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 2exl_1_A DATA FIRST_RESID 72 DATA SEQUENCE KSEKFAFQAE VNRMMKLIIN SLYKNKEIFL RELISNASDA LDKIRLISLT DATA SEQUENCE DENALAGNEE LTVKIKCDKE KNLLHVTDTG VGMTREELVK NLGTIAXXXX DATA SEQUENCE XXXXXXXXXX XXXXXSTSEL IGQFGVGFYS AFLVADKVIV TSKHNNDTQH DATA SEQUENCE IWESDSNEFS VIADPRGNTL GRGTTITLVL KEEASDYLEL DTIKNLVKKY DATA SEQUENCE SQFINFPIYV WSSKTXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXKTVW DWELMN 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.460 176.600 -0.234 0.000 0.988 72 K CA 0.000 56.195 56.287 -0.154 0.000 0.838 72 K CB 0.000 32.406 32.500 -0.157 0.000 1.064 73 S N -0.634 114.951 115.700 -0.192 0.000 2.595 73 S HA -0.064 4.405 4.470 -0.001 0.000 0.235 73 S C 1.192 175.618 174.600 -0.290 0.000 0.974 73 S CA 1.381 59.441 58.200 -0.233 0.000 0.942 73 S CB -0.069 63.062 63.200 -0.115 0.000 0.766 73 S HN 0.681 nan 8.310 nan 0.000 0.536 74 E N 0.112 120.167 120.200 -0.240 0.000 2.473 74 E HA 0.184 4.533 4.350 -0.001 0.000 0.204 74 E C -0.196 176.285 176.600 -0.198 0.000 0.994 74 E CA -0.069 56.272 56.400 -0.098 0.000 0.945 74 E CB 0.409 30.116 29.700 0.012 0.000 0.990 74 E HN 0.229 nan 8.360 nan 0.000 0.493 75 K N 0.814 120.961 120.400 -0.422 0.000 2.201 75 K HA 0.391 4.710 4.320 -0.001 0.000 0.278 75 K C -0.668 175.479 176.600 -0.755 0.000 1.027 75 K CA -0.059 55.982 56.287 -0.409 0.000 0.909 75 K CB 0.904 33.233 32.500 -0.285 0.000 1.062 75 K HN -0.117 nan 8.250 nan 0.000 0.465 76 F N -0.225 119.344 119.950 -0.635 0.000 2.640 76 F HA 0.609 5.136 4.527 0.001 0.000 0.324 76 F C 0.163 175.493 175.800 -0.784 0.000 1.077 76 F CA -1.123 56.426 58.000 -0.752 0.000 0.965 76 F CB 1.683 40.004 39.000 -1.131 0.000 1.351 76 F HN 0.449 nan 8.300 nan 0.000 0.487 77 A N 0.464 123.105 122.820 -0.299 0.000 2.354 77 A HA 0.797 5.116 4.320 -0.001 0.000 0.321 77 A C -1.509 176.047 177.584 -0.047 0.000 1.125 77 A CA -0.564 51.374 52.037 -0.164 0.000 0.799 77 A CB 0.644 19.625 19.000 -0.031 0.000 1.293 77 A HN 0.560 nan 8.150 nan 0.000 0.452 78 F N 0.653 120.719 119.950 0.194 0.000 2.389 78 F HA 0.316 4.842 4.527 -0.002 0.000 0.337 78 F C 1.199 177.095 175.800 0.160 0.000 1.112 78 F CA 0.320 58.483 58.000 0.272 0.000 1.192 78 F CB 1.079 40.217 39.000 0.230 0.000 1.185 78 F HN 0.687 nan 8.300 nan 0.000 0.552 79 Q N 1.946 121.975 119.800 0.382 0.000 2.392 79 Q HA 0.187 4.526 4.340 -0.001 0.000 0.262 79 Q C 0.942 177.042 176.000 0.167 0.000 1.003 79 Q CA 0.121 56.055 55.803 0.219 0.000 0.888 79 Q CB 1.408 30.258 28.738 0.188 0.000 1.260 79 Q HN 0.931 nan 8.270 nan 0.000 0.435 80 A N 3.934 126.818 122.820 0.105 0.000 1.884 80 A HA -0.297 4.022 4.320 -0.001 0.000 0.219 80 A C 1.651 179.253 177.584 0.029 0.000 1.197 80 A CA 2.194 54.269 52.037 0.062 0.000 0.637 80 A CB -0.640 18.386 19.000 0.043 0.000 0.827 80 A HN 0.949 nan 8.150 nan 0.000 0.450 81 E N -0.440 119.778 120.200 0.030 0.000 2.130 81 E HA -0.139 4.211 4.350 -0.001 0.000 0.196 81 E C 1.953 178.526 176.600 -0.044 0.000 0.998 81 E CA 1.309 57.710 56.400 0.002 0.000 0.806 81 E CB -0.510 29.201 29.700 0.018 0.000 0.738 81 E HN 0.388 nan 8.360 nan 0.000 0.459 82 V N 1.573 121.464 119.914 -0.038 0.000 2.295 82 V HA -0.290 3.830 4.120 -0.001 0.000 0.246 82 V C 1.844 177.758 176.094 -0.300 0.000 1.049 82 V CA 1.834 64.019 62.300 -0.192 0.000 1.024 82 V CB -0.582 31.190 31.823 -0.086 0.000 0.648 82 V HN 0.307 nan 8.190 nan 0.000 0.447 83 N N 0.491 119.082 118.700 -0.182 0.000 2.061 83 N HA -0.196 4.544 4.740 -0.001 0.000 0.193 83 N C 1.968 177.377 175.510 -0.170 0.000 1.030 83 N CA 1.701 54.632 53.050 -0.197 0.000 0.856 83 N CB -0.390 38.052 38.487 -0.074 0.000 1.023 83 N HN 0.504 nan 8.380 nan 0.000 0.424 84 R N 0.008 120.443 120.500 -0.108 0.000 2.081 84 R HA -0.072 4.267 4.340 -0.001 0.000 0.235 84 R C 2.145 178.388 176.300 -0.096 0.000 1.131 84 R CA 1.168 57.220 56.100 -0.080 0.000 0.960 84 R CB -0.313 29.959 30.300 -0.046 0.000 0.856 84 R HN 0.180 nan 8.270 nan 0.000 0.436 85 M N 0.660 120.181 119.600 -0.131 0.000 2.086 85 M HA -0.099 4.381 4.480 -0.001 0.000 0.261 85 M C 2.033 178.245 176.300 -0.147 0.000 1.067 85 M CA 1.739 56.962 55.300 -0.128 0.000 1.116 85 M CB -0.187 32.317 32.600 -0.161 0.000 1.348 85 M HN 0.063 nan 8.290 nan 0.000 0.407 86 M N -0.646 118.799 119.600 -0.258 0.000 2.159 86 M HA -0.248 4.231 4.480 -0.001 0.000 0.263 86 M C 1.972 178.206 176.300 -0.109 0.000 1.063 86 M CA 1.622 56.801 55.300 -0.202 0.000 1.110 86 M CB -0.422 31.969 32.600 -0.348 0.000 1.374 86 M HN 0.212 nan 8.290 nan 0.000 0.411 87 K N 0.311 120.641 120.400 -0.116 0.000 2.147 87 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 87 K C 1.840 178.425 176.600 -0.025 0.000 1.049 87 K CA 1.017 57.263 56.287 -0.069 0.000 0.936 87 K CB -0.161 32.298 32.500 -0.069 0.000 0.722 87 K HN 0.345 nan 8.250 nan 0.000 0.446 88 L N 0.683 121.893 121.223 -0.021 0.000 2.005 88 L HA -0.179 4.161 4.340 -0.001 0.000 0.207 88 L C 2.336 179.227 176.870 0.034 0.000 1.072 88 L CA 1.181 56.026 54.840 0.008 0.000 0.744 88 L CB -0.424 41.637 42.059 0.003 0.000 0.895 88 L HN 0.133 nan 8.230 nan 0.000 0.433 89 I N -0.173 120.418 120.570 0.034 0.000 2.151 89 I HA -0.344 3.825 4.170 -0.001 0.000 0.243 89 I C 2.439 178.605 176.117 0.082 0.000 1.080 89 I CA 1.274 62.610 61.300 0.059 0.000 1.339 89 I CB -0.289 37.757 38.000 0.075 0.000 1.039 89 I HN 0.221 nan 8.210 nan 0.000 0.409 90 I N 0.799 121.414 120.570 0.075 0.000 2.226 90 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 90 I C 1.967 178.180 176.117 0.160 0.000 1.100 90 I CA 1.969 63.328 61.300 0.099 0.000 1.374 90 I CB -1.487 36.541 38.000 0.046 0.000 1.057 90 I HN 0.362 nan 8.210 nan 0.000 0.413 91 N N 0.424 119.199 118.700 0.124 0.000 2.354 91 N HA -0.103 4.637 4.740 -0.001 0.000 0.179 91 N C 1.578 177.269 175.510 0.301 0.000 1.021 91 N CA 1.212 54.363 53.050 0.167 0.000 0.887 91 N CB 0.091 38.623 38.487 0.075 0.000 0.974 91 N HN 0.350 nan 8.380 nan 0.000 0.437 92 S N -0.720 115.091 115.700 0.185 0.000 2.523 92 S HA 0.248 4.718 4.470 -0.001 0.000 0.217 92 S C 1.031 175.626 174.600 -0.009 0.000 0.996 92 S CA -0.234 58.028 58.200 0.103 0.000 0.921 92 S CB 0.251 63.485 63.200 0.057 0.000 0.829 92 S HN 0.137 nan 8.310 nan 0.000 0.495 93 L N 0.871 122.105 121.223 0.018 0.000 3.016 93 L HA 0.332 4.671 4.340 -0.001 0.000 0.267 93 L C 1.302 178.129 176.870 -0.071 0.000 1.182 93 L CA -0.244 54.566 54.840 -0.051 0.000 0.997 93 L CB -0.109 41.960 42.059 0.016 0.000 1.354 93 L HN 0.428 nan 8.230 nan 0.000 0.569 94 Y N -0.636 119.689 120.300 0.042 0.000 2.651 94 Y HA -0.077 4.473 4.550 -0.001 0.000 0.293 94 Y C 1.693 177.626 175.900 0.055 0.000 1.151 94 Y CA 0.632 58.759 58.100 0.045 0.000 1.362 94 Y CB -0.654 37.826 38.460 0.033 0.000 0.973 94 Y HN -0.014 nan 8.280 nan 0.000 0.561 95 K N 0.596 120.701 120.400 -0.491 0.000 2.372 95 K HA 0.120 4.439 4.320 -0.001 0.000 0.200 95 K C 0.057 176.608 176.600 -0.083 0.000 1.022 95 K CA 0.035 56.156 56.287 -0.277 0.000 1.125 95 K CB 0.123 32.374 32.500 -0.415 0.000 0.855 95 K HN 0.355 nan 8.250 nan 0.000 0.524 96 N N 0.813 119.497 118.700 -0.028 0.000 2.658 96 N HA 0.058 4.798 4.740 -0.001 0.000 0.238 96 N C -0.171 175.404 175.510 0.109 0.000 1.495 96 N CA 0.141 53.222 53.050 0.053 0.000 0.883 96 N CB 0.520 39.024 38.487 0.029 0.000 1.463 96 N HN -0.063 nan 8.380 nan 0.000 0.531 97 K N 0.390 120.881 120.400 0.152 0.000 2.211 97 K HA -0.171 4.148 4.320 -0.001 0.000 0.204 97 K C 1.564 178.359 176.600 0.324 0.000 1.047 97 K CA 1.288 57.688 56.287 0.189 0.000 0.935 97 K CB 0.078 32.682 32.500 0.173 0.000 0.728 97 K HN 0.492 nan 8.250 nan 0.000 0.452 98 E N 1.806 122.231 120.200 0.375 0.000 2.455 98 E HA -0.197 4.152 4.350 -0.001 0.000 0.202 98 E C 1.665 178.389 176.600 0.206 0.000 1.045 98 E CA 1.002 57.661 56.400 0.432 0.000 0.872 98 E CB -0.684 29.279 29.700 0.439 0.000 0.792 98 E HN 0.631 nan 8.360 nan 0.000 0.542 99 I N -1.130 119.514 120.570 0.122 0.000 3.111 99 I HA -0.054 4.115 4.170 -0.001 0.000 0.272 99 I C 2.152 178.145 176.117 -0.208 0.000 1.268 99 I CA 0.170 61.397 61.300 -0.122 0.000 1.467 99 I CB -0.624 37.337 38.000 -0.067 0.000 1.087 99 I HN 0.035 nan 8.210 nan 0.000 0.467 100 F N 0.959 120.821 119.950 -0.148 0.000 2.171 100 F HA -0.093 4.434 4.527 -0.000 0.000 0.300 100 F C 1.892 177.594 175.800 -0.163 0.000 1.090 100 F CA 0.995 58.894 58.000 -0.170 0.000 1.293 100 F CB -1.085 37.795 39.000 -0.201 0.000 1.013 100 F HN 0.087 nan 8.300 nan 0.000 0.486 101 L N 1.132 121.429 121.223 -1.544 0.000 2.056 101 L HA -0.060 4.279 4.340 -0.001 0.000 0.207 101 L C 2.779 179.339 176.870 -0.516 0.000 1.078 101 L CA 1.595 55.812 54.840 -1.039 0.000 0.749 101 L CB -1.090 40.506 42.059 -0.772 0.000 0.901 101 L HN 0.315 nan 8.230 nan 0.000 0.433 102 R N -0.674 119.411 120.500 -0.693 0.000 2.073 102 R HA -0.165 4.174 4.340 -0.001 0.000 0.234 102 R C 2.020 178.102 176.300 -0.364 0.000 1.134 102 R CA 1.545 57.185 56.100 -0.766 0.000 0.952 102 R CB -0.093 29.378 30.300 -1.381 0.000 0.850 102 R HN 0.354 nan 8.270 nan 0.000 0.433 103 E N 0.833 120.854 120.200 -0.299 0.000 2.077 103 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 103 E C 2.141 178.679 176.600 -0.102 0.000 0.989 103 E CA 1.068 57.377 56.400 -0.152 0.000 0.800 103 E CB -0.263 29.379 29.700 -0.097 0.000 0.746 103 E HN 0.428 nan 8.360 nan 0.000 0.452 104 L N 0.343 121.496 121.223 -0.116 0.000 2.056 104 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 104 L C 2.550 179.387 176.870 -0.054 0.000 1.078 104 L CA 0.775 55.583 54.840 -0.053 0.000 0.749 104 L CB -0.351 41.689 42.059 -0.033 0.000 0.901 104 L HN 0.081 nan 8.230 nan 0.000 0.433 105 I N -0.979 119.547 120.570 -0.074 0.000 2.361 105 I HA -0.278 3.892 4.170 -0.001 0.000 0.251 105 I C 2.777 178.886 176.117 -0.014 0.000 1.133 105 I CA 1.089 62.371 61.300 -0.029 0.000 1.413 105 I CB -0.191 37.806 38.000 -0.006 0.000 1.073 105 I HN 0.222 nan 8.210 nan 0.000 0.424 106 S N 1.045 116.724 115.700 -0.034 0.000 2.371 106 S HA -0.135 4.334 4.470 -0.001 0.000 0.224 106 S C 1.825 176.416 174.600 -0.016 0.000 1.029 106 S CA 1.412 59.605 58.200 -0.011 0.000 0.978 106 S CB -0.178 63.003 63.200 -0.032 0.000 0.833 106 S HN 0.399 nan 8.310 nan 0.000 0.466 107 N N 2.265 120.943 118.700 -0.036 0.000 2.058 107 N HA -0.003 4.737 4.740 -0.001 0.000 0.191 107 N C 1.954 177.427 175.510 -0.063 0.000 1.037 107 N CA 1.483 54.502 53.050 -0.052 0.000 0.848 107 N CB -1.094 37.357 38.487 -0.061 0.000 1.021 107 N HN 0.485 nan 8.380 nan 0.000 0.422 108 A N 0.294 123.078 122.820 -0.059 0.000 1.917 108 A HA -0.198 4.122 4.320 -0.001 0.000 0.219 108 A C 2.461 179.978 177.584 -0.112 0.000 1.182 108 A CA 2.249 54.236 52.037 -0.084 0.000 0.633 108 A CB -1.045 17.918 19.000 -0.062 0.000 0.819 108 A HN 0.348 nan 8.150 nan 0.000 0.448 109 S N -0.651 115.025 115.700 -0.041 0.000 2.402 109 S HA -0.192 4.277 4.470 -0.001 0.000 0.229 109 S C 1.808 176.424 174.600 0.026 0.000 1.021 109 S CA 1.723 59.941 58.200 0.030 0.000 0.974 109 S CB -0.433 62.867 63.200 0.167 0.000 0.800 109 S HN 0.673 nan 8.310 nan 0.000 0.484 110 D N 0.708 121.107 120.400 -0.001 0.000 2.183 110 D HA 0.082 4.722 4.640 -0.001 0.000 0.203 110 D C 1.922 178.193 176.300 -0.048 0.000 0.969 110 D CA 1.206 55.205 54.000 -0.002 0.000 0.842 110 D CB -0.367 40.423 40.800 -0.017 0.000 0.957 110 D HN 0.412 nan 8.370 nan 0.000 0.484 111 A N 0.002 122.763 122.820 -0.097 0.000 1.930 111 A HA -0.020 4.299 4.320 -0.001 0.000 0.217 111 A C 2.349 179.827 177.584 -0.177 0.000 1.175 111 A CA 0.870 52.833 52.037 -0.124 0.000 0.627 111 A CB -0.703 18.217 19.000 -0.135 0.000 0.815 111 A HN 0.356 nan 8.150 nan 0.000 0.443 112 L N -0.609 120.428 121.223 -0.310 0.000 2.156 112 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 112 L C 1.891 178.615 176.870 -0.244 0.000 1.095 112 L CA 1.040 55.567 54.840 -0.521 0.000 0.770 112 L CB -0.496 40.729 42.059 -1.390 0.000 0.914 112 L HN 0.261 nan 8.230 nan 0.000 0.439 113 D N 0.373 120.755 120.400 -0.031 0.000 2.144 113 D HA -0.151 4.488 4.640 -0.001 0.000 0.199 113 D C 2.165 178.494 176.300 0.049 0.000 0.984 113 D CA 1.113 55.199 54.000 0.142 0.000 0.834 113 D CB 0.055 40.941 40.800 0.142 0.000 0.955 113 D HN 0.298 nan 8.370 nan 0.000 0.465 114 K N 0.001 120.397 120.400 -0.006 0.000 2.103 114 K HA -0.069 4.250 4.320 -0.001 0.000 0.204 114 K C 2.060 178.645 176.600 -0.025 0.000 1.052 114 K CA 0.316 56.595 56.287 -0.013 0.000 0.945 114 K CB 0.080 32.567 32.500 -0.023 0.000 0.722 114 K HN 0.073 nan 8.250 nan 0.000 0.443 115 I N 1.691 122.228 120.570 -0.056 0.000 2.353 115 I HA -0.167 4.003 4.170 -0.001 0.000 0.248 115 I C 2.332 178.431 176.117 -0.030 0.000 1.119 115 I CA 1.125 62.385 61.300 -0.066 0.000 1.417 115 I CB -0.175 37.760 38.000 -0.108 0.000 1.078 115 I HN 0.012 nan 8.210 nan 0.000 0.421 116 R N -0.111 120.389 120.500 0.000 0.000 2.120 116 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 116 R C 2.225 178.545 176.300 0.033 0.000 1.123 116 R CA 1.400 57.526 56.100 0.044 0.000 0.975 116 R CB -0.223 30.153 30.300 0.127 0.000 0.866 116 R HN 0.369 nan 8.270 nan 0.000 0.446 117 L N 0.116 121.355 121.223 0.026 0.000 2.156 117 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 117 L C 2.235 179.109 176.870 0.007 0.000 1.095 117 L CA 0.889 55.740 54.840 0.018 0.000 0.770 117 L CB -0.128 41.941 42.059 0.017 0.000 0.914 117 L HN 0.234 nan 8.230 nan 0.000 0.439 118 I N -0.581 119.988 120.570 -0.003 0.000 2.439 118 I HA -0.232 3.937 4.170 -0.001 0.000 0.251 118 I C 2.601 178.712 176.117 -0.009 0.000 1.139 118 I CA 1.301 62.596 61.300 -0.008 0.000 1.438 118 I CB -0.205 37.782 38.000 -0.022 0.000 1.085 118 I HN 0.316 nan 8.210 nan 0.000 0.427 119 S N 0.948 116.643 115.700 -0.009 0.000 2.507 119 S HA -0.045 4.424 4.470 -0.001 0.000 0.235 119 S C 1.853 176.453 174.600 -0.000 0.000 0.988 119 S CA 0.567 58.763 58.200 -0.007 0.000 0.944 119 S CB -0.549 62.648 63.200 -0.004 0.000 0.762 119 S HN 0.417 nan 8.310 nan 0.000 0.526 120 L N 1.543 122.768 121.223 0.003 0.000 2.072 120 L HA -0.051 4.288 4.340 -0.001 0.000 0.205 120 L C 3.166 180.037 176.870 0.002 0.000 1.079 120 L CA 1.686 56.529 54.840 0.005 0.000 0.752 120 L CB -0.998 41.065 42.059 0.007 0.000 0.906 120 L HN 0.625 nan 8.230 nan 0.000 0.436 121 T N -4.885 109.670 114.554 0.001 0.000 3.004 121 T HA -0.015 4.334 4.350 -0.001 0.000 0.243 121 T C 0.791 175.491 174.700 -0.001 0.000 1.020 121 T CA -0.129 61.972 62.100 0.001 0.000 1.145 121 T CB -0.045 68.824 68.868 0.002 0.000 0.876 121 T HN -0.022 nan 8.240 nan 0.000 0.449 122 D N 1.659 122.057 120.400 -0.003 0.000 2.313 122 D HA 0.253 4.892 4.640 -0.001 0.000 0.239 122 D C 0.333 176.629 176.300 -0.007 0.000 1.142 122 D CA -0.261 53.736 54.000 -0.005 0.000 0.847 122 D CB 1.594 42.389 40.800 -0.008 0.000 1.082 122 D HN 0.214 nan 8.370 nan 0.000 0.480 123 E N 2.786 122.983 120.200 -0.005 0.000 2.445 123 E HA 0.068 4.418 4.350 -0.001 0.000 0.189 123 E C 0.242 176.837 176.600 -0.009 0.000 1.069 123 E CA 0.287 56.683 56.400 -0.006 0.000 0.871 123 E CB -0.015 29.684 29.700 -0.003 0.000 0.991 123 E HN 0.328 nan 8.360 nan 0.000 0.481 124 N N -0.647 118.046 118.700 -0.012 0.000 2.250 124 N HA 0.125 4.865 4.740 -0.001 0.000 0.190 124 N C 1.270 176.764 175.510 -0.027 0.000 1.116 124 N CA 0.707 53.747 53.050 -0.015 0.000 0.881 124 N CB 0.444 38.924 38.487 -0.012 0.000 1.006 124 N HN 0.197 nan 8.380 nan 0.000 0.491 125 A N 1.189 123.991 122.820 -0.031 0.000 1.929 125 A HA -0.136 4.183 4.320 -0.001 0.000 0.221 125 A C 1.212 178.762 177.584 -0.058 0.000 1.211 125 A CA 1.236 53.243 52.037 -0.050 0.000 0.657 125 A CB -0.606 18.368 19.000 -0.043 0.000 0.827 125 A HN 0.274 nan 8.150 nan 0.000 0.462 126 L N -1.341 119.858 121.223 -0.040 0.000 2.828 126 L HA 0.469 4.808 4.340 -0.001 0.000 0.233 126 L C 1.032 177.885 176.870 -0.030 0.000 1.250 126 L CA 0.140 54.956 54.840 -0.039 0.000 1.125 126 L CB 0.505 42.548 42.059 -0.027 0.000 1.432 126 L HN 0.317 nan 8.230 nan 0.000 0.444 127 A N -0.183 122.617 122.820 -0.032 0.000 2.324 127 A HA 0.355 4.675 4.320 -0.001 0.000 0.220 127 A C 1.843 179.413 177.584 -0.024 0.000 1.209 127 A CA 0.627 52.650 52.037 -0.023 0.000 0.918 127 A CB 0.256 19.245 19.000 -0.019 0.000 0.959 127 A HN 0.516 nan 8.150 nan 0.000 0.507 128 G N -0.736 108.044 108.800 -0.034 0.000 2.887 128 G HA2 0.223 4.183 3.960 -0.001 0.000 0.211 128 G HA3 0.223 4.183 3.960 -0.001 0.000 0.211 128 G C 0.233 175.113 174.900 -0.034 0.000 1.152 128 G CA 0.271 45.352 45.100 -0.032 0.000 0.769 128 G HN 0.326 nan 8.290 nan 0.000 0.541 129 N N 0.024 118.701 118.700 -0.038 0.000 3.507 129 N HA -0.011 4.728 4.740 -0.001 0.000 0.212 129 N C 0.147 175.635 175.510 -0.037 0.000 1.340 129 N CA -0.320 52.707 53.050 -0.038 0.000 0.844 129 N CB 0.959 39.417 38.487 -0.050 0.000 1.647 129 N HN -0.127 nan 8.380 nan 0.000 0.694 130 E N 0.760 120.945 120.200 -0.024 0.000 2.209 130 E HA -0.140 4.209 4.350 -0.001 0.000 0.196 130 E C 0.319 176.912 176.600 -0.012 0.000 0.993 130 E CA 1.033 57.423 56.400 -0.016 0.000 0.819 130 E CB 0.332 30.028 29.700 -0.007 0.000 0.745 130 E HN 0.743 nan 8.360 nan 0.000 0.477 131 E N -0.011 120.178 120.200 -0.019 0.000 2.345 131 E HA 0.233 4.583 4.350 -0.001 0.000 0.259 131 E C -0.374 176.211 176.600 -0.025 0.000 1.117 131 E CA -0.282 56.110 56.400 -0.012 0.000 0.913 131 E CB 0.814 30.498 29.700 -0.026 0.000 1.057 131 E HN -0.053 nan 8.360 nan 0.000 0.432 132 L N 2.555 123.780 121.223 0.002 0.000 2.470 132 L HA 0.320 4.659 4.340 -0.001 0.000 0.253 132 L C -0.446 176.425 176.870 0.002 0.000 1.163 132 L CA -0.484 54.333 54.840 -0.038 0.000 0.932 132 L CB 1.140 43.220 42.059 0.034 0.000 1.213 132 L HN 0.795 nan 8.230 nan 0.000 0.485 133 T N -1.606 112.921 114.554 -0.046 0.000 2.742 133 T HA 0.791 5.141 4.350 -0.001 0.000 0.282 133 T C -0.567 174.103 174.700 -0.051 0.000 1.025 133 T CA -0.876 61.232 62.100 0.014 0.000 1.020 133 T CB 2.621 71.518 68.868 0.049 0.000 1.317 133 T HN -0.063 nan 8.240 nan 0.000 0.538 134 V N 1.273 121.187 119.914 0.001 0.000 2.532 134 V HA 0.478 4.598 4.120 -0.001 0.000 0.294 134 V C -0.854 175.235 176.094 -0.008 0.000 1.036 134 V CA -0.814 61.473 62.300 -0.022 0.000 0.876 134 V CB 1.576 33.397 31.823 -0.003 0.000 1.012 134 V HN 0.865 nan 8.190 nan 0.000 0.432 135 K N 5.572 125.917 120.400 -0.092 0.000 2.292 135 K HA 0.746 5.066 4.320 -0.001 0.000 0.257 135 K C -1.147 175.507 176.600 0.090 0.000 0.940 135 K CA -0.568 55.611 56.287 -0.179 0.000 0.811 135 K CB 2.703 34.738 32.500 -0.775 0.000 1.120 135 K HN 0.509 nan 8.250 nan 0.000 0.428 136 I N 2.739 123.478 120.570 0.283 0.000 2.406 136 I HA 0.320 4.489 4.170 -0.001 0.000 0.290 136 I C -0.421 175.996 176.117 0.501 0.000 0.999 136 I CA -0.713 60.789 61.300 0.336 0.000 1.124 136 I CB 1.655 39.805 38.000 0.249 0.000 1.289 136 I HN 0.427 nan 8.210 nan 0.000 0.441 137 K N 5.382 126.047 120.400 0.441 0.000 2.316 137 K HA 0.637 4.956 4.320 -0.001 0.000 0.251 137 K C -1.662 175.141 176.600 0.338 0.000 0.934 137 K CA -0.459 56.084 56.287 0.426 0.000 0.802 137 K CB 2.034 34.720 32.500 0.310 0.000 1.171 137 K HN 0.637 nan 8.250 nan 0.000 0.426 138 C N 2.793 122.285 119.300 0.320 0.000 2.293 138 C HA 0.278 4.738 4.460 -0.001 0.000 0.323 138 C C -0.557 174.539 174.990 0.176 0.000 1.240 138 C CA -0.850 58.312 59.018 0.240 0.000 1.497 138 C CB 0.305 28.199 27.740 0.257 0.000 2.171 138 C HN 0.716 nan 8.230 nan 0.000 0.465 139 D N 2.656 123.130 120.400 0.124 0.000 2.524 139 D HA 0.064 4.703 4.640 -0.001 0.000 0.222 139 D C 1.118 177.451 176.300 0.055 0.000 1.142 139 D CA 0.005 54.048 54.000 0.072 0.000 0.973 139 D CB 0.419 41.271 40.800 0.087 0.000 1.025 139 D HN 0.585 nan 8.370 nan 0.000 0.519 140 K N 1.869 122.306 120.400 0.062 0.000 2.360 140 K HA -0.197 4.122 4.320 -0.001 0.000 0.201 140 K C 1.304 177.927 176.600 0.039 0.000 1.046 140 K CA 1.023 57.347 56.287 0.062 0.000 0.940 140 K CB 0.409 32.956 32.500 0.079 0.000 0.748 140 K HN 0.127 nan 8.250 nan 0.000 0.465 141 E N 0.813 121.026 120.200 0.022 0.000 2.140 141 E HA -0.033 4.317 4.350 -0.001 0.000 0.191 141 E C 0.842 177.451 176.600 0.016 0.000 0.973 141 E CA 1.270 57.678 56.400 0.014 0.000 0.829 141 E CB 0.307 30.006 29.700 -0.002 0.000 0.781 141 E HN 0.142 nan 8.360 nan 0.000 0.466 142 K N 0.226 120.638 120.400 0.019 0.000 2.404 142 K HA 0.103 4.423 4.320 -0.001 0.000 0.194 142 K C 0.011 176.621 176.600 0.018 0.000 1.023 142 K CA 0.425 56.724 56.287 0.021 0.000 1.094 142 K CB -0.001 32.517 32.500 0.030 0.000 0.841 142 K HN 0.062 nan 8.250 nan 0.000 0.523 143 N N 1.381 120.094 118.700 0.021 0.000 2.727 143 N HA -0.183 4.557 4.740 -0.001 0.000 0.251 143 N C -1.418 174.091 175.510 -0.002 0.000 1.040 143 N CA 0.582 53.645 53.050 0.021 0.000 0.712 143 N CB -1.248 37.252 38.487 0.022 0.000 0.912 143 N HN 0.161 nan 8.380 nan 0.000 0.545 144 L N -0.318 120.891 121.223 -0.023 0.000 2.333 144 L HA 0.748 5.088 4.340 -0.001 0.000 0.263 144 L C -0.527 176.260 176.870 -0.139 0.000 1.014 144 L CA -1.300 53.469 54.840 -0.119 0.000 0.820 144 L CB 1.697 43.639 42.059 -0.195 0.000 1.352 144 L HN 0.115 nan 8.230 nan 0.000 0.421 145 L N 1.605 122.698 121.223 -0.216 0.000 2.406 145 L HA 0.512 4.851 4.340 -0.001 0.000 0.272 145 L C -1.101 175.663 176.870 -0.176 0.000 0.980 145 L CA -0.019 54.769 54.840 -0.086 0.000 0.831 145 L CB 1.206 43.302 42.059 0.061 0.000 1.253 145 L HN 0.421 nan 8.230 nan 0.000 0.406 146 H N 4.419 123.567 119.070 0.131 0.000 2.469 146 H HA 0.670 5.225 4.556 -0.001 0.000 0.342 146 H C -1.063 174.342 175.328 0.128 0.000 1.115 146 H CA -0.641 55.477 56.048 0.115 0.000 1.204 146 H CB 2.380 32.201 29.762 0.098 0.000 1.492 146 H HN 0.388 nan 8.280 nan 0.000 0.499 147 V N 3.618 123.664 119.914 0.220 0.000 2.409 147 V HA 0.218 4.337 4.120 -0.001 0.000 0.290 147 V C -0.135 176.019 176.094 0.100 0.000 1.017 147 V CA -0.534 61.852 62.300 0.144 0.000 0.841 147 V CB 1.781 33.664 31.823 0.100 0.000 1.003 147 V HN 0.803 nan 8.190 nan 0.000 0.426 148 T N 3.872 118.466 114.554 0.066 0.000 2.824 148 T HA 0.612 4.962 4.350 -0.001 0.000 0.282 148 T C -0.744 173.934 174.700 -0.038 0.000 0.993 148 T CA -0.625 61.482 62.100 0.012 0.000 0.967 148 T CB 1.593 70.462 68.868 0.001 0.000 0.960 148 T HN 0.911 nan 8.240 nan 0.000 0.441 149 D N -0.039 120.326 120.400 -0.058 0.000 2.423 149 D HA 0.501 5.140 4.640 -0.001 0.000 0.235 149 D C 0.375 176.608 176.300 -0.110 0.000 1.011 149 D CA -0.835 53.105 54.000 -0.100 0.000 0.963 149 D CB 1.073 41.800 40.800 -0.122 0.000 1.349 149 D HN 0.396 nan 8.370 nan 0.000 0.508 150 T N -1.807 112.663 114.554 -0.140 0.000 3.275 150 T HA 0.496 4.846 4.350 -0.001 0.000 0.265 150 T C 0.942 175.547 174.700 -0.158 0.000 0.978 150 T CA -0.590 61.433 62.100 -0.128 0.000 0.923 150 T CB -0.205 68.595 68.868 -0.112 0.000 1.126 150 T HN 0.528 nan 8.240 nan 0.000 0.538 151 G N 0.685 109.379 108.800 -0.176 0.000 2.486 151 G HA2 0.289 4.248 3.960 -0.001 0.000 0.272 151 G HA3 0.289 4.248 3.960 -0.001 0.000 0.272 151 G C 1.140 175.949 174.900 -0.152 0.000 1.426 151 G CA -0.097 44.889 45.100 -0.190 0.000 1.058 151 G HN 0.211 nan 8.290 nan 0.000 0.531 152 V N 0.132 119.962 119.914 -0.140 0.000 2.594 152 V HA 0.273 4.393 4.120 -0.001 0.000 0.253 152 V C 1.599 177.609 176.094 -0.139 0.000 1.069 152 V CA 2.525 64.731 62.300 -0.156 0.000 1.082 152 V CB -1.242 30.526 31.823 -0.093 0.000 0.680 152 V HN 2.062 nan 8.190 nan 0.000 0.469 153 G N -0.240 108.524 108.800 -0.060 0.000 2.828 153 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.463 153 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.463 153 G C -0.618 174.350 174.900 0.114 0.000 1.394 153 G CA 0.120 45.218 45.100 -0.002 0.000 0.862 153 G HN 0.538 nan 8.290 nan 0.000 0.540 154 M N 0.828 120.462 119.600 0.058 0.000 2.457 154 M HA 0.497 4.976 4.480 -0.001 0.000 0.300 154 M C 0.755 177.006 176.300 -0.082 0.000 1.141 154 M CA -0.370 54.910 55.300 -0.033 0.000 0.901 154 M CB 2.548 35.064 32.600 -0.140 0.000 1.687 154 M HN 1.094 nan 8.290 nan 0.000 0.449 155 T N -1.613 112.797 114.554 -0.240 0.000 2.788 155 T HA 0.295 4.645 4.350 -0.001 0.000 0.287 155 T C 1.039 175.579 174.700 -0.267 0.000 1.007 155 T CA -0.496 61.447 62.100 -0.263 0.000 1.005 155 T CB 1.297 69.952 68.868 -0.355 0.000 1.012 155 T HN 0.869 nan 8.240 nan 0.000 0.530 156 R N 0.847 121.109 120.500 -0.398 0.000 2.096 156 R HA -0.203 4.136 4.340 -0.001 0.000 0.240 156 R C 2.348 178.507 176.300 -0.236 0.000 1.139 156 R CA 2.344 58.162 56.100 -0.469 0.000 0.952 156 R CB -0.590 29.226 30.300 -0.807 0.000 0.854 156 R HN 0.967 nan 8.270 nan 0.000 0.436 157 E N 0.103 120.183 120.200 -0.199 0.000 2.204 157 E HA -0.212 4.138 4.350 -0.001 0.000 0.195 157 E C 1.405 177.912 176.600 -0.155 0.000 0.990 157 E CA 1.573 57.888 56.400 -0.140 0.000 0.821 157 E CB -0.120 29.513 29.700 -0.112 0.000 0.750 157 E HN 0.579 nan 8.360 nan 0.000 0.477 158 E N 0.607 120.694 120.200 -0.188 0.000 2.216 158 E HA -0.021 4.328 4.350 -0.001 0.000 0.192 158 E C 2.125 178.583 176.600 -0.236 0.000 0.988 158 E CA 0.491 56.773 56.400 -0.197 0.000 0.834 158 E CB 0.040 29.614 29.700 -0.210 0.000 0.772 158 E HN 0.341 nan 8.360 nan 0.000 0.479 159 L N 0.377 121.462 121.223 -0.229 0.000 2.109 159 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 159 L C 2.327 179.044 176.870 -0.255 0.000 1.086 159 L CA 0.634 55.308 54.840 -0.276 0.000 0.760 159 L CB -0.185 41.808 42.059 -0.109 0.000 0.910 159 L HN 0.045 nan 8.230 nan 0.000 0.437 160 V N -0.199 119.616 119.914 -0.165 0.000 2.323 160 V HA -0.215 3.904 4.120 -0.001 0.000 0.244 160 V C 2.374 178.384 176.094 -0.139 0.000 1.041 160 V CA 1.641 63.830 62.300 -0.186 0.000 1.025 160 V CB -0.400 31.217 31.823 -0.343 0.000 0.656 160 V HN 0.394 nan 8.190 nan 0.000 0.451 161 K N 0.193 120.516 120.400 -0.129 0.000 2.044 161 K HA -0.012 4.307 4.320 -0.001 0.000 0.204 161 K C 1.832 178.388 176.600 -0.074 0.000 1.049 161 K CA 1.184 57.428 56.287 -0.072 0.000 0.945 161 K CB -0.236 32.226 32.500 -0.064 0.000 0.724 161 K HN 0.374 nan 8.250 nan 0.000 0.440 162 N N 0.781 119.396 118.700 -0.143 0.000 2.515 162 N HA -0.011 4.729 4.740 -0.001 0.000 0.185 162 N C 1.374 176.763 175.510 -0.201 0.000 1.109 162 N CA 0.740 53.699 53.050 -0.152 0.000 0.903 162 N CB 0.367 38.739 38.487 -0.191 0.000 0.969 162 N HN 0.175 nan 8.380 nan 0.000 0.450 163 L N -1.132 119.915 121.223 -0.293 0.000 2.672 163 L HA 0.246 4.586 4.340 -0.001 0.000 0.236 163 L C 1.908 178.823 176.870 0.076 0.000 1.092 163 L CA 0.119 54.746 54.840 -0.355 0.000 0.887 163 L CB 0.383 41.793 42.059 -1.083 0.000 1.168 163 L HN 0.025 nan 8.230 nan 0.000 0.502 164 G N -0.412 108.416 108.800 0.046 0.000 3.020 164 G HA2 0.081 4.041 3.960 -0.001 0.000 0.217 164 G HA3 0.081 4.041 3.960 -0.001 0.000 0.217 164 G C 0.594 175.714 174.900 0.367 0.000 1.144 164 G CA 0.819 46.109 45.100 0.317 0.000 0.760 164 G HN 0.309 nan 8.290 nan 0.000 0.548 165 T N -2.440 112.253 114.554 0.232 0.000 2.812 165 T HA 0.709 5.059 4.350 -0.001 0.000 0.294 165 T C -1.525 173.264 174.700 0.148 0.000 1.159 165 T CA -0.775 61.434 62.100 0.180 0.000 1.008 165 T CB 2.587 71.527 68.868 0.120 0.000 1.289 165 T HN 0.170 nan 8.240 nan 0.000 0.514 166 I N 0.098 120.734 120.570 0.110 0.000 3.006 166 I HA 0.863 5.032 4.170 -0.001 0.000 0.306 166 I C -0.962 175.190 176.117 0.059 0.000 1.250 166 I CA -0.545 60.810 61.300 0.092 0.000 0.996 166 I CB 1.824 39.888 38.000 0.106 0.000 1.261 166 I HN 1.295 nan 8.210 nan 0.000 0.442 188 T N 0.221 114.775 114.554 0.001 0.000 3.107 188 T HA 0.156 4.505 4.350 -0.001 0.000 0.249 188 T C 1.835 176.539 174.700 0.007 0.000 1.096 188 T CA 0.900 63.004 62.100 0.007 0.000 1.012 188 T CB 0.117 68.992 68.868 0.012 0.000 0.977 188 T HN 0.522 nan 8.240 nan 0.000 0.527 189 S N 1.597 117.298 115.700 0.002 0.000 2.383 189 S HA -0.181 4.289 4.470 -0.001 0.000 0.229 189 S C 1.970 176.567 174.600 -0.004 0.000 1.030 189 S CA 1.240 59.439 58.200 -0.001 0.000 1.002 189 S CB -0.279 62.922 63.200 0.002 0.000 0.829 189 S HN 0.538 nan 8.310 nan 0.000 0.467 190 E N 0.722 120.921 120.200 -0.001 0.000 2.190 190 E HA 0.118 4.468 4.350 -0.001 0.000 0.191 190 E C 2.135 178.735 176.600 -0.000 0.000 0.978 190 E CA 0.373 56.772 56.400 -0.003 0.000 0.839 190 E CB -0.418 29.281 29.700 -0.001 0.000 0.787 190 E HN 0.515 nan 8.360 nan 0.000 0.473 191 L N 1.468 122.694 121.223 0.005 0.000 2.191 191 L HA -0.122 4.218 4.340 -0.001 0.000 0.212 191 L C 2.569 179.449 176.870 0.016 0.000 1.103 191 L CA 0.782 55.627 54.840 0.010 0.000 0.769 191 L CB -0.616 41.450 42.059 0.012 0.000 0.908 191 L HN 0.180 nan 8.230 nan 0.000 0.438 192 I N -2.928 117.654 120.570 0.019 0.000 2.163 192 I HA -0.056 4.113 4.170 -0.001 0.000 0.240 192 I C 2.440 178.575 176.117 0.029 0.000 1.081 192 I CA 1.635 62.955 61.300 0.033 0.000 1.353 192 I CB -1.317 36.706 38.000 0.038 0.000 1.054 192 I HN 0.067 nan 8.210 nan 0.000 0.407 193 G N 0.291 109.097 108.800 0.009 0.000 2.448 193 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.219 193 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.219 193 G C 1.678 176.581 174.900 0.004 0.000 1.127 193 G CA 0.861 45.962 45.100 0.001 0.000 0.766 193 G HN 0.598 nan 8.290 nan 0.000 0.552 194 Q N -0.914 118.890 119.800 0.006 0.000 2.187 194 Q HA 0.089 4.428 4.340 -0.001 0.000 0.199 194 Q C 2.331 178.338 176.000 0.011 0.000 0.957 194 Q CA 1.378 57.183 55.803 0.004 0.000 0.857 194 Q CB -0.231 28.508 28.738 0.002 0.000 0.929 194 Q HN 0.493 nan 8.270 nan 0.000 0.453 195 F N -0.293 119.669 119.950 0.021 0.000 2.710 195 F HA 0.370 4.896 4.527 -0.001 0.000 0.298 195 F C 1.419 177.243 175.800 0.039 0.000 1.137 195 F CA 0.513 58.530 58.000 0.029 0.000 1.444 195 F CB -0.322 38.699 39.000 0.035 0.000 1.111 195 F HN 0.300 nan 8.300 nan 0.000 0.580 196 G N -0.005 108.818 108.800 0.039 0.000 2.203 196 G HA2 0.098 4.057 3.960 -0.001 0.000 0.231 196 G HA3 0.098 4.057 3.960 -0.001 0.000 0.231 196 G C 0.376 175.330 174.900 0.089 0.000 1.058 196 G CA 0.510 45.635 45.100 0.042 0.000 0.781 196 G HN 2.093 nan 8.290 nan 0.000 0.496 197 V N -3.597 116.390 119.914 0.120 0.000 3.261 197 V HA 0.646 4.765 4.120 -0.001 0.000 0.330 197 V C 1.821 178.043 176.094 0.212 0.000 1.461 197 V CA 1.129 63.576 62.300 0.245 0.000 1.127 197 V CB 0.084 32.069 31.823 0.271 0.000 1.044 197 V HN 0.989 nan 8.190 nan 0.000 0.499 198 G N 0.727 109.586 108.800 0.098 0.000 2.470 198 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.220 198 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.220 198 G C 1.127 176.039 174.900 0.020 0.000 1.121 198 G CA 1.224 46.355 45.100 0.052 0.000 0.766 198 G HN 0.636 nan 8.290 nan 0.000 0.553 199 F N 1.128 120.972 119.950 -0.178 0.000 2.161 199 F HA -0.090 4.437 4.527 -0.000 0.000 0.300 199 F C 2.097 177.728 175.800 -0.282 0.000 1.089 199 F CA 0.787 58.603 58.000 -0.306 0.000 1.282 199 F CB -0.287 38.404 39.000 -0.516 0.000 1.010 199 F HN 0.207 nan 8.300 nan 0.000 0.485 200 Y N 0.817 120.953 120.300 -0.272 0.000 2.639 200 Y HA -0.102 4.447 4.550 -0.001 0.000 0.297 200 Y C 2.768 178.573 175.900 -0.159 0.000 1.151 200 Y CA 0.886 58.830 58.100 -0.261 0.000 1.335 200 Y CB -1.392 37.082 38.460 0.022 0.000 0.994 200 Y HN 0.261 nan 8.280 nan 0.000 0.548 201 S N -0.692 114.981 115.700 -0.044 0.000 2.507 201 S HA -0.088 4.382 4.470 -0.001 0.000 0.235 201 S C 2.123 176.685 174.600 -0.063 0.000 0.988 201 S CA 0.511 58.714 58.200 0.005 0.000 0.944 201 S CB -0.436 62.782 63.200 0.029 0.000 0.762 201 S HN 0.368 nan 8.310 nan 0.000 0.526 202 A N 0.832 123.492 122.820 -0.267 0.000 2.067 202 A HA 0.219 4.539 4.320 -0.001 0.000 0.219 202 A C 1.488 178.800 177.584 -0.453 0.000 1.158 202 A CA 0.668 52.471 52.037 -0.389 0.000 0.661 202 A CB -0.885 17.773 19.000 -0.571 0.000 0.801 202 A HN 0.555 nan 8.150 nan 0.000 0.452 203 F N -0.078 119.769 119.950 -0.171 0.000 2.771 203 F HA 0.108 4.634 4.527 -0.001 0.000 0.299 203 F C 1.660 177.395 175.800 -0.108 0.000 1.177 203 F CA 0.230 58.161 58.000 -0.116 0.000 1.450 203 F CB -0.389 38.571 39.000 -0.066 0.000 1.114 203 F HN 0.125 nan 8.300 nan 0.000 0.587 204 L N -0.564 120.654 121.223 -0.008 0.000 2.217 204 L HA -0.094 4.246 4.340 -0.001 0.000 0.211 204 L C 1.913 178.728 176.870 -0.092 0.000 1.107 204 L CA 0.991 55.824 54.840 -0.011 0.000 0.783 204 L CB -0.310 41.748 42.059 -0.002 0.000 0.919 204 L HN 0.176 nan 8.230 nan 0.000 0.442 205 V N -5.191 114.558 119.914 -0.275 0.000 3.398 205 V HA 0.565 4.684 4.120 -0.001 0.000 0.298 205 V C 0.370 176.318 176.094 -0.243 0.000 1.496 205 V CA -0.124 61.987 62.300 -0.315 0.000 1.044 205 V CB 0.153 31.550 31.823 -0.710 0.000 0.880 205 V HN 0.085 nan 8.190 nan 0.000 0.443 206 A N -0.169 122.542 122.820 -0.182 0.000 2.386 206 A HA 0.744 5.064 4.320 -0.001 0.000 0.311 206 A C 0.083 177.713 177.584 0.078 0.000 1.068 206 A CA -0.194 51.785 52.037 -0.097 0.000 0.743 206 A CB 1.496 20.375 19.000 -0.201 0.000 1.258 206 A HN 0.130 nan 8.150 nan 0.000 0.429 207 D N -0.001 120.445 120.400 0.076 0.000 2.348 207 D HA 0.125 4.765 4.640 -0.001 0.000 0.211 207 D C 0.012 176.418 176.300 0.176 0.000 0.998 207 D CA 1.202 55.274 54.000 0.120 0.000 0.873 207 D CB 0.446 41.286 40.800 0.066 0.000 0.925 207 D HN 0.466 nan 8.370 nan 0.000 0.524 208 K N 0.010 120.502 120.400 0.152 0.000 2.561 208 K HA 0.342 4.662 4.320 -0.001 0.000 0.254 208 K C -1.891 174.768 176.600 0.097 0.000 0.942 208 K CA -0.452 55.941 56.287 0.176 0.000 0.818 208 K CB 1.929 34.497 32.500 0.113 0.000 1.306 208 K HN -0.328 nan 8.250 nan 0.000 0.435 209 V N 5.390 125.390 119.914 0.144 0.000 2.555 209 V HA 0.621 4.741 4.120 -0.001 0.000 0.302 209 V C -0.432 175.835 176.094 0.288 0.000 1.038 209 V CA -0.706 61.659 62.300 0.109 0.000 0.887 209 V CB 1.562 33.346 31.823 -0.067 0.000 0.991 209 V HN 0.673 nan 8.190 nan 0.000 0.434 210 I N 4.140 124.872 120.570 0.270 0.000 2.498 210 I HA 0.544 4.714 4.170 -0.001 0.000 0.290 210 I C -0.949 175.362 176.117 0.324 0.000 1.032 210 I CA -0.920 60.565 61.300 0.308 0.000 1.073 210 I CB 2.305 40.423 38.000 0.196 0.000 1.251 210 I HN 0.249 nan 8.210 nan 0.000 0.426 211 V N 4.461 124.607 119.914 0.387 0.000 2.349 211 V HA 0.322 4.441 4.120 -0.001 0.000 0.284 211 V C -0.044 176.158 176.094 0.181 0.000 1.014 211 V CA -0.403 62.025 62.300 0.214 0.000 0.826 211 V CB 1.442 33.296 31.823 0.052 0.000 1.009 211 V HN 0.749 nan 8.190 nan 0.000 0.431 212 T N 3.496 118.127 114.554 0.128 0.000 2.767 212 T HA 0.561 4.910 4.350 -0.001 0.000 0.288 212 T C -0.071 174.667 174.700 0.065 0.000 0.963 212 T CA -0.223 61.941 62.100 0.107 0.000 1.019 212 T CB 1.380 70.300 68.868 0.087 0.000 0.923 212 T HN 0.602 nan 8.240 nan 0.000 0.468 213 S N 1.901 117.644 115.700 0.073 0.000 2.540 213 S HA 0.639 5.108 4.470 -0.001 0.000 0.275 213 S C -1.444 173.198 174.600 0.070 0.000 1.123 213 S CA -0.855 57.371 58.200 0.043 0.000 0.907 213 S CB 1.272 64.475 63.200 0.004 0.000 1.081 213 S HN 0.566 nan 8.310 nan 0.000 0.476 214 K N 2.883 123.312 120.400 0.048 0.000 2.413 214 K HA 0.450 4.769 4.320 -0.001 0.000 0.257 214 K C -1.341 175.295 176.600 0.060 0.000 0.946 214 K CA -0.546 55.778 56.287 0.062 0.000 0.823 214 K CB 0.749 33.267 32.500 0.030 0.000 1.109 214 K HN 0.754 nan 8.250 nan 0.000 0.427 215 H N 3.383 122.445 119.070 -0.013 0.000 2.529 215 H HA 0.330 4.884 4.556 -0.003 0.000 0.348 215 H C 0.045 175.362 175.328 -0.018 0.000 1.152 215 H CA -0.408 55.622 56.048 -0.030 0.000 1.202 215 H CB 1.679 31.413 29.762 -0.046 0.000 1.562 215 H HN 0.653 nan 8.280 nan 0.000 0.515 216 N N 1.860 120.391 118.700 -0.281 0.000 2.417 216 N HA -0.141 4.598 4.740 -0.001 0.000 0.187 216 N C 0.034 175.600 175.510 0.094 0.000 1.027 216 N CA 0.858 53.853 53.050 -0.092 0.000 0.891 216 N CB 0.143 38.526 38.487 -0.174 0.000 0.956 216 N HN 0.505 nan 8.380 nan 0.000 0.442 217 N N 0.372 119.277 118.700 0.341 0.000 2.338 217 N HA 0.091 4.830 4.740 -0.001 0.000 0.251 217 N C -0.934 174.642 175.510 0.111 0.000 1.199 217 N CA -0.013 53.154 53.050 0.195 0.000 0.879 217 N CB 1.014 39.603 38.487 0.170 0.000 1.159 217 N HN 0.136 nan 8.380 nan 0.000 0.514 218 D N -0.743 119.729 120.400 0.120 0.000 2.692 218 D HA 0.144 4.784 4.640 -0.001 0.000 0.290 218 D C -0.650 175.724 176.300 0.124 0.000 1.281 218 D CA -0.180 53.871 54.000 0.085 0.000 0.804 218 D CB 1.252 42.059 40.800 0.012 0.000 1.331 218 D HN 0.045 nan 8.370 nan 0.000 0.432 219 T N -1.496 113.166 114.554 0.181 0.000 2.881 219 T HA 0.456 4.806 4.350 -0.001 0.000 0.278 219 T C 0.382 175.245 174.700 0.272 0.000 0.982 219 T CA -0.644 61.561 62.100 0.175 0.000 0.989 219 T CB 0.997 69.943 68.868 0.130 0.000 1.058 219 T HN 0.349 nan 8.240 nan 0.000 0.529 220 Q N 0.700 120.587 119.800 0.146 0.000 2.337 220 Q HA 0.211 4.551 4.340 -0.001 0.000 0.270 220 Q C -1.029 175.050 176.000 0.132 0.000 1.002 220 Q CA 0.233 56.122 55.803 0.142 0.000 0.888 220 Q CB 0.199 28.970 28.738 0.055 0.000 1.222 220 Q HN 0.780 nan 8.270 nan 0.000 0.400 221 H N 1.802 120.902 119.070 0.050 0.000 2.907 221 H HA 0.591 5.147 4.556 -0.000 0.000 0.361 221 H C -0.977 174.405 175.328 0.090 0.000 1.194 221 H CA -0.577 55.512 56.048 0.069 0.000 1.152 221 H CB 1.362 31.169 29.762 0.075 0.000 1.867 221 H HN 0.535 nan 8.280 nan 0.000 0.561 222 I N 0.809 121.519 120.570 0.233 0.000 2.498 222 I HA 0.176 4.345 4.170 -0.001 0.000 0.290 222 I C -1.242 175.049 176.117 0.290 0.000 1.032 222 I CA -0.624 60.805 61.300 0.214 0.000 1.073 222 I CB 1.922 40.005 38.000 0.139 0.000 1.251 222 I HN 0.421 nan 8.210 nan 0.000 0.426 223 W N 6.970 128.332 121.300 0.103 0.000 2.529 223 W HA 0.550 5.211 4.660 0.003 0.000 0.321 223 W C -0.756 175.853 176.519 0.151 0.000 1.047 223 W CA -0.162 57.251 57.345 0.113 0.000 1.216 223 W CB 1.367 30.829 29.460 0.004 0.000 1.357 223 W HN 0.515 nan 8.180 nan 0.000 0.489 224 E N 3.583 123.585 120.200 -0.330 0.000 2.314 224 E HA 0.734 5.084 4.350 -0.001 0.000 0.272 224 E C -1.418 174.870 176.600 -0.519 0.000 0.884 224 E CA -1.044 55.201 56.400 -0.258 0.000 0.753 224 E CB 2.165 31.839 29.700 -0.043 0.000 1.213 224 E HN 0.196 nan 8.360 nan 0.000 0.432 225 S N 0.956 116.520 115.700 -0.226 0.000 2.542 225 S HA 0.294 4.763 4.470 -0.001 0.000 0.276 225 S C -1.326 173.456 174.600 0.303 0.000 1.148 225 S CA -0.329 57.885 58.200 0.023 0.000 0.886 225 S CB 1.024 64.270 63.200 0.077 0.000 1.109 225 S HN 0.702 nan 8.310 nan 0.000 0.458 226 D N 1.817 122.356 120.400 0.231 0.000 2.395 226 D HA 0.171 4.811 4.640 -0.001 0.000 0.213 226 D C 0.909 177.222 176.300 0.021 0.000 1.110 226 D CA 0.864 54.984 54.000 0.199 0.000 0.835 226 D CB 0.140 41.002 40.800 0.104 0.000 0.965 226 D HN 1.188 nan 8.370 nan 0.000 0.505 227 S N -0.573 115.108 115.700 -0.031 0.000 2.541 227 S HA -0.207 4.263 4.470 -0.001 0.000 0.262 227 S C 0.438 175.011 174.600 -0.045 0.000 1.321 227 S CA 0.619 58.604 58.200 -0.359 0.000 1.243 227 S CB -2.456 60.232 63.200 -0.853 0.000 1.531 227 S HN 0.350 nan 8.310 nan 0.000 0.656 228 N N 2.496 121.256 118.700 0.099 0.000 2.205 228 N HA 0.279 5.018 4.740 -0.001 0.000 0.201 228 N C 0.251 175.871 175.510 0.183 0.000 1.128 228 N CA 0.895 54.011 53.050 0.110 0.000 0.867 228 N CB 0.611 39.120 38.487 0.038 0.000 0.996 228 N HN 1.030 nan 8.380 nan 0.000 0.503 229 E N -0.364 120.005 120.200 0.281 0.000 2.373 229 E HA 0.229 4.578 4.350 -0.001 0.000 0.272 229 E C -1.647 175.002 176.600 0.082 0.000 1.231 229 E CA -0.935 55.519 56.400 0.090 0.000 0.906 229 E CB 0.581 30.260 29.700 -0.035 0.000 1.397 229 E HN -0.100 nan 8.360 nan 0.000 0.410 230 F N -0.379 119.435 119.950 -0.228 0.000 2.693 230 F HA 0.819 5.346 4.527 0.000 0.000 0.309 230 F C -1.531 174.145 175.800 -0.207 0.000 1.129 230 F CA -0.003 57.778 58.000 -0.365 0.000 0.948 230 F CB 1.657 40.256 39.000 -0.668 0.000 1.315 230 F HN 0.839 nan 8.300 nan 0.000 0.447 231 S N 1.027 116.744 115.700 0.029 0.000 2.595 231 S HA 0.920 5.389 4.470 -0.001 0.000 0.281 231 S C -1.958 172.778 174.600 0.227 0.000 1.117 231 S CA -0.765 57.517 58.200 0.137 0.000 0.873 231 S CB 1.780 64.994 63.200 0.023 0.000 1.108 231 S HN 1.018 nan 8.310 nan 0.000 0.477 232 V N 2.451 122.575 119.914 0.350 0.000 2.577 232 V HA 0.652 4.772 4.120 -0.001 0.000 0.303 232 V C -0.421 175.848 176.094 0.293 0.000 1.042 232 V CA -0.596 61.912 62.300 0.347 0.000 0.872 232 V CB 1.108 33.173 31.823 0.404 0.000 0.998 232 V HN 1.032 nan 8.190 nan 0.000 0.423 233 I N 1.495 122.200 120.570 0.226 0.000 3.074 233 I HA 1.001 5.170 4.170 -0.001 0.000 0.310 233 I C 0.074 176.194 176.117 0.005 0.000 1.153 233 I CA -1.135 60.242 61.300 0.129 0.000 0.993 233 I CB 2.293 40.330 38.000 0.063 0.000 1.237 233 I HN 0.597 nan 8.210 nan 0.000 0.443 234 A N 2.220 124.940 122.820 -0.167 0.000 2.440 234 A HA 0.184 4.504 4.320 -0.001 0.000 0.251 234 A C -0.187 177.271 177.584 -0.210 0.000 1.089 234 A CA -0.090 51.666 52.037 -0.469 0.000 0.779 234 A CB 0.082 18.870 19.000 -0.354 0.000 1.022 234 A HN 0.786 nan 8.150 nan 0.000 0.492 235 D N 3.631 123.919 120.400 -0.187 0.000 2.363 235 D HA 0.116 4.756 4.640 -0.001 0.000 0.263 235 D C -1.132 175.132 176.300 -0.059 0.000 1.258 235 D CA -1.510 52.449 54.000 -0.068 0.000 0.907 235 D CB 0.992 41.776 40.800 -0.027 0.000 1.107 235 D HN 0.300 nan 8.370 nan 0.000 0.495 236 P HA -0.081 nan 4.420 nan 0.000 0.231 236 P C 0.738 178.024 177.300 -0.022 0.000 1.158 236 P CA 0.501 63.584 63.100 -0.029 0.000 0.763 236 P CB 0.349 32.038 31.700 -0.019 0.000 0.805 237 R N -0.514 119.975 120.500 -0.019 0.000 2.310 237 R HA 0.266 4.605 4.340 -0.001 0.000 0.202 237 R C 1.396 177.687 176.300 -0.016 0.000 0.933 237 R CA 0.479 56.570 56.100 -0.015 0.000 1.054 237 R CB -0.223 30.069 30.300 -0.013 0.000 0.985 237 R HN 0.201 nan 8.270 nan 0.000 0.489 238 G N 1.768 110.556 108.800 -0.020 0.000 2.553 238 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.242 238 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.242 238 G C -0.702 174.193 174.900 -0.008 0.000 1.277 238 G CA -0.141 44.949 45.100 -0.016 0.000 0.910 238 G HN 0.413 nan 8.290 nan 0.000 0.576 239 N N 0.848 119.547 118.700 -0.001 0.000 2.521 239 N HA 0.459 5.198 4.740 -0.001 0.000 0.236 239 N C 1.277 176.785 175.510 -0.003 0.000 1.067 239 N CA 0.813 53.865 53.050 0.004 0.000 0.939 239 N CB 0.810 39.302 38.487 0.009 0.000 1.201 239 N HN 1.039 nan 8.380 nan 0.000 0.511 240 T N 0.303 114.853 114.554 -0.006 0.000 3.023 240 T HA 0.166 4.515 4.350 -0.001 0.000 0.253 240 T C 1.350 176.039 174.700 -0.017 0.000 1.038 240 T CA 0.039 62.131 62.100 -0.014 0.000 0.962 240 T CB -0.124 68.733 68.868 -0.020 0.000 1.018 240 T HN 0.368 nan 8.240 nan 0.000 0.521 241 L N 0.313 121.528 121.223 -0.013 0.000 2.513 241 L HA 0.396 4.735 4.340 -0.001 0.000 0.222 241 L C 2.365 179.221 176.870 -0.024 0.000 1.096 241 L CA 0.625 55.453 54.840 -0.019 0.000 0.857 241 L CB -0.441 41.609 42.059 -0.014 0.000 1.026 241 L HN 0.595 nan 8.230 nan 0.000 0.469 242 G N 0.907 109.696 108.800 -0.018 0.000 4.655 242 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.220 242 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.220 242 G C 0.538 175.419 174.900 -0.032 0.000 1.403 242 G CA 0.441 45.527 45.100 -0.024 0.000 0.931 242 G HN 0.339 nan 8.290 nan 0.000 0.654 243 R N 0.054 120.527 120.500 -0.045 0.000 2.604 243 R HA 0.556 4.896 4.340 -0.001 0.000 0.261 243 R C 0.001 176.259 176.300 -0.069 0.000 1.080 243 R CA 0.695 56.756 56.100 -0.065 0.000 0.917 243 R CB 1.014 31.259 30.300 -0.092 0.000 1.252 243 R HN 2.348 nan 8.270 nan 0.000 0.456 244 G N 0.885 109.644 108.800 -0.068 0.000 2.343 244 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.562 244 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.562 244 G C -1.456 173.416 174.900 -0.047 0.000 1.269 244 G CA -0.491 44.566 45.100 -0.071 0.000 1.011 244 G HN 0.588 nan 8.290 nan 0.000 0.498 245 T N 0.181 114.704 114.554 -0.052 0.000 2.909 245 T HA 0.739 5.088 4.350 -0.001 0.000 0.299 245 T C -0.670 174.021 174.700 -0.015 0.000 1.073 245 T CA -0.193 61.886 62.100 -0.035 0.000 0.999 245 T CB 2.037 70.866 68.868 -0.065 0.000 1.098 245 T HN 0.760 nan 8.240 nan 0.000 0.477 246 T N 2.519 117.084 114.554 0.018 0.000 2.812 246 T HA 0.599 4.948 4.350 -0.001 0.000 0.282 246 T C -0.593 174.166 174.700 0.098 0.000 0.990 246 T CA -0.411 61.725 62.100 0.059 0.000 0.960 246 T CB 0.539 69.443 68.868 0.061 0.000 0.948 246 T HN 0.319 nan 8.240 nan 0.000 0.438 247 I N 3.170 123.811 120.570 0.118 0.000 2.339 247 I HA 0.330 4.500 4.170 -0.001 0.000 0.290 247 I C 0.417 176.637 176.117 0.171 0.000 0.994 247 I CA -0.046 61.340 61.300 0.143 0.000 1.191 247 I CB 1.673 39.751 38.000 0.129 0.000 1.343 247 I HN 0.518 nan 8.210 nan 0.000 0.458 248 T N 7.425 122.082 114.554 0.171 0.000 2.779 248 T HA 0.624 4.974 4.350 -0.001 0.000 0.280 248 T C -0.291 174.422 174.700 0.022 0.000 0.987 248 T CA -0.494 61.662 62.100 0.093 0.000 0.966 248 T CB 0.714 69.682 68.868 0.167 0.000 0.933 248 T HN 0.231 nan 8.240 nan 0.000 0.442 249 L N 3.278 124.465 121.223 -0.061 0.000 2.305 249 L HA 0.523 4.862 4.340 -0.001 0.000 0.284 249 L C -0.312 176.511 176.870 -0.078 0.000 1.013 249 L CA -1.174 53.622 54.840 -0.074 0.000 0.819 249 L CB 1.696 43.691 42.059 -0.107 0.000 1.227 249 L HN 0.345 nan 8.230 nan 0.000 0.417 250 V N 5.206 125.095 119.914 -0.041 0.000 2.322 250 V HA 0.189 4.308 4.120 -0.001 0.000 0.258 250 V C 0.609 176.689 176.094 -0.024 0.000 1.074 250 V CA -0.354 61.934 62.300 -0.020 0.000 0.909 250 V CB 0.487 32.318 31.823 0.014 0.000 1.090 250 V HN 0.532 nan 8.190 nan 0.000 0.486 251 L N 4.617 125.822 121.223 -0.029 0.000 2.483 251 L HA 0.184 4.524 4.340 -0.001 0.000 0.276 251 L C 0.905 177.778 176.870 0.004 0.000 1.213 251 L CA 0.128 54.953 54.840 -0.025 0.000 0.843 251 L CB 0.125 42.193 42.059 0.014 0.000 1.107 251 L HN 0.518 nan 8.230 nan 0.000 0.487 252 K N 1.665 122.067 120.400 0.004 0.000 2.219 252 K HA 0.018 4.338 4.320 -0.001 0.000 0.258 252 K C 1.144 177.766 176.600 0.037 0.000 1.008 252 K CA -0.266 56.034 56.287 0.022 0.000 0.928 252 K CB 0.665 33.178 32.500 0.023 0.000 0.983 252 K HN 0.624 nan 8.250 nan 0.000 0.484 253 E N 1.573 121.793 120.200 0.033 0.000 2.204 253 E HA -0.255 4.094 4.350 -0.001 0.000 0.195 253 E C 1.118 177.742 176.600 0.040 0.000 0.990 253 E CA 1.422 57.843 56.400 0.034 0.000 0.821 253 E CB -0.099 29.616 29.700 0.026 0.000 0.750 253 E HN 0.676 nan 8.360 nan 0.000 0.477 254 E N 1.260 121.488 120.200 0.046 0.000 2.285 254 E HA -0.019 4.331 4.350 -0.001 0.000 0.194 254 E C 1.555 178.202 176.600 0.079 0.000 0.997 254 E CA 0.795 57.227 56.400 0.052 0.000 0.845 254 E CB 0.043 29.776 29.700 0.055 0.000 0.782 254 E HN 0.281 nan 8.360 nan 0.000 0.491 255 A N 1.829 124.716 122.820 0.111 0.000 2.370 255 A HA 0.120 4.439 4.320 -0.001 0.000 0.238 255 A C 1.990 179.704 177.584 0.216 0.000 1.289 255 A CA 0.329 52.509 52.037 0.239 0.000 0.885 255 A CB -0.381 18.736 19.000 0.194 0.000 0.961 255 A HN 0.317 nan 8.150 nan 0.000 0.499 256 S N 0.143 115.898 115.700 0.093 0.000 2.419 256 S HA -0.175 4.295 4.470 -0.001 0.000 0.233 256 S C 1.091 175.713 174.600 0.036 0.000 1.016 256 S CA 1.292 59.532 58.200 0.068 0.000 0.974 256 S CB -0.341 62.882 63.200 0.040 0.000 0.786 256 S HN 0.531 nan 8.310 nan 0.000 0.492 257 D N 0.880 121.240 120.400 -0.066 0.000 2.309 257 D HA -0.059 4.581 4.640 -0.001 0.000 0.212 257 D C 0.711 176.910 176.300 -0.168 0.000 0.968 257 D CA 0.860 54.764 54.000 -0.160 0.000 0.882 257 D CB -0.340 40.290 40.800 -0.282 0.000 0.918 257 D HN 0.631 nan 8.370 nan 0.000 0.503 258 Y N 0.097 120.456 120.300 0.098 0.000 2.519 258 Y HA 0.109 4.658 4.550 -0.000 0.000 0.311 258 Y C 2.010 177.989 175.900 0.130 0.000 1.207 258 Y CA 0.010 58.195 58.100 0.142 0.000 1.289 258 Y CB 0.004 38.577 38.460 0.188 0.000 1.059 258 Y HN -0.060 nan 8.280 nan 0.000 0.507 259 L N -0.868 120.469 121.223 0.189 0.000 2.609 259 L HA 0.113 4.453 4.340 -0.001 0.000 0.230 259 L C 0.470 177.428 176.870 0.148 0.000 1.087 259 L CA 0.113 55.050 54.840 0.163 0.000 0.874 259 L CB 0.237 42.369 42.059 0.121 0.000 1.114 259 L HN -0.001 nan 8.230 nan 0.000 0.488 260 E N 1.168 121.435 120.200 0.112 0.000 2.289 260 E HA 0.105 4.454 4.350 -0.001 0.000 0.278 260 E C 0.956 177.624 176.600 0.113 0.000 1.032 260 E CA -0.104 56.355 56.400 0.097 0.000 0.854 260 E CB 2.043 31.772 29.700 0.049 0.000 1.046 260 E HN 0.177 nan 8.360 nan 0.000 0.409 261 L N 2.170 123.467 121.223 0.124 0.000 2.012 261 L HA -0.276 4.064 4.340 -0.001 0.000 0.210 261 L C 1.908 178.822 176.870 0.074 0.000 1.073 261 L CA 1.665 56.575 54.840 0.117 0.000 0.748 261 L CB -0.426 41.691 42.059 0.096 0.000 0.891 261 L HN 0.524 nan 8.230 nan 0.000 0.431 262 D N -1.338 119.087 120.400 0.043 0.000 2.172 262 D HA -0.209 4.431 4.640 -0.001 0.000 0.196 262 D C 1.797 178.112 176.300 0.026 0.000 0.999 262 D CA 2.052 56.064 54.000 0.020 0.000 0.856 262 D CB -0.813 39.990 40.800 0.006 0.000 0.934 262 D HN 0.205 nan 8.370 nan 0.000 0.453 263 T N 0.643 115.219 114.554 0.037 0.000 2.698 263 T HA -0.020 4.329 4.350 -0.001 0.000 0.260 263 T C 1.957 176.712 174.700 0.091 0.000 1.044 263 T CA 0.851 62.975 62.100 0.039 0.000 1.149 263 T CB -0.132 68.738 68.868 0.003 0.000 0.864 263 T HN 0.071 nan 8.240 nan 0.000 0.419 264 I N 1.664 122.319 120.570 0.140 0.000 2.151 264 I HA -0.176 3.993 4.170 -0.001 0.000 0.243 264 I C 2.312 178.496 176.117 0.110 0.000 1.080 264 I CA 1.657 63.060 61.300 0.171 0.000 1.339 264 I CB -0.970 37.153 38.000 0.205 0.000 1.039 264 I HN 0.323 nan 8.210 nan 0.000 0.409 265 K N 0.211 120.662 120.400 0.085 0.000 2.063 265 K HA -0.206 4.114 4.320 -0.001 0.000 0.208 265 K C 1.995 178.600 176.600 0.008 0.000 1.048 265 K CA 1.287 57.604 56.287 0.049 0.000 0.928 265 K CB -0.223 32.296 32.500 0.033 0.000 0.713 265 K HN 0.309 nan 8.250 nan 0.000 0.442 266 N N 1.144 119.844 118.700 -0.000 0.000 2.084 266 N HA -0.123 4.617 4.740 -0.001 0.000 0.190 266 N C 1.820 177.279 175.510 -0.084 0.000 1.030 266 N CA 1.174 54.200 53.050 -0.040 0.000 0.849 266 N CB -0.022 38.447 38.487 -0.031 0.000 1.012 266 N HN 0.119 nan 8.380 nan 0.000 0.423 267 L N 0.274 121.470 121.223 -0.044 0.000 2.027 267 L HA -0.104 4.236 4.340 -0.001 0.000 0.206 267 L C 2.462 179.281 176.870 -0.086 0.000 1.074 267 L CA 0.627 55.409 54.840 -0.096 0.000 0.745 267 L CB -0.515 41.597 42.059 0.087 0.000 0.898 267 L HN -0.056 nan 8.230 nan 0.000 0.433 268 V N 0.225 120.147 119.914 0.013 0.000 2.287 268 V HA -0.352 3.768 4.120 -0.001 0.000 0.248 268 V C 2.591 178.673 176.094 -0.019 0.000 1.053 268 V CA 2.029 64.350 62.300 0.036 0.000 1.027 268 V CB -0.514 31.344 31.823 0.059 0.000 0.646 268 V HN 0.420 nan 8.190 nan 0.000 0.447 269 K N 0.105 120.468 120.400 -0.061 0.000 2.057 269 K HA -0.233 4.086 4.320 -0.001 0.000 0.207 269 K C 2.272 178.780 176.600 -0.153 0.000 1.049 269 K CA 1.786 58.016 56.287 -0.095 0.000 0.931 269 K CB -0.160 32.287 32.500 -0.088 0.000 0.714 269 K HN 0.365 nan 8.250 nan 0.000 0.440 270 K N -0.606 119.650 120.400 -0.240 0.000 2.211 270 K HA -0.143 4.176 4.320 -0.001 0.000 0.203 270 K C 0.956 177.361 176.600 -0.325 0.000 1.050 270 K CA 1.404 57.477 56.287 -0.357 0.000 0.945 270 K CB 0.074 32.242 32.500 -0.554 0.000 0.732 270 K HN 0.299 nan 8.250 nan 0.000 0.451 271 Y N -1.247 119.021 120.300 -0.053 0.000 2.467 271 Y HA 0.190 4.739 4.550 -0.001 0.000 0.250 271 Y C 1.679 177.551 175.900 -0.047 0.000 1.155 271 Y CA -0.558 57.519 58.100 -0.037 0.000 1.249 271 Y CB 1.038 39.474 38.460 -0.040 0.000 1.146 271 Y HN -0.004 nan 8.280 nan 0.000 0.524 272 S N -0.005 115.714 115.700 0.032 0.000 2.524 272 S HA -0.113 4.356 4.470 -0.001 0.000 0.216 272 S C 1.843 176.381 174.600 -0.104 0.000 0.987 272 S CA 0.174 58.366 58.200 -0.014 0.000 0.909 272 S CB 0.046 63.223 63.200 -0.038 0.000 0.781 272 S HN 0.483 nan 8.310 nan 0.000 0.521 273 Q N 0.535 120.198 119.800 -0.230 0.000 2.118 273 Q HA -0.187 4.152 4.340 -0.001 0.000 0.211 273 Q C 0.337 175.998 176.000 -0.565 0.000 0.998 273 Q CA 1.889 57.389 55.803 -0.506 0.000 0.872 273 Q CB -0.126 28.101 28.738 -0.852 0.000 0.925 273 Q HN 0.579 nan 8.270 nan 0.000 0.414 274 F N -0.183 119.769 119.950 0.004 0.000 2.639 274 F HA 0.294 4.820 4.527 -0.001 0.000 0.300 274 F C -0.061 175.730 175.800 -0.015 0.000 1.109 274 F CA -0.496 57.498 58.000 -0.009 0.000 1.335 274 F CB 0.503 39.503 39.000 -0.001 0.000 1.014 274 F HN -0.039 nan 8.300 nan 0.000 0.537 275 I N 1.332 121.956 120.570 0.091 0.000 2.395 275 I HA 0.084 4.253 4.170 -0.001 0.000 0.289 275 I C 0.777 176.879 176.117 -0.025 0.000 1.023 275 I CA -0.036 61.312 61.300 0.080 0.000 1.350 275 I CB 0.657 38.721 38.000 0.107 0.000 1.409 275 I HN 0.138 nan 8.210 nan 0.000 0.507 276 N N 5.400 124.004 118.700 -0.160 0.000 2.421 276 N HA 0.086 4.826 4.740 -0.001 0.000 0.201 276 N C -0.541 174.546 175.510 -0.704 0.000 1.198 276 N CA 0.390 53.183 53.050 -0.428 0.000 0.838 276 N CB 0.061 38.218 38.487 -0.550 0.000 1.011 276 N HN 0.342 nan 8.380 nan 0.000 0.463 277 F N 0.760 120.696 119.950 -0.025 0.000 2.579 277 F HA 0.460 4.983 4.527 -0.007 0.000 0.324 277 F C -1.978 173.779 175.800 -0.071 0.000 1.058 277 F CA -2.595 55.384 58.000 -0.034 0.000 0.944 277 F CB 1.557 40.542 39.000 -0.024 0.000 1.245 277 F HN -0.195 nan 8.300 nan 0.000 0.477 278 P HA 0.312 nan 4.420 nan 0.000 0.276 278 P C -0.836 176.359 177.300 -0.174 0.000 1.230 278 P CA 0.173 63.199 63.100 -0.122 0.000 0.776 278 P CB 1.175 32.807 31.700 -0.113 0.000 0.888 279 I N 4.077 124.462 120.570 -0.309 0.000 2.439 279 I HA 0.308 4.478 4.170 -0.001 0.000 0.283 279 I C -0.144 175.817 176.117 -0.260 0.000 1.023 279 I CA -0.888 60.304 61.300 -0.180 0.000 1.100 279 I CB 0.883 38.849 38.000 -0.056 0.000 1.238 279 I HN 0.285 nan 8.210 nan 0.000 0.445 280 Y N 4.871 125.168 120.300 -0.005 0.000 2.488 280 Y HA 0.682 5.231 4.550 -0.001 0.000 0.325 280 Y C 0.192 176.235 175.900 0.240 0.000 1.204 280 Y CA -1.006 57.153 58.100 0.098 0.000 1.229 280 Y CB 1.616 40.105 38.460 0.048 0.000 1.274 280 Y HN 0.151 nan 8.280 nan 0.000 0.493 281 V N 0.807 121.070 119.914 0.582 0.000 2.686 281 V HA 0.075 4.194 4.120 -0.001 0.000 0.306 281 V C -1.113 175.387 176.094 0.677 0.000 1.065 281 V CA -1.285 61.359 62.300 0.572 0.000 0.894 281 V CB 1.960 33.977 31.823 0.323 0.000 1.004 281 V HN 0.832 nan 8.190 nan 0.000 0.424 282 W N 6.169 127.767 121.300 0.496 0.000 2.666 282 W HA 0.373 5.032 4.660 -0.002 0.000 0.365 282 W C 0.180 176.853 176.519 0.257 0.000 1.224 282 W CA 0.130 57.556 57.345 0.136 0.000 1.515 282 W CB 0.902 30.317 29.460 -0.076 0.000 1.562 282 W HN 0.746 nan 8.180 nan 0.000 0.455 283 S N 2.972 118.564 115.700 -0.180 0.000 2.638 283 S HA 0.612 5.081 4.470 -0.001 0.000 0.302 283 S C -0.143 173.860 174.600 -0.995 0.000 1.096 283 S CA -0.846 57.142 58.200 -0.352 0.000 0.953 283 S CB 1.717 64.803 63.200 -0.190 0.000 1.107 283 S HN 0.401 nan 8.310 nan 0.000 0.503 284 S N 0.743 115.629 115.700 -1.356 0.000 2.616 284 S HA 0.649 5.118 4.470 -0.001 0.000 0.277 284 S C -0.868 173.268 174.600 -0.775 0.000 1.234 284 S CA -0.753 56.468 58.200 -1.632 0.000 1.028 284 S CB 0.405 62.685 63.200 -1.534 0.000 0.988 284 S HN 0.599 nan 8.310 nan 0.000 0.522 285 K N 2.279 122.303 120.400 -0.626 0.000 2.616 285 K HA 0.502 4.822 4.320 -0.001 0.000 0.241 285 K C -0.722 175.728 176.600 -0.251 0.000 0.961 285 K CA -0.296 55.779 56.287 -0.352 0.000 0.942 285 K CB 1.396 33.724 32.500 -0.287 0.000 1.153 285 K HN 0.794 nan 8.250 nan 0.000 0.452 329 T N 2.648 117.195 114.554 -0.012 0.000 2.929 329 T HA 0.563 4.913 4.350 -0.001 0.000 0.331 329 T C -0.355 174.350 174.700 0.008 0.000 1.120 329 T CA -0.427 61.656 62.100 -0.030 0.000 0.973 329 T CB 0.375 69.267 68.868 0.040 0.000 1.036 329 T HN 0.132 nan 8.240 nan 0.000 0.502 330 V N 2.740 122.595 119.914 -0.099 0.000 2.667 330 V HA 0.589 4.709 4.120 -0.001 0.000 0.308 330 V C -0.855 175.077 176.094 -0.269 0.000 1.048 330 V CA -1.231 61.042 62.300 -0.045 0.000 0.928 330 V CB 1.930 33.719 31.823 -0.057 0.000 1.004 330 V HN 0.755 nan 8.190 nan 0.000 0.444 331 W N 1.628 122.758 121.300 -0.284 0.000 2.520 331 W HA 0.726 5.385 4.660 -0.002 0.000 0.323 331 W C -0.163 175.789 176.519 -0.946 0.000 1.062 331 W CA -0.072 56.890 57.345 -0.639 0.000 1.215 331 W CB 1.460 30.570 29.460 -0.582 0.000 1.340 331 W HN 0.656 nan 8.180 nan 0.000 0.516 332 D N 0.120 119.862 120.400 -1.096 0.000 2.692 332 D HA 0.333 4.972 4.640 -0.001 0.000 0.290 332 D C -1.727 174.144 176.300 -0.715 0.000 1.281 332 D CA -0.801 52.657 54.000 -0.905 0.000 0.804 332 D CB 0.950 41.547 40.800 -0.338 0.000 1.331 332 D HN 0.276 nan 8.370 nan 0.000 0.432 333 W N 1.219 122.460 121.300 -0.099 0.000 2.216 333 W HA 0.331 4.992 4.660 0.002 0.000 0.326 333 W C 0.481 177.077 176.519 0.127 0.000 1.319 333 W CA -0.225 57.185 57.345 0.108 0.000 1.213 333 W CB 0.673 30.148 29.460 0.025 0.000 1.171 333 W HN 0.168 nan 8.180 nan 0.000 0.557 334 E N 3.305 123.804 120.200 0.499 0.000 2.191 334 E HA 0.220 4.570 4.350 -0.001 0.000 0.263 334 E C -1.344 175.445 176.600 0.315 0.000 0.881 334 E CA -1.172 55.409 56.400 0.302 0.000 0.757 334 E CB 1.230 31.004 29.700 0.123 0.000 1.147 334 E HN 0.301 nan 8.360 nan 0.000 0.414 335 L N 5.220 126.562 121.223 0.198 0.000 2.410 335 L HA 0.093 4.433 4.340 -0.001 0.000 0.273 335 L C 0.473 177.296 176.870 -0.078 0.000 1.144 335 L CA 0.509 55.288 54.840 -0.103 0.000 0.863 335 L CB 0.754 42.745 42.059 -0.113 0.000 1.140 335 L HN 0.818 nan 8.230 nan 0.000 0.463 336 M N 2.889 122.411 119.600 -0.129 0.000 2.514 336 M HA 0.176 4.656 4.480 -0.001 0.000 0.258 336 M C 0.077 176.316 176.300 -0.102 0.000 1.159 336 M CA 0.331 55.585 55.300 -0.078 0.000 1.116 336 M CB -0.809 31.766 32.600 -0.042 0.000 1.333 336 M HN 0.778 nan 8.290 nan 0.000 0.487 337 N N 0.000 118.617 118.700 -0.139 0.000 1.763 337 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 337 N CA 0.000 52.974 53.050 -0.127 0.000 0.885 337 N CB 0.000 38.414 38.487 -0.122 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667