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 2jhh_1_C DATA FIRST_RESID 81 DATA SEQUENCE ScATGPRNcK DLLDRGYFLS GWHTIYLPDc RPLTVLcDMD TDGGGWTVFQ DATA SEQUENCE RRMDGSVDFY RDWAAYKQGF GSQLGEFWLG NDNIHALTAQ GSSELRTDLV DATA SEQUENCE DFEGNHQFAK YKSFKVADEA EKYKLVLGAF VGGSAGNSLT GHNNNFFSTK DATA SEQUENCE DQDNDVSSSN cAEKFQGAWW YADcHASNLN GLYLMGPHES YANGINWXXX DATA SEQUENCE XXXXXXYKVS EMKVRPA 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 81 S HA 0.000 nan 4.470 nan 0.000 0.327 81 S C 0.000 174.184 174.600 -0.694 0.000 1.055 81 S CA 0.000 58.059 58.200 -0.234 0.000 1.107 81 S CB 0.000 63.120 63.200 -0.133 0.000 0.593 82 c N 1.364 119.485 118.600 -0.799 0.000 2.413 82 c HA 0.169 4.743 4.570 0.007 0.000 0.277 82 c C 3.058 176.866 174.090 -0.470 0.000 1.265 82 c CA 1.957 57.726 56.329 -0.934 0.000 1.752 82 c CB -2.091 40.195 42.510 -0.372 0.000 1.998 82 c HN 1.012 nan 8.230 nan 0.000 0.489 83 A N 0.015 122.664 122.820 -0.285 0.000 1.933 83 A HA -0.130 4.194 4.320 0.007 0.000 0.218 83 A C 2.229 179.724 177.584 -0.149 0.000 1.175 83 A CA 2.563 54.500 52.037 -0.166 0.000 0.628 83 A CB -0.929 18.004 19.000 -0.112 0.000 0.814 83 A HN 0.810 nan 8.150 nan 0.000 0.444 84 T N -3.826 110.624 114.554 -0.172 0.000 3.044 84 T HA 0.440 4.794 4.350 0.007 0.000 0.260 84 T C 0.851 175.490 174.700 -0.101 0.000 1.019 84 T CA 0.393 62.428 62.100 -0.110 0.000 0.921 84 T CB 0.113 68.938 68.868 -0.072 0.000 1.053 84 T HN 0.454 nan 8.240 nan 0.000 0.533 85 G N 2.931 111.616 108.800 -0.193 0.000 2.537 85 G HA2 0.580 4.544 3.960 0.007 0.000 0.273 85 G HA3 0.580 4.544 3.960 0.007 0.000 0.273 85 G C -2.602 172.323 174.900 0.041 0.000 1.189 85 G CA -1.419 43.647 45.100 -0.057 0.000 0.881 85 G HN 0.202 nan 8.290 nan 0.000 0.535 86 P HA 0.309 nan 4.420 nan 0.000 0.277 86 P C -0.035 177.320 177.300 0.091 0.000 1.240 86 P CA -0.510 62.625 63.100 0.058 0.000 0.798 86 P CB 2.018 33.717 31.700 -0.002 0.000 0.979 87 R N 0.976 121.497 120.500 0.035 0.000 2.265 87 R HA 0.123 4.467 4.340 0.007 0.000 0.194 87 R C 0.413 176.714 176.300 0.002 0.000 0.931 87 R CA 0.493 56.613 56.100 0.034 0.000 1.032 87 R CB -0.134 30.172 30.300 0.010 0.000 0.980 87 R HN 0.671 nan 8.270 nan 0.000 0.497 88 N N -3.040 115.645 118.700 -0.024 0.000 3.373 88 N HA 0.010 4.754 4.740 0.007 0.000 0.275 88 N C -0.162 175.306 175.510 -0.071 0.000 1.489 88 N CA -0.738 52.288 53.050 -0.041 0.000 0.872 88 N CB 0.032 38.496 38.487 -0.038 0.000 1.555 88 N HN -0.221 nan 8.380 nan 0.000 0.500 89 c N -0.928 117.628 118.600 -0.073 0.000 2.448 89 c HA 0.105 4.680 4.570 0.007 0.000 0.280 89 c C 2.295 176.311 174.090 -0.124 0.000 1.398 89 c CA 1.017 57.287 56.329 -0.099 0.000 1.774 89 c CB -1.200 41.274 42.510 -0.060 0.000 1.888 89 c HN 0.832 nan 8.230 nan 0.000 0.519 90 K N 1.965 122.288 120.400 -0.128 0.000 2.026 90 K HA -0.118 4.206 4.320 0.007 0.000 0.208 90 K C 1.410 177.939 176.600 -0.119 0.000 1.048 90 K CA 1.847 58.046 56.287 -0.146 0.000 0.929 90 K CB -0.585 31.819 32.500 -0.160 0.000 0.713 90 K HN 0.318 nan 8.250 nan 0.000 0.439 91 D N 0.328 120.671 120.400 -0.095 0.000 2.104 91 D HA -0.167 4.477 4.640 0.007 0.000 0.194 91 D C 1.927 178.182 176.300 -0.077 0.000 0.994 91 D CA 1.315 55.271 54.000 -0.074 0.000 0.830 91 D CB -0.207 40.562 40.800 -0.051 0.000 0.959 91 D HN 0.192 nan 8.370 nan 0.000 0.452 92 L N -0.028 121.129 121.223 -0.110 0.000 2.046 92 L HA -0.173 4.172 4.340 0.007 0.000 0.208 92 L C 2.380 179.209 176.870 -0.069 0.000 1.077 92 L CA 0.491 55.261 54.840 -0.116 0.000 0.747 92 L CB -0.341 41.493 42.059 -0.375 0.000 0.896 92 L HN 0.088 nan 8.230 nan 0.000 0.432 93 L N -0.086 121.043 121.223 -0.157 0.000 2.017 93 L HA -0.237 4.107 4.340 0.007 0.000 0.208 93 L C 2.024 178.721 176.870 -0.288 0.000 1.073 93 L CA 1.898 56.588 54.840 -0.250 0.000 0.745 93 L CB -0.712 41.236 42.059 -0.184 0.000 0.894 93 L HN 0.217 nan 8.230 nan 0.000 0.432 94 D N -0.294 120.005 120.400 -0.168 0.000 2.182 94 D HA -0.177 4.467 4.640 0.007 0.000 0.201 94 D C 2.051 178.272 176.300 -0.133 0.000 0.986 94 D CA 1.179 55.103 54.000 -0.127 0.000 0.847 94 D CB -0.153 40.597 40.800 -0.083 0.000 0.942 94 D HN 0.418 nan 8.370 nan 0.000 0.467 95 R N -0.510 119.918 120.500 -0.120 0.000 2.313 95 R HA 0.229 4.574 4.340 0.007 0.000 0.199 95 R C 1.017 177.158 176.300 -0.266 0.000 0.958 95 R CA 0.501 56.536 56.100 -0.107 0.000 1.047 95 R CB 0.384 30.698 30.300 0.024 0.000 0.955 95 R HN 0.131 nan 8.270 nan 0.000 0.481 96 G N 0.527 109.068 108.800 -0.431 0.000 2.140 96 G HA2 -0.276 3.688 3.960 0.007 0.000 0.211 96 G HA3 -0.276 3.688 3.960 0.007 0.000 0.211 96 G C -0.542 173.860 174.900 -0.830 0.000 1.013 96 G CA -0.542 44.148 45.100 -0.684 0.000 0.705 96 G HN 0.314 nan 8.290 nan 0.000 0.508 97 Y N 0.076 120.024 120.300 -0.586 0.000 2.627 97 Y HA 0.556 5.110 4.550 0.007 0.000 0.347 97 Y C 1.159 176.810 175.900 -0.414 0.000 1.099 97 Y CA -0.866 56.997 58.100 -0.395 0.000 1.408 97 Y CB 0.140 38.349 38.460 -0.418 0.000 1.247 97 Y HN 0.134 nan 8.280 nan 0.000 0.506 98 F N 0.701 120.692 119.950 0.067 0.000 2.749 98 F HA 0.194 4.725 4.527 0.007 0.000 0.300 98 F C 0.419 176.256 175.800 0.062 0.000 1.103 98 F CA -0.041 57.984 58.000 0.042 0.000 1.342 98 F CB 0.182 39.184 39.000 0.005 0.000 1.098 98 F HN 0.174 nan 8.300 nan 0.000 0.586 99 L N -0.165 121.204 121.223 0.244 0.000 2.307 99 L HA 0.367 4.711 4.340 0.007 0.000 0.282 99 L C 0.525 177.498 176.870 0.172 0.000 1.051 99 L CA -0.737 54.213 54.840 0.184 0.000 0.804 99 L CB 1.244 43.405 42.059 0.170 0.000 1.197 99 L HN -0.186 nan 8.230 nan 0.000 0.431 100 S N 1.135 116.897 115.700 0.104 0.000 2.568 100 S HA 0.610 5.084 4.470 0.007 0.000 0.282 100 S C 0.437 175.049 174.600 0.021 0.000 1.338 100 S CA 0.181 58.414 58.200 0.054 0.000 1.045 100 S CB 1.193 64.397 63.200 0.007 0.000 0.873 100 S HN 0.949 nan 8.310 nan 0.000 0.516 101 G N 0.798 109.546 108.800 -0.086 0.000 2.341 101 G HA2 0.255 4.219 3.960 0.007 0.000 0.293 101 G HA3 0.255 4.219 3.960 0.007 0.000 0.293 101 G C -2.203 172.415 174.900 -0.471 0.000 1.298 101 G CA -1.172 43.796 45.100 -0.220 0.000 0.868 101 G HN 0.567 nan 8.290 nan 0.000 0.540 102 W N 0.749 121.806 121.300 -0.404 0.000 2.322 102 W HA 0.703 5.368 4.660 0.007 0.000 0.307 102 W C 0.428 176.572 176.519 -0.625 0.000 1.220 102 W CA 0.218 57.328 57.345 -0.390 0.000 1.210 102 W CB 0.903 30.202 29.460 -0.269 0.000 1.223 102 W HN 0.609 nan 8.180 nan 0.000 0.511 103 H N -0.091 118.995 119.070 0.027 0.000 2.928 103 H HA 0.437 4.997 4.556 0.007 0.000 0.371 103 H C -0.381 174.899 175.328 -0.081 0.000 1.186 103 H CA -1.070 54.928 56.048 -0.084 0.000 1.134 103 H CB 1.483 31.100 29.762 -0.241 0.000 1.824 103 H HN 0.061 nan 8.280 nan 0.000 0.554 104 T N 3.054 117.618 114.554 0.016 0.000 2.794 104 T HA 0.407 4.761 4.350 0.007 0.000 0.296 104 T C 0.342 174.966 174.700 -0.126 0.000 0.949 104 T CA -0.422 61.621 62.100 -0.094 0.000 1.101 104 T CB -0.237 68.550 68.868 -0.135 0.000 0.905 104 T HN 0.435 nan 8.240 nan 0.000 0.516 105 I N -0.442 120.021 120.570 -0.178 0.000 3.170 105 I HA 0.725 4.899 4.170 0.007 0.000 0.312 105 I C -1.522 174.421 176.117 -0.290 0.000 1.085 105 I CA -1.621 59.605 61.300 -0.122 0.000 0.999 105 I CB 1.851 39.819 38.000 -0.053 0.000 1.233 105 I HN 0.396 nan 8.210 nan 0.000 0.467 106 Y N 2.410 122.695 120.300 -0.026 0.000 2.328 106 Y HA 0.583 5.136 4.550 0.006 0.000 0.336 106 Y C -0.049 175.839 175.900 -0.021 0.000 0.960 106 Y CA -0.573 57.515 58.100 -0.019 0.000 1.134 106 Y CB 1.708 40.157 38.460 -0.018 0.000 1.166 106 Y HN 0.365 nan 8.280 nan 0.000 0.464 107 L N 5.218 126.489 121.223 0.080 0.000 2.476 107 L HA 0.182 4.526 4.340 0.007 0.000 0.255 107 L C -1.323 175.583 176.870 0.061 0.000 1.218 107 L CA -1.641 53.225 54.840 0.043 0.000 0.819 107 L CB 0.455 42.524 42.059 0.017 0.000 1.119 107 L HN 0.453 nan 8.230 nan 0.000 0.485 108 P HA -0.133 nan 4.420 nan 0.000 0.222 108 P C 0.174 177.494 177.300 0.033 0.000 1.147 108 P CA 0.920 64.033 63.100 0.022 0.000 0.790 108 P CB -0.022 31.677 31.700 -0.003 0.000 0.780 109 D N -2.435 117.992 120.400 0.044 0.000 2.395 109 D HA 0.034 4.678 4.640 0.007 0.000 0.226 109 D C 0.125 176.464 176.300 0.065 0.000 1.146 109 D CA -0.817 53.211 54.000 0.047 0.000 0.830 109 D CB -1.450 39.377 40.800 0.046 0.000 0.958 109 D HN 0.032 nan 8.370 nan 0.000 0.501 110 c N -0.157 118.500 118.600 0.095 0.000 4.320 110 c HA -0.215 4.359 4.570 0.007 0.000 0.281 110 c C 0.879 175.095 174.090 0.210 0.000 1.432 110 c CA 0.075 56.506 56.329 0.170 0.000 1.884 110 c CB -2.841 39.729 42.510 0.099 0.000 1.378 110 c HN 0.614 nan 8.230 nan 0.000 0.771 111 R N 1.742 122.308 120.500 0.110 0.000 2.421 111 R HA 0.302 4.646 4.340 0.007 0.000 0.305 111 R C -2.337 173.943 176.300 -0.033 0.000 1.039 111 R CA -0.630 55.499 56.100 0.049 0.000 1.003 111 R CB 0.606 30.919 30.300 0.023 0.000 0.959 111 R HN 0.221 nan 8.270 nan 0.000 0.427 112 P HA 0.102 nan 4.420 nan 0.000 0.276 112 P C -1.408 175.749 177.300 -0.239 0.000 1.230 112 P CA -0.365 62.484 63.100 -0.419 0.000 0.776 112 P CB 0.959 32.398 31.700 -0.435 0.000 0.888 113 L N 2.893 123.970 121.223 -0.243 0.000 2.436 113 L HA 0.447 4.791 4.340 0.007 0.000 0.268 113 L C -0.676 176.131 176.870 -0.105 0.000 0.974 113 L CA -0.112 54.648 54.840 -0.132 0.000 0.826 113 L CB 1.887 43.895 42.059 -0.085 0.000 1.291 113 L HN 0.203 nan 8.230 nan 0.000 0.406 114 T N 4.636 119.154 114.554 -0.059 0.000 2.761 114 T HA 0.580 4.934 4.350 0.007 0.000 0.296 114 T C -0.186 174.617 174.700 0.171 0.000 0.934 114 T CA -0.185 61.931 62.100 0.026 0.000 1.091 114 T CB 0.519 69.375 68.868 -0.020 0.000 0.896 114 T HN 0.565 nan 8.240 nan 0.000 0.515 115 V N 1.995 122.007 119.914 0.164 0.000 3.001 115 V HA 0.768 4.892 4.120 0.007 0.000 0.314 115 V C -0.676 175.209 176.094 -0.349 0.000 1.099 115 V CA -1.480 60.833 62.300 0.022 0.000 0.989 115 V CB 1.822 33.618 31.823 -0.045 0.000 1.040 115 V HN 0.601 nan 8.190 nan 0.000 0.434 116 L N 3.337 123.995 121.223 -0.942 0.000 2.260 116 L HA 0.623 4.967 4.340 0.007 0.000 0.289 116 L C -0.140 176.451 176.870 -0.464 0.000 1.057 116 L CA 0.179 54.293 54.840 -1.210 0.000 0.811 116 L CB 0.077 41.217 42.059 -1.532 0.000 1.184 116 L HN 0.950 nan 8.230 nan 0.000 0.429 117 c N 3.768 122.191 118.600 -0.294 0.000 2.330 117 c HA 0.373 4.947 4.570 0.007 0.000 0.344 117 c C 0.113 174.168 174.090 -0.059 0.000 1.273 117 c CA -0.784 55.493 56.329 -0.087 0.000 1.879 117 c CB 0.554 43.077 42.510 0.022 0.000 2.376 117 c HN 0.721 nan 8.230 nan 0.000 0.534 118 D N 3.483 123.895 120.400 0.020 0.000 2.428 118 D HA 0.273 4.917 4.640 0.007 0.000 0.221 118 D C 0.455 176.832 176.300 0.128 0.000 1.123 118 D CA -0.297 53.737 54.000 0.057 0.000 0.869 118 D CB 0.716 41.546 40.800 0.049 0.000 1.032 118 D HN 0.345 nan 8.370 nan 0.000 0.506 119 M N 2.214 121.865 119.600 0.086 0.000 2.428 119 M HA 0.090 4.574 4.480 0.007 0.000 0.239 119 M C 0.703 177.066 176.300 0.106 0.000 1.121 119 M CA 0.062 55.418 55.300 0.093 0.000 1.019 119 M CB 0.093 32.748 32.600 0.092 0.000 1.485 119 M HN 0.288 nan 8.290 nan 0.000 0.484 120 D N 0.287 120.738 120.400 0.085 0.000 2.615 120 D HA 0.057 4.701 4.640 0.007 0.000 0.259 120 D C -0.031 176.291 176.300 0.037 0.000 0.999 120 D CA 0.824 54.853 54.000 0.049 0.000 0.938 120 D CB 0.587 41.391 40.800 0.007 0.000 1.121 120 D HN 0.070 nan 8.370 nan 0.000 0.487 121 T N 1.707 116.277 114.554 0.028 0.000 2.853 121 T HA 0.054 4.408 4.350 0.007 0.000 0.298 121 T C -0.136 174.638 174.700 0.124 0.000 0.978 121 T CA 0.144 62.221 62.100 -0.037 0.000 1.152 121 T CB 0.605 69.357 68.868 -0.194 0.000 0.914 121 T HN 0.125 nan 8.240 nan 0.000 0.539 122 D N 2.073 122.492 120.400 0.031 0.000 2.697 122 D HA -0.204 4.440 4.640 0.007 0.000 0.235 122 D C 1.230 177.665 176.300 0.225 0.000 1.167 122 D CA 1.924 55.991 54.000 0.111 0.000 0.656 122 D CB -1.323 39.546 40.800 0.114 0.000 1.025 122 D HN 1.130 nan 8.370 nan 0.000 0.419 123 G N -1.301 107.565 108.800 0.111 0.000 2.225 123 G HA2 0.049 4.013 3.960 0.007 0.000 0.254 123 G HA3 0.049 4.013 3.960 0.007 0.000 0.254 123 G C 1.429 176.352 174.900 0.039 0.000 0.988 123 G CA 0.731 45.864 45.100 0.055 0.000 0.625 123 G HN 1.861 nan 8.290 nan 0.000 0.527 124 G N -1.011 107.861 108.800 0.120 0.000 2.782 124 G HA2 0.445 4.409 3.960 0.007 0.000 0.228 124 G HA3 0.445 4.409 3.960 0.007 0.000 0.228 124 G C 1.530 176.337 174.900 -0.156 0.000 1.372 124 G CA 1.334 46.487 45.100 0.088 0.000 0.862 124 G HN 2.557 nan 8.290 nan 0.000 0.547 125 G N -2.362 106.372 108.800 -0.110 0.000 2.147 125 G HA2 -0.141 3.823 3.960 0.007 0.000 0.244 125 G HA3 -0.141 3.823 3.960 0.007 0.000 0.244 125 G C 0.300 175.043 174.900 -0.262 0.000 1.005 125 G CA 1.018 45.993 45.100 -0.209 0.000 0.713 125 G HN 1.545 nan 8.290 nan 0.000 0.515 126 W N 0.450 121.716 121.300 -0.056 0.000 2.351 126 W HA 0.593 5.257 4.660 0.007 0.000 0.311 126 W C 0.597 177.078 176.519 -0.064 0.000 1.168 126 W CA -0.481 56.831 57.345 -0.054 0.000 1.200 126 W CB 1.142 30.561 29.460 -0.067 0.000 1.221 126 W HN 0.047 nan 8.180 nan 0.000 0.519 127 T N 3.148 117.819 114.554 0.194 0.000 2.728 127 T HA 0.306 4.660 4.350 0.007 0.000 0.296 127 T C -0.187 174.594 174.700 0.135 0.000 0.940 127 T CA -0.596 61.566 62.100 0.104 0.000 1.013 127 T CB 0.460 69.373 68.868 0.076 0.000 0.912 127 T HN 0.088 nan 8.240 nan 0.000 0.484 128 V N 5.818 125.753 119.914 0.035 0.000 2.432 128 V HA 0.235 4.359 4.120 0.007 0.000 0.271 128 V C 0.624 176.790 176.094 0.119 0.000 1.046 128 V CA -0.314 61.978 62.300 -0.014 0.000 0.945 128 V CB -0.011 31.782 31.823 -0.049 0.000 0.992 128 V HN 0.972 nan 8.190 nan 0.000 0.471 129 F N 1.489 121.424 119.950 -0.024 0.000 2.704 129 F HA 0.493 5.025 4.527 0.008 0.000 0.304 129 F C 0.499 176.144 175.800 -0.258 0.000 1.094 129 F CA -0.122 57.827 58.000 -0.086 0.000 1.275 129 F CB 0.368 39.222 39.000 -0.243 0.000 1.073 129 F HN 0.434 nan 8.300 nan 0.000 0.586 130 Q N 1.948 121.390 119.800 -0.596 0.000 2.309 130 Q HA 0.469 4.813 4.340 0.007 0.000 0.273 130 Q C -1.703 173.919 176.000 -0.630 0.000 1.040 130 Q CA -0.585 54.935 55.803 -0.472 0.000 0.834 130 Q CB 2.970 31.695 28.738 -0.021 0.000 1.345 130 Q HN 0.562 nan 8.270 nan 0.000 0.414 131 R N 2.766 122.831 120.500 -0.725 0.000 2.522 131 R HA 0.563 4.907 4.340 0.007 0.000 0.283 131 R C -1.450 174.714 176.300 -0.227 0.000 1.074 131 R CA -0.304 55.512 56.100 -0.472 0.000 0.925 131 R CB 1.509 31.517 30.300 -0.486 0.000 1.205 131 R HN 0.644 nan 8.270 nan 0.000 0.436 132 R N 4.103 124.513 120.500 -0.151 0.000 2.744 132 R HA 0.453 4.797 4.340 0.007 0.000 0.279 132 R C -0.371 175.900 176.300 -0.049 0.000 0.977 132 R CA -0.836 55.198 56.100 -0.110 0.000 0.906 132 R CB 1.914 32.113 30.300 -0.167 0.000 1.197 132 R HN 0.673 nan 8.270 nan 0.000 0.463 133 M N -1.323 118.236 119.600 -0.069 0.000 2.309 133 M HA 0.233 4.717 4.480 0.007 0.000 0.438 133 M C -0.446 175.799 176.300 -0.092 0.000 1.004 133 M CA -0.141 55.139 55.300 -0.032 0.000 1.024 133 M CB 0.082 32.670 32.600 -0.021 0.000 2.095 133 M HN 0.530 nan 8.290 nan 0.000 0.701 134 D N -1.111 119.060 120.400 -0.381 0.000 2.489 134 D HA 0.347 4.991 4.640 0.007 0.000 0.343 134 D C 1.188 177.000 176.300 -0.814 0.000 1.295 134 D CA 0.508 54.248 54.000 -0.432 0.000 0.908 134 D CB -0.417 40.306 40.800 -0.127 0.000 1.382 134 D HN 0.564 nan 8.370 nan 0.000 0.468 135 G N 0.847 108.922 108.800 -1.208 0.000 2.160 135 G HA2 -0.346 3.619 3.960 0.007 0.000 0.251 135 G HA3 -0.346 3.619 3.960 0.007 0.000 0.251 135 G C 1.169 175.963 174.900 -0.177 0.000 1.008 135 G CA 1.145 45.813 45.100 -0.720 0.000 0.724 135 G HN 0.913 nan 8.290 nan 0.000 0.514 136 S N -1.951 113.681 115.700 -0.114 0.000 2.428 136 S HA 0.320 4.794 4.470 0.007 0.000 0.230 136 S C 1.016 175.669 174.600 0.089 0.000 1.014 136 S CA 1.011 59.216 58.200 0.007 0.000 0.957 136 S CB 0.435 63.644 63.200 0.014 0.000 0.784 136 S HN 0.868 nan 8.310 nan 0.000 0.499 137 V N 2.927 122.943 119.914 0.170 0.000 2.472 137 V HA 0.375 4.499 4.120 0.007 0.000 0.290 137 V C -0.334 175.988 176.094 0.379 0.000 1.037 137 V CA -0.910 61.557 62.300 0.278 0.000 0.908 137 V CB 1.456 33.515 31.823 0.393 0.000 0.985 137 V HN 0.297 nan 8.190 nan 0.000 0.454 138 D N 2.765 123.314 120.400 0.247 0.000 2.343 138 D HA 0.171 4.815 4.640 0.007 0.000 0.255 138 D C 0.082 176.530 176.300 0.246 0.000 1.187 138 D CA 0.062 54.203 54.000 0.236 0.000 0.875 138 D CB 0.769 41.629 40.800 0.100 0.000 1.136 138 D HN 0.363 nan 8.370 nan 0.000 0.469 139 F N 2.777 122.844 119.950 0.196 0.000 2.695 139 F HA 0.115 4.646 4.527 0.006 0.000 0.303 139 F C 0.327 176.311 175.800 0.306 0.000 1.091 139 F CA -0.416 57.754 58.000 0.282 0.000 1.300 139 F CB -0.167 39.080 39.000 0.411 0.000 1.071 139 F HN 0.397 nan 8.300 nan 0.000 0.578 140 Y N 3.040 123.464 120.300 0.205 0.000 2.724 140 Y HA 0.412 4.966 4.550 0.007 0.000 0.332 140 Y C 0.180 176.118 175.900 0.065 0.000 1.276 140 Y CA -0.853 57.343 58.100 0.161 0.000 1.597 140 Y CB -0.673 37.861 38.460 0.125 0.000 1.584 140 Y HN -0.093 nan 8.280 nan 0.000 0.478 141 R N 1.773 122.250 120.500 -0.038 0.000 2.892 141 R HA 0.296 4.640 4.340 0.007 0.000 0.265 141 R C -0.546 175.756 176.300 0.003 0.000 1.025 141 R CA -1.019 54.970 56.100 -0.185 0.000 0.982 141 R CB 1.286 31.235 30.300 -0.585 0.000 1.185 141 R HN 0.500 nan 8.270 nan 0.000 0.484 142 D N -0.503 119.886 120.400 -0.017 0.000 2.433 142 D HA -0.068 4.576 4.640 0.007 0.000 0.255 142 D C 0.841 177.310 176.300 0.281 0.000 1.226 142 D CA -0.577 53.483 54.000 0.100 0.000 1.015 142 D CB 0.478 41.312 40.800 0.056 0.000 1.091 142 D HN 0.532 nan 8.370 nan 0.000 0.527 143 W N 0.413 121.793 121.300 0.133 0.000 2.318 143 W HA -0.265 4.398 4.660 0.005 0.000 0.313 143 W C 1.805 178.457 176.519 0.222 0.000 1.221 143 W CA 2.363 59.834 57.345 0.209 0.000 1.266 143 W CB -0.425 29.128 29.460 0.156 0.000 1.150 143 W HN 0.538 nan 8.180 nan 0.000 0.496 144 A N 0.771 123.787 122.820 0.326 0.000 1.902 144 A HA -0.110 4.214 4.320 0.007 0.000 0.217 144 A C 2.164 179.816 177.584 0.113 0.000 1.181 144 A CA 2.797 54.956 52.037 0.204 0.000 0.623 144 A CB -1.329 17.774 19.000 0.172 0.000 0.818 144 A HN 0.319 nan 8.150 nan 0.000 0.443 145 A N -1.507 121.366 122.820 0.088 0.000 1.877 145 A HA -0.105 4.219 4.320 0.007 0.000 0.216 145 A C 2.102 179.769 177.584 0.139 0.000 1.186 145 A CA 1.592 53.652 52.037 0.039 0.000 0.620 145 A CB -0.847 18.040 19.000 -0.190 0.000 0.822 145 A HN 0.585 nan 8.150 nan 0.000 0.443 146 Y N 0.044 120.400 120.300 0.093 0.000 2.293 146 Y HA -0.169 4.385 4.550 0.006 0.000 0.291 146 Y C 2.435 178.277 175.900 -0.096 0.000 1.137 146 Y CA 1.884 60.011 58.100 0.045 0.000 1.202 146 Y CB -0.048 38.345 38.460 -0.111 0.000 0.990 146 Y HN 0.374 nan 8.280 nan 0.000 0.537 147 K N 0.370 120.717 120.400 -0.088 0.000 2.026 147 K HA -0.237 4.088 4.320 0.007 0.000 0.208 147 K C 1.768 178.356 176.600 -0.020 0.000 1.048 147 K CA 1.918 58.117 56.287 -0.147 0.000 0.929 147 K CB -0.115 32.373 32.500 -0.021 0.000 0.713 147 K HN 0.385 nan 8.250 nan 0.000 0.439 148 Q N -0.444 119.386 119.800 0.050 0.000 2.163 148 Q HA 0.114 4.458 4.340 0.007 0.000 0.198 148 Q C 0.399 176.431 176.000 0.053 0.000 0.954 148 Q CA 0.542 56.379 55.803 0.056 0.000 0.851 148 Q CB 0.434 29.213 28.738 0.068 0.000 0.928 148 Q HN 0.524 nan 8.270 nan 0.000 0.459 149 G N 0.789 109.658 108.800 0.114 0.000 2.663 149 G HA2 -0.062 3.902 3.960 0.007 0.000 0.686 149 G HA3 -0.062 3.902 3.960 0.007 0.000 0.686 149 G C -0.800 174.166 174.900 0.110 0.000 1.246 149 G CA -0.404 44.736 45.100 0.067 0.000 0.795 149 G HN 0.297 nan 8.290 nan 0.000 0.627 150 F N -1.081 118.862 119.950 -0.012 0.000 2.713 150 F HA 0.915 5.446 4.527 0.007 0.000 0.311 150 F C 0.705 176.494 175.800 -0.019 0.000 1.141 150 F CA 0.001 57.955 58.000 -0.077 0.000 0.939 150 F CB 1.147 40.028 39.000 -0.198 0.000 1.325 150 F HN 2.480 nan 8.300 nan 0.000 0.453 151 G N 0.695 109.619 108.800 0.207 0.000 2.416 151 G HA2 0.377 4.341 3.960 0.007 0.000 0.203 151 G HA3 0.377 4.341 3.960 0.007 0.000 0.203 151 G C -1.311 173.645 174.900 0.093 0.000 1.227 151 G CA -0.374 44.835 45.100 0.181 0.000 1.041 151 G HN 1.678 nan 8.290 nan 0.000 0.546 152 S N -1.096 114.675 115.700 0.118 0.000 2.548 152 S HA 0.566 5.040 4.470 0.007 0.000 0.276 152 S C 0.837 175.387 174.600 -0.083 0.000 1.129 152 S CA 0.447 58.637 58.200 -0.017 0.000 0.931 152 S CB 1.811 65.023 63.200 0.021 0.000 1.068 152 S HN 0.696 nan 8.310 nan 0.000 0.480 153 Q N 2.314 121.842 119.800 -0.453 0.000 2.226 153 Q HA -0.056 4.288 4.340 0.007 0.000 0.204 153 Q C 0.931 176.805 176.000 -0.210 0.000 0.975 153 Q CA 1.330 56.613 55.803 -0.867 0.000 0.866 153 Q CB -0.281 27.454 28.738 -1.671 0.000 0.915 153 Q HN 0.661 nan 8.270 nan 0.000 0.440 154 L N -0.916 120.235 121.223 -0.120 0.000 2.599 154 L HA 0.094 4.439 4.340 0.007 0.000 0.230 154 L C 1.048 177.983 176.870 0.108 0.000 1.141 154 L CA 0.808 55.655 54.840 0.012 0.000 0.877 154 L CB 0.059 42.100 42.059 -0.030 0.000 1.009 154 L HN 0.158 nan 8.230 nan 0.000 0.447 155 G N -1.864 107.043 108.800 0.179 0.000 3.159 155 G HA2 0.274 4.238 3.960 0.007 0.000 0.150 155 G HA3 0.274 4.238 3.960 0.007 0.000 0.150 155 G C -1.005 174.090 174.900 0.325 0.000 1.193 155 G CA -0.543 44.680 45.100 0.204 0.000 1.177 155 G HN 0.054 nan 8.290 nan 0.000 0.635 156 E N 0.051 120.414 120.200 0.271 0.000 2.313 156 E HA 0.557 4.911 4.350 0.007 0.000 0.272 156 E C -1.081 175.784 176.600 0.442 0.000 1.038 156 E CA -0.206 56.372 56.400 0.298 0.000 0.863 156 E CB 1.482 31.354 29.700 0.287 0.000 1.060 156 E HN 0.465 nan 8.360 nan 0.000 0.402 157 F N -1.024 119.107 119.950 0.303 0.000 2.741 157 F HA 0.477 5.008 4.527 0.006 0.000 0.311 157 F C -1.932 173.933 175.800 0.109 0.000 1.149 157 F CA -1.285 56.771 58.000 0.093 0.000 0.930 157 F CB 1.151 40.197 39.000 0.078 0.000 1.312 157 F HN 0.508 nan 8.300 nan 0.000 0.450 158 W N 5.046 126.086 121.300 -0.433 0.000 2.538 158 W HA 0.418 5.082 4.660 0.006 0.000 0.322 158 W C -0.401 176.063 176.519 -0.091 0.000 1.028 158 W CA -0.942 56.185 57.345 -0.363 0.000 1.228 158 W CB 2.166 31.040 29.460 -0.977 0.000 1.356 158 W HN 0.844 nan 8.180 nan 0.000 0.452 159 L N 5.347 126.425 121.223 -0.241 0.000 2.201 159 L HA 0.208 4.552 4.340 0.007 0.000 0.212 159 L C 0.813 177.553 176.870 -0.216 0.000 1.105 159 L CA 2.313 57.096 54.840 -0.096 0.000 0.775 159 L CB -0.717 41.347 42.059 0.009 0.000 0.913 159 L HN 0.676 nan 8.230 nan 0.000 0.440 160 G N -1.402 107.142 108.800 -0.427 0.000 2.841 160 G HA2 -0.193 3.771 3.960 0.007 0.000 0.684 160 G HA3 -0.193 3.771 3.960 0.007 0.000 0.684 160 G C 0.056 174.822 174.900 -0.223 0.000 1.273 160 G CA -0.141 44.880 45.100 -0.131 0.000 0.811 160 G HN 0.086 nan 8.290 nan 0.000 0.631 161 N N 0.630 119.181 118.700 -0.250 0.000 2.188 161 N HA -0.067 4.677 4.740 0.007 0.000 0.184 161 N C 1.668 176.933 175.510 -0.409 0.000 1.018 161 N CA 1.432 54.106 53.050 -0.626 0.000 0.858 161 N CB -0.050 37.447 38.487 -1.649 0.000 0.989 161 N HN 0.639 nan 8.380 nan 0.000 0.426 162 D N 0.873 121.169 120.400 -0.173 0.000 2.123 162 D HA -0.086 4.558 4.640 0.007 0.000 0.196 162 D C 1.433 177.769 176.300 0.060 0.000 0.992 162 D CA 0.830 54.888 54.000 0.096 0.000 0.833 162 D CB -0.273 40.596 40.800 0.115 0.000 0.954 162 D HN 0.229 nan 8.370 nan 0.000 0.455 163 N N 0.462 119.141 118.700 -0.035 0.000 2.188 163 N HA -0.044 4.700 4.740 0.007 0.000 0.184 163 N C 2.107 177.566 175.510 -0.084 0.000 1.018 163 N CA 0.374 53.394 53.050 -0.050 0.000 0.858 163 N CB -0.150 38.295 38.487 -0.071 0.000 0.989 163 N HN 0.291 nan 8.380 nan 0.000 0.426 164 I N 0.508 120.984 120.570 -0.156 0.000 2.315 164 I HA -0.234 3.940 4.170 0.007 0.000 0.248 164 I C 2.444 178.503 176.117 -0.098 0.000 1.117 164 I CA 0.911 62.081 61.300 -0.216 0.000 1.404 164 I CB -0.394 37.361 38.000 -0.408 0.000 1.071 164 I HN 0.290 nan 8.210 nan 0.000 0.419 165 H N 1.725 120.744 119.070 -0.085 0.000 2.319 165 H HA -0.191 4.368 4.556 0.005 0.000 0.299 165 H C 2.242 177.563 175.328 -0.012 0.000 1.092 165 H CA 1.814 57.855 56.048 -0.012 0.000 1.302 165 H CB 0.224 30.047 29.762 0.102 0.000 1.373 165 H HN 0.329 nan 8.280 nan 0.000 0.497 166 A N 1.324 124.052 122.820 -0.154 0.000 1.940 166 A HA -0.124 4.200 4.320 0.007 0.000 0.219 166 A C 2.757 180.244 177.584 -0.160 0.000 1.176 166 A CA 1.402 53.331 52.037 -0.180 0.000 0.631 166 A CB -0.853 18.123 19.000 -0.041 0.000 0.814 166 A HN 0.460 nan 8.150 nan 0.000 0.446 167 L N -0.388 120.768 121.223 -0.111 0.000 2.291 167 L HA -0.079 4.265 4.340 0.007 0.000 0.214 167 L C 2.314 179.146 176.870 -0.063 0.000 1.120 167 L CA 1.564 56.364 54.840 -0.067 0.000 0.799 167 L CB -0.269 41.769 42.059 -0.034 0.000 0.925 167 L HN 0.644 nan 8.230 nan 0.000 0.446 168 T N -4.900 109.590 114.554 -0.107 0.000 3.092 168 T HA 0.350 4.704 4.350 0.007 0.000 0.258 168 T C 1.450 176.069 174.700 -0.135 0.000 1.031 168 T CA 0.333 62.386 62.100 -0.078 0.000 0.925 168 T CB 0.575 69.401 68.868 -0.070 0.000 1.036 168 T HN 0.149 nan 8.240 nan 0.000 0.544 169 A N 2.024 124.712 122.820 -0.220 0.000 1.826 169 A HA 0.117 4.441 4.320 0.007 0.000 0.214 169 A C 1.403 178.926 177.584 -0.102 0.000 1.212 169 A CA 0.450 52.352 52.037 -0.224 0.000 0.605 169 A CB -0.381 18.415 19.000 -0.341 0.000 0.861 169 A HN 0.519 nan 8.150 nan 0.000 0.447 170 Q N 0.304 120.055 119.800 -0.082 0.000 2.271 170 Q HA 0.389 4.734 4.340 0.007 0.000 0.273 170 Q C 0.831 176.811 176.000 -0.034 0.000 1.051 170 Q CA 0.875 56.650 55.803 -0.046 0.000 0.901 170 Q CB 0.014 28.729 28.738 -0.038 0.000 1.174 170 Q HN 0.950 nan 8.270 nan 0.000 0.385 171 G N 2.741 111.527 108.800 -0.023 0.000 2.512 171 G HA2 -0.258 3.706 3.960 0.007 0.000 0.254 171 G HA3 -0.258 3.706 3.960 0.007 0.000 0.254 171 G C -0.470 174.425 174.900 -0.008 0.000 1.199 171 G CA -0.045 45.046 45.100 -0.015 0.000 0.941 171 G HN 0.723 nan 8.290 nan 0.000 0.569 172 S N -0.822 114.878 115.700 -0.000 0.000 2.526 172 S HA 0.785 5.259 4.470 0.007 0.000 0.293 172 S C -0.276 174.342 174.600 0.029 0.000 1.092 172 S CA 0.634 58.844 58.200 0.017 0.000 0.980 172 S CB 1.645 64.858 63.200 0.021 0.000 1.048 172 S HN 1.453 nan 8.310 nan 0.000 0.483 173 S N 2.580 118.321 115.700 0.068 0.000 2.542 173 S HA 0.493 4.967 4.470 0.007 0.000 0.293 173 S C -1.048 173.658 174.600 0.177 0.000 1.089 173 S CA -1.016 57.249 58.200 0.108 0.000 0.961 173 S CB 1.518 64.808 63.200 0.150 0.000 1.062 173 S HN 0.834 nan 8.310 nan 0.000 0.483 174 E N 1.219 121.526 120.200 0.180 0.000 2.222 174 E HA 0.686 5.041 4.350 0.007 0.000 0.272 174 E C -1.150 175.667 176.600 0.361 0.000 0.982 174 E CA -0.943 55.616 56.400 0.266 0.000 0.842 174 E CB 1.174 31.014 29.700 0.234 0.000 1.144 174 E HN 0.333 nan 8.360 nan 0.000 0.397 175 L N 1.685 123.107 121.223 0.333 0.000 2.329 175 L HA 0.521 4.865 4.340 0.007 0.000 0.279 175 L C -0.808 176.167 176.870 0.174 0.000 1.014 175 L CA -0.477 54.460 54.840 0.162 0.000 0.814 175 L CB 1.550 43.549 42.059 -0.100 0.000 1.257 175 L HN 0.701 nan 8.230 nan 0.000 0.424 176 R N 2.322 122.764 120.500 -0.096 0.000 2.628 176 R HA 0.667 5.011 4.340 0.007 0.000 0.288 176 R C -1.422 174.697 176.300 -0.303 0.000 0.980 176 R CA -0.443 55.474 56.100 -0.303 0.000 0.891 176 R CB 1.918 31.625 30.300 -0.988 0.000 1.188 176 R HN 0.752 nan 8.270 nan 0.000 0.450 177 T N 2.782 117.214 114.554 -0.204 0.000 2.792 177 T HA 0.323 4.678 4.350 0.007 0.000 0.280 177 T C -1.174 173.337 174.700 -0.315 0.000 0.990 177 T CA -0.679 61.229 62.100 -0.319 0.000 0.960 177 T CB 1.184 69.774 68.868 -0.463 0.000 0.939 177 T HN 0.414 nan 8.240 nan 0.000 0.439 178 D N 3.119 123.329 120.400 -0.316 0.000 2.375 178 D HA 0.546 5.190 4.640 0.007 0.000 0.247 178 D C -0.555 175.580 176.300 -0.275 0.000 1.061 178 D CA -0.316 53.556 54.000 -0.213 0.000 0.834 178 D CB 2.123 42.869 40.800 -0.091 0.000 1.247 178 D HN 0.333 nan 8.370 nan 0.000 0.489 179 L N 1.045 122.065 121.223 -0.338 0.000 2.388 179 L HA 0.625 4.969 4.340 0.007 0.000 0.264 179 L C -0.664 176.042 176.870 -0.273 0.000 0.998 179 L CA -1.107 53.526 54.840 -0.344 0.000 0.817 179 L CB 2.505 44.282 42.059 -0.471 0.000 1.338 179 L HN -0.024 nan 8.230 nan 0.000 0.414 180 V N 0.530 120.302 119.914 -0.237 0.000 2.577 180 V HA 0.302 4.426 4.120 0.007 0.000 0.303 180 V C -0.756 175.169 176.094 -0.282 0.000 1.042 180 V CA -0.764 61.421 62.300 -0.192 0.000 0.872 180 V CB 1.892 33.648 31.823 -0.112 0.000 0.998 180 V HN 0.863 nan 8.190 nan 0.000 0.423 181 D N 2.718 122.967 120.400 -0.251 0.000 2.451 181 D HA 0.228 4.872 4.640 0.007 0.000 0.259 181 D C 0.630 176.885 176.300 -0.075 0.000 1.201 181 D CA -0.552 53.347 54.000 -0.169 0.000 1.028 181 D CB 0.644 41.395 40.800 -0.082 0.000 1.095 181 D HN 0.275 nan 8.370 nan 0.000 0.539 182 F N -1.180 118.854 119.950 0.140 0.000 2.699 182 F HA 0.085 4.616 4.527 0.007 0.000 0.298 182 F C 1.518 177.350 175.800 0.054 0.000 1.154 182 F CA 0.497 58.544 58.000 0.078 0.000 1.457 182 F CB 0.005 39.034 39.000 0.047 0.000 1.106 182 F HN 0.294 nan 8.300 nan 0.000 0.585 183 E N -0.688 119.629 120.200 0.194 0.000 2.499 183 E HA 0.268 4.622 4.350 0.007 0.000 0.199 183 E C 1.442 178.087 176.600 0.076 0.000 1.016 183 E CA 0.411 56.887 56.400 0.127 0.000 0.933 183 E CB 0.291 30.062 29.700 0.119 0.000 1.050 183 E HN 0.220 nan 8.360 nan 0.000 0.462 184 G N 1.533 110.361 108.800 0.047 0.000 2.143 184 G HA2 -0.345 3.619 3.960 0.007 0.000 0.249 184 G HA3 -0.345 3.619 3.960 0.007 0.000 0.249 184 G C 0.058 174.971 174.900 0.021 0.000 0.981 184 G CA 0.192 45.305 45.100 0.022 0.000 0.665 184 G HN 0.341 nan 8.290 nan 0.000 0.528 185 N N 0.643 119.352 118.700 0.016 0.000 2.422 185 N HA 0.331 5.075 4.740 0.007 0.000 0.264 185 N C 0.159 175.666 175.510 -0.004 0.000 1.063 185 N CA -0.470 52.589 53.050 0.016 0.000 0.959 185 N CB 0.180 38.674 38.487 0.011 0.000 1.087 185 N HN 0.363 nan 8.380 nan 0.000 0.483 186 H N 3.579 122.618 119.070 -0.050 0.000 2.580 186 H HA 0.257 4.817 4.556 0.006 0.000 0.322 186 H C -0.876 174.436 175.328 -0.027 0.000 1.082 186 H CA 0.152 56.164 56.048 -0.059 0.000 1.383 186 H CB 0.777 30.511 29.762 -0.046 0.000 1.450 186 H HN 0.613 nan 8.280 nan 0.000 0.505 187 Q N 3.579 122.943 119.800 -0.727 0.000 2.528 187 Q HA 0.412 4.756 4.340 0.007 0.000 0.289 187 Q C -1.313 174.334 176.000 -0.588 0.000 1.091 187 Q CA -1.053 54.422 55.803 -0.546 0.000 0.797 187 Q CB 3.011 31.540 28.738 -0.349 0.000 1.466 187 Q HN 0.606 nan 8.270 nan 0.000 0.436 188 F N -1.703 117.972 119.950 -0.458 0.000 2.741 188 F HA 0.903 5.433 4.527 0.006 0.000 0.313 188 F C -2.046 173.658 175.800 -0.160 0.000 1.153 188 F CA -1.059 56.729 58.000 -0.354 0.000 0.931 188 F CB 1.043 39.885 39.000 -0.262 0.000 1.335 188 F HN 0.577 nan 8.300 nan 0.000 0.460 189 A N 1.865 124.690 122.820 0.010 0.000 2.486 189 A HA 0.799 5.123 4.320 0.007 0.000 0.300 189 A C -1.652 176.025 177.584 0.155 0.000 1.048 189 A CA -0.968 51.141 52.037 0.119 0.000 0.696 189 A CB 1.934 21.204 19.000 0.449 0.000 1.278 189 A HN 0.771 nan 8.150 nan 0.000 0.405 190 K N 0.795 121.149 120.400 -0.076 0.000 2.371 190 K HA 0.620 4.944 4.320 0.007 0.000 0.251 190 K C -1.997 174.424 176.600 -0.299 0.000 0.934 190 K CA -0.366 55.892 56.287 -0.048 0.000 0.798 190 K CB 2.162 34.681 32.500 0.032 0.000 1.204 190 K HN 0.655 nan 8.250 nan 0.000 0.427 191 Y N 0.914 121.304 120.300 0.150 0.000 2.425 191 Y HA 0.197 4.750 4.550 0.005 0.000 0.344 191 Y C 1.177 177.174 175.900 0.161 0.000 0.969 191 Y CA -0.849 57.358 58.100 0.178 0.000 1.052 191 Y CB 2.004 40.611 38.460 0.245 0.000 1.215 191 Y HN 0.565 nan 8.280 nan 0.000 0.451 192 K N 1.309 121.866 120.400 0.262 0.000 2.032 192 K HA -0.076 4.248 4.320 0.007 0.000 0.209 192 K C -0.013 176.703 176.600 0.192 0.000 1.048 192 K CA 1.658 58.053 56.287 0.179 0.000 0.927 192 K CB 0.064 32.643 32.500 0.132 0.000 0.712 192 K HN 0.672 nan 8.250 nan 0.000 0.441 193 S N -1.309 114.527 115.700 0.226 0.000 2.564 193 S HA 0.573 5.047 4.470 0.007 0.000 0.274 193 S C -1.183 173.574 174.600 0.261 0.000 1.124 193 S CA -1.056 57.264 58.200 0.199 0.000 0.869 193 S CB 1.588 64.858 63.200 0.117 0.000 1.105 193 S HN 0.230 nan 8.310 nan 0.000 0.472 194 F N 1.230 121.203 119.950 0.038 0.000 2.630 194 F HA 0.708 5.240 4.527 0.008 0.000 0.325 194 F C -1.072 174.696 175.800 -0.053 0.000 1.184 194 F CA -0.307 57.679 58.000 -0.023 0.000 1.011 194 F CB 1.388 40.401 39.000 0.020 0.000 1.268 194 F HN 0.890 nan 8.300 nan 0.000 0.480 195 K N 5.634 125.633 120.400 -0.668 0.000 2.498 195 K HA 0.712 5.036 4.320 0.007 0.000 0.254 195 K C -2.033 174.160 176.600 -0.678 0.000 0.933 195 K CA -0.943 55.022 56.287 -0.537 0.000 0.806 195 K CB 2.455 34.826 32.500 -0.216 0.000 1.301 195 K HN 0.558 nan 8.250 nan 0.000 0.432 196 V N 2.400 122.044 119.914 -0.450 0.000 2.448 196 V HA 0.803 4.927 4.120 0.007 0.000 0.295 196 V C -0.278 175.906 176.094 0.151 0.000 1.025 196 V CA -0.302 61.895 62.300 -0.172 0.000 0.859 196 V CB 1.115 32.885 31.823 -0.089 0.000 0.988 196 V HN 0.945 nan 8.190 nan 0.000 0.431 197 A N 4.589 127.499 122.820 0.150 0.000 2.310 197 A HA 0.407 4.731 4.320 0.007 0.000 0.260 197 A C 0.376 177.911 177.584 -0.080 0.000 1.112 197 A CA -0.128 51.980 52.037 0.118 0.000 0.804 197 A CB 0.086 19.139 19.000 0.088 0.000 1.081 197 A HN 1.003 nan 8.150 nan 0.000 0.499 198 D N -1.187 118.939 120.400 -0.457 0.000 2.393 198 D HA 0.055 4.699 4.640 0.007 0.000 0.246 198 D C 1.197 177.196 176.300 -0.502 0.000 1.275 198 D CA 0.008 53.623 54.000 -0.642 0.000 0.979 198 D CB 0.692 41.153 40.800 -0.566 0.000 1.101 198 D HN 0.657 nan 8.370 nan 0.000 0.505 199 E N 0.170 120.004 120.200 -0.611 0.000 2.150 199 E HA -0.172 4.182 4.350 0.007 0.000 0.193 199 E C 1.646 178.052 176.600 -0.323 0.000 0.985 199 E CA 0.892 56.820 56.400 -0.787 0.000 0.814 199 E CB -0.040 29.418 29.700 -0.404 0.000 0.752 199 E HN 0.465 nan 8.360 nan 0.000 0.466 200 A N 0.845 123.541 122.820 -0.207 0.000 2.076 200 A HA -0.177 4.147 4.320 0.007 0.000 0.220 200 A C 1.531 179.047 177.584 -0.113 0.000 1.160 200 A CA 1.298 53.258 52.037 -0.130 0.000 0.653 200 A CB -0.202 18.746 19.000 -0.087 0.000 0.801 200 A HN 0.270 nan 8.150 nan 0.000 0.455 201 E N -0.522 119.620 120.200 -0.096 0.000 2.496 201 E HA 0.090 4.444 4.350 0.007 0.000 0.200 201 E C -0.500 176.163 176.600 0.105 0.000 1.016 201 E CA -0.421 55.998 56.400 0.032 0.000 0.962 201 E CB 0.265 30.027 29.700 0.105 0.000 1.071 201 E HN 0.262 nan 8.360 nan 0.000 0.457 202 K N -0.049 120.329 120.400 -0.036 0.000 3.016 202 K HA -0.242 4.082 4.320 0.007 0.000 0.262 202 K C -0.801 176.091 176.600 0.487 0.000 1.043 202 K CA 0.741 57.141 56.287 0.188 0.000 0.761 202 K CB -2.440 30.013 32.500 -0.078 0.000 1.230 202 K HN 0.476 nan 8.250 nan 0.000 0.485 203 Y N -1.565 118.941 120.300 0.344 0.000 3.305 203 Y HA -0.291 4.263 4.550 0.006 0.000 0.212 203 Y C 0.934 177.103 175.900 0.449 0.000 1.248 203 Y CA 1.422 59.688 58.100 0.277 0.000 1.359 203 Y CB -1.821 36.706 38.460 0.111 0.000 1.407 203 Y HN 0.305 nan 8.280 nan 0.000 0.572 204 K N 0.924 121.632 120.400 0.512 0.000 2.524 204 K HA 0.181 4.505 4.320 0.007 0.000 0.279 204 K C 0.113 176.790 176.600 0.128 0.000 0.993 204 K CA -0.378 56.149 56.287 0.401 0.000 1.030 204 K CB 0.316 32.976 32.500 0.266 0.000 0.891 204 K HN 0.299 nan 8.250 nan 0.000 0.488 205 L N 5.653 126.813 121.223 -0.105 0.000 2.290 205 L HA 0.229 4.573 4.340 0.007 0.000 0.284 205 L C -1.197 175.463 176.870 -0.349 0.000 1.078 205 L CA -0.105 54.404 54.840 -0.551 0.000 0.815 205 L CB 1.393 42.770 42.059 -1.137 0.000 1.162 205 L HN 0.342 nan 8.230 nan 0.000 0.435 206 V N 6.967 126.665 119.914 -0.360 0.000 2.293 206 V HA 0.413 4.537 4.120 0.007 0.000 0.275 206 V C -0.340 175.625 176.094 -0.215 0.000 1.021 206 V CA -0.484 61.684 62.300 -0.220 0.000 0.815 206 V CB 1.020 32.754 31.823 -0.148 0.000 1.025 206 V HN 0.646 nan 8.190 nan 0.000 0.448 207 L N 4.554 125.699 121.223 -0.130 0.000 2.341 207 L HA 0.932 5.276 4.340 0.007 0.000 0.278 207 L C 0.674 177.584 176.870 0.067 0.000 1.005 207 L CA 0.349 55.168 54.840 -0.035 0.000 0.818 207 L CB 1.789 43.797 42.059 -0.085 0.000 1.259 207 L HN 0.621 nan 8.230 nan 0.000 0.418 208 G N 2.474 111.366 108.800 0.153 0.000 2.510 208 G HA2 0.582 4.546 3.960 0.007 0.000 0.280 208 G HA3 0.582 4.546 3.960 0.007 0.000 0.280 208 G C -0.688 174.380 174.900 0.280 0.000 1.386 208 G CA -0.285 44.924 45.100 0.182 0.000 1.047 208 G HN 0.952 nan 8.290 nan 0.000 0.527 209 A N -0.897 122.063 122.820 0.233 0.000 2.425 209 A HA 0.457 4.781 4.320 0.007 0.000 0.249 209 A C -0.151 177.609 177.584 0.293 0.000 1.084 209 A CA -0.515 51.672 52.037 0.251 0.000 0.781 209 A CB -0.026 19.067 19.000 0.154 0.000 1.019 209 A HN 0.739 nan 8.150 nan 0.000 0.490 210 F N 3.416 123.436 119.950 0.116 0.000 2.557 210 F HA 0.191 4.722 4.527 0.006 0.000 0.384 210 F C 0.951 176.675 175.800 -0.126 0.000 1.057 210 F CA 0.088 57.981 58.000 -0.177 0.000 1.169 210 F CB 0.592 39.525 39.000 -0.111 0.000 1.070 210 F HN 0.255 nan 8.300 nan 0.000 0.554 211 V N 5.731 125.270 119.914 -0.625 0.000 3.129 211 V HA 0.274 4.398 4.120 0.007 0.000 0.259 211 V C 1.231 176.930 176.094 -0.658 0.000 1.116 211 V CA 0.894 62.927 62.300 -0.446 0.000 1.127 211 V CB -1.062 30.633 31.823 -0.213 0.000 0.742 211 V HN 1.157 nan 8.190 nan 0.000 0.474 212 G N -1.474 106.470 108.800 -1.427 0.000 2.361 212 G HA2 0.528 4.492 3.960 0.007 0.000 0.331 212 G HA3 0.528 4.492 3.960 0.007 0.000 0.331 212 G C -0.423 173.974 174.900 -0.838 0.000 1.324 212 G CA -0.034 44.412 45.100 -1.089 0.000 0.984 212 G HN 1.227 nan 8.290 nan 0.000 0.586 213 G N -1.916 106.592 108.800 -0.486 0.000 2.307 213 G HA2 0.565 4.529 3.960 0.007 0.000 0.348 213 G HA3 0.565 4.529 3.960 0.007 0.000 0.348 213 G C 0.754 175.316 174.900 -0.563 0.000 1.603 213 G CA 0.771 45.328 45.100 -0.904 0.000 0.961 213 G HN 2.192 nan 8.290 nan 0.000 0.686 214 S N -0.229 114.973 115.700 -0.830 0.000 2.481 214 S HA 0.207 4.681 4.470 0.007 0.000 0.231 214 S C 2.383 176.856 174.600 -0.211 0.000 0.996 214 S CA 1.715 59.702 58.200 -0.354 0.000 0.942 214 S CB 0.171 63.221 63.200 -0.250 0.000 0.768 214 S HN 1.973 nan 8.310 nan 0.000 0.520 215 A N 1.418 124.093 122.820 -0.241 0.000 2.067 215 A HA 0.532 4.856 4.320 0.007 0.000 0.217 215 A C 1.455 179.163 177.584 0.207 0.000 1.156 215 A CA 0.656 52.667 52.037 -0.044 0.000 0.683 215 A CB -1.139 17.742 19.000 -0.199 0.000 0.808 215 A HN 1.597 nan 8.150 nan 0.000 0.455 216 G N -0.823 108.075 108.800 0.164 0.000 2.712 216 G HA2 -0.088 3.877 3.960 0.007 0.000 0.683 216 G HA3 -0.088 3.877 3.960 0.007 0.000 0.683 216 G C -0.585 174.301 174.900 -0.023 0.000 1.320 216 G CA -0.155 44.998 45.100 0.087 0.000 0.847 216 G HN 0.764 nan 8.290 nan 0.000 0.553 217 N N -0.171 118.205 118.700 -0.540 0.000 2.527 217 N HA 0.522 5.266 4.740 0.007 0.000 0.236 217 N C 0.995 176.281 175.510 -0.374 0.000 0.999 217 N CA 0.592 53.166 53.050 -0.794 0.000 0.935 217 N CB 1.349 38.983 38.487 -1.422 0.000 1.132 217 N HN 0.786 nan 8.380 nan 0.000 0.511 218 S N 3.034 118.496 115.700 -0.396 0.000 2.506 218 S HA 0.230 4.704 4.470 0.007 0.000 0.219 218 S C 1.089 175.520 174.600 -0.283 0.000 1.031 218 S CA -0.092 57.711 58.200 -0.661 0.000 0.911 218 S CB 0.040 62.206 63.200 -1.724 0.000 0.812 218 S HN 0.588 nan 8.310 nan 0.000 0.497 219 L N 1.821 123.011 121.223 -0.054 0.000 2.653 219 L HA 0.206 4.550 4.340 0.007 0.000 0.232 219 L C 2.189 179.198 176.870 0.231 0.000 1.169 219 L CA 0.307 55.240 54.840 0.155 0.000 0.951 219 L CB -0.085 41.966 42.059 -0.012 0.000 1.181 219 L HN 0.350 nan 8.230 nan 0.000 0.460 220 T N -0.553 114.104 114.554 0.172 0.000 2.708 220 T HA -0.122 4.232 4.350 0.007 0.000 0.266 220 T C 1.487 176.235 174.700 0.080 0.000 1.037 220 T CA 1.618 63.791 62.100 0.123 0.000 1.146 220 T CB -0.040 68.845 68.868 0.028 0.000 0.865 220 T HN 0.462 nan 8.240 nan 0.000 0.435 221 G N -0.568 108.242 108.800 0.017 0.000 3.591 221 G HA2 0.172 4.136 3.960 0.007 0.000 0.282 221 G HA3 0.172 4.136 3.960 0.007 0.000 0.282 221 G C 0.744 175.516 174.900 -0.214 0.000 1.238 221 G CA -0.258 44.788 45.100 -0.090 0.000 0.993 221 G HN 0.597 nan 8.290 nan 0.000 0.542 222 H N -0.629 118.464 119.070 0.039 0.000 2.874 222 H HA 0.098 4.657 4.556 0.006 0.000 0.264 222 H C 0.579 175.886 175.328 -0.035 0.000 1.007 222 H CA -0.443 55.631 56.048 0.043 0.000 1.207 222 H CB 0.636 30.446 29.762 0.081 0.000 1.487 222 H HN 0.336 nan 8.280 nan 0.000 0.505 223 N N 1.899 120.623 118.700 0.040 0.000 2.412 223 N HA -0.134 4.610 4.740 0.007 0.000 0.254 223 N C 0.675 176.150 175.510 -0.057 0.000 1.232 223 N CA 0.744 53.775 53.050 -0.033 0.000 0.880 223 N CB 0.216 38.699 38.487 -0.007 0.000 1.076 223 N HN 0.210 nan 8.380 nan 0.000 0.458 224 N N 0.849 119.487 118.700 -0.103 0.000 2.965 224 N HA -0.238 4.506 4.740 0.007 0.000 0.232 224 N C -1.379 174.012 175.510 -0.199 0.000 0.913 224 N CA 0.873 53.840 53.050 -0.137 0.000 0.981 224 N CB -1.284 37.133 38.487 -0.116 0.000 1.077 224 N HN 0.633 nan 8.380 nan 0.000 0.589 225 N N 0.269 118.914 118.700 -0.092 0.000 2.518 225 N HA 0.212 4.956 4.740 0.007 0.000 0.283 225 N C -0.089 175.501 175.510 0.134 0.000 1.119 225 N CA 0.023 53.056 53.050 -0.030 0.000 0.983 225 N CB 0.260 38.839 38.487 0.153 0.000 1.139 225 N HN 0.113 nan 8.380 nan 0.000 0.465 226 F N 0.793 120.924 119.950 0.301 0.000 2.490 226 F HA 0.128 4.659 4.527 0.006 0.000 0.336 226 F C 1.085 177.172 175.800 0.480 0.000 1.178 226 F CA -0.577 57.652 58.000 0.383 0.000 1.301 226 F CB 0.450 39.614 39.000 0.273 0.000 1.175 226 F HN 0.346 nan 8.300 nan 0.000 0.593 227 F N 1.016 121.301 119.950 0.558 0.000 2.399 227 F HA 0.339 4.870 4.527 0.006 0.000 0.342 227 F C 0.079 176.090 175.800 0.351 0.000 1.106 227 F CA -0.013 58.070 58.000 0.138 0.000 1.196 227 F CB 0.687 39.646 39.000 -0.067 0.000 1.163 227 F HN 0.192 nan 8.300 nan 0.000 0.547 228 S N 2.298 117.818 115.700 -0.300 0.000 2.538 228 S HA 0.634 5.108 4.470 0.007 0.000 0.288 228 S C -0.539 173.952 174.600 -0.181 0.000 1.108 228 S CA -0.666 57.549 58.200 0.024 0.000 0.971 228 S CB 1.760 65.076 63.200 0.193 0.000 1.041 228 S HN 0.811 nan 8.310 nan 0.000 0.483 229 T N -1.040 113.583 114.554 0.115 0.000 2.888 229 T HA 0.457 4.811 4.350 0.007 0.000 0.288 229 T C 1.101 175.856 174.700 0.092 0.000 1.063 229 T CA -1.022 61.117 62.100 0.064 0.000 1.010 229 T CB 1.106 70.104 68.868 0.216 0.000 1.214 229 T HN 0.564 nan 8.240 nan 0.000 0.533 230 K N 0.497 120.918 120.400 0.035 0.000 2.152 230 K HA -0.168 4.156 4.320 0.007 0.000 0.206 230 K C 1.043 177.654 176.600 0.019 0.000 1.048 230 K CA 2.084 58.380 56.287 0.016 0.000 0.933 230 K CB -0.523 31.864 32.500 -0.188 0.000 0.721 230 K HN 0.728 nan 8.250 nan 0.000 0.447 231 D N -0.056 120.362 120.400 0.030 0.000 2.349 231 D HA -0.040 4.604 4.640 0.007 0.000 0.214 231 D C -0.047 176.255 176.300 0.003 0.000 1.063 231 D CA 0.136 54.148 54.000 0.021 0.000 0.847 231 D CB 0.263 41.080 40.800 0.028 0.000 0.933 231 D HN 0.109 nan 8.370 nan 0.000 0.513 232 Q N 1.295 121.113 119.800 0.031 0.000 2.786 232 Q HA 0.142 4.486 4.340 0.007 0.000 0.240 232 Q C -1.408 174.599 176.000 0.013 0.000 0.928 232 Q CA -0.341 55.430 55.803 -0.053 0.000 0.721 232 Q CB 1.582 30.188 28.738 -0.221 0.000 1.318 232 Q HN 0.109 nan 8.270 nan 0.000 0.474 233 D N 1.993 122.390 120.400 -0.005 0.000 2.352 233 D HA 0.122 4.766 4.640 0.007 0.000 0.245 233 D C -0.014 176.309 176.300 0.038 0.000 1.224 233 D CA 0.112 54.129 54.000 0.029 0.000 0.879 233 D CB 0.545 41.350 40.800 0.008 0.000 1.057 233 D HN 0.191 nan 8.370 nan 0.000 0.491 234 N N 2.972 121.738 118.700 0.111 0.000 2.235 234 N HA 0.052 4.796 4.740 0.007 0.000 0.231 234 N C -0.359 175.317 175.510 0.275 0.000 1.177 234 N CA -0.323 52.831 53.050 0.174 0.000 0.874 234 N CB 0.567 39.173 38.487 0.199 0.000 1.097 234 N HN 0.545 nan 8.380 nan 0.000 0.518 235 D N -0.686 119.836 120.400 0.203 0.000 2.447 235 D HA 0.090 4.734 4.640 0.007 0.000 0.265 235 D C 1.276 177.659 176.300 0.139 0.000 1.250 235 D CA -0.606 53.513 54.000 0.198 0.000 1.046 235 D CB 0.700 41.605 40.800 0.174 0.000 1.095 235 D HN -0.111 nan 8.370 nan 0.000 0.555 236 V N -3.297 116.679 119.914 0.104 0.000 3.177 236 V HA 0.306 4.430 4.120 0.007 0.000 0.342 236 V C 0.308 176.423 176.094 0.035 0.000 1.379 236 V CA -0.358 61.982 62.300 0.067 0.000 1.191 236 V CB -0.613 31.243 31.823 0.056 0.000 1.167 236 V HN 0.472 nan 8.190 nan 0.000 0.471 237 S N 0.736 116.451 115.700 0.024 0.000 2.608 237 S HA 0.480 4.954 4.470 0.007 0.000 0.291 237 S C 1.439 176.036 174.600 -0.005 0.000 1.146 237 S CA 0.274 58.472 58.200 -0.004 0.000 1.043 237 S CB 1.948 65.129 63.200 -0.032 0.000 1.037 237 S HN 0.797 nan 8.310 nan 0.000 0.520 238 S N 2.292 117.986 115.700 -0.010 0.000 2.453 238 S HA 0.019 4.493 4.470 0.007 0.000 0.231 238 S C 0.936 175.521 174.600 -0.025 0.000 1.005 238 S CA 0.547 58.740 58.200 -0.012 0.000 0.949 238 S CB -0.676 62.519 63.200 -0.009 0.000 0.774 238 S HN 0.835 nan 8.310 nan 0.000 0.510 239 S N 1.219 116.894 115.700 -0.042 0.000 2.707 239 S HA 0.367 4.841 4.470 0.007 0.000 0.276 239 S C -0.367 174.190 174.600 -0.071 0.000 1.179 239 S CA -0.944 57.218 58.200 -0.064 0.000 0.992 239 S CB 0.330 63.474 63.200 -0.094 0.000 1.030 239 S HN 0.436 nan 8.310 nan 0.000 0.554 240 N N -0.413 118.236 118.700 -0.085 0.000 2.645 240 N HA 0.235 4.979 4.740 0.007 0.000 0.233 240 N C 0.595 176.006 175.510 -0.164 0.000 1.058 240 N CA -0.587 52.413 53.050 -0.084 0.000 0.942 240 N CB -0.104 38.357 38.487 -0.044 0.000 1.210 240 N HN 0.597 nan 8.380 nan 0.000 0.512 241 c N 2.183 120.633 118.600 -0.250 0.000 2.413 241 c HA -0.176 4.398 4.570 0.007 0.000 0.277 241 c C 2.672 176.403 174.090 -0.599 0.000 1.265 241 c CA 1.170 57.188 56.329 -0.518 0.000 1.752 241 c CB -1.308 40.696 42.510 -0.843 0.000 1.998 241 c HN 0.901 nan 8.230 nan 0.000 0.489 242 A N 0.439 123.052 122.820 -0.345 0.000 1.933 242 A HA -0.197 4.127 4.320 0.007 0.000 0.218 242 A C 2.051 179.728 177.584 0.154 0.000 1.175 242 A CA 1.661 53.722 52.037 0.040 0.000 0.628 242 A CB -0.522 18.580 19.000 0.170 0.000 0.814 242 A HN 0.723 nan 8.150 nan 0.000 0.444 243 E N -0.432 119.816 120.200 0.079 0.000 2.106 243 E HA -0.144 4.210 4.350 0.007 0.000 0.192 243 E C 2.026 178.547 176.600 -0.133 0.000 0.984 243 E CA 1.071 57.518 56.400 0.078 0.000 0.806 243 E CB -0.092 29.644 29.700 0.060 0.000 0.750 243 E HN 0.542 nan 8.360 nan 0.000 0.458 244 K N 0.257 120.515 120.400 -0.237 0.000 2.076 244 K HA -0.043 4.281 4.320 0.007 0.000 0.204 244 K C 1.721 177.903 176.600 -0.697 0.000 1.051 244 K CA 0.690 56.716 56.287 -0.434 0.000 0.949 244 K CB -0.101 32.079 32.500 -0.534 0.000 0.726 244 K HN 0.073 nan 8.250 nan 0.000 0.443 245 F N 2.276 122.156 119.950 -0.118 0.000 2.549 245 F HA -0.124 4.408 4.527 0.007 0.000 0.295 245 F C 0.461 176.230 175.800 -0.051 0.000 1.124 245 F CA 0.547 58.511 58.000 -0.059 0.000 1.482 245 F CB -0.793 38.220 39.000 0.022 0.000 1.108 245 F HN 0.062 nan 8.300 nan 0.000 0.602 246 Q N 0.123 119.888 119.800 -0.059 0.000 2.439 246 Q HA -0.166 4.178 4.340 0.007 0.000 0.325 246 Q C 0.343 176.445 176.000 0.171 0.000 1.372 246 Q CA 1.087 56.699 55.803 -0.318 0.000 0.909 246 Q CB -1.926 26.535 28.738 -0.460 0.000 1.167 246 Q HN 0.685 nan 8.270 nan 0.000 0.418 247 G N -1.904 107.142 108.800 0.410 0.000 2.523 247 G HA2 0.674 4.638 3.960 0.007 0.000 0.291 247 G HA3 0.674 4.638 3.960 0.007 0.000 0.291 247 G C -1.732 173.352 174.900 0.308 0.000 1.450 247 G CA -0.187 45.167 45.100 0.424 0.000 0.790 247 G HN 0.448 nan 8.290 nan 0.000 0.496 248 A N 0.188 122.998 122.820 -0.016 0.000 2.312 248 A HA 0.905 5.229 4.320 0.007 0.000 0.326 248 A C -0.765 176.412 177.584 -0.678 0.000 1.172 248 A CA -0.577 51.132 52.037 -0.546 0.000 0.821 248 A CB 1.047 19.225 19.000 -1.370 0.000 1.166 248 A HN 1.189 nan 8.150 nan 0.000 0.493 249 W N 2.150 122.588 121.300 -1.436 0.000 2.926 249 W HA 0.307 4.973 4.660 0.010 0.000 0.361 249 W C -1.497 174.322 176.519 -1.168 0.000 1.195 249 W CA -0.869 55.672 57.345 -1.340 0.000 1.177 249 W CB 0.844 29.524 29.460 -1.300 0.000 1.453 249 W HN 0.715 nan 8.180 nan 0.000 0.571 250 W N 4.206 125.078 121.300 -0.713 0.000 1.664 250 W HA 0.199 4.865 4.660 0.010 0.000 0.428 250 W C -0.814 175.746 176.519 0.068 0.000 0.726 250 W CA -0.299 56.908 57.345 -0.230 0.000 1.774 250 W CB -0.984 28.358 29.460 -0.196 0.000 1.801 250 W HN 0.080 nan 8.180 nan 0.000 0.243 251 Y N 0.852 121.357 120.300 0.342 0.000 2.336 251 Y HA 0.241 4.796 4.550 0.007 0.000 0.331 251 Y C 1.047 177.079 175.900 0.220 0.000 1.211 251 Y CA 0.142 58.451 58.100 0.348 0.000 1.346 251 Y CB 0.902 39.496 38.460 0.224 0.000 1.271 251 Y HN 0.298 nan 8.280 nan 0.000 0.538 252 A N 1.365 124.363 122.820 0.297 0.000 2.195 252 A HA 0.206 4.531 4.320 0.007 0.000 0.212 252 A C -0.207 177.411 177.584 0.057 0.000 2.368 252 A CA -0.188 51.919 52.037 0.117 0.000 1.424 252 A CB -0.154 18.843 19.000 -0.004 0.000 1.095 252 A HN 0.652 nan 8.150 nan 0.000 0.516 253 D N 0.205 120.573 120.400 -0.053 0.000 2.313 253 D HA 0.404 5.048 4.640 0.007 0.000 0.247 253 D C -0.459 175.740 176.300 -0.168 0.000 1.094 253 D CA 0.085 53.965 54.000 -0.201 0.000 0.925 253 D CB 0.935 41.470 40.800 -0.441 0.000 1.188 253 D HN 0.482 nan 8.370 nan 0.000 0.430 254 c N 1.162 119.668 118.600 -0.157 0.000 2.439 254 c HA 0.357 4.931 4.570 0.007 0.000 0.298 254 c C 1.168 175.377 174.090 0.198 0.000 1.094 254 c CA -0.867 55.538 56.329 0.127 0.000 1.609 254 c CB -1.031 41.630 42.510 0.250 0.000 1.723 254 c HN 0.575 nan 8.230 nan 0.000 0.423 255 H N 1.063 120.259 119.070 0.210 0.000 2.497 255 H HA 0.357 4.917 4.556 0.007 0.000 0.282 255 H C 1.110 176.532 175.328 0.158 0.000 1.003 255 H CA 1.418 57.566 56.048 0.167 0.000 1.307 255 H CB 0.410 30.211 29.762 0.064 0.000 1.437 255 H HN 0.801 nan 8.280 nan 0.000 0.544 256 A N 0.466 123.283 122.820 -0.004 0.000 2.566 256 A HA 0.538 4.862 4.320 0.007 0.000 0.292 256 A C -0.164 176.657 177.584 -1.271 0.000 1.112 256 A CA -0.343 51.465 52.037 -0.382 0.000 0.707 256 A CB 1.307 20.201 19.000 -0.178 0.000 1.302 256 A HN 0.202 nan 8.150 nan 0.000 0.409 257 S N 0.191 115.155 115.700 -1.228 0.000 2.687 257 S HA 0.643 5.117 4.470 0.007 0.000 0.283 257 S C -0.062 174.267 174.600 -0.452 0.000 1.170 257 S CA -0.208 57.382 58.200 -1.018 0.000 1.008 257 S CB 0.827 63.795 63.200 -0.386 0.000 1.026 257 S HN 1.102 nan 8.310 nan 0.000 0.541 258 N N 0.382 118.763 118.700 -0.531 0.000 2.741 258 N HA 0.397 5.141 4.740 0.007 0.000 0.310 258 N C 0.591 175.768 175.510 -0.554 0.000 1.295 258 N CA -1.118 51.472 53.050 -0.766 0.000 0.893 258 N CB 0.036 37.522 38.487 -1.668 0.000 1.247 258 N HN 0.467 nan 8.380 nan 0.000 0.596 259 L N -1.181 119.655 121.223 -0.645 0.000 2.362 259 L HA 0.001 4.345 4.340 0.007 0.000 0.219 259 L C 0.569 177.347 176.870 -0.152 0.000 1.134 259 L CA 0.881 55.580 54.840 -0.235 0.000 0.807 259 L CB -0.559 41.499 42.059 -0.002 0.000 0.927 259 L HN 0.559 nan 8.230 nan 0.000 0.447 260 N N 0.014 118.613 118.700 -0.168 0.000 2.235 260 N HA 0.091 4.835 4.740 0.007 0.000 0.209 260 N C 0.781 176.363 175.510 0.120 0.000 1.122 260 N CA 0.172 53.280 53.050 0.098 0.000 0.845 260 N CB 0.433 39.129 38.487 0.349 0.000 1.004 260 N HN 0.171 nan 8.380 nan 0.000 0.499 261 G N -0.187 108.614 108.800 0.000 0.000 2.553 261 G HA2 0.360 4.324 3.960 0.007 0.000 0.278 261 G HA3 0.360 4.324 3.960 0.007 0.000 0.278 261 G C -0.006 174.957 174.900 0.105 0.000 1.349 261 G CA -0.617 44.529 45.100 0.077 0.000 1.037 261 G HN 0.167 nan 8.290 nan 0.000 0.508 262 L N -0.102 121.180 121.223 0.099 0.000 2.540 262 L HA -0.005 4.339 4.340 0.007 0.000 0.276 262 L C -0.371 176.559 176.870 0.099 0.000 1.212 262 L CA 0.029 54.928 54.840 0.098 0.000 0.893 262 L CB 0.273 42.361 42.059 0.048 0.000 1.138 262 L HN 0.489 nan 8.230 nan 0.000 0.491 263 Y N 4.624 124.941 120.300 0.028 0.000 2.595 263 Y HA 0.261 4.815 4.550 0.006 0.000 0.347 263 Y C -0.017 175.902 175.900 0.031 0.000 1.025 263 Y CA -0.963 57.155 58.100 0.030 0.000 1.295 263 Y CB 0.425 38.902 38.460 0.029 0.000 1.147 263 Y HN 0.373 nan 8.280 nan 0.000 0.515 264 L N 5.825 127.042 121.223 -0.009 0.000 2.525 264 L HA -0.040 4.304 4.340 0.007 0.000 0.278 264 L C 0.115 177.019 176.870 0.056 0.000 1.218 264 L CA 1.037 55.861 54.840 -0.026 0.000 0.878 264 L CB 0.237 42.198 42.059 -0.163 0.000 1.127 264 L HN 0.612 nan 8.230 nan 0.000 0.492 265 M N 3.695 123.323 119.600 0.048 0.000 2.746 265 M HA 0.338 4.823 4.480 0.007 0.000 0.209 265 M C 0.305 176.605 176.300 -0.000 0.000 1.077 265 M CA -0.130 55.213 55.300 0.072 0.000 0.695 265 M CB 0.313 32.975 32.600 0.104 0.000 1.416 265 M HN 0.670 nan 8.290 nan 0.000 0.459 266 G N 1.597 110.356 108.800 -0.068 0.000 2.642 266 G HA2 0.726 4.690 3.960 0.007 0.000 0.291 266 G HA3 0.726 4.690 3.960 0.007 0.000 0.291 266 G C -2.784 172.081 174.900 -0.059 0.000 1.345 266 G CA -1.250 43.797 45.100 -0.089 0.000 1.043 266 G HN 0.217 nan 8.290 nan 0.000 0.528 267 P HA -0.008 nan 4.420 nan 0.000 0.262 267 P C 0.774 178.068 177.300 -0.010 0.000 1.182 267 P CA 0.085 63.182 63.100 -0.006 0.000 0.761 267 P CB 0.342 32.037 31.700 -0.008 0.000 0.795 268 H N 4.278 123.323 119.070 -0.041 0.000 2.460 268 H HA -0.186 4.374 4.556 0.007 0.000 0.297 268 H C 1.318 176.611 175.328 -0.058 0.000 1.103 268 H CA 1.923 57.948 56.048 -0.039 0.000 1.292 268 H CB 0.382 30.146 29.762 0.004 0.000 1.376 268 H HN 0.539 nan 8.280 nan 0.000 0.531 269 E N 0.920 121.134 120.200 0.023 0.000 2.371 269 E HA -0.034 4.320 4.350 0.007 0.000 0.194 269 E C 1.026 177.586 176.600 -0.068 0.000 1.012 269 E CA 0.345 56.743 56.400 -0.004 0.000 0.860 269 E CB 0.014 29.746 29.700 0.053 0.000 0.811 269 E HN 0.347 nan 8.360 nan 0.000 0.502 270 S N 0.184 115.824 115.700 -0.099 0.000 2.707 270 S HA 0.176 4.650 4.470 0.007 0.000 0.276 270 S C 1.131 175.644 174.600 -0.146 0.000 1.179 270 S CA -0.403 57.757 58.200 -0.066 0.000 0.992 270 S CB 0.267 63.437 63.200 -0.050 0.000 1.030 270 S HN 0.354 nan 8.310 nan 0.000 0.554 271 Y N -0.686 119.489 120.300 -0.208 0.000 2.439 271 Y HA 0.370 4.924 4.550 0.007 0.000 0.292 271 Y C 1.269 176.994 175.900 -0.292 0.000 1.130 271 Y CA 0.136 58.082 58.100 -0.256 0.000 1.254 271 Y CB -0.573 37.771 38.460 -0.194 0.000 1.000 271 Y HN 0.643 nan 8.280 nan 0.000 0.554 272 A N 2.110 124.379 122.820 -0.919 0.000 3.077 272 A HA 0.219 4.543 4.320 0.007 0.000 0.255 272 A C -0.449 176.837 177.584 -0.497 0.000 1.728 272 A CA -0.359 51.156 52.037 -0.869 0.000 1.383 272 A CB -1.258 17.267 19.000 -0.791 0.000 1.097 272 A HN 0.568 nan 8.150 nan 0.000 0.634 273 N N 0.024 118.414 118.700 -0.517 0.000 2.242 273 N HA 0.586 5.330 4.740 0.007 0.000 0.292 273 N C 0.273 175.604 175.510 -0.298 0.000 1.125 273 N CA 0.601 53.380 53.050 -0.451 0.000 0.783 273 N CB 2.215 40.211 38.487 -0.818 0.000 1.558 273 N HN 0.736 nan 8.380 nan 0.000 0.472 274 G N 0.575 109.184 108.800 -0.319 0.000 2.632 274 G HA2 -0.175 3.790 3.960 0.007 0.000 0.224 274 G HA3 -0.175 3.790 3.960 0.007 0.000 0.224 274 G C -0.532 174.040 174.900 -0.546 0.000 1.341 274 G CA -0.053 44.628 45.100 -0.699 0.000 0.880 274 G HN 0.659 nan 8.290 nan 0.000 0.566 275 I N -1.855 118.530 120.570 -0.308 0.000 3.067 275 I HA 0.706 4.881 4.170 0.007 0.000 0.312 275 I C -0.672 175.479 176.117 0.057 0.000 1.073 275 I CA -1.198 60.031 61.300 -0.119 0.000 1.016 275 I CB 1.994 39.936 38.000 -0.096 0.000 1.227 275 I HN 0.593 nan 8.210 nan 0.000 0.456 276 N N 2.034 120.755 118.700 0.035 0.000 2.370 276 N HA 0.396 5.140 4.740 0.007 0.000 0.303 276 N C -1.421 174.162 175.510 0.121 0.000 1.103 276 N CA -0.387 52.729 53.050 0.109 0.000 0.848 276 N CB 2.779 41.275 38.487 0.014 0.000 1.235 276 N HN 0.816 nan 8.380 nan 0.000 0.496 288 K N 1.317 121.399 120.400 -0.531 0.000 2.137 288 K HA 0.279 4.604 4.320 0.007 0.000 0.202 288 K C -0.039 176.451 176.600 -0.183 0.000 1.052 288 K CA 1.180 57.013 56.287 -0.758 0.000 0.961 288 K CB 0.458 32.268 32.500 -1.150 0.000 0.741 288 K HN 0.007 nan 8.250 nan 0.000 0.452 289 V N 1.369 121.170 119.914 -0.188 0.000 2.709 289 V HA 0.291 4.415 4.120 0.007 0.000 0.308 289 V C -0.973 175.036 176.094 -0.141 0.000 1.062 289 V CA -0.920 61.314 62.300 -0.110 0.000 0.901 289 V CB 1.729 33.483 31.823 -0.115 0.000 1.003 289 V HN 0.336 nan 8.190 nan 0.000 0.425 290 S N 2.807 118.432 115.700 -0.126 0.000 2.536 290 S HA 0.838 5.312 4.470 0.007 0.000 0.287 290 S C -1.123 173.359 174.600 -0.196 0.000 1.101 290 S CA -0.809 57.285 58.200 -0.176 0.000 0.950 290 S CB 2.474 65.587 63.200 -0.145 0.000 1.056 290 S HN 0.723 nan 8.310 nan 0.000 0.481 291 E N 1.430 121.482 120.200 -0.246 0.000 2.290 291 E HA 0.407 4.762 4.350 0.007 0.000 0.274 291 E C -1.360 175.015 176.600 -0.375 0.000 0.889 291 E CA -0.409 55.814 56.400 -0.295 0.000 0.760 291 E CB 2.203 31.750 29.700 -0.255 0.000 1.206 291 E HN 0.674 nan 8.360 nan 0.000 0.419 292 M N 3.508 122.795 119.600 -0.522 0.000 2.294 292 M HA 0.452 4.937 4.480 0.007 0.000 0.335 292 M C -0.599 175.150 176.300 -0.918 0.000 1.079 292 M CA -0.579 54.274 55.300 -0.746 0.000 0.982 292 M CB 1.556 33.576 32.600 -0.966 0.000 1.651 292 M HN 0.332 nan 8.290 nan 0.000 0.437 293 K N 1.458 121.547 120.400 -0.517 0.000 2.536 293 K HA 0.855 5.179 4.320 0.007 0.000 0.269 293 K C -1.450 175.275 176.600 0.208 0.000 0.965 293 K CA -1.003 55.204 56.287 -0.133 0.000 0.860 293 K CB 2.287 34.705 32.500 -0.137 0.000 1.423 293 K HN 0.554 nan 8.250 nan 0.000 0.438 294 V N -1.929 118.244 119.914 0.432 0.000 3.007 294 V HA 0.799 4.923 4.120 0.007 0.000 0.311 294 V C -1.051 175.232 176.094 0.315 0.000 1.120 294 V CA -0.916 61.640 62.300 0.426 0.000 0.980 294 V CB 1.924 33.920 31.823 0.288 0.000 1.033 294 V HN 1.018 nan 8.190 nan 0.000 0.429 295 R N 2.572 123.134 120.500 0.103 0.000 2.604 295 R HA 0.597 4.942 4.340 0.007 0.000 0.270 295 R C -3.184 173.036 176.300 -0.133 0.000 1.052 295 R CA -1.782 54.188 56.100 -0.218 0.000 0.902 295 R CB 2.914 32.689 30.300 -0.876 0.000 1.233 295 R HN 0.607 nan 8.270 nan 0.000 0.455 296 P HA 0.006 nan 4.420 nan 0.000 0.262 296 P C -0.950 176.293 177.300 -0.094 0.000 1.182 296 P CA 0.326 63.376 63.100 -0.084 0.000 0.761 296 P CB 0.906 32.553 31.700 -0.089 0.000 0.795 297 A N 0.000 122.797 122.820 -0.038 0.000 2.254 297 A HA 0.000 4.324 4.320 0.007 0.000 0.244 297 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 297 A CB 0.000 19.015 19.000 0.025 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486