210 nan 0.000 0.423 103 P HA 0.216 nan 4.420 nan 0.000 0.272 103 P C -1.329 175.969 177.300 -0.004 0.000 1.223 103 P CA -0.206 62.887 63.100 -0.011 0.000 0.784 103 P CB 0.852 32.549 31.700 -0.004 0.000 0.923 104 V N 1.681 121.593 119.914 -0.003 0.000 2.459 104 V HA 0.771 4.892 4.120 0.002 0.000 0.295 104 V C 0.264 176.364 176.094 0.011 0.000 1.029 104 V CA -0.553 61.751 62.300 0.006 0.000 0.874 104 V CB 1.122 32.950 31.823 0.007 0.000 0.985 104 V HN 0.707 nan 8.190 nan 0.000 0.438 105 A N 3.137 125.966 122.820 0.015 0.000 2.485 105 A HA 0.895 5.217 4.320 0.002 0.000 0.292 105 A C -0.825 176.777 177.584 0.030 0.000 1.147 105 A CA -0.633 51.418 52.037 0.024 0.000 0.750 105 A CB 1.610 20.616 19.000 0.011 0.000 1.331 105 A HN 0.880 nan 8.150 nan 0.000 0.419 106 D N -0.657 119.771 120.400 0.048 0.000 2.506 106 D HA 0.421 5.062 4.640 0.002 0.000 0.272 106 D C 1.264 177.589 176.300 0.041 0.000 1.214 106 D CA 0.216 54.246 54.000 0.050 0.000 1.067 106 D CB 0.052 40.893 40.800 0.068 0.000 1.117 106 D HN 0.542 nan 8.370 nan 0.000 0.578 107 G N -0.941 107.883 108.800 0.040 0.000 2.470 107 G HA2 -0.242 3.719 3.960 0.002 0.000 0.220 107 G HA3 -0.242 3.719 3.960 0.002 0.000 0.220 107 G C 0.915 175.833 174.900 0.030 0.000 1.121 107 G CA 0.305 45.423 45.100 0.029 0.000 0.766 107 G HN 0.482 nan 8.290 nan 0.000 0.553 108 N N 0.490 119.225 118.700 0.058 0.000 2.270 108 N HA 0.013 4.754 4.740 0.002 0.000 0.198 108 N C 0.708 176.181 175.510 -0.062 0.000 1.117 108 N CA 0.110 53.191 53.050 0.050 0.000 0.845 108 N CB 0.095 38.694 38.487 0.188 0.000 0.980 108 N HN 0.282 nan 8.380 nan 0.000 0.486 109 N N 0.619 119.295 118.700 -0.041 0.000 2.747 109 N HA -0.217 4.524 4.740 0.002 0.000 0.249 109 N C -1.276 174.127 175.510 -0.179 0.000 1.107 109 N CA 0.623 53.617 53.050 -0.093 0.000 0.707 109 N CB -1.900 36.521 38.487 -0.110 0.000 1.054 109 N HN 0.467 nan 8.380 nan 0.000 0.555 110 H N -0.311 118.761 119.070 0.003 0.000 2.467 110 H HA 0.439 4.996 4.556 0.002 0.000 0.331 110 H C 0.195 175.524 175.328 0.002 0.000 1.120 110 H CA -0.799 55.251 56.048 0.003 0.000 1.270 110 H CB 0.922 30.686 29.762 0.003 0.000 1.466 110 H HN 0.166 nan 8.280 nan 0.000 0.504 111 L N 3.622 124.922 121.223 0.129 0.000 2.534 111 L HA -0.013 4.329 4.340 0.002 0.000 0.271 111 L C -0.118 176.784 176.870 0.053 0.000 1.178 111 L CA 0.690 55.569 54.840 0.064 0.000 0.907 111 L CB -0.159 41.928 42.059 0.047 0.000 1.164 111 L HN 0.737 nan 8.230 nan 0.000 0.482 112 L N 4.578 125.821 121.223 0.033 0.000 2.470 112 L HA 0.476 4.817 4.340 0.002 0.000 0.219 112 L C 0.972 177.841 176.870 -0.000 0.000 1.071 112 L CA 0.408 55.260 54.840 0.019 0.000 0.850 112 L CB 0.034 42.106 42.059 0.022 0.000 1.040 112 L HN 0.829 nan 8.230 nan 0.000 0.475 113 G N -0.797 107.997 108.800 -0.010 0.000 2.506 113 G HA2 0.469 4.430 3.960 0.002 0.000 0.292 113 G HA3 0.469 4.430 3.960 0.002 0.000 0.292 113 G C -1.614 173.257 174.900 -0.048 0.000 1.425 113 G CA -0.588 44.493 45.100 -0.032 0.000 0.788 113 G HN -0.289 nan 8.290 nan 0.000 0.490 114 M N 0.332 119.885 119.600 -0.078 0.000 2.465 114 M HA 0.562 5.043 4.480 0.002 0.000 0.316 114 M C -1.306 174.951 176.300 -0.071 0.000 1.121 114 M CA -0.883 54.363 55.300 -0.091 0.000 0.934 114 M CB 1.611 34.113 32.600 -0.164 0.000 1.692 114 M HN 0.462 nan 8.290 nan 0.000 0.444 115 L N 2.297 123.496 121.223 -0.041 0.000 2.316 115 L HA 0.527 4.868 4.340 0.002 0.000 0.280 115 L C -0.634 176.235 176.870 -0.000 0.000 1.006 115 L CA 0.306 55.138 54.840 -0.013 0.000 0.836 115 L CB 1.365 43.434 42.059 0.016 0.000 1.221 115 L HN 0.668 nan 8.230 nan 0.000 0.418 116 S N 1.125 116.825 115.700 -0.001 0.000 2.565 116 S HA 0.314 4.785 4.470 0.002 0.000 0.290 116 S C 1.255 175.886 174.600 0.052 0.000 1.150 116 S CA 0.028 58.240 58.200 0.022 0.000 1.058 116 S CB 1.694 64.898 63.200 0.006 0.000 1.032 116 S HN 0.817 nan 8.310 nan 0.000 0.510 117 T N -0.165 114.444 114.554 0.091 0.000 2.822 117 T HA -0.183 4.168 4.350 0.002 0.000 0.270 117 T C 1.937 176.653 174.700 0.026 0.000 1.064 117 T CA 1.728 63.890 62.100 0.104 0.000 1.131 117 T CB -0.683 68.285 68.868 0.167 0.000 0.858 117 T HN 0.608 nan 8.240 nan 0.000 0.483 118 S N 2.242 117.957 115.700 0.025 0.000 2.383 118 S HA -0.138 4.333 4.470 0.002 0.000 0.227 118 S C 1.867 176.468 174.600 0.000 0.000 1.026 118 S CA 1.135 59.340 58.200 0.008 0.000 0.981 118 S CB -0.901 62.310 63.200 0.018 0.000 0.818 118 S HN 0.721 nan 8.310 nan 0.000 0.472 119 N N 2.031 120.732 118.700 0.002 0.000 2.043 119 N HA 0.006 4.747 4.740 0.002 0.000 0.193 119 N C 1.739 177.249 175.510 0.001 0.000 1.037 119 N CA 1.767 54.815 53.050 -0.005 0.000 0.851 119 N CB -0.550 37.932 38.487 -0.009 0.000 1.027 119 N HN 0.373 nan 8.380 nan 0.000 0.422 120 I N 0.785 121.358 120.570 0.005 0.000 2.118 120 I HA -0.317 3.854 4.170 0.002 0.000 0.241 120 I C 2.085 178.190 176.117 -0.020 0.000 1.070 120 I CA 1.277 62.573 61.300 -0.007 0.000 1.327 120 I CB -0.789 37.193 38.000 -0.031 0.000 1.034 120 I HN 0.243 nan 8.210 nan 0.000 0.405 121 T N 0.916 115.440 114.554 -0.050 0.000 2.674 121 T HA -0.187 4.164 4.350 0.002 0.000 0.265 121 T C 2.105 176.813 174.700 0.013 0.000 1.039 121 T CA 1.495 63.567 62.100 -0.046 0.000 1.150 121 T CB -0.529 68.297 68.868 -0.070 0.000 0.864 121 T HN 0.496 nan 8.240 nan 0.000 0.427 122 A N 1.456 124.280 122.820 0.008 0.000 1.948 122 A HA -0.194 4.128 4.320 0.002 0.000 0.220 122 A C 2.535 180.139 177.584 0.033 0.000 1.177 122 A CA 2.240 54.288 52.037 0.018 0.000 0.636 122 A CB -1.399 17.603 19.000 0.004 0.000 0.815 122 A HN 0.508 nan 8.150 nan 0.000 0.449 123 T N -2.168 112.407 114.554 0.035 0.000 2.788 123 T HA -0.138 4.214 4.350 0.002 0.000 0.268 123 T C 1.723 176.440 174.700 0.029 0.000 1.044 123 T CA 1.571 63.692 62.100 0.036 0.000 1.139 123 T CB -0.337 68.557 68.868 0.043 0.000 0.867 123 T HN 0.617 nan 8.240 nan 0.000 0.454 124 Y N 0.954 121.228 120.300 -0.042 0.000 2.206 124 Y HA -0.014 4.539 4.550 0.006 0.000 0.292 124 Y C 2.220 178.095 175.900 -0.041 0.000 1.123 124 Y CA 0.758 58.826 58.100 -0.053 0.000 1.142 124 Y CB 0.015 38.422 38.460 -0.088 0.000 1.006 124 Y HN 0.031 nan 8.280 nan 0.000 0.518 125 M N -0.320 119.426 119.600 0.243 0.000 2.562 125 M HA -0.016 4.465 4.480 0.002 0.000 0.257 125 M C -0.691 175.658 176.300 0.082 0.000 1.099 125 M CA 1.122 56.514 55.300 0.154 0.000 1.099 125 M CB -0.358 32.284 32.600 0.069 0.000 1.427 125 M HN 0.149 nan 8.290 nan 0.000 0.489 126 D N 0.708 121.140 120.400 0.053 0.000 2.468 126 D HA 0.463 5.104 4.640 0.002 0.000 0.272 126 D C -0.620 175.687 176.300 0.011 0.000 1.221 126 D CA 0.169 54.185 54.000 0.027 0.000 0.860 126 D CB 0.832 41.644 40.800 0.021 0.000 1.190 126 D HN 0.093 nan 8.370 nan 0.000 0.509 127 I N -0.795 119.774 120.570 -0.001 0.000 2.560 127 I HA 0.558 4.729 4.170 0.002 0.000 0.283 127 I C 0.687 176.797 176.117 -0.012 0.000 1.115 127 I CA -0.883 60.409 61.300 -0.013 0.000 1.066 127 I CB 0.247 38.217 38.000 -0.050 0.000 1.221 127 I HN 0.363 nan 8.210 nan 0.000 0.450 128 W N 2.217 123.518 121.300 0.001 0.000 2.812 128 W HA 0.379 5.040 4.660 0.002 0.000 0.263 128 W C 0.429 176.949 176.519 0.002 0.000 1.284 128 W CA 0.949 58.295 57.345 0.003 0.000 1.430 128 W CB -0.138 29.327 29.460 0.009 0.000 1.088 128 W HN 0.809 nan 8.180 nan 0.000 0.623 129 D N 0.880 121.284 120.400 0.006 0.000 2.316 129 D HA 0.384 5.025 4.640 0.002 0.000 0.245 129 D C -0.269 176.031 176.300 -0.001 0.000 1.171 129 D CA 0.389 54.395 54.000 0.011 0.000 0.856 129 D CB 1.466 42.286 40.800 0.033 0.000 1.090 129 D HN 0.042 nan 8.370 nan 0.000 0.476 130 S N 2.641 118.338 115.700 -0.004 0.000 2.722 130 S HA 0.395 4.866 4.470 0.002 0.000 0.292 130 S C 0.414 175.008 174.600 -0.010 0.000 1.135 130 S CA -0.321 57.870 58.200 -0.014 0.000 1.003 130 S CB 0.512 63.705 63.200 -0.013 0.000 1.067 130 S HN 0.693 nan 8.310 nan 0.000 0.546 131 N N -0.387 118.303 118.700 -0.016 0.000 2.984 131 N HA -0.185 4.556 4.740 0.002 0.000 0.227 131 N C 0.511 175.991 175.510 -0.051 0.000 0.903 131 N CA 0.830 53.869 53.050 -0.018 0.000 0.995 131 N CB -1.509 36.974 38.487 -0.006 0.000 1.065 131 N HN 0.470 nan 8.380 nan 0.000 0.585 132 I N 1.110 121.644 120.570 -0.060 0.000 2.194 132 I HA -0.206 3.965 4.170 0.002 0.000 0.246 132 I C 1.709 177.703 176.117 -0.205 0.000 1.093 132 I CA 1.665 62.891 61.300 -0.124 0.000 1.355 132 I CB -0.065 37.888 38.000 -0.077 0.000 1.046 132 I HN 0.316 nan 8.210 nan 0.000 0.413 133 L N -0.163 120.995 121.223 -0.108 0.000 2.141 133 L HA -0.159 4.182 4.340 0.002 0.000 0.209 133 L C 2.585 179.417 176.870 -0.064 0.000 1.094 133 L CA 1.095 55.894 54.840 -0.068 0.000 0.763 133 L CB -0.893 41.178 42.059 0.021 0.000 0.908 133 L HN 0.345 nan 8.230 nan 0.000 0.437 134 A N 0.225 123.008 122.820 -0.062 0.000 1.854 134 A HA -0.165 4.156 4.320 0.002 0.000 0.214 134 A C 2.324 179.843 177.584 -0.108 0.000 1.192 134 A CA 1.299 53.300 52.037 -0.060 0.000 0.611 134 A CB -0.289 18.692 19.000 -0.031 0.000 0.832 134 A HN 0.228 nan 8.150 nan 0.000 0.442 135 K N 0.525 120.838 120.400 -0.145 0.000 2.097 135 K HA -0.115 4.206 4.320 0.002 0.000 0.206 135 K C 2.135 178.551 176.600 -0.307 0.000 1.049 135 K CA 1.643 57.844 56.287 -0.144 0.000 0.933 135 K CB -0.172 32.285 32.500 -0.072 0.000 0.717 135 K HN 0.648 nan 8.250 nan 0.000 0.442 136 S N 0.036 115.358 115.700 -0.630 0.000 2.562 136 S HA 0.172 4.643 4.470 0.002 0.000 0.221 136 S C 0.954 175.431 174.600 -0.205 0.000 0.975 136 S CA 0.288 58.099 58.200 -0.648 0.000 0.918 136 S CB 0.203 62.934 63.200 -0.782 0.000 0.772 136 S HN 0.281 nan 8.310 nan 0.000 0.531 137 A N 0.958 123.689 122.820 -0.148 0.000 2.640 137 A HA -0.148 4.173 4.320 0.002 0.000 0.300 137 A C 0.470 178.028 177.584 -0.044 0.000 1.499 137 A CA 0.900 52.890 52.037 -0.078 0.000 0.759 137 A CB -2.750 16.219 19.000 -0.053 0.000 1.048 137 A HN 0.553 nan 8.150 nan 0.000 0.450 138 T N 1.935 116.471 114.554 -0.030 0.000 2.928 138 T HA 0.398 4.749 4.350 0.002 0.000 0.305 138 T C 0.940 175.698 174.700 0.098 0.000 1.035 138 T CA 0.635 62.751 62.100 0.026 0.000 1.145 138 T CB 0.666 69.550 68.868 0.027 0.000 0.963 138 T HN 1.517 nan 8.240 nan 0.000 0.545 139 S N 3.122 118.874 115.700 0.087 0.000 2.616 139 S HA 0.311 4.782 4.470 0.002 0.000 0.277 139 S C 1.234 175.950 174.600 0.195 0.000 1.234 139 S CA -1.006 57.260 58.200 0.110 0.000 1.028 139 S CB 0.893 64.127 63.200 0.056 0.000 0.988 139 S HN 0.497 nan 8.310 nan 0.000 0.522 140 L N 1.271 122.658 121.223 0.273 0.000 2.081 140 L HA -0.107 4.234 4.340 0.002 0.000 0.212 140 L C 1.714 178.648 176.870 0.107 0.000 1.080 140 L CA 2.027 57.015 54.840 0.247 0.000 0.754 140 L CB -1.019 41.209 42.059 0.281 0.000 0.893 140 L HN 0.795 nan 8.230 nan 0.000 0.433 141 D N -0.759 119.690 120.400 0.082 0.000 2.178 141 D HA -0.156 4.486 4.640 0.002 0.000 0.201 141 D C 1.816 178.141 176.300 0.042 0.000 0.980 141 D CA 1.004 55.034 54.000 0.050 0.000 0.842 141 D CB -0.148 40.676 40.800 0.040 0.000 0.948 141 D HN 0.407 nan 8.370 nan 0.000 0.472 142 N N 0.479 119.208 118.700 0.048 0.000 2.188 142 N HA -0.025 4.716 4.740 0.002 0.000 0.184 142 N C 2.000 177.525 175.510 0.025 0.000 1.018 142 N CA 0.390 53.462 53.050 0.038 0.000 0.858 142 N CB -0.145 38.366 38.487 0.040 0.000 0.989 142 N HN 0.262 nan 8.380 nan 0.000 0.426 143 I N 0.225 120.805 120.570 0.018 0.000 2.286 143 I HA -0.190 3.981 4.170 0.002 0.000 0.245 143 I C 1.812 177.924 176.117 -0.009 0.000 1.104 143 I CA 0.728 62.017 61.300 -0.017 0.000 1.397 143 I CB -0.196 37.761 38.000 -0.072 0.000 1.072 143 I HN 0.070 nan 8.210 nan 0.000 0.417 144 L N 0.450 121.675 121.223 0.003 0.000 2.017 144 L HA -0.254 4.088 4.340 0.002 0.000 0.208 144 L C 2.257 179.137 176.870 0.017 0.000 1.073 144 L CA 1.805 56.649 54.840 0.007 0.000 0.745 144 L CB -0.661 41.405 42.059 0.012 0.000 0.894 144 L HN 0.271 nan 8.230 nan 0.000 0.432 145 D N -0.568 119.846 120.400 0.023 0.000 2.092 145 D HA -0.201 4.440 4.640 0.002 0.000 0.193 145 D C 1.956 178.279 176.300 0.039 0.000 0.994 145 D CA 1.889 55.906 54.000 0.029 0.000 0.828 145 D CB 0.146 40.965 40.800 0.030 0.000 0.963 145 D HN 0.130 nan 8.370 nan 0.000 0.450 146 T N -0.235 114.339 114.554 0.033 0.000 2.833 146 T HA -0.055 4.297 4.350 0.002 0.000 0.269 146 T C 1.593 176.325 174.700 0.053 0.000 1.054 146 T CA 0.719 62.839 62.100 0.033 0.000 1.135 146 T CB -0.087 68.787 68.868 0.010 0.000 0.869 146 T HN 0.191 nan 8.240 nan 0.000 0.466 147 L N 0.925 122.187 121.223 0.064 0.000 2.628 147 L HA 0.238 4.579 4.340 0.002 0.000 0.229 147 L C 0.596 177.553 176.870 0.145 0.000 1.137 147 L CA -0.228 54.694 54.840 0.138 0.000 0.909 147 L CB -0.255 41.853 42.059 0.082 0.000 1.137 147 L HN 0.070 nan 8.230 nan 0.000 0.470 148 S N 0.872 116.625 115.700 0.088 0.000 3.491 148 S HA -0.201 4.270 4.470 0.002 0.000 0.371 148 S C 0.484 175.069 174.600 -0.024 0.000 0.980 148 S CA 0.543 58.756 58.200 0.021 0.000 1.204 148 S CB -1.196 62.001 63.200 -0.005 0.000 0.915 148 S HN 0.555 nan 8.310 nan 0.000 0.482 149 A N 0.568 123.384 122.820 -0.007 0.000 2.261 149 A HA 0.838 5.159 4.320 0.002 0.000 0.323 149 A C 0.044 177.617 177.584 -0.018 0.000 1.107 149 A CA -0.559 51.465 52.037 -0.022 0.000 0.883 149 A CB 1.055 20.047 19.000 -0.013 0.000 1.251 149 A HN 0.544 nan 8.150 nan 0.000 0.502 150 E N -0.268 119.919 120.200 -0.021 0.000 2.272 150 E HA 0.612 4.963 4.350 0.002 0.000 0.269 150 E C -0.655 175.940 176.600 -0.008 0.000 0.877 150 E CA -0.450 55.943 56.400 -0.012 0.000 0.755 150 E CB 1.799 31.491 29.700 -0.014 0.000 1.192 150 E HN 0.959 nan 8.360 nan 0.000 0.422 151 A N 3.435 126.256 122.820 0.001 0.000 2.409 151 A HA 0.264 4.585 4.320 0.002 0.000 0.262 151 A C 0.199 177.787 177.584 0.007 0.000 1.113 151 A CA -0.246 51.795 52.037 0.006 0.000 0.790 151 A CB 0.773 19.783 19.000 0.017 0.000 1.046 151 A HN 0.764 nan 8.150 nan 0.000 0.496 152 Q N 0.624 120.428 119.800 0.008 0.000 2.373 152 Q HA 0.160 4.502 4.340 0.002 0.000 0.210 152 Q C 0.082 176.090 176.000 0.013 0.000 0.913 152 Q CA 0.920 56.728 55.803 0.009 0.000 0.911 152 Q CB 0.398 29.142 28.738 0.009 0.000 1.040 152 Q HN 0.838 nan 8.270 nan 0.000 0.521 153 N N -0.562 118.149 118.700 0.018 0.000 2.371 153 N HA 0.397 5.138 4.740 0.002 0.000 0.280 153 N C -1.882 173.649 175.510 0.034 0.000 1.084 153 N CA -0.318 52.746 53.050 0.023 0.000 0.892 153 N CB 1.332 39.832 38.487 0.022 0.000 1.653 153 N HN -0.093 nan 8.380 nan 0.000 0.480 154 I N 1.849 122.442 120.570 0.037 0.000 2.436 154 I HA 0.324 4.495 4.170 0.002 0.000 0.289 154 I C -0.252 175.892 176.117 0.046 0.000 1.010 154 I CA -0.983 60.349 61.300 0.053 0.000 1.098 154 I CB 1.708 39.738 38.000 0.050 0.000 1.266 154 I HN 0.509 nan 8.210 nan 0.000 0.434 155 N N 6.095 124.831 118.700 0.060 0.000 2.421 155 N HA 0.004 4.745 4.740 0.002 0.000 0.260 155 N C 0.764 176.285 175.510 0.019 0.000 1.173 155 N CA 0.287 53.359 53.050 0.037 0.000 0.960 155 N CB 0.698 39.209 38.487 0.040 0.000 1.273 155 N HN 0.461 nan 8.380 nan 0.000 0.497 156 E N 1.856 122.062 120.200 0.010 0.000 2.478 156 E HA -0.075 4.276 4.350 0.002 0.000 0.198 156 E C 0.115 176.706 176.600 -0.016 0.000 1.046 156 E CA 0.661 57.062 56.400 0.001 0.000 0.870 156 E CB 0.429 30.131 29.700 0.004 0.000 0.818 156 E HN 0.644 nan 8.360 nan 0.000 0.527 157 E N 0.219 120.407 120.200 -0.021 0.000 2.498 157 E HA 0.022 4.373 4.350 0.002 0.000 0.203 157 E C 0.661 177.226 176.600 -0.059 0.000 1.013 157 E CA -0.047 56.333 56.400 -0.033 0.000 0.927 157 E CB 0.371 30.057 29.700 -0.023 0.000 1.012 157 E HN 0.072 nan 8.360 nan 0.000 0.482 158 R N 1.892 122.345 120.500 -0.078 0.000 2.198 158 R HA 0.131 4.472 4.340 0.002 0.000 0.339 158 R C 0.624 176.783 176.300 -0.236 0.000 1.020 158 R CA -0.306 55.705 56.100 -0.149 0.000 0.864 158 R CB 0.464 30.674 30.300 -0.150 0.000 1.105 158 R HN -0.359 nan 8.270 nan 0.000 0.463 159 K N 2.617 122.879 120.400 -0.230 0.000 2.262 159 K HA 0.126 4.447 4.320 0.002 0.000 0.200 159 K C 0.278 176.617 176.600 -0.436 0.000 1.049 159 K CA 0.476 56.608 56.287 -0.257 0.000 0.979 159 K CB 0.446 32.861 32.500 -0.143 0.000 0.773 159 K HN 0.339 nan 8.250 nan 0.000 0.474 160 V N 2.137 121.784 119.914 -0.445 0.000 2.513 160 V HA 0.323 4.444 4.120 0.002 0.000 0.299 160 V C -0.751 174.996 176.094 -0.578 0.000 1.035 160 V CA -0.862 61.174 62.300 -0.438 0.000 0.889 160 V CB 1.287 32.990 31.823 -0.200 0.000 0.988 160 V HN -0.066 nan 8.190 nan 0.000 0.440 161 F N 6.035 125.965 119.950 -0.033 0.000 2.361 161 F HA 0.456 4.985 4.527 0.003 0.000 0.364 161 F C -1.479 174.301 175.800 -0.034 0.000 1.120 161 F CA -2.309 55.673 58.000 -0.029 0.000 1.102 161 F CB 1.234 40.216 39.000 -0.030 0.000 1.183 161 F HN 0.353 nan 8.300 nan 0.000 0.476 162 P HA 0.151 nan 4.420 nan 0.000 0.252 162 P C 0.813 178.135 177.300 0.036 0.000 1.218 162 P CA 0.445 63.563 63.100 0.030 0.000 0.807 162 P CB 0.746 32.450 31.700 0.006 0.000 1.072 163 G N 0.982 109.815 108.800 0.056 0.000 2.849 163 G HA2 0.458 4.419 3.960 0.002 0.000 0.174 163 G HA3 0.458 4.419 3.960 0.002 0.000 0.174 163 G C -0.566 174.349 174.900 0.026 0.000 1.370 163 G CA -0.521 44.600 45.100 0.036 0.000 1.040 163 G HN 0.139 nan 8.290 nan 0.000 0.582 164 K N -1.280 119.132 120.400 0.021 0.000 2.221 164 K HA 0.671 4.993 4.320 0.002 0.000 0.243 164 K C -1.066 175.536 176.600 0.004 0.000 0.968 164 K CA -0.819 55.474 56.287 0.010 0.000 0.846 164 K CB 2.221 34.728 32.500 0.013 0.000 1.141 164 K HN 0.134 nan 8.250 nan 0.000 0.434 165 V N 2.000 121.907 119.914 -0.011 0.000 2.455 165 V HA 0.202 4.323 4.120 0.002 0.000 0.273 165 V C -0.443 175.648 176.094 -0.006 0.000 1.045 165 V CA -0.577 61.709 62.300 -0.023 0.000 0.976 165 V CB 0.830 32.625 31.823 -0.046 0.000 0.993 165 V HN 0.529 nan 8.190 nan 0.000 0.475 166 V N 5.355 125.270 119.914 0.001 0.000 2.638 166 V HA 0.350 4.471 4.120 0.002 0.000 0.306 166 V C -0.130 175.966 176.094 0.002 0.000 1.052 166 V CA -0.790 61.520 62.300 0.016 0.000 0.885 166 V CB 2.172 34.022 31.823 0.045 0.000 0.999 166 V HN 0.570 nan 8.190 nan 0.000 0.424 167 V N 4.056 123.968 119.914 -0.002 0.000 2.415 167 V HA 0.265 4.386 4.120 0.002 0.000 0.267 167 V C 1.123 177.202 176.094 -0.024 0.000 1.042 167 V CA 0.033 62.328 62.300 -0.008 0.000 1.000 167 V CB 1.132 32.955 31.823 -0.001 0.000 1.015 167 V HN 1.039 nan 8.190 nan 0.000 0.478 168 A N 4.832 127.641 122.820 -0.018 0.000 3.051 168 A HA 0.461 4.782 4.320 0.002 0.000 0.275 168 A C 1.640 179.195 177.584 -0.048 0.000 1.900 168 A CA 0.479 52.499 52.037 -0.027 0.000 1.496 168 A CB -0.329 18.666 19.000 -0.009 0.000 1.013 168 A HN 1.137 nan 8.150 nan 0.000 0.611 169 A N 3.276 126.046 122.820 -0.084 0.000 1.897 169 A HA 0.112 4.434 4.320 0.002 0.000 0.215 169 A C 1.602 179.124 177.584 -0.102 0.000 1.181 169 A CA 1.052 53.035 52.037 -0.090 0.000 0.620 169 A CB -0.445 18.488 19.000 -0.112 0.000 0.821 169 A HN 0.821 nan 8.150 nan 0.000 0.443 170 M N 0.234 119.744 119.600 -0.151 0.000 2.184 170 M HA 0.232 4.713 4.480 0.002 0.000 0.296 170 M C -0.225 176.038 176.300 -0.063 0.000 1.165 170 M CA 0.016 55.235 55.300 -0.134 0.000 1.175 170 M CB -0.869 31.615 32.600 -0.193 0.000 1.392 170 M HN 0.402 nan 8.290 nan 0.000 0.457 171 Q N 0.657 120.432 119.800 -0.041 0.000 2.396 171 Q HA 0.546 4.887 4.340 0.002 0.000 0.221 171 Q C 1.361 177.360 176.000 -0.002 0.000 1.025 171 Q CA -0.088 55.704 55.803 -0.018 0.000 0.946 171 Q CB 0.114 28.846 28.738 -0.011 0.000 1.224 171 Q HN 0.763 nan 8.270 nan 0.000 0.539 172 A N 1.135 123.957 122.820 0.003 0.000 1.892 172 A HA -0.308 4.013 4.320 0.002 0.000 0.218 172 A C 1.925 179.523 177.584 0.024 0.000 1.188 172 A CA 2.167 54.211 52.037 0.012 0.000 0.631 172 A CB -0.948 18.057 19.000 0.008 0.000 0.822 172 A HN 0.913 nan 8.150 nan 0.000 0.447 173 E N 0.068 120.283 120.200 0.024 0.000 2.153 173 E HA -0.144 4.207 4.350 0.002 0.000 0.194 173 E C 1.649 178.280 176.600 0.052 0.000 0.988 173 E CA 1.511 57.930 56.400 0.032 0.000 0.811 173 E CB -0.389 29.326 29.700 0.025 0.000 0.746 173 E HN 0.667 nan 8.360 nan 0.000 0.466 174 S N 0.042 115.782 115.700 0.067 0.000 2.557 174 S HA 0.206 4.677 4.470 0.002 0.000 0.223 174 S C 1.704 176.422 174.600 0.196 0.000 0.969 174 S CA -0.477 57.799 58.200 0.126 0.000 0.927 174 S CB -0.168 63.112 63.200 0.134 0.000 0.806 174 S HN 0.182 nan 8.310 nan 0.000 0.489 175 L N 1.904 123.202 121.223 0.127 0.000 2.083 175 L HA -0.111 4.230 4.340 0.002 0.000 0.209 175 L C 2.657 179.629 176.870 0.170 0.000 1.083 175 L CA 1.629 56.553 54.840 0.140 0.000 0.752 175 L CB -0.488 41.614 42.059 0.072 0.000 0.899 175 L HN 0.495 nan 8.230 nan 0.000 0.433 176 K N 0.171 120.637 120.400 0.111 0.000 2.360 176 K HA -0.192 4.129 4.320 0.002 0.000 0.201 176 K C 1.337 177.958 176.600 0.035 0.000 1.046 176 K CA 1.438 57.764 56.287 0.065 0.000 0.945 176 K CB -0.261 32.261 32.500 0.036 0.000 0.750 176 K HN 0.411 nan 8.250 nan 0.000 0.464 177 E N -0.376 119.860 120.200 0.060 0.000 2.435 177 E HA 0.008 4.359 4.350 0.002 0.000 0.195 177 E C 0.585 176.866 176.600 -0.532 0.000 1.029 177 E CA 0.566 56.847 56.400 -0.199 0.000 0.865 177 E CB 0.074 29.649 29.700 -0.208 0.000 0.833 177 E HN 0.398 nan 8.360 nan 0.000 0.510 178 F N -0.672 119.279 119.950 0.003 0.000 2.819 178 F HA 0.314 4.843 4.527 0.003 0.000 0.325 178 F C 0.658 176.460 175.800 0.002 0.000 1.041 178 F CA -0.214 57.787 58.000 0.002 0.000 1.184 178 F CB 1.149 40.150 39.000 0.003 0.000 1.019 178 F HN -0.196 nan 8.300 nan 0.000 0.590 179 I N 0.117 120.781 120.570 0.156 0.000 2.436 179 I HA 0.346 4.517 4.170 0.002 0.000 0.289 179 I C -0.350 175.798 176.117 0.052 0.000 1.010 179 I CA -0.309 61.049 61.300 0.096 0.000 1.098 179 I CB 1.751 39.805 38.000 0.090 0.000 1.266 179 I HN -0.140 nan 8.210 nan 0.000 0.434 180 S N 3.647 119.370 115.700 0.037 0.000 2.704 180 S HA 0.291 4.762 4.470 0.002 0.000 0.305 180 S C -0.482 174.133 174.600 0.026 0.000 1.107 180 S CA -0.731 57.482 58.200 0.022 0.000 0.993 180 S CB 1.741 64.949 63.200 0.012 0.000 1.110 180 S HN 0.665 nan 8.310 nan 0.000 0.534 181 E N 0.068 120.281 120.200 0.020 0.000 2.465 181 E HA 0.322 4.673 4.350 0.002 0.000 0.260 181 E C 1.016 177.633 176.600 0.028 0.000 0.980 181 E CA 0.884 57.298 56.400 0.023 0.000 0.927 181 E CB -0.262 29.448 29.700 0.017 0.000 0.934 181 E HN 0.874 nan 8.360 nan 0.000 0.459 182 G N 3.744 112.568 108.800 0.040 0.000 2.194 182 G HA2 -0.218 3.743 3.960 0.002 0.000 0.236 182 G HA3 -0.218 3.743 3.960 0.002 0.000 0.236 182 G C -0.189 174.751 174.900 0.066 0.000 0.987 182 G CA 0.083 45.215 45.100 0.054 0.000 0.635 182 G HN 0.654 nan 8.290 nan 0.000 0.520 183 D N 0.167 120.597 120.400 0.049 0.000 2.357 183 D HA 0.503 5.144 4.640 0.002 0.000 0.242 183 D C 0.535 176.854 176.300 0.031 0.000 1.153 183 D CA 0.064 54.088 54.000 0.040 0.000 0.918 183 D CB 0.842 41.662 40.800 0.034 0.000 1.181 183 D HN 0.144 nan 8.370 nan 0.000 0.435 184 I N 1.255 121.828 120.570 0.005 0.000 2.307 184 I HA 0.376 4.548 4.170 0.002 0.000 0.289 184 I C 0.157 176.254 176.117 -0.034 0.000 1.021 184 I CA -0.363 60.911 61.300 -0.043 0.000 1.224 184 I CB 1.098 39.044 38.000 -0.090 0.000 1.376 184 I HN 0.235 nan 8.210 nan 0.000 0.470 185 A N 7.583 130.384 122.820 -0.030 0.000 2.318 185 A HA 0.825 5.146 4.320 0.002 0.000 0.324 185 A C -0.388 177.181 177.584 -0.024 0.000 1.170 185 A CA -0.509 51.519 52.037 -0.015 0.000 0.810 185 A CB 0.575 19.575 19.000 0.001 0.000 1.198 185 A HN 0.628 nan 8.150 nan 0.000 0.484 186 I N 2.526 123.086 120.570 -0.018 0.000 2.330 186 I HA 0.515 4.686 4.170 0.002 0.000 0.286 186 I C 0.485 176.602 176.117 -0.000 0.000 1.025 186 I CA -0.034 61.258 61.300 -0.013 0.000 1.197 186 I CB 1.302 39.295 38.000 -0.012 0.000 1.358 186 I HN 0.714 nan 8.210 nan 0.000 0.467 187 A N 4.693 127.516 122.820 0.005 0.000 2.386 187 A HA 0.919 5.240 4.320 0.002 0.000 0.308 187 A C 0.128 177.728 177.584 0.026 0.000 1.128 187 A CA -0.448 51.596 52.037 0.011 0.000 0.789 187 A CB 1.378 20.383 19.000 0.008 0.000 1.325 187 A HN 0.687 nan 8.150 nan 0.000 0.437 188 G N -1.027 107.790 108.800 0.027 0.000 2.574 188 G HA2 0.398 4.359 3.960 0.002 0.000 0.248 188 G HA3 0.398 4.359 3.960 0.002 0.000 0.248 188 G C -0.220 174.702 174.900 0.037 0.000 1.422 188 G CA 0.302 45.430 45.100 0.047 0.000 1.051 188 G HN 0.617 nan 8.290 nan 0.000 0.560 189 D N -0.421 119.989 120.400 0.016 0.000 2.519 189 D HA 0.065 4.706 4.640 0.002 0.000 0.238 189 D C 0.356 176.622 176.300 -0.056 0.000 1.192 189 D CA -0.171 53.805 54.000 -0.040 0.000 0.835 189 D CB -0.261 40.383 40.800 -0.260 0.000 0.975 189 D HN 0.151 nan 8.370 nan 0.000 0.490 190 R N -0.089 120.395 120.500 -0.027 0.000 2.265 190 R HA 0.507 4.848 4.340 0.002 0.000 0.328 190 R C 0.968 177.260 176.300 -0.013 0.000 0.969 190 R CA -0.340 55.744 56.100 -0.026 0.000 0.832 190 R CB 1.730 32.017 30.300 -0.021 0.000 1.139 190 R HN -0.031 nan 8.270 nan 0.000 0.457 191 A N 3.240 126.051 122.820 -0.015 0.000 1.978 191 A HA -0.205 4.116 4.320 0.002 0.000 0.220 191 A C 1.545 179.127 177.584 -0.003 0.000 1.170 191 A CA 1.468 53.501 52.037 -0.007 0.000 0.636 191 A CB -0.064 18.931 19.000 -0.008 0.000 0.810 191 A HN 0.739 nan 8.150 nan 0.000 0.448 192 E N -0.066 120.131 120.200 -0.005 0.000 2.047 192 E HA -0.108 4.243 4.350 0.002 0.000 0.191 192 E C 1.884 178.485 176.600 0.001 0.000 0.987 192 E CA 1.099 57.498 56.400 -0.002 0.000 0.799 192 E CB -0.213 29.485 29.700 -0.004 0.000 0.752 192 E HN 0.526 nan 8.360 nan 0.000 0.449 193 I N 1.280 121.849 120.570 -0.001 0.000 2.179 193 I HA -0.284 3.887 4.170 0.002 0.000 0.242 193 I C 2.169 178.290 176.117 0.006 0.000 1.088 193 I CA 1.579 62.880 61.300 0.002 0.000 1.357 193 I CB -1.305 36.694 38.000 -0.001 0.000 1.051 193 I HN 0.222 nan 8.210 nan 0.000 0.409 194 Q N 0.664 120.467 119.800 0.005 0.000 2.096 194 Q HA -0.151 4.190 4.340 0.002 0.000 0.204 194 Q C 2.412 178.417 176.000 0.009 0.000 0.982 194 Q CA 1.923 57.730 55.803 0.008 0.000 0.850 194 Q CB -0.333 28.409 28.738 0.008 0.000 0.901 194 Q HN 0.561 nan 8.270 nan 0.000 0.422 195 A N 1.089 123.913 122.820 0.008 0.000 1.898 195 A HA -0.238 4.083 4.320 0.002 0.000 0.216 195 A C 2.001 179.591 177.584 0.011 0.000 1.181 195 A CA 1.673 53.715 52.037 0.009 0.000 0.620 195 A CB -0.423 18.581 19.000 0.007 0.000 0.819 195 A HN 0.315 nan 8.150 nan 0.000 0.442 196 E N 0.262 120.469 120.200 0.012 0.000 2.072 196 E HA -0.101 4.250 4.350 0.002 0.000 0.191 196 E C 1.791 178.402 176.600 0.019 0.000 0.985 196 E CA 1.145 57.555 56.400 0.015 0.000 0.801 196 E CB -0.428 29.282 29.700 0.017 0.000 0.750 196 E HN 0.587 nan 8.360 nan 0.000 0.452 197 L N 0.054 121.287 121.223 0.018 0.000 2.083 197 L HA -0.137 4.204 4.340 0.002 0.000 0.209 197 L C 2.448 179.330 176.870 0.020 0.000 1.083 197 L CA 0.932 55.785 54.840 0.020 0.000 0.752 197 L CB -0.379 41.690 42.059 0.016 0.000 0.899 197 L HN 0.217 nan 8.230 nan 0.000 0.433 198 I N -0.242 120.339 120.570 0.017 0.000 2.179 198 I HA -0.296 3.875 4.170 0.002 0.000 0.242 198 I C 2.616 178.744 176.117 0.018 0.000 1.088 198 I CA 1.400 62.711 61.300 0.018 0.000 1.357 198 I CB -0.225 37.785 38.000 0.015 0.000 1.051 198 I HN 0.297 nan 8.210 nan 0.000 0.409 199 E N 1.060 121.270 120.200 0.016 0.000 2.204 199 E HA -0.199 4.152 4.350 0.002 0.000 0.195 199 E C 2.153 178.763 176.600 0.017 0.000 0.990 199 E CA 0.925 57.334 56.400 0.015 0.000 0.821 199 E CB 0.032 29.741 29.700 0.014 0.000 0.750 199 E HN 0.479 nan 8.360 nan 0.000 0.477 200 L N 0.213 121.448 121.223 0.020 0.000 2.554 200 L HA 0.049 4.390 4.340 0.002 0.000 0.226 200 L C 0.306 177.190 176.870 0.023 0.000 1.137 200 L CA 0.376 55.230 54.840 0.022 0.000 0.863 200 L CB -0.068 42.007 42.059 0.027 0.000 0.985 200 L HN 0.052 nan 8.230 nan 0.000 0.451 201 K N 0.050 120.464 120.400 0.024 0.000 3.239 201 K HA -0.117 4.205 4.320 0.002 0.000 0.270 201 K C -0.053 176.568 176.600 0.034 0.000 1.083 201 K CA 0.312 56.615 56.287 0.027 0.000 0.782 201 K CB -2.217 30.296 32.500 0.022 0.000 1.290 201 K HN 0.271 nan 8.250 nan 0.000 0.474 202 V N -1.073 118.862 119.914 0.035 0.000 2.999 202 V HA 0.092 4.213 4.120 0.002 0.000 0.307 202 V C 1.637 177.769 176.094 0.063 0.000 1.084 202 V CA 0.670 62.995 62.300 0.042 0.000 1.155 202 V CB 1.838 33.678 31.823 0.029 0.000 0.975 202 V HN 0.459 nan 8.190 nan 0.000 0.490 203 S N 2.720 118.479 115.700 0.097 0.000 2.470 203 S HA 0.252 4.723 4.470 0.002 0.000 0.225 203 S C 0.192 174.916 174.600 0.205 0.000 1.006 203 S CA 0.526 58.834 58.200 0.180 0.000 0.934 203 S CB -0.223 63.139 63.200 0.271 0.000 0.778 203 S HN 1.128 nan 8.310 nan 0.000 0.517 204 L N 0.740 121.999 121.223 0.060 0.000 2.588 204 L HA 0.652 4.993 4.340 0.002 0.000 0.263 204 L C -1.824 175.007 176.870 -0.066 0.000 0.935 204 L CA -0.805 53.996 54.840 -0.066 0.000 0.891 204 L CB 2.074 43.903 42.059 -0.383 0.000 1.318 204 L HN 0.233 nan 8.230 nan 0.000 0.409 205 L N 6.199 127.395 121.223 -0.045 0.000 2.287 205 L HA 0.665 5.007 4.340 0.002 0.000 0.287 205 L C -1.138 175.704 176.870 -0.046 0.000 1.022 205 L CA -0.028 54.792 54.840 -0.033 0.000 0.814 205 L CB 1.129 43.183 42.059 -0.008 0.000 1.217 205 L HN 0.550 nan 8.230 nan 0.000 0.420 206 I N 6.206 126.748 120.570 -0.047 0.000 2.354 206 I HA 0.362 4.533 4.170 0.002 0.000 0.286 206 I C -0.688 175.421 176.117 -0.014 0.000 1.007 206 I CA -0.800 60.474 61.300 -0.043 0.000 1.167 206 I CB 1.687 39.652 38.000 -0.059 0.000 1.320 206 I HN 0.252 nan 8.210 nan 0.000 0.458 207 V N 5.377 125.289 119.914 -0.004 0.000 2.427 207 V HA 0.365 4.486 4.120 0.002 0.000 0.286 207 V C 0.656 176.762 176.094 0.021 0.000 1.034 207 V CA -0.424 61.886 62.300 0.017 0.000 0.893 207 V CB 1.800 33.639 31.823 0.026 0.000 0.982 207 V HN 0.868 nan 8.190 nan 0.000 0.452 208 T N 0.796 115.375 114.554 0.042 0.000 2.852 208 T HA 0.594 4.945 4.350 0.002 0.000 0.281 208 T C 1.207 175.918 174.700 0.018 0.000 0.993 208 T CA 0.179 62.302 62.100 0.039 0.000 0.933 208 T CB 1.240 70.144 68.868 0.059 0.000 1.187 208 T HN 1.735 nan 8.240 nan 0.000 0.559 209 G N -0.595 108.189 108.800 -0.028 0.000 2.186 209 G HA2 0.067 4.029 3.960 0.002 0.000 0.266 209 G HA3 0.067 4.029 3.960 0.002 0.000 0.266 209 G C 1.240 175.870 174.900 -0.450 0.000 0.982 209 G CA 0.791 45.790 45.100 -0.168 0.000 0.670 209 G HN 2.368 nan 8.290 nan 0.000 0.533 210 G N -1.561 107.071 108.800 -0.281 0.000 2.184 210 G HA2 -0.310 3.651 3.960 0.002 0.000 0.264 210 G HA3 -0.310 3.651 3.960 0.002 0.000 0.264 210 G C 0.181 174.932 174.900 -0.248 0.000 0.975 210 G CA 1.014 45.955 45.100 -0.265 0.000 0.642 210 G HN 1.412 nan 8.290 nan 0.000 0.536 211 H N 1.695 120.756 119.070 -0.015 0.000 3.045 211 H HA 0.403 4.960 4.556 0.002 0.000 0.254 211 H C 0.795 176.117 175.328 -0.010 0.000 1.747 211 H CA 0.249 56.291 56.048 -0.010 0.000 1.444 211 H CB -0.005 29.753 29.762 -0.006 0.000 1.778 211 H HN 0.165 nan 8.280 nan 0.000 0.544 212 T N 5.227 119.824 114.554 0.071 0.000 2.819 212 T HA -0.040 4.311 4.350 0.002 0.000 0.282 212 T C -1.727 173.003 174.700 0.050 0.000 1.013 212 T CA -0.846 61.279 62.100 0.041 0.000 1.159 212 T CB 0.266 69.147 68.868 0.022 0.000 1.007 212 T HN 0.471 nan 8.240 nan 0.000 0.514 213 P HA 0.158 nan 4.420 nan 0.000 0.272 213 P C 0.051 177.362 177.300 0.019 0.000 1.230 213 P CA -0.577 62.539 63.100 0.027 0.000 0.788 213 P CB 0.414 32.126 31.700 0.020 0.000 0.949 214 S N 0.861 116.569 115.700 0.013 0.000 2.569 214 S HA 0.034 4.505 4.470 0.002 0.000 0.274 214 S C 1.276 175.881 174.600 0.008 0.000 1.353 214 S CA -0.209 57.996 58.200 0.009 0.000 1.023 214 S CB 0.396 63.599 63.200 0.004 0.000 0.876 214 S HN 0.360 nan 8.310 nan 0.000 0.540 215 K N 1.317 121.721 120.400 0.007 0.000 2.113 215 K HA -0.175 4.146 4.320 0.002 0.000 0.208 215 K C 2.767 179.371 176.600 0.006 0.000 1.047 215 K CA 1.828 58.119 56.287 0.007 0.000 0.928 215 K CB -0.839 31.665 32.500 0.006 0.000 0.716 215 K HN 0.883 nan 8.250 nan 0.000 0.446 216 E N 1.326 121.529 120.200 0.005 0.000 2.051 216 E HA -0.176 4.175 4.350 0.002 0.000 0.192 216 E C 1.790 178.394 176.600 0.006 0.000 0.991 216 E CA 1.421 57.824 56.400 0.005 0.000 0.799 216 E CB -0.537 29.165 29.700 0.003 0.000 0.748 216 E HN 0.113 nan 8.360 nan 0.000 0.449 217 I N 0.704 121.278 120.570 0.006 0.000 2.226 217 I HA -0.157 4.014 4.170 0.002 0.000 0.245 217 I C 2.725 178.848 176.117 0.009 0.000 1.100 217 I CA 1.041 62.346 61.300 0.008 0.000 1.374 217 I CB -0.922 37.083 38.000 0.008 0.000 1.057 217 I HN 0.308 nan 8.210 nan 0.000 0.413 218 I N 0.528 121.104 120.570 0.010 0.000 2.226 218 I HA -0.287 3.884 4.170 0.002 0.000 0.245 218 I C 2.369 178.492 176.117 0.010 0.000 1.100 218 I CA 1.355 62.661 61.300 0.010 0.000 1.374 218 I CB -0.350 37.656 38.000 0.010 0.000 1.057 218 I HN 0.282 nan 8.210 nan 0.000 0.413 219 E N 0.449 120.654 120.200 0.009 0.000 2.150 219 E HA -0.223 4.128 4.350 0.002 0.000 0.193 219 E C 2.119 178.724 176.600 0.009 0.000 0.985 219 E CA 0.843 57.248 56.400 0.008 0.000 0.814 219 E CB -0.024 29.680 29.700 0.007 0.000 0.752 219 E HN 0.292 nan 8.360 nan 0.000 0.466 220 L N 0.542 121.770 121.223 0.009 0.000 2.141 220 L HA -0.111 4.230 4.340 0.002 0.000 0.209 220 L C 2.137 179.014 176.870 0.012 0.000 1.094 220 L CA 1.529 56.374 54.840 0.010 0.000 0.763 220 L CB -0.272 41.793 42.059 0.009 0.000 0.908 220 L HN 0.031 nan 8.230 nan 0.000 0.437 221 A N -1.115 121.713 122.820 0.013 0.000 1.897 221 A HA -0.184 4.138 4.320 0.002 0.000 0.215 221 A C 2.275 179.869 177.584 0.017 0.000 1.181 221 A CA 1.535 53.582 52.037 0.017 0.000 0.620 221 A CB -0.402 18.609 19.000 0.018 0.000 0.821 221 A HN 0.303 nan 8.150 nan 0.000 0.443 222 K N 0.207 120.616 120.400 0.014 0.000 2.009 222 K HA -0.161 4.160 4.320 0.002 0.000 0.210 222 K C 2.075 178.682 176.600 0.012 0.000 1.049 222 K CA 2.011 58.306 56.287 0.013 0.000 0.929 222 K CB -0.271 32.236 32.500 0.011 0.000 0.714 222 K HN 0.501 nan 8.250 nan 0.000 0.440 223 K N 0.167 120.573 120.400 0.011 0.000 2.074 223 K HA -0.136 4.186 4.320 0.002 0.000 0.209 223 K C 1.134 177.740 176.600 0.010 0.000 1.048 223 K CA 1.705 57.998 56.287 0.009 0.000 0.926 223 K CB 0.011 32.516 32.500 0.008 0.000 0.713 223 K HN 0.155 nan 8.250 nan 0.000 0.444 224 N N 0.621 119.328 118.700 0.012 0.000 2.280 224 N HA -0.006 4.735 4.740 0.002 0.000 0.192 224 N C -0.643 174.877 175.510 0.017 0.000 1.109 224 N CA 0.192 53.250 53.050 0.014 0.000 0.855 224 N CB 0.406 38.902 38.487 0.015 0.000 0.974 224 N HN 0.191 nan 8.380 nan 0.000 0.482 225 N N 1.074 119.785 118.700 0.018 0.000 2.756 225 N HA -0.151 4.590 4.740 0.002 0.000 0.248 225 N C -0.939 174.590 175.510 0.032 0.000 1.062 225 N CA 0.642 53.705 53.050 0.022 0.000 0.696 225 N CB -1.234 37.263 38.487 0.016 0.000 0.946 225 N HN 0.272 nan 8.380 nan 0.000 0.548 226 I N 0.842 121.433 120.570 0.035 0.000 2.331 226 I HA 0.158 4.329 4.170 0.002 0.000 0.292 226 I C 1.096 177.244 176.117 0.053 0.000 0.998 226 I CA -0.163 61.165 61.300 0.046 0.000 1.267 226 I CB 1.056 39.077 38.000 0.036 0.000 1.386 226 I HN -0.104 nan 8.210 nan 0.000 0.476 227 T N 6.099 120.703 114.554 0.083 0.000 2.834 227 T HA 0.384 4.735 4.350 0.002 0.000 0.298 227 T C 0.198 174.921 174.700 0.038 0.000 0.966 227 T CA -0.143 62.008 62.100 0.085 0.000 1.141 227 T CB 0.860 69.831 68.868 0.171 0.000 0.905 227 T HN 0.314 nan 8.240 nan 0.000 0.535 228 V N 5.623 125.550 119.914 0.022 0.000 2.638 228 V HA 0.667 4.788 4.120 0.002 0.000 0.306 228 V C -0.091 176.000 176.094 -0.005 0.000 1.052 228 V CA -0.921 61.380 62.300 0.003 0.000 0.885 228 V CB 1.579 33.408 31.823 0.009 0.000 0.999 228 V HN 0.868 nan 8.190 nan 0.000 0.424 229 I N 0.926 121.484 120.570 -0.021 0.000 2.969 229 I HA 0.840 5.011 4.170 0.002 0.000 0.307 229 I C -0.717 175.388 176.117 -0.019 0.000 1.149 229 I CA -0.487 60.801 61.300 -0.021 0.000 1.008 229 I CB 2.918 40.897 38.000 -0.035 0.000 1.232 229 I HN 0.470 nan 8.210 nan 0.000 0.435 230 T N 1.930 116.473 114.554 -0.018 0.000 2.824 230 T HA 0.477 4.828 4.350 0.002 0.000 0.282 230 T C -0.343 174.335 174.700 -0.036 0.000 0.993 230 T CA -0.440 61.647 62.100 -0.021 0.000 0.967 230 T CB 1.590 70.447 68.868 -0.018 0.000 0.960 230 T HN 0.792 nan 8.240 nan 0.000 0.441 231 T N 2.881 117.412 114.554 -0.039 0.000 2.888 231 T HA 0.491 4.843 4.350 0.002 0.000 0.284 231 T C -1.736 172.886 174.700 -0.130 0.000 1.017 231 T CA -2.515 59.547 62.100 -0.063 0.000 1.022 231 T CB 1.370 70.253 68.868 0.025 0.000 1.013 231 T HN 0.212 nan 8.240 nan 0.000 0.465 232 P HA 0.040 nan 4.420 nan 0.000 0.231 232 P C 0.258 177.425 177.300 -0.220 0.000 1.168 232 P CA 0.505 63.442 63.100 -0.271 0.000 0.779 232 P CB -0.033 31.474 31.700 -0.322 0.000 0.844 233 H N 1.380 120.430 119.070 -0.034 0.000 2.745 233 H HA 0.078 4.635 4.556 0.002 0.000 0.373 233 H C 0.690 176.016 175.328 -0.004 0.000 1.226 233 H CA 0.181 56.220 56.048 -0.016 0.000 1.435 233 H CB 0.321 30.072 29.762 -0.019 0.000 1.461 233 H HN 0.207 nan 8.280 nan 0.000 0.616 234 D N -0.511 119.991 120.400 0.170 0.000 2.383 234 D HA 0.026 4.667 4.640 0.002 0.000 0.248 234 D C 0.727 177.097 176.300 0.116 0.000 1.170 234 D CA -0.552 53.523 54.000 0.124 0.000 0.977 234 D CB 0.570 41.446 40.800 0.128 0.000 1.120 234 D HN 0.308 nan 8.370 nan 0.000 0.481 235 S N -0.375 115.387 115.700 0.104 0.000 2.370 235 S HA -0.169 4.302 4.470 0.002 0.000 0.226 235 S C 1.457 176.121 174.600 0.107 0.000 1.033 235 S CA 0.946 59.196 58.200 0.084 0.000 1.011 235 S CB -0.678 62.568 63.200 0.076 0.000 0.852 235 S HN 0.565 nan 8.310 nan 0.000 0.457 236 F N 2.790 122.741 119.950 0.002 0.000 2.069 236 F HA -0.173 4.353 4.527 -0.002 0.000 0.298 236 F C 2.424 178.215 175.800 -0.014 0.000 1.113 236 F CA 1.824 59.821 58.000 -0.004 0.000 1.214 236 F CB -1.199 37.801 39.000 0.000 0.000 0.978 236 F HN 0.098 nan 8.300 nan 0.000 0.474 237 T N 0.726 115.209 114.554 -0.119 0.000 2.746 237 T HA -0.117 4.234 4.350 0.002 0.000 0.267 237 T C 2.207 176.728 174.700 -0.298 0.000 1.039 237 T CA 1.456 63.377 62.100 -0.299 0.000 1.142 237 T CB -0.860 67.946 68.868 -0.103 0.000 0.866 237 T HN 0.375 nan 8.240 nan 0.000 0.444 238 A N 1.243 123.976 122.820 -0.145 0.000 1.969 238 A HA -0.057 4.264 4.320 0.002 0.000 0.218 238 A C 2.564 180.064 177.584 -0.139 0.000 1.169 238 A CA 1.726 53.697 52.037 -0.110 0.000 0.635 238 A CB -0.671 18.323 19.000 -0.010 0.000 0.810 238 A HN 0.444 nan 8.150 nan 0.000 0.445 239 S N -0.370 115.239 115.700 -0.153 0.000 2.383 239 S HA -0.118 4.354 4.470 0.002 0.000 0.227 239 S C 2.018 176.495 174.600 -0.206 0.000 1.026 239 S CA 1.262 59.373 58.200 -0.150 0.000 0.981 239 S CB -0.253 62.886 63.200 -0.101 0.000 0.818 239 S HN 0.631 nan 8.310 nan 0.000 0.472 240 R N 0.493 120.811 120.500 -0.304 0.000 2.115 240 R HA 0.145 4.486 4.340 0.002 0.000 0.226 240 R C 2.045 178.257 176.300 -0.146 0.000 1.100 240 R CA 0.733 56.691 56.100 -0.236 0.000 0.980 240 R CB -0.288 29.804 30.300 -0.347 0.000 0.875 240 R HN 0.343 nan 8.270 nan 0.000 0.445 241 L N 0.090 121.202 121.223 -0.185 0.000 2.127 241 L HA -0.041 4.300 4.340 0.002 0.000 0.203 241 L C 2.351 179.158 176.870 -0.104 0.000 1.080 241 L CA 0.625 55.380 54.840 -0.141 0.000 0.768 241 L CB -0.194 41.747 42.059 -0.197 0.000 0.924 241 L HN 0.143 nan 8.230 nan 0.000 0.444 242 I N -0.390 120.109 120.570 -0.118 0.000 2.399 242 I HA -0.290 3.882 4.170 0.002 0.000 0.254 242 I C 2.042 178.102 176.117 -0.094 0.000 1.146 242 I CA 1.025 62.266 61.300 -0.098 0.000 1.412 242 I CB 0.196 38.133 38.000 -0.104 0.000 1.076 242 I HN -0.021 nan 8.210 nan 0.000 0.432 243 V N 0.489 120.327 119.914 -0.127 0.000 3.141 243 V HA -0.208 3.913 4.120 0.002 0.000 0.265 243 V C 2.021 178.075 176.094 -0.067 0.000 1.126 243 V CA 1.302 63.524 62.300 -0.129 0.000 1.141 243 V CB -0.697 30.983 31.823 -0.238 0.000 0.743 243 V HN 0.524 nan 8.190 nan 0.000 0.492 244 Q N -0.485 119.291 119.800 -0.040 0.000 2.488 244 Q HA -0.067 4.274 4.340 0.002 0.000 0.211 244 Q C 2.219 178.226 176.000 0.012 0.000 0.967 244 Q CA 1.011 56.814 55.803 0.001 0.000 0.926 244 Q CB -0.071 28.673 28.738 0.011 0.000 0.992 244 Q HN 0.581 nan 8.270 nan 0.000 0.506 245 S N 0.366 116.062 115.700 -0.006 0.000 2.461 245 S HA -0.020 4.451 4.470 0.002 0.000 0.228 245 S C 0.565 175.173 174.600 0.014 0.000 1.005 245 S CA 0.101 58.303 58.200 0.004 0.000 0.942 245 S CB 0.065 63.258 63.200 -0.013 0.000 0.776 245 S HN 0.184 nan 8.310 nan 0.000 0.514 246 L N 3.476 124.704 121.223 0.009 0.000 2.514 246 L HA 0.151 4.492 4.340 0.002 0.000 0.280 246 L C -2.056 174.845 176.870 0.051 0.000 1.223 246 L CA -1.431 53.419 54.840 0.018 0.000 0.864 246 L CB -0.486 41.596 42.059 0.039 0.000 1.118 246 L HN 0.042 nan 8.230 nan 0.000 0.494 247 P HA 0.067 nan 4.420 nan 0.000 0.275 247 P C 1.006 178.366 177.300 0.099 0.000 1.228 247 P CA -0.390 62.752 63.100 0.070 0.000 0.786 247 P CB 0.900 32.635 31.700 0.059 0.000 0.927 248 V N 0.297 120.258 119.914 0.078 0.000 2.469 248 V HA -0.243 3.878 4.120 0.002 0.000 0.251 248 V C 1.775 177.912 176.094 0.072 0.000 1.064 248 V CA 2.404 64.748 62.300 0.072 0.000 1.066 248 V CB -1.679 30.176 31.823 0.054 0.000 0.667 248 V HN 0.537 nan 8.190 nan 0.000 0.461 249 D N -0.635 119.811 120.400 0.077 0.000 2.264 249 D HA -0.259 4.382 4.640 0.002 0.000 0.208 249 D C 1.944 178.300 176.300 0.093 0.000 0.966 249 D CA 1.385 55.425 54.000 0.066 0.000 0.864 249 D CB -0.692 40.142 40.800 0.058 0.000 0.933 249 D HN 0.600 nan 8.370 nan 0.000 0.499 250 Y N 0.576 120.878 120.300 0.004 0.000 2.516 250 Y HA 0.068 4.618 4.550 0.001 0.000 0.291 250 Y C 1.826 177.725 175.900 -0.001 0.000 1.131 250 Y CA 0.704 58.805 58.100 0.001 0.000 1.281 250 Y CB 0.360 38.821 38.460 0.002 0.000 1.013 250 Y HN -0.100 nan 8.280 nan 0.000 0.554 251 V N 0.786 120.686 119.914 -0.023 0.000 3.570 251 V HA 0.017 4.138 4.120 0.002 0.000 0.257 251 V C 0.924 176.979 176.094 -0.065 0.000 1.272 251 V CA 0.540 62.799 62.300 -0.069 0.000 1.079 251 V CB -0.107 31.736 31.823 0.034 0.000 0.829 251 V HN 0.305 nan 8.190 nan 0.000 0.454 252 M N -0.083 119.492 119.600 -0.041 0.000 2.226 252 M HA 0.332 4.813 4.480 0.002 0.000 0.324 252 M C 0.097 176.357 176.300 -0.066 0.000 1.112 252 M CA 0.450 55.725 55.300 -0.041 0.000 1.176 252 M CB 0.088 32.674 32.600 -0.023 0.000 1.430 252 M HN -0.006 nan 8.290 nan 0.000 0.462 253 T N 2.229 116.738 114.554 -0.075 0.000 2.851 253 T HA 0.206 4.558 4.350 0.002 0.000 0.298 253 T C 0.671 175.326 174.700 -0.075 0.000 0.977 253 T CA -0.354 61.694 62.100 -0.086 0.000 1.126 253 T CB 0.935 69.730 68.868 -0.122 0.000 0.916 253 T HN 0.691 nan 8.240 nan 0.000 0.529 254 K N 1.066 121.429 120.400 -0.061 0.000 2.399 254 K HA 0.116 4.437 4.320 0.002 0.000 0.196 254 K C -0.033 176.545 176.600 -0.036 0.000 1.117 254 K CA 0.058 56.320 56.287 -0.043 0.000 0.965 254 K CB 0.619 33.099 32.500 -0.033 0.000 0.983 254 K HN 0.561 nan 8.250 nan 0.000 0.531 255 D N 1.745 122.122 120.400 -0.038 0.000 2.193 255 D HA 0.137 4.778 4.640 0.002 0.000 0.249 255 D C -0.261 176.027 176.300 -0.020 0.000 1.034 255 D CA -0.203 53.784 54.000 -0.022 0.000 0.902 255 D CB 1.060 41.852 40.800 -0.014 0.000 1.182 255 D HN 0.011 nan 8.370 nan 0.000 0.436 256 N N 0.886 119.586 118.700 0.000 0.000 2.738 256 N HA -0.184 4.557 4.740 0.002 0.000 0.249 256 N C -0.508 175.008 175.510 0.010 0.000 1.047 256 N CA 0.375 53.438 53.050 0.022 0.000 0.707 256 N CB -1.284 37.230 38.487 0.044 0.000 0.937 256 N HN 0.464 nan 8.380 nan 0.000 0.545 257 L N 0.575 121.792 121.223 -0.010 0.000 2.418 257 L HA 0.188 4.529 4.340 0.002 0.000 0.274 257 L C 0.794 177.683 176.870 0.031 0.000 1.135 257 L CA -0.308 54.511 54.840 -0.036 0.000 0.870 257 L CB 0.791 42.832 42.059 -0.030 0.000 1.154 257 L HN -0.120 nan 8.230 nan 0.000 0.462 258 V N 4.146 124.098 119.914 0.062 0.000 2.339 258 V HA 0.444 4.565 4.120 0.002 0.000 0.261 258 V C 0.651 176.887 176.094 0.237 0.000 1.058 258 V CA -0.270 62.156 62.300 0.209 0.000 0.897 258 V CB 0.712 32.785 31.823 0.417 0.000 1.052 258 V HN 0.879 nan 8.190 nan 0.000 0.480 259 A N 5.045 127.960 122.820 0.159 0.000 2.288 259 A HA 0.939 5.260 4.320 0.002 0.000 0.328 259 A C -0.714 176.941 177.584 0.118 0.000 1.123 259 A CA -0.647 51.472 52.037 0.137 0.000 0.861 259 A CB 1.897 20.945 19.000 0.081 0.000 1.272 259 A HN 0.547 nan 8.150 nan 0.000 0.490 260 V N 0.354 120.326 119.914 0.097 0.000 2.789 260 V HA 0.488 4.609 4.120 0.002 0.000 0.311 260 V C -0.009 176.109 176.094 0.039 0.000 1.073 260 V CA -0.439 61.895 62.300 0.056 0.000 0.921 260 V CB 2.371 34.222 31.823 0.046 0.000 1.009 260 V HN 0.962 nan 8.190 nan 0.000 0.426 261 S N 1.634 117.348 115.700 0.024 0.000 2.585 261 S HA 0.235 4.706 4.470 0.002 0.000 0.277 261 S C 1.392 175.997 174.600 0.009 0.000 1.241 261 S CA 0.085 58.295 58.200 0.017 0.000 1.041 261 S CB 1.629 64.838 63.200 0.015 0.000 0.987 261 S HN 1.012 nan 8.310 nan 0.000 0.512 262 T N -0.268 114.290 114.554 0.006 0.000 2.822 262 T HA -0.171 4.181 4.350 0.002 0.000 0.270 262 T C 0.356 175.054 174.700 -0.002 0.000 1.064 262 T CA 1.661 63.760 62.100 -0.001 0.000 1.131 262 T CB -0.369 68.496 68.868 -0.003 0.000 0.858 262 T HN 0.528 nan 8.240 nan 0.000 0.483 263 D N 0.773 121.173 120.400 0.001 0.000 2.369 263 D HA 0.181 4.822 4.640 0.002 0.000 0.211 263 D C -0.181 176.118 176.300 -0.002 0.000 1.077 263 D CA -0.240 53.759 54.000 -0.001 0.000 0.842 263 D CB 0.015 40.816 40.800 0.001 0.000 0.947 263 D HN 0.361 nan 8.370 nan 0.000 0.509 264 D N 0.624 121.023 120.400 -0.002 0.000 2.372 264 D HA 0.078 4.719 4.640 0.002 0.000 0.243 264 D C 0.603 176.898 176.300 -0.009 0.000 1.121 264 D CA -0.054 53.943 54.000 -0.005 0.000 0.898 264 D CB 1.021 41.817 40.800 -0.006 0.000 1.202 264 D HN 0.062 nan 8.370 nan 0.000 0.428 265 L N 2.245 123.462 121.223 -0.010 0.000 2.410 265 L HA -0.008 4.333 4.340 0.002 0.000 0.273 265 L C 1.867 178.727 176.870 -0.017 0.000 1.152 265 L CA -0.603 54.230 54.840 -0.012 0.000 0.855 265 L CB 0.910 42.963 42.059 -0.011 0.000 1.129 265 L HN 0.255 nan 8.230 nan 0.000 0.463 266 V N 2.908 122.813 119.914 -0.016 0.000 2.317 266 V HA -0.345 3.777 4.120 0.002 0.000 0.251 266 V C 2.807 178.886 176.094 -0.025 0.000 1.065 266 V CA 2.482 64.770 62.300 -0.019 0.000 1.049 266 V CB -0.908 30.905 31.823 -0.016 0.000 0.651 266 V HN 1.044 nan 8.190 nan 0.000 0.450 267 E N -0.598 119.589 120.200 -0.021 0.000 2.204 267 E HA -0.292 4.059 4.350 0.002 0.000 0.195 267 E C 1.726 178.311 176.600 -0.025 0.000 0.990 267 E CA 1.575 57.962 56.400 -0.022 0.000 0.821 267 E CB -0.514 29.176 29.700 -0.017 0.000 0.750 267 E HN 0.759 nan 8.360 nan 0.000 0.477 268 D N -0.297 120.088 120.400 -0.025 0.000 2.120 268 D HA -0.040 4.601 4.640 0.002 0.000 0.202 268 D C 2.100 178.375 176.300 -0.042 0.000 0.972 268 D CA 1.165 55.149 54.000 -0.027 0.000 0.837 268 D CB -0.238 40.551 40.800 -0.019 0.000 0.989 268 D HN 0.295 nan 8.370 nan 0.000 0.469 269 V N 1.314 121.198 119.914 -0.050 0.000 2.332 269 V HA -0.283 3.838 4.120 0.002 0.000 0.248 269 V C 2.289 178.320 176.094 -0.106 0.000 1.055 269 V CA 1.590 63.838 62.300 -0.085 0.000 1.038 269 V CB -0.382 31.395 31.823 -0.077 0.000 0.651 269 V HN 0.199 nan 8.190 nan 0.000 0.450 270 K N -0.381 119.977 120.400 -0.071 0.000 2.015 270 K HA -0.222 4.099 4.320 0.002 0.000 0.216 270 K C 2.055 178.617 176.600 -0.063 0.000 1.052 270 K CA 2.004 58.254 56.287 -0.062 0.000 0.937 270 K CB -0.617 31.860 32.500 -0.039 0.000 0.719 270 K HN 0.354 nan 8.250 nan 0.000 0.446 271 V N 1.237 121.122 119.914 -0.049 0.000 2.231 271 V HA -0.308 3.813 4.120 0.002 0.000 0.248 271 V C 2.282 178.346 176.094 -0.050 0.000 1.054 271 V CA 2.402 64.679 62.300 -0.039 0.000 1.015 271 V CB -0.862 30.945 31.823 -0.027 0.000 0.638 271 V HN 0.461 nan 8.190 nan 0.000 0.444 272 T N -0.087 114.429 114.554 -0.063 0.000 2.653 272 T HA -0.294 4.058 4.350 0.002 0.000 0.268 272 T C 1.837 176.470 174.700 -0.111 0.000 1.035 272 T CA 2.133 64.192 62.100 -0.070 0.000 1.154 272 T CB -0.355 68.468 68.868 -0.076 0.000 0.862 272 T HN 0.323 nan 8.240 nan 0.000 0.441 273 M N 1.437 120.913 119.600 -0.207 0.000 2.279 273 M HA -0.073 4.408 4.480 0.002 0.000 0.264 273 M C 2.574 178.840 176.300 -0.058 0.000 1.062 273 M CA 1.416 56.566 55.300 -0.251 0.000 1.099 273 M CB -0.507 31.922 32.600 -0.284 0.000 1.394 273 M HN 0.379 nan 8.290 nan 0.000 0.426 274 S N -0.342 115.330 115.700 -0.047 0.000 2.522 274 S HA -0.042 4.429 4.470 0.002 0.000 0.227 274 S C 1.318 175.907 174.600 -0.018 0.000 0.986 274 S CA 0.560 58.747 58.200 -0.021 0.000 0.929 274 S CB -0.278 62.910 63.200 -0.021 0.000 0.769 274 S HN 0.505 nan 8.310 nan 0.000 0.529 275 E N 1.332 121.522 120.200 -0.016 0.000 2.216 275 E HA 0.035 4.386 4.350 0.002 0.000 0.192 275 E C 0.855 177.434 176.600 -0.035 0.000 0.988 275 E CA 1.145 57.537 56.400 -0.013 0.000 0.834 275 E CB 0.183 29.886 29.700 0.005 0.000 0.772 275 E HN 0.822 nan 8.360 nan 0.000 0.479 276 T N -2.675 111.850 114.554 -0.049 0.000 2.831 276 T HA 0.467 4.818 4.350 0.002 0.000 0.287 276 T C 0.299 174.880 174.700 -0.198 0.000 1.070 276 T CA -1.018 60.957 62.100 -0.208 0.000 1.010 276 T CB 1.758 70.390 68.868 -0.393 0.000 1.264 276 T HN -0.235 nan 8.240 nan 0.000 0.532 277 R N -0.219 120.037 120.500 -0.407 0.000 2.613 277 R HA 0.225 4.567 4.340 0.002 0.000 0.361 277 R C -0.867 175.356 176.300 -0.129 0.000 1.072 277 R CA -0.320 55.666 56.100 -0.189 0.000 1.089 277 R CB -0.461 29.756 30.300 -0.139 0.000 1.343 277 R HN 0.590 nan 8.270 nan 0.000 0.571 278 Y N 0.431 120.744 120.300 0.022 0.000 2.411 278 Y HA 0.024 4.575 4.550 0.001 0.000 0.333 278 Y C 1.976 177.803 175.900 -0.122 0.000 1.186 278 Y CA -0.186 57.818 58.100 -0.160 0.000 1.381 278 Y CB 0.520 38.692 38.460 -0.480 0.000 1.273 278 Y HN -0.092 nan 8.280 nan 0.000 0.546 279 S N 1.339 117.083 115.700 0.074 0.000 2.356 279 S HA -0.099 4.372 4.470 0.002 0.000 0.223 279 S C 0.335 174.974 174.600 0.066 0.000 1.032 279 S CA 1.116 59.356 58.200 0.067 0.000 1.005 279 S CB -0.153 63.075 63.200 0.046 0.000 0.867 279 S HN 0.646 nan 8.310 nan 0.000 0.449 280 N N -0.656 118.008 118.700 -0.061 0.000 2.262 280 N HA 0.424 5.165 4.740 0.002 0.000 0.295 280 N C -1.812 173.526 175.510 -0.286 0.000 1.161 280 N CA -0.388 52.652 53.050 -0.015 0.000 0.767 280 N CB 1.563 40.069 38.487 0.032 0.000 1.499 280 N HN 0.131 nan 8.380 nan 0.000 0.476 281 Y N 0.382 120.739 120.300 0.095 0.000 2.338 281 Y HA 0.361 4.912 4.550 0.002 0.000 0.333 281 Y C -2.027 173.900 175.900 0.045 0.000 0.968 281 Y CA -1.878 56.265 58.100 0.071 0.000 1.123 281 Y CB 2.037 40.552 38.460 0.093 0.000 1.165 281 Y HN 0.265 nan 8.280 nan 0.000 0.452 282 P HA 0.042 nan 4.420 nan 0.000 0.268 282 P C -0.549 176.804 177.300 0.088 0.000 1.205 282 P CA 0.050 63.196 63.100 0.077 0.000 0.771 282 P CB 1.506 33.228 31.700 0.036 0.000 0.858 283 V N 5.267 125.215 119.914 0.057 0.000 2.398 283 V HA 0.365 4.486 4.120 0.002 0.000 0.286 283 V C 0.622 176.729 176.094 0.023 0.000 1.026 283 V CA -0.504 61.821 62.300 0.040 0.000 0.868 283 V CB 0.935 32.770 31.823 0.020 0.000 0.982 283 V HN 0.411 nan 8.190 nan 0.000 0.443 284 I N 1.735 122.319 120.570 0.024 0.000 2.569 284 I HA 0.769 4.940 4.170 0.002 0.000 0.296 284 I C -0.197 175.925 176.117 0.009 0.000 1.028 284 I CA -0.809 60.500 61.300 0.015 0.000 1.082 284 I CB 1.967 39.985 38.000 0.029 0.000 1.264 284 I HN 0.620 nan 8.210 nan 0.000 0.429 285 D N 4.109 124.508 120.400 -0.002 0.000 2.447 285 D HA 0.052 4.693 4.640 0.002 0.000 0.265 285 D C 0.914 177.217 176.300 0.006 0.000 1.250 285 D CA -0.224 53.774 54.000 -0.003 0.000 1.046 285 D CB 0.474 41.266 40.800 -0.014 0.000 1.095 285 D HN 0.709 nan 8.370 nan 0.000 0.555 286 E N -0.251 119.952 120.200 0.005 0.000 2.418 286 E HA -0.146 4.205 4.350 0.002 0.000 0.197 286 E C -0.005 176.606 176.600 0.019 0.000 1.026 286 E CA 0.519 56.926 56.400 0.012 0.000 0.862 286 E CB -0.563 29.142 29.700 0.008 0.000 0.799 286 E HN 0.388 nan 8.360 nan 0.000 0.518 287 N N 1.320 120.028 118.700 0.014 0.000 2.276 287 N HA 0.025 4.766 4.740 0.002 0.000 0.212 287 N C -0.360 175.179 175.510 0.048 0.000 1.127 287 N CA 0.161 53.227 53.050 0.026 0.000 0.834 287 N CB -0.027 38.464 38.487 0.007 0.000 1.014 287 N HN 0.120 nan 8.380 nan 0.000 0.491 288 N N -0.024 118.705 118.700 0.048 0.000 2.800 288 N HA -0.160 4.581 4.740 0.002 0.000 0.250 288 N C -1.086 174.429 175.510 0.009 0.000 1.078 288 N CA 0.865 53.968 53.050 0.089 0.000 0.804 288 N CB -0.453 38.168 38.487 0.222 0.000 1.135 288 N HN 0.232 nan 8.380 nan 0.000 0.565 289 K N 0.135 120.485 120.400 -0.083 0.000 2.130 289 K HA 0.417 4.738 4.320 0.002 0.000 0.268 289 K C 0.015 176.570 176.600 -0.075 0.000 0.983 289 K CA -0.725 55.463 56.287 -0.164 0.000 0.893 289 K CB 1.661 34.055 32.500 -0.176 0.000 1.066 289 K HN -0.105 nan 8.250 nan 0.000 0.450 290 V N 3.139 123.011 119.914 -0.070 0.000 2.485 290 V HA -0.039 4.082 4.120 0.002 0.000 0.287 290 V C 1.216 177.291 176.094 -0.031 0.000 1.022 290 V CA 0.155 62.436 62.300 -0.031 0.000 1.067 290 V CB 0.910 32.721 31.823 -0.019 0.000 0.967 290 V HN 0.591 nan 8.190 nan 0.000 0.479 291 V N 4.093 123.996 119.914 -0.019 0.000 3.621 291 V HA 0.543 4.664 4.120 0.002 0.000 0.263 291 V C 1.022 177.106 176.094 -0.017 0.000 1.272 291 V CA 1.352 63.639 62.300 -0.021 0.000 1.080 291 V CB 0.286 32.097 31.823 -0.019 0.000 0.816 291 V HN 1.120 nan 8.190 nan 0.000 0.451 292 G N -0.033 108.762 108.800 -0.009 0.000 2.398 292 G HA2 0.382 4.343 3.960 0.002 0.000 0.251 292 G HA3 0.382 4.343 3.960 0.002 0.000 0.251 292 G C -0.804 174.102 174.900 0.011 0.000 1.277 292 G CA 0.317 45.413 45.100 -0.006 0.000 0.927 292 G HN 0.751 nan 8.290 nan 0.000 0.477 293 S N -1.161 114.549 115.700 0.016 0.000 2.596 293 S HA 0.813 5.285 4.470 0.002 0.000 0.270 293 S C -1.335 173.307 174.600 0.071 0.000 1.155 293 S CA -0.773 57.462 58.200 0.057 0.000 0.827 293 S CB 2.074 65.314 63.200 0.067 0.000 1.130 293 S HN 1.051 nan 8.310 nan 0.000 0.467 294 I N 1.231 121.899 120.570 0.164 0.000 2.689 294 I HA 0.779 4.950 4.170 0.002 0.000 0.299 294 I C 0.044 176.413 176.117 0.419 0.000 1.059 294 I CA -0.709 60.742 61.300 0.252 0.000 1.055 294 I CB 1.881 39.980 38.000 0.166 0.000 1.243 294 I HN 1.100 nan 8.210 nan 0.000 0.425 295 A N 4.990 128.153 122.820 0.572 0.000 2.430 295 A HA 0.597 4.918 4.320 0.002 0.000 0.300 295 A C 0.874 178.627 177.584 0.281 0.000 1.124 295 A CA -0.608 51.653 52.037 0.373 0.000 0.766 295 A CB 1.360 20.503 19.000 0.238 0.000 1.328 295 A HN 0.782 nan 8.150 nan 0.000 0.424 296 R N -0.430 120.200 120.500 0.218 0.000 2.174 296 R HA -0.216 4.125 4.340 0.002 0.000 0.253 296 R C 1.514 177.877 176.300 0.104 0.000 1.165 296 R CA 2.273 58.453 56.100 0.133 0.000 0.984 296 R CB -0.479 29.891 30.300 0.118 0.000 0.873 296 R HN 0.755 nan 8.270 nan 0.000 0.456 297 F N 0.405 120.321 119.950 -0.057 0.000 2.333 297 F HA -0.153 4.376 4.527 0.003 0.000 0.300 297 F C 1.283 176.985 175.800 -0.163 0.000 1.083 297 F CA 1.485 59.397 58.000 -0.147 0.000 1.395 297 F CB 0.039 38.891 39.000 -0.247 0.000 1.056 297 F HN 0.093 nan 8.300 nan 0.000 0.529 298 H N -0.131 118.984 119.070 0.075 0.000 2.533 298 H HA 0.279 4.836 4.556 0.002 0.000 0.271 298 H C 0.149 175.430 175.328 -0.078 0.000 1.000 298 H CA -0.131 55.910 56.048 -0.011 0.000 1.149 298 H CB 0.085 29.909 29.762 0.103 0.000 1.375 298 H HN 0.189 nan 8.280 nan 0.000 0.582 299 L N 0.000 121.213 121.223 -0.017 0.000 2.949 299 L HA 0.000 4.341 4.340 0.002 0.000 0.249 299 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 299 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502