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 2gk9_1_A DATA FIRST_RESID 45 DATA SEQUENCE DPLVGVFLWG VAHSINELSQ VPPPVMLLPD DFKASSKIKV NNHLFHRENL DATA SEQUENCE PSHFKFKEYC PQVFRNLRDR FGIDDQDYLV SLTRNPPSES EXXXXXFLIS DATA SEQUENCE YDRTLVIKEV SSEDIADMHS NLSNYHQYIV KCHGNTLLPQ FLGMYRVSVD DATA SEQUENCE NEDSYMLVMR NMFSHRLPVH RKYDLKGXXX XXXXXXXXXX XXXXTLRDMD DATA SEQUENCE XXNKNQKVYI XXXXKKIFLE KLKRDVEFLV QLKIMDYSLL LGIHDIXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XEVYFMGLID ILXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXH PEQYAKRFLD FIT 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 45 D HA 0.000 nan 4.640 nan 0.000 0.175 45 D C 0.000 176.309 176.300 0.015 0.000 2.045 45 D CA 0.000 54.012 54.000 0.020 0.000 0.868 45 D CB 0.000 40.819 40.800 0.032 0.000 0.688 46 P HA -0.038 nan 4.420 nan 0.000 0.213 46 P C 1.707 179.012 177.300 0.009 0.000 1.170 46 P CA 0.372 63.475 63.100 0.005 0.000 0.893 46 P CB 0.656 32.366 31.700 0.016 0.000 0.784 47 L N -0.820 120.423 121.223 0.033 0.000 2.023 47 L HA -0.080 4.273 4.340 0.021 0.000 0.205 47 L C 2.288 179.219 176.870 0.102 0.000 1.073 47 L CA 1.428 56.302 54.840 0.058 0.000 0.745 47 L CB -1.051 41.035 42.059 0.045 0.000 0.900 47 L HN -0.251 nan 8.230 nan 0.000 0.435 48 V N 0.630 120.601 119.914 0.095 0.000 2.282 48 V HA -0.303 3.830 4.120 0.021 0.000 0.249 48 V C 2.568 178.777 176.094 0.191 0.000 1.057 48 V CA 2.204 64.601 62.300 0.162 0.000 1.032 48 V CB -1.346 30.546 31.823 0.116 0.000 0.645 48 V HN 0.708 nan 8.190 nan 0.000 0.447 49 G N -1.251 107.600 108.800 0.084 0.000 2.443 49 G HA2 -0.162 3.811 3.960 0.021 0.000 0.219 49 G HA3 -0.162 3.811 3.960 0.021 0.000 0.219 49 G C 1.566 176.454 174.900 -0.019 0.000 1.131 49 G CA 1.034 46.148 45.100 0.023 0.000 0.775 49 G HN 0.428 nan 8.290 nan 0.000 0.547 50 V N 0.377 120.276 119.914 -0.024 0.000 2.719 50 V HA -0.026 4.107 4.120 0.021 0.000 0.252 50 V C 2.210 178.401 176.094 0.162 0.000 1.065 50 V CA 1.135 63.370 62.300 -0.109 0.000 1.086 50 V CB -0.504 31.235 31.823 -0.140 0.000 0.700 50 V HN 0.397 nan 8.190 nan 0.000 0.467 51 F N 1.486 121.488 119.950 0.086 0.000 2.102 51 F HA -0.178 4.362 4.527 0.021 0.000 0.298 51 F C 1.824 177.674 175.800 0.083 0.000 1.105 51 F CA 1.809 59.908 58.000 0.166 0.000 1.239 51 F CB -0.513 38.537 39.000 0.083 0.000 0.991 51 F HN 0.119 nan 8.300 nan 0.000 0.474 52 L N -1.314 119.742 121.223 -0.278 0.000 2.093 52 L HA -0.136 4.217 4.340 0.021 0.000 0.208 52 L C 2.241 178.918 176.870 -0.323 0.000 1.085 52 L CA 1.590 56.151 54.840 -0.464 0.000 0.755 52 L CB -1.520 40.377 42.059 -0.272 0.000 0.904 52 L HN 0.366 nan 8.230 nan 0.000 0.435 53 W N 1.289 122.377 121.300 -0.353 0.000 2.318 53 W HA -0.205 4.469 4.660 0.022 0.000 0.313 53 W C 2.367 178.616 176.519 -0.451 0.000 1.221 53 W CA 2.129 59.266 57.345 -0.346 0.000 1.266 53 W CB -0.478 28.759 29.460 -0.370 0.000 1.150 53 W HN 0.114 nan 8.180 nan 0.000 0.496 54 G N -0.240 108.261 108.800 -0.497 0.000 2.394 54 G HA2 -0.234 3.738 3.960 0.021 0.000 0.214 54 G HA3 -0.234 3.738 3.960 0.021 0.000 0.214 54 G C 1.411 175.646 174.900 -1.108 0.000 1.176 54 G CA 1.532 45.681 45.100 -1.584 0.000 0.786 54 G HN 0.246 nan 8.290 nan 0.000 0.533 55 V N 1.901 121.365 119.914 -0.750 0.000 2.231 55 V HA -0.258 3.874 4.120 0.021 0.000 0.250 55 V C 3.369 179.243 176.094 -0.367 0.000 1.058 55 V CA 2.430 64.412 62.300 -0.531 0.000 1.022 55 V CB -1.152 30.213 31.823 -0.762 0.000 0.640 55 V HN 0.491 nan 8.190 nan 0.000 0.445 56 A N -0.819 121.752 122.820 -0.416 0.000 1.859 56 A HA -0.343 3.990 4.320 0.021 0.000 0.217 56 A C 2.235 179.609 177.584 -0.350 0.000 1.198 56 A CA 2.327 54.162 52.037 -0.336 0.000 0.629 56 A CB -1.174 17.623 19.000 -0.339 0.000 0.830 56 A HN 0.773 nan 8.150 nan 0.000 0.446 57 H N 0.716 119.397 119.070 -0.649 0.000 2.289 57 H HA -0.218 4.350 4.556 0.021 0.000 0.294 57 H C 2.445 177.550 175.328 -0.372 0.000 1.095 57 H CA 2.875 58.526 56.048 -0.662 0.000 1.256 57 H CB -0.141 28.956 29.762 -1.109 0.000 1.359 57 H HN 0.610 nan 8.280 nan 0.000 0.487 58 S N 0.615 116.079 115.700 -0.393 0.000 2.354 58 S HA -0.177 4.306 4.470 0.021 0.000 0.219 58 S C 2.396 176.910 174.600 -0.144 0.000 1.035 58 S CA 1.540 59.616 58.200 -0.207 0.000 1.037 58 S CB -1.065 62.201 63.200 0.110 0.000 0.956 58 S HN 0.458 nan 8.310 nan 0.000 0.428 59 I N 3.068 123.599 120.570 -0.066 0.000 2.248 59 I HA -0.207 3.976 4.170 0.021 0.000 0.248 59 I C 2.126 178.196 176.117 -0.079 0.000 1.107 59 I CA 1.411 62.703 61.300 -0.013 0.000 1.373 59 I CB -0.491 37.533 38.000 0.040 0.000 1.055 59 I HN 0.424 nan 8.210 nan 0.000 0.418 60 N N -0.197 118.411 118.700 -0.154 0.000 2.422 60 N HA -0.101 4.652 4.740 0.021 0.000 0.181 60 N C 1.611 177.010 175.510 -0.184 0.000 1.080 60 N CA 0.578 53.535 53.050 -0.155 0.000 0.893 60 N CB 0.316 38.699 38.487 -0.172 0.000 0.973 60 N HN 0.379 nan 8.380 nan 0.000 0.456 61 E N 0.674 120.719 120.200 -0.259 0.000 2.162 61 E HA 0.144 4.506 4.350 0.021 0.000 0.193 61 E C 1.728 178.241 176.600 -0.145 0.000 0.953 61 E CA 0.084 56.326 56.400 -0.264 0.000 0.849 61 E CB -0.053 29.357 29.700 -0.484 0.000 0.810 61 E HN -0.005 nan 8.360 nan 0.000 0.470 62 L N 0.910 122.067 121.223 -0.110 0.000 2.187 62 L HA -0.147 4.206 4.340 0.021 0.000 0.213 62 L C 2.167 179.011 176.870 -0.043 0.000 1.100 62 L CA 1.763 56.571 54.840 -0.053 0.000 0.765 62 L CB -0.506 41.541 42.059 -0.020 0.000 0.904 62 L HN 0.237 nan 8.230 nan 0.000 0.437 63 S N -1.685 113.983 115.700 -0.052 0.000 2.469 63 S HA -0.219 4.263 4.470 0.021 0.000 0.238 63 S C 1.738 176.318 174.600 -0.034 0.000 0.998 63 S CA 1.188 59.365 58.200 -0.038 0.000 0.957 63 S CB -0.219 62.955 63.200 -0.044 0.000 0.764 63 S HN 0.571 nan 8.310 nan 0.000 0.514 64 Q N 0.182 119.957 119.800 -0.041 0.000 2.391 64 Q HA 0.407 4.759 4.340 0.021 0.000 0.211 64 Q C -0.011 175.975 176.000 -0.023 0.000 0.908 64 Q CA 0.087 55.871 55.803 -0.031 0.000 0.920 64 Q CB 0.466 29.183 28.738 -0.035 0.000 1.056 64 Q HN 0.379 nan 8.270 nan 0.000 0.523 65 V N 4.147 124.047 119.914 -0.024 0.000 2.408 65 V HA 0.183 4.316 4.120 0.021 0.000 0.267 65 V C -2.142 173.945 176.094 -0.012 0.000 1.047 65 V CA -2.006 60.285 62.300 -0.016 0.000 0.937 65 V CB 0.958 32.772 31.823 -0.015 0.000 0.999 65 V HN 0.156 nan 8.190 nan 0.000 0.472 66 P HA 0.139 nan 4.420 nan 0.000 0.263 66 P C -2.508 174.788 177.300 -0.006 0.000 1.195 66 P CA -1.038 62.058 63.100 -0.007 0.000 0.762 66 P CB -0.138 31.560 31.700 -0.004 0.000 0.799 67 P HA 0.125 nan 4.420 nan 0.000 0.267 67 P C -1.863 175.435 177.300 -0.003 0.000 1.205 67 P CA -0.813 62.283 63.100 -0.007 0.000 0.765 67 P CB -0.476 31.218 31.700 -0.009 0.000 0.828 68 P HA 0.014 nan 4.420 nan 0.000 0.296 68 P C 0.823 178.128 177.300 0.009 0.000 1.295 68 P CA -0.200 62.904 63.100 0.007 0.000 0.754 68 P CB 0.383 32.091 31.700 0.012 0.000 1.311 69 V N -4.300 115.622 119.914 0.014 0.000 3.379 69 V HA 0.272 4.405 4.120 0.021 0.000 0.249 69 V C 1.040 177.148 176.094 0.023 0.000 1.184 69 V CA 0.624 62.932 62.300 0.014 0.000 1.106 69 V CB -0.604 31.226 31.823 0.011 0.000 0.826 69 V HN 0.597 nan 8.190 nan 0.000 0.465 70 M N 0.626 120.246 119.600 0.033 0.000 2.284 70 M HA 0.501 4.993 4.480 0.021 0.000 0.281 70 M C -2.067 174.277 176.300 0.072 0.000 1.083 70 M CA -0.573 54.758 55.300 0.051 0.000 0.965 70 M CB 2.398 35.023 32.600 0.042 0.000 1.717 70 M HN -0.005 nan 8.290 nan 0.000 0.479 71 L N 4.189 125.479 121.223 0.112 0.000 2.418 71 L HA 0.276 4.629 4.340 0.021 0.000 0.274 71 L C -0.451 176.534 176.870 0.192 0.000 1.135 71 L CA -0.450 54.473 54.840 0.138 0.000 0.870 71 L CB 0.873 43.035 42.059 0.172 0.000 1.154 71 L HN 0.678 nan 8.230 nan 0.000 0.462 72 L N 7.312 128.631 121.223 0.159 0.000 2.379 72 L HA 0.365 4.717 4.340 0.021 0.000 0.269 72 L C -1.480 175.546 176.870 0.259 0.000 1.084 72 L CA -1.373 53.565 54.840 0.164 0.000 0.802 72 L CB 1.100 43.222 42.059 0.105 0.000 1.175 72 L HN 0.257 nan 8.230 nan 0.000 0.448 73 P HA -0.146 nan 4.420 nan 0.000 0.215 73 P C 0.581 178.046 177.300 0.276 0.000 1.157 73 P CA 1.303 64.523 63.100 0.200 0.000 0.874 73 P CB 0.229 31.967 31.700 0.063 0.000 0.790 74 D N -1.065 119.444 120.400 0.182 0.000 2.221 74 D HA -0.158 4.494 4.640 0.021 0.000 0.204 74 D C 1.522 177.930 176.300 0.180 0.000 0.982 74 D CA 1.016 55.110 54.000 0.157 0.000 0.857 74 D CB -0.826 40.036 40.800 0.103 0.000 0.934 74 D HN 0.134 nan 8.370 nan 0.000 0.475 75 D N -0.593 119.918 120.400 0.185 0.000 2.158 75 D HA -0.169 4.484 4.640 0.021 0.000 0.197 75 D C 1.394 177.737 176.300 0.073 0.000 0.995 75 D CA 0.694 54.751 54.000 0.095 0.000 0.846 75 D CB -0.281 40.532 40.800 0.021 0.000 0.941 75 D HN 0.265 nan 8.370 nan 0.000 0.456 76 F N 0.582 120.582 119.950 0.082 0.000 2.641 76 F HA -0.005 4.535 4.527 0.022 0.000 0.298 76 F C 1.571 177.474 175.800 0.172 0.000 1.146 76 F CA 0.704 58.767 58.000 0.106 0.000 1.464 76 F CB 0.106 39.160 39.000 0.090 0.000 1.101 76 F HN -0.016 nan 8.300 nan 0.000 0.585 77 K N -0.805 119.766 120.400 0.286 0.000 2.564 77 K HA 0.558 4.891 4.320 0.021 0.000 0.205 77 K C 0.267 176.974 176.600 0.177 0.000 1.053 77 K CA -0.012 56.413 56.287 0.230 0.000 1.072 77 K CB 0.401 33.002 32.500 0.168 0.000 0.822 77 K HN 0.022 nan 8.250 nan 0.000 0.497 78 A N 1.706 124.625 122.820 0.165 0.000 2.264 78 A HA 0.691 5.024 4.320 0.021 0.000 0.304 78 A C 0.016 177.679 177.584 0.131 0.000 1.100 78 A CA -0.320 51.788 52.037 0.117 0.000 0.839 78 A CB 0.744 19.790 19.000 0.077 0.000 1.121 78 A HN 0.380 nan 8.150 nan 0.000 0.496 79 S N -0.899 114.847 115.700 0.075 0.000 2.567 79 S HA 0.644 5.127 4.470 0.021 0.000 0.270 79 S C -0.849 173.754 174.600 0.006 0.000 1.152 79 S CA 0.056 58.267 58.200 0.019 0.000 0.835 79 S CB 1.059 64.246 63.200 -0.021 0.000 1.115 79 S HN 2.121 nan 8.310 nan 0.000 0.459 80 S N 1.049 116.742 115.700 -0.011 0.000 2.620 80 S HA 0.515 4.998 4.470 0.021 0.000 0.244 80 S C -0.976 173.679 174.600 0.091 0.000 1.192 80 S CA -0.852 57.380 58.200 0.053 0.000 1.148 80 S CB -0.054 63.197 63.200 0.086 0.000 1.106 80 S HN 0.868 nan 8.310 nan 0.000 0.474 81 K N 3.557 124.000 120.400 0.071 0.000 2.123 81 K HA 0.704 5.037 4.320 0.021 0.000 0.259 81 K C -0.707 175.993 176.600 0.167 0.000 0.960 81 K CA -1.052 55.296 56.287 0.102 0.000 0.872 81 K CB 0.964 33.477 32.500 0.021 0.000 1.079 81 K HN 0.407 nan 8.250 nan 0.000 0.440 82 I N 2.076 122.790 120.570 0.238 0.000 2.447 82 I HA 0.241 4.423 4.170 0.021 0.000 0.287 82 I C -0.745 175.439 176.117 0.111 0.000 1.023 82 I CA -0.748 60.681 61.300 0.214 0.000 1.083 82 I CB 1.359 39.558 38.000 0.331 0.000 1.245 82 I HN 0.705 nan 8.210 nan 0.000 0.434 83 K N 5.738 126.137 120.400 -0.002 0.000 2.334 83 K HA 0.614 4.947 4.320 0.021 0.000 0.265 83 K C -1.445 175.020 176.600 -0.226 0.000 1.039 83 K CA -0.313 55.903 56.287 -0.119 0.000 0.920 83 K CB 1.189 33.632 32.500 -0.095 0.000 1.160 83 K HN 0.414 nan 8.250 nan 0.000 0.451 84 V N 4.988 124.612 119.914 -0.483 0.000 2.435 84 V HA 0.463 4.596 4.120 0.021 0.000 0.290 84 V C -0.781 174.973 176.094 -0.567 0.000 1.030 84 V CA -0.815 61.124 62.300 -0.601 0.000 0.881 84 V CB 1.668 32.887 31.823 -1.008 0.000 0.983 84 V HN 0.829 nan 8.190 nan 0.000 0.445 85 N N 3.758 122.285 118.700 -0.289 0.000 2.572 85 N HA 0.373 5.126 4.740 0.021 0.000 0.287 85 N C -1.519 173.971 175.510 -0.033 0.000 1.136 85 N CA -0.522 52.465 53.050 -0.105 0.000 0.900 85 N CB 1.841 40.304 38.487 -0.039 0.000 1.484 85 N HN 0.576 nan 8.380 nan 0.000 0.526 86 N N 0.442 119.146 118.700 0.008 0.000 2.361 86 N HA 0.204 4.957 4.740 0.021 0.000 0.302 86 N C -0.861 174.717 175.510 0.113 0.000 1.074 86 N CA -0.333 52.739 53.050 0.036 0.000 0.850 86 N CB 1.262 39.757 38.487 0.013 0.000 1.228 86 N HN 0.457 nan 8.380 nan 0.000 0.491 87 H N 1.781 120.868 119.070 0.029 0.000 2.641 87 H HA 0.376 4.945 4.556 0.021 0.000 0.295 87 H C 0.372 175.738 175.328 0.064 0.000 1.070 87 H CA -0.187 55.878 56.048 0.029 0.000 1.257 87 H CB -0.051 29.720 29.762 0.014 0.000 1.393 87 H HN 0.560 nan 8.280 nan 0.000 0.464 88 L N 4.251 125.374 121.223 -0.168 0.000 3.938 88 L HA -0.307 4.046 4.340 0.021 0.000 0.405 88 L C -0.085 176.839 176.870 0.090 0.000 1.202 88 L CA 0.063 54.854 54.840 -0.081 0.000 0.920 88 L CB -1.553 40.485 42.059 -0.035 0.000 2.054 88 L HN 0.493 nan 8.230 nan 0.000 0.815 89 F N 0.190 120.122 119.950 -0.031 0.000 2.213 89 F HA 0.242 4.781 4.527 0.021 0.000 0.272 89 F C 1.531 177.371 175.800 0.066 0.000 1.095 89 F CA 1.525 59.542 58.000 0.029 0.000 1.128 89 F CB 0.108 39.140 39.000 0.053 0.000 1.091 89 F HN 0.175 nan 8.300 nan 0.000 0.530 90 H N -1.101 117.809 119.070 -0.267 0.000 2.754 90 H HA 0.589 5.158 4.556 0.022 0.000 0.352 90 H C 0.329 175.589 175.328 -0.115 0.000 1.213 90 H CA -0.517 55.341 56.048 -0.317 0.000 1.244 90 H CB 1.610 31.170 29.762 -0.337 0.000 1.843 90 H HN 0.092 nan 8.280 nan 0.000 0.587 91 R N 0.155 120.476 120.500 -0.298 0.000 2.636 91 R HA -0.006 4.347 4.340 0.021 0.000 0.259 91 R C 1.020 177.308 176.300 -0.020 0.000 0.970 91 R CA 0.160 56.201 56.100 -0.098 0.000 1.107 91 R CB 0.373 30.591 30.300 -0.137 0.000 1.687 91 R HN 0.496 nan 8.270 nan 0.000 0.527 92 E N 1.857 122.003 120.200 -0.090 0.000 2.118 92 E HA -0.168 4.195 4.350 0.021 0.000 0.195 92 E C 1.427 178.090 176.600 0.106 0.000 0.992 92 E CA 1.740 58.145 56.400 0.008 0.000 0.804 92 E CB 0.125 29.929 29.700 0.173 0.000 0.741 92 E HN 0.312 nan 8.360 nan 0.000 0.458 93 N N -1.415 117.385 118.700 0.167 0.000 2.663 93 N HA 0.029 4.782 4.740 0.021 0.000 0.250 93 N C -0.283 175.223 175.510 -0.007 0.000 1.043 93 N CA -0.069 53.007 53.050 0.044 0.000 0.929 93 N CB 0.264 38.753 38.487 0.003 0.000 1.665 93 N HN 0.090 nan 8.380 nan 0.000 0.484 94 L N 3.116 124.328 121.223 -0.018 0.000 2.295 94 L HA 0.508 4.861 4.340 0.021 0.000 0.285 94 L C -2.101 174.759 176.870 -0.017 0.000 1.035 94 L CA -1.620 53.141 54.840 -0.131 0.000 0.806 94 L CB 1.699 43.565 42.059 -0.322 0.000 1.214 94 L HN 0.111 nan 8.230 nan 0.000 0.426 95 P HA -0.042 nan 4.420 nan 0.000 0.270 95 P C 0.203 177.652 177.300 0.249 0.000 1.216 95 P CA 0.050 63.218 63.100 0.113 0.000 0.788 95 P CB 0.485 32.270 31.700 0.142 0.000 0.883 96 S N -1.619 114.174 115.700 0.155 0.000 2.524 96 S HA 0.061 4.543 4.470 0.021 0.000 0.215 96 S C 0.500 175.183 174.600 0.138 0.000 0.986 96 S CA 0.419 58.679 58.200 0.100 0.000 0.911 96 S CB -0.336 62.831 63.200 -0.056 0.000 0.805 96 S HN 0.456 nan 8.310 nan 0.000 0.501 97 H N 1.068 120.158 119.070 0.034 0.000 2.779 97 H HA 0.432 5.001 4.556 0.021 0.000 0.230 97 H C -0.615 174.697 175.328 -0.027 0.000 1.365 97 H CA -2.027 53.991 56.048 -0.050 0.000 1.086 97 H CB -0.367 29.388 29.762 -0.011 0.000 2.038 97 H HN 0.470 nan 8.280 nan 0.000 0.558 98 F N -0.595 119.353 119.950 -0.002 0.000 2.411 98 F HA 0.760 5.301 4.527 0.022 0.000 0.324 98 F C -0.190 175.573 175.800 -0.061 0.000 1.086 98 F CA -0.897 57.077 58.000 -0.044 0.000 1.028 98 F CB 1.322 40.269 39.000 -0.089 0.000 1.284 98 F HN -0.255 nan 8.300 nan 0.000 0.501 99 K N 0.307 120.821 120.400 0.189 0.000 2.439 99 K HA 0.623 4.956 4.320 0.021 0.000 0.260 99 K C -2.162 174.675 176.600 0.394 0.000 1.032 99 K CA -0.827 55.545 56.287 0.142 0.000 0.882 99 K CB 2.842 35.361 32.500 0.033 0.000 1.420 99 K HN 0.723 nan 8.250 nan 0.000 0.455 100 F N 0.918 120.980 119.950 0.187 0.000 2.615 100 F HA 0.379 4.919 4.527 0.021 0.000 0.312 100 F C -1.592 174.299 175.800 0.151 0.000 1.119 100 F CA -0.551 57.594 58.000 0.243 0.000 0.979 100 F CB 1.955 41.208 39.000 0.423 0.000 1.266 100 F HN 0.309 nan 8.300 nan 0.000 0.444 101 K N 4.549 124.657 120.400 -0.485 0.000 2.545 101 K HA 0.261 4.594 4.320 0.021 0.000 0.252 101 K C -1.430 174.848 176.600 -0.536 0.000 0.948 101 K CA -0.543 55.505 56.287 -0.400 0.000 0.827 101 K CB 1.553 33.781 32.500 -0.453 0.000 1.128 101 K HN 0.744 nan 8.250 nan 0.000 0.429 102 E N 4.078 124.174 120.200 -0.175 0.000 2.115 102 E HA 0.151 4.514 4.350 0.021 0.000 0.282 102 E C -1.263 175.201 176.600 -0.227 0.000 0.987 102 E CA -0.630 55.748 56.400 -0.036 0.000 0.797 102 E CB 0.595 30.512 29.700 0.362 0.000 1.086 102 E HN 0.430 nan 8.360 nan 0.000 0.397 103 Y N 2.582 122.758 120.300 -0.208 0.000 2.316 103 Y HA 0.167 4.729 4.550 0.021 0.000 0.331 103 Y C 0.469 176.334 175.900 -0.060 0.000 1.083 103 Y CA -0.592 57.453 58.100 -0.090 0.000 1.206 103 Y CB 0.954 39.365 38.460 -0.081 0.000 1.195 103 Y HN 0.593 nan 8.280 nan 0.000 0.497 104 C N 4.518 123.937 119.300 0.199 0.000 2.865 104 C HA -0.163 4.310 4.460 0.021 0.000 0.254 104 C C -1.209 173.878 174.990 0.162 0.000 1.239 104 C CA -1.087 58.023 59.018 0.153 0.000 2.512 104 C CB -1.658 26.166 27.740 0.139 0.000 1.556 104 C HN 0.744 nan 8.230 nan 0.000 0.433 105 P HA -0.154 nan 4.420 nan 0.000 0.214 105 P C 1.858 179.183 177.300 0.041 0.000 1.163 105 P CA 1.502 64.641 63.100 0.065 0.000 0.883 105 P CB 0.040 31.767 31.700 0.045 0.000 0.788 106 Q N -0.402 119.387 119.800 -0.018 0.000 2.030 106 Q HA -0.110 4.243 4.340 0.021 0.000 0.204 106 Q C 2.288 178.199 176.000 -0.149 0.000 0.986 106 Q CA 1.286 57.049 55.803 -0.066 0.000 0.843 106 Q CB -1.586 27.109 28.738 -0.071 0.000 0.904 106 Q HN 0.106 nan 8.270 nan 0.000 0.420 107 V N 0.779 120.521 119.914 -0.287 0.000 2.231 107 V HA -0.281 3.852 4.120 0.021 0.000 0.250 107 V C 2.208 178.021 176.094 -0.468 0.000 1.058 107 V CA 2.145 64.102 62.300 -0.572 0.000 1.022 107 V CB -0.832 30.435 31.823 -0.927 0.000 0.640 107 V HN 0.197 nan 8.190 nan 0.000 0.445 108 F N -0.041 119.769 119.950 -0.233 0.000 2.234 108 F HA -0.110 4.429 4.527 0.020 0.000 0.299 108 F C 2.560 178.281 175.800 -0.132 0.000 1.087 108 F CA 1.782 59.698 58.000 -0.140 0.000 1.340 108 F CB -0.483 38.438 39.000 -0.133 0.000 1.031 108 F HN -0.007 nan 8.300 nan 0.000 0.500 109 R N 0.921 121.441 120.500 0.034 0.000 2.096 109 R HA -0.246 4.107 4.340 0.021 0.000 0.240 109 R C 2.232 178.502 176.300 -0.050 0.000 1.139 109 R CA 2.087 58.176 56.100 -0.018 0.000 0.952 109 R CB -0.616 29.671 30.300 -0.021 0.000 0.854 109 R HN 0.372 nan 8.270 nan 0.000 0.436 110 N N 0.225 118.862 118.700 -0.105 0.000 2.207 110 N HA -0.112 4.641 4.740 0.021 0.000 0.182 110 N C 1.824 177.263 175.510 -0.119 0.000 1.020 110 N CA 0.884 53.867 53.050 -0.112 0.000 0.858 110 N CB 0.041 38.437 38.487 -0.150 0.000 0.991 110 N HN 0.275 nan 8.380 nan 0.000 0.427 111 L N 0.619 121.740 121.223 -0.170 0.000 2.353 111 L HA -0.045 4.308 4.340 0.021 0.000 0.220 111 L C 2.662 179.567 176.870 0.059 0.000 1.133 111 L CA 0.520 55.291 54.840 -0.115 0.000 0.798 111 L CB -0.154 41.861 42.059 -0.073 0.000 0.922 111 L HN 0.187 nan 8.230 nan 0.000 0.445 112 R N -0.081 120.455 120.500 0.059 0.000 2.048 112 R HA -0.127 4.226 4.340 0.021 0.000 0.224 112 R C 1.963 178.310 176.300 0.078 0.000 1.163 112 R CA 1.411 57.571 56.100 0.100 0.000 0.956 112 R CB -0.315 29.969 30.300 -0.026 0.000 0.849 112 R HN 0.173 nan 8.270 nan 0.000 0.435 113 D N 0.637 121.046 120.400 0.015 0.000 2.190 113 D HA -0.182 4.470 4.640 0.021 0.000 0.200 113 D C 1.706 177.999 176.300 -0.012 0.000 0.992 113 D CA 1.370 55.374 54.000 0.006 0.000 0.854 113 D CB 0.091 40.883 40.800 -0.014 0.000 0.936 113 D HN 0.032 nan 8.370 nan 0.000 0.462 114 R N -1.194 119.268 120.500 -0.064 0.000 2.193 114 R HA -0.020 4.333 4.340 0.021 0.000 0.213 114 R C 0.978 177.174 176.300 -0.174 0.000 1.055 114 R CA 0.385 56.391 56.100 -0.157 0.000 0.995 114 R CB -0.138 30.009 30.300 -0.256 0.000 0.893 114 R HN 0.262 nan 8.270 nan 0.000 0.459 115 F N 0.233 120.187 119.950 0.008 0.000 2.660 115 F HA 0.262 4.802 4.527 0.020 0.000 0.302 115 F C 1.021 176.835 175.800 0.024 0.000 1.103 115 F CA -0.233 57.779 58.000 0.019 0.000 1.340 115 F CB 0.240 39.265 39.000 0.041 0.000 1.048 115 F HN 0.099 nan 8.300 nan 0.000 0.551 116 G N 2.021 110.917 108.800 0.160 0.000 2.370 116 G HA2 -0.280 3.693 3.960 0.021 0.000 0.295 116 G HA3 -0.280 3.693 3.960 0.021 0.000 0.295 116 G C -0.289 174.680 174.900 0.115 0.000 1.045 116 G CA -0.018 45.147 45.100 0.107 0.000 1.199 116 G HN 0.364 nan 8.290 nan 0.000 0.513 117 I N 0.346 120.986 120.570 0.116 0.000 2.531 117 I HA 0.167 4.350 4.170 0.021 0.000 0.283 117 I C -0.363 175.817 176.117 0.104 0.000 1.083 117 I CA -0.867 60.506 61.300 0.122 0.000 1.071 117 I CB 1.709 39.810 38.000 0.168 0.000 1.210 117 I HN 0.190 nan 8.210 nan 0.000 0.450 118 D N 4.205 124.658 120.400 0.088 0.000 2.417 118 D HA 0.025 4.678 4.640 0.021 0.000 0.250 118 D C 1.035 177.402 176.300 0.113 0.000 1.166 118 D CA 0.301 54.345 54.000 0.074 0.000 0.881 118 D CB 1.055 41.885 40.800 0.050 0.000 1.164 118 D HN 0.386 nan 8.370 nan 0.000 0.467 119 D N 2.180 122.638 120.400 0.098 0.000 2.170 119 D HA -0.228 4.424 4.640 0.021 0.000 0.193 119 D C 1.527 177.920 176.300 0.155 0.000 1.004 119 D CA 1.265 55.351 54.000 0.143 0.000 0.860 119 D CB 0.115 40.960 40.800 0.074 0.000 0.931 119 D HN 0.449 nan 8.370 nan 0.000 0.448 120 Q N 0.319 120.166 119.800 0.078 0.000 1.993 120 Q HA -0.113 4.240 4.340 0.021 0.000 0.202 120 Q C 1.645 177.669 176.000 0.041 0.000 0.984 120 Q CA 1.376 57.202 55.803 0.039 0.000 0.837 120 Q CB -0.443 28.304 28.738 0.014 0.000 0.902 120 Q HN 0.221 nan 8.270 nan 0.000 0.423 121 D N -1.036 119.398 120.400 0.057 0.000 2.137 121 D HA -0.220 4.433 4.640 0.021 0.000 0.189 121 D C 1.690 178.034 176.300 0.074 0.000 0.998 121 D CA 1.543 55.574 54.000 0.052 0.000 0.839 121 D CB -0.645 40.193 40.800 0.063 0.000 0.962 121 D HN 0.327 nan 8.370 nan 0.000 0.446 122 Y N 0.909 121.218 120.300 0.015 0.000 2.139 122 Y HA -0.268 4.295 4.550 0.020 0.000 0.282 122 Y C 2.093 177.994 175.900 0.001 0.000 1.179 122 Y CA 1.455 59.574 58.100 0.031 0.000 1.161 122 Y CB -0.493 38.007 38.460 0.068 0.000 0.970 122 Y HN 0.043 nan 8.280 nan 0.000 0.511 123 L N -0.235 120.970 121.223 -0.030 0.000 1.961 123 L HA -0.110 4.243 4.340 0.021 0.000 0.209 123 L C 2.614 179.371 176.870 -0.188 0.000 1.075 123 L CA 2.063 56.811 54.840 -0.154 0.000 0.749 123 L CB -1.633 40.396 42.059 -0.049 0.000 0.890 123 L HN 0.241 nan 8.230 nan 0.000 0.433 124 V N -1.130 118.718 119.914 -0.111 0.000 2.380 124 V HA -0.295 3.838 4.120 0.021 0.000 0.251 124 V C 2.592 178.617 176.094 -0.115 0.000 1.063 124 V CA 2.411 64.648 62.300 -0.106 0.000 1.055 124 V CB -0.397 31.385 31.823 -0.068 0.000 0.657 124 V HN 0.720 nan 8.190 nan 0.000 0.455 125 S N -1.365 114.268 115.700 -0.110 0.000 2.461 125 S HA 0.038 4.521 4.470 0.021 0.000 0.228 125 S C 1.719 176.257 174.600 -0.104 0.000 1.005 125 S CA 1.339 59.489 58.200 -0.084 0.000 0.942 125 S CB -0.310 62.849 63.200 -0.069 0.000 0.776 125 S HN 0.646 nan 8.310 nan 0.000 0.514 126 L N 0.649 121.748 121.223 -0.206 0.000 2.477 126 L HA 0.133 4.486 4.340 0.021 0.000 0.220 126 L C 1.814 178.558 176.870 -0.210 0.000 1.106 126 L CA 1.375 56.076 54.840 -0.231 0.000 0.851 126 L CB 0.100 41.879 42.059 -0.467 0.000 0.994 126 L HN 0.533 nan 8.230 nan 0.000 0.462 127 T N -6.219 108.208 114.554 -0.212 0.000 3.105 127 T HA 0.061 4.423 4.350 0.021 0.000 0.257 127 T C 1.839 176.440 174.700 -0.165 0.000 0.949 127 T CA -0.428 61.547 62.100 -0.209 0.000 0.959 127 T CB -0.241 68.470 68.868 -0.261 0.000 1.205 127 T HN -0.039 nan 8.240 nan 0.000 0.496 128 R N 1.683 122.087 120.500 -0.159 0.000 2.133 128 R HA 0.021 4.374 4.340 0.021 0.000 0.247 128 R C -0.258 175.921 176.300 -0.202 0.000 1.151 128 R CA 1.437 57.442 56.100 -0.158 0.000 0.971 128 R CB -0.194 30.021 30.300 -0.140 0.000 0.866 128 R HN 0.390 nan 8.270 nan 0.000 0.447 129 N N -0.843 117.718 118.700 -0.233 0.000 2.249 129 N HA 0.262 5.015 4.740 0.021 0.000 0.296 129 N C -2.813 172.597 175.510 -0.167 0.000 1.051 129 N CA -1.584 51.243 53.050 -0.371 0.000 0.815 129 N CB 2.134 40.048 38.487 -0.955 0.000 1.487 129 N HN -0.203 nan 8.380 nan 0.000 0.475 130 P HA 0.050 nan 4.420 nan 0.000 0.262 130 P C -2.499 174.885 177.300 0.140 0.000 1.182 130 P CA -0.457 62.657 63.100 0.024 0.000 0.761 130 P CB -0.066 31.651 31.700 0.028 0.000 0.795 131 P HA 0.112 nan 4.420 nan 0.000 0.278 131 P C -0.743 176.629 177.300 0.119 0.000 1.238 131 P CA -0.269 62.917 63.100 0.144 0.000 0.794 131 P CB 0.867 32.648 31.700 0.135 0.000 0.955 132 S N 0.652 116.407 115.700 0.092 0.000 2.578 132 S HA 0.359 4.842 4.470 0.021 0.000 0.283 132 S C -0.073 174.557 174.600 0.050 0.000 1.195 132 S CA -0.848 57.386 58.200 0.057 0.000 1.050 132 S CB 1.665 64.873 63.200 0.013 0.000 1.012 132 S HN 0.534 nan 8.310 nan 0.000 0.511 133 E N 0.485 120.716 120.200 0.052 0.000 2.318 133 E HA 0.498 4.861 4.350 0.021 0.000 0.265 133 E C -0.510 176.115 176.600 0.042 0.000 1.069 133 E CA -0.263 56.178 56.400 0.068 0.000 0.893 133 E CB 1.556 31.303 29.700 0.079 0.000 1.076 133 E HN 0.646 nan 8.360 nan 0.000 0.414 134 S N 1.050 116.786 115.700 0.059 0.000 2.720 134 S HA 0.309 4.792 4.470 0.021 0.000 0.287 134 S C -0.844 173.836 174.600 0.133 0.000 1.168 134 S CA -0.708 57.498 58.200 0.011 0.000 0.832 134 S CB 1.130 64.235 63.200 -0.158 0.000 1.166 134 S HN 0.529 nan 8.310 nan 0.000 0.493 142 L N 3.018 124.395 121.223 0.256 0.000 3.755 142 L HA -0.226 4.127 4.340 0.021 0.000 0.587 142 L C -0.615 176.313 176.870 0.096 0.000 1.235 142 L CA 0.038 54.960 54.840 0.136 0.000 0.876 142 L CB -1.819 40.313 42.059 0.121 0.000 1.431 142 L HN 0.206 nan 8.230 nan 0.000 0.840 143 I N 1.388 121.975 120.570 0.028 0.000 2.919 143 I HA -0.084 4.099 4.170 0.021 0.000 0.299 143 I C 1.503 177.640 176.117 0.033 0.000 1.221 143 I CA 1.079 62.375 61.300 -0.006 0.000 1.424 143 I CB 0.625 38.587 38.000 -0.064 0.000 1.358 143 I HN 0.686 nan 8.210 nan 0.000 0.551 144 S N 5.842 121.571 115.700 0.049 0.000 2.572 144 S HA -0.175 4.308 4.470 0.021 0.000 0.262 144 S C 0.980 175.627 174.600 0.078 0.000 1.375 144 S CA 0.011 58.254 58.200 0.072 0.000 0.996 144 S CB 0.205 63.434 63.200 0.048 0.000 0.892 144 S HN 0.625 nan 8.310 nan 0.000 0.562 145 Y N 0.218 120.510 120.300 -0.014 0.000 2.439 145 Y HA -0.034 4.525 4.550 0.014 0.000 0.292 145 Y C 2.106 177.995 175.900 -0.018 0.000 1.130 145 Y CA 1.764 59.855 58.100 -0.015 0.000 1.254 145 Y CB -0.047 38.401 38.460 -0.020 0.000 1.000 145 Y HN 0.847 nan 8.280 nan 0.000 0.554 146 D N 0.167 120.627 120.400 0.099 0.000 2.333 146 D HA -0.064 4.589 4.640 0.021 0.000 0.208 146 D C 0.569 176.861 176.300 -0.014 0.000 0.984 146 D CA 0.559 54.573 54.000 0.023 0.000 0.873 146 D CB 0.138 40.921 40.800 -0.028 0.000 0.935 146 D HN 0.399 nan 8.370 nan 0.000 0.521 147 R N -1.168 119.325 120.500 -0.013 0.000 3.951 147 R HA -0.171 4.181 4.340 0.021 0.000 0.352 147 R C 1.198 177.512 176.300 0.023 0.000 1.178 147 R CA 1.151 57.255 56.100 0.006 0.000 0.949 147 R CB -2.942 27.371 30.300 0.022 0.000 1.452 147 R HN 0.313 nan 8.270 nan 0.000 0.540 148 T N -2.296 112.237 114.554 -0.036 0.000 3.021 148 T HA 0.276 4.639 4.350 0.021 0.000 0.245 148 T C 1.060 175.752 174.700 -0.014 0.000 1.028 148 T CA 0.185 62.244 62.100 -0.068 0.000 1.139 148 T CB 0.415 69.182 68.868 -0.169 0.000 0.884 148 T HN 0.130 nan 8.240 nan 0.000 0.457 149 L N 1.492 122.719 121.223 0.006 0.000 2.330 149 L HA 0.720 5.073 4.340 0.021 0.000 0.271 149 L C -1.072 175.832 176.870 0.057 0.000 1.013 149 L CA -1.367 53.502 54.840 0.048 0.000 0.816 149 L CB 2.431 44.531 42.059 0.068 0.000 1.287 149 L HN -0.003 nan 8.230 nan 0.000 0.435 150 V N 2.596 122.566 119.914 0.094 0.000 2.604 150 V HA 0.470 4.603 4.120 0.021 0.000 0.305 150 V C -0.317 175.896 176.094 0.198 0.000 1.043 150 V CA -0.446 61.928 62.300 0.124 0.000 0.888 150 V CB 2.052 33.940 31.823 0.108 0.000 0.995 150 V HN 0.502 nan 8.190 nan 0.000 0.429 151 I N 2.658 123.355 120.570 0.211 0.000 2.502 151 I HA 0.483 4.665 4.170 0.021 0.000 0.276 151 I C -0.059 176.135 176.117 0.128 0.000 1.057 151 I CA -0.438 60.962 61.300 0.167 0.000 1.163 151 I CB 0.833 38.903 38.000 0.118 0.000 1.288 151 I HN 0.486 nan 8.210 nan 0.000 0.479 152 K N 4.207 124.677 120.400 0.117 0.000 2.185 152 K HA 0.262 4.595 4.320 0.021 0.000 0.271 152 K C -0.027 176.525 176.600 -0.081 0.000 1.013 152 K CA -0.366 55.901 56.287 -0.032 0.000 0.943 152 K CB 1.420 33.851 32.500 -0.116 0.000 0.998 152 K HN 0.636 nan 8.250 nan 0.000 0.468 153 E N 1.999 122.123 120.200 -0.127 0.000 2.319 153 E HA 0.342 4.705 4.350 0.021 0.000 0.268 153 E C -1.305 175.241 176.600 -0.090 0.000 1.050 153 E CA -0.859 55.487 56.400 -0.090 0.000 0.878 153 E CB 1.112 30.768 29.700 -0.074 0.000 1.066 153 E HN 0.313 nan 8.360 nan 0.000 0.406 154 V N 0.490 120.379 119.914 -0.042 0.000 2.969 154 V HA 0.442 4.575 4.120 0.021 0.000 0.304 154 V C -0.145 175.906 176.094 -0.072 0.000 1.192 154 V CA -1.130 61.125 62.300 -0.075 0.000 0.962 154 V CB 1.218 32.977 31.823 -0.106 0.000 1.045 154 V HN 0.691 nan 8.190 nan 0.000 0.428 155 S N 1.523 117.147 115.700 -0.126 0.000 2.573 155 S HA 0.182 4.665 4.470 0.021 0.000 0.277 155 S C 1.765 176.088 174.600 -0.461 0.000 1.346 155 S CA 0.524 58.612 58.200 -0.188 0.000 1.034 155 S CB 1.192 64.308 63.200 -0.139 0.000 0.879 155 S HN 1.916 nan 8.310 nan 0.000 0.528 156 S N 2.291 117.547 115.700 -0.740 0.000 2.402 156 S HA -0.146 4.336 4.470 0.021 0.000 0.233 156 S C 1.589 175.875 174.600 -0.525 0.000 1.030 156 S CA 1.599 59.133 58.200 -1.110 0.000 1.003 156 S CB -0.525 62.238 63.200 -0.729 0.000 0.813 156 S HN 0.753 nan 8.310 nan 0.000 0.477 157 E N 1.354 121.363 120.200 -0.319 0.000 2.047 157 E HA -0.081 4.282 4.350 0.021 0.000 0.191 157 E C 1.732 178.215 176.600 -0.194 0.000 0.987 157 E CA 1.301 57.578 56.400 -0.204 0.000 0.799 157 E CB -0.783 28.833 29.700 -0.139 0.000 0.752 157 E HN 0.612 nan 8.360 nan 0.000 0.449 158 D N 0.463 120.740 120.400 -0.205 0.000 2.191 158 D HA -0.202 4.451 4.640 0.021 0.000 0.195 158 D C 1.892 178.072 176.300 -0.199 0.000 1.003 158 D CA 0.893 54.785 54.000 -0.181 0.000 0.867 158 D CB -0.244 40.452 40.800 -0.175 0.000 0.926 158 D HN 0.158 nan 8.370 nan 0.000 0.450 159 I N 0.582 120.995 120.570 -0.262 0.000 2.286 159 I HA -0.131 4.051 4.170 0.021 0.000 0.245 159 I C 2.312 178.380 176.117 -0.083 0.000 1.104 159 I CA 0.765 61.928 61.300 -0.227 0.000 1.397 159 I CB -0.499 37.296 38.000 -0.340 0.000 1.072 159 I HN -0.048 nan 8.210 nan 0.000 0.417 160 A N 0.445 123.193 122.820 -0.120 0.000 1.903 160 A HA -0.300 4.033 4.320 0.021 0.000 0.219 160 A C 2.000 179.576 177.584 -0.014 0.000 1.191 160 A CA 2.401 54.398 52.037 -0.067 0.000 0.638 160 A CB -0.984 17.955 19.000 -0.102 0.000 0.823 160 A HN 0.455 nan 8.150 nan 0.000 0.451 161 D N -0.621 119.747 120.400 -0.053 0.000 2.116 161 D HA -0.180 4.473 4.640 0.021 0.000 0.193 161 D C 1.837 178.112 176.300 -0.042 0.000 0.998 161 D CA 1.385 55.357 54.000 -0.045 0.000 0.836 161 D CB -0.441 40.317 40.800 -0.070 0.000 0.951 161 D HN 0.254 nan 8.370 nan 0.000 0.449 162 M N 0.262 119.805 119.600 -0.094 0.000 2.202 162 M HA -0.138 4.355 4.480 0.021 0.000 0.262 162 M C 1.806 178.041 176.300 -0.108 0.000 1.063 162 M CA 1.422 56.612 55.300 -0.182 0.000 1.097 162 M CB -1.166 31.259 32.600 -0.292 0.000 1.382 162 M HN 0.156 nan 8.290 nan 0.000 0.413 163 H N -0.895 118.148 119.070 -0.046 0.000 2.495 163 H HA 0.004 4.573 4.556 0.022 0.000 0.287 163 H C 2.053 177.430 175.328 0.082 0.000 1.033 163 H CA 1.624 57.698 56.048 0.043 0.000 1.307 163 H CB 0.145 29.923 29.762 0.025 0.000 1.401 163 H HN 0.383 nan 8.280 nan 0.000 0.555 164 S N 0.008 115.789 115.700 0.137 0.000 2.336 164 S HA -0.166 4.316 4.470 0.021 0.000 0.216 164 S C 2.010 176.674 174.600 0.105 0.000 1.032 164 S CA 0.733 58.989 58.200 0.093 0.000 0.973 164 S CB -0.407 62.821 63.200 0.047 0.000 0.888 164 S HN 0.498 nan 8.310 nan 0.000 0.455 165 N N 1.453 120.198 118.700 0.074 0.000 2.242 165 N HA -0.165 4.588 4.740 0.021 0.000 0.191 165 N C 1.656 177.314 175.510 0.247 0.000 1.005 165 N CA 1.059 54.180 53.050 0.119 0.000 0.877 165 N CB -0.380 38.103 38.487 -0.006 0.000 0.983 165 N HN 0.297 nan 8.380 nan 0.000 0.439 166 L N 0.658 122.007 121.223 0.211 0.000 2.027 166 L HA -0.105 4.248 4.340 0.021 0.000 0.206 166 L C 2.656 179.869 176.870 0.571 0.000 1.074 166 L CA 1.441 56.501 54.840 0.367 0.000 0.745 166 L CB -0.979 41.233 42.059 0.254 0.000 0.898 166 L HN 0.073 nan 8.230 nan 0.000 0.433 167 S N -0.249 115.617 115.700 0.276 0.000 2.378 167 S HA -0.245 4.237 4.470 0.021 0.000 0.221 167 S C 1.897 176.504 174.600 0.010 0.000 1.037 167 S CA 2.002 60.061 58.200 -0.236 0.000 1.069 167 S CB -0.429 62.590 63.200 -0.301 0.000 1.006 167 S HN 0.606 nan 8.310 nan 0.000 0.423 168 N N -0.144 118.625 118.700 0.116 0.000 2.142 168 N HA -0.120 4.633 4.740 0.021 0.000 0.186 168 N C 1.674 177.360 175.510 0.293 0.000 1.023 168 N CA 1.498 54.660 53.050 0.186 0.000 0.852 168 N CB -0.814 37.815 38.487 0.236 0.000 0.998 168 N HN 0.635 nan 8.380 nan 0.000 0.424 169 Y N 1.719 122.208 120.300 0.316 0.000 2.193 169 Y HA -0.270 4.293 4.550 0.020 0.000 0.285 169 Y C 2.644 178.672 175.900 0.213 0.000 1.166 169 Y CA 1.932 60.223 58.100 0.318 0.000 1.181 169 Y CB -0.544 38.183 38.460 0.445 0.000 0.976 169 Y HN 0.283 nan 8.280 nan 0.000 0.520 170 H N -0.663 118.495 119.070 0.147 0.000 2.307 170 H HA -0.136 4.432 4.556 0.021 0.000 0.303 170 H C 1.950 177.231 175.328 -0.078 0.000 1.073 170 H CA 1.506 57.560 56.048 0.010 0.000 1.338 170 H CB 0.089 30.001 29.762 0.249 0.000 1.389 170 H HN 0.408 nan 8.280 nan 0.000 0.503 171 Q N 0.000 119.669 119.800 -0.220 0.000 2.112 171 Q HA -0.226 4.127 4.340 0.021 0.000 0.206 171 Q C 2.170 178.027 176.000 -0.239 0.000 0.987 171 Q CA 2.094 57.719 55.803 -0.296 0.000 0.858 171 Q CB -0.527 28.123 28.738 -0.147 0.000 0.905 171 Q HN 0.574 nan 8.270 nan 0.000 0.420 172 Y N 0.731 120.823 120.300 -0.348 0.000 2.040 172 Y HA -0.340 4.223 4.550 0.022 0.000 0.275 172 Y C 1.855 177.475 175.900 -0.466 0.000 1.171 172 Y CA 1.280 59.101 58.100 -0.465 0.000 1.123 172 Y CB -0.075 37.874 38.460 -0.853 0.000 0.963 172 Y HN 0.089 nan 8.280 nan 0.000 0.493 173 I N 0.051 120.263 120.570 -0.598 0.000 2.315 173 I HA -0.288 3.894 4.170 0.021 0.000 0.251 173 I C 2.320 178.163 176.117 -0.457 0.000 1.125 173 I CA 1.328 62.253 61.300 -0.624 0.000 1.392 173 I CB -1.582 36.058 38.000 -0.600 0.000 1.065 173 I HN 0.259 nan 8.210 nan 0.000 0.424 174 V N 0.651 120.328 119.914 -0.394 0.000 2.295 174 V HA -0.285 3.848 4.120 0.021 0.000 0.246 174 V C 2.557 178.491 176.094 -0.266 0.000 1.049 174 V CA 2.062 64.196 62.300 -0.277 0.000 1.024 174 V CB -1.071 30.573 31.823 -0.298 0.000 0.648 174 V HN 0.295 nan 8.190 nan 0.000 0.447 175 K N 0.896 121.092 120.400 -0.340 0.000 1.991 175 K HA -0.227 4.106 4.320 0.021 0.000 0.212 175 K C 2.116 178.431 176.600 -0.475 0.000 1.049 175 K CA 2.211 58.283 56.287 -0.358 0.000 0.932 175 K CB -0.707 31.623 32.500 -0.284 0.000 0.717 175 K HN 0.717 nan 8.250 nan 0.000 0.441 176 C N 0.442 119.426 119.300 -0.527 0.000 2.546 176 C HA 0.193 4.666 4.460 0.021 0.000 0.275 176 C C -0.240 174.580 174.990 -0.283 0.000 1.393 176 C CA -0.273 58.468 59.018 -0.462 0.000 1.703 176 C CB -1.680 25.686 27.740 -0.624 0.000 1.710 176 C HN 0.623 nan 8.230 nan 0.000 0.581 177 H N 0.376 119.281 119.070 -0.275 0.000 2.756 177 H HA -0.111 4.458 4.556 0.022 0.000 0.315 177 H C 1.378 176.567 175.328 -0.232 0.000 1.210 177 H CA 1.248 57.167 56.048 -0.215 0.000 1.150 177 H CB -1.831 27.848 29.762 -0.138 0.000 1.463 177 H HN 1.172 nan 8.280 nan 0.000 0.427 178 G N 1.256 109.912 108.800 -0.240 0.000 2.412 178 G HA2 -0.325 3.648 3.960 0.021 0.000 0.297 178 G HA3 -0.325 3.648 3.960 0.021 0.000 0.297 178 G C 0.084 174.955 174.900 -0.049 0.000 0.965 178 G CA 0.698 45.568 45.100 -0.385 0.000 1.134 178 G HN 0.651 nan 8.290 nan 0.000 0.511 179 N N -0.029 118.669 118.700 -0.004 0.000 2.710 179 N HA 0.269 5.022 4.740 0.021 0.000 0.244 179 N C 0.266 175.813 175.510 0.063 0.000 1.321 179 N CA 0.378 53.493 53.050 0.109 0.000 0.758 179 N CB 1.389 39.929 38.487 0.087 0.000 1.284 179 N HN 0.615 nan 8.380 nan 0.000 0.530 180 T N -2.332 112.289 114.554 0.112 0.000 2.844 180 T HA 0.552 4.914 4.350 0.021 0.000 0.274 180 T C 0.886 175.683 174.700 0.162 0.000 0.991 180 T CA -0.532 61.635 62.100 0.113 0.000 0.983 180 T CB 0.929 69.881 68.868 0.140 0.000 1.310 180 T HN 0.130 nan 8.240 nan 0.000 0.596 181 L N 0.505 121.839 121.223 0.185 0.000 2.728 181 L HA 0.394 4.746 4.340 0.021 0.000 0.235 181 L C 0.057 177.049 176.870 0.204 0.000 1.197 181 L CA -0.206 54.766 54.840 0.219 0.000 0.992 181 L CB -0.463 41.760 42.059 0.274 0.000 1.263 181 L HN 0.390 nan 8.230 nan 0.000 0.484 182 L N -0.223 121.113 121.223 0.189 0.000 2.416 182 L HA 0.416 4.768 4.340 0.021 0.000 0.262 182 L C -1.969 174.915 176.870 0.024 0.000 1.093 182 L CA -2.089 52.849 54.840 0.163 0.000 0.801 182 L CB 0.377 42.612 42.059 0.294 0.000 1.191 182 L HN -0.133 nan 8.230 nan 0.000 0.459 183 P HA 0.041 nan 4.420 nan 0.000 0.269 183 P C -1.323 175.677 177.300 -0.499 0.000 1.209 183 P CA -0.148 62.794 63.100 -0.263 0.000 0.776 183 P CB 0.318 31.870 31.700 -0.246 0.000 0.876 184 Q N 1.570 121.059 119.800 -0.519 0.000 2.569 184 Q HA 0.259 4.611 4.340 0.021 0.000 0.226 184 Q C -0.750 175.129 176.000 -0.200 0.000 1.136 184 Q CA -0.474 54.852 55.803 -0.795 0.000 0.947 184 Q CB -0.092 27.780 28.738 -1.444 0.000 1.218 184 Q HN 0.362 nan 8.270 nan 0.000 0.547 185 F N 2.549 122.646 119.950 0.245 0.000 2.506 185 F HA -0.028 4.512 4.527 0.022 0.000 0.353 185 F C 0.964 177.035 175.800 0.451 0.000 1.194 185 F CA 0.064 58.246 58.000 0.304 0.000 1.048 185 F CB -0.239 38.924 39.000 0.271 0.000 1.160 185 F HN 0.477 nan 8.300 nan 0.000 0.598 186 L N 2.076 123.594 121.223 0.491 0.000 2.477 186 L HA 0.339 4.692 4.340 0.021 0.000 0.220 186 L C 1.238 178.288 176.870 0.299 0.000 1.106 186 L CA 0.261 55.322 54.840 0.368 0.000 0.851 186 L CB -0.220 41.997 42.059 0.263 0.000 0.994 186 L HN 0.717 nan 8.230 nan 0.000 0.462 187 G N 0.118 109.080 108.800 0.270 0.000 2.547 187 G HA2 0.507 4.480 3.960 0.021 0.000 0.291 187 G HA3 0.507 4.480 3.960 0.021 0.000 0.291 187 G C -1.728 172.811 174.900 -0.602 0.000 1.471 187 G CA -0.540 44.394 45.100 -0.276 0.000 0.798 187 G HN -0.129 nan 8.290 nan 0.000 0.504 188 M N 0.775 119.600 119.600 -1.291 0.000 2.238 188 M HA 0.771 5.264 4.480 0.021 0.000 0.278 188 M C -2.232 173.632 176.300 -0.728 0.000 1.040 188 M CA -0.738 54.092 55.300 -0.783 0.000 0.969 188 M CB 1.703 33.814 32.600 -0.816 0.000 1.694 188 M HN 0.599 nan 8.290 nan 0.000 0.472 189 Y N 1.301 121.649 120.300 0.080 0.000 2.644 189 Y HA 0.690 5.252 4.550 0.021 0.000 0.338 189 Y C -0.758 175.180 175.900 0.063 0.000 1.119 189 Y CA -1.066 57.065 58.100 0.051 0.000 1.060 189 Y CB 1.713 40.162 38.460 -0.018 0.000 1.294 189 Y HN 0.672 nan 8.280 nan 0.000 0.472 190 R N 1.695 122.207 120.500 0.021 0.000 2.521 190 R HA 0.515 4.868 4.340 0.021 0.000 0.295 190 R C -2.034 174.124 176.300 -0.236 0.000 1.183 190 R CA -0.511 55.514 56.100 -0.124 0.000 0.957 190 R CB 1.527 31.759 30.300 -0.115 0.000 1.171 190 R HN 0.655 nan 8.270 nan 0.000 0.494 191 V N 3.695 123.532 119.914 -0.129 0.000 2.353 191 V HA 0.389 4.522 4.120 0.021 0.000 0.264 191 V C -0.457 175.635 176.094 -0.003 0.000 1.049 191 V CA -0.127 62.184 62.300 0.019 0.000 0.896 191 V CB 1.304 33.255 31.823 0.213 0.000 1.025 191 V HN 0.691 nan 8.190 nan 0.000 0.475 192 S N 5.883 121.587 115.700 0.006 0.000 2.409 192 S HA 0.562 5.044 4.470 0.021 0.000 0.308 192 S C -0.349 174.292 174.600 0.069 0.000 1.080 192 S CA -0.517 57.681 58.200 -0.003 0.000 1.081 192 S CB 1.045 64.225 63.200 -0.033 0.000 1.009 192 S HN 0.750 nan 8.310 nan 0.000 0.502 193 V N 3.406 123.360 119.914 0.068 0.000 2.417 193 V HA 0.378 4.511 4.120 0.021 0.000 0.291 193 V C 0.060 176.198 176.094 0.073 0.000 1.024 193 V CA -0.204 62.156 62.300 0.100 0.000 0.861 193 V CB 1.376 33.255 31.823 0.093 0.000 0.985 193 V HN 1.032 nan 8.190 nan 0.000 0.436 194 D N 5.069 125.523 120.400 0.090 0.000 2.716 194 D HA -0.221 4.431 4.640 0.021 0.000 0.239 194 D C 0.750 177.080 176.300 0.050 0.000 1.125 194 D CA 1.337 55.383 54.000 0.076 0.000 0.681 194 D CB -1.254 39.583 40.800 0.062 0.000 1.070 194 D HN 1.276 nan 8.370 nan 0.000 0.432 195 N N -0.928 117.793 118.700 0.036 0.000 2.753 195 N HA -0.288 4.465 4.740 0.021 0.000 0.251 195 N C -0.930 174.589 175.510 0.015 0.000 1.097 195 N CA 1.845 54.904 53.050 0.016 0.000 0.786 195 N CB -1.000 37.499 38.487 0.019 0.000 1.137 195 N HN 0.584 nan 8.380 nan 0.000 0.566 196 E N 0.427 120.638 120.200 0.017 0.000 2.267 196 E HA 0.167 4.529 4.350 0.021 0.000 0.248 196 E C -1.189 175.405 176.600 -0.010 0.000 0.899 196 E CA -0.727 55.681 56.400 0.012 0.000 0.764 196 E CB 0.549 30.261 29.700 0.020 0.000 1.227 196 E HN 0.347 nan 8.360 nan 0.000 0.421 197 D N 1.434 121.815 120.400 -0.031 0.000 2.424 197 D HA 0.131 4.784 4.640 0.021 0.000 0.244 197 D C -0.684 175.528 176.300 -0.147 0.000 1.134 197 D CA 0.669 54.593 54.000 -0.127 0.000 0.881 197 D CB 0.881 41.590 40.800 -0.152 0.000 1.191 197 D HN 0.033 nan 8.370 nan 0.000 0.445 198 S N 1.043 116.595 115.700 -0.247 0.000 2.619 198 S HA 0.308 4.791 4.470 0.021 0.000 0.280 198 S C -1.268 173.187 174.600 -0.242 0.000 1.150 198 S CA -0.760 57.349 58.200 -0.151 0.000 0.978 198 S CB 0.500 63.668 63.200 -0.053 0.000 1.041 198 S HN 0.261 nan 8.310 nan 0.000 0.485 199 Y N 2.866 123.153 120.300 -0.021 0.000 2.404 199 Y HA 0.500 5.062 4.550 0.021 0.000 0.344 199 Y C 0.409 176.266 175.900 -0.072 0.000 0.970 199 Y CA -0.643 57.440 58.100 -0.028 0.000 1.180 199 Y CB 0.589 39.016 38.460 -0.054 0.000 1.138 199 Y HN 0.356 nan 8.280 nan 0.000 0.510 200 M N 5.149 124.766 119.600 0.027 0.000 2.436 200 M HA 0.482 4.975 4.480 0.021 0.000 0.331 200 M C -1.132 175.183 176.300 0.025 0.000 1.135 200 M CA -1.005 54.249 55.300 -0.076 0.000 0.987 200 M CB 1.940 34.314 32.600 -0.377 0.000 1.687 200 M HN 0.673 nan 8.290 nan 0.000 0.445 201 L N 3.223 124.456 121.223 0.017 0.000 2.441 201 L HA 0.668 5.020 4.340 0.021 0.000 0.270 201 L C -1.493 175.474 176.870 0.162 0.000 0.973 201 L CA -0.545 54.337 54.840 0.070 0.000 0.842 201 L CB 1.654 43.705 42.059 -0.013 0.000 1.239 201 L HN 0.444 nan 8.230 nan 0.000 0.406 202 V N 5.782 125.868 119.914 0.287 0.000 2.439 202 V HA 0.629 4.762 4.120 0.021 0.000 0.282 202 V C 0.448 176.746 176.094 0.340 0.000 1.039 202 V CA -0.368 62.144 62.300 0.354 0.000 0.913 202 V CB 1.064 33.214 31.823 0.546 0.000 0.983 202 V HN 0.950 nan 8.190 nan 0.000 0.460 203 M N 2.329 122.090 119.600 0.269 0.000 2.631 203 M HA 0.697 5.190 4.480 0.021 0.000 0.288 203 M C -0.618 175.749 176.300 0.113 0.000 1.260 203 M CA -1.080 54.337 55.300 0.195 0.000 0.842 203 M CB 2.164 34.870 32.600 0.177 0.000 1.743 203 M HN 0.377 nan 8.290 nan 0.000 0.461 204 R N 1.676 122.184 120.500 0.013 0.000 2.489 204 R HA 0.140 4.493 4.340 0.021 0.000 0.287 204 R C -0.290 175.985 176.300 -0.042 0.000 1.053 204 R CA 0.010 56.096 56.100 -0.024 0.000 1.036 204 R CB 0.309 30.543 30.300 -0.111 0.000 0.966 204 R HN 0.692 nan 8.270 nan 0.000 0.432 205 N N 4.307 122.985 118.700 -0.036 0.000 2.429 205 N HA -0.075 4.678 4.740 0.021 0.000 0.271 205 N C 0.715 176.157 175.510 -0.114 0.000 1.272 205 N CA 0.540 53.537 53.050 -0.089 0.000 0.921 205 N CB 0.499 38.951 38.487 -0.058 0.000 1.128 205 N HN 0.666 nan 8.380 nan 0.000 0.481 206 M N 2.261 121.741 119.600 -0.200 0.000 2.435 206 M HA -0.111 4.382 4.480 0.021 0.000 0.262 206 M C -0.005 176.281 176.300 -0.024 0.000 1.065 206 M CA 0.926 56.144 55.300 -0.137 0.000 1.076 206 M CB -0.056 32.440 32.600 -0.174 0.000 1.403 206 M HN 0.329 nan 8.290 nan 0.000 0.454 207 F N -0.939 118.934 119.950 -0.129 0.000 2.348 207 F HA 0.346 4.884 4.527 0.019 0.000 0.308 207 F C 0.850 176.396 175.800 -0.423 0.000 1.175 207 F CA -1.959 55.836 58.000 -0.343 0.000 1.080 207 F CB 0.275 39.145 39.000 -0.218 0.000 1.341 207 F HN -0.311 nan 8.300 nan 0.000 0.518 208 S N -1.377 114.040 115.700 -0.471 0.000 2.509 208 S HA 0.264 4.747 4.470 0.021 0.000 0.297 208 S C 0.560 175.026 174.600 -0.224 0.000 1.118 208 S CA -0.547 57.434 58.200 -0.365 0.000 1.074 208 S CB 0.220 63.075 63.200 -0.575 0.000 1.038 208 S HN 0.661 nan 8.310 nan 0.000 0.498 209 H N 2.662 121.644 119.070 -0.147 0.000 2.561 209 H HA 0.235 4.797 4.556 0.009 0.000 0.278 209 H C 1.749 177.010 175.328 -0.111 0.000 1.014 209 H CA 0.861 56.845 56.048 -0.107 0.000 1.211 209 H CB 0.155 29.875 29.762 -0.070 0.000 1.365 209 H HN 0.473 nan 8.280 nan 0.000 0.594 210 R N 0.790 121.008 120.500 -0.468 0.000 2.055 210 R HA 0.296 4.649 4.340 0.021 0.000 0.190 210 R C -0.044 176.078 176.300 -0.296 0.000 1.443 210 R CA -0.154 55.741 56.100 -0.342 0.000 1.188 210 R CB 0.137 30.207 30.300 -0.382 0.000 1.068 210 R HN 0.202 nan 8.270 nan 0.000 0.475 211 L N 4.926 125.933 121.223 -0.360 0.000 2.638 211 L HA 0.214 4.567 4.340 0.021 0.000 0.273 211 L C -1.996 174.627 176.870 -0.411 0.000 1.147 211 L CA -1.545 52.976 54.840 -0.532 0.000 0.941 211 L CB 0.141 41.995 42.059 -0.342 0.000 1.251 211 L HN 0.243 nan 8.230 nan 0.000 0.479 212 P HA 0.098 nan 4.420 nan 0.000 0.285 212 P C -0.199 177.002 177.300 -0.164 0.000 1.259 212 P CA -0.294 62.671 63.100 -0.224 0.000 0.794 212 P CB 1.923 33.505 31.700 -0.196 0.000 0.940 213 V N 4.304 124.086 119.914 -0.220 0.000 2.740 213 V HA -0.040 4.093 4.120 0.021 0.000 0.303 213 V C 0.914 176.816 176.094 -0.321 0.000 1.054 213 V CA 0.732 62.876 62.300 -0.261 0.000 1.106 213 V CB -0.105 31.414 31.823 -0.507 0.000 0.957 213 V HN 0.595 nan 8.190 nan 0.000 0.486 214 H N 4.597 123.581 119.070 -0.143 0.000 2.885 214 H HA 0.460 5.028 4.556 0.020 0.000 0.260 214 H C 0.315 175.553 175.328 -0.151 0.000 0.985 214 H CA -0.054 55.921 56.048 -0.122 0.000 1.210 214 H CB 0.503 30.196 29.762 -0.115 0.000 1.466 214 H HN 0.500 nan 8.280 nan 0.000 0.493 215 R N 0.909 121.344 120.500 -0.107 0.000 2.548 215 R HA 0.280 4.633 4.340 0.021 0.000 0.280 215 R C -1.354 174.805 176.300 -0.236 0.000 1.061 215 R CA -0.777 55.208 56.100 -0.191 0.000 0.915 215 R CB 2.269 32.435 30.300 -0.224 0.000 1.210 215 R HN 0.065 nan 8.270 nan 0.000 0.442 216 K N 2.823 123.091 120.400 -0.220 0.000 2.443 216 K HA 0.377 4.710 4.320 0.021 0.000 0.252 216 K C -1.513 175.049 176.600 -0.063 0.000 0.933 216 K CA -0.652 55.594 56.287 -0.068 0.000 0.792 216 K CB 1.737 34.304 32.500 0.112 0.000 1.185 216 K HN 0.502 nan 8.250 nan 0.000 0.425 217 Y N 0.869 121.278 120.300 0.182 0.000 2.446 217 Y HA 0.204 4.767 4.550 0.022 0.000 0.338 217 Y C -0.287 175.730 175.900 0.195 0.000 1.055 217 Y CA -0.964 57.241 58.100 0.174 0.000 1.101 217 Y CB 2.137 40.700 38.460 0.171 0.000 1.221 217 Y HN 0.701 nan 8.280 nan 0.000 0.460 218 D N 3.753 124.376 120.400 0.371 0.000 2.485 218 D HA 0.249 4.901 4.640 0.021 0.000 0.256 218 D C -1.245 175.186 176.300 0.218 0.000 1.141 218 D CA -0.127 54.028 54.000 0.259 0.000 0.942 218 D CB 0.047 40.962 40.800 0.192 0.000 1.003 218 D HN 0.391 nan 8.370 nan 0.000 0.507 219 L N 3.101 124.484 121.223 0.267 0.000 2.260 219 L HA 0.378 4.731 4.340 0.021 0.000 0.289 219 L C 1.256 178.248 176.870 0.203 0.000 1.057 219 L CA -0.406 54.587 54.840 0.255 0.000 0.811 219 L CB 1.587 43.890 42.059 0.407 0.000 1.184 219 L HN 0.142 nan 8.230 nan 0.000 0.429 220 K N 2.206 122.593 120.400 -0.022 0.000 2.344 220 K HA 0.593 4.926 4.320 0.021 0.000 0.229 220 K C 0.485 176.976 176.600 -0.182 0.000 1.112 220 K CA 0.479 56.749 56.287 -0.028 0.000 0.850 220 K CB 0.860 33.307 32.500 -0.089 0.000 1.311 220 K HN 0.777 nan 8.250 nan 0.000 0.448 240 L N 2.697 124.021 121.223 0.170 0.000 2.720 240 L HA 0.033 4.385 4.340 0.021 0.000 0.289 240 L C 1.094 178.144 176.870 0.301 0.000 1.232 240 L CA 0.763 55.754 54.840 0.252 0.000 0.915 240 L CB -0.027 42.263 42.059 0.385 0.000 1.184 240 L HN 0.183 nan 8.230 nan 0.000 0.491 241 R N 2.372 122.990 120.500 0.197 0.000 2.523 241 R HA 0.080 4.433 4.340 0.021 0.000 0.223 241 R C 1.325 177.700 176.300 0.126 0.000 1.280 241 R CA -0.449 55.745 56.100 0.158 0.000 1.047 241 R CB 0.324 30.677 30.300 0.088 0.000 1.650 241 R HN 0.744 nan 8.270 nan 0.000 0.545 242 D N 0.487 120.933 120.400 0.077 0.000 2.348 242 D HA -0.134 4.518 4.640 0.021 0.000 0.216 242 D C 1.293 177.667 176.300 0.122 0.000 0.970 242 D CA 1.179 55.236 54.000 0.094 0.000 0.889 242 D CB 0.208 40.943 40.800 -0.109 0.000 0.912 242 D HN 0.357 nan 8.370 nan 0.000 0.524 243 M N 0.549 120.190 119.600 0.068 0.000 2.288 243 M HA 0.084 4.577 4.480 0.021 0.000 0.266 243 M C 0.497 176.833 176.300 0.060 0.000 1.072 243 M CA 0.658 55.998 55.300 0.066 0.000 1.132 243 M CB -0.048 32.578 32.600 0.043 0.000 1.386 243 M HN -0.194 nan 8.290 nan 0.000 0.432 248 K N 0.769 121.199 120.400 0.049 0.000 2.551 248 K HA 0.127 4.460 4.320 0.021 0.000 0.192 248 K C -0.301 176.335 176.600 0.061 0.000 1.027 248 K CA 0.084 56.416 56.287 0.076 0.000 1.059 248 K CB -0.302 32.285 32.500 0.144 0.000 0.831 248 K HN 0.166 nan 8.250 nan 0.000 0.508 249 N N 2.714 121.427 118.700 0.022 0.000 2.643 249 N HA -0.144 4.609 4.740 0.021 0.000 0.267 249 N C -0.900 174.620 175.510 0.016 0.000 1.158 249 N CA 0.436 53.489 53.050 0.004 0.000 0.684 249 N CB -0.816 37.678 38.487 0.012 0.000 0.879 249 N HN 0.329 nan 8.380 nan 0.000 0.553 250 Q N 1.039 120.831 119.800 -0.013 0.000 2.624 250 Q HA 0.056 4.409 4.340 0.021 0.000 0.256 250 Q C 0.134 176.120 176.000 -0.023 0.000 1.119 250 Q CA 0.209 56.020 55.803 0.012 0.000 0.995 250 Q CB 0.636 29.334 28.738 -0.066 0.000 1.318 250 Q HN 0.220 nan 8.270 nan 0.000 0.534 251 K N 1.538 121.906 120.400 -0.054 0.000 2.404 251 K HA 0.247 4.580 4.320 0.021 0.000 0.257 251 K C -0.908 175.572 176.600 -0.201 0.000 1.026 251 K CA -0.323 55.902 56.287 -0.104 0.000 0.951 251 K CB 1.086 33.526 32.500 -0.100 0.000 1.203 251 K HN 0.440 nan 8.250 nan 0.000 0.446 252 V N 0.525 120.343 119.914 -0.160 0.000 2.192 252 V HA 0.453 4.586 4.120 0.021 0.000 0.264 252 V C -1.112 174.834 176.094 -0.247 0.000 1.155 252 V CA -0.750 61.418 62.300 -0.220 0.000 1.005 252 V CB -0.842 30.835 31.823 -0.244 0.000 1.201 252 V HN 0.552 nan 8.190 nan 0.000 0.468 253 Y N 3.557 123.771 120.300 -0.142 0.000 2.376 253 Y HA 0.796 5.359 4.550 0.021 0.000 0.321 253 Y C -0.662 175.185 175.900 -0.088 0.000 1.189 253 Y CA -1.115 56.930 58.100 -0.092 0.000 1.069 253 Y CB 2.170 40.588 38.460 -0.070 0.000 1.292 253 Y HN 0.714 nan 8.280 nan 0.000 0.430 260 K N 1.371 121.823 120.400 0.087 0.000 2.218 260 K HA -0.152 4.181 4.320 0.021 0.000 0.205 260 K C 1.490 178.127 176.600 0.062 0.000 1.046 260 K CA 1.788 58.110 56.287 0.058 0.000 0.933 260 K CB -0.044 32.480 32.500 0.039 0.000 0.728 260 K HN 0.125 nan 8.250 nan 0.000 0.454 261 I N 0.919 121.546 120.570 0.094 0.000 2.072 261 I HA -0.243 3.940 4.170 0.021 0.000 0.235 261 I C 2.229 178.417 176.117 0.119 0.000 1.058 261 I CA 1.309 62.669 61.300 0.099 0.000 1.320 261 I CB -0.823 37.247 38.000 0.117 0.000 1.047 261 I HN 0.191 nan 8.210 nan 0.000 0.397 262 F N 0.914 120.895 119.950 0.051 0.000 2.192 262 F HA -0.236 4.304 4.527 0.021 0.000 0.301 262 F C 2.039 177.874 175.800 0.058 0.000 1.079 262 F CA 1.624 59.663 58.000 0.065 0.000 1.303 262 F CB -0.497 38.544 39.000 0.067 0.000 1.024 262 F HN -0.012 nan 8.300 nan 0.000 0.494 263 L N 0.254 121.359 121.223 -0.196 0.000 2.217 263 L HA -0.136 4.217 4.340 0.021 0.000 0.211 263 L C 2.408 179.164 176.870 -0.191 0.000 1.107 263 L CA 1.377 56.042 54.840 -0.291 0.000 0.783 263 L CB -0.795 41.220 42.059 -0.074 0.000 0.919 263 L HN 0.140 nan 8.230 nan 0.000 0.442 264 E N 0.209 120.354 120.200 -0.092 0.000 2.070 264 E HA -0.267 4.096 4.350 0.021 0.000 0.197 264 E C 2.130 178.692 176.600 -0.062 0.000 1.004 264 E CA 1.591 57.961 56.400 -0.051 0.000 0.805 264 E CB 0.096 29.789 29.700 -0.011 0.000 0.744 264 E HN 0.430 nan 8.360 nan 0.000 0.451 265 K N 0.264 120.611 120.400 -0.088 0.000 2.007 265 K HA -0.078 4.254 4.320 0.021 0.000 0.206 265 K C 2.282 178.850 176.600 -0.053 0.000 1.047 265 K CA 0.812 57.070 56.287 -0.048 0.000 0.937 265 K CB -0.242 32.258 32.500 -0.000 0.000 0.718 265 K HN 0.093 nan 8.250 nan 0.000 0.438 266 L N 1.844 122.935 121.223 -0.221 0.000 2.127 266 L HA -0.209 4.144 4.340 0.021 0.000 0.211 266 L C 2.551 179.413 176.870 -0.013 0.000 1.089 266 L CA 1.391 56.151 54.840 -0.134 0.000 0.757 266 L CB -0.091 41.728 42.059 -0.400 0.000 0.899 266 L HN 0.143 nan 8.230 nan 0.000 0.434 267 K N 0.122 120.486 120.400 -0.060 0.000 2.057 267 K HA -0.224 4.108 4.320 0.021 0.000 0.206 267 K C 2.243 178.876 176.600 0.055 0.000 1.050 267 K CA 1.717 58.002 56.287 -0.002 0.000 0.935 267 K CB 0.047 32.531 32.500 -0.027 0.000 0.715 267 K HN 0.432 nan 8.250 nan 0.000 0.439 268 R N -0.139 120.407 120.500 0.076 0.000 2.090 268 R HA 0.038 4.391 4.340 0.021 0.000 0.219 268 R C 1.618 178.062 176.300 0.240 0.000 1.100 268 R CA 1.135 57.320 56.100 0.141 0.000 0.991 268 R CB -0.443 29.938 30.300 0.136 0.000 0.893 268 R HN 0.041 nan 8.270 nan 0.000 0.443 269 D N 1.348 121.910 120.400 0.270 0.000 2.137 269 D HA -0.174 4.479 4.640 0.021 0.000 0.189 269 D C 2.106 178.540 176.300 0.223 0.000 0.998 269 D CA 1.835 56.053 54.000 0.363 0.000 0.839 269 D CB -0.448 40.528 40.800 0.293 0.000 0.962 269 D HN 0.086 nan 8.370 nan 0.000 0.446 270 V N 1.148 121.141 119.914 0.131 0.000 2.392 270 V HA -0.252 3.880 4.120 0.021 0.000 0.249 270 V C 2.496 178.575 176.094 -0.025 0.000 1.059 270 V CA 1.942 64.247 62.300 0.009 0.000 1.051 270 V CB -0.512 31.427 31.823 0.195 0.000 0.658 270 V HN 0.266 nan 8.190 nan 0.000 0.455 271 E N -0.292 119.938 120.200 0.051 0.000 2.097 271 E HA -0.302 4.061 4.350 0.021 0.000 0.196 271 E C 2.080 178.666 176.600 -0.023 0.000 1.000 271 E CA 2.118 58.538 56.400 0.032 0.000 0.804 271 E CB -0.230 29.512 29.700 0.070 0.000 0.740 271 E HN 0.682 nan 8.360 nan 0.000 0.454 272 F N 0.740 120.564 119.950 -0.210 0.000 2.149 272 F HA -0.046 4.493 4.527 0.022 0.000 0.294 272 F C 2.004 177.614 175.800 -0.317 0.000 1.095 272 F CA 0.922 58.679 58.000 -0.406 0.000 1.276 272 F CB -0.537 37.806 39.000 -1.093 0.000 1.023 272 F HN 0.020 nan 8.300 nan 0.000 0.480 273 L N 0.093 120.812 121.223 -0.840 0.000 2.261 273 L HA -0.171 4.181 4.340 0.021 0.000 0.216 273 L C 1.845 178.358 176.870 -0.595 0.000 1.114 273 L CA 0.979 55.277 54.840 -0.905 0.000 0.777 273 L CB -0.242 41.411 42.059 -0.677 0.000 0.910 273 L HN 0.188 nan 8.230 nan 0.000 0.440 274 V N -1.297 118.395 119.914 -0.371 0.000 2.725 274 V HA -0.169 3.963 4.120 0.021 0.000 0.247 274 V C 2.209 178.200 176.094 -0.171 0.000 1.058 274 V CA 1.035 63.230 62.300 -0.174 0.000 1.080 274 V CB -0.169 31.624 31.823 -0.050 0.000 0.713 274 V HN 0.450 nan 8.190 nan 0.000 0.465 275 Q N 0.326 119.993 119.800 -0.222 0.000 2.152 275 Q HA -0.149 4.203 4.340 0.021 0.000 0.206 275 Q C 1.793 177.696 176.000 -0.161 0.000 0.985 275 Q CA 1.515 57.225 55.803 -0.156 0.000 0.863 275 Q CB -0.244 28.417 28.738 -0.128 0.000 0.904 275 Q HN 0.564 nan 8.270 nan 0.000 0.422 276 L N 0.324 121.388 121.223 -0.265 0.000 2.645 276 L HA 0.082 4.434 4.340 0.021 0.000 0.235 276 L C 1.113 177.910 176.870 -0.123 0.000 1.150 276 L CA 0.210 54.935 54.840 -0.191 0.000 0.911 276 L CB -0.304 41.603 42.059 -0.253 0.000 1.077 276 L HN 0.271 nan 8.230 nan 0.000 0.438 277 K N 0.550 120.891 120.400 -0.098 0.000 3.584 277 K HA -0.239 4.094 4.320 0.021 0.000 0.300 277 K C 0.471 177.061 176.600 -0.016 0.000 1.285 277 K CA 0.479 56.745 56.287 -0.036 0.000 1.008 277 K CB -1.121 31.368 32.500 -0.018 0.000 1.271 277 K HN 0.369 nan 8.250 nan 0.000 0.447 278 I N 3.262 123.791 120.570 -0.068 0.000 3.089 278 I HA -0.246 3.937 4.170 0.021 0.000 0.321 278 I C 1.241 177.420 176.117 0.103 0.000 1.222 278 I CA 0.503 61.783 61.300 -0.034 0.000 1.452 278 I CB -0.182 37.729 38.000 -0.149 0.000 1.321 278 I HN 0.137 nan 8.210 nan 0.000 0.539 279 M N 4.884 124.545 119.600 0.103 0.000 2.066 279 M HA 0.297 4.790 4.480 0.021 0.000 0.203 279 M C 0.190 176.622 176.300 0.221 0.000 1.145 279 M CA -0.736 54.644 55.300 0.132 0.000 1.084 279 M CB -0.554 32.060 32.600 0.024 0.000 1.177 279 M HN 0.447 nan 8.290 nan 0.000 0.588 280 D N -0.134 120.295 120.400 0.048 0.000 2.472 280 D HA 0.246 4.898 4.640 0.021 0.000 0.237 280 D C -1.566 174.788 176.300 0.090 0.000 1.141 280 D CA 0.443 54.390 54.000 -0.088 0.000 0.875 280 D CB 0.124 40.713 40.800 -0.351 0.000 1.192 280 D HN 0.557 nan 8.370 nan 0.000 0.450 281 Y N 0.672 121.008 120.300 0.059 0.000 2.358 281 Y HA 0.412 4.975 4.550 0.021 0.000 0.324 281 Y C -0.504 175.306 175.900 -0.151 0.000 1.123 281 Y CA -1.182 56.888 58.100 -0.049 0.000 1.067 281 Y CB 0.169 38.576 38.460 -0.088 0.000 1.230 281 Y HN 0.346 nan 8.280 nan 0.000 0.429 282 S N 4.253 119.957 115.700 0.006 0.000 2.713 282 S HA 0.766 5.249 4.470 0.021 0.000 0.277 282 S C -1.064 173.600 174.600 0.106 0.000 1.168 282 S CA -0.719 57.485 58.200 0.007 0.000 0.994 282 S CB 1.721 64.972 63.200 0.085 0.000 1.054 282 S HN 1.044 nan 8.310 nan 0.000 0.555 283 L N 1.230 122.642 121.223 0.315 0.000 2.356 283 L HA 0.660 5.013 4.340 0.021 0.000 0.277 283 L C -1.080 176.009 176.870 0.366 0.000 0.996 283 L CA -0.986 54.124 54.840 0.450 0.000 0.822 283 L CB 1.620 44.125 42.059 0.743 0.000 1.256 283 L HN 0.829 nan 8.230 nan 0.000 0.413 284 L N 5.279 126.698 121.223 0.326 0.000 2.349 284 L HA 0.431 4.784 4.340 0.021 0.000 0.275 284 L C -1.138 175.952 176.870 0.366 0.000 1.115 284 L CA 0.225 55.254 54.840 0.315 0.000 0.820 284 L CB 1.046 43.249 42.059 0.241 0.000 1.135 284 L HN 0.624 nan 8.230 nan 0.000 0.445 285 L N 4.702 126.156 121.223 0.386 0.000 2.365 285 L HA 0.767 5.120 4.340 0.021 0.000 0.273 285 L C -0.291 176.771 176.870 0.319 0.000 1.000 285 L CA -0.276 54.778 54.840 0.357 0.000 0.819 285 L CB 1.496 43.793 42.059 0.397 0.000 1.284 285 L HN 0.763 nan 8.230 nan 0.000 0.418 286 G N 5.038 113.983 108.800 0.242 0.000 2.524 286 G HA2 0.746 4.719 3.960 0.021 0.000 0.310 286 G HA3 0.746 4.719 3.960 0.021 0.000 0.310 286 G C -1.295 173.433 174.900 -0.287 0.000 1.279 286 G CA -0.430 44.659 45.100 -0.018 0.000 0.974 286 G HN 0.521 nan 8.290 nan 0.000 0.484 287 I N 0.329 120.640 120.570 -0.432 0.000 2.827 287 I HA 0.391 4.573 4.170 0.021 0.000 0.298 287 I C -1.239 174.645 176.117 -0.389 0.000 1.235 287 I CA -0.884 60.063 61.300 -0.589 0.000 1.021 287 I CB 3.120 40.894 38.000 -0.377 0.000 1.259 287 I HN 0.600 nan 8.210 nan 0.000 0.427 288 H N 3.463 122.203 119.070 -0.550 0.000 2.924 288 H HA 0.266 4.835 4.556 0.022 0.000 0.333 288 H C -1.727 173.503 175.328 -0.163 0.000 0.979 288 H CA -0.640 55.288 56.048 -0.199 0.000 1.326 288 H CB 2.116 31.754 29.762 -0.207 0.000 1.600 288 H HN 0.781 nan 8.280 nan 0.000 0.520 289 D N 6.287 126.523 120.400 -0.274 0.000 2.295 289 D HA 0.233 4.886 4.640 0.021 0.000 0.248 289 D C 0.638 176.552 176.300 -0.643 0.000 1.154 289 D CA -0.528 53.112 54.000 -0.599 0.000 0.857 289 D CB 0.691 40.940 40.800 -0.919 0.000 1.117 289 D HN 0.519 nan 8.370 nan 0.000 0.468 367 V N 2.039 121.766 119.914 -0.311 0.000 2.328 367 V HA 0.537 4.670 4.120 0.021 0.000 0.278 367 V C -0.944 174.587 176.094 -0.938 0.000 1.021 367 V CA -0.669 61.402 62.300 -0.382 0.000 0.838 367 V CB -0.241 31.483 31.823 -0.165 0.000 0.999 367 V HN 0.563 nan 8.190 nan 0.000 0.447 368 Y N 4.068 124.064 120.300 -0.507 0.000 2.346 368 Y HA 0.655 5.218 4.550 0.022 0.000 0.332 368 Y C -0.436 175.230 175.900 -0.390 0.000 0.985 368 Y CA -1.058 56.739 58.100 -0.505 0.000 1.112 368 Y CB 1.868 40.194 38.460 -0.224 0.000 1.170 368 Y HN 0.580 nan 8.280 nan 0.000 0.447 369 F N 5.629 125.669 119.950 0.151 0.000 2.332 369 F HA 0.609 5.150 4.527 0.022 0.000 0.368 369 F C 0.131 176.101 175.800 0.282 0.000 1.110 369 F CA -0.776 57.349 58.000 0.208 0.000 1.087 369 F CB 0.788 39.944 39.000 0.260 0.000 1.235 369 F HN 0.304 nan 8.300 nan 0.000 0.470 370 M N 2.164 121.983 119.600 0.366 0.000 2.593 370 M HA 0.990 5.483 4.480 0.021 0.000 0.290 370 M C -0.849 175.651 176.300 0.333 0.000 1.244 370 M CA -0.557 54.933 55.300 0.317 0.000 0.857 370 M CB 2.452 35.165 32.600 0.188 0.000 1.738 370 M HN 0.630 nan 8.290 nan 0.000 0.461 371 G N 1.497 110.514 108.800 0.362 0.000 2.377 371 G HA2 0.363 4.336 3.960 0.021 0.000 0.297 371 G HA3 0.363 4.336 3.960 0.021 0.000 0.297 371 G C -1.963 173.141 174.900 0.341 0.000 1.547 371 G CA -0.995 44.328 45.100 0.371 0.000 0.833 371 G HN 0.735 nan 8.290 nan 0.000 0.583 372 L N 2.285 123.713 121.223 0.342 0.000 2.513 372 L HA 0.243 4.595 4.340 0.021 0.000 0.272 372 L C 1.271 178.262 176.870 0.201 0.000 1.187 372 L CA 0.207 55.224 54.840 0.295 0.000 0.895 372 L CB 0.948 43.169 42.059 0.269 0.000 1.147 372 L HN 0.731 nan 8.230 nan 0.000 0.483 373 I N 2.155 122.834 120.570 0.182 0.000 3.632 373 I HA 0.098 4.281 4.170 0.021 0.000 0.246 373 I C 0.508 176.707 176.117 0.137 0.000 1.125 373 I CA 0.078 61.465 61.300 0.145 0.000 1.519 373 I CB 0.471 38.556 38.000 0.142 0.000 1.555 373 I HN 0.433 nan 8.210 nan 0.000 0.452 374 D N 2.707 123.190 120.400 0.139 0.000 2.736 374 D HA 0.081 4.734 4.640 0.021 0.000 0.228 374 D C 1.412 177.807 176.300 0.159 0.000 1.077 374 D CA 0.163 54.239 54.000 0.127 0.000 1.096 374 D CB -0.709 40.151 40.800 0.100 0.000 1.138 374 D HN 0.547 nan 8.370 nan 0.000 0.461 375 I N -1.914 118.731 120.570 0.125 0.000 3.550 375 I HA 0.151 4.334 4.170 0.021 0.000 0.295 375 I C -0.351 175.799 176.117 0.056 0.000 1.291 375 I CA 0.297 61.635 61.300 0.063 0.000 1.298 375 I CB -0.030 38.023 38.000 0.088 0.000 1.026 375 I HN -0.060 nan 8.210 nan 0.000 0.491 405 P HA -0.126 nan 4.420 nan 0.000 0.214 405 P C 1.386 178.759 177.300 0.122 0.000 1.163 405 P CA 1.307 64.488 63.100 0.135 0.000 0.883 405 P CB 0.533 32.281 31.700 0.079 0.000 0.788 406 E N -0.595 119.669 120.200 0.106 0.000 2.153 406 E HA -0.197 4.165 4.350 0.021 0.000 0.194 406 E C 2.028 178.678 176.600 0.083 0.000 0.988 406 E CA 1.080 57.529 56.400 0.081 0.000 0.811 406 E CB -0.299 29.442 29.700 0.069 0.000 0.746 406 E HN 0.265 nan 8.360 nan 0.000 0.466 407 Q N 0.014 119.888 119.800 0.123 0.000 1.942 407 Q HA -0.147 4.206 4.340 0.021 0.000 0.203 407 Q C 2.035 178.093 176.000 0.097 0.000 0.987 407 Q CA 1.494 57.369 55.803 0.119 0.000 0.844 407 Q CB -0.894 27.925 28.738 0.134 0.000 0.911 407 Q HN 0.466 nan 8.270 nan 0.000 0.423 408 Y N 0.062 120.349 120.300 -0.021 0.000 2.546 408 Y HA 0.309 4.872 4.550 0.021 0.000 0.287 408 Y C 1.605 177.490 175.900 -0.024 0.000 1.158 408 Y CA 0.522 58.591 58.100 -0.052 0.000 1.307 408 Y CB -0.269 38.115 38.460 -0.126 0.000 1.036 408 Y HN 0.068 nan 8.280 nan 0.000 0.532 409 A N 1.653 124.291 122.820 -0.302 0.000 1.851 409 A HA -0.237 4.096 4.320 0.021 0.000 0.216 409 A C 2.280 179.798 177.584 -0.110 0.000 1.195 409 A CA 1.942 53.838 52.037 -0.236 0.000 0.622 409 A CB -0.807 18.202 19.000 0.014 0.000 0.831 409 A HN 0.471 nan 8.150 nan 0.000 0.444 410 K N -0.481 119.900 120.400 -0.033 0.000 2.442 410 K HA -0.098 4.235 4.320 0.021 0.000 0.198 410 K C 2.033 178.640 176.600 0.013 0.000 1.044 410 K CA 0.972 57.263 56.287 0.005 0.000 0.948 410 K CB -0.144 32.369 32.500 0.021 0.000 0.762 410 K HN 0.443 nan 8.250 nan 0.000 0.472 411 R N -0.665 119.830 120.500 -0.009 0.000 2.119 411 R HA -0.070 4.283 4.340 0.021 0.000 0.222 411 R C 1.966 178.329 176.300 0.105 0.000 1.088 411 R CA 0.975 57.110 56.100 0.057 0.000 0.984 411 R CB -0.128 30.232 30.300 0.098 0.000 0.884 411 R HN 0.180 nan 8.270 nan 0.000 0.447 412 F N 1.032 120.875 119.950 -0.178 0.000 2.084 412 F HA -0.045 4.494 4.527 0.020 0.000 0.283 412 F C 1.715 177.552 175.800 0.061 0.000 1.141 412 F CA 1.094 59.028 58.000 -0.110 0.000 1.146 412 F CB -0.815 37.987 39.000 -0.332 0.000 1.035 412 F HN -0.205 nan 8.300 nan 0.000 0.485 413 L N 0.786 121.822 121.223 -0.312 0.000 2.054 413 L HA -0.334 4.018 4.340 0.021 0.000 0.220 413 L C 2.447 179.204 176.870 -0.190 0.000 1.081 413 L CA 2.161 56.803 54.840 -0.330 0.000 0.780 413 L CB -1.240 40.765 42.059 -0.089 0.000 0.893 413 L HN 0.372 nan 8.230 nan 0.000 0.438 414 D N -0.339 120.019 120.400 -0.070 0.000 2.117 414 D HA -0.248 4.405 4.640 0.021 0.000 0.197 414 D C 2.151 178.440 176.300 -0.019 0.000 0.987 414 D CA 1.290 55.271 54.000 -0.031 0.000 0.829 414 D CB -0.005 40.802 40.800 0.011 0.000 0.961 414 D HN 0.332 nan 8.370 nan 0.000 0.460 415 F N 1.897 121.784 119.950 -0.105 0.000 2.186 415 F HA -0.064 4.475 4.527 0.021 0.000 0.299 415 F C 2.094 177.826 175.800 -0.113 0.000 1.090 415 F CA 1.054 59.010 58.000 -0.073 0.000 1.307 415 F CB -0.147 38.851 39.000 -0.003 0.000 1.019 415 F HN 0.000 nan 8.300 nan 0.000 0.489 416 I N -1.746 118.805 120.570 -0.032 0.000 3.684 416 I HA 0.121 4.304 4.170 0.021 0.000 0.304 416 I C 0.530 176.579 176.117 -0.114 0.000 1.278 416 I CA 0.349 61.586 61.300 -0.104 0.000 1.272 416 I CB -1.306 36.528 38.000 -0.276 0.000 1.029 416 I HN -0.033 nan 8.210 nan 0.000 0.458 417 T N 0.000 114.471 114.554 -0.139 0.000 3.816 417 T HA 0.000 4.363 4.350 0.021 0.000 0.228 417 T CA 0.000 62.035 62.100 -0.109 0.000 1.349 417 T CB 0.000 68.812 68.868 -0.094 0.000 0.612 417 T HN 0.000 nan 8.240 nan 0.000 0.658