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 1utb_1_B DATA FIRST_RESID 75 DATA SEQUENCE YALNTLQTAL TTRDSFDPFA STRTFNLAMT DIGEMYFMPP LMEALAQRAP DATA SEQUENCE HIQISTLRPN AGNLSEDMES GAVDLALGLL PELQTGFFQR RLFRHRYVCM DATA SEQUENCE FRKDHPSAKS PMSLKQFSEL EHVGVVALNT GHGEVDGLLE RAGIKRRMRL DATA SEQUENCE VVPHFIAIGP ILHSTDLIAT VPERFAVRCE VPFGLTTSPH PAKLPDIAIN DATA SEQUENCE LFWHAKYNRD PGNMWLRQLF VELFSEA 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 75 Y HA 0.000 nan 4.550 nan 0.000 0.201 75 Y C 0.000 175.892 175.900 -0.014 0.000 1.272 75 Y CA 0.000 58.090 58.100 -0.016 0.000 1.940 75 Y CB 0.000 38.448 38.460 -0.020 0.000 1.050 76 A N 1.039 123.852 122.820 -0.011 0.000 1.855 76 A HA 0.249 4.569 4.320 -0.000 0.000 0.215 76 A C 2.451 180.031 177.584 -0.006 0.000 1.191 76 A CA 3.422 55.454 52.037 -0.008 0.000 0.613 76 A CB -1.313 17.684 19.000 -0.006 0.000 0.829 76 A HN 1.964 nan 8.150 nan 0.000 0.442 77 L N -0.366 120.854 121.223 -0.005 0.000 2.191 77 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 77 L C 2.492 179.359 176.870 -0.005 0.000 1.103 77 L CA 2.790 57.628 54.840 -0.004 0.000 0.769 77 L CB -2.814 39.244 42.059 -0.003 0.000 0.908 77 L HN 0.832 nan 8.230 nan 0.000 0.438 78 N N -0.486 118.211 118.700 -0.006 0.000 2.135 78 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 78 N C 2.295 177.797 175.510 -0.014 0.000 1.027 78 N CA 2.881 55.926 53.050 -0.008 0.000 0.849 78 N CB -1.305 37.180 38.487 -0.004 0.000 1.002 78 N HN 0.766 nan 8.380 nan 0.000 0.425 79 T N 0.110 114.656 114.554 -0.013 0.000 2.684 79 T HA 0.216 4.566 4.350 -0.000 0.000 0.267 79 T C 2.610 177.305 174.700 -0.008 0.000 1.036 79 T CA 3.385 65.478 62.100 -0.011 0.000 1.148 79 T CB -1.090 67.775 68.868 -0.005 0.000 0.863 79 T HN 0.931 nan 8.240 nan 0.000 0.436 80 L N 0.711 121.930 121.223 -0.006 0.000 2.131 80 L HA 0.284 4.624 4.340 -0.000 0.000 0.210 80 L C 3.016 179.881 176.870 -0.008 0.000 1.092 80 L CA 2.730 57.567 54.840 -0.005 0.000 0.759 80 L CB -2.197 39.861 42.059 -0.003 0.000 0.903 80 L HN 0.810 nan 8.230 nan 0.000 0.435 81 Q N -0.684 119.110 119.800 -0.010 0.000 2.079 81 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 81 Q C 2.317 178.305 176.000 -0.021 0.000 0.974 81 Q CA 2.808 58.604 55.803 -0.013 0.000 0.840 81 Q CB -1.812 26.920 28.738 -0.011 0.000 0.898 81 Q HN 0.934 nan 8.270 nan 0.000 0.430 82 T N -0.856 113.680 114.554 -0.030 0.000 3.113 82 T HA 0.460 4.810 4.350 -0.000 0.000 0.263 82 T C 1.838 176.516 174.700 -0.038 0.000 1.143 82 T CA 1.826 63.896 62.100 -0.050 0.000 1.090 82 T CB -0.245 68.581 68.868 -0.070 0.000 0.922 82 T HN 0.771 nan 8.240 nan 0.000 0.521 83 A N -0.495 122.313 122.820 -0.020 0.000 2.259 83 A HA 0.640 4.960 4.320 -0.000 0.000 0.213 83 A C 2.294 179.874 177.584 -0.007 0.000 1.209 83 A CA 0.890 52.921 52.037 -0.011 0.000 0.910 83 A CB -0.243 18.755 19.000 -0.004 0.000 0.946 83 A HN 0.791 nan 8.150 nan 0.000 0.497 84 L N 0.027 121.245 121.223 -0.008 0.000 2.477 84 L HA 0.270 4.610 4.340 -0.000 0.000 0.220 84 L C 1.418 178.286 176.870 -0.004 0.000 1.106 84 L CA 1.407 56.245 54.840 -0.004 0.000 0.851 84 L CB -1.769 40.288 42.059 -0.003 0.000 0.994 84 L HN 0.479 nan 8.230 nan 0.000 0.462 85 T N -1.278 113.272 114.554 -0.007 0.000 2.832 85 T HA 0.373 4.723 4.350 -0.000 0.000 0.296 85 T C 0.371 175.071 174.700 -0.000 0.000 0.968 85 T CA -0.036 62.062 62.100 -0.004 0.000 1.107 85 T CB 0.021 68.884 68.868 -0.009 0.000 0.916 85 T HN 0.376 nan 8.240 nan 0.000 0.517 86 T N 3.763 118.319 114.554 0.004 0.000 2.908 86 T HA 0.167 4.517 4.350 -0.000 0.000 0.301 86 T C 0.561 175.269 174.700 0.014 0.000 1.019 86 T CA -0.086 62.019 62.100 0.009 0.000 1.152 86 T CB 0.128 69.001 68.868 0.009 0.000 0.966 86 T HN 0.512 nan 8.240 nan 0.000 0.540 87 R N 2.408 122.919 120.500 0.019 0.000 2.457 87 R HA 0.219 4.559 4.340 -0.000 0.000 0.284 87 R C -0.451 175.875 176.300 0.043 0.000 1.024 87 R CA -0.782 55.337 56.100 0.032 0.000 1.025 87 R CB 0.504 30.823 30.300 0.033 0.000 1.063 87 R HN 0.571 nan 8.270 nan 0.000 0.493 88 D N 2.273 122.709 120.400 0.059 0.000 2.339 88 D HA 0.060 4.700 4.640 -0.000 0.000 0.256 88 D C -0.079 176.276 176.300 0.092 0.000 1.214 88 D CA 0.089 54.129 54.000 0.066 0.000 0.877 88 D CB 0.774 41.617 40.800 0.073 0.000 1.111 88 D HN 0.609 nan 8.370 nan 0.000 0.478 89 S N 1.709 117.452 115.700 0.070 0.000 2.572 89 S HA 0.176 4.646 4.470 -0.000 0.000 0.267 89 S C -0.268 174.419 174.600 0.146 0.000 1.361 89 S CA -0.439 57.809 58.200 0.080 0.000 1.009 89 S CB 0.591 63.805 63.200 0.024 0.000 0.888 89 S HN 0.454 nan 8.310 nan 0.000 0.553 90 F N 1.067 120.990 119.950 -0.045 0.000 2.579 90 F HA 0.398 4.925 4.527 0.000 0.000 0.325 90 F C -1.153 174.554 175.800 -0.155 0.000 1.162 90 F CA -0.952 56.998 58.000 -0.083 0.000 0.946 90 F CB 1.697 40.663 39.000 -0.056 0.000 1.211 90 F HN 0.704 nan 8.300 nan 0.000 0.447 91 D N 8.743 128.669 120.400 -0.790 0.000 2.441 91 D HA 0.355 4.995 4.640 -0.000 0.000 0.231 91 D C -1.867 173.784 176.300 -1.082 0.000 1.073 91 D CA -2.544 51.029 54.000 -0.713 0.000 0.850 91 D CB 2.167 42.731 40.800 -0.393 0.000 1.062 91 D HN 0.223 nan 8.370 nan 0.000 0.524 92 P HA -0.140 nan 4.420 nan 0.000 0.216 92 P C 1.655 178.838 177.300 -0.196 0.000 1.150 92 P CA 0.976 63.573 63.100 -0.839 0.000 0.837 92 P CB 0.029 31.383 31.700 -0.577 0.000 0.786 93 F N -0.128 119.651 119.950 -0.285 0.000 2.234 93 F HA -0.063 4.464 4.527 0.000 0.000 0.299 93 F C 2.456 178.233 175.800 -0.039 0.000 1.087 93 F CA 0.523 58.448 58.000 -0.126 0.000 1.340 93 F CB -0.311 38.640 39.000 -0.083 0.000 1.031 93 F HN -0.014 nan 8.300 nan 0.000 0.500 94 A N -0.913 121.937 122.820 0.049 0.000 2.085 94 A HA 0.033 4.353 4.320 -0.000 0.000 0.208 94 A C 1.208 178.764 177.584 -0.047 0.000 1.191 94 A CA 0.024 52.068 52.037 0.012 0.000 0.799 94 A CB -0.428 18.536 19.000 -0.061 0.000 0.877 94 A HN 0.120 nan 8.150 nan 0.000 0.473 95 S N -0.206 115.380 115.700 -0.191 0.000 2.558 95 S HA 0.167 4.637 4.470 -0.000 0.000 0.291 95 S C 0.814 175.428 174.600 0.025 0.000 1.306 95 S CA 0.960 59.065 58.200 -0.158 0.000 1.056 95 S CB 0.453 63.452 63.200 -0.335 0.000 0.836 95 S HN 0.341 nan 8.310 nan 0.000 0.504 96 T N 3.687 118.261 114.554 0.034 0.000 3.145 96 T HA 0.199 4.549 4.350 -0.000 0.000 0.281 96 T C 0.466 175.198 174.700 0.053 0.000 1.003 96 T CA -0.448 61.688 62.100 0.060 0.000 0.901 96 T CB -0.104 68.767 68.868 0.005 0.000 1.112 96 T HN 0.739 nan 8.240 nan 0.000 0.535 97 R N 0.877 121.406 120.500 0.047 0.000 2.531 97 R HA 0.374 4.714 4.340 -0.000 0.000 0.273 97 R C -0.973 175.287 176.300 -0.068 0.000 1.070 97 R CA -0.030 56.037 56.100 -0.055 0.000 1.112 97 R CB 0.551 30.765 30.300 -0.144 0.000 1.049 97 R HN -0.014 nan 8.270 nan 0.000 0.508 98 T N 4.394 118.875 114.554 -0.120 0.000 2.743 98 T HA 0.321 4.671 4.350 -0.000 0.000 0.292 98 T C -0.832 173.782 174.700 -0.144 0.000 0.972 98 T CA -0.192 61.888 62.100 -0.033 0.000 0.967 98 T CB 0.128 69.000 68.868 0.007 0.000 0.926 98 T HN 0.329 nan 8.240 nan 0.000 0.459 99 F N 3.211 123.220 119.950 0.098 0.000 2.411 99 F HA 0.343 4.870 4.527 -0.000 0.000 0.350 99 F C 1.101 176.947 175.800 0.078 0.000 1.114 99 F CA -0.943 57.108 58.000 0.084 0.000 1.135 99 F CB 0.802 39.874 39.000 0.121 0.000 1.120 99 F HN 0.378 nan 8.300 nan 0.000 0.495 100 N N 4.671 123.488 118.700 0.196 0.000 2.426 100 N HA 0.353 5.093 4.740 -0.000 0.000 0.257 100 N C -1.289 174.301 175.510 0.133 0.000 1.002 100 N CA -0.455 52.678 53.050 0.138 0.000 0.942 100 N CB 1.752 40.285 38.487 0.075 0.000 1.112 100 N HN 0.238 nan 8.380 nan 0.000 0.499 101 L N 1.631 122.932 121.223 0.130 0.000 2.341 101 L HA 0.538 4.878 4.340 -0.000 0.000 0.278 101 L C 0.417 177.331 176.870 0.073 0.000 1.005 101 L CA -1.380 53.515 54.840 0.093 0.000 0.818 101 L CB 1.087 43.217 42.059 0.118 0.000 1.259 101 L HN 0.449 nan 8.230 nan 0.000 0.418 102 A N 5.802 128.649 122.820 0.044 0.000 2.309 102 A HA 0.934 5.254 4.320 -0.000 0.000 0.298 102 A C -0.167 177.452 177.584 0.058 0.000 1.165 102 A CA -0.296 51.768 52.037 0.046 0.000 0.821 102 A CB 0.624 19.637 19.000 0.021 0.000 1.102 102 A HN 0.826 nan 8.150 nan 0.000 0.500 103 M N 0.684 120.341 119.600 0.095 0.000 2.694 103 M HA 0.489 4.969 4.480 -0.000 0.000 0.276 103 M C -0.312 176.078 176.300 0.150 0.000 1.167 103 M CA -0.582 54.808 55.300 0.150 0.000 0.849 103 M CB 1.258 33.997 32.600 0.232 0.000 1.705 103 M HN 0.659 nan 8.290 nan 0.000 0.504 104 T N -2.328 112.333 114.554 0.178 0.000 2.754 104 T HA 0.239 4.589 4.350 -0.000 0.000 0.286 104 T C 0.816 175.607 174.700 0.151 0.000 0.997 104 T CA 0.366 62.565 62.100 0.166 0.000 0.982 104 T CB 0.511 69.503 68.868 0.206 0.000 1.027 104 T HN 0.820 nan 8.240 nan 0.000 0.529 105 D N 0.558 121.038 120.400 0.134 0.000 2.123 105 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 105 D C 1.993 178.352 176.300 0.098 0.000 0.992 105 D CA 1.039 55.109 54.000 0.117 0.000 0.833 105 D CB -0.430 40.444 40.800 0.123 0.000 0.954 105 D HN 0.473 nan 8.370 nan 0.000 0.455 106 I N 1.328 121.906 120.570 0.013 0.000 2.226 106 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 106 I C 2.653 178.786 176.117 0.027 0.000 1.100 106 I CA 1.393 62.635 61.300 -0.096 0.000 1.374 106 I CB -1.412 36.324 38.000 -0.440 0.000 1.057 106 I HN 0.190 nan 8.210 nan 0.000 0.413 107 G N 0.497 109.358 108.800 0.102 0.000 2.459 107 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 107 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 107 G C 1.611 176.631 174.900 0.200 0.000 1.183 107 G CA 0.899 46.090 45.100 0.152 0.000 0.776 107 G HN 0.412 nan 8.290 nan 0.000 0.552 108 E N -0.100 120.224 120.200 0.208 0.000 2.085 108 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 108 E C 2.464 179.147 176.600 0.138 0.000 0.994 108 E CA 1.596 58.112 56.400 0.193 0.000 0.801 108 E CB -0.225 29.565 29.700 0.149 0.000 0.743 108 E HN 0.599 nan 8.360 nan 0.000 0.453 109 M N -0.767 118.900 119.600 0.112 0.000 2.254 109 M HA -0.132 4.348 4.480 -0.000 0.000 0.265 109 M C 1.923 178.251 176.300 0.046 0.000 1.066 109 M CA 1.309 56.663 55.300 0.090 0.000 1.123 109 M CB -0.166 32.509 32.600 0.126 0.000 1.388 109 M HN 0.155 nan 8.290 nan 0.000 0.425 110 Y N 0.479 120.700 120.300 -0.132 0.000 2.231 110 Y HA 0.029 4.579 4.550 -0.000 0.000 0.294 110 Y C 1.411 177.157 175.900 -0.257 0.000 1.120 110 Y CA 1.658 59.598 58.100 -0.266 0.000 1.141 110 Y CB -0.421 37.755 38.460 -0.474 0.000 1.022 110 Y HN 0.231 nan 8.280 nan 0.000 0.523 111 F N -1.175 118.688 119.950 -0.146 0.000 2.187 111 F HA -0.207 4.320 4.527 -0.000 0.000 0.295 111 F C 2.227 177.986 175.800 -0.068 0.000 1.091 111 F CA 0.501 58.298 58.000 -0.338 0.000 1.308 111 F CB -0.299 38.617 39.000 -0.141 0.000 1.030 111 F HN 0.043 nan 8.300 nan 0.000 0.487 112 M N 0.047 119.757 119.600 0.184 0.000 2.132 112 M HA -0.050 4.430 4.480 -0.000 0.000 0.263 112 M C -0.659 175.689 176.300 0.081 0.000 1.065 112 M CA 1.399 56.786 55.300 0.145 0.000 1.122 112 M CB -2.497 30.184 32.600 0.135 0.000 1.365 112 M HN -0.066 nan 8.290 nan 0.000 0.411 113 P HA -0.088 nan 4.420 nan 0.000 0.213 113 P C -1.312 175.991 177.300 0.004 0.000 1.170 113 P CA 1.675 64.780 63.100 0.008 0.000 0.898 113 P CB -1.502 30.184 31.700 -0.023 0.000 0.787 114 P HA -0.088 nan 4.420 nan 0.000 0.219 114 P C 1.657 178.944 177.300 -0.021 0.000 1.150 114 P CA 0.707 63.801 63.100 -0.011 0.000 0.814 114 P CB -0.390 31.320 31.700 0.017 0.000 0.787 115 L N -1.502 119.763 121.223 0.071 0.000 2.005 115 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 115 L C 2.120 178.963 176.870 -0.044 0.000 1.072 115 L CA 2.094 56.912 54.840 -0.036 0.000 0.744 115 L CB -1.114 40.925 42.059 -0.033 0.000 0.895 115 L HN -0.161 nan 8.230 nan 0.000 0.433 116 M N -0.404 119.199 119.600 0.005 0.000 2.159 116 M HA -0.212 4.268 4.480 -0.000 0.000 0.263 116 M C 2.244 178.540 176.300 -0.007 0.000 1.063 116 M CA 1.686 56.994 55.300 0.013 0.000 1.110 116 M CB -1.382 31.237 32.600 0.031 0.000 1.374 116 M HN 0.480 nan 8.290 nan 0.000 0.411 117 E N 0.161 120.348 120.200 -0.022 0.000 2.097 117 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 117 E C 1.931 178.503 176.600 -0.047 0.000 1.000 117 E CA 1.652 58.030 56.400 -0.036 0.000 0.804 117 E CB 0.069 29.740 29.700 -0.048 0.000 0.740 117 E HN 0.455 nan 8.360 nan 0.000 0.454 118 A N 0.585 123.364 122.820 -0.068 0.000 1.929 118 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 118 A C 2.149 179.721 177.584 -0.021 0.000 1.176 118 A CA 0.748 52.739 52.037 -0.076 0.000 0.628 118 A CB -0.427 18.482 19.000 -0.152 0.000 0.816 118 A HN 0.312 nan 8.150 nan 0.000 0.444 119 L N -0.725 120.499 121.223 0.001 0.000 2.291 119 L HA -0.118 4.222 4.340 -0.000 0.000 0.214 119 L C 2.946 179.844 176.870 0.047 0.000 1.120 119 L CA 0.654 55.541 54.840 0.079 0.000 0.799 119 L CB -0.417 41.701 42.059 0.098 0.000 0.925 119 L HN 0.448 nan 8.230 nan 0.000 0.446 120 A N -0.306 122.515 122.820 0.002 0.000 1.972 120 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 120 A C 2.134 179.687 177.584 -0.053 0.000 1.169 120 A CA 1.290 53.309 52.037 -0.030 0.000 0.635 120 A CB -0.151 18.829 19.000 -0.032 0.000 0.810 120 A HN 0.432 nan 8.150 nan 0.000 0.446 121 Q N -1.181 118.600 119.800 -0.032 0.000 2.384 121 Q HA 0.144 4.484 4.340 -0.000 0.000 0.207 121 Q C 1.623 177.615 176.000 -0.013 0.000 0.904 121 Q CA 0.449 56.223 55.803 -0.048 0.000 0.933 121 Q CB 0.236 28.952 28.738 -0.036 0.000 1.077 121 Q HN 0.715 nan 8.270 nan 0.000 0.522 122 R N -0.097 120.452 120.500 0.083 0.000 2.225 122 R HA 0.379 4.719 4.340 -0.000 0.000 0.194 122 R C 0.291 176.776 176.300 0.308 0.000 0.949 122 R CA 0.744 56.998 56.100 0.256 0.000 1.088 122 R CB 0.901 31.420 30.300 0.364 0.000 1.106 122 R HN -0.033 nan 8.270 nan 0.000 0.566 123 A N 1.598 124.545 122.820 0.210 0.000 3.127 123 A HA 0.366 4.686 4.320 -0.000 0.000 0.319 123 A C -2.366 175.227 177.584 0.015 0.000 1.104 123 A CA -1.079 51.033 52.037 0.124 0.000 0.802 123 A CB 0.802 19.892 19.000 0.150 0.000 1.193 123 A HN -0.085 nan 8.150 nan 0.000 0.479 124 P HA -0.054 nan 4.420 nan 0.000 0.230 124 P C 0.464 177.522 177.300 -0.403 0.000 1.158 124 P CA 1.429 64.330 63.100 -0.332 0.000 0.769 124 P CB -0.053 31.324 31.700 -0.538 0.000 0.807 125 H N -2.015 117.080 119.070 0.042 0.000 2.893 125 H HA 0.228 4.784 4.556 -0.000 0.000 0.270 125 H C 1.060 176.432 175.328 0.073 0.000 1.095 125 H CA -0.625 55.447 56.048 0.040 0.000 1.186 125 H CB -0.048 29.720 29.762 0.010 0.000 1.562 125 H HN 0.160 nan 8.280 nan 0.000 0.536 126 I N -0.552 120.133 120.570 0.192 0.000 2.945 126 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 126 I C -0.409 175.837 176.117 0.215 0.000 1.093 126 I CA -0.691 60.759 61.300 0.249 0.000 1.336 126 I CB 0.954 39.205 38.000 0.418 0.000 1.435 126 I HN -0.011 nan 8.210 nan 0.000 0.593 127 Q N 3.924 123.854 119.800 0.216 0.000 2.337 127 Q HA 0.589 4.929 4.340 -0.000 0.000 0.266 127 Q C -1.158 174.983 176.000 0.234 0.000 1.023 127 Q CA -0.867 55.044 55.803 0.179 0.000 0.829 127 Q CB 2.754 31.565 28.738 0.121 0.000 1.306 127 Q HN 0.488 nan 8.270 nan 0.000 0.449 128 I N 1.651 122.344 120.570 0.204 0.000 2.412 128 I HA 0.393 4.563 4.170 -0.000 0.000 0.296 128 I C -0.023 176.190 176.117 0.160 0.000 0.987 128 I CA -0.343 61.087 61.300 0.216 0.000 1.180 128 I CB 1.565 39.682 38.000 0.196 0.000 1.340 128 I HN 0.584 nan 8.210 nan 0.000 0.455 129 S N 4.437 120.232 115.700 0.158 0.000 2.571 129 S HA 0.748 5.218 4.470 -0.000 0.000 0.284 129 S C -0.388 174.286 174.600 0.122 0.000 1.128 129 S CA -0.430 57.842 58.200 0.120 0.000 0.970 129 S CB 1.677 64.934 63.200 0.095 0.000 1.039 129 S HN 0.755 nan 8.310 nan 0.000 0.485 130 T N 2.250 116.870 114.554 0.110 0.000 2.952 130 T HA 0.835 5.185 4.350 -0.000 0.000 0.286 130 T C -0.078 174.672 174.700 0.084 0.000 1.024 130 T CA -0.770 61.395 62.100 0.108 0.000 1.029 130 T CB 1.051 69.994 68.868 0.124 0.000 1.094 130 T HN 1.413 nan 8.240 nan 0.000 0.515 131 L N -1.964 119.305 121.223 0.078 0.000 2.568 131 L HA 0.750 5.090 4.340 -0.000 0.000 0.257 131 L C -0.889 176.016 176.870 0.059 0.000 1.024 131 L CA -1.640 53.236 54.840 0.060 0.000 0.854 131 L CB 1.900 43.988 42.059 0.049 0.000 1.460 131 L HN 0.446 nan 8.230 nan 0.000 0.409 132 R N 1.058 121.587 120.500 0.049 0.000 2.490 132 R HA 0.334 4.674 4.340 -0.000 0.000 0.278 132 R C -1.921 174.401 176.300 0.036 0.000 1.069 132 R CA -1.856 54.273 56.100 0.050 0.000 1.080 132 R CB 1.067 31.393 30.300 0.043 0.000 1.030 132 R HN 0.501 nan 8.270 nan 0.000 0.491 133 P HA -0.176 nan 4.420 nan 0.000 0.215 133 P C 0.653 177.950 177.300 -0.005 0.000 1.153 133 P CA 1.509 64.608 63.100 -0.002 0.000 0.853 133 P CB 0.096 31.786 31.700 -0.017 0.000 0.788 134 N N 0.336 119.042 118.700 0.011 0.000 2.149 134 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 134 N C 0.728 176.245 175.510 0.012 0.000 1.019 134 N CA 0.847 53.904 53.050 0.011 0.000 0.857 134 N CB -1.334 37.169 38.487 0.027 0.000 0.997 134 N HN 0.053 nan 8.380 nan 0.000 0.426 135 A N 0.231 123.061 122.820 0.018 0.000 2.520 135 A HA 0.472 4.792 4.320 -0.000 0.000 0.235 135 A C 1.385 178.977 177.584 0.013 0.000 1.065 135 A CA 0.133 52.181 52.037 0.018 0.000 0.764 135 A CB -1.052 17.962 19.000 0.023 0.000 1.002 135 A HN 0.860 nan 8.150 nan 0.000 0.502 136 G N 1.720 110.529 108.800 0.013 0.000 2.633 136 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.263 136 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.263 136 G C -0.248 174.657 174.900 0.007 0.000 1.310 136 G CA 0.168 45.275 45.100 0.012 0.000 0.914 136 G HN 1.183 nan 8.290 nan 0.000 0.569 137 N N 0.568 119.272 118.700 0.008 0.000 2.558 137 N HA 0.370 5.110 4.740 -0.000 0.000 0.242 137 N C 1.169 176.683 175.510 0.006 0.000 0.979 137 N CA -0.517 52.536 53.050 0.005 0.000 0.931 137 N CB 1.483 39.976 38.487 0.010 0.000 1.122 137 N HN 0.494 nan 8.380 nan 0.000 0.508 138 L N 2.126 123.341 121.223 -0.012 0.000 1.994 138 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 138 L C 1.912 178.789 176.870 0.011 0.000 1.071 138 L CA 1.930 56.758 54.840 -0.021 0.000 0.745 138 L CB -0.615 41.397 42.059 -0.078 0.000 0.892 138 L HN 0.411 nan 8.230 nan 0.000 0.431 139 S N -0.424 115.283 115.700 0.012 0.000 2.359 139 S HA -0.251 4.219 4.470 -0.000 0.000 0.223 139 S C 1.810 176.516 174.600 0.177 0.000 1.039 139 S CA 1.873 60.171 58.200 0.162 0.000 1.042 139 S CB -0.333 62.951 63.200 0.139 0.000 0.915 139 S HN 0.563 nan 8.310 nan 0.000 0.439 140 E N 0.594 120.840 120.200 0.077 0.000 2.106 140 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 140 E C 1.685 178.300 176.600 0.025 0.000 0.984 140 E CA 1.126 57.548 56.400 0.036 0.000 0.806 140 E CB -0.098 29.616 29.700 0.024 0.000 0.750 140 E HN 0.366 nan 8.360 nan 0.000 0.458 141 D N 0.235 120.655 120.400 0.035 0.000 2.178 141 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 141 D C 1.851 178.173 176.300 0.036 0.000 0.980 141 D CA 1.024 55.041 54.000 0.029 0.000 0.842 141 D CB -0.068 40.748 40.800 0.026 0.000 0.948 141 D HN 0.219 nan 8.370 nan 0.000 0.472 142 M N 0.194 119.844 119.600 0.083 0.000 2.200 142 M HA -0.091 4.389 4.480 -0.000 0.000 0.265 142 M C 2.128 178.447 176.300 0.031 0.000 1.066 142 M CA 0.918 56.297 55.300 0.132 0.000 1.127 142 M CB -0.231 32.601 32.600 0.387 0.000 1.379 142 M HN 0.018 nan 8.290 nan 0.000 0.420 143 E N 0.572 120.685 120.200 -0.145 0.000 2.077 143 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 143 E C 1.904 178.521 176.600 0.029 0.000 0.989 143 E CA 1.822 58.002 56.400 -0.367 0.000 0.800 143 E CB 0.093 29.567 29.700 -0.377 0.000 0.746 143 E HN 0.480 nan 8.360 nan 0.000 0.452 144 S N -1.341 114.384 115.700 0.042 0.000 2.561 144 S HA 0.076 4.546 4.470 -0.000 0.000 0.225 144 S C 1.480 176.158 174.600 0.130 0.000 0.977 144 S CA 0.880 59.135 58.200 0.091 0.000 0.926 144 S CB 0.442 63.669 63.200 0.044 0.000 0.769 144 S HN 0.423 nan 8.310 nan 0.000 0.533 145 G N 0.354 109.179 108.800 0.041 0.000 2.175 145 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 145 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 145 G C 0.946 175.769 174.900 -0.129 0.000 0.982 145 G CA 0.139 45.120 45.100 -0.198 0.000 0.641 145 G HN 1.183 nan 8.290 nan 0.000 0.527 146 A N -0.862 121.930 122.820 -0.046 0.000 1.968 146 A HA 0.547 4.867 4.320 -0.000 0.000 0.217 146 A C 1.174 178.750 177.584 -0.013 0.000 1.169 146 A CA 1.835 53.860 52.037 -0.020 0.000 0.638 146 A CB 0.225 19.227 19.000 0.003 0.000 0.812 146 A HN 1.119 nan 8.150 nan 0.000 0.446 147 V N 0.792 120.699 119.914 -0.011 0.000 2.444 147 V HA 0.208 4.328 4.120 -0.000 0.000 0.294 147 V C -0.142 175.954 176.094 0.003 0.000 1.022 147 V CA -0.601 61.710 62.300 0.018 0.000 0.850 147 V CB 1.660 33.507 31.823 0.041 0.000 0.992 147 V HN 0.430 nan 8.190 nan 0.000 0.426 148 D N 3.497 123.915 120.400 0.031 0.000 2.240 148 D HA 0.209 4.849 4.640 -0.000 0.000 0.206 148 D C 0.191 176.554 176.300 0.105 0.000 0.963 148 D CA 1.085 55.103 54.000 0.031 0.000 0.863 148 D CB 0.942 41.837 40.800 0.159 0.000 0.973 148 D HN 0.300 nan 8.370 nan 0.000 0.501 149 L N -0.599 120.685 121.223 0.101 0.000 2.479 149 L HA 0.635 4.975 4.340 -0.000 0.000 0.255 149 L C -1.302 175.597 176.870 0.050 0.000 1.026 149 L CA -0.984 53.907 54.840 0.085 0.000 0.842 149 L CB 2.474 44.494 42.059 -0.065 0.000 1.444 149 L HN -0.228 nan 8.230 nan 0.000 0.409 150 A N 1.636 124.494 122.820 0.064 0.000 2.486 150 A HA 0.921 5.241 4.320 -0.000 0.000 0.300 150 A C -1.663 175.948 177.584 0.045 0.000 1.048 150 A CA -0.352 51.712 52.037 0.044 0.000 0.696 150 A CB 1.786 20.809 19.000 0.039 0.000 1.278 150 A HN 0.487 nan 8.150 nan 0.000 0.405 151 L N 1.222 122.445 121.223 -0.000 0.000 2.370 151 L HA 0.894 5.234 4.340 -0.000 0.000 0.266 151 L C 0.722 177.670 176.870 0.131 0.000 1.002 151 L CA 0.776 55.617 54.840 0.002 0.000 0.818 151 L CB 2.345 44.277 42.059 -0.212 0.000 1.325 151 L HN 1.641 nan 8.230 nan 0.000 0.418 152 G N 0.613 109.504 108.800 0.151 0.000 2.250 152 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.252 152 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.252 152 G C -0.579 174.413 174.900 0.153 0.000 1.325 152 G CA -0.063 45.122 45.100 0.142 0.000 1.091 152 G HN 0.571 nan 8.290 nan 0.000 0.476 153 L N -0.747 120.538 121.223 0.102 0.000 2.262 153 L HA 0.565 4.905 4.340 -0.000 0.000 0.197 153 L C 1.278 178.182 176.870 0.057 0.000 1.073 153 L CA 1.020 55.915 54.840 0.092 0.000 0.800 153 L CB -0.638 41.437 42.059 0.026 0.000 0.987 153 L HN 1.154 nan 8.230 nan 0.000 0.470 154 L N 1.929 123.101 121.223 -0.086 0.000 3.844 154 L HA -0.162 4.178 4.340 -0.000 0.000 0.580 154 L C -1.629 175.039 176.870 -0.336 0.000 1.156 154 L CA 0.616 55.274 54.840 -0.304 0.000 0.848 154 L CB -1.822 39.862 42.059 -0.624 0.000 1.283 154 L HN 0.334 nan 8.230 nan 0.000 0.803 155 P HA -0.127 nan 4.420 nan 0.000 0.225 155 P C 1.174 178.384 177.300 -0.150 0.000 1.156 155 P CA 1.114 64.148 63.100 -0.110 0.000 0.787 155 P CB 0.210 31.875 31.700 -0.059 0.000 0.802 156 E N 0.755 120.836 120.200 -0.197 0.000 2.472 156 E HA -0.085 4.265 4.350 -0.000 0.000 0.200 156 E C 0.178 176.624 176.600 -0.257 0.000 1.046 156 E CA 0.342 56.632 56.400 -0.182 0.000 0.871 156 E CB -0.513 29.091 29.700 -0.160 0.000 0.806 156 E HN 0.337 nan 8.360 nan 0.000 0.533 157 L N 2.130 123.094 121.223 -0.432 0.000 2.264 157 L HA 0.221 4.561 4.340 -0.000 0.000 0.287 157 L C 0.845 177.607 176.870 -0.181 0.000 1.039 157 L CA -0.462 54.005 54.840 -0.622 0.000 0.829 157 L CB 1.279 42.577 42.059 -1.268 0.000 1.211 157 L HN -0.028 nan 8.230 nan 0.000 0.427 158 Q N 0.694 120.543 119.800 0.081 0.000 1.915 158 Q HA 0.175 4.515 4.340 -0.000 0.000 0.153 158 Q C 0.351 176.464 176.000 0.188 0.000 0.480 158 Q CA 0.052 55.927 55.803 0.121 0.000 0.723 158 Q CB 0.382 29.150 28.738 0.050 0.000 0.940 158 Q HN 0.457 nan 8.270 nan 0.000 0.357 159 T N 0.090 114.736 114.554 0.153 0.000 2.851 159 T HA 0.399 4.749 4.350 -0.000 0.000 0.298 159 T C 0.866 175.604 174.700 0.063 0.000 0.977 159 T CA 1.368 63.506 62.100 0.064 0.000 1.126 159 T CB 0.193 69.079 68.868 0.030 0.000 0.916 159 T HN 0.649 nan 8.240 nan 0.000 0.529 160 G N 3.910 112.637 108.800 -0.122 0.000 2.234 160 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.235 160 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.235 160 G C -0.001 174.518 174.900 -0.634 0.000 0.997 160 G CA -0.274 44.602 45.100 -0.372 0.000 0.623 160 G HN 0.647 nan 8.290 nan 0.000 0.514 161 F N 0.775 120.675 119.950 -0.083 0.000 2.444 161 F HA 0.748 5.275 4.527 -0.000 0.000 0.342 161 F C 0.518 176.173 175.800 -0.242 0.000 1.121 161 F CA -1.266 56.711 58.000 -0.039 0.000 0.997 161 F CB 1.030 40.093 39.000 0.104 0.000 1.130 161 F HN -0.034 nan 8.300 nan 0.000 0.454 162 F N 1.857 121.556 119.950 -0.418 0.000 2.399 162 F HA 0.429 4.956 4.527 -0.000 0.000 0.313 162 F C 0.236 175.476 175.800 -0.933 0.000 1.202 162 F CA -0.095 57.406 58.000 -0.832 0.000 1.192 162 F CB 0.862 38.926 39.000 -1.560 0.000 1.256 162 F HN 0.462 nan 8.300 nan 0.000 0.558 163 Q N 1.383 120.738 119.800 -0.741 0.000 2.527 163 Q HA 0.594 4.934 4.340 -0.000 0.000 0.280 163 Q C -1.723 174.048 176.000 -0.383 0.000 0.977 163 Q CA -1.205 54.196 55.803 -0.669 0.000 0.837 163 Q CB 2.329 30.705 28.738 -0.603 0.000 1.454 163 Q HN 0.735 nan 8.270 nan 0.000 0.387 164 R N 1.723 122.047 120.500 -0.294 0.000 2.572 164 R HA 0.353 4.693 4.340 -0.000 0.000 0.273 164 R C -1.718 174.509 176.300 -0.121 0.000 1.168 164 R CA -0.498 55.565 56.100 -0.062 0.000 1.021 164 R CB 1.674 32.103 30.300 0.216 0.000 1.249 164 R HN 0.723 nan 8.270 nan 0.000 0.423 165 R N 4.239 124.677 120.500 -0.103 0.000 2.370 165 R HA 0.098 4.438 4.340 -0.000 0.000 0.309 165 R C 0.291 176.562 176.300 -0.048 0.000 1.059 165 R CA -0.199 55.834 56.100 -0.112 0.000 0.981 165 R CB 0.731 30.983 30.300 -0.079 0.000 0.972 165 R HN 0.557 nan 8.270 nan 0.000 0.437 166 L N 5.680 126.846 121.223 -0.095 0.000 2.071 166 L HA 0.150 4.490 4.340 -0.000 0.000 0.201 166 L C 0.591 177.557 176.870 0.160 0.000 1.076 166 L CA 1.630 56.501 54.840 0.051 0.000 0.755 166 L CB -0.605 41.489 42.059 0.057 0.000 0.915 166 L HN 0.644 nan 8.230 nan 0.000 0.445 167 F N -3.592 116.379 119.950 0.034 0.000 2.877 167 F HA 0.581 5.108 4.527 0.000 0.000 0.319 167 F C -0.476 175.285 175.800 -0.065 0.000 1.174 167 F CA -1.684 56.309 58.000 -0.012 0.000 0.903 167 F CB 1.032 40.017 39.000 -0.026 0.000 1.357 167 F HN -0.413 nan 8.300 nan 0.000 0.472 168 R N 0.698 121.349 120.500 0.251 0.000 2.360 168 R HA 0.318 4.658 4.340 -0.000 0.000 0.318 168 R C -1.262 175.173 176.300 0.224 0.000 0.950 168 R CA -1.004 55.185 56.100 0.148 0.000 0.837 168 R CB 0.653 31.016 30.300 0.105 0.000 1.165 168 R HN 0.546 nan 8.270 nan 0.000 0.458 169 H N 2.061 121.239 119.070 0.180 0.000 3.046 169 H HA -0.015 4.541 4.556 0.000 0.000 0.303 169 H C 0.254 175.555 175.328 -0.045 0.000 1.002 169 H CA 0.258 56.322 56.048 0.026 0.000 1.460 169 H CB 0.353 30.078 29.762 -0.061 0.000 1.493 169 H HN 0.291 nan 8.280 nan 0.000 0.559 170 R N 4.471 125.018 120.500 0.080 0.000 2.407 170 R HA 0.297 4.637 4.340 -0.000 0.000 0.303 170 R C -1.073 175.209 176.300 -0.030 0.000 0.981 170 R CA -0.714 55.427 56.100 0.068 0.000 0.905 170 R CB -0.252 30.096 30.300 0.080 0.000 1.099 170 R HN 0.478 nan 8.270 nan 0.000 0.459 171 Y N 1.605 121.976 120.300 0.117 0.000 2.301 171 Y HA 0.667 5.217 4.550 -0.000 0.000 0.325 171 Y C 0.821 176.812 175.900 0.152 0.000 1.203 171 Y CA 0.148 58.333 58.100 0.142 0.000 1.255 171 Y CB 1.833 40.413 38.460 0.200 0.000 1.232 171 Y HN 0.585 nan 8.280 nan 0.000 0.501 172 V N 1.109 121.172 119.914 0.249 0.000 3.202 172 V HA 0.487 4.607 4.120 -0.000 0.000 0.306 172 V C -1.514 174.549 176.094 -0.051 0.000 1.283 172 V CA -1.035 61.312 62.300 0.078 0.000 1.065 172 V CB 2.522 34.366 31.823 0.035 0.000 1.079 172 V HN 0.859 nan 8.190 nan 0.000 0.448 173 C N 3.920 123.161 119.300 -0.099 0.000 2.369 173 C HA 0.808 5.268 4.460 -0.000 0.000 0.322 173 C C -0.395 174.610 174.990 0.025 0.000 1.258 173 C CA -0.486 58.481 59.018 -0.084 0.000 1.487 173 C CB 0.260 27.935 27.740 -0.109 0.000 2.165 173 C HN 0.896 nan 8.230 nan 0.000 0.483 174 M N 6.374 126.019 119.600 0.074 0.000 2.535 174 M HA 0.849 5.329 4.480 -0.000 0.000 0.314 174 M C -1.216 175.137 176.300 0.088 0.000 1.153 174 M CA -0.338 54.932 55.300 -0.050 0.000 0.924 174 M CB 1.677 34.288 32.600 0.018 0.000 1.710 174 M HN 0.809 nan 8.290 nan 0.000 0.451 175 F N 0.145 120.089 119.950 -0.010 0.000 2.858 175 F HA 0.551 5.078 4.527 -0.000 0.000 0.319 175 F C -1.302 174.524 175.800 0.044 0.000 1.166 175 F CA -1.495 56.490 58.000 -0.025 0.000 0.899 175 F CB 0.686 39.568 39.000 -0.196 0.000 1.332 175 F HN 0.619 nan 8.300 nan 0.000 0.461 176 R N 1.173 121.872 120.500 0.332 0.000 2.594 176 R HA 0.341 4.681 4.340 -0.000 0.000 0.272 176 R C 0.386 176.852 176.300 0.277 0.000 1.074 176 R CA -0.134 56.110 56.100 0.241 0.000 1.105 176 R CB 1.198 31.626 30.300 0.213 0.000 1.008 176 R HN 0.962 nan 8.270 nan 0.000 0.472 177 K N 0.865 121.359 120.400 0.156 0.000 2.280 177 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 177 K C -0.095 176.614 176.600 0.181 0.000 1.047 177 K CA 1.490 57.861 56.287 0.140 0.000 0.942 177 K CB 0.145 32.690 32.500 0.075 0.000 0.739 177 K HN 0.547 nan 8.250 nan 0.000 0.457 178 D N 0.884 121.383 120.400 0.166 0.000 2.738 178 D HA 0.017 4.657 4.640 -0.000 0.000 0.246 178 D C -0.647 175.729 176.300 0.126 0.000 1.270 178 D CA -0.144 53.930 54.000 0.123 0.000 0.833 178 D CB -0.147 40.693 40.800 0.066 0.000 1.040 178 D HN 0.299 nan 8.370 nan 0.000 0.487 179 H N 2.251 121.386 119.070 0.110 0.000 2.848 179 H HA 0.019 4.575 4.556 0.000 0.000 0.341 179 H C -1.184 174.144 175.328 0.000 0.000 1.060 179 H CA -0.757 55.323 56.048 0.053 0.000 1.444 179 H CB 1.700 31.496 29.762 0.056 0.000 1.446 179 H HN -0.036 nan 8.280 nan 0.000 0.583 180 P HA -0.112 nan 4.420 nan 0.000 0.217 180 P C 0.941 178.234 177.300 -0.011 0.000 1.150 180 P CA 1.301 64.335 63.100 -0.108 0.000 0.832 180 P CB 0.439 32.034 31.700 -0.175 0.000 0.787 181 S N -1.635 114.110 115.700 0.074 0.000 2.575 181 S HA 0.424 4.894 4.470 -0.000 0.000 0.230 181 S C 1.219 175.838 174.600 0.032 0.000 1.062 181 S CA -0.037 58.207 58.200 0.072 0.000 0.913 181 S CB -0.621 62.601 63.200 0.037 0.000 0.837 181 S HN 0.224 nan 8.310 nan 0.000 0.487 182 A N 1.761 124.592 122.820 0.020 0.000 2.498 182 A HA 0.596 4.916 4.320 -0.000 0.000 0.239 182 A C 0.046 177.419 177.584 -0.351 0.000 1.068 182 A CA 0.177 51.859 52.037 -0.592 0.000 0.766 182 A CB 0.096 17.996 19.000 -1.833 0.000 1.003 182 A HN 0.360 nan 8.150 nan 0.000 0.497 183 K N 0.246 120.494 120.400 -0.254 0.000 2.395 183 K HA 0.652 4.972 4.320 -0.000 0.000 0.247 183 K C -0.801 175.869 176.600 0.117 0.000 0.973 183 K CA -0.257 56.025 56.287 -0.008 0.000 0.828 183 K CB 2.139 34.639 32.500 0.001 0.000 1.272 183 K HN 0.579 nan 8.250 nan 0.000 0.439 184 S N 2.263 118.057 115.700 0.156 0.000 2.707 184 S HA 0.512 4.982 4.470 -0.000 0.000 0.303 184 S C -2.622 172.034 174.600 0.093 0.000 1.132 184 S CA -1.240 57.055 58.200 0.159 0.000 1.046 184 S CB 0.582 63.891 63.200 0.182 0.000 1.004 184 S HN 0.470 nan 8.310 nan 0.000 0.483 185 P HA 0.248 nan 4.420 nan 0.000 0.287 185 P C -0.368 176.980 177.300 0.079 0.000 1.281 185 P CA -0.526 62.622 63.100 0.080 0.000 0.781 185 P CB 0.608 32.343 31.700 0.059 0.000 0.903 186 M N 2.844 122.504 119.600 0.099 0.000 2.252 186 M HA 0.072 4.552 4.480 -0.000 0.000 0.348 186 M C 0.569 176.918 176.300 0.081 0.000 1.334 186 M CA 0.116 55.467 55.300 0.084 0.000 1.071 186 M CB 0.446 33.117 32.600 0.117 0.000 1.763 186 M HN 0.580 nan 8.290 nan 0.000 0.452 187 S N 4.269 120.012 115.700 0.073 0.000 2.603 187 S HA 0.124 4.594 4.470 -0.000 0.000 0.268 187 S C 0.664 175.331 174.600 0.111 0.000 1.317 187 S CA -0.940 57.303 58.200 0.071 0.000 1.012 187 S CB 1.151 64.385 63.200 0.056 0.000 0.926 187 S HN 0.856 nan 8.310 nan 0.000 0.539 188 L N 1.322 122.595 121.223 0.084 0.000 2.191 188 L HA 0.060 4.400 4.340 -0.000 0.000 0.212 188 L C 2.354 179.332 176.870 0.179 0.000 1.103 188 L CA 1.766 56.672 54.840 0.111 0.000 0.769 188 L CB -0.967 41.117 42.059 0.042 0.000 0.908 188 L HN 0.964 nan 8.230 nan 0.000 0.438 189 K N -0.947 119.525 120.400 0.121 0.000 2.031 189 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 189 K C 2.146 178.812 176.600 0.111 0.000 1.049 189 K CA 1.531 57.879 56.287 0.101 0.000 0.939 189 K CB -0.081 32.456 32.500 0.062 0.000 0.717 189 K HN 0.519 nan 8.250 nan 0.000 0.438 190 Q N -0.157 119.706 119.800 0.105 0.000 2.079 190 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 190 Q C 1.970 178.034 176.000 0.108 0.000 0.974 190 Q CA 1.548 57.395 55.803 0.073 0.000 0.840 190 Q CB -0.290 28.467 28.738 0.033 0.000 0.898 190 Q HN 0.330 nan 8.270 nan 0.000 0.430 191 F N 0.667 120.638 119.950 0.035 0.000 2.115 191 F HA -0.277 4.250 4.527 0.000 0.000 0.300 191 F C 2.224 178.148 175.800 0.205 0.000 1.092 191 F CA 2.010 60.073 58.000 0.105 0.000 1.245 191 F CB -0.427 38.672 39.000 0.165 0.000 0.995 191 F HN 0.055 nan 8.300 nan 0.000 0.481 192 S N -0.864 114.970 115.700 0.223 0.000 2.496 192 S HA -0.050 4.420 4.470 -0.000 0.000 0.224 192 S C 1.762 176.394 174.600 0.055 0.000 0.996 192 S CA 0.626 58.893 58.200 0.113 0.000 0.927 192 S CB -0.207 63.082 63.200 0.149 0.000 0.774 192 S HN 0.499 nan 8.310 nan 0.000 0.524 193 E N 0.228 120.455 120.200 0.045 0.000 2.051 193 E HA 0.006 4.356 4.350 -0.000 0.000 0.189 193 E C 0.016 176.613 176.600 -0.006 0.000 0.979 193 E CA 0.336 56.746 56.400 0.017 0.000 0.803 193 E CB 0.052 29.760 29.700 0.014 0.000 0.761 193 E HN 0.205 nan 8.360 nan 0.000 0.451 194 L N 1.815 123.009 121.223 -0.049 0.000 2.473 194 L HA 0.035 4.375 4.340 -0.000 0.000 0.265 194 L C 0.455 177.261 176.870 -0.107 0.000 1.243 194 L CA 0.781 55.552 54.840 -0.115 0.000 0.822 194 L CB 0.138 42.048 42.059 -0.248 0.000 1.101 194 L HN 0.016 nan 8.230 nan 0.000 0.507 195 E N 0.481 120.611 120.200 -0.117 0.000 2.250 195 E HA 0.379 4.729 4.350 -0.000 0.000 0.269 195 E C -0.952 175.540 176.600 -0.180 0.000 1.018 195 E CA -0.530 55.853 56.400 -0.029 0.000 0.873 195 E CB 1.127 30.821 29.700 -0.010 0.000 1.134 195 E HN 0.472 nan 8.360 nan 0.000 0.403 196 H N -0.185 118.829 119.070 -0.093 0.000 2.768 196 H HA 0.340 4.896 4.556 -0.000 0.000 0.371 196 H C -1.222 174.077 175.328 -0.049 0.000 1.151 196 H CA -0.915 55.080 56.048 -0.087 0.000 1.165 196 H CB 2.243 31.923 29.762 -0.136 0.000 1.722 196 H HN 0.227 nan 8.280 nan 0.000 0.543 197 V N 1.865 121.832 119.914 0.088 0.000 2.427 197 V HA 0.653 4.773 4.120 -0.000 0.000 0.286 197 V C -0.086 176.030 176.094 0.036 0.000 1.034 197 V CA -0.116 62.208 62.300 0.040 0.000 0.893 197 V CB 1.087 32.919 31.823 0.016 0.000 0.982 197 V HN 0.892 nan 8.190 nan 0.000 0.452 198 G N 4.273 113.064 108.800 -0.015 0.000 2.432 198 G HA2 0.633 4.593 3.960 -0.000 0.000 0.331 198 G HA3 0.633 4.593 3.960 -0.000 0.000 0.331 198 G C -1.098 173.714 174.900 -0.147 0.000 1.170 198 G CA -0.326 44.744 45.100 -0.049 0.000 0.943 198 G HN 1.350 nan 8.290 nan 0.000 0.483 199 V N 2.231 122.008 119.914 -0.229 0.000 2.588 199 V HA 0.434 4.554 4.120 -0.000 0.000 0.304 199 V C 0.522 176.431 176.094 -0.309 0.000 1.042 199 V CA -0.460 61.596 62.300 -0.405 0.000 0.877 199 V CB 1.704 32.998 31.823 -0.882 0.000 0.996 199 V HN 0.537 nan 8.190 nan 0.000 0.425 200 V N 5.337 125.084 119.914 -0.278 0.000 2.323 200 V HA 0.100 4.220 4.120 -0.000 0.000 0.244 200 V C 1.950 177.961 176.094 -0.137 0.000 1.041 200 V CA 1.619 63.809 62.300 -0.183 0.000 1.025 200 V CB -0.977 30.733 31.823 -0.187 0.000 0.656 200 V HN 2.089 nan 8.190 nan 0.000 0.451 201 A N -0.200 122.507 122.820 -0.188 0.000 2.739 201 A HA -0.206 4.114 4.320 -0.000 0.000 0.296 201 A C 0.147 177.761 177.584 0.051 0.000 1.488 201 A CA 0.426 52.460 52.037 -0.005 0.000 0.746 201 A CB -1.989 17.114 19.000 0.170 0.000 1.047 201 A HN 0.486 nan 8.150 nan 0.000 0.477 202 L N 0.793 122.007 121.223 -0.015 0.000 2.615 202 L HA 0.127 4.467 4.340 -0.000 0.000 0.284 202 L C 1.010 177.910 176.870 0.051 0.000 1.237 202 L CA 1.750 56.595 54.840 0.008 0.000 0.905 202 L CB -0.417 41.634 42.059 -0.014 0.000 1.149 202 L HN 0.681 nan 8.230 nan 0.000 0.499 203 N N 1.148 119.870 118.700 0.036 0.000 2.735 203 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 203 N C -0.178 175.367 175.510 0.057 0.000 1.083 203 N CA 1.143 54.214 53.050 0.035 0.000 0.703 203 N CB -1.654 36.849 38.487 0.027 0.000 1.005 203 N HN 0.922 nan 8.380 nan 0.000 0.550 204 T N -6.334 108.270 114.554 0.082 0.000 2.865 204 T HA 0.656 5.006 4.350 -0.000 0.000 0.294 204 T C 1.406 176.136 174.700 0.050 0.000 1.119 204 T CA -0.219 61.943 62.100 0.102 0.000 1.007 204 T CB 1.809 70.824 68.868 0.246 0.000 1.225 204 T HN -0.036 nan 8.240 nan 0.000 0.515 205 G N -0.444 108.331 108.800 -0.041 0.000 2.470 205 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.220 205 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.220 205 G C 1.233 176.097 174.900 -0.060 0.000 1.121 205 G CA 0.529 45.575 45.100 -0.090 0.000 0.766 205 G HN 0.927 nan 8.290 nan 0.000 0.553 206 H N 0.288 119.485 119.070 0.210 0.000 2.502 206 H HA 0.022 4.578 4.556 0.000 0.000 0.283 206 H C 2.757 178.165 175.328 0.134 0.000 1.015 206 H CA 0.766 56.979 56.048 0.275 0.000 1.298 206 H CB -0.273 29.734 29.762 0.408 0.000 1.411 206 H HN 0.386 nan 8.280 nan 0.000 0.556 207 G N 0.947 109.855 108.800 0.181 0.000 2.509 207 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 207 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 207 G C 1.602 176.511 174.900 0.015 0.000 1.124 207 G CA 0.332 45.475 45.100 0.071 0.000 0.776 207 G HN 0.300 nan 8.290 nan 0.000 0.547 208 E N -0.307 119.894 120.200 0.001 0.000 2.358 208 E HA 0.056 4.406 4.350 -0.000 0.000 0.195 208 E C 2.544 179.100 176.600 -0.073 0.000 1.010 208 E CA -0.039 56.339 56.400 -0.038 0.000 0.856 208 E CB 0.028 29.702 29.700 -0.044 0.000 0.795 208 E HN 0.191 nan 8.360 nan 0.000 0.504 209 V N 1.849 121.707 119.914 -0.094 0.000 2.332 209 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 209 V C 2.158 178.200 176.094 -0.087 0.000 1.055 209 V CA 2.204 64.412 62.300 -0.152 0.000 1.038 209 V CB -0.581 31.136 31.823 -0.176 0.000 0.651 209 V HN 0.539 nan 8.190 nan 0.000 0.450 210 D N 0.371 120.740 120.400 -0.052 0.000 2.144 210 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 210 D C 2.082 178.353 176.300 -0.048 0.000 0.978 210 D CA 1.733 55.708 54.000 -0.042 0.000 0.833 210 D CB -0.241 40.533 40.800 -0.044 0.000 0.961 210 D HN 0.417 nan 8.370 nan 0.000 0.470 211 G N 0.959 109.729 108.800 -0.050 0.000 2.421 211 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.217 211 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.217 211 G C 2.062 176.929 174.900 -0.054 0.000 1.143 211 G CA 0.290 45.362 45.100 -0.047 0.000 0.784 211 G HN 0.294 nan 8.290 nan 0.000 0.541 212 L N -0.094 121.087 121.223 -0.071 0.000 2.046 212 L HA 0.021 4.362 4.340 -0.000 0.000 0.208 212 L C 2.840 179.661 176.870 -0.080 0.000 1.077 212 L CA 0.615 55.404 54.840 -0.083 0.000 0.747 212 L CB -0.270 41.716 42.059 -0.120 0.000 0.896 212 L HN 0.176 nan 8.230 nan 0.000 0.432 213 L N -0.740 120.439 121.223 -0.075 0.000 2.109 213 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 213 L C 2.558 179.409 176.870 -0.031 0.000 1.086 213 L CA 1.091 55.901 54.840 -0.051 0.000 0.760 213 L CB -0.410 41.645 42.059 -0.007 0.000 0.910 213 L HN 0.335 nan 8.230 nan 0.000 0.437 214 E N 0.445 120.623 120.200 -0.035 0.000 2.110 214 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 214 E C 2.235 178.817 176.600 -0.030 0.000 0.988 214 E CA 0.973 57.354 56.400 -0.031 0.000 0.804 214 E CB 0.179 29.858 29.700 -0.035 0.000 0.745 214 E HN 0.368 nan 8.360 nan 0.000 0.458 215 R N -0.608 119.871 120.500 -0.035 0.000 2.236 215 R HA 0.057 4.397 4.340 -0.000 0.000 0.208 215 R C 1.738 178.018 176.300 -0.032 0.000 1.036 215 R CA 0.628 56.709 56.100 -0.032 0.000 1.001 215 R CB 0.196 30.475 30.300 -0.035 0.000 0.896 215 R HN 0.045 nan 8.270 nan 0.000 0.464 216 A N 0.270 123.068 122.820 -0.037 0.000 2.275 216 A HA 0.228 4.548 4.320 -0.000 0.000 0.212 216 A C 1.246 178.817 177.584 -0.021 0.000 1.201 216 A CA 0.540 52.556 52.037 -0.035 0.000 0.843 216 A CB 0.038 19.006 19.000 -0.053 0.000 0.873 216 A HN 0.358 nan 8.150 nan 0.000 0.492 217 G N -0.145 108.645 108.800 -0.016 0.000 2.249 217 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.273 217 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.273 217 G C 0.010 174.913 174.900 0.006 0.000 1.036 217 G CA 0.444 45.540 45.100 -0.007 0.000 0.824 217 G HN 0.536 nan 8.290 nan 0.000 0.504 218 I N 1.264 121.842 120.570 0.015 0.000 2.281 218 I HA 0.214 4.384 4.170 -0.000 0.000 0.293 218 I C 0.998 177.143 176.117 0.047 0.000 1.085 218 I CA -0.509 60.827 61.300 0.059 0.000 1.257 218 I CB 0.823 38.875 38.000 0.086 0.000 1.430 218 I HN 0.152 nan 8.210 nan 0.000 0.489 219 K N 7.363 127.780 120.400 0.029 0.000 2.401 219 K HA 0.312 4.632 4.320 -0.000 0.000 0.278 219 K C -0.364 176.195 176.600 -0.069 0.000 1.018 219 K CA -0.057 56.220 56.287 -0.015 0.000 0.981 219 K CB 0.853 33.349 32.500 -0.007 0.000 0.933 219 K HN 0.697 nan 8.250 nan 0.000 0.477 220 R N 2.490 122.900 120.500 -0.150 0.000 2.502 220 R HA 0.316 4.656 4.340 -0.000 0.000 0.298 220 R C -0.571 175.604 176.300 -0.207 0.000 1.018 220 R CA -0.562 55.331 56.100 -0.345 0.000 0.899 220 R CB 1.266 31.236 30.300 -0.551 0.000 1.181 220 R HN 0.755 nan 8.270 nan 0.000 0.444 221 R N 3.910 124.345 120.500 -0.108 0.000 2.488 221 R HA 0.112 4.452 4.340 -0.000 0.000 0.306 221 R C -0.143 176.156 176.300 -0.002 0.000 1.271 221 R CA 0.137 56.224 56.100 -0.022 0.000 1.022 221 R CB 0.305 30.620 30.300 0.025 0.000 1.054 221 R HN 0.235 nan 8.270 nan 0.000 0.500 222 M N 3.542 123.117 119.600 -0.042 0.000 2.974 222 M HA 0.092 4.572 4.480 -0.000 0.000 0.301 222 M C 1.285 177.581 176.300 -0.007 0.000 1.409 222 M CA 0.038 55.322 55.300 -0.027 0.000 1.515 222 M CB 0.478 33.045 32.600 -0.055 0.000 1.163 222 M HN 0.338 nan 8.290 nan 0.000 0.520 223 R N 1.205 121.713 120.500 0.014 0.000 2.091 223 R HA -0.005 4.335 4.340 -0.000 0.000 0.238 223 R C 0.195 176.493 176.300 -0.003 0.000 1.136 223 R CA 1.085 57.188 56.100 0.005 0.000 0.959 223 R CB -0.020 30.286 30.300 0.011 0.000 0.856 223 R HN 0.531 nan 8.270 nan 0.000 0.437 224 L N -0.894 120.327 121.223 -0.003 0.000 2.482 224 L HA 0.419 4.759 4.340 -0.000 0.000 0.263 224 L C -1.595 175.259 176.870 -0.028 0.000 0.957 224 L CA -0.626 54.205 54.840 -0.015 0.000 0.836 224 L CB 2.525 44.578 42.059 -0.010 0.000 1.324 224 L HN -0.272 nan 8.230 nan 0.000 0.406 225 V N 4.659 124.547 119.914 -0.044 0.000 2.588 225 V HA 0.809 4.929 4.120 -0.000 0.000 0.304 225 V C -0.622 175.421 176.094 -0.085 0.000 1.042 225 V CA -0.358 61.900 62.300 -0.070 0.000 0.877 225 V CB 2.085 33.866 31.823 -0.071 0.000 0.996 225 V HN 0.739 nan 8.190 nan 0.000 0.425 226 V N 2.881 122.720 119.914 -0.124 0.000 2.914 226 V HA 0.665 4.785 4.120 -0.000 0.000 0.314 226 V C -2.034 173.925 176.094 -0.225 0.000 1.084 226 V CA -1.825 60.393 62.300 -0.137 0.000 0.963 226 V CB 2.146 33.902 31.823 -0.113 0.000 1.025 226 V HN 0.593 nan 8.190 nan 0.000 0.432 227 P HA 0.059 nan 4.420 nan 0.000 0.225 227 P C 0.065 176.899 177.300 -0.776 0.000 1.156 227 P CA 1.256 64.062 63.100 -0.490 0.000 0.787 227 P CB 0.120 31.531 31.700 -0.481 0.000 0.802 228 H N -3.142 115.806 119.070 -0.204 0.000 2.966 228 H HA 0.240 4.796 4.556 -0.000 0.000 0.330 228 H C 0.098 175.249 175.328 -0.296 0.000 1.292 228 H CA -0.690 55.233 56.048 -0.207 0.000 1.127 228 H CB 0.230 29.973 29.762 -0.033 0.000 1.863 228 H HN -0.213 nan 8.280 nan 0.000 0.543 229 F N 0.250 120.216 119.950 0.026 0.000 2.743 229 F HA 0.099 4.626 4.527 -0.000 0.000 0.297 229 F C 2.441 178.260 175.800 0.032 0.000 1.131 229 F CA 0.191 58.112 58.000 -0.132 0.000 1.426 229 F CB 0.071 38.809 39.000 -0.437 0.000 1.116 229 F HN 0.433 nan 8.300 nan 0.000 0.583 230 I N 0.354 121.056 120.570 0.219 0.000 2.194 230 I HA -0.347 3.823 4.170 -0.000 0.000 0.246 230 I C 2.159 178.355 176.117 0.132 0.000 1.093 230 I CA 1.774 63.187 61.300 0.187 0.000 1.355 230 I CB 0.009 38.085 38.000 0.126 0.000 1.046 230 I HN 0.078 nan 8.210 nan 0.000 0.413 231 A N 0.085 122.952 122.820 0.077 0.000 2.345 231 A HA 0.176 4.496 4.320 -0.000 0.000 0.225 231 A C 1.837 179.410 177.584 -0.019 0.000 1.243 231 A CA -0.134 51.911 52.037 0.014 0.000 0.875 231 A CB -0.412 18.596 19.000 0.014 0.000 0.929 231 A HN 0.418 nan 8.150 nan 0.000 0.502 232 I N 0.214 120.818 120.570 0.057 0.000 2.179 232 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 232 I C 2.616 178.706 176.117 -0.044 0.000 1.088 232 I CA 1.713 63.059 61.300 0.078 0.000 1.357 232 I CB -1.745 36.405 38.000 0.250 0.000 1.051 232 I HN 0.349 nan 8.210 nan 0.000 0.409 233 G N 2.248 110.894 108.800 -0.256 0.000 2.511 233 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 233 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 233 G C -0.477 173.935 174.900 -0.813 0.000 1.218 233 G CA 0.779 45.391 45.100 -0.814 0.000 0.788 233 G HN 0.290 nan 8.290 nan 0.000 0.560 234 P HA -0.091 nan 4.420 nan 0.000 0.216 234 P C 1.928 179.220 177.300 -0.015 0.000 1.153 234 P CA 0.917 63.890 63.100 -0.213 0.000 0.858 234 P CB -0.114 31.530 31.700 -0.094 0.000 0.789 235 I N -1.337 119.207 120.570 -0.044 0.000 2.179 235 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 235 I C 2.346 178.490 176.117 0.044 0.000 1.088 235 I CA 1.349 62.656 61.300 0.013 0.000 1.357 235 I CB -0.660 37.343 38.000 0.005 0.000 1.051 235 I HN -0.133 nan 8.210 nan 0.000 0.409 236 L N -0.331 120.920 121.223 0.046 0.000 2.191 236 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 236 L C 2.669 179.624 176.870 0.142 0.000 1.103 236 L CA 1.212 56.111 54.840 0.097 0.000 0.769 236 L CB -0.994 41.126 42.059 0.101 0.000 0.908 236 L HN 0.454 nan 8.230 nan 0.000 0.438 237 H N -0.055 119.051 119.070 0.059 0.000 2.389 237 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 237 H C 1.839 177.218 175.328 0.084 0.000 1.081 237 H CA 1.631 57.741 56.048 0.104 0.000 1.345 237 H CB 0.529 30.390 29.762 0.164 0.000 1.393 237 H HN 0.259 nan 8.280 nan 0.000 0.520 238 S N -0.058 115.634 115.700 -0.013 0.000 2.556 238 S HA 0.046 4.516 4.470 -0.000 0.000 0.216 238 S C 0.634 175.207 174.600 -0.045 0.000 0.970 238 S CA 0.352 58.509 58.200 -0.073 0.000 0.912 238 S CB 0.505 63.717 63.200 0.021 0.000 0.790 238 S HN 0.611 nan 8.310 nan 0.000 0.504 239 T N -1.164 113.385 114.554 -0.008 0.000 2.831 239 T HA 0.471 4.821 4.350 -0.000 0.000 0.287 239 T C -0.940 173.780 174.700 0.033 0.000 1.070 239 T CA -0.724 61.378 62.100 0.003 0.000 1.010 239 T CB 1.284 70.164 68.868 0.019 0.000 1.264 239 T HN -0.247 nan 8.240 nan 0.000 0.532 240 D N 0.308 120.719 120.400 0.018 0.000 2.342 240 D HA 0.289 4.929 4.640 -0.000 0.000 0.221 240 D C 0.514 176.961 176.300 0.244 0.000 1.101 240 D CA -0.091 53.952 54.000 0.072 0.000 0.837 240 D CB -0.182 40.511 40.800 -0.179 0.000 0.938 240 D HN 0.432 nan 8.370 nan 0.000 0.508 241 L N 1.359 122.647 121.223 0.107 0.000 2.483 241 L HA 0.192 4.532 4.340 -0.000 0.000 0.275 241 L C 0.922 177.804 176.870 0.020 0.000 1.220 241 L CA -0.099 54.762 54.840 0.035 0.000 0.833 241 L CB 0.407 42.481 42.059 0.025 0.000 1.102 241 L HN 0.007 nan 8.230 nan 0.000 0.490 242 I N -0.416 120.082 120.570 -0.120 0.000 2.910 242 I HA 0.926 5.096 4.170 -0.000 0.000 0.310 242 I C -0.588 175.525 176.117 -0.007 0.000 1.043 242 I CA -0.735 60.516 61.300 -0.081 0.000 1.053 242 I CB 2.147 40.001 38.000 -0.243 0.000 1.242 242 I HN 0.609 nan 8.210 nan 0.000 0.452 243 A N 2.331 125.216 122.820 0.108 0.000 2.539 243 A HA 0.740 5.060 4.320 -0.000 0.000 0.296 243 A C -0.717 176.999 177.584 0.221 0.000 1.073 243 A CA -0.568 51.570 52.037 0.168 0.000 0.700 243 A CB 1.828 20.920 19.000 0.153 0.000 1.296 243 A HN 0.720 nan 8.150 nan 0.000 0.405 244 T N 1.768 116.492 114.554 0.282 0.000 2.770 244 T HA 0.574 4.924 4.350 -0.000 0.000 0.297 244 T C -0.318 174.598 174.700 0.361 0.000 0.997 244 T CA -0.141 62.159 62.100 0.333 0.000 0.949 244 T CB 0.300 69.477 68.868 0.516 0.000 0.941 244 T HN 1.542 nan 8.240 nan 0.000 0.457 245 V N 2.311 122.421 119.914 0.326 0.000 3.007 245 V HA 0.774 4.894 4.120 -0.000 0.000 0.311 245 V C -3.104 173.022 176.094 0.054 0.000 1.120 245 V CA -3.382 59.063 62.300 0.241 0.000 0.980 245 V CB 1.874 33.826 31.823 0.215 0.000 1.033 245 V HN 0.392 nan 8.190 nan 0.000 0.429 246 P HA 0.121 nan 4.420 nan 0.000 0.267 246 P C 0.598 177.738 177.300 -0.265 0.000 1.200 246 P CA 0.259 62.979 63.100 -0.634 0.000 0.772 246 P CB 0.608 31.677 31.700 -1.053 0.000 0.855 247 E N 2.374 122.457 120.200 -0.194 0.000 2.152 247 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 247 E C 1.509 178.056 176.600 -0.088 0.000 0.983 247 E CA 0.931 57.281 56.400 -0.084 0.000 0.818 247 E CB 0.106 29.773 29.700 -0.055 0.000 0.758 247 E HN 0.295 nan 8.360 nan 0.000 0.467 248 R N -0.609 119.815 120.500 -0.127 0.000 2.148 248 R HA -0.086 4.254 4.340 -0.000 0.000 0.223 248 R C 2.107 178.371 176.300 -0.061 0.000 1.088 248 R CA 0.927 56.922 56.100 -0.176 0.000 0.985 248 R CB -0.234 29.722 30.300 -0.574 0.000 0.880 248 R HN 0.177 nan 8.270 nan 0.000 0.451 249 F N 1.063 120.874 119.950 -0.232 0.000 2.113 249 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 249 F C 2.152 177.892 175.800 -0.100 0.000 1.103 249 F CA 1.416 59.295 58.000 -0.202 0.000 1.248 249 F CB -0.339 38.441 39.000 -0.367 0.000 0.999 249 F HN -0.027 nan 8.300 nan 0.000 0.475 250 A N -0.529 122.263 122.820 -0.046 0.000 1.972 250 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 250 A C 2.350 179.852 177.584 -0.137 0.000 1.169 250 A CA 1.652 53.631 52.037 -0.095 0.000 0.635 250 A CB -1.384 17.605 19.000 -0.018 0.000 0.810 250 A HN 0.340 nan 8.150 nan 0.000 0.446 251 V N -0.409 119.442 119.914 -0.106 0.000 2.379 251 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 251 V C 2.457 178.496 176.094 -0.092 0.000 1.044 251 V CA 2.210 64.464 62.300 -0.076 0.000 1.036 251 V CB -0.505 31.296 31.823 -0.036 0.000 0.664 251 V HN 0.615 nan 8.190 nan 0.000 0.453 252 R N -1.761 118.666 120.500 -0.121 0.000 2.339 252 R HA -0.017 4.323 4.340 -0.000 0.000 0.199 252 R C 1.577 177.773 176.300 -0.173 0.000 1.018 252 R CA 1.280 57.300 56.100 -0.134 0.000 1.036 252 R CB -0.419 29.808 30.300 -0.122 0.000 0.899 252 R HN 0.583 nan 8.270 nan 0.000 0.473 253 C N -2.275 116.910 119.300 -0.192 0.000 3.637 253 C HA 0.245 4.705 4.460 -0.000 0.000 0.439 253 C C 1.762 176.764 174.990 0.020 0.000 1.443 253 C CA -0.510 58.463 59.018 -0.075 0.000 2.037 253 C CB 0.284 27.846 27.740 -0.297 0.000 2.957 253 C HN 0.530 nan 8.230 nan 0.000 0.669 254 E N 0.919 121.087 120.200 -0.054 0.000 2.012 254 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 254 E C 2.019 178.598 176.600 -0.035 0.000 1.007 254 E CA 1.680 58.056 56.400 -0.041 0.000 0.816 254 E CB -0.113 29.548 29.700 -0.065 0.000 0.762 254 E HN 0.378 nan 8.360 nan 0.000 0.451 255 V N 1.288 121.162 119.914 -0.067 0.000 2.261 255 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 255 V C -0.698 175.306 176.094 -0.149 0.000 1.047 255 V CA 2.089 64.336 62.300 -0.088 0.000 1.015 255 V CB -1.544 30.226 31.823 -0.088 0.000 0.642 255 V HN 0.240 nan 8.190 nan 0.000 0.446 256 P HA -0.177 nan 4.420 nan 0.000 0.216 256 P C 1.248 178.155 177.300 -0.654 0.000 1.157 256 P CA 1.873 64.674 63.100 -0.499 0.000 0.880 256 P CB -0.119 31.186 31.700 -0.658 0.000 0.791 257 F N -2.757 117.119 119.950 -0.124 0.000 2.653 257 F HA 0.415 4.942 4.527 -0.000 0.000 0.304 257 F C 1.239 177.016 175.800 -0.039 0.000 1.092 257 F CA 0.118 58.029 58.000 -0.147 0.000 1.279 257 F CB -0.199 38.755 39.000 -0.075 0.000 1.044 257 F HN -0.109 nan 8.300 nan 0.000 0.564 258 G N 2.129 110.977 108.800 0.081 0.000 2.370 258 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.295 258 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.295 258 G C -0.977 174.000 174.900 0.129 0.000 1.045 258 G CA -0.369 44.795 45.100 0.106 0.000 1.199 258 G HN 0.124 nan 8.290 nan 0.000 0.513 259 L N 0.492 121.749 121.223 0.056 0.000 2.388 259 L HA 0.852 5.192 4.340 -0.000 0.000 0.264 259 L C 0.764 177.562 176.870 -0.120 0.000 0.998 259 L CA -0.438 54.396 54.840 -0.010 0.000 0.817 259 L CB 2.195 44.261 42.059 0.012 0.000 1.338 259 L HN 0.495 nan 8.230 nan 0.000 0.414 260 T N -1.947 112.428 114.554 -0.298 0.000 2.938 260 T HA 0.901 5.251 4.350 -0.000 0.000 0.285 260 T C -0.016 174.341 174.700 -0.572 0.000 1.028 260 T CA -0.592 61.281 62.100 -0.378 0.000 1.005 260 T CB 1.916 70.580 68.868 -0.340 0.000 1.157 260 T HN 0.693 nan 8.240 nan 0.000 0.550 261 T N -2.358 111.964 114.554 -0.387 0.000 2.888 261 T HA 0.779 5.129 4.350 -0.000 0.000 0.288 261 T C -0.500 174.107 174.700 -0.155 0.000 1.063 261 T CA -0.717 61.199 62.100 -0.307 0.000 1.010 261 T CB 1.680 70.464 68.868 -0.140 0.000 1.214 261 T HN 1.036 nan 8.240 nan 0.000 0.533 262 S N 0.498 116.189 115.700 -0.015 0.000 2.564 262 S HA 0.718 5.188 4.470 -0.000 0.000 0.274 262 S C -3.196 171.434 174.600 0.050 0.000 1.124 262 S CA -1.348 56.900 58.200 0.080 0.000 0.869 262 S CB 1.257 64.585 63.200 0.214 0.000 1.105 262 S HN 0.620 nan 8.310 nan 0.000 0.472 263 P HA 0.118 nan 4.420 nan 0.000 0.265 263 P C -0.751 176.603 177.300 0.090 0.000 1.187 263 P CA 0.169 63.310 63.100 0.069 0.000 0.766 263 P CB 0.077 31.815 31.700 0.062 0.000 0.820 264 H N 5.575 124.662 119.070 0.028 0.000 2.848 264 H HA 0.057 4.613 4.556 0.000 0.000 0.317 264 H C -1.118 174.152 175.328 -0.095 0.000 1.046 264 H CA -1.712 54.315 56.048 -0.034 0.000 1.470 264 H CB 0.481 30.228 29.762 -0.024 0.000 1.483 264 H HN 0.334 nan 8.280 nan 0.000 0.548 265 P HA -0.008 nan 4.420 nan 0.000 0.223 265 P C 0.079 177.294 177.300 -0.142 0.000 1.151 265 P CA 0.375 63.460 63.100 -0.025 0.000 0.787 265 P CB 0.404 32.076 31.700 -0.047 0.000 0.788 266 A N 0.805 123.417 122.820 -0.346 0.000 2.304 266 A HA 0.286 4.606 4.320 -0.000 0.000 0.271 266 A C 0.134 177.563 177.584 -0.259 0.000 1.091 266 A CA -0.479 51.336 52.037 -0.370 0.000 0.812 266 A CB 0.152 18.806 19.000 -0.576 0.000 1.056 266 A HN -0.041 nan 8.150 nan 0.000 0.489 267 K N 1.490 121.787 120.400 -0.172 0.000 2.171 267 K HA 0.357 4.677 4.320 -0.000 0.000 0.274 267 K C -1.120 175.406 176.600 -0.122 0.000 1.110 267 K CA 0.372 56.596 56.287 -0.105 0.000 0.952 267 K CB 0.031 32.491 32.500 -0.066 0.000 1.309 267 K HN 0.503 nan 8.250 nan 0.000 0.414 268 L N 5.011 126.167 121.223 -0.112 0.000 2.309 268 L HA 0.430 4.770 4.340 -0.000 0.000 0.282 268 L C -1.693 175.184 176.870 0.012 0.000 1.036 268 L CA -2.155 52.625 54.840 -0.099 0.000 0.806 268 L CB 1.035 42.999 42.059 -0.158 0.000 1.220 268 L HN 0.444 nan 8.230 nan 0.000 0.429 269 P HA 0.183 nan 4.420 nan 0.000 0.278 269 P C -1.200 176.197 177.300 0.162 0.000 1.238 269 P CA -0.564 62.571 63.100 0.058 0.000 0.794 269 P CB 0.910 32.622 31.700 0.021 0.000 0.955 270 D N 0.871 121.365 120.400 0.157 0.000 2.357 270 D HA 0.259 4.899 4.640 -0.000 0.000 0.242 270 D C 0.100 176.509 176.300 0.181 0.000 1.153 270 D CA 0.100 54.217 54.000 0.196 0.000 0.918 270 D CB 0.668 41.546 40.800 0.131 0.000 1.181 270 D HN 0.317 nan 8.370 nan 0.000 0.435 271 I N -0.061 120.628 120.570 0.198 0.000 2.465 271 I HA 0.511 4.681 4.170 -0.000 0.000 0.291 271 I C -0.916 175.238 176.117 0.062 0.000 1.014 271 I CA -0.849 60.525 61.300 0.123 0.000 1.093 271 I CB 1.438 39.502 38.000 0.107 0.000 1.267 271 I HN 0.333 nan 8.210 nan 0.000 0.431 272 A N 8.326 131.149 122.820 0.005 0.000 2.366 272 A HA 0.565 4.885 4.320 -0.000 0.000 0.272 272 A C -0.537 176.960 177.584 -0.144 0.000 1.135 272 A CA -0.412 51.584 52.037 -0.069 0.000 0.804 272 A CB 0.252 19.224 19.000 -0.047 0.000 1.064 272 A HN 0.576 nan 8.150 nan 0.000 0.499 273 I N 3.568 123.922 120.570 -0.360 0.000 2.339 273 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 273 I C -0.355 175.533 176.117 -0.382 0.000 0.994 273 I CA -0.450 60.590 61.300 -0.433 0.000 1.191 273 I CB 0.938 38.402 38.000 -0.894 0.000 1.343 273 I HN 0.614 nan 8.210 nan 0.000 0.458 274 N N 5.324 123.903 118.700 -0.201 0.000 2.404 274 N HA 0.528 5.268 4.740 -0.000 0.000 0.297 274 N C -0.952 174.398 175.510 -0.267 0.000 1.163 274 N CA -0.653 52.220 53.050 -0.295 0.000 0.864 274 N CB 2.989 41.166 38.487 -0.517 0.000 1.247 274 N HN 0.357 nan 8.380 nan 0.000 0.510 275 L N 1.024 122.057 121.223 -0.317 0.000 2.313 275 L HA 0.599 4.939 4.340 -0.000 0.000 0.283 275 L C -1.620 175.161 176.870 -0.148 0.000 1.013 275 L CA -0.266 54.477 54.840 -0.163 0.000 0.816 275 L CB 0.317 42.327 42.059 -0.082 0.000 1.236 275 L HN 0.349 nan 8.230 nan 0.000 0.419 276 F N 4.406 124.436 119.950 0.133 0.000 2.495 276 F HA 0.672 5.199 4.527 -0.000 0.000 0.327 276 F C -0.775 175.270 175.800 0.408 0.000 1.103 276 F CA -0.140 57.951 58.000 0.151 0.000 0.949 276 F CB 1.427 40.428 39.000 0.001 0.000 1.142 276 F HN 0.634 nan 8.300 nan 0.000 0.457 277 W N 2.489 124.029 121.300 0.399 0.000 3.033 277 W HA 0.520 5.180 4.660 0.000 0.000 0.336 277 W C -1.146 175.695 176.519 0.537 0.000 1.173 277 W CA -1.045 56.532 57.345 0.386 0.000 1.185 277 W CB 0.507 30.088 29.460 0.201 0.000 1.425 277 W HN 0.508 nan 8.180 nan 0.000 0.536 278 H N 1.419 120.808 119.070 0.532 0.000 2.679 278 H HA 0.289 4.845 4.556 0.000 0.000 0.369 278 H C 0.956 176.464 175.328 0.300 0.000 1.178 278 H CA 0.911 57.071 56.048 0.186 0.000 1.419 278 H CB 2.138 31.980 29.762 0.132 0.000 1.458 278 H HN 0.814 nan 8.280 nan 0.000 0.605 279 A N 4.145 126.642 122.820 -0.539 0.000 2.014 279 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 279 A C 2.207 179.750 177.584 -0.069 0.000 1.163 279 A CA 0.722 52.707 52.037 -0.087 0.000 0.652 279 A CB -0.195 18.713 19.000 -0.152 0.000 0.808 279 A HN 0.760 nan 8.150 nan 0.000 0.449 280 K N -1.359 118.974 120.400 -0.111 0.000 2.218 280 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 280 K C 0.285 176.605 176.600 -0.466 0.000 1.046 280 K CA 1.517 57.658 56.287 -0.244 0.000 0.933 280 K CB -0.244 32.044 32.500 -0.353 0.000 0.728 280 K HN 0.748 nan 8.250 nan 0.000 0.454 281 Y N -1.025 119.377 120.300 0.169 0.000 2.660 281 Y HA 0.107 4.657 4.550 0.000 0.000 0.254 281 Y C 1.309 177.268 175.900 0.099 0.000 1.176 281 Y CA -0.554 57.628 58.100 0.137 0.000 1.195 281 Y CB -0.043 38.520 38.460 0.172 0.000 1.190 281 Y HN 0.011 nan 8.280 nan 0.000 0.535 282 N N 1.408 120.207 118.700 0.166 0.000 2.272 282 N HA -0.154 4.586 4.740 -0.000 0.000 0.185 282 N C 1.345 176.815 175.510 -0.066 0.000 1.014 282 N CA 1.541 54.600 53.050 0.015 0.000 0.870 282 N CB 0.102 38.432 38.487 -0.261 0.000 0.975 282 N HN 0.251 nan 8.380 nan 0.000 0.433 283 R N -0.721 119.766 120.500 -0.023 0.000 2.535 283 R HA 0.138 4.478 4.340 -0.000 0.000 0.323 283 R C -0.779 175.528 176.300 0.011 0.000 0.979 283 R CA -0.279 55.808 56.100 -0.022 0.000 1.120 283 R CB 0.269 30.558 30.300 -0.019 0.000 1.306 283 R HN 0.210 nan 8.270 nan 0.000 0.540 284 D N 1.202 121.633 120.400 0.051 0.000 2.412 284 D HA 0.015 4.655 4.640 -0.000 0.000 0.257 284 D C -1.564 174.769 176.300 0.054 0.000 1.217 284 D CA -1.572 52.484 54.000 0.093 0.000 0.897 284 D CB 1.322 42.254 40.800 0.220 0.000 1.132 284 D HN -0.111 nan 8.370 nan 0.000 0.493 285 P HA -0.052 nan 4.420 nan 0.000 0.218 285 P C 1.241 178.531 177.300 -0.017 0.000 1.148 285 P CA 0.910 64.049 63.100 0.065 0.000 0.822 285 P CB 0.186 31.964 31.700 0.129 0.000 0.784 286 G N -0.407 108.330 108.800 -0.105 0.000 2.394 286 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.214 286 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.214 286 G C 1.682 176.530 174.900 -0.086 0.000 1.176 286 G CA 0.417 45.220 45.100 -0.495 0.000 0.786 286 G HN 0.242 nan 8.290 nan 0.000 0.533 287 N N 0.384 119.131 118.700 0.079 0.000 2.061 287 N HA -0.113 4.627 4.740 -0.000 0.000 0.193 287 N C 2.374 177.797 175.510 -0.145 0.000 1.030 287 N CA 1.426 54.498 53.050 0.037 0.000 0.856 287 N CB -0.218 38.310 38.487 0.068 0.000 1.023 287 N HN 0.289 nan 8.380 nan 0.000 0.424 288 M N -1.231 118.285 119.600 -0.141 0.000 2.159 288 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 288 M C 2.046 178.251 176.300 -0.159 0.000 1.063 288 M CA 1.487 56.663 55.300 -0.206 0.000 1.110 288 M CB -0.414 32.116 32.600 -0.117 0.000 1.374 288 M HN 0.322 nan 8.290 nan 0.000 0.411 289 W N 0.781 121.917 121.300 -0.273 0.000 2.381 289 W HA -0.130 4.530 4.660 -0.000 0.000 0.301 289 W C 1.862 178.223 176.519 -0.263 0.000 1.205 289 W CA 1.175 58.377 57.345 -0.238 0.000 1.285 289 W CB -0.125 29.180 29.460 -0.258 0.000 1.133 289 W HN 0.056 nan 8.180 nan 0.000 0.521 290 L N 0.679 121.701 121.223 -0.336 0.000 2.044 290 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 290 L C 2.783 179.463 176.870 -0.317 0.000 1.075 290 L CA 1.519 56.035 54.840 -0.540 0.000 0.747 290 L CB -0.643 41.117 42.059 -0.499 0.000 0.903 290 L HN -0.039 nan 8.230 nan 0.000 0.435 291 R N -0.443 119.894 120.500 -0.273 0.000 2.112 291 R HA -0.300 4.040 4.340 -0.000 0.000 0.242 291 R C 2.230 178.390 176.300 -0.234 0.000 1.137 291 R CA 2.362 58.296 56.100 -0.276 0.000 0.944 291 R CB -0.486 29.485 30.300 -0.549 0.000 0.857 291 R HN 0.488 nan 8.270 nan 0.000 0.435 292 Q N 0.659 120.270 119.800 -0.314 0.000 2.224 292 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 292 Q C 2.142 177.964 176.000 -0.296 0.000 0.970 292 Q CA 0.903 56.547 55.803 -0.265 0.000 0.865 292 Q CB 0.019 28.608 28.738 -0.247 0.000 0.922 292 Q HN 0.400 nan 8.270 nan 0.000 0.445 293 L N -0.159 120.788 121.223 -0.459 0.000 2.017 293 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 293 L C 1.973 178.633 176.870 -0.351 0.000 1.073 293 L CA 1.299 55.832 54.840 -0.511 0.000 0.745 293 L CB -0.306 41.278 42.059 -0.791 0.000 0.894 293 L HN 0.321 nan 8.230 nan 0.000 0.432 294 F N -0.732 119.075 119.950 -0.237 0.000 2.102 294 F HA -0.254 4.273 4.527 0.000 0.000 0.298 294 F C 2.408 178.225 175.800 0.029 0.000 1.105 294 F CA 1.595 59.593 58.000 -0.004 0.000 1.239 294 F CB -0.460 38.517 39.000 -0.038 0.000 0.991 294 F HN -0.163 nan 8.300 nan 0.000 0.474 295 V N -0.091 119.899 119.914 0.125 0.000 2.343 295 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 295 V C 2.283 178.380 176.094 0.006 0.000 1.051 295 V CA 2.234 64.582 62.300 0.081 0.000 1.036 295 V CB -0.641 31.190 31.823 0.012 0.000 0.654 295 V HN 0.389 nan 8.190 nan 0.000 0.451 296 E N 0.022 120.160 120.200 -0.103 0.000 2.077 296 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 296 E C 2.150 178.622 176.600 -0.213 0.000 0.989 296 E CA 1.402 57.712 56.400 -0.150 0.000 0.800 296 E CB -0.073 29.508 29.700 -0.199 0.000 0.746 296 E HN 0.595 nan 8.360 nan 0.000 0.452 297 L N -0.974 120.009 121.223 -0.400 0.000 2.209 297 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 297 L C 1.625 178.152 176.870 -0.572 0.000 1.094 297 L CA 0.609 55.029 54.840 -0.699 0.000 0.790 297 L CB -0.006 41.227 42.059 -1.377 0.000 0.932 297 L HN 0.162 nan 8.230 nan 0.000 0.447 298 F N -2.164 117.884 119.950 0.162 0.000 2.752 298 F HA 0.185 4.712 4.527 -0.000 0.000 0.310 298 F C 1.442 177.460 175.800 0.363 0.000 1.097 298 F CA -0.373 57.836 58.000 0.348 0.000 1.238 298 F CB 0.418 39.811 39.000 0.655 0.000 1.061 298 F HN -0.245 nan 8.300 nan 0.000 0.591 299 S N 1.075 117.000 115.700 0.375 0.000 2.498 299 S HA 0.046 4.516 4.470 -0.000 0.000 0.281 299 S C 1.257 175.978 174.600 0.201 0.000 1.265 299 S CA 0.229 58.599 58.200 0.283 0.000 1.071 299 S CB 0.622 63.922 63.200 0.167 0.000 0.894 299 S HN 0.400 nan 8.310 nan 0.000 0.491 300 E N 3.923 124.250 120.200 0.211 0.000 2.250 300 E HA 0.270 4.620 4.350 -0.000 0.000 0.192 300 E C 1.031 177.686 176.600 0.092 0.000 0.986 300 E CA 0.412 56.890 56.400 0.129 0.000 0.849 300 E CB -0.964 28.811 29.700 0.124 0.000 0.797 300 E HN 0.857 nan 8.360 nan 0.000 0.482 301 A N 0.000 122.878 122.820 0.097 0.000 2.254 301 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 301 A CA 0.000 52.077 52.037 0.066 0.000 0.836 301 A CB 0.000 19.038 19.000 0.063 0.000 0.831 301 A HN 0.000 nan 8.150 nan 0.000 0.486