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 1pxr_1_B DATA FIRST_RESID 6 DATA SEQUENCE GRPEWIWLAL GTALMGLGTL YFLVKGMGVS DPDAKKFYAI TTLVAAIAFT DATA SEQUENCE MYLSMLLGYG LTMVPFGGEQ NPIYWARYAD WLFTTPLLLL DLALLVDADQ DATA SEQUENCE GTILALVGAD GIMIGTGLVG ALTKVYSYRF VWWAISTAAM LYILYVLFFG DATA SEQUENCE FTSKAESMRP EVASTFKVLR NVTVVLWSAY PVVWLIGSEG AGIVPLNIET DATA SEQUENCE LLFMVLDVSA KVGFGLILLR SRAIFG 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 6 G C 0.000 175.009 174.900 0.182 0.000 0.946 6 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 7 R N 1.586 122.208 120.500 0.204 0.000 2.640 7 R HA 0.136 4.475 4.340 -0.002 0.000 0.270 7 R C -1.500 174.986 176.300 0.310 0.000 1.024 7 R CA -1.052 55.184 56.100 0.226 0.000 1.085 7 R CB 1.001 31.422 30.300 0.202 0.000 0.963 7 R HN 0.118 nan 8.270 nan 0.000 0.426 8 P HA -0.233 nan 4.420 nan 0.000 0.220 8 P C 0.745 178.067 177.300 0.037 0.000 1.144 8 P CA 1.291 64.447 63.100 0.093 0.000 0.800 8 P CB 0.149 31.903 31.700 0.091 0.000 0.772 9 E N -0.644 119.641 120.200 0.141 0.000 2.474 9 E HA -0.103 4.246 4.350 -0.002 0.000 0.194 9 E C 1.753 178.408 176.600 0.092 0.000 1.041 9 E CA 0.145 56.651 56.400 0.177 0.000 0.874 9 E CB -1.274 28.580 29.700 0.258 0.000 0.914 9 E HN 0.527 nan 8.360 nan 0.000 0.498 10 W N 1.281 122.596 121.300 0.025 0.000 2.350 10 W HA -0.169 4.490 4.660 -0.001 0.000 0.289 10 W C 1.385 177.856 176.519 -0.080 0.000 1.215 10 W CA 0.434 57.770 57.345 -0.014 0.000 1.236 10 W CB -0.646 28.803 29.460 -0.019 0.000 1.130 10 W HN 0.033 nan 8.180 nan 0.000 0.541 11 I N 0.720 120.606 120.570 -1.139 0.000 2.394 11 I HA -0.124 4.045 4.170 -0.002 0.000 0.251 11 I C 1.990 177.671 176.117 -0.727 0.000 1.136 11 I CA 1.254 61.743 61.300 -1.351 0.000 1.425 11 I CB -0.757 36.238 38.000 -1.674 0.000 1.079 11 I HN 0.012 nan 8.210 nan 0.000 0.425 12 W N -0.307 120.896 121.300 -0.162 0.000 2.518 12 W HA 0.037 4.696 4.660 -0.002 0.000 0.273 12 W C 2.214 178.787 176.519 0.091 0.000 1.247 12 W CA 0.135 57.463 57.345 -0.029 0.000 1.288 12 W CB -0.269 29.187 29.460 -0.007 0.000 1.107 12 W HN 0.033 nan 8.180 nan 0.000 0.586 13 L N -0.059 121.329 121.223 0.275 0.000 2.156 13 L HA -0.054 4.284 4.340 -0.002 0.000 0.208 13 L C 2.617 179.666 176.870 0.298 0.000 1.095 13 L CA 1.051 56.086 54.840 0.325 0.000 0.770 13 L CB -0.952 41.207 42.059 0.166 0.000 0.914 13 L HN -0.020 nan 8.230 nan 0.000 0.439 14 A N -0.221 122.735 122.820 0.226 0.000 1.929 14 A HA -0.120 4.199 4.320 -0.002 0.000 0.216 14 A C 2.263 179.927 177.584 0.134 0.000 1.176 14 A CA 1.018 53.179 52.037 0.207 0.000 0.628 14 A CB -0.460 18.718 19.000 0.297 0.000 0.816 14 A HN 0.347 nan 8.150 nan 0.000 0.444 15 L N -0.776 120.506 121.223 0.098 0.000 2.156 15 L HA -0.053 4.286 4.340 -0.002 0.000 0.208 15 L C 2.525 179.426 176.870 0.051 0.000 1.095 15 L CA 1.201 56.093 54.840 0.086 0.000 0.770 15 L CB -0.521 41.623 42.059 0.141 0.000 0.914 15 L HN 0.477 nan 8.230 nan 0.000 0.439 16 G N -1.283 107.528 108.800 0.017 0.000 2.402 16 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.216 16 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.216 16 G C 1.455 176.176 174.900 -0.299 0.000 1.162 16 G CA 1.083 45.973 45.100 -0.351 0.000 0.777 16 G HN 0.291 nan 8.290 nan 0.000 0.539 17 T N 1.690 116.240 114.554 -0.006 0.000 2.708 17 T HA -0.013 4.336 4.350 -0.002 0.000 0.266 17 T C 2.826 177.691 174.700 0.274 0.000 1.037 17 T CA 1.586 63.777 62.100 0.153 0.000 1.146 17 T CB -0.378 68.566 68.868 0.127 0.000 0.865 17 T HN 0.361 nan 8.240 nan 0.000 0.435 18 A N 1.250 124.166 122.820 0.161 0.000 1.877 18 A HA 0.013 4.332 4.320 -0.002 0.000 0.216 18 A C 2.320 179.939 177.584 0.059 0.000 1.186 18 A CA 1.218 53.329 52.037 0.124 0.000 0.620 18 A CB -0.833 18.215 19.000 0.080 0.000 0.822 18 A HN 0.475 nan 8.150 nan 0.000 0.443 19 L N -1.123 120.114 121.223 0.022 0.000 2.093 19 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 19 L C 2.764 179.624 176.870 -0.017 0.000 1.085 19 L CA 0.932 55.765 54.840 -0.013 0.000 0.755 19 L CB -0.535 41.512 42.059 -0.021 0.000 0.904 19 L HN 0.343 nan 8.230 nan 0.000 0.435 20 M N -0.321 119.291 119.600 0.021 0.000 2.200 20 M HA -0.049 4.430 4.480 -0.002 0.000 0.265 20 M C 2.391 178.702 176.300 0.018 0.000 1.066 20 M CA 1.651 56.997 55.300 0.077 0.000 1.127 20 M CB -1.682 31.019 32.600 0.168 0.000 1.379 20 M HN 0.265 nan 8.290 nan 0.000 0.420 21 G N 0.573 109.370 108.800 -0.006 0.000 2.433 21 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.216 21 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.216 21 G C 1.683 176.390 174.900 -0.322 0.000 1.186 21 G CA 0.500 45.288 45.100 -0.521 0.000 0.779 21 G HN 0.394 nan 8.290 nan 0.000 0.543 22 L N 0.850 121.969 121.223 -0.174 0.000 2.046 22 L HA -0.006 4.333 4.340 -0.002 0.000 0.208 22 L C 3.180 179.931 176.870 -0.198 0.000 1.077 22 L CA 1.048 55.798 54.840 -0.151 0.000 0.747 22 L CB -0.717 41.278 42.059 -0.108 0.000 0.896 22 L HN 0.335 nan 8.230 nan 0.000 0.432 23 G N -0.769 107.885 108.800 -0.244 0.000 2.418 23 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.217 23 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.217 23 G C 1.573 176.119 174.900 -0.591 0.000 1.158 23 G CA 1.238 46.039 45.100 -0.498 0.000 0.771 23 G HN 0.277 nan 8.290 nan 0.000 0.545 24 T N 1.578 115.991 114.554 -0.236 0.000 2.652 24 T HA -0.097 4.251 4.350 -0.002 0.000 0.267 24 T C 2.431 177.094 174.700 -0.063 0.000 1.039 24 T CA 1.182 63.239 62.100 -0.072 0.000 1.153 24 T CB -0.286 68.519 68.868 -0.105 0.000 0.863 24 T HN 0.162 nan 8.240 nan 0.000 0.428 25 L N -0.511 120.640 121.223 -0.119 0.000 2.012 25 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 25 L C 2.435 179.314 176.870 0.014 0.000 1.073 25 L CA 1.721 56.527 54.840 -0.057 0.000 0.748 25 L CB -0.671 41.345 42.059 -0.072 0.000 0.891 25 L HN 0.244 nan 8.230 nan 0.000 0.431 26 Y N 0.226 120.436 120.300 -0.150 0.000 2.181 26 Y HA -0.270 4.279 4.550 -0.002 0.000 0.288 26 Y C 2.359 178.321 175.900 0.102 0.000 1.146 26 Y CA 1.294 59.345 58.100 -0.082 0.000 1.164 26 Y CB -0.341 38.009 38.460 -0.183 0.000 0.982 26 Y HN -0.020 nan 8.280 nan 0.000 0.515 27 F N -0.536 119.440 119.950 0.044 0.000 2.171 27 F HA -0.209 4.317 4.527 -0.002 0.000 0.300 27 F C 2.505 178.315 175.800 0.018 0.000 1.090 27 F CA 0.765 58.797 58.000 0.053 0.000 1.293 27 F CB -1.283 37.809 39.000 0.154 0.000 1.013 27 F HN 0.139 nan 8.300 nan 0.000 0.486 28 L N -0.377 120.949 121.223 0.171 0.000 2.005 28 L HA -0.179 4.160 4.340 -0.002 0.000 0.207 28 L C 2.314 179.166 176.870 -0.029 0.000 1.072 28 L CA 1.340 56.220 54.840 0.066 0.000 0.744 28 L CB -0.462 41.621 42.059 0.040 0.000 0.895 28 L HN -0.038 nan 8.230 nan 0.000 0.433 29 V N 0.260 120.143 119.914 -0.051 0.000 2.343 29 V HA -0.321 3.798 4.120 -0.002 0.000 0.247 29 V C 2.553 178.545 176.094 -0.169 0.000 1.051 29 V CA 2.167 64.416 62.300 -0.085 0.000 1.036 29 V CB -0.641 31.155 31.823 -0.045 0.000 0.654 29 V HN 0.464 nan 8.190 nan 0.000 0.451 30 K N 0.204 120.445 120.400 -0.264 0.000 2.103 30 K HA -0.083 4.236 4.320 -0.002 0.000 0.204 30 K C 2.153 178.355 176.600 -0.662 0.000 1.052 30 K CA 1.351 57.417 56.287 -0.368 0.000 0.945 30 K CB -0.479 31.811 32.500 -0.350 0.000 0.722 30 K HN 0.485 nan 8.250 nan 0.000 0.443 31 G N 0.765 109.117 108.800 -0.747 0.000 2.422 31 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.218 31 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.218 31 G C 1.339 175.982 174.900 -0.428 0.000 1.140 31 G CA 0.559 45.084 45.100 -0.958 0.000 0.775 31 G HN 0.226 nan 8.290 nan 0.000 0.545 32 M N 1.251 120.702 119.600 -0.248 0.000 2.374 32 M HA 0.159 4.638 4.480 -0.002 0.000 0.264 32 M C 2.385 178.607 176.300 -0.131 0.000 1.067 32 M CA 1.369 56.585 55.300 -0.140 0.000 1.103 32 M CB -0.089 32.458 32.600 -0.088 0.000 1.402 32 M HN 0.171 nan 8.290 nan 0.000 0.444 33 G N -1.276 107.422 108.800 -0.169 0.000 2.492 33 G HA2 0.097 4.056 3.960 -0.002 0.000 0.214 33 G HA3 0.097 4.056 3.960 -0.002 0.000 0.214 33 G C 0.332 175.174 174.900 -0.096 0.000 1.147 33 G CA -0.166 44.867 45.100 -0.112 0.000 0.809 33 G HN 0.236 nan 8.290 nan 0.000 0.533 34 V N 1.955 121.773 119.914 -0.160 0.000 2.655 34 V HA 0.168 4.286 4.120 -0.002 0.000 0.300 34 V C 1.580 177.656 176.094 -0.030 0.000 1.044 34 V CA 0.841 63.095 62.300 -0.078 0.000 1.095 34 V CB 1.519 33.258 31.823 -0.139 0.000 0.952 34 V HN 0.442 nan 8.190 nan 0.000 0.485 35 S N 1.877 117.597 115.700 0.032 0.000 2.492 35 S HA 0.030 4.499 4.470 -0.002 0.000 0.218 35 S C 0.601 175.232 174.600 0.051 0.000 1.016 35 S CA -0.077 58.143 58.200 0.033 0.000 0.916 35 S CB -0.160 63.065 63.200 0.042 0.000 0.791 35 S HN 0.803 nan 8.310 nan 0.000 0.513 36 D N 3.650 124.105 120.400 0.092 0.000 2.487 36 D HA 0.190 4.829 4.640 -0.002 0.000 0.243 36 D C -1.595 174.729 176.300 0.039 0.000 1.154 36 D CA -1.419 52.642 54.000 0.100 0.000 0.876 36 D CB 1.053 41.959 40.800 0.175 0.000 1.161 36 D HN 0.020 nan 8.370 nan 0.000 0.478 37 P HA -0.103 nan 4.420 nan 0.000 0.214 37 P C 0.612 177.903 177.300 -0.015 0.000 1.163 37 P CA 0.947 64.051 63.100 0.006 0.000 0.883 37 P CB 0.226 31.931 31.700 0.007 0.000 0.788 38 D N -0.952 119.446 120.400 -0.004 0.000 2.084 38 D HA -0.130 4.509 4.640 -0.002 0.000 0.194 38 D C 2.078 178.384 176.300 0.010 0.000 0.990 38 D CA 1.554 55.539 54.000 -0.026 0.000 0.826 38 D CB -0.836 39.999 40.800 0.058 0.000 0.971 38 D HN -0.054 nan 8.370 nan 0.000 0.453 39 A N 0.795 123.610 122.820 -0.008 0.000 1.917 39 A HA -0.257 4.062 4.320 -0.002 0.000 0.219 39 A C 2.032 179.723 177.584 0.178 0.000 1.182 39 A CA 1.504 53.524 52.037 -0.027 0.000 0.633 39 A CB -0.423 18.357 19.000 -0.367 0.000 0.819 39 A HN 0.066 nan 8.150 nan 0.000 0.448 40 K N 0.237 120.693 120.400 0.094 0.000 2.063 40 K HA -0.212 4.107 4.320 -0.002 0.000 0.208 40 K C 2.154 178.797 176.600 0.072 0.000 1.048 40 K CA 1.779 58.126 56.287 0.100 0.000 0.928 40 K CB -0.381 32.132 32.500 0.021 0.000 0.713 40 K HN 0.847 nan 8.250 nan 0.000 0.442 41 K N 0.090 120.458 120.400 -0.053 0.000 2.020 41 K HA -0.167 4.152 4.320 -0.002 0.000 0.212 41 K C 2.087 178.602 176.600 -0.141 0.000 1.050 41 K CA 1.757 57.944 56.287 -0.166 0.000 0.929 41 K CB -0.679 31.597 32.500 -0.373 0.000 0.714 41 K HN -0.072 nan 8.250 nan 0.000 0.443 42 F N 0.716 120.638 119.950 -0.047 0.000 2.134 42 F HA -0.113 4.413 4.527 -0.002 0.000 0.299 42 F C 2.363 178.074 175.800 -0.149 0.000 1.097 42 F CA 1.151 59.081 58.000 -0.116 0.000 1.264 42 F CB -0.850 38.018 39.000 -0.221 0.000 1.001 42 F HN -0.027 nan 8.300 nan 0.000 0.479 43 Y N -0.201 120.145 120.300 0.077 0.000 2.181 43 Y HA -0.161 4.388 4.550 -0.002 0.000 0.288 43 Y C 2.502 178.409 175.900 0.012 0.000 1.146 43 Y CA 1.141 59.240 58.100 -0.002 0.000 1.164 43 Y CB -1.038 37.408 38.460 -0.022 0.000 0.982 43 Y HN 0.013 nan 8.280 nan 0.000 0.515 44 A N -0.079 122.841 122.820 0.167 0.000 1.898 44 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 44 A C 2.232 179.870 177.584 0.089 0.000 1.181 44 A CA 1.667 53.768 52.037 0.105 0.000 0.620 44 A CB -0.978 18.056 19.000 0.058 0.000 0.819 44 A HN 0.466 nan 8.150 nan 0.000 0.442 45 I N -0.580 120.034 120.570 0.073 0.000 2.202 45 I HA -0.205 3.964 4.170 -0.002 0.000 0.242 45 I C 2.543 178.720 176.117 0.100 0.000 1.091 45 I CA 1.773 63.122 61.300 0.081 0.000 1.368 45 I CB -0.719 37.330 38.000 0.082 0.000 1.058 45 I HN 0.235 nan 8.210 nan 0.000 0.410 46 T N -0.124 114.476 114.554 0.075 0.000 2.821 46 T HA -0.136 4.212 4.350 -0.002 0.000 0.267 46 T C 1.889 176.659 174.700 0.116 0.000 1.046 46 T CA 1.876 63.992 62.100 0.026 0.000 1.139 46 T CB -0.326 68.423 68.868 -0.199 0.000 0.871 46 T HN 0.352 nan 8.240 nan 0.000 0.454 47 T N 2.305 116.959 114.554 0.168 0.000 2.821 47 T HA 0.116 4.465 4.350 -0.002 0.000 0.267 47 T C 1.897 176.729 174.700 0.220 0.000 1.046 47 T CA 0.502 62.778 62.100 0.292 0.000 1.139 47 T CB -0.332 68.688 68.868 0.254 0.000 0.871 47 T HN 0.200 nan 8.240 nan 0.000 0.454 48 L N 1.077 122.395 121.223 0.158 0.000 2.046 48 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 48 L C 2.481 179.443 176.870 0.153 0.000 1.077 48 L CA 1.276 56.194 54.840 0.130 0.000 0.747 48 L CB -0.384 41.733 42.059 0.096 0.000 0.896 48 L HN 0.141 nan 8.230 nan 0.000 0.432 49 V N 0.143 120.156 119.914 0.166 0.000 2.332 49 V HA -0.309 3.810 4.120 -0.002 0.000 0.248 49 V C 2.744 178.967 176.094 0.216 0.000 1.055 49 V CA 1.829 64.235 62.300 0.178 0.000 1.038 49 V CB -0.853 31.060 31.823 0.149 0.000 0.651 49 V HN 0.578 nan 8.190 nan 0.000 0.450 50 A N -0.376 122.601 122.820 0.261 0.000 1.929 50 A HA 0.013 4.332 4.320 -0.002 0.000 0.216 50 A C 2.401 180.132 177.584 0.246 0.000 1.176 50 A CA 1.711 53.911 52.037 0.272 0.000 0.628 50 A CB -0.648 18.552 19.000 0.335 0.000 0.816 50 A HN 0.549 nan 8.150 nan 0.000 0.444 51 A N 0.103 123.054 122.820 0.219 0.000 1.902 51 A HA -0.078 4.241 4.320 -0.002 0.000 0.217 51 A C 2.090 179.822 177.584 0.247 0.000 1.181 51 A CA 1.533 53.702 52.037 0.220 0.000 0.623 51 A CB -0.579 18.514 19.000 0.155 0.000 0.818 51 A HN 0.491 nan 8.150 nan 0.000 0.443 52 I N -0.399 120.285 120.570 0.190 0.000 2.252 52 I HA -0.235 3.934 4.170 -0.002 0.000 0.245 52 I C 2.941 179.167 176.117 0.182 0.000 1.102 52 I CA 0.942 62.336 61.300 0.156 0.000 1.385 52 I CB -0.301 37.786 38.000 0.145 0.000 1.064 52 I HN 0.353 nan 8.210 nan 0.000 0.414 53 A N 0.807 123.767 122.820 0.234 0.000 1.898 53 A HA -0.252 4.067 4.320 -0.002 0.000 0.216 53 A C 2.233 180.011 177.584 0.324 0.000 1.181 53 A CA 1.379 53.587 52.037 0.285 0.000 0.620 53 A CB -0.960 18.217 19.000 0.295 0.000 0.819 53 A HN 0.449 nan 8.150 nan 0.000 0.442 54 F N 2.183 122.221 119.950 0.147 0.000 2.095 54 F HA -0.230 4.296 4.527 -0.002 0.000 0.298 54 F C 2.710 178.581 175.800 0.118 0.000 1.104 54 F CA 2.612 60.682 58.000 0.116 0.000 1.232 54 F CB -0.862 38.181 39.000 0.072 0.000 0.987 54 F HN 0.342 nan 8.300 nan 0.000 0.475 55 T N -1.557 112.979 114.554 -0.029 0.000 2.788 55 T HA -0.204 4.145 4.350 -0.002 0.000 0.268 55 T C 1.923 176.526 174.700 -0.161 0.000 1.044 55 T CA 1.542 63.538 62.100 -0.174 0.000 1.139 55 T CB -0.431 68.430 68.868 -0.013 0.000 0.867 55 T HN 0.236 nan 8.240 nan 0.000 0.454 56 M N -0.193 119.364 119.600 -0.071 0.000 2.200 56 M HA 0.149 4.628 4.480 -0.002 0.000 0.265 56 M C 2.112 178.294 176.300 -0.196 0.000 1.066 56 M CA 1.081 56.299 55.300 -0.137 0.000 1.127 56 M CB -1.282 31.235 32.600 -0.140 0.000 1.379 56 M HN 0.295 nan 8.290 nan 0.000 0.420 57 Y N 0.418 120.618 120.300 -0.167 0.000 2.242 57 Y HA -0.209 4.340 4.550 -0.002 0.000 0.291 57 Y C 2.354 178.151 175.900 -0.172 0.000 1.137 57 Y CA 1.172 59.184 58.100 -0.147 0.000 1.181 57 Y CB -0.426 37.993 38.460 -0.069 0.000 0.989 57 Y HN 0.090 nan 8.280 nan 0.000 0.527 58 L N -0.911 120.229 121.223 -0.139 0.000 2.056 58 L HA -0.184 4.155 4.340 -0.002 0.000 0.207 58 L C 2.284 179.081 176.870 -0.122 0.000 1.078 58 L CA 1.790 56.503 54.840 -0.212 0.000 0.749 58 L CB -0.978 40.788 42.059 -0.488 0.000 0.901 58 L HN 0.001 nan 8.230 nan 0.000 0.433 59 S N -0.784 114.835 115.700 -0.135 0.000 2.368 59 S HA -0.167 4.302 4.470 -0.002 0.000 0.225 59 S C 1.902 176.518 174.600 0.027 0.000 1.030 59 S CA 1.826 59.988 58.200 -0.063 0.000 0.999 59 S CB -0.272 62.845 63.200 -0.139 0.000 0.844 59 S HN 0.452 nan 8.310 nan 0.000 0.459 60 M N 0.395 119.942 119.600 -0.088 0.000 2.175 60 M HA -0.031 4.448 4.480 -0.002 0.000 0.264 60 M C 2.182 178.477 176.300 -0.008 0.000 1.063 60 M CA 0.943 56.193 55.300 -0.083 0.000 1.119 60 M CB -0.467 31.928 32.600 -0.341 0.000 1.377 60 M HN 0.263 nan 8.290 nan 0.000 0.415 61 L N 0.916 122.133 121.223 -0.009 0.000 2.079 61 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 61 L C 1.760 178.651 176.870 0.035 0.000 1.081 61 L CA 1.824 56.696 54.840 0.053 0.000 0.752 61 L CB -0.417 41.683 42.059 0.069 0.000 0.896 61 L HN 0.272 nan 8.230 nan 0.000 0.433 62 L N -0.708 120.542 121.223 0.045 0.000 2.612 62 L HA 0.278 4.616 4.340 -0.002 0.000 0.230 62 L C 1.406 178.282 176.870 0.010 0.000 1.140 62 L CA 0.522 55.398 54.840 0.060 0.000 0.896 62 L CB -0.626 41.515 42.059 0.138 0.000 1.065 62 L HN 0.545 nan 8.230 nan 0.000 0.447 63 G N -1.510 107.276 108.800 -0.024 0.000 2.163 63 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.213 63 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.213 63 G C -0.106 174.582 174.900 -0.352 0.000 0.991 63 G CA -0.514 44.479 45.100 -0.179 0.000 0.653 63 G HN 0.229 nan 8.290 nan 0.000 0.518 64 Y N -0.499 119.760 120.300 -0.068 0.000 2.545 64 Y HA 0.511 5.060 4.550 -0.002 0.000 0.324 64 Y C 1.616 177.356 175.900 -0.267 0.000 1.220 64 Y CA 0.183 58.203 58.100 -0.134 0.000 1.290 64 Y CB 1.396 39.771 38.460 -0.141 0.000 1.355 64 Y HN 0.956 nan 8.280 nan 0.000 0.516 65 G N 0.672 109.247 108.800 -0.375 0.000 2.179 65 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.257 65 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.257 65 G C -0.906 173.543 174.900 -0.751 0.000 1.010 65 G CA 0.301 44.725 45.100 -1.127 0.000 0.736 65 G HN 0.498 nan 8.290 nan 0.000 0.513 66 L N 0.348 121.366 121.223 -0.342 0.000 2.385 66 L HA 0.911 5.250 4.340 -0.002 0.000 0.273 66 L C -0.237 176.619 176.870 -0.024 0.000 0.990 66 L CA -0.032 54.644 54.840 -0.273 0.000 0.821 66 L CB 2.495 44.296 42.059 -0.430 0.000 1.279 66 L HN 0.247 nan 8.230 nan 0.000 0.412 67 T N 5.388 119.975 114.554 0.054 0.000 2.916 67 T HA 0.574 4.923 4.350 -0.002 0.000 0.305 67 T C -0.914 173.781 174.700 -0.007 0.000 1.119 67 T CA -0.708 61.443 62.100 0.084 0.000 1.008 67 T CB 0.878 69.863 68.868 0.194 0.000 1.129 67 T HN 0.515 nan 8.240 nan 0.000 0.480 68 M N 4.311 123.891 119.600 -0.033 0.000 2.105 68 M HA 0.397 4.876 4.480 -0.002 0.000 0.350 68 M C -0.584 175.691 176.300 -0.041 0.000 1.308 68 M CA -0.533 54.729 55.300 -0.063 0.000 1.108 68 M CB 0.525 33.079 32.600 -0.077 0.000 1.622 68 M HN 0.292 nan 8.290 nan 0.000 0.468 69 V N 7.106 127.000 119.914 -0.033 0.000 2.459 69 V HA 0.466 4.585 4.120 -0.002 0.000 0.295 69 V C -2.046 174.030 176.094 -0.030 0.000 1.029 69 V CA -1.489 60.826 62.300 0.025 0.000 0.874 69 V CB 1.979 33.882 31.823 0.133 0.000 0.985 69 V HN 0.619 nan 8.190 nan 0.000 0.438 70 P HA 0.502 nan 4.420 nan 0.000 0.287 70 P C -1.185 176.147 177.300 0.053 0.000 1.281 70 P CA -0.030 63.032 63.100 -0.064 0.000 0.781 70 P CB 0.751 32.434 31.700 -0.030 0.000 0.903 71 F N -1.484 118.371 119.950 -0.160 0.000 2.769 71 F HA 0.533 5.060 4.527 -0.002 0.000 0.313 71 F C 0.431 176.055 175.800 -0.293 0.000 1.146 71 F CA -0.335 57.522 58.000 -0.238 0.000 0.934 71 F CB 0.098 38.879 39.000 -0.364 0.000 1.283 71 F HN 0.531 nan 8.300 nan 0.000 0.443 72 G N 0.543 109.371 108.800 0.047 0.000 2.233 72 G HA2 0.235 4.194 3.960 -0.002 0.000 0.270 72 G HA3 0.235 4.194 3.960 -0.002 0.000 0.270 72 G C 1.412 176.326 174.900 0.023 0.000 1.011 72 G CA 1.267 46.446 45.100 0.131 0.000 0.762 72 G HN 2.938 nan 8.290 nan 0.000 0.511 73 G N -2.033 106.757 108.800 -0.017 0.000 2.148 73 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.254 73 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.254 73 G C 0.053 174.896 174.900 -0.094 0.000 0.981 73 G CA 1.188 46.268 45.100 -0.034 0.000 0.670 73 G HN 1.074 nan 8.290 nan 0.000 0.528 74 E N -0.814 119.270 120.200 -0.193 0.000 2.423 74 E HA 0.516 4.865 4.350 -0.002 0.000 0.269 74 E C -0.627 175.795 176.600 -0.296 0.000 0.948 74 E CA -0.847 55.415 56.400 -0.230 0.000 0.802 74 E CB 0.802 30.344 29.700 -0.265 0.000 1.339 74 E HN 0.093 nan 8.360 nan 0.000 0.445 75 Q N 1.669 121.326 119.800 -0.238 0.000 2.465 75 Q HA 0.360 4.699 4.340 -0.002 0.000 0.237 75 Q C -0.769 175.073 176.000 -0.264 0.000 1.051 75 Q CA -0.277 55.395 55.803 -0.217 0.000 0.874 75 Q CB 0.379 29.036 28.738 -0.136 0.000 1.207 75 Q HN 0.288 nan 8.270 nan 0.000 0.508 76 N N 4.158 122.629 118.700 -0.381 0.000 2.444 76 N HA 0.243 4.982 4.740 -0.002 0.000 0.271 76 N C -2.378 173.024 175.510 -0.181 0.000 1.069 76 N CA -1.367 51.468 53.050 -0.358 0.000 0.965 76 N CB 1.367 39.437 38.487 -0.695 0.000 1.092 76 N HN 0.186 nan 8.380 nan 0.000 0.476 77 P HA 0.167 nan 4.420 nan 0.000 0.273 77 P C -0.575 176.647 177.300 -0.130 0.000 1.319 77 P CA -0.031 62.973 63.100 -0.160 0.000 0.885 77 P CB 0.364 31.970 31.700 -0.157 0.000 1.015 78 I N 5.150 125.659 120.570 -0.102 0.000 2.355 78 I HA 0.197 4.365 4.170 -0.002 0.000 0.288 78 I C 0.157 176.274 176.117 0.001 0.000 0.999 78 I CA -1.235 60.074 61.300 0.015 0.000 1.163 78 I CB 0.518 38.580 38.000 0.103 0.000 1.316 78 I HN 0.266 nan 8.210 nan 0.000 0.454 79 Y N 6.267 126.619 120.300 0.087 0.000 2.613 79 Y HA 0.056 4.605 4.550 -0.002 0.000 0.354 79 Y C 1.250 177.189 175.900 0.066 0.000 1.063 79 Y CA -0.247 57.838 58.100 -0.024 0.000 1.384 79 Y CB 0.382 38.777 38.460 -0.109 0.000 1.199 79 Y HN 0.629 nan 8.280 nan 0.000 0.517 80 W N 1.090 122.491 121.300 0.169 0.000 2.905 80 W HA 0.148 4.807 4.660 -0.002 0.000 0.251 80 W C 0.943 177.541 176.519 0.132 0.000 1.305 80 W CA 0.721 58.186 57.345 0.200 0.000 1.465 80 W CB -0.638 28.860 29.460 0.063 0.000 1.122 80 W HN 0.551 nan 8.180 nan 0.000 0.659 81 A N 2.120 124.689 122.820 -0.418 0.000 2.070 81 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 81 A C 2.181 179.540 177.584 -0.374 0.000 1.159 81 A CA 1.325 53.064 52.037 -0.496 0.000 0.656 81 A CB -0.698 17.966 19.000 -0.560 0.000 0.800 81 A HN 0.331 nan 8.150 nan 0.000 0.453 82 R N -1.560 118.626 120.500 -0.523 0.000 2.091 82 R HA -0.186 4.153 4.340 -0.002 0.000 0.238 82 R C 1.809 177.321 176.300 -1.314 0.000 1.136 82 R CA 1.964 57.356 56.100 -1.180 0.000 0.959 82 R CB -0.533 28.783 30.300 -1.640 0.000 0.856 82 R HN 0.724 nan 8.270 nan 0.000 0.437 83 Y N 0.009 120.007 120.300 -0.504 0.000 2.439 83 Y HA -0.044 4.505 4.550 -0.002 0.000 0.292 83 Y C 2.410 178.263 175.900 -0.077 0.000 1.130 83 Y CA 0.678 58.676 58.100 -0.169 0.000 1.254 83 Y CB -0.222 38.256 38.460 0.029 0.000 1.000 83 Y HN 0.124 nan 8.280 nan 0.000 0.554 84 A N -0.249 122.627 122.820 0.092 0.000 1.968 84 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 84 A C 1.970 179.648 177.584 0.156 0.000 1.169 84 A CA 1.661 53.799 52.037 0.168 0.000 0.638 84 A CB -0.469 18.676 19.000 0.242 0.000 0.812 84 A HN 0.413 nan 8.150 nan 0.000 0.446 85 D N -0.866 119.507 120.400 -0.045 0.000 2.084 85 D HA -0.153 4.486 4.640 -0.002 0.000 0.199 85 D C 1.736 178.113 176.300 0.129 0.000 0.981 85 D CA 1.151 55.154 54.000 0.006 0.000 0.841 85 D CB -0.337 40.330 40.800 -0.221 0.000 0.997 85 D HN 0.505 nan 8.370 nan 0.000 0.454 86 W N 0.994 122.242 121.300 -0.085 0.000 2.350 86 W HA -0.083 4.577 4.660 -0.001 0.000 0.289 86 W C 2.287 178.708 176.519 -0.163 0.000 1.215 86 W CA -0.014 57.227 57.345 -0.175 0.000 1.236 86 W CB -1.484 27.787 29.460 -0.314 0.000 1.130 86 W HN 0.127 nan 8.180 nan 0.000 0.541 87 L N -0.412 120.812 121.223 0.002 0.000 2.081 87 L HA -0.207 4.132 4.340 -0.002 0.000 0.212 87 L C 1.927 178.572 176.870 -0.375 0.000 1.080 87 L CA 2.051 56.728 54.840 -0.272 0.000 0.754 87 L CB -0.834 40.886 42.059 -0.565 0.000 0.893 87 L HN -0.179 nan 8.230 nan 0.000 0.433 88 F N -1.793 118.217 119.950 0.099 0.000 2.559 88 F HA 0.087 4.613 4.527 -0.002 0.000 0.286 88 F C 2.481 178.333 175.800 0.088 0.000 1.108 88 F CA 0.892 58.944 58.000 0.087 0.000 1.436 88 F CB -1.248 37.799 39.000 0.079 0.000 1.130 88 F HN 0.103 nan 8.300 nan 0.000 0.584 89 T N -2.537 112.175 114.554 0.264 0.000 2.896 89 T HA -0.132 4.217 4.350 -0.002 0.000 0.263 89 T C 2.068 176.829 174.700 0.101 0.000 1.050 89 T CA 1.617 63.827 62.100 0.183 0.000 1.140 89 T CB -1.144 67.840 68.868 0.193 0.000 0.877 89 T HN 0.319 nan 8.240 nan 0.000 0.457 90 T N 0.859 115.433 114.554 0.033 0.000 2.708 90 T HA 0.006 4.355 4.350 -0.002 0.000 0.266 90 T C -0.163 174.639 174.700 0.171 0.000 1.037 90 T CA 1.050 63.144 62.100 -0.010 0.000 1.146 90 T CB -1.699 66.990 68.868 -0.298 0.000 0.865 90 T HN 0.361 nan 8.240 nan 0.000 0.435 91 P HA 0.102 nan 4.420 nan 0.000 0.221 91 P C 1.737 179.128 177.300 0.151 0.000 1.150 91 P CA 0.637 63.829 63.100 0.153 0.000 0.800 91 P CB -0.231 31.542 31.700 0.122 0.000 0.787 92 L N -0.999 120.312 121.223 0.146 0.000 2.093 92 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 92 L C 2.782 179.725 176.870 0.120 0.000 1.085 92 L CA 1.106 56.027 54.840 0.134 0.000 0.755 92 L CB -0.836 41.306 42.059 0.138 0.000 0.904 92 L HN -0.104 nan 8.230 nan 0.000 0.435 93 L N -0.672 120.601 121.223 0.083 0.000 2.056 93 L HA -0.220 4.119 4.340 -0.002 0.000 0.207 93 L C 2.433 179.357 176.870 0.091 0.000 1.078 93 L CA 1.095 55.916 54.840 -0.032 0.000 0.749 93 L CB -0.362 41.594 42.059 -0.171 0.000 0.901 93 L HN 0.265 nan 8.230 nan 0.000 0.433 94 L N -0.730 120.572 121.223 0.131 0.000 2.131 94 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 94 L C 2.492 179.486 176.870 0.206 0.000 1.092 94 L CA 0.909 55.821 54.840 0.120 0.000 0.759 94 L CB -0.372 41.743 42.059 0.093 0.000 0.903 94 L HN 0.329 nan 8.230 nan 0.000 0.435 95 L N -0.337 120.998 121.223 0.187 0.000 2.056 95 L HA -0.222 4.117 4.340 -0.002 0.000 0.207 95 L C 2.240 179.246 176.870 0.226 0.000 1.078 95 L CA 1.431 56.378 54.840 0.179 0.000 0.749 95 L CB -0.312 41.824 42.059 0.128 0.000 0.901 95 L HN 0.316 nan 8.230 nan 0.000 0.433 96 D N 0.030 120.600 120.400 0.284 0.000 2.106 96 D HA -0.223 4.416 4.640 -0.002 0.000 0.191 96 D C 2.337 178.906 176.300 0.449 0.000 0.997 96 D CA 1.368 55.624 54.000 0.426 0.000 0.834 96 D CB -0.194 40.910 40.800 0.507 0.000 0.956 96 D HN 0.303 nan 8.370 nan 0.000 0.448 97 L N 0.553 122.040 121.223 0.440 0.000 2.046 97 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 97 L C 2.601 179.713 176.870 0.404 0.000 1.077 97 L CA 1.219 56.339 54.840 0.466 0.000 0.747 97 L CB -0.454 41.913 42.059 0.514 0.000 0.896 97 L HN -0.022 nan 8.230 nan 0.000 0.432 98 A N 0.107 123.188 122.820 0.436 0.000 1.902 98 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 98 A C 2.235 179.807 177.584 -0.020 0.000 1.181 98 A CA 1.430 53.554 52.037 0.145 0.000 0.623 98 A CB -0.685 18.450 19.000 0.225 0.000 0.818 98 A HN 0.375 nan 8.150 nan 0.000 0.443 99 L N -1.231 120.061 121.223 0.114 0.000 2.201 99 L HA -0.116 4.222 4.340 -0.002 0.000 0.212 99 L C 2.442 179.446 176.870 0.224 0.000 1.105 99 L CA 0.489 55.387 54.840 0.096 0.000 0.775 99 L CB -0.387 41.665 42.059 -0.011 0.000 0.913 99 L HN 0.356 nan 8.230 nan 0.000 0.440 100 L N -0.130 121.251 121.223 0.262 0.000 2.093 100 L HA -0.115 4.223 4.340 -0.002 0.000 0.208 100 L C 2.100 178.935 176.870 -0.058 0.000 1.085 100 L CA 1.628 56.542 54.840 0.124 0.000 0.755 100 L CB -0.145 41.943 42.059 0.047 0.000 0.904 100 L HN 0.210 nan 8.230 nan 0.000 0.435 101 V N -4.319 115.459 119.914 -0.225 0.000 3.542 101 V HA 0.285 4.404 4.120 -0.002 0.000 0.296 101 V C 0.669 176.572 176.094 -0.318 0.000 1.364 101 V CA 0.421 62.496 62.300 -0.375 0.000 1.118 101 V CB -0.550 30.839 31.823 -0.724 0.000 0.972 101 V HN 0.506 nan 8.190 nan 0.000 0.430 102 D N 0.740 121.008 120.400 -0.219 0.000 2.723 102 D HA -0.166 4.473 4.640 -0.002 0.000 0.236 102 D C 0.484 176.636 176.300 -0.246 0.000 1.138 102 D CA 0.841 54.735 54.000 -0.177 0.000 0.676 102 D CB -1.081 39.646 40.800 -0.122 0.000 1.069 102 D HN 1.174 nan 8.370 nan 0.000 0.430 103 A N 1.045 123.637 122.820 -0.379 0.000 2.448 103 A HA 0.372 4.691 4.320 -0.002 0.000 0.239 103 A C 0.811 178.278 177.584 -0.195 0.000 1.080 103 A CA 0.381 52.165 52.037 -0.422 0.000 0.779 103 A CB 0.329 18.901 19.000 -0.713 0.000 1.026 103 A HN 0.495 nan 8.150 nan 0.000 0.499 104 D N 0.400 120.725 120.400 -0.126 0.000 2.387 104 D HA 0.079 4.718 4.640 -0.002 0.000 0.251 104 D C 0.626 176.917 176.300 -0.015 0.000 1.141 104 D CA -0.502 53.463 54.000 -0.058 0.000 0.987 104 D CB 0.495 41.272 40.800 -0.038 0.000 1.116 104 D HN 0.566 nan 8.370 nan 0.000 0.491 105 Q N 0.409 120.207 119.800 -0.002 0.000 2.062 105 Q HA -0.155 4.184 4.340 -0.002 0.000 0.209 105 Q C 2.057 178.082 176.000 0.041 0.000 0.996 105 Q CA 2.395 58.209 55.803 0.018 0.000 0.859 105 Q CB -0.807 27.939 28.738 0.013 0.000 0.920 105 Q HN 0.822 nan 8.270 nan 0.000 0.415 106 G N -0.322 108.502 108.800 0.041 0.000 2.442 106 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.219 106 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.219 106 G C 1.407 176.364 174.900 0.094 0.000 1.141 106 G CA 1.440 46.576 45.100 0.059 0.000 0.763 106 G HN 0.330 nan 8.290 nan 0.000 0.554 107 T N 1.338 115.953 114.554 0.103 0.000 2.737 107 T HA -0.030 4.319 4.350 -0.002 0.000 0.265 107 T C 2.399 177.215 174.700 0.194 0.000 1.038 107 T CA 0.991 63.191 62.100 0.166 0.000 1.144 107 T CB -0.166 68.803 68.868 0.168 0.000 0.866 107 T HN 0.251 nan 8.240 nan 0.000 0.434 108 I N 0.743 121.407 120.570 0.157 0.000 2.163 108 I HA -0.163 4.006 4.170 -0.002 0.000 0.243 108 I C 2.377 178.576 176.117 0.137 0.000 1.085 108 I CA 0.999 62.396 61.300 0.161 0.000 1.347 108 I CB -0.414 37.652 38.000 0.111 0.000 1.044 108 I HN 0.162 nan 8.210 nan 0.000 0.408 109 L N 1.201 122.490 121.223 0.110 0.000 2.046 109 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 109 L C 2.531 179.468 176.870 0.112 0.000 1.077 109 L CA 2.144 57.041 54.840 0.095 0.000 0.747 109 L CB -0.697 41.404 42.059 0.071 0.000 0.896 109 L HN 0.184 nan 8.230 nan 0.000 0.432 110 A N -0.886 122.018 122.820 0.141 0.000 1.930 110 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 110 A C 2.276 180.014 177.584 0.256 0.000 1.175 110 A CA 1.684 53.827 52.037 0.176 0.000 0.627 110 A CB -0.735 18.398 19.000 0.222 0.000 0.815 110 A HN 0.487 nan 8.150 nan 0.000 0.443 111 L N -0.633 120.733 121.223 0.238 0.000 2.027 111 L HA -0.136 4.203 4.340 -0.002 0.000 0.206 111 L C 2.516 179.487 176.870 0.169 0.000 1.074 111 L CA 1.047 56.010 54.840 0.205 0.000 0.745 111 L CB -0.381 41.751 42.059 0.123 0.000 0.898 111 L HN 0.248 nan 8.230 nan 0.000 0.433 112 V N -0.096 119.902 119.914 0.142 0.000 2.490 112 V HA -0.197 3.922 4.120 -0.002 0.000 0.250 112 V C 2.539 178.691 176.094 0.098 0.000 1.061 112 V CA 1.866 64.237 62.300 0.117 0.000 1.064 112 V CB -1.111 30.774 31.823 0.104 0.000 0.670 112 V HN 0.584 nan 8.190 nan 0.000 0.461 113 G N -0.411 108.447 108.800 0.097 0.000 2.402 113 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.216 113 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.216 113 G C 1.759 176.699 174.900 0.067 0.000 1.162 113 G CA 0.924 46.064 45.100 0.067 0.000 0.777 113 G HN 0.589 nan 8.290 nan 0.000 0.539 114 A N 0.670 123.558 122.820 0.113 0.000 1.930 114 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 114 A C 2.101 179.756 177.584 0.118 0.000 1.175 114 A CA 1.999 54.114 52.037 0.131 0.000 0.627 114 A CB -0.469 18.725 19.000 0.324 0.000 0.815 114 A HN 0.338 nan 8.150 nan 0.000 0.443 115 D N -0.261 120.216 120.400 0.128 0.000 2.144 115 D HA -0.091 4.548 4.640 -0.002 0.000 0.200 115 D C 2.039 178.369 176.300 0.051 0.000 0.978 115 D CA 1.478 55.541 54.000 0.105 0.000 0.833 115 D CB -0.330 40.547 40.800 0.128 0.000 0.961 115 D HN 0.353 nan 8.370 nan 0.000 0.470 116 G N 0.991 109.816 108.800 0.042 0.000 2.418 116 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.217 116 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.217 116 G C 1.982 176.889 174.900 0.013 0.000 1.158 116 G CA 0.450 45.557 45.100 0.011 0.000 0.771 116 G HN 0.329 nan 8.290 nan 0.000 0.545 117 I N 0.341 120.926 120.570 0.024 0.000 2.179 117 I HA -0.198 3.971 4.170 -0.002 0.000 0.242 117 I C 2.782 178.915 176.117 0.028 0.000 1.088 117 I CA 1.381 62.696 61.300 0.025 0.000 1.357 117 I CB -0.246 37.767 38.000 0.021 0.000 1.051 117 I HN 0.241 nan 8.210 nan 0.000 0.409 118 M N 0.885 120.501 119.600 0.026 0.000 2.073 118 M HA -0.255 4.224 4.480 -0.002 0.000 0.258 118 M C 2.220 178.536 176.300 0.027 0.000 1.070 118 M CA 2.107 57.410 55.300 0.006 0.000 1.103 118 M CB -0.001 32.599 32.600 -0.000 0.000 1.321 118 M HN 0.089 nan 8.290 nan 0.000 0.405 119 I N 0.135 120.734 120.570 0.049 0.000 2.353 119 I HA -0.091 4.078 4.170 -0.002 0.000 0.248 119 I C 2.663 178.851 176.117 0.119 0.000 1.119 119 I CA 1.431 62.819 61.300 0.146 0.000 1.417 119 I CB -2.315 35.756 38.000 0.119 0.000 1.078 119 I HN 0.438 nan 8.210 nan 0.000 0.421 120 G N 1.332 110.148 108.800 0.027 0.000 2.433 120 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.216 120 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.216 120 G C 1.717 176.566 174.900 -0.085 0.000 1.186 120 G CA 1.751 46.828 45.100 -0.039 0.000 0.779 120 G HN 0.460 nan 8.290 nan 0.000 0.543 121 T N -1.051 113.497 114.554 -0.010 0.000 2.867 121 T HA 0.095 4.444 4.350 -0.002 0.000 0.268 121 T C 2.419 177.129 174.700 0.017 0.000 1.057 121 T CA 1.537 63.668 62.100 0.051 0.000 1.136 121 T CB -0.512 68.515 68.868 0.265 0.000 0.874 121 T HN 0.261 nan 8.240 nan 0.000 0.466 122 G N 1.540 110.355 108.800 0.027 0.000 2.418 122 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.217 122 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.217 122 G C 1.432 176.322 174.900 -0.018 0.000 1.158 122 G CA 0.945 46.089 45.100 0.074 0.000 0.771 122 G HN 0.468 nan 8.290 nan 0.000 0.545 123 L N 0.804 121.857 121.223 -0.283 0.000 2.056 123 L HA 0.071 4.410 4.340 -0.002 0.000 0.207 123 L C 2.924 179.558 176.870 -0.392 0.000 1.078 123 L CA 1.259 55.703 54.840 -0.661 0.000 0.749 123 L CB -0.565 41.171 42.059 -0.538 0.000 0.901 123 L HN 0.077 nan 8.230 nan 0.000 0.433 124 V N 0.250 119.923 119.914 -0.402 0.000 2.287 124 V HA -0.257 3.862 4.120 -0.002 0.000 0.248 124 V C 2.617 178.432 176.094 -0.466 0.000 1.053 124 V CA 1.900 63.846 62.300 -0.589 0.000 1.027 124 V CB -1.675 29.479 31.823 -1.114 0.000 0.646 124 V HN 0.632 nan 8.190 nan 0.000 0.447 125 G N -0.485 108.184 108.800 -0.217 0.000 2.418 125 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.217 125 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.217 125 G C 1.700 176.768 174.900 0.280 0.000 1.158 125 G CA 0.920 46.129 45.100 0.181 0.000 0.771 125 G HN 0.636 nan 8.290 nan 0.000 0.545 126 A N -0.012 122.997 122.820 0.314 0.000 2.125 126 A HA 0.230 4.549 4.320 -0.002 0.000 0.219 126 A C 2.176 179.774 177.584 0.022 0.000 1.156 126 A CA 0.936 53.108 52.037 0.224 0.000 0.671 126 A CB -0.187 18.928 19.000 0.193 0.000 0.794 126 A HN 0.389 nan 8.150 nan 0.000 0.459 127 L N -1.142 120.046 121.223 -0.058 0.000 2.664 127 L HA 0.092 4.431 4.340 -0.002 0.000 0.233 127 L C 0.289 177.127 176.870 -0.054 0.000 1.113 127 L CA -0.183 54.612 54.840 -0.074 0.000 0.896 127 L CB -0.074 41.891 42.059 -0.157 0.000 1.163 127 L HN 0.053 nan 8.230 nan 0.000 0.497 128 T N 0.866 115.390 114.554 -0.051 0.000 2.888 128 T HA 0.026 4.375 4.350 -0.002 0.000 0.301 128 T C 1.139 175.853 174.700 0.023 0.000 1.001 128 T CA 0.253 62.364 62.100 0.018 0.000 1.147 128 T CB 1.109 70.064 68.868 0.144 0.000 0.931 128 T HN 0.189 nan 8.240 nan 0.000 0.541 129 K N 1.453 121.901 120.400 0.080 0.000 2.400 129 K HA 0.132 4.451 4.320 -0.002 0.000 0.194 129 K C 0.206 176.875 176.600 0.114 0.000 1.033 129 K CA 0.205 56.555 56.287 0.104 0.000 1.021 129 K CB 0.496 33.052 32.500 0.092 0.000 0.808 129 K HN 0.314 nan 8.250 nan 0.000 0.505 130 V N 2.337 122.334 119.914 0.138 0.000 2.364 130 V HA -0.010 4.109 4.120 -0.002 0.000 0.272 130 V C 0.727 176.887 176.094 0.110 0.000 1.036 130 V CA -0.433 61.929 62.300 0.104 0.000 0.880 130 V CB 0.567 32.432 31.823 0.070 0.000 0.991 130 V HN 0.175 nan 8.190 nan 0.000 0.460 131 Y N 3.903 124.196 120.300 -0.011 0.000 2.069 131 Y HA -0.280 4.269 4.550 -0.002 0.000 0.278 131 Y C 2.569 178.503 175.900 0.057 0.000 1.175 131 Y CA 2.232 60.318 58.100 -0.025 0.000 1.134 131 Y CB -0.408 38.117 38.460 0.108 0.000 0.965 131 Y HN 0.621 nan 8.280 nan 0.000 0.498 132 S N -0.855 114.969 115.700 0.206 0.000 2.370 132 S HA -0.216 4.253 4.470 -0.002 0.000 0.226 132 S C 1.801 176.569 174.600 0.280 0.000 1.033 132 S CA 1.432 59.732 58.200 0.167 0.000 1.011 132 S CB -0.582 62.572 63.200 -0.077 0.000 0.852 132 S HN 0.490 nan 8.310 nan 0.000 0.457 133 Y N 1.812 122.236 120.300 0.208 0.000 2.352 133 Y HA 0.036 4.585 4.550 -0.002 0.000 0.292 133 Y C 2.278 178.330 175.900 0.253 0.000 1.136 133 Y CA 0.167 58.374 58.100 0.178 0.000 1.227 133 Y CB -0.646 37.927 38.460 0.189 0.000 0.991 133 Y HN 0.195 nan 8.280 nan 0.000 0.545 134 R N -1.076 119.625 120.500 0.334 0.000 2.127 134 R HA -0.178 4.161 4.340 -0.002 0.000 0.238 134 R C 1.667 178.088 176.300 0.202 0.000 1.134 134 R CA 1.659 57.881 56.100 0.203 0.000 0.975 134 R CB -0.554 29.628 30.300 -0.195 0.000 0.865 134 R HN 0.271 nan 8.270 nan 0.000 0.447 135 F N -0.730 119.439 119.950 0.364 0.000 2.615 135 F HA -0.024 4.502 4.527 -0.002 0.000 0.297 135 F C 2.132 178.116 175.800 0.306 0.000 1.124 135 F CA 0.311 58.507 58.000 0.325 0.000 1.451 135 F CB -0.127 38.969 39.000 0.159 0.000 1.103 135 F HN -0.231 nan 8.300 nan 0.000 0.569 136 V N -1.280 118.831 119.914 0.327 0.000 2.323 136 V HA -0.272 3.847 4.120 -0.002 0.000 0.244 136 V C 1.992 178.054 176.094 -0.053 0.000 1.041 136 V CA 1.617 63.958 62.300 0.068 0.000 1.025 136 V CB -0.692 31.057 31.823 -0.124 0.000 0.656 136 V HN 0.393 nan 8.190 nan 0.000 0.451 137 W N -1.071 120.309 121.300 0.133 0.000 2.358 137 W HA -0.195 4.464 4.660 -0.002 0.000 0.303 137 W C 2.453 178.962 176.519 -0.016 0.000 1.208 137 W CA 1.261 58.630 57.345 0.039 0.000 1.274 137 W CB -0.614 28.865 29.460 0.031 0.000 1.138 137 W HN 0.380 nan 8.180 nan 0.000 0.515 138 W N 1.284 122.576 121.300 -0.013 0.000 2.338 138 W HA -0.266 4.392 4.660 -0.002 0.000 0.304 138 W C 2.339 178.794 176.519 -0.107 0.000 1.212 138 W CA 3.005 60.170 57.345 -0.300 0.000 1.264 138 W CB -0.688 28.510 29.460 -0.438 0.000 1.142 138 W HN -0.127 nan 8.180 nan 0.000 0.512 139 A N 0.526 123.416 122.820 0.117 0.000 1.902 139 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 139 A C 2.024 179.477 177.584 -0.217 0.000 1.181 139 A CA 2.135 54.109 52.037 -0.106 0.000 0.623 139 A CB -1.036 18.054 19.000 0.150 0.000 0.818 139 A HN 0.430 nan 8.150 nan 0.000 0.443 140 I N -0.879 119.617 120.570 -0.122 0.000 2.252 140 I HA -0.187 3.982 4.170 -0.002 0.000 0.245 140 I C 2.798 178.843 176.117 -0.120 0.000 1.102 140 I CA 1.402 62.640 61.300 -0.103 0.000 1.385 140 I CB -0.347 37.620 38.000 -0.055 0.000 1.064 140 I HN 0.412 nan 8.210 nan 0.000 0.414 141 S N 0.415 116.024 115.700 -0.152 0.000 2.368 141 S HA -0.192 4.277 4.470 -0.002 0.000 0.225 141 S C 2.082 176.529 174.600 -0.255 0.000 1.030 141 S CA 2.305 60.400 58.200 -0.174 0.000 0.999 141 S CB -0.345 62.729 63.200 -0.210 0.000 0.844 141 S HN 0.427 nan 8.310 nan 0.000 0.459 142 T N 1.943 116.219 114.554 -0.464 0.000 2.788 142 T HA 0.039 4.388 4.350 -0.002 0.000 0.268 142 T C 2.062 176.628 174.700 -0.222 0.000 1.044 142 T CA 1.260 63.095 62.100 -0.440 0.000 1.139 142 T CB -0.662 67.737 68.868 -0.781 0.000 0.867 142 T HN 0.529 nan 8.240 nan 0.000 0.454 143 A N 1.387 124.092 122.820 -0.191 0.000 1.933 143 A HA 0.182 4.501 4.320 -0.002 0.000 0.218 143 A C 2.627 180.200 177.584 -0.020 0.000 1.175 143 A CA 1.725 53.708 52.037 -0.091 0.000 0.628 143 A CB -1.003 17.943 19.000 -0.089 0.000 0.814 143 A HN 0.504 nan 8.150 nan 0.000 0.444 144 A N -0.566 122.239 122.820 -0.025 0.000 1.902 144 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 144 A C 2.276 179.926 177.584 0.111 0.000 1.181 144 A CA 1.829 53.895 52.037 0.048 0.000 0.623 144 A CB -0.536 18.477 19.000 0.021 0.000 0.818 144 A HN 0.603 nan 8.150 nan 0.000 0.443 145 M N -0.427 119.202 119.600 0.048 0.000 2.117 145 M HA -0.087 4.392 4.480 -0.002 0.000 0.262 145 M C 1.773 178.126 176.300 0.088 0.000 1.065 145 M CA 1.592 56.948 55.300 0.092 0.000 1.114 145 M CB -0.286 32.345 32.600 0.052 0.000 1.361 145 M HN 0.411 nan 8.290 nan 0.000 0.408 146 L N -0.725 120.533 121.223 0.058 0.000 2.201 146 L HA -0.210 4.129 4.340 -0.002 0.000 0.212 146 L C 2.502 179.440 176.870 0.113 0.000 1.105 146 L CA 1.018 55.898 54.840 0.067 0.000 0.775 146 L CB -0.946 41.135 42.059 0.036 0.000 0.913 146 L HN 0.398 nan 8.230 nan 0.000 0.440 147 Y N 0.946 121.263 120.300 0.028 0.000 2.163 147 Y HA -0.206 4.343 4.550 -0.002 0.000 0.288 147 Y C 2.330 178.287 175.900 0.096 0.000 1.136 147 Y CA 1.275 59.402 58.100 0.045 0.000 1.147 147 Y CB -0.252 38.212 38.460 0.005 0.000 0.987 147 Y HN -0.026 nan 8.280 nan 0.000 0.509 148 I N 0.096 120.589 120.570 -0.128 0.000 2.127 148 I HA -0.371 3.798 4.170 -0.002 0.000 0.241 148 I C 2.414 178.378 176.117 -0.254 0.000 1.075 148 I CA 1.703 62.860 61.300 -0.238 0.000 1.334 148 I CB -0.550 37.431 38.000 -0.032 0.000 1.040 148 I HN 0.266 nan 8.210 nan 0.000 0.405 149 L N -0.803 120.343 121.223 -0.128 0.000 2.083 149 L HA -0.255 4.084 4.340 -0.002 0.000 0.209 149 L C 2.668 179.540 176.870 0.004 0.000 1.083 149 L CA 1.415 56.190 54.840 -0.109 0.000 0.752 149 L CB -0.800 41.229 42.059 -0.050 0.000 0.899 149 L HN 0.282 nan 8.230 nan 0.000 0.433 150 Y N 0.437 120.708 120.300 -0.048 0.000 2.145 150 Y HA -0.239 4.310 4.550 -0.002 0.000 0.286 150 Y C 2.449 178.410 175.900 0.101 0.000 1.145 150 Y CA 1.691 59.853 58.100 0.103 0.000 1.148 150 Y CB -0.232 38.228 38.460 0.000 0.000 0.981 150 Y HN -0.182 nan 8.280 nan 0.000 0.507 151 V N 0.527 120.408 119.914 -0.055 0.000 2.343 151 V HA -0.328 3.790 4.120 -0.002 0.000 0.247 151 V C 2.436 178.420 176.094 -0.184 0.000 1.051 151 V CA 2.022 64.241 62.300 -0.134 0.000 1.036 151 V CB -0.716 30.908 31.823 -0.331 0.000 0.654 151 V HN 0.460 nan 8.190 nan 0.000 0.451 152 L N -1.674 119.357 121.223 -0.320 0.000 2.093 152 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 152 L C 2.326 179.215 176.870 0.031 0.000 1.085 152 L CA 1.726 56.366 54.840 -0.334 0.000 0.755 152 L CB -0.494 41.357 42.059 -0.347 0.000 0.904 152 L HN 0.348 nan 8.230 nan 0.000 0.435 153 F N -0.409 119.450 119.950 -0.151 0.000 2.179 153 F HA -0.087 4.438 4.527 -0.002 0.000 0.292 153 F C 2.050 177.668 175.800 -0.304 0.000 1.089 153 F CA 1.285 59.159 58.000 -0.211 0.000 1.295 153 F CB -0.143 38.698 39.000 -0.265 0.000 1.041 153 F HN -0.162 nan 8.300 nan 0.000 0.487 154 F N -0.271 119.523 119.950 -0.259 0.000 2.188 154 F HA 0.155 4.680 4.527 -0.002 0.000 0.289 154 F C 2.596 178.294 175.800 -0.171 0.000 1.082 154 F CA 1.253 59.048 58.000 -0.341 0.000 1.282 154 F CB -1.241 37.395 39.000 -0.607 0.000 1.060 154 F HN -0.029 nan 8.300 nan 0.000 0.493 155 G N -0.111 108.753 108.800 0.106 0.000 2.464 155 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.214 155 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.214 155 G C 1.539 176.563 174.900 0.208 0.000 1.218 155 G CA 0.640 45.843 45.100 0.172 0.000 0.794 155 G HN 0.123 nan 8.290 nan 0.000 0.542 156 F N 1.691 121.599 119.950 -0.070 0.000 2.046 156 F HA -0.076 4.450 4.527 -0.002 0.000 0.297 156 F C 3.201 178.862 175.800 -0.231 0.000 1.123 156 F CA 1.603 59.485 58.000 -0.197 0.000 1.199 156 F CB -1.223 37.672 39.000 -0.175 0.000 0.972 156 F HN 0.064 nan 8.300 nan 0.000 0.474 157 T N -1.020 113.691 114.554 0.263 0.000 2.680 157 T HA -0.288 4.061 4.350 -0.002 0.000 0.268 157 T C 2.325 177.019 174.700 -0.009 0.000 1.033 157 T CA 1.825 64.068 62.100 0.238 0.000 1.152 157 T CB -0.701 68.129 68.868 -0.062 0.000 0.859 157 T HN 0.261 nan 8.240 nan 0.000 0.452 158 S N 0.378 116.045 115.700 -0.056 0.000 2.355 158 S HA -0.131 4.337 4.470 -0.002 0.000 0.222 158 S C 2.071 176.618 174.600 -0.088 0.000 1.031 158 S CA 1.630 59.790 58.200 -0.066 0.000 0.993 158 S CB -0.256 62.921 63.200 -0.038 0.000 0.859 158 S HN 0.346 nan 8.310 nan 0.000 0.453 159 K N 1.616 121.937 120.400 -0.131 0.000 2.103 159 K HA 0.100 4.419 4.320 -0.002 0.000 0.207 159 K C 1.666 178.137 176.600 -0.216 0.000 1.048 159 K CA 1.432 57.600 56.287 -0.199 0.000 0.930 159 K CB -0.737 31.567 32.500 -0.327 0.000 0.716 159 K HN 0.351 nan 8.250 nan 0.000 0.444 160 A N 1.006 123.679 122.820 -0.245 0.000 2.239 160 A HA -0.102 4.217 4.320 -0.002 0.000 0.209 160 A C 1.682 179.215 177.584 -0.085 0.000 1.171 160 A CA 1.167 53.088 52.037 -0.192 0.000 0.768 160 A CB -0.717 18.193 19.000 -0.150 0.000 0.790 160 A HN 0.640 nan 8.150 nan 0.000 0.478 161 E N 0.279 120.430 120.200 -0.081 0.000 2.216 161 E HA -0.128 4.221 4.350 -0.002 0.000 0.192 161 E C 1.511 178.079 176.600 -0.052 0.000 0.988 161 E CA 1.370 57.737 56.400 -0.055 0.000 0.834 161 E CB -0.321 29.347 29.700 -0.053 0.000 0.772 161 E HN 0.575 nan 8.360 nan 0.000 0.479 162 S N -0.484 115.176 115.700 -0.067 0.000 2.558 162 S HA 0.142 4.611 4.470 -0.002 0.000 0.217 162 S C 0.764 175.333 174.600 -0.051 0.000 0.975 162 S CA -0.312 57.854 58.200 -0.056 0.000 0.912 162 S CB -0.071 63.091 63.200 -0.064 0.000 0.776 162 S HN 0.027 nan 8.310 nan 0.000 0.526 163 M N 1.813 121.379 119.600 -0.056 0.000 2.219 163 M HA 0.446 4.924 4.480 -0.002 0.000 0.280 163 M C 0.498 176.783 176.300 -0.026 0.000 1.189 163 M CA -0.436 54.838 55.300 -0.043 0.000 1.010 163 M CB 0.457 33.026 32.600 -0.052 0.000 1.422 163 M HN -0.069 nan 8.290 nan 0.000 0.504 164 R N 0.680 121.169 120.500 -0.017 0.000 2.459 164 R HA 0.290 4.629 4.340 -0.002 0.000 0.281 164 R C -1.817 174.477 176.300 -0.009 0.000 1.050 164 R CA -1.850 54.243 56.100 -0.012 0.000 1.055 164 R CB -0.426 29.870 30.300 -0.007 0.000 1.045 164 R HN 0.383 nan 8.270 nan 0.000 0.495 165 P HA -0.304 nan 4.420 nan 0.000 0.219 165 P C 0.938 178.234 177.300 -0.008 0.000 1.161 165 P CA 2.015 65.109 63.100 -0.009 0.000 0.909 165 P CB 0.174 31.867 31.700 -0.012 0.000 0.793 166 E N -0.926 119.269 120.200 -0.008 0.000 2.065 166 E HA -0.189 4.159 4.350 -0.002 0.000 0.201 166 E C 1.770 178.364 176.600 -0.010 0.000 1.016 166 E CA 1.743 58.137 56.400 -0.009 0.000 0.818 166 E CB -1.412 28.285 29.700 -0.005 0.000 0.749 166 E HN 0.055 nan 8.360 nan 0.000 0.453 167 V N 1.347 121.258 119.914 -0.006 0.000 2.379 167 V HA -0.164 3.955 4.120 -0.002 0.000 0.245 167 V C 2.549 178.661 176.094 0.030 0.000 1.044 167 V CA 1.648 63.944 62.300 -0.006 0.000 1.036 167 V CB -0.666 31.150 31.823 -0.012 0.000 0.664 167 V HN 0.513 nan 8.190 nan 0.000 0.453 168 A N -0.565 122.274 122.820 0.031 0.000 1.930 168 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 168 A C 2.548 180.177 177.584 0.076 0.000 1.175 168 A CA 2.091 54.175 52.037 0.077 0.000 0.627 168 A CB -0.655 18.365 19.000 0.034 0.000 0.815 168 A HN 0.476 nan 8.150 nan 0.000 0.443 169 S N -0.906 114.806 115.700 0.019 0.000 2.355 169 S HA -0.134 4.335 4.470 -0.002 0.000 0.222 169 S C 2.061 176.639 174.600 -0.036 0.000 1.031 169 S CA 2.176 60.367 58.200 -0.015 0.000 0.993 169 S CB -0.575 62.612 63.200 -0.022 0.000 0.859 169 S HN 0.589 nan 8.310 nan 0.000 0.453 170 T N 1.571 116.107 114.554 -0.030 0.000 2.821 170 T HA -0.033 4.316 4.350 -0.002 0.000 0.267 170 T C 1.344 176.001 174.700 -0.072 0.000 1.046 170 T CA 1.368 63.424 62.100 -0.073 0.000 1.139 170 T CB -0.495 68.317 68.868 -0.093 0.000 0.871 170 T HN 0.542 nan 8.240 nan 0.000 0.454 171 F N 2.245 122.124 119.950 -0.118 0.000 2.134 171 F HA -0.001 4.525 4.527 -0.002 0.000 0.299 171 F C 2.031 177.785 175.800 -0.076 0.000 1.097 171 F CA 1.115 59.060 58.000 -0.093 0.000 1.264 171 F CB -0.310 38.659 39.000 -0.051 0.000 1.001 171 F HN -0.026 nan 8.300 nan 0.000 0.479 172 K N 0.020 120.178 120.400 -0.403 0.000 2.063 172 K HA -0.144 4.175 4.320 -0.002 0.000 0.208 172 K C 2.058 178.450 176.600 -0.347 0.000 1.048 172 K CA 1.751 57.768 56.287 -0.451 0.000 0.928 172 K CB -0.586 31.791 32.500 -0.204 0.000 0.713 172 K HN 0.208 nan 8.250 nan 0.000 0.442 173 V N 1.888 121.660 119.914 -0.237 0.000 2.295 173 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 173 V C 2.236 178.206 176.094 -0.206 0.000 1.049 173 V CA 1.679 63.871 62.300 -0.180 0.000 1.024 173 V CB -0.454 31.284 31.823 -0.142 0.000 0.648 173 V HN 0.281 nan 8.190 nan 0.000 0.447 174 L N -0.336 120.720 121.223 -0.279 0.000 2.083 174 L HA -0.188 4.151 4.340 -0.002 0.000 0.209 174 L C 2.753 179.516 176.870 -0.179 0.000 1.083 174 L CA 1.866 56.530 54.840 -0.294 0.000 0.752 174 L CB -0.670 41.114 42.059 -0.459 0.000 0.899 174 L HN 0.301 nan 8.230 nan 0.000 0.433 175 R N 0.492 120.758 120.500 -0.391 0.000 2.073 175 R HA -0.171 4.168 4.340 -0.002 0.000 0.234 175 R C 2.095 178.266 176.300 -0.215 0.000 1.134 175 R CA 1.855 57.716 56.100 -0.398 0.000 0.952 175 R CB -0.147 29.674 30.300 -0.798 0.000 0.850 175 R HN 0.369 nan 8.270 nan 0.000 0.433 176 N N 0.344 118.930 118.700 -0.191 0.000 2.084 176 N HA -0.139 4.600 4.740 -0.002 0.000 0.190 176 N C 1.854 177.335 175.510 -0.048 0.000 1.030 176 N CA 1.497 54.487 53.050 -0.099 0.000 0.849 176 N CB -0.505 37.930 38.487 -0.086 0.000 1.012 176 N HN 0.054 nan 8.380 nan 0.000 0.423 177 V N 0.998 120.900 119.914 -0.021 0.000 2.332 177 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 177 V C 2.180 178.341 176.094 0.111 0.000 1.055 177 V CA 1.906 64.244 62.300 0.064 0.000 1.038 177 V CB -1.047 30.843 31.823 0.112 0.000 0.651 177 V HN 0.366 nan 8.190 nan 0.000 0.450 178 T N 0.018 114.612 114.554 0.067 0.000 2.674 178 T HA -0.175 4.174 4.350 -0.002 0.000 0.265 178 T C 1.972 176.588 174.700 -0.141 0.000 1.039 178 T CA 1.753 63.807 62.100 -0.076 0.000 1.150 178 T CB -0.318 68.373 68.868 -0.295 0.000 0.864 178 T HN 0.272 nan 8.240 nan 0.000 0.427 179 V N 1.190 121.020 119.914 -0.140 0.000 2.332 179 V HA -0.154 3.965 4.120 -0.002 0.000 0.248 179 V C 2.657 178.762 176.094 0.019 0.000 1.055 179 V CA 1.373 63.617 62.300 -0.094 0.000 1.038 179 V CB -0.674 31.073 31.823 -0.126 0.000 0.651 179 V HN 0.309 nan 8.190 nan 0.000 0.450 180 V N -0.465 119.470 119.914 0.035 0.000 2.307 180 V HA -0.216 3.903 4.120 -0.002 0.000 0.245 180 V C 2.230 178.408 176.094 0.140 0.000 1.045 180 V CA 1.893 64.231 62.300 0.064 0.000 1.024 180 V CB -0.417 31.432 31.823 0.043 0.000 0.651 180 V HN 0.424 nan 8.190 nan 0.000 0.449 181 L N -1.906 119.447 121.223 0.216 0.000 2.005 181 L HA -0.147 4.192 4.340 -0.002 0.000 0.207 181 L C 2.475 179.633 176.870 0.480 0.000 1.072 181 L CA 1.748 56.775 54.840 0.312 0.000 0.744 181 L CB -0.617 41.667 42.059 0.377 0.000 0.895 181 L HN 0.369 nan 8.230 nan 0.000 0.433 182 W N 0.602 121.999 121.300 0.163 0.000 2.342 182 W HA -0.205 4.454 4.660 -0.001 0.000 0.297 182 W C 3.115 179.727 176.519 0.156 0.000 1.213 182 W CA 1.507 58.926 57.345 0.123 0.000 1.251 182 W CB -1.133 28.297 29.460 -0.050 0.000 1.136 182 W HN 0.279 nan 8.180 nan 0.000 0.526 183 S N -0.312 115.581 115.700 0.321 0.000 2.442 183 S HA -0.067 4.402 4.470 -0.002 0.000 0.236 183 S C 1.897 176.616 174.600 0.199 0.000 1.007 183 S CA 1.148 59.470 58.200 0.202 0.000 0.965 183 S CB -0.686 62.585 63.200 0.117 0.000 0.773 183 S HN 0.125 nan 8.310 nan 0.000 0.504 184 A N 0.379 123.322 122.820 0.205 0.000 1.970 184 A HA 0.172 4.491 4.320 -0.002 0.000 0.216 184 A C 1.848 179.510 177.584 0.129 0.000 1.170 184 A CA 0.763 52.868 52.037 0.113 0.000 0.645 184 A CB -0.944 18.061 19.000 0.008 0.000 0.816 184 A HN 0.553 nan 8.150 nan 0.000 0.447 185 Y N 0.840 121.212 120.300 0.121 0.000 2.165 185 Y HA -0.153 4.396 4.550 -0.002 0.000 0.286 185 Y C 0.003 176.098 175.900 0.326 0.000 1.155 185 Y CA 2.217 60.437 58.100 0.200 0.000 1.164 185 Y CB -1.296 37.142 38.460 -0.037 0.000 0.978 185 Y HN 0.357 nan 8.280 nan 0.000 0.513 186 P HA -0.114 nan 4.420 nan 0.000 0.218 186 P C 1.648 179.374 177.300 0.711 0.000 1.149 186 P CA 1.527 64.955 63.100 0.547 0.000 0.817 186 P CB 0.034 31.881 31.700 0.246 0.000 0.785 187 V N 0.291 120.467 119.914 0.438 0.000 2.323 187 V HA -0.158 3.961 4.120 -0.002 0.000 0.244 187 V C 2.859 179.100 176.094 0.244 0.000 1.041 187 V CA 1.483 63.973 62.300 0.316 0.000 1.025 187 V CB -1.120 30.812 31.823 0.182 0.000 0.656 187 V HN -0.071 nan 8.190 nan 0.000 0.451 188 V N -1.155 118.857 119.914 0.164 0.000 2.332 188 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 188 V C 2.002 178.199 176.094 0.171 0.000 1.055 188 V CA 2.402 64.687 62.300 -0.025 0.000 1.038 188 V CB -0.751 30.799 31.823 -0.455 0.000 0.651 188 V HN 0.758 nan 8.190 nan 0.000 0.450 189 W N 0.093 121.563 121.300 0.283 0.000 2.355 189 W HA -0.205 4.454 4.660 -0.002 0.000 0.309 189 W C 2.264 178.911 176.519 0.212 0.000 1.206 189 W CA 1.673 59.262 57.345 0.406 0.000 1.284 189 W CB -0.245 29.584 29.460 0.615 0.000 1.145 189 W HN 0.182 nan 8.180 nan 0.000 0.502 190 L N 1.397 122.969 121.223 0.582 0.000 2.042 190 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 190 L C 2.185 179.158 176.870 0.172 0.000 1.076 190 L CA 2.378 57.369 54.840 0.251 0.000 0.749 190 L CB -0.895 41.157 42.059 -0.013 0.000 0.893 190 L HN 0.331 nan 8.230 nan 0.000 0.432 191 I N -4.188 116.459 120.570 0.128 0.000 3.860 191 I HA 0.369 4.538 4.170 -0.002 0.000 0.319 191 I C 1.206 177.354 176.117 0.050 0.000 1.279 191 I CA 0.229 61.573 61.300 0.072 0.000 1.220 191 I CB -0.663 37.360 38.000 0.038 0.000 1.027 191 I HN 0.115 nan 8.210 nan 0.000 0.428 192 G N 0.755 109.578 108.800 0.039 0.000 2.641 192 G HA2 0.212 4.171 3.960 -0.002 0.000 0.239 192 G HA3 0.212 4.171 3.960 -0.002 0.000 0.239 192 G C 0.567 175.470 174.900 0.006 0.000 1.402 192 G CA 0.121 45.226 45.100 0.009 0.000 1.046 192 G HN 0.131 nan 8.290 nan 0.000 0.565 193 S N -0.221 115.486 115.700 0.013 0.000 2.419 193 S HA -0.106 4.363 4.470 -0.002 0.000 0.235 193 S C 2.121 176.706 174.600 -0.024 0.000 1.019 193 S CA 1.784 59.994 58.200 0.017 0.000 0.982 193 S CB -0.161 63.069 63.200 0.051 0.000 0.789 193 S HN 0.563 nan 8.310 nan 0.000 0.490 194 E N 0.337 120.385 120.200 -0.253 0.000 2.299 194 E HA 0.165 4.513 4.350 -0.002 0.000 0.193 194 E C 1.623 177.715 176.600 -0.846 0.000 0.998 194 E CA 0.715 56.707 56.400 -0.680 0.000 0.851 194 E CB -0.246 28.527 29.700 -1.544 0.000 0.795 194 E HN 0.469 nan 8.360 nan 0.000 0.492 195 G N -0.283 108.256 108.800 -0.436 0.000 2.887 195 G HA2 0.341 4.300 3.960 -0.002 0.000 0.210 195 G HA3 0.341 4.300 3.960 -0.002 0.000 0.210 195 G C 1.147 176.267 174.900 0.368 0.000 1.964 195 G CA 0.122 45.167 45.100 -0.092 0.000 0.738 195 G HN 0.197 nan 8.290 nan 0.000 0.790 196 A N -0.433 122.601 122.820 0.356 0.000 2.119 196 A HA 0.387 4.706 4.320 -0.002 0.000 0.217 196 A C 2.031 179.758 177.584 0.238 0.000 1.153 196 A CA 1.705 53.922 52.037 0.302 0.000 0.692 196 A CB -0.907 18.178 19.000 0.142 0.000 0.799 196 A HN 2.159 nan 8.150 nan 0.000 0.458 197 G N -0.950 107.956 108.800 0.177 0.000 2.249 197 G HA2 -0.292 3.666 3.960 -0.002 0.000 0.273 197 G HA3 -0.292 3.666 3.960 -0.002 0.000 0.273 197 G C 0.640 175.585 174.900 0.074 0.000 1.036 197 G CA 0.697 45.865 45.100 0.115 0.000 0.824 197 G HN 0.481 nan 8.290 nan 0.000 0.504 198 I N -0.777 119.830 120.570 0.062 0.000 2.296 198 I HA 0.035 4.204 4.170 -0.002 0.000 0.242 198 I C 1.419 177.548 176.117 0.020 0.000 1.087 198 I CA 0.590 61.912 61.300 0.037 0.000 1.393 198 I CB -0.072 37.945 38.000 0.029 0.000 1.093 198 I HN 0.075 nan 8.210 nan 0.000 0.421 199 V N 4.049 123.969 119.914 0.011 0.000 2.488 199 V HA 0.165 4.284 4.120 -0.002 0.000 0.277 199 V C -1.959 174.137 176.094 0.004 0.000 1.046 199 V CA -1.522 60.774 62.300 -0.007 0.000 0.986 199 V CB 0.236 32.038 31.823 -0.035 0.000 0.989 199 V HN 0.122 nan 8.190 nan 0.000 0.475 200 P HA 0.033 nan 4.420 nan 0.000 0.269 200 P C 0.788 178.112 177.300 0.041 0.000 1.209 200 P CA -0.365 62.750 63.100 0.026 0.000 0.776 200 P CB 1.175 32.892 31.700 0.029 0.000 0.876 201 L N 3.661 124.924 121.223 0.067 0.000 2.129 201 L HA -0.256 4.083 4.340 -0.002 0.000 0.212 201 L C 2.164 179.120 176.870 0.143 0.000 1.087 201 L CA 2.469 57.380 54.840 0.117 0.000 0.757 201 L CB -1.539 40.604 42.059 0.139 0.000 0.896 201 L HN 0.553 nan 8.230 nan 0.000 0.434 202 N N -1.409 117.374 118.700 0.137 0.000 2.142 202 N HA -0.193 4.546 4.740 -0.002 0.000 0.186 202 N C 1.710 177.297 175.510 0.129 0.000 1.023 202 N CA 1.467 54.638 53.050 0.202 0.000 0.852 202 N CB -0.370 38.237 38.487 0.200 0.000 0.998 202 N HN 0.245 nan 8.380 nan 0.000 0.424 203 I N 1.381 121.966 120.570 0.026 0.000 2.286 203 I HA -0.153 4.016 4.170 -0.002 0.000 0.245 203 I C 2.572 178.598 176.117 -0.152 0.000 1.104 203 I CA 1.125 62.364 61.300 -0.102 0.000 1.397 203 I CB -1.328 36.627 38.000 -0.075 0.000 1.072 203 I HN 0.458 nan 8.210 nan 0.000 0.417 204 E N 0.924 121.075 120.200 -0.082 0.000 2.085 204 E HA -0.222 4.127 4.350 -0.002 0.000 0.194 204 E C 1.972 178.525 176.600 -0.078 0.000 0.994 204 E CA 2.074 58.395 56.400 -0.132 0.000 0.801 204 E CB 0.076 29.754 29.700 -0.036 0.000 0.743 204 E HN 0.357 nan 8.360 nan 0.000 0.453 205 T N 1.465 116.057 114.554 0.063 0.000 2.821 205 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 205 T C 1.740 176.472 174.700 0.054 0.000 1.046 205 T CA 1.131 63.327 62.100 0.159 0.000 1.139 205 T CB -0.256 68.733 68.868 0.203 0.000 0.871 205 T HN 0.199 nan 8.240 nan 0.000 0.454 206 L N 1.052 122.117 121.223 -0.264 0.000 2.046 206 L HA 0.055 4.394 4.340 -0.002 0.000 0.208 206 L C 2.064 178.733 176.870 -0.335 0.000 1.077 206 L CA 1.611 56.069 54.840 -0.637 0.000 0.747 206 L CB -0.798 40.523 42.059 -1.229 0.000 0.896 206 L HN 0.229 nan 8.230 nan 0.000 0.432 207 L N -1.577 119.475 121.223 -0.285 0.000 2.017 207 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 207 L C 2.510 179.289 176.870 -0.152 0.000 1.073 207 L CA 1.285 55.967 54.840 -0.264 0.000 0.745 207 L CB -0.759 41.083 42.059 -0.362 0.000 0.894 207 L HN 0.208 nan 8.230 nan 0.000 0.432 208 F N -0.656 119.266 119.950 -0.047 0.000 2.171 208 F HA -0.230 4.296 4.527 -0.002 0.000 0.300 208 F C 2.549 178.436 175.800 0.145 0.000 1.090 208 F CA 1.123 59.146 58.000 0.040 0.000 1.293 208 F CB -0.556 38.554 39.000 0.184 0.000 1.013 208 F HN 0.078 nan 8.300 nan 0.000 0.486 209 M N -0.263 119.535 119.600 0.331 0.000 2.132 209 M HA -0.144 4.335 4.480 -0.002 0.000 0.263 209 M C 2.028 178.406 176.300 0.130 0.000 1.065 209 M CA 1.537 57.005 55.300 0.279 0.000 1.122 209 M CB -0.542 32.202 32.600 0.241 0.000 1.365 209 M HN 0.018 nan 8.290 nan 0.000 0.411 210 V N 1.132 121.073 119.914 0.043 0.000 2.343 210 V HA -0.281 3.838 4.120 -0.002 0.000 0.247 210 V C 2.552 178.678 176.094 0.053 0.000 1.051 210 V CA 1.443 63.749 62.300 0.010 0.000 1.036 210 V CB -0.727 31.058 31.823 -0.063 0.000 0.654 210 V HN 0.477 nan 8.190 nan 0.000 0.451 211 L N -0.472 120.782 121.223 0.051 0.000 2.027 211 L HA -0.137 4.202 4.340 -0.002 0.000 0.206 211 L C 2.430 179.442 176.870 0.237 0.000 1.074 211 L CA 1.510 56.391 54.840 0.067 0.000 0.745 211 L CB -0.733 41.190 42.059 -0.227 0.000 0.898 211 L HN 0.311 nan 8.230 nan 0.000 0.433 212 D N -0.101 120.489 120.400 0.316 0.000 2.084 212 D HA -0.159 4.480 4.640 -0.002 0.000 0.194 212 D C 2.331 178.769 176.300 0.229 0.000 0.990 212 D CA 1.295 55.510 54.000 0.357 0.000 0.826 212 D CB -0.292 40.790 40.800 0.470 0.000 0.971 212 D HN 0.066 nan 8.370 nan 0.000 0.453 213 V N 0.949 120.954 119.914 0.151 0.000 2.332 213 V HA -0.228 3.891 4.120 -0.002 0.000 0.248 213 V C 2.543 178.727 176.094 0.150 0.000 1.055 213 V CA 1.756 64.121 62.300 0.108 0.000 1.038 213 V CB -0.553 31.299 31.823 0.048 0.000 0.651 213 V HN 0.126 nan 8.190 nan 0.000 0.450 214 S N 0.180 115.970 115.700 0.151 0.000 2.368 214 S HA -0.115 4.353 4.470 -0.002 0.000 0.224 214 S C 2.113 176.849 174.600 0.227 0.000 1.029 214 S CA 1.365 59.665 58.200 0.167 0.000 0.988 214 S CB -0.420 62.862 63.200 0.137 0.000 0.838 214 S HN 0.657 nan 8.310 nan 0.000 0.462 215 A N 0.788 123.753 122.820 0.241 0.000 2.119 215 A HA 0.050 4.369 4.320 -0.002 0.000 0.216 215 A C 1.939 179.637 177.584 0.189 0.000 1.152 215 A CA 0.963 53.154 52.037 0.256 0.000 0.708 215 A CB -0.054 19.096 19.000 0.250 0.000 0.805 215 A HN 0.415 nan 8.150 nan 0.000 0.460 216 K N -1.407 119.121 120.400 0.215 0.000 2.313 216 K HA 0.170 4.489 4.320 -0.002 0.000 0.215 216 K C 1.686 178.503 176.600 0.361 0.000 1.109 216 K CA 0.816 57.238 56.287 0.224 0.000 0.895 216 K CB -0.038 32.591 32.500 0.214 0.000 1.234 216 K HN 0.138 nan 8.250 nan 0.000 0.463 217 V N 1.308 121.426 119.914 0.341 0.000 2.453 217 V HA -0.098 4.021 4.120 -0.002 0.000 0.247 217 V C 2.250 178.578 176.094 0.390 0.000 1.048 217 V CA 2.172 64.720 62.300 0.413 0.000 1.049 217 V CB -0.734 31.211 31.823 0.203 0.000 0.672 217 V HN 0.521 nan 8.190 nan 0.000 0.457 218 G N -0.437 108.535 108.800 0.287 0.000 2.433 218 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.216 218 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.216 218 G C 1.567 176.627 174.900 0.266 0.000 1.186 218 G CA 1.031 46.273 45.100 0.237 0.000 0.779 218 G HN 0.454 nan 8.290 nan 0.000 0.543 219 F N 2.493 122.521 119.950 0.129 0.000 2.095 219 F HA -0.012 4.514 4.527 -0.002 0.000 0.298 219 F C 2.577 178.399 175.800 0.036 0.000 1.104 219 F CA 1.778 59.827 58.000 0.082 0.000 1.232 219 F CB -0.558 38.507 39.000 0.109 0.000 0.987 219 F HN 0.122 nan 8.300 nan 0.000 0.475 220 G N 0.869 109.908 108.800 0.397 0.000 2.459 220 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.217 220 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.217 220 G C 1.799 176.669 174.900 -0.050 0.000 1.183 220 G CA 1.235 46.349 45.100 0.023 0.000 0.776 220 G HN 0.447 nan 8.290 nan 0.000 0.552 221 L N 0.135 121.527 121.223 0.282 0.000 2.012 221 L HA -0.102 4.237 4.340 -0.002 0.000 0.210 221 L C 2.924 179.843 176.870 0.083 0.000 1.073 221 L CA 0.955 55.966 54.840 0.284 0.000 0.748 221 L CB -0.432 41.799 42.059 0.288 0.000 0.891 221 L HN 0.217 nan 8.230 nan 0.000 0.431 222 I N -0.606 119.967 120.570 0.006 0.000 2.179 222 I HA -0.316 3.853 4.170 -0.002 0.000 0.242 222 I C 2.522 178.531 176.117 -0.181 0.000 1.088 222 I CA 1.146 62.394 61.300 -0.086 0.000 1.357 222 I CB -0.276 37.643 38.000 -0.135 0.000 1.051 222 I HN 0.242 nan 8.210 nan 0.000 0.409 223 L N 1.038 122.085 121.223 -0.293 0.000 1.994 223 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 223 L C 2.249 178.905 176.870 -0.357 0.000 1.071 223 L CA 1.917 56.525 54.840 -0.386 0.000 0.745 223 L CB -0.580 41.203 42.059 -0.460 0.000 0.892 223 L HN 0.119 nan 8.230 nan 0.000 0.431 224 L N -0.113 120.895 121.223 -0.357 0.000 2.275 224 L HA -0.104 4.235 4.340 -0.002 0.000 0.215 224 L C 2.477 179.263 176.870 -0.140 0.000 1.119 224 L CA 1.183 55.767 54.840 -0.426 0.000 0.790 224 L CB -0.611 41.118 42.059 -0.550 0.000 0.919 224 L HN 0.443 nan 8.230 nan 0.000 0.443 225 R N -0.069 120.412 120.500 -0.032 0.000 2.317 225 R HA 0.107 4.446 4.340 -0.002 0.000 0.208 225 R C 1.015 177.344 176.300 0.048 0.000 0.914 225 R CA 0.172 56.313 56.100 0.068 0.000 1.060 225 R CB -0.167 30.195 30.300 0.104 0.000 1.015 225 R HN 0.253 nan 8.270 nan 0.000 0.498 226 S N 0.303 115.989 115.700 -0.024 0.000 2.645 226 S HA 0.222 4.691 4.470 -0.002 0.000 0.266 226 S C 0.726 175.375 174.600 0.082 0.000 1.258 226 S CA -0.840 57.352 58.200 -0.013 0.000 0.990 226 S CB 1.956 65.097 63.200 -0.098 0.000 0.967 226 S HN 0.248 nan 8.310 nan 0.000 0.556 227 R N 0.331 120.890 120.500 0.098 0.000 2.280 227 R HA 0.370 4.709 4.340 -0.002 0.000 0.195 227 R C 2.043 178.478 176.300 0.225 0.000 0.935 227 R CA 0.917 57.151 56.100 0.223 0.000 1.033 227 R CB -1.021 29.322 30.300 0.070 0.000 0.964 227 R HN 0.820 nan 8.270 nan 0.000 0.489 228 A N 1.031 123.876 122.820 0.041 0.000 2.125 228 A HA -0.087 4.232 4.320 -0.002 0.000 0.219 228 A C 1.868 179.385 177.584 -0.112 0.000 1.156 228 A CA 1.348 53.365 52.037 -0.034 0.000 0.671 228 A CB -0.826 18.110 19.000 -0.108 0.000 0.794 228 A HN 0.539 nan 8.150 nan 0.000 0.459 229 I N -5.059 115.387 120.570 -0.206 0.000 3.111 229 I HA 0.163 4.332 4.170 -0.002 0.000 0.272 229 I C 0.032 176.122 176.117 -0.045 0.000 1.268 229 I CA -0.114 60.977 61.300 -0.349 0.000 1.467 229 I CB -0.270 37.425 38.000 -0.509 0.000 1.087 229 I HN 0.049 nan 8.210 nan 0.000 0.467 230 F N 2.955 122.944 119.950 0.066 0.000 2.456 230 F HA 0.523 5.049 4.527 -0.002 0.000 0.358 230 F C 1.526 177.380 175.800 0.090 0.000 1.095 230 F CA -0.131 57.923 58.000 0.091 0.000 1.216 230 F CB 0.716 39.747 39.000 0.052 0.000 1.125 230 F HN -0.043 nan 8.300 nan 0.000 0.549 231 G N 0.000 108.938 108.800 0.231 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 231 G CA 0.000 45.191 45.100 0.152 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925