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 3gkf_1_D DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XXRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.914 174.900 0.023 0.000 0.946 10 G CA 0.000 45.117 45.100 0.029 0.000 0.502 11 K N 0.676 121.108 120.400 0.053 0.000 2.164 11 K HA 0.504 4.824 4.320 -0.000 0.000 0.258 11 K C -1.564 175.055 176.600 0.033 0.000 0.951 11 K CA -0.751 55.542 56.287 0.009 0.000 0.844 11 K CB 1.876 34.413 32.500 0.061 0.000 1.099 11 K HN 0.054 nan 8.250 nan 0.000 0.435 12 D N 2.553 122.894 120.400 -0.097 0.000 2.453 12 D HA 0.193 4.833 4.640 -0.000 0.000 0.238 12 D C -0.423 175.805 176.300 -0.121 0.000 1.088 12 D CA -0.448 53.539 54.000 -0.021 0.000 0.854 12 D CB 0.452 41.241 40.800 -0.018 0.000 1.076 12 D HN 0.357 nan 8.370 nan 0.000 0.533 13 F N 2.033 121.985 119.950 0.002 0.000 2.797 13 F HA 0.178 4.705 4.527 -0.000 0.000 0.302 13 F C 1.418 177.220 175.800 0.003 0.000 1.130 13 F CA -0.429 57.572 58.000 0.002 0.000 1.387 13 F CB 0.014 39.015 39.000 0.001 0.000 1.107 13 F HN 0.324 nan 8.300 nan 0.000 0.577 14 R N 1.353 121.938 120.500 0.142 0.000 3.188 14 R HA -0.227 4.112 4.340 -0.000 0.000 0.247 14 R C 0.687 177.042 176.300 0.093 0.000 0.918 14 R CA 0.833 56.984 56.100 0.086 0.000 0.629 14 R CB -2.152 28.177 30.300 0.048 0.000 1.087 14 R HN 0.428 nan 8.270 nan 0.000 0.462 15 T N -2.188 112.425 114.554 0.100 0.000 2.929 15 T HA -0.178 4.172 4.350 -0.000 0.000 0.271 15 T C 1.258 175.984 174.700 0.043 0.000 1.085 15 T CA 1.032 63.172 62.100 0.067 0.000 1.125 15 T CB -0.254 68.639 68.868 0.043 0.000 0.874 15 T HN 0.633 nan 8.240 nan 0.000 0.494 16 D N 0.648 121.071 120.400 0.040 0.000 2.348 16 D HA -0.068 4.572 4.640 -0.000 0.000 0.216 16 D C 0.922 177.238 176.300 0.027 0.000 0.970 16 D CA 0.414 54.431 54.000 0.028 0.000 0.889 16 D CB -0.168 40.646 40.800 0.025 0.000 0.912 16 D HN 0.424 nan 8.370 nan 0.000 0.524 17 Q N 1.150 120.970 119.800 0.032 0.000 2.339 17 Q HA 0.335 4.675 4.340 -0.000 0.000 0.268 17 Q C -2.649 173.370 176.000 0.032 0.000 1.027 17 Q CA -1.854 53.967 55.803 0.029 0.000 0.759 17 Q CB 2.538 31.293 28.738 0.027 0.000 1.244 17 Q HN 0.046 nan 8.270 nan 0.000 0.464 18 P HA 0.085 nan 4.420 nan 0.000 0.294 18 P C -1.110 176.207 177.300 0.029 0.000 1.294 18 P CA -0.527 62.590 63.100 0.029 0.000 0.827 18 P CB 1.108 32.822 31.700 0.022 0.000 0.992 19 Q N 2.537 122.356 119.800 0.032 0.000 2.315 19 Q HA 0.052 4.391 4.340 -0.000 0.000 0.289 19 Q C -0.755 175.262 176.000 0.028 0.000 1.044 19 Q CA 0.573 56.395 55.803 0.032 0.000 0.920 19 Q CB 0.405 29.164 28.738 0.035 0.000 1.214 19 Q HN 0.319 nan 8.270 nan 0.000 0.392 20 K N 3.063 123.480 120.400 0.029 0.000 2.422 20 K HA 0.364 4.684 4.320 -0.000 0.000 0.251 20 K C -1.289 175.331 176.600 0.034 0.000 0.933 20 K CA -0.873 55.431 56.287 0.028 0.000 0.798 20 K CB 1.290 33.804 32.500 0.025 0.000 1.238 20 K HN 0.618 nan 8.250 nan 0.000 0.428 21 N N 2.454 121.174 118.700 0.034 0.000 2.458 21 N HA 0.216 4.955 4.740 -0.000 0.000 0.270 21 N C -0.691 174.847 175.510 0.046 0.000 1.102 21 N CA -0.231 52.845 53.050 0.043 0.000 0.967 21 N CB 0.477 38.989 38.487 0.041 0.000 1.078 21 N HN 0.400 nan 8.380 nan 0.000 0.471 22 I N 3.868 124.472 120.570 0.057 0.000 2.517 22 I HA 0.116 4.285 4.170 -0.000 0.000 0.285 22 I C -1.516 174.645 176.117 0.074 0.000 1.106 22 I CA -1.132 60.204 61.300 0.060 0.000 1.402 22 I CB 0.035 38.075 38.000 0.068 0.000 1.399 22 I HN 0.372 nan 8.210 nan 0.000 0.535 23 P HA 0.119 nan 4.420 nan 0.000 0.272 23 P C -1.001 176.364 177.300 0.108 0.000 1.223 23 P CA -0.236 62.905 63.100 0.068 0.000 0.784 23 P CB 0.367 32.082 31.700 0.025 0.000 0.923 24 F N 1.754 121.678 119.950 -0.043 0.000 2.361 24 F HA 0.252 4.779 4.527 -0.000 0.000 0.364 24 F C 1.256 177.015 175.800 -0.069 0.000 1.117 24 F CA -0.231 57.730 58.000 -0.064 0.000 1.071 24 F CB 0.951 39.904 39.000 -0.079 0.000 1.188 24 F HN 0.297 nan 8.300 nan 0.000 0.464 25 T N 2.839 117.134 114.554 -0.430 0.000 3.044 25 T HA 0.110 4.460 4.350 -0.000 0.000 0.250 25 T C 0.667 175.168 174.700 -0.333 0.000 1.081 25 T CA -0.189 61.742 62.100 -0.282 0.000 1.040 25 T CB -0.210 68.526 68.868 -0.220 0.000 0.962 25 T HN 0.364 nan 8.240 nan 0.000 0.506 26 L N 2.933 123.810 121.223 -0.577 0.000 2.615 26 L HA 0.151 4.491 4.340 -0.000 0.000 0.284 26 L C 0.558 177.292 176.870 -0.226 0.000 1.237 26 L CA 0.017 54.603 54.840 -0.424 0.000 0.905 26 L CB -0.049 41.733 42.059 -0.460 0.000 1.149 26 L HN 0.220 nan 8.230 nan 0.000 0.499 27 K N 4.738 124.996 120.400 -0.235 0.000 2.419 27 K HA 0.250 4.569 4.320 -0.000 0.000 0.282 27 K C 1.041 177.565 176.600 -0.125 0.000 1.056 27 K CA 0.796 56.983 56.287 -0.166 0.000 1.035 27 K CB -0.193 32.200 32.500 -0.178 0.000 0.921 27 K HN 0.972 nan 8.250 nan 0.000 0.472 28 G N 3.151 111.906 108.800 -0.075 0.000 2.168 28 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.263 28 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.263 28 G C 0.365 175.249 174.900 -0.027 0.000 0.977 28 G CA 0.276 45.344 45.100 -0.053 0.000 0.659 28 G HN 0.679 nan 8.290 nan 0.000 0.533 29 C N 0.831 120.139 119.300 0.014 0.000 2.742 29 C HA 0.596 5.056 4.460 -0.000 0.000 0.283 29 C C 2.285 177.361 174.990 0.142 0.000 1.451 29 C CA 0.085 59.147 59.018 0.073 0.000 1.785 29 C CB -0.387 27.443 27.740 0.149 0.000 2.664 29 C HN 0.733 nan 8.230 nan 0.000 0.544 30 G N 0.440 109.298 108.800 0.097 0.000 2.744 30 G HA2 0.272 4.232 3.960 -0.000 0.000 0.211 30 G HA3 0.272 4.232 3.960 -0.000 0.000 0.211 30 G C 0.972 175.879 174.900 0.011 0.000 1.143 30 G CA 0.923 46.082 45.100 0.099 0.000 0.788 30 G HN 0.621 nan 8.290 nan 0.000 0.534 31 A N 0.370 123.179 122.820 -0.019 0.000 2.749 31 A HA 0.690 5.010 4.320 -0.000 0.000 0.299 31 A C 0.001 177.551 177.584 -0.057 0.000 1.105 31 A CA -0.403 51.614 52.037 -0.033 0.000 0.987 31 A CB -0.005 18.983 19.000 -0.021 0.000 1.180 31 A HN 0.196 nan 8.150 nan 0.000 0.528 32 L N -0.413 120.746 121.223 -0.106 0.000 2.333 32 L HA 0.439 4.779 4.340 -0.000 0.000 0.269 32 L C -0.057 176.735 176.870 -0.131 0.000 1.010 32 L CA -1.078 53.691 54.840 -0.118 0.000 0.818 32 L CB 1.587 43.559 42.059 -0.146 0.000 1.306 32 L HN 0.332 nan 8.230 nan 0.000 0.430 33 D N 0.088 120.444 120.400 -0.073 0.000 2.362 33 D HA -0.107 4.533 4.640 -0.000 0.000 0.238 33 D C 0.659 176.948 176.300 -0.019 0.000 1.212 33 D CA 0.303 54.293 54.000 -0.017 0.000 0.902 33 D CB 0.872 41.684 40.800 0.019 0.000 1.180 33 D HN 0.442 nan 8.370 nan 0.000 0.445 34 W N 2.185 123.414 121.300 -0.118 0.000 2.318 34 W HA -0.130 4.530 4.660 -0.000 0.000 0.313 34 W C 2.140 178.588 176.519 -0.118 0.000 1.221 34 W CA 1.947 59.215 57.345 -0.129 0.000 1.266 34 W CB -0.538 28.872 29.460 -0.083 0.000 1.150 34 W HN 0.556 nan 8.180 nan 0.000 0.496 35 G N 0.216 109.247 108.800 0.386 0.000 2.418 35 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.217 35 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.217 35 G C 1.441 176.333 174.900 -0.013 0.000 1.158 35 G CA 1.160 46.427 45.100 0.278 0.000 0.771 35 G HN 0.404 nan 8.290 nan 0.000 0.545 36 M N -0.125 119.442 119.600 -0.056 0.000 2.175 36 M HA -0.004 4.476 4.480 -0.000 0.000 0.264 36 M C 2.641 178.828 176.300 -0.188 0.000 1.063 36 M CA 1.402 56.646 55.300 -0.093 0.000 1.119 36 M CB -0.069 32.485 32.600 -0.078 0.000 1.377 36 M HN 0.225 nan 8.290 nan 0.000 0.415 37 Q N -0.987 118.596 119.800 -0.362 0.000 2.167 37 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 37 Q C 2.178 177.908 176.000 -0.450 0.000 0.970 37 Q CA 1.653 57.103 55.803 -0.587 0.000 0.855 37 Q CB -0.124 27.949 28.738 -1.109 0.000 0.911 37 Q HN 0.583 nan 8.270 nan 0.000 0.438 38 S N 0.448 115.815 115.700 -0.556 0.000 2.355 38 S HA -0.133 4.337 4.470 -0.000 0.000 0.222 38 S C 1.845 176.343 174.600 -0.168 0.000 1.031 38 S CA 0.995 58.899 58.200 -0.492 0.000 0.993 38 S CB 0.059 62.874 63.200 -0.642 0.000 0.859 38 S HN 0.275 nan 8.310 nan 0.000 0.453 39 R N 0.309 120.749 120.500 -0.100 0.000 2.081 39 R HA 0.021 4.361 4.340 -0.000 0.000 0.235 39 R C 2.373 178.683 176.300 0.016 0.000 1.131 39 R CA 1.563 57.648 56.100 -0.025 0.000 0.960 39 R CB -0.514 29.778 30.300 -0.013 0.000 0.856 39 R HN 0.408 nan 8.270 nan 0.000 0.436 40 L N 0.064 121.312 121.223 0.043 0.000 2.131 40 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 40 L C 2.252 179.257 176.870 0.224 0.000 1.092 40 L CA 1.057 55.998 54.840 0.169 0.000 0.759 40 L CB -0.261 41.903 42.059 0.175 0.000 0.903 40 L HN 0.160 nan 8.230 nan 0.000 0.435 41 S N -0.735 115.057 115.700 0.153 0.000 2.423 41 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 41 S C 2.006 176.650 174.600 0.073 0.000 1.014 41 S CA 0.741 59.022 58.200 0.135 0.000 0.965 41 S CB -0.111 63.152 63.200 0.105 0.000 0.785 41 S HN 0.348 nan 8.310 nan 0.000 0.495 42 R N 0.643 121.167 120.500 0.040 0.000 2.081 42 R HA 0.020 4.360 4.340 -0.000 0.000 0.235 42 R C 2.076 178.374 176.300 -0.004 0.000 1.131 42 R CA 1.208 57.318 56.100 0.016 0.000 0.960 42 R CB -0.413 29.889 30.300 0.002 0.000 0.856 42 R HN 0.423 nan 8.270 nan 0.000 0.436 43 I N -0.399 120.163 120.570 -0.014 0.000 2.235 43 I HA -0.132 4.037 4.170 -0.000 0.000 0.241 43 I C 0.381 176.338 176.117 -0.265 0.000 1.085 43 I CA 0.900 62.103 61.300 -0.162 0.000 1.378 43 I CB -0.056 37.814 38.000 -0.216 0.000 1.076 43 I HN -0.084 nan 8.210 nan 0.000 0.415 44 F N 1.985 121.925 119.950 -0.017 0.000 2.404 44 F HA 0.245 4.772 4.527 -0.000 0.000 0.354 44 F C 0.721 176.477 175.800 -0.073 0.000 1.122 44 F CA -0.795 57.176 58.000 -0.048 0.000 1.080 44 F CB 0.231 39.190 39.000 -0.068 0.000 1.131 44 F HN 0.003 nan 8.300 nan 0.000 0.471 45 N N 5.563 124.286 118.700 0.039 0.000 2.447 45 N HA 0.013 4.753 4.740 -0.000 0.000 0.263 45 N C -1.917 173.562 175.510 -0.052 0.000 1.226 45 N CA -1.095 51.941 53.050 -0.024 0.000 0.906 45 N CB 1.383 39.801 38.487 -0.114 0.000 1.060 45 N HN 0.221 nan 8.380 nan 0.000 0.468 46 P HA -0.097 nan 4.420 nan 0.000 0.217 46 P C 1.081 178.315 177.300 -0.110 0.000 1.150 46 P CA 1.259 64.297 63.100 -0.103 0.000 0.832 46 P CB 0.351 32.014 31.700 -0.062 0.000 0.787 47 K N -0.471 119.885 120.400 -0.075 0.000 1.985 47 K HA -0.085 4.235 4.320 -0.000 0.000 0.210 47 K C 2.103 178.645 176.600 -0.096 0.000 1.047 47 K CA 2.333 58.581 56.287 -0.066 0.000 0.932 47 K CB -1.607 30.877 32.500 -0.026 0.000 0.716 47 K HN 0.309 nan 8.250 nan 0.000 0.439 48 T N -3.068 111.399 114.554 -0.144 0.000 3.037 48 T HA 0.181 4.531 4.350 -0.000 0.000 0.251 48 T C 1.242 175.840 174.700 -0.170 0.000 1.079 48 T CA 0.809 62.801 62.100 -0.180 0.000 1.067 48 T CB 0.249 68.930 68.868 -0.312 0.000 0.948 48 T HN 0.372 nan 8.240 nan 0.000 0.496 49 G N 1.239 109.949 108.800 -0.150 0.000 2.176 49 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.252 49 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.252 49 G C -0.162 174.738 174.900 -0.000 0.000 1.024 49 G CA 0.515 45.549 45.100 -0.109 0.000 0.755 49 G HN 0.755 nan 8.290 nan 0.000 0.507 50 K N -1.393 118.993 120.400 -0.022 0.000 2.466 50 K HA 0.817 5.137 4.320 -0.000 0.000 0.260 50 K C -0.663 175.938 176.600 0.001 0.000 1.011 50 K CA -0.537 55.786 56.287 0.059 0.000 0.871 50 K CB 2.222 34.669 32.500 -0.089 0.000 1.404 50 K HN 0.122 nan 8.250 nan 0.000 0.450 51 T N 0.084 114.658 114.554 0.034 0.000 2.916 51 T HA 0.441 4.791 4.350 -0.000 0.000 0.305 51 T C -1.738 172.995 174.700 0.056 0.000 1.119 51 T CA -0.583 61.503 62.100 -0.022 0.000 1.008 51 T CB 1.359 69.967 68.868 -0.433 0.000 1.129 51 T HN 0.174 nan 8.240 nan 0.000 0.480 52 V N 5.496 125.450 119.914 0.066 0.000 2.334 52 V HA 0.500 4.620 4.120 -0.000 0.000 0.281 52 V C 0.116 176.214 176.094 0.007 0.000 1.016 52 V CA -0.657 61.655 62.300 0.020 0.000 0.832 52 V CB 1.161 32.968 31.823 -0.027 0.000 0.999 52 V HN 0.874 nan 8.190 nan 0.000 0.439 53 M N 6.140 125.747 119.600 0.012 0.000 2.205 53 M HA 0.576 5.055 4.480 -0.000 0.000 0.344 53 M C -1.384 174.976 176.300 0.101 0.000 1.085 53 M CA -0.894 54.419 55.300 0.021 0.000 1.001 53 M CB 1.503 34.089 32.600 -0.023 0.000 1.626 53 M HN 0.574 nan 8.290 nan 0.000 0.442 54 L N 5.858 127.175 121.223 0.157 0.000 2.287 54 L HA 0.640 4.980 4.340 -0.000 0.000 0.280 54 L C -0.900 176.177 176.870 0.345 0.000 1.055 54 L CA 0.070 55.075 54.840 0.276 0.000 0.863 54 L CB 0.717 42.970 42.059 0.324 0.000 1.245 54 L HN 0.751 nan 8.230 nan 0.000 0.432 55 A N 5.329 128.322 122.820 0.288 0.000 2.260 55 A HA 0.621 4.941 4.320 -0.000 0.000 0.314 55 A C -0.498 177.233 177.584 0.244 0.000 1.257 55 A CA -0.477 51.644 52.037 0.140 0.000 0.871 55 A CB -0.159 18.875 19.000 0.056 0.000 1.166 55 A HN 0.742 nan 8.150 nan 0.000 0.522 56 F N 1.344 121.277 119.950 -0.027 0.000 2.761 56 F HA 0.312 4.839 4.527 -0.000 0.000 0.367 56 F C 0.305 176.097 175.800 -0.013 0.000 1.386 56 F CA -0.918 57.046 58.000 -0.061 0.000 1.177 56 F CB 0.547 39.456 39.000 -0.151 0.000 1.092 56 F HN 0.454 nan 8.300 nan 0.000 0.517 57 D N -1.032 119.215 120.400 -0.256 0.000 2.349 57 D HA -0.087 4.553 4.640 -0.000 0.000 0.214 57 D C 1.215 177.588 176.300 0.122 0.000 1.063 57 D CA 0.117 54.046 54.000 -0.118 0.000 0.847 57 D CB -0.680 40.033 40.800 -0.145 0.000 0.933 57 D HN 0.511 nan 8.370 nan 0.000 0.513 58 H N 1.105 120.288 119.070 0.188 0.000 2.489 58 H HA -0.030 4.526 4.556 -0.000 0.000 0.295 58 H C 2.174 177.458 175.328 -0.073 0.000 1.082 58 H CA 1.228 57.345 56.048 0.115 0.000 1.295 58 H CB -0.306 29.486 29.762 0.050 0.000 1.380 58 H HN 0.340 nan 8.280 nan 0.000 0.548 59 G N 1.567 110.453 108.800 0.143 0.000 2.499 59 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.221 59 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.221 59 G C 1.574 176.527 174.900 0.088 0.000 1.109 59 G CA 0.932 46.073 45.100 0.067 0.000 0.749 59 G HN 0.640 nan 8.290 nan 0.000 0.568 60 Y N 1.038 121.424 120.300 0.144 0.000 2.274 60 Y HA 0.015 4.565 4.550 -0.000 0.000 0.290 60 Y C 1.884 177.956 175.900 0.285 0.000 1.145 60 Y CA 1.246 59.461 58.100 0.191 0.000 1.203 60 Y CB -0.600 37.964 38.460 0.173 0.000 0.984 60 Y HN 0.321 nan 8.280 nan 0.000 0.533 61 F N -1.925 117.800 119.950 -0.376 0.000 2.798 61 F HA 0.464 4.991 4.527 -0.000 0.000 0.328 61 F C 1.364 177.087 175.800 -0.129 0.000 1.098 61 F CA -0.431 57.427 58.000 -0.236 0.000 1.172 61 F CB -0.047 38.734 39.000 -0.366 0.000 1.072 61 F HN -0.027 nan 8.300 nan 0.000 0.555 62 Q N 1.392 120.804 119.800 -0.647 0.000 2.280 62 Q HA 0.372 4.712 4.340 -0.000 0.000 0.228 62 Q C 1.194 177.053 176.000 -0.235 0.000 0.857 62 Q CA 0.312 55.766 55.803 -0.581 0.000 0.939 62 Q CB 1.249 29.523 28.738 -0.773 0.000 1.114 62 Q HN 0.604 nan 8.270 nan 0.000 0.514 63 G N 2.121 110.843 108.800 -0.131 0.000 2.598 63 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 63 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 63 G C -2.517 172.360 174.900 -0.040 0.000 1.302 63 G CA -0.710 44.359 45.100 -0.053 0.000 0.903 63 G HN 0.107 nan 8.290 nan 0.000 0.575 64 P HA 0.338 nan 4.420 nan 0.000 0.241 64 P C 0.510 177.803 177.300 -0.011 0.000 1.760 64 P CA 0.102 63.201 63.100 -0.002 0.000 1.081 64 P CB 0.172 31.874 31.700 0.004 0.000 1.975 65 T N 1.621 116.163 114.554 -0.020 0.000 2.855 65 T HA 0.050 4.400 4.350 -0.000 0.000 0.322 65 T C 0.581 175.294 174.700 0.022 0.000 1.088 65 T CA 0.448 62.537 62.100 -0.019 0.000 1.104 65 T CB -0.021 68.826 68.868 -0.035 0.000 0.996 65 T HN 0.232 nan 8.240 nan 0.000 0.549 66 T N 2.501 117.070 114.554 0.025 0.000 2.867 66 T HA 0.384 4.734 4.350 -0.000 0.000 0.297 66 T C 1.524 176.291 174.700 0.111 0.000 0.989 66 T CA 0.445 62.570 62.100 0.042 0.000 1.159 66 T CB 0.268 69.145 68.868 0.016 0.000 0.928 66 T HN 0.970 nan 8.240 nan 0.000 0.538 67 G N 2.511 111.376 108.800 0.109 0.000 2.225 67 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 67 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 67 G C 0.543 175.550 174.900 0.179 0.000 0.988 67 G CA 0.133 45.349 45.100 0.194 0.000 0.625 67 G HN 0.681 nan 8.290 nan 0.000 0.527 68 L N 0.282 121.564 121.223 0.098 0.000 2.818 68 L HA 0.425 4.765 4.340 -0.000 0.000 0.243 68 L C 1.916 178.801 176.870 0.026 0.000 1.185 68 L CA 0.144 54.995 54.840 0.018 0.000 0.988 68 L CB 0.448 42.514 42.059 0.013 0.000 1.292 68 L HN 0.096 nan 8.230 nan 0.000 0.519 69 E N 0.921 121.138 120.200 0.027 0.000 2.058 69 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 69 E C 0.538 177.146 176.600 0.013 0.000 0.997 69 E CA 1.125 57.536 56.400 0.017 0.000 0.801 69 E CB 0.147 29.855 29.700 0.012 0.000 0.746 69 E HN 0.159 nan 8.360 nan 0.000 0.450 70 R N 0.746 121.247 120.500 0.002 0.000 2.415 70 R HA 0.200 4.540 4.340 -0.000 0.000 0.292 70 R C 0.430 176.712 176.300 -0.029 0.000 1.295 70 R CA -0.200 55.896 56.100 -0.006 0.000 1.137 70 R CB 0.714 31.006 30.300 -0.013 0.000 1.135 70 R HN 0.111 nan 8.270 nan 0.000 0.560 71 I N 1.693 122.253 120.570 -0.017 0.000 2.208 71 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 71 I C 1.921 177.984 176.117 -0.089 0.000 1.097 71 I CA 1.669 62.931 61.300 -0.062 0.000 1.363 71 I CB -0.583 37.438 38.000 0.034 0.000 1.051 71 I HN 0.502 nan 8.210 nan 0.000 0.413 72 D N 0.559 120.943 120.400 -0.027 0.000 2.218 72 D HA -0.189 4.451 4.640 -0.000 0.000 0.204 72 D C 2.072 178.329 176.300 -0.072 0.000 0.976 72 D CA 1.302 55.288 54.000 -0.024 0.000 0.853 72 D CB -0.223 40.583 40.800 0.009 0.000 0.939 72 D HN 0.388 nan 8.370 nan 0.000 0.481 73 I N -0.269 120.254 120.570 -0.079 0.000 3.136 73 I HA -0.043 4.127 4.170 -0.000 0.000 0.262 73 I C 2.127 178.172 176.117 -0.120 0.000 1.132 73 I CA 0.056 61.305 61.300 -0.085 0.000 1.450 73 I CB 0.009 37.977 38.000 -0.053 0.000 1.315 73 I HN -0.175 nan 8.210 nan 0.000 0.460 74 N N 0.895 119.530 118.700 -0.109 0.000 2.058 74 N HA -0.123 4.617 4.740 -0.000 0.000 0.191 74 N C 1.621 177.020 175.510 -0.184 0.000 1.037 74 N CA 1.640 54.625 53.050 -0.108 0.000 0.848 74 N CB 0.095 38.544 38.487 -0.063 0.000 1.021 74 N HN 0.143 nan 8.380 nan 0.000 0.422 75 I N -0.143 120.253 120.570 -0.290 0.000 3.035 75 I HA 0.134 4.304 4.170 -0.000 0.000 0.271 75 I C 2.093 177.670 176.117 -0.901 0.000 1.190 75 I CA 0.419 61.431 61.300 -0.480 0.000 1.472 75 I CB -1.471 36.179 38.000 -0.583 0.000 1.116 75 I HN 0.057 nan 8.210 nan 0.000 0.443 76 A N 2.779 125.100 122.820 -0.832 0.000 1.903 76 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 76 A C 0.064 177.120 177.584 -0.879 0.000 1.191 76 A CA 2.079 53.460 52.037 -1.093 0.000 0.638 76 A CB -2.190 16.581 19.000 -0.382 0.000 0.823 76 A HN 0.298 nan 8.150 nan 0.000 0.451 77 P HA -0.109 nan 4.420 nan 0.000 0.221 77 P C 1.336 178.549 177.300 -0.145 0.000 1.145 77 P CA 0.809 63.777 63.100 -0.220 0.000 0.795 77 P CB -0.204 31.419 31.700 -0.128 0.000 0.775 78 L N -2.561 118.494 121.223 -0.280 0.000 2.313 78 L HA -0.065 4.275 4.340 -0.000 0.000 0.214 78 L C 2.370 179.307 176.870 0.112 0.000 1.119 78 L CA 0.857 55.675 54.840 -0.037 0.000 0.809 78 L CB -0.875 41.128 42.059 -0.093 0.000 0.933 78 L HN -0.111 nan 8.230 nan 0.000 0.449 79 F N 1.412 121.366 119.950 0.007 0.000 2.095 79 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 79 F C 2.539 178.309 175.800 -0.049 0.000 1.104 79 F CA 1.297 59.291 58.000 -0.009 0.000 1.232 79 F CB -1.128 37.857 39.000 -0.024 0.000 0.987 79 F HN 0.270 nan 8.300 nan 0.000 0.475 80 E N -0.812 119.401 120.200 0.021 0.000 2.267 80 E HA -0.199 4.150 4.350 -0.000 0.000 0.197 80 E C 0.962 177.399 176.600 -0.272 0.000 0.998 80 E CA 1.541 57.828 56.400 -0.189 0.000 0.830 80 E CB -0.675 28.806 29.700 -0.365 0.000 0.751 80 E HN 0.564 nan 8.360 nan 0.000 0.491 81 H N 0.246 119.356 119.070 0.068 0.000 2.520 81 H HA 0.502 5.058 4.556 -0.000 0.000 0.284 81 H C 0.168 175.515 175.328 0.033 0.000 1.037 81 H CA 0.215 56.286 56.048 0.037 0.000 1.168 81 H CB 0.346 30.123 29.762 0.026 0.000 1.497 81 H HN 0.146 nan 8.280 nan 0.000 0.547 82 A N 0.605 123.501 122.820 0.126 0.000 2.337 82 A HA 0.274 4.594 4.320 -0.000 0.000 0.331 82 A C 0.433 178.045 177.584 0.046 0.000 1.137 82 A CA -0.660 51.436 52.037 0.099 0.000 0.807 82 A CB 1.494 20.587 19.000 0.154 0.000 1.250 82 A HN 0.004 nan 8.150 nan 0.000 0.468 83 D N -0.326 120.086 120.400 0.020 0.000 2.137 83 D HA 0.078 4.718 4.640 -0.000 0.000 0.202 83 D C 0.271 176.562 176.300 -0.015 0.000 0.970 83 D CA 1.677 55.680 54.000 0.005 0.000 0.837 83 D CB 0.506 41.313 40.800 0.011 0.000 0.981 83 D HN 0.287 nan 8.370 nan 0.000 0.475 84 V N 0.642 120.544 119.914 -0.020 0.000 2.888 84 V HA 0.359 4.479 4.120 -0.000 0.000 0.309 84 V C -1.513 174.581 176.094 0.000 0.000 1.114 84 V CA -0.811 61.464 62.300 -0.042 0.000 0.940 84 V CB 2.157 33.916 31.823 -0.108 0.000 1.021 84 V HN -0.114 nan 8.190 nan 0.000 0.426 85 L N 5.833 127.046 121.223 -0.016 0.000 2.334 85 L HA 0.688 5.028 4.340 -0.000 0.000 0.275 85 L C -0.297 176.507 176.870 -0.111 0.000 1.036 85 L CA -0.538 54.316 54.840 0.024 0.000 0.807 85 L CB 1.740 43.799 42.059 0.001 0.000 1.231 85 L HN 0.746 nan 8.230 nan 0.000 0.438 86 M N 4.275 123.742 119.600 -0.221 0.000 2.151 86 M HA 0.564 5.044 4.480 -0.000 0.000 0.290 86 M C -0.980 174.886 176.300 -0.723 0.000 0.965 86 M CA -0.239 54.850 55.300 -0.352 0.000 0.930 86 M CB 1.234 33.703 32.600 -0.218 0.000 1.560 86 M HN 0.895 nan 8.290 nan 0.000 0.438 87 C N 0.243 119.164 119.300 -0.632 0.000 3.336 87 C HA 0.907 5.367 4.460 -0.000 0.000 0.339 87 C C 0.435 175.237 174.990 -0.314 0.000 1.468 87 C CA -0.241 58.375 59.018 -0.669 0.000 1.287 87 C CB 1.368 28.560 27.740 -0.913 0.000 1.682 87 C HN 0.927 nan 8.230 nan 0.000 0.451 88 T N -0.992 113.447 114.554 -0.193 0.000 2.828 88 T HA 0.342 4.692 4.350 -0.000 0.000 0.290 88 T C 1.136 175.786 174.700 -0.083 0.000 1.019 88 T CA 0.100 62.134 62.100 -0.109 0.000 1.031 88 T CB 0.623 69.475 68.868 -0.026 0.000 1.001 88 T HN 1.113 nan 8.240 nan 0.000 0.531 89 R N 0.588 121.048 120.500 -0.067 0.000 2.148 89 R HA 0.065 4.405 4.340 -0.000 0.000 0.227 89 R C 2.254 178.543 176.300 -0.018 0.000 1.103 89 R CA 1.274 57.346 56.100 -0.047 0.000 0.983 89 R CB -1.150 29.123 30.300 -0.045 0.000 0.874 89 R HN 0.708 nan 8.270 nan 0.000 0.451 90 G N 1.972 110.770 108.800 -0.004 0.000 2.414 90 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.215 90 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.215 90 G C 1.497 176.417 174.900 0.033 0.000 1.188 90 G CA 0.658 45.769 45.100 0.018 0.000 0.783 90 G HN 0.150 nan 8.290 nan 0.000 0.537 91 I N 0.545 121.142 120.570 0.046 0.000 2.226 91 I HA -0.089 4.081 4.170 -0.000 0.000 0.245 91 I C 2.705 178.877 176.117 0.090 0.000 1.100 91 I CA 0.844 62.198 61.300 0.090 0.000 1.374 91 I CB -0.812 37.269 38.000 0.135 0.000 1.057 91 I HN 0.157 nan 8.210 nan 0.000 0.413 92 L N 0.997 122.245 121.223 0.042 0.000 2.012 92 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 92 L C 2.747 179.629 176.870 0.021 0.000 1.073 92 L CA 1.857 56.709 54.840 0.019 0.000 0.748 92 L CB -0.521 41.516 42.059 -0.036 0.000 0.891 92 L HN 0.084 nan 8.230 nan 0.000 0.431 93 R N -0.791 119.718 120.500 0.015 0.000 2.075 93 R HA -0.102 4.237 4.340 -0.000 0.000 0.232 93 R C 2.397 178.714 176.300 0.029 0.000 1.126 93 R CA 1.558 57.667 56.100 0.015 0.000 0.963 93 R CB -0.426 29.879 30.300 0.008 0.000 0.858 93 R HN 0.647 nan 8.270 nan 0.000 0.435 94 S N 0.099 115.822 115.700 0.040 0.000 2.371 94 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 94 S C 1.825 176.460 174.600 0.059 0.000 1.029 94 S CA 1.208 59.436 58.200 0.045 0.000 0.978 94 S CB -0.028 63.200 63.200 0.047 0.000 0.833 94 S HN 0.269 nan 8.310 nan 0.000 0.466 95 V N -1.936 118.029 119.914 0.084 0.000 3.372 95 V HA 0.528 4.648 4.120 -0.000 0.000 0.304 95 V C -0.267 175.923 176.094 0.159 0.000 1.530 95 V CA -0.676 61.688 62.300 0.106 0.000 1.080 95 V CB 0.186 32.073 31.823 0.107 0.000 0.929 95 V HN 0.243 nan 8.190 nan 0.000 0.455 96 V N 2.551 122.543 119.914 0.130 0.000 2.370 96 V HA 0.526 4.645 4.120 -0.000 0.000 0.279 96 V C -2.486 173.642 176.094 0.057 0.000 1.029 96 V CA -1.759 60.603 62.300 0.103 0.000 0.870 96 V CB 1.342 33.146 31.823 -0.032 0.000 0.984 96 V HN 0.267 nan 8.190 nan 0.000 0.451 97 P HA 0.283 nan 4.420 nan 0.000 0.281 97 P C -2.134 175.175 177.300 0.014 0.000 1.252 97 P CA -1.583 61.553 63.100 0.060 0.000 0.778 97 P CB 0.689 32.445 31.700 0.094 0.000 0.895 98 P HA -0.215 nan 4.420 nan 0.000 0.216 98 P C 1.024 178.321 177.300 -0.005 0.000 1.150 98 P CA 1.619 64.714 63.100 -0.009 0.000 0.843 98 P CB -0.243 31.456 31.700 -0.001 0.000 0.787 99 A N -1.237 121.590 122.820 0.011 0.000 2.239 99 A HA -0.061 4.259 4.320 -0.000 0.000 0.209 99 A C 1.842 179.439 177.584 0.020 0.000 1.171 99 A CA 1.315 53.361 52.037 0.015 0.000 0.768 99 A CB -1.555 17.457 19.000 0.021 0.000 0.790 99 A HN 0.181 nan 8.150 nan 0.000 0.478 100 T N 0.217 114.784 114.554 0.021 0.000 2.897 100 T HA -0.165 4.185 4.350 -0.000 0.000 0.271 100 T C 1.076 175.777 174.700 0.002 0.000 1.084 100 T CA 1.076 63.196 62.100 0.032 0.000 1.123 100 T CB -0.505 68.346 68.868 -0.030 0.000 0.865 100 T HN 0.664 nan 8.240 nan 0.000 0.496 101 N N 0.734 119.426 118.700 -0.013 0.000 2.710 101 N HA -0.177 4.562 4.740 -0.000 0.000 0.249 101 N C -0.277 175.222 175.510 -0.018 0.000 1.059 101 N CA 0.461 53.504 53.050 -0.012 0.000 0.720 101 N CB -0.752 37.736 38.487 0.001 0.000 0.983 101 N HN 0.429 nan 8.380 nan 0.000 0.544 102 R N -0.140 120.335 120.500 -0.041 0.000 2.711 102 R HA 0.609 4.949 4.340 -0.000 0.000 0.284 102 R C -2.411 173.857 176.300 -0.054 0.000 0.968 102 R CA -1.914 54.162 56.100 -0.041 0.000 0.924 102 R CB 1.092 31.365 30.300 -0.044 0.000 1.162 102 R HN -0.042 nan 8.270 nan 0.000 0.465 103 P HA 0.029 nan 4.420 nan 0.000 0.268 103 P C -1.168 176.089 177.300 -0.070 0.000 1.205 103 P CA -0.362 62.708 63.100 -0.049 0.000 0.771 103 P CB 0.808 32.481 31.700 -0.044 0.000 0.858 104 V N 1.357 121.225 119.914 -0.078 0.000 2.769 104 V HA 0.591 4.711 4.120 -0.000 0.000 0.312 104 V C -0.765 175.270 176.094 -0.098 0.000 1.061 104 V CA -0.882 61.357 62.300 -0.100 0.000 0.931 104 V CB 2.378 34.130 31.823 -0.118 0.000 1.010 104 V HN 0.167 nan 8.190 nan 0.000 0.433 105 V N 5.997 125.839 119.914 -0.119 0.000 2.313 105 V HA 0.385 4.505 4.120 -0.000 0.000 0.278 105 V C 0.199 176.207 176.094 -0.143 0.000 1.017 105 V CA -0.413 61.818 62.300 -0.115 0.000 0.823 105 V CB 1.117 32.873 31.823 -0.112 0.000 1.010 105 V HN 0.842 nan 8.190 nan 0.000 0.443 106 L N 5.060 126.207 121.223 -0.127 0.000 2.410 106 L HA 0.339 4.679 4.340 -0.000 0.000 0.273 106 L C 0.830 177.604 176.870 -0.160 0.000 1.144 106 L CA -0.271 54.483 54.840 -0.142 0.000 0.863 106 L CB 0.650 42.642 42.059 -0.111 0.000 1.140 106 L HN 0.653 nan 8.230 nan 0.000 0.463 107 R N 4.020 124.401 120.500 -0.198 0.000 2.370 107 R HA 0.270 4.610 4.340 -0.000 0.000 0.309 107 R C 0.034 176.190 176.300 -0.239 0.000 1.059 107 R CA 0.465 56.420 56.100 -0.243 0.000 0.981 107 R CB 0.894 31.015 30.300 -0.298 0.000 0.972 107 R HN 0.638 nan 8.270 nan 0.000 0.437 108 A N 3.372 126.057 122.820 -0.226 0.000 2.589 108 A HA 0.262 4.582 4.320 -0.000 0.000 0.283 108 A C -0.327 177.146 177.584 -0.186 0.000 1.187 108 A CA 0.041 51.971 52.037 -0.177 0.000 0.957 108 A CB -0.082 18.843 19.000 -0.124 0.000 1.175 108 A HN 0.804 nan 8.150 nan 0.000 0.532 109 S N -1.551 113.981 115.700 -0.281 0.000 2.689 109 S HA 0.948 5.418 4.470 -0.000 0.000 0.306 109 S C 0.138 174.549 174.600 -0.315 0.000 1.104 109 S CA -0.173 57.889 58.200 -0.228 0.000 0.973 109 S CB 1.944 65.040 63.200 -0.174 0.000 1.121 109 S HN 1.510 nan 8.310 nan 0.000 0.523 110 G N -0.944 107.803 108.800 -0.087 0.000 2.335 110 G HA2 0.613 4.572 3.960 -0.000 0.000 0.291 110 G HA3 0.613 4.572 3.960 -0.000 0.000 0.291 110 G C 0.000 174.971 174.900 0.119 0.000 1.261 110 G CA 0.205 45.363 45.100 0.097 0.000 0.871 110 G HN 2.080 nan 8.290 nan 0.000 0.491 111 A N -1.173 121.729 122.820 0.137 0.000 3.201 111 A HA -0.107 4.213 4.320 -0.000 0.000 0.260 111 A C 0.486 178.105 177.584 0.059 0.000 1.222 111 A CA 1.927 54.007 52.037 0.071 0.000 1.124 111 A CB -2.520 16.489 19.000 0.016 0.000 1.155 111 A HN 2.483 nan 8.150 nan 0.000 0.924 112 N N 0.191 118.961 118.700 0.117 0.000 2.459 112 N HA 0.794 5.534 4.740 -0.000 0.000 0.288 112 N C -0.301 175.302 175.510 0.155 0.000 1.186 112 N CA 0.064 53.166 53.050 0.087 0.000 0.917 112 N CB 1.296 39.805 38.487 0.038 0.000 1.219 112 N HN 0.537 nan 8.380 nan 0.000 0.525 113 S N -0.813 114.965 115.700 0.131 0.000 2.667 113 S HA 0.410 4.880 4.470 -0.000 0.000 0.292 113 S C 1.206 175.903 174.600 0.161 0.000 1.126 113 S CA -0.974 57.308 58.200 0.137 0.000 0.881 113 S CB 1.024 64.267 63.200 0.072 0.000 1.132 113 S HN 0.680 nan 8.310 nan 0.000 0.492 114 I N -1.218 119.420 120.570 0.113 0.000 3.444 114 I HA 0.145 4.315 4.170 -0.000 0.000 0.287 114 I C 0.617 176.771 176.117 0.062 0.000 1.302 114 I CA 0.926 62.285 61.300 0.098 0.000 1.368 114 I CB -0.522 37.482 38.000 0.006 0.000 1.048 114 I HN 0.450 nan 8.210 nan 0.000 0.487 115 L N 1.177 122.431 121.223 0.052 0.000 2.592 115 L HA 0.439 4.778 4.340 -0.000 0.000 0.227 115 L C 1.033 177.927 176.870 0.040 0.000 1.127 115 L CA 0.106 54.969 54.840 0.037 0.000 0.884 115 L CB -0.184 41.892 42.059 0.028 0.000 1.065 115 L HN 0.450 nan 8.230 nan 0.000 0.457 116 A N -0.338 122.512 122.820 0.050 0.000 2.535 116 A HA 0.464 4.784 4.320 -0.000 0.000 0.296 116 A C -0.962 176.651 177.584 0.048 0.000 1.248 116 A CA -0.515 51.549 52.037 0.045 0.000 0.686 116 A CB 0.821 19.843 19.000 0.037 0.000 1.315 116 A HN 0.029 nan 8.150 nan 0.000 0.460 117 E N -0.280 119.952 120.200 0.054 0.000 2.465 117 E HA 0.130 4.480 4.350 -0.000 0.000 0.260 117 E C 0.595 177.194 176.600 -0.002 0.000 0.980 117 E CA 0.103 56.537 56.400 0.056 0.000 0.927 117 E CB 0.490 30.285 29.700 0.158 0.000 0.934 117 E HN 0.679 nan 8.360 nan 0.000 0.459 118 L N 3.984 125.181 121.223 -0.042 0.000 2.093 118 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 118 L C 1.877 178.522 176.870 -0.375 0.000 1.085 118 L CA 2.271 57.041 54.840 -0.117 0.000 0.755 118 L CB -0.568 41.455 42.059 -0.060 0.000 0.904 118 L HN 0.706 nan 8.230 nan 0.000 0.435 119 S N -1.065 114.325 115.700 -0.517 0.000 2.607 119 S HA -0.037 4.433 4.470 -0.000 0.000 0.224 119 S C 1.120 175.507 174.600 -0.355 0.000 0.969 119 S CA 0.154 57.754 58.200 -0.999 0.000 0.927 119 S CB -1.046 61.762 63.200 -0.654 0.000 0.772 119 S HN 0.520 nan 8.310 nan 0.000 0.533 120 N N 2.900 121.436 118.700 -0.274 0.000 2.895 120 N HA 0.174 4.914 4.740 -0.000 0.000 0.277 120 N C -0.761 174.595 175.510 -0.257 0.000 1.185 120 N CA 0.096 52.839 53.050 -0.511 0.000 1.106 120 N CB -0.222 37.901 38.487 -0.607 0.000 1.422 120 N HN 0.558 nan 8.380 nan 0.000 0.521 121 E N 0.158 120.291 120.200 -0.113 0.000 2.221 121 E HA 0.744 5.094 4.350 -0.000 0.000 0.268 121 E C -0.969 175.619 176.600 -0.020 0.000 0.933 121 E CA -1.076 55.326 56.400 0.003 0.000 0.809 121 E CB 1.798 31.583 29.700 0.142 0.000 1.190 121 E HN 0.446 nan 8.360 nan 0.000 0.406 122 A N 1.275 124.084 122.820 -0.017 0.000 2.485 122 A HA 0.538 4.858 4.320 -0.000 0.000 0.292 122 A C -0.763 176.802 177.584 -0.032 0.000 1.147 122 A CA -0.656 51.366 52.037 -0.026 0.000 0.750 122 A CB 1.110 20.092 19.000 -0.030 0.000 1.331 122 A HN 0.357 nan 8.150 nan 0.000 0.419 123 V N 0.884 120.776 119.914 -0.037 0.000 2.585 123 V HA 0.317 4.436 4.120 -0.000 0.000 0.296 123 V C 1.259 177.323 176.094 -0.049 0.000 1.035 123 V CA 1.097 63.367 62.300 -0.050 0.000 1.084 123 V CB 0.941 32.737 31.823 -0.044 0.000 0.953 123 V HN 1.185 nan 8.190 nan 0.000 0.483 124 A N 5.732 128.511 122.820 -0.068 0.000 2.390 124 A HA 0.599 4.919 4.320 -0.000 0.000 0.232 124 A C 0.039 177.590 177.584 -0.054 0.000 1.233 124 A CA 0.203 52.204 52.037 -0.060 0.000 0.907 124 A CB -0.034 18.915 19.000 -0.085 0.000 0.967 124 A HN 0.908 nan 8.150 nan 0.000 0.512 125 L N -3.755 117.435 121.223 -0.056 0.000 2.710 125 L HA 0.659 4.999 4.340 -0.000 0.000 0.260 125 L C -0.431 176.414 176.870 -0.041 0.000 0.993 125 L CA -1.049 53.763 54.840 -0.045 0.000 0.877 125 L CB 0.726 42.754 42.059 -0.052 0.000 1.461 125 L HN 0.074 nan 8.230 nan 0.000 0.413 126 S N 0.513 116.194 115.700 -0.032 0.000 2.584 126 S HA 0.430 4.900 4.470 -0.000 0.000 0.273 126 S C 1.017 175.599 174.600 -0.031 0.000 1.311 126 S CA -0.073 58.110 58.200 -0.029 0.000 1.034 126 S CB 0.938 64.125 63.200 -0.022 0.000 0.939 126 S HN 0.923 nan 8.310 nan 0.000 0.513 127 M N 1.485 121.068 119.600 -0.029 0.000 2.202 127 M HA -0.088 4.392 4.480 -0.000 0.000 0.262 127 M C 1.466 177.752 176.300 -0.024 0.000 1.063 127 M CA 1.998 57.281 55.300 -0.028 0.000 1.097 127 M CB -1.108 31.477 32.600 -0.025 0.000 1.382 127 M HN 0.963 nan 8.290 nan 0.000 0.413 128 D N -0.268 120.120 120.400 -0.020 0.000 2.126 128 D HA -0.267 4.373 4.640 -0.000 0.000 0.190 128 D C 1.668 177.958 176.300 -0.018 0.000 1.001 128 D CA 2.152 56.142 54.000 -0.017 0.000 0.841 128 D CB -0.325 40.466 40.800 -0.015 0.000 0.949 128 D HN 0.517 nan 8.370 nan 0.000 0.446 129 D N -1.057 119.331 120.400 -0.021 0.000 2.149 129 D HA 0.017 4.657 4.640 -0.000 0.000 0.201 129 D C 1.977 178.261 176.300 -0.027 0.000 0.972 129 D CA 1.346 55.333 54.000 -0.022 0.000 0.835 129 D CB -0.436 40.349 40.800 -0.024 0.000 0.966 129 D HN 0.298 nan 8.370 nan 0.000 0.476 130 A N -0.089 122.712 122.820 -0.032 0.000 1.908 130 A HA -0.137 4.182 4.320 -0.000 0.000 0.218 130 A C 2.481 180.047 177.584 -0.029 0.000 1.181 130 A CA 1.486 53.501 52.037 -0.037 0.000 0.627 130 A CB -0.757 18.218 19.000 -0.042 0.000 0.818 130 A HN 0.205 nan 8.150 nan 0.000 0.445 131 V N -0.217 119.684 119.914 -0.022 0.000 2.453 131 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 131 V C 2.601 178.687 176.094 -0.013 0.000 1.048 131 V CA 2.050 64.341 62.300 -0.015 0.000 1.049 131 V CB -0.723 31.093 31.823 -0.011 0.000 0.672 131 V HN 0.682 nan 8.190 nan 0.000 0.457 132 R N -0.127 120.363 120.500 -0.015 0.000 2.120 132 R HA -0.075 4.264 4.340 -0.000 0.000 0.234 132 R C 1.815 178.106 176.300 -0.015 0.000 1.123 132 R CA 1.360 57.452 56.100 -0.013 0.000 0.975 132 R CB -0.118 30.174 30.300 -0.013 0.000 0.866 132 R HN 0.443 nan 8.270 nan 0.000 0.446 133 L N 0.817 122.027 121.223 -0.021 0.000 2.611 133 L HA 0.089 4.429 4.340 -0.000 0.000 0.229 133 L C 0.108 176.963 176.870 -0.026 0.000 1.137 133 L CA -0.163 54.663 54.840 -0.025 0.000 0.901 133 L CB -0.099 41.940 42.059 -0.034 0.000 1.098 133 L HN 0.309 nan 8.230 nan 0.000 0.456 134 N N 0.301 118.990 118.700 -0.019 0.000 2.758 134 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 134 N C -0.243 175.253 175.510 -0.022 0.000 1.076 134 N CA 0.570 53.611 53.050 -0.015 0.000 0.696 134 N CB -0.990 37.490 38.487 -0.012 0.000 0.979 134 N HN 0.181 nan 8.380 nan 0.000 0.550 135 S N -0.665 115.018 115.700 -0.028 0.000 2.603 135 S HA 0.205 4.675 4.470 -0.000 0.000 0.268 135 S C 1.419 176.001 174.600 -0.030 0.000 1.317 135 S CA -0.236 57.940 58.200 -0.039 0.000 1.012 135 S CB 1.354 64.525 63.200 -0.048 0.000 0.926 135 S HN 0.474 nan 8.310 nan 0.000 0.539 136 C N 1.373 120.652 119.300 -0.036 0.000 2.590 136 C HA 0.623 5.083 4.460 -0.000 0.000 0.272 136 C C 1.156 176.132 174.990 -0.023 0.000 1.338 136 C CA 0.256 59.259 59.018 -0.025 0.000 1.746 136 C CB -1.364 26.358 27.740 -0.030 0.000 2.020 136 C HN 0.908 nan 8.230 nan 0.000 0.531 137 A N -0.330 122.468 122.820 -0.037 0.000 2.586 137 A HA 0.625 4.945 4.320 -0.000 0.000 0.291 137 A C -1.310 176.240 177.584 -0.056 0.000 1.062 137 A CA -0.149 51.867 52.037 -0.036 0.000 0.666 137 A CB 0.480 19.466 19.000 -0.023 0.000 1.281 137 A HN 0.606 nan 8.150 nan 0.000 0.421 138 V N -2.100 117.779 119.914 -0.057 0.000 2.680 138 V HA 0.995 5.115 4.120 -0.000 0.000 0.309 138 V C 0.033 176.078 176.094 -0.082 0.000 1.052 138 V CA -0.249 62.005 62.300 -0.076 0.000 0.908 138 V CB 1.096 32.877 31.823 -0.069 0.000 1.001 138 V HN 2.330 nan 8.190 nan 0.000 0.431 139 A N 2.670 125.425 122.820 -0.109 0.000 2.386 139 A HA 1.076 5.395 4.320 -0.000 0.000 0.311 139 A C -0.173 177.326 177.584 -0.142 0.000 1.068 139 A CA -0.172 51.795 52.037 -0.116 0.000 0.743 139 A CB 1.754 20.681 19.000 -0.123 0.000 1.258 139 A HN 2.392 nan 8.150 nan 0.000 0.429 140 A N 1.111 123.854 122.820 -0.129 0.000 2.566 140 A HA 0.746 5.066 4.320 -0.000 0.000 0.292 140 A C -1.184 176.314 177.584 -0.142 0.000 1.112 140 A CA -0.612 51.340 52.037 -0.142 0.000 0.707 140 A CB 1.221 20.155 19.000 -0.111 0.000 1.302 140 A HN 0.715 nan 8.150 nan 0.000 0.409 141 Q N 0.317 120.021 119.800 -0.160 0.000 2.235 141 Q HA 0.473 4.813 4.340 -0.000 0.000 0.250 141 Q C -0.815 175.007 176.000 -0.296 0.000 0.909 141 Q CA -0.408 55.232 55.803 -0.272 0.000 0.910 141 Q CB 2.070 30.585 28.738 -0.372 0.000 1.223 141 Q HN 0.673 nan 8.270 nan 0.000 0.432 142 V N 3.566 123.285 119.914 -0.324 0.000 2.513 142 V HA 0.397 4.516 4.120 -0.000 0.000 0.299 142 V C -1.611 174.312 176.094 -0.286 0.000 1.035 142 V CA -0.466 61.715 62.300 -0.198 0.000 0.889 142 V CB 1.035 32.809 31.823 -0.082 0.000 0.988 142 V HN 0.706 nan 8.190 nan 0.000 0.440 143 Y N 6.740 127.099 120.300 0.100 0.000 2.747 143 Y HA 0.487 5.037 4.550 -0.000 0.000 0.362 143 Y C 0.402 176.388 175.900 0.144 0.000 1.026 143 Y CA -1.058 57.125 58.100 0.138 0.000 1.135 143 Y CB 0.497 39.035 38.460 0.129 0.000 1.175 143 Y HN 0.399 nan 8.280 nan 0.000 0.643 144 I N 1.200 121.921 120.570 0.252 0.000 2.775 144 I HA 0.053 4.223 4.170 -0.000 0.000 0.290 144 I C 1.463 177.754 176.117 0.291 0.000 1.203 144 I CA 1.010 62.439 61.300 0.215 0.000 1.433 144 I CB -0.014 38.049 38.000 0.105 0.000 1.354 144 I HN 0.854 nan 8.210 nan 0.000 0.579 145 G N 4.502 113.422 108.800 0.200 0.000 2.234 145 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 145 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 145 G C 0.518 175.478 174.900 0.100 0.000 0.987 145 G CA 0.412 45.600 45.100 0.147 0.000 0.625 145 G HN 0.607 nan 8.290 nan 0.000 0.532 146 S N -0.498 115.284 115.700 0.138 0.000 2.681 146 S HA 0.473 4.943 4.470 -0.000 0.000 0.270 146 S C 1.238 175.848 174.600 0.017 0.000 1.209 146 S CA 0.340 58.585 58.200 0.075 0.000 0.988 146 S CB 1.767 65.017 63.200 0.085 0.000 1.006 146 S HN 0.476 nan 8.310 nan 0.000 0.558 147 E N -0.180 119.979 120.200 -0.067 0.000 2.110 147 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 147 E C -0.138 176.261 176.600 -0.336 0.000 0.988 147 E CA 1.426 57.686 56.400 -0.234 0.000 0.804 147 E CB -0.076 29.410 29.700 -0.356 0.000 0.745 147 E HN 0.709 nan 8.360 nan 0.000 0.458 148 Y N 0.676 120.982 120.300 0.009 0.000 2.801 148 Y HA 0.173 4.722 4.550 -0.000 0.000 0.318 148 Y C 1.378 177.347 175.900 0.114 0.000 1.073 148 Y CA -0.191 57.937 58.100 0.047 0.000 1.360 148 Y CB 0.196 38.657 38.460 0.002 0.000 1.220 148 Y HN 0.154 nan 8.280 nan 0.000 0.536 149 E N -0.184 120.144 120.200 0.213 0.000 2.153 149 E HA -0.291 4.058 4.350 -0.000 0.000 0.194 149 E C 1.520 178.249 176.600 0.215 0.000 0.988 149 E CA 1.395 57.932 56.400 0.229 0.000 0.811 149 E CB 0.089 29.895 29.700 0.176 0.000 0.746 149 E HN 0.703 nan 8.360 nan 0.000 0.466 150 H N 0.408 119.545 119.070 0.112 0.000 2.299 150 H HA -0.109 4.446 4.556 -0.000 0.000 0.302 150 H C 2.161 177.549 175.328 0.100 0.000 1.078 150 H CA 2.269 58.369 56.048 0.087 0.000 1.323 150 H CB -0.149 29.652 29.762 0.065 0.000 1.381 150 H HN 0.064 nan 8.280 nan 0.000 0.498 151 Q N 0.535 120.412 119.800 0.128 0.000 2.135 151 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 151 Q C 2.585 178.606 176.000 0.035 0.000 0.981 151 Q CA 2.110 57.947 55.803 0.056 0.000 0.856 151 Q CB -0.650 28.180 28.738 0.153 0.000 0.902 151 Q HN 0.624 nan 8.270 nan 0.000 0.425 152 S N -0.900 114.872 115.700 0.120 0.000 2.382 152 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 152 S C 1.997 176.611 174.600 0.024 0.000 1.027 152 S CA 1.337 59.610 58.200 0.121 0.000 0.991 152 S CB -0.573 62.784 63.200 0.262 0.000 0.823 152 S HN 0.446 nan 8.310 nan 0.000 0.469 153 I N 1.509 122.076 120.570 -0.006 0.000 2.286 153 I HA -0.073 4.096 4.170 -0.000 0.000 0.245 153 I C 2.766 178.834 176.117 -0.082 0.000 1.104 153 I CA 1.075 62.350 61.300 -0.043 0.000 1.397 153 I CB -0.264 37.712 38.000 -0.038 0.000 1.072 153 I HN 0.225 nan 8.210 nan 0.000 0.417 154 K N 0.735 121.050 120.400 -0.142 0.000 2.113 154 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 154 K C 1.899 178.453 176.600 -0.077 0.000 1.047 154 K CA 1.505 57.709 56.287 -0.138 0.000 0.928 154 K CB -0.221 32.167 32.500 -0.187 0.000 0.716 154 K HN 0.288 nan 8.250 nan 0.000 0.446 155 N N 0.967 119.633 118.700 -0.057 0.000 2.069 155 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 155 N C 1.693 177.174 175.510 -0.049 0.000 1.031 155 N CA 1.011 54.035 53.050 -0.044 0.000 0.852 155 N CB -0.208 38.261 38.487 -0.029 0.000 1.018 155 N HN 0.086 nan 8.380 nan 0.000 0.423 156 I N 1.280 121.820 120.570 -0.050 0.000 2.179 156 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 156 I C 2.254 178.343 176.117 -0.046 0.000 1.088 156 I CA 0.698 61.968 61.300 -0.051 0.000 1.357 156 I CB -0.955 37.015 38.000 -0.049 0.000 1.051 156 I HN 0.095 nan 8.210 nan 0.000 0.409 157 I N 0.501 121.042 120.570 -0.047 0.000 2.163 157 I HA -0.385 3.785 4.170 -0.000 0.000 0.243 157 I C 2.743 178.838 176.117 -0.038 0.000 1.085 157 I CA 1.731 63.005 61.300 -0.042 0.000 1.347 157 I CB -0.292 37.680 38.000 -0.047 0.000 1.044 157 I HN 0.361 nan 8.210 nan 0.000 0.408 158 Q N 0.929 120.705 119.800 -0.040 0.000 2.167 158 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 158 Q C 2.250 178.229 176.000 -0.034 0.000 0.970 158 Q CA 1.410 57.193 55.803 -0.034 0.000 0.855 158 Q CB -0.059 28.658 28.738 -0.035 0.000 0.911 158 Q HN 0.533 nan 8.270 nan 0.000 0.438 159 L N -0.036 121.164 121.223 -0.039 0.000 2.109 159 L HA -0.115 4.224 4.340 -0.000 0.000 0.207 159 L C 2.340 179.189 176.870 -0.035 0.000 1.086 159 L CA 0.579 55.395 54.840 -0.040 0.000 0.760 159 L CB -0.163 41.867 42.059 -0.049 0.000 0.910 159 L HN 0.163 nan 8.230 nan 0.000 0.437 160 V N -0.577 119.316 119.914 -0.034 0.000 2.427 160 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 160 V C 2.040 178.119 176.094 -0.025 0.000 1.051 160 V CA 1.584 63.867 62.300 -0.030 0.000 1.048 160 V CB -0.473 31.332 31.823 -0.030 0.000 0.666 160 V HN 0.395 nan 8.190 nan 0.000 0.456 161 D N 0.643 121.028 120.400 -0.025 0.000 2.117 161 D HA -0.127 4.512 4.640 -0.000 0.000 0.197 161 D C 2.221 178.510 176.300 -0.019 0.000 0.987 161 D CA 1.753 55.741 54.000 -0.021 0.000 0.829 161 D CB -0.221 40.567 40.800 -0.019 0.000 0.961 161 D HN 0.440 nan 8.370 nan 0.000 0.460 162 A N 0.408 123.215 122.820 -0.021 0.000 1.929 162 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 162 A C 2.343 179.916 177.584 -0.019 0.000 1.176 162 A CA 1.830 53.855 52.037 -0.020 0.000 0.628 162 A CB -0.885 18.101 19.000 -0.023 0.000 0.816 162 A HN 0.295 nan 8.150 nan 0.000 0.444 163 G N -0.948 107.839 108.800 -0.022 0.000 2.408 163 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 163 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 163 G C 1.442 176.331 174.900 -0.017 0.000 1.150 163 G CA 1.157 46.245 45.100 -0.021 0.000 0.776 163 G HN 0.309 nan 8.290 nan 0.000 0.542 164 M N 0.642 120.231 119.600 -0.017 0.000 2.213 164 M HA 0.044 4.524 4.480 -0.000 0.000 0.263 164 M C 2.280 178.573 176.300 -0.011 0.000 1.062 164 M CA 0.943 56.234 55.300 -0.015 0.000 1.105 164 M CB -0.721 31.869 32.600 -0.017 0.000 1.385 164 M HN 0.221 nan 8.290 nan 0.000 0.417 165 K N -1.055 119.338 120.400 -0.011 0.000 2.283 165 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 165 K C 1.683 178.280 176.600 -0.005 0.000 1.048 165 K CA 0.823 57.105 56.287 -0.008 0.000 0.948 165 K CB 0.251 32.745 32.500 -0.009 0.000 0.742 165 K HN 0.158 nan 8.250 nan 0.000 0.458 166 V N -0.737 119.173 119.914 -0.006 0.000 3.398 166 V HA 0.166 4.286 4.120 -0.000 0.000 0.298 166 V C 0.507 176.603 176.094 0.004 0.000 1.496 166 V CA 0.712 63.011 62.300 -0.002 0.000 1.044 166 V CB 1.031 32.850 31.823 -0.005 0.000 0.880 166 V HN 0.507 nan 8.190 nan 0.000 0.443 167 G N 1.144 109.945 108.800 0.001 0.000 2.141 167 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.231 167 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.231 167 G C -0.064 174.833 174.900 -0.005 0.000 0.984 167 G CA 0.406 45.508 45.100 0.003 0.000 0.660 167 G HN 0.423 nan 8.290 nan 0.000 0.525 168 M N 1.815 121.409 119.600 -0.010 0.000 2.080 168 M HA 0.595 5.075 4.480 -0.000 0.000 0.350 168 M C -2.302 173.987 176.300 -0.018 0.000 1.173 168 M CA -2.811 52.481 55.300 -0.014 0.000 1.052 168 M CB 1.120 33.709 32.600 -0.018 0.000 1.577 168 M HN -0.046 nan 8.290 nan 0.000 0.455 169 P HA 0.293 nan 4.420 nan 0.000 0.274 169 P C -1.103 176.187 177.300 -0.016 0.000 1.231 169 P CA -0.331 62.763 63.100 -0.009 0.000 0.790 169 P CB 0.677 32.384 31.700 0.011 0.000 0.951 170 T N 2.522 117.065 114.554 -0.018 0.000 2.807 170 T HA 0.507 4.857 4.350 -0.000 0.000 0.279 170 T C -0.310 174.375 174.700 -0.025 0.000 0.993 170 T CA -0.395 61.687 62.100 -0.029 0.000 0.970 170 T CB 0.562 69.409 68.868 -0.037 0.000 0.950 170 T HN 0.313 nan 8.240 nan 0.000 0.441 171 M N 3.268 122.847 119.600 -0.036 0.000 2.149 171 M HA 0.649 5.129 4.480 -0.000 0.000 0.342 171 M C -0.646 175.620 176.300 -0.057 0.000 1.068 171 M CA -0.813 54.466 55.300 -0.034 0.000 0.991 171 M CB 0.754 33.334 32.600 -0.035 0.000 1.596 171 M HN 0.707 nan 8.290 nan 0.000 0.439 172 A N 5.293 128.080 122.820 -0.055 0.000 2.276 172 A HA 0.655 4.975 4.320 -0.000 0.000 0.316 172 A C -0.856 176.680 177.584 -0.080 0.000 1.229 172 A CA -0.610 51.384 52.037 -0.071 0.000 0.851 172 A CB 0.567 19.529 19.000 -0.062 0.000 1.165 172 A HN 0.648 nan 8.150 nan 0.000 0.513 173 V N 2.414 122.265 119.914 -0.106 0.000 2.435 173 V HA 0.505 4.625 4.120 -0.000 0.000 0.290 173 V C 0.634 176.655 176.094 -0.121 0.000 1.030 173 V CA -0.350 61.882 62.300 -0.114 0.000 0.881 173 V CB 1.551 33.303 31.823 -0.117 0.000 0.983 173 V HN 0.959 nan 8.190 nan 0.000 0.445 174 T N 1.280 115.798 114.554 -0.059 0.000 2.747 174 T HA 0.598 4.947 4.350 -0.000 0.000 0.301 174 T C 0.352 175.144 174.700 0.154 0.000 0.952 174 T CA -0.256 61.872 62.100 0.047 0.000 0.983 174 T CB 0.724 69.716 68.868 0.207 0.000 0.930 174 T HN 0.955 nan 8.240 nan 0.000 0.494 175 G N 2.218 111.007 108.800 -0.018 0.000 2.412 175 G HA2 0.613 4.573 3.960 -0.000 0.000 0.318 175 G HA3 0.613 4.573 3.960 -0.000 0.000 0.318 175 G C -0.689 174.444 174.900 0.388 0.000 1.146 175 G CA -0.734 44.453 45.100 0.145 0.000 0.882 175 G HN 0.799 nan 8.290 nan 0.000 0.501 183 D N -1.301 119.059 120.400 -0.066 0.000 2.506 183 D HA 0.019 4.659 4.640 -0.000 0.000 0.254 183 D C 0.760 177.163 176.300 0.172 0.000 1.089 183 D CA -0.630 53.425 54.000 0.093 0.000 1.050 183 D CB 0.713 41.545 40.800 0.053 0.000 1.221 183 D HN -0.080 nan 8.370 nan 0.000 0.589 184 Q N 0.409 120.325 119.800 0.193 0.000 2.030 184 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 184 Q C 2.039 178.119 176.000 0.134 0.000 0.986 184 Q CA 2.073 57.999 55.803 0.205 0.000 0.843 184 Q CB -0.206 28.606 28.738 0.124 0.000 0.904 184 Q HN 0.698 nan 8.270 nan 0.000 0.420 185 R N -0.788 119.762 120.500 0.084 0.000 2.117 185 R HA -0.234 4.106 4.340 -0.000 0.000 0.243 185 R C 2.250 178.570 176.300 0.033 0.000 1.143 185 R CA 1.817 57.946 56.100 0.048 0.000 0.968 185 R CB -1.154 29.172 30.300 0.042 0.000 0.863 185 R HN 0.401 nan 8.270 nan 0.000 0.444 186 Y N 0.865 121.113 120.300 -0.086 0.000 2.114 186 Y HA -0.161 4.388 4.550 -0.000 0.000 0.284 186 Y C 1.721 177.536 175.900 -0.141 0.000 1.143 186 Y CA 1.706 59.703 58.100 -0.172 0.000 1.135 186 Y CB -0.424 37.831 38.460 -0.340 0.000 0.980 186 Y HN -0.007 nan 8.280 nan 0.000 0.499 187 F N -0.199 119.725 119.950 -0.043 0.000 2.293 187 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 187 F C 2.646 178.342 175.800 -0.174 0.000 1.086 187 F CA 1.366 59.289 58.000 -0.130 0.000 1.375 187 F CB -1.001 38.057 39.000 0.096 0.000 1.045 187 F HN -0.000 nan 8.300 nan 0.000 0.516 188 S N 0.442 116.160 115.700 0.029 0.000 2.353 188 S HA -0.205 4.265 4.470 -0.000 0.000 0.222 188 S C 2.114 176.660 174.600 -0.091 0.000 1.035 188 S CA 1.336 59.516 58.200 -0.033 0.000 1.025 188 S CB -0.700 62.485 63.200 -0.025 0.000 0.902 188 S HN 0.326 nan 8.310 nan 0.000 0.440 189 L N 1.643 122.779 121.223 -0.146 0.000 1.971 189 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 189 L C 2.365 179.126 176.870 -0.182 0.000 1.072 189 L CA 2.213 56.958 54.840 -0.158 0.000 0.758 189 L CB -0.886 41.063 42.059 -0.183 0.000 0.889 189 L HN 0.273 nan 8.230 nan 0.000 0.433 190 A N -1.169 121.465 122.820 -0.310 0.000 1.877 190 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 190 A C 2.341 179.866 177.584 -0.097 0.000 1.186 190 A CA 2.583 54.486 52.037 -0.223 0.000 0.620 190 A CB -1.466 17.349 19.000 -0.310 0.000 0.822 190 A HN 0.648 nan 8.150 nan 0.000 0.443 191 T N -1.558 112.958 114.554 -0.063 0.000 2.746 191 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 191 T C 1.965 176.631 174.700 -0.057 0.000 1.039 191 T CA 1.603 63.677 62.100 -0.044 0.000 1.142 191 T CB -0.290 68.553 68.868 -0.041 0.000 0.866 191 T HN 0.414 nan 8.240 nan 0.000 0.444 192 R N 1.461 121.923 120.500 -0.064 0.000 2.075 192 R HA 0.188 4.528 4.340 -0.000 0.000 0.232 192 R C 2.388 178.658 176.300 -0.050 0.000 1.126 192 R CA 1.141 57.206 56.100 -0.058 0.000 0.963 192 R CB -0.962 29.303 30.300 -0.058 0.000 0.858 192 R HN 0.542 nan 8.270 nan 0.000 0.435 193 I N 0.531 121.070 120.570 -0.052 0.000 2.127 193 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 193 I C 2.322 178.416 176.117 -0.037 0.000 1.075 193 I CA 1.539 62.815 61.300 -0.040 0.000 1.334 193 I CB -0.725 37.253 38.000 -0.037 0.000 1.040 193 I HN 0.327 nan 8.210 nan 0.000 0.405 194 A N 0.936 123.731 122.820 -0.042 0.000 1.908 194 A HA -0.211 4.108 4.320 -0.000 0.000 0.218 194 A C 2.556 180.116 177.584 -0.041 0.000 1.181 194 A CA 2.174 54.186 52.037 -0.041 0.000 0.627 194 A CB -0.852 18.120 19.000 -0.046 0.000 0.818 194 A HN 0.474 nan 8.150 nan 0.000 0.445 195 A N -0.618 122.176 122.820 -0.044 0.000 1.898 195 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 195 A C 1.978 179.539 177.584 -0.039 0.000 1.181 195 A CA 2.000 54.010 52.037 -0.044 0.000 0.620 195 A CB -0.478 18.491 19.000 -0.050 0.000 0.819 195 A HN 0.602 nan 8.150 nan 0.000 0.442 196 E N -1.033 119.145 120.200 -0.037 0.000 2.072 196 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 196 E C 1.951 178.535 176.600 -0.028 0.000 0.985 196 E CA 1.384 57.765 56.400 -0.031 0.000 0.801 196 E CB -0.194 29.489 29.700 -0.029 0.000 0.750 196 E HN 0.368 nan 8.360 nan 0.000 0.452 197 M N -1.156 118.427 119.600 -0.028 0.000 2.202 197 M HA 0.003 4.483 4.480 -0.000 0.000 0.262 197 M C 1.663 177.946 176.300 -0.028 0.000 1.063 197 M CA 1.879 57.163 55.300 -0.027 0.000 1.097 197 M CB -0.469 32.113 32.600 -0.030 0.000 1.382 197 M HN 0.396 nan 8.290 nan 0.000 0.413 198 G N -2.008 106.774 108.800 -0.031 0.000 2.870 198 G HA2 0.097 4.057 3.960 -0.000 0.000 0.216 198 G HA3 0.097 4.057 3.960 -0.000 0.000 0.216 198 G C 0.161 175.042 174.900 -0.032 0.000 0.973 198 G CA -0.091 44.991 45.100 -0.030 0.000 0.807 198 G HN 0.735 nan 8.290 nan 0.000 0.573 199 A N 0.216 123.016 122.820 -0.034 0.000 2.477 199 A HA 0.599 4.919 4.320 -0.000 0.000 0.246 199 A C 1.209 178.775 177.584 -0.031 0.000 1.078 199 A CA 0.870 52.887 52.037 -0.033 0.000 0.770 199 A CB 0.493 19.471 19.000 -0.037 0.000 1.011 199 A HN 0.300 nan 8.150 nan 0.000 0.494 200 Q N 0.856 120.642 119.800 -0.023 0.000 2.269 200 Q HA 0.229 4.569 4.340 -0.000 0.000 0.201 200 Q C -0.222 175.770 176.000 -0.013 0.000 0.946 200 Q CA 1.093 56.883 55.803 -0.021 0.000 0.877 200 Q CB 0.099 28.831 28.738 -0.011 0.000 0.963 200 Q HN 0.787 nan 8.270 nan 0.000 0.472 201 I N 0.668 121.244 120.570 0.010 0.000 2.465 201 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 201 I C -0.877 175.246 176.117 0.011 0.000 1.014 201 I CA -0.997 60.329 61.300 0.043 0.000 1.093 201 I CB 1.930 40.008 38.000 0.131 0.000 1.267 201 I HN -0.102 nan 8.210 nan 0.000 0.431 202 I N 5.151 125.723 120.570 0.004 0.000 2.377 202 I HA 0.386 4.555 4.170 -0.000 0.000 0.293 202 I C -0.119 175.988 176.117 -0.016 0.000 0.987 202 I CA -0.602 60.685 61.300 -0.021 0.000 1.185 202 I CB 1.564 39.540 38.000 -0.039 0.000 1.341 202 I HN 0.602 nan 8.210 nan 0.000 0.455 203 K N 3.884 124.255 120.400 -0.049 0.000 2.292 203 K HA 0.664 4.984 4.320 -0.000 0.000 0.257 203 K C -0.670 175.838 176.600 -0.152 0.000 0.940 203 K CA -0.213 56.027 56.287 -0.079 0.000 0.811 203 K CB 1.835 34.282 32.500 -0.089 0.000 1.120 203 K HN 0.771 nan 8.250 nan 0.000 0.428 204 T N 1.772 116.206 114.554 -0.199 0.000 2.671 204 T HA 0.400 4.750 4.350 -0.000 0.000 0.300 204 T C -1.697 172.735 174.700 -0.448 0.000 1.238 204 T CA -0.541 61.362 62.100 -0.329 0.000 1.020 204 T CB 0.284 69.037 68.868 -0.192 0.000 1.503 204 T HN 0.363 nan 8.240 nan 0.000 0.497 205 Y N 0.663 120.760 120.300 -0.339 0.000 2.376 205 Y HA 0.559 5.109 4.550 -0.000 0.000 0.325 205 Y C -0.051 175.724 175.900 -0.209 0.000 1.199 205 Y CA -0.720 57.221 58.100 -0.266 0.000 1.206 205 Y CB 0.672 38.959 38.460 -0.287 0.000 1.229 205 Y HN 0.618 nan 8.280 nan 0.000 0.480 206 Y N 1.199 121.484 120.300 -0.024 0.000 2.336 206 Y HA 0.508 5.058 4.550 -0.000 0.000 0.331 206 Y C -0.834 175.042 175.900 -0.041 0.000 1.211 206 Y CA -0.392 57.564 58.100 -0.241 0.000 1.346 206 Y CB 0.718 38.963 38.460 -0.357 0.000 1.271 206 Y HN 0.365 nan 8.280 nan 0.000 0.538 207 V N 6.488 125.832 119.914 -0.949 0.000 2.638 207 V HA 0.136 4.256 4.120 -0.000 0.000 0.306 207 V C 0.307 176.075 176.094 -0.543 0.000 1.052 207 V CA -0.573 61.511 62.300 -0.359 0.000 0.885 207 V CB 1.823 33.681 31.823 0.057 0.000 0.999 207 V HN 0.966 nan 8.190 nan 0.000 0.424 208 E N 2.603 122.781 120.200 -0.036 0.000 2.150 208 E HA -0.064 4.285 4.350 -0.000 0.000 0.193 208 E C 0.833 177.484 176.600 0.085 0.000 0.985 208 E CA 0.942 57.427 56.400 0.141 0.000 0.814 208 E CB 0.301 30.110 29.700 0.180 0.000 0.752 208 E HN 0.408 nan 8.360 nan 0.000 0.466 209 K N -0.796 119.637 120.400 0.055 0.000 2.358 209 K HA 0.298 4.618 4.320 -0.000 0.000 0.260 209 K C -0.373 176.266 176.600 0.065 0.000 0.956 209 K CA 0.288 56.616 56.287 0.067 0.000 0.834 209 K CB 1.406 33.947 32.500 0.068 0.000 1.102 209 K HN 0.184 nan 8.250 nan 0.000 0.431 210 G N 4.124 112.968 108.800 0.074 0.000 2.132 210 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.234 210 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.234 210 G C 0.307 175.249 174.900 0.071 0.000 0.989 210 G CA 0.180 45.320 45.100 0.067 0.000 0.676 210 G HN 0.700 nan 8.290 nan 0.000 0.522 211 F N 1.431 121.313 119.950 -0.114 0.000 2.202 211 F HA -0.037 4.490 4.527 -0.000 0.000 0.301 211 F C 2.402 178.167 175.800 -0.059 0.000 1.082 211 F CA 2.400 60.308 58.000 -0.153 0.000 1.313 211 F CB 0.058 38.869 39.000 -0.315 0.000 1.024 211 F HN 0.434 nan 8.300 nan 0.000 0.495 212 E N -0.068 120.143 120.200 0.018 0.000 2.085 212 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 212 E C 2.283 178.808 176.600 -0.125 0.000 0.994 212 E CA 1.527 57.898 56.400 -0.050 0.000 0.801 212 E CB -0.334 29.382 29.700 0.026 0.000 0.743 212 E HN 0.475 nan 8.360 nan 0.000 0.453 213 R N 0.496 120.943 120.500 -0.090 0.000 2.096 213 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 213 R C 2.494 178.711 176.300 -0.138 0.000 1.127 213 R CA 0.955 57.005 56.100 -0.083 0.000 0.968 213 R CB -0.241 30.036 30.300 -0.038 0.000 0.861 213 R HN 0.190 nan 8.270 nan 0.000 0.440 214 I N -0.073 120.369 120.570 -0.212 0.000 2.142 214 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 214 I C 2.184 178.108 176.117 -0.322 0.000 1.078 214 I CA 1.332 62.474 61.300 -0.264 0.000 1.343 214 I CB -0.390 37.394 38.000 -0.361 0.000 1.046 214 I HN 0.010 nan 8.210 nan 0.000 0.405 215 V N 1.159 120.789 119.914 -0.474 0.000 2.287 215 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 215 V C 2.729 178.704 176.094 -0.197 0.000 1.053 215 V CA 2.161 64.254 62.300 -0.346 0.000 1.027 215 V CB -0.950 30.677 31.823 -0.327 0.000 0.646 215 V HN 0.518 nan 8.190 nan 0.000 0.447 216 A N 0.224 122.947 122.820 -0.162 0.000 1.902 216 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 216 A C 2.358 179.887 177.584 -0.093 0.000 1.181 216 A CA 1.906 53.880 52.037 -0.105 0.000 0.623 216 A CB -1.127 17.826 19.000 -0.079 0.000 0.818 216 A HN 0.563 nan 8.150 nan 0.000 0.443 217 G N -1.712 107.029 108.800 -0.099 0.000 2.534 217 G HA2 0.003 3.962 3.960 -0.000 0.000 0.217 217 G HA3 0.003 3.962 3.960 -0.000 0.000 0.217 217 G C 0.681 175.531 174.900 -0.084 0.000 1.128 217 G CA 0.873 45.924 45.100 -0.081 0.000 0.784 217 G HN 0.519 nan 8.290 nan 0.000 0.542 218 C N 2.171 121.408 119.300 -0.104 0.000 2.415 218 C HA 0.505 4.964 4.460 -0.000 0.000 0.369 218 C C -0.821 174.116 174.990 -0.088 0.000 1.279 218 C CA -1.817 57.143 59.018 -0.095 0.000 1.886 218 C CB 1.397 29.069 27.740 -0.112 0.000 2.468 218 C HN 0.249 nan 8.230 nan 0.000 0.553 219 P HA 0.066 nan 4.420 nan 0.000 0.255 219 P C -0.092 177.159 177.300 -0.081 0.000 1.248 219 P CA 0.719 63.776 63.100 -0.071 0.000 0.807 219 P CB -0.124 31.541 31.700 -0.057 0.000 1.150 220 V N -5.438 114.422 119.914 -0.090 0.000 3.160 220 V HA 0.696 4.816 4.120 -0.000 0.000 0.310 220 V C -3.171 172.848 176.094 -0.126 0.000 1.181 220 V CA -3.389 58.848 62.300 -0.106 0.000 1.047 220 V CB 1.214 32.988 31.823 -0.082 0.000 1.068 220 V HN -0.370 nan 8.190 nan 0.000 0.441 221 P HA 0.358 nan 4.420 nan 0.000 0.266 221 P C -0.716 176.552 177.300 -0.055 0.000 1.195 221 P CA 0.428 63.405 63.100 -0.204 0.000 0.768 221 P CB 0.320 31.705 31.700 -0.525 0.000 0.838 222 I N 2.578 123.143 120.570 -0.010 0.000 2.474 222 I HA 0.334 4.504 4.170 -0.000 0.000 0.294 222 I C -0.455 175.736 176.117 0.123 0.000 1.005 222 I CA -0.828 60.495 61.300 0.038 0.000 1.113 222 I CB 1.869 39.863 38.000 -0.009 0.000 1.289 222 I HN -0.024 nan 8.210 nan 0.000 0.436 223 V N 6.787 126.766 119.914 0.109 0.000 2.680 223 V HA 0.494 4.614 4.120 -0.000 0.000 0.309 223 V C -0.317 175.810 176.094 0.055 0.000 1.052 223 V CA -0.663 61.698 62.300 0.103 0.000 0.908 223 V CB 2.274 34.141 31.823 0.073 0.000 1.001 223 V HN 0.550 nan 8.190 nan 0.000 0.431 224 I N 1.902 122.508 120.570 0.060 0.000 2.460 224 I HA 0.944 5.114 4.170 -0.000 0.000 0.298 224 I C 0.173 176.278 176.117 -0.021 0.000 0.989 224 I CA -0.440 60.872 61.300 0.020 0.000 1.173 224 I CB 1.747 39.788 38.000 0.068 0.000 1.338 224 I HN 0.601 nan 8.210 nan 0.000 0.456 225 A N 4.010 126.760 122.820 -0.116 0.000 2.316 225 A HA 0.633 4.953 4.320 -0.000 0.000 0.284 225 A C 1.155 178.820 177.584 0.135 0.000 1.115 225 A CA -0.008 52.005 52.037 -0.039 0.000 0.812 225 A CB 0.807 19.671 19.000 -0.227 0.000 1.064 225 A HN 1.050 nan 8.150 nan 0.000 0.489 226 G N 0.526 109.431 108.800 0.175 0.000 2.403 226 G HA2 0.421 4.381 3.960 -0.000 0.000 0.216 226 G HA3 0.421 4.381 3.960 -0.000 0.000 0.216 226 G C 1.139 176.165 174.900 0.211 0.000 1.154 226 G CA 0.977 46.170 45.100 0.155 0.000 0.784 226 G HN 2.303 nan 8.290 nan 0.000 0.538 227 G N 0.135 109.116 108.800 0.302 0.000 2.584 227 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.229 227 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.229 227 G C 0.123 175.088 174.900 0.109 0.000 1.320 227 G CA 0.054 45.295 45.100 0.234 0.000 0.891 227 G HN 1.090 nan 8.290 nan 0.000 0.573 228 K N 0.225 120.655 120.400 0.051 0.000 2.440 228 K HA 0.452 4.772 4.320 -0.000 0.000 0.270 228 K C 0.501 177.089 176.600 -0.020 0.000 0.980 228 K CA 0.341 56.633 56.287 0.009 0.000 0.953 228 K CB 0.569 33.070 32.500 0.002 0.000 0.925 228 K HN 0.689 nan 8.250 nan 0.000 0.497 229 K N 2.303 122.668 120.400 -0.058 0.000 2.489 229 K HA 0.079 4.399 4.320 -0.000 0.000 0.278 229 K C -0.963 175.605 176.600 -0.054 0.000 1.000 229 K CA 0.229 56.465 56.287 -0.085 0.000 1.012 229 K CB 0.241 32.673 32.500 -0.113 0.000 0.903 229 K HN 0.599 nan 8.250 nan 0.000 0.485 230 L N 5.351 126.540 121.223 -0.057 0.000 2.309 230 L HA 0.574 4.913 4.340 -0.000 0.000 0.261 230 L C -2.136 174.708 176.870 -0.043 0.000 1.021 230 L CA -2.793 52.024 54.840 -0.038 0.000 0.823 230 L CB 2.024 44.064 42.059 -0.032 0.000 1.366 230 L HN 0.681 nan 8.230 nan 0.000 0.423 231 P HA 0.018 nan 4.420 nan 0.000 0.265 231 P C -0.292 176.990 177.300 -0.029 0.000 1.193 231 P CA 0.067 63.165 63.100 -0.002 0.000 0.765 231 P CB 0.893 32.610 31.700 0.029 0.000 0.823 232 E N 2.533 122.683 120.200 -0.082 0.000 2.086 232 E HA -0.236 4.114 4.350 -0.000 0.000 0.200 232 E C 2.080 178.624 176.600 -0.092 0.000 1.012 232 E CA 1.348 57.607 56.400 -0.235 0.000 0.812 232 E CB -0.489 28.810 29.700 -0.668 0.000 0.743 232 E HN 0.397 nan 8.360 nan 0.000 0.453 233 R N 0.935 121.524 120.500 0.147 0.000 2.119 233 R HA -0.242 4.097 4.340 -0.000 0.000 0.246 233 R C 1.860 178.203 176.300 0.072 0.000 1.146 233 R CA 2.002 58.267 56.100 0.276 0.000 0.962 233 R CB -0.213 30.226 30.300 0.231 0.000 0.863 233 R HN 0.362 nan 8.270 nan 0.000 0.442 234 E N -0.679 119.535 120.200 0.024 0.000 2.107 234 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 234 E C 1.964 178.541 176.600 -0.037 0.000 0.982 234 E CA 0.901 57.294 56.400 -0.011 0.000 0.809 234 E CB -0.067 29.627 29.700 -0.011 0.000 0.756 234 E HN 0.434 nan 8.360 nan 0.000 0.459 235 A N 1.447 124.235 122.820 -0.053 0.000 1.877 235 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 235 A C 2.212 179.756 177.584 -0.067 0.000 1.186 235 A CA 1.027 53.020 52.037 -0.072 0.000 0.620 235 A CB -0.708 18.234 19.000 -0.095 0.000 0.822 235 A HN 0.117 nan 8.150 nan 0.000 0.443 236 L N -0.757 120.432 121.223 -0.057 0.000 2.012 236 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 236 L C 2.763 179.652 176.870 0.031 0.000 1.073 236 L CA 1.671 56.503 54.840 -0.012 0.000 0.748 236 L CB -0.629 41.433 42.059 0.004 0.000 0.891 236 L HN 0.425 nan 8.230 nan 0.000 0.431 237 E N 0.246 120.450 120.200 0.006 0.000 2.085 237 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 237 E C 2.162 178.748 176.600 -0.023 0.000 0.994 237 E CA 1.900 58.304 56.400 0.007 0.000 0.801 237 E CB -0.174 29.503 29.700 -0.038 0.000 0.743 237 E HN 0.484 nan 8.360 nan 0.000 0.453 238 M N -0.072 119.447 119.600 -0.134 0.000 2.080 238 M HA -0.214 4.266 4.480 -0.000 0.000 0.260 238 M C 2.511 178.620 176.300 -0.317 0.000 1.068 238 M CA 1.819 56.912 55.300 -0.344 0.000 1.109 238 M CB -0.384 32.049 32.600 -0.279 0.000 1.342 238 M HN 0.131 nan 8.290 nan 0.000 0.405 239 C N -0.057 119.164 119.300 -0.131 0.000 2.393 239 C HA -0.226 4.234 4.460 -0.000 0.000 0.276 239 C C 2.322 177.293 174.990 -0.032 0.000 1.215 239 C CA 1.389 60.363 59.018 -0.073 0.000 1.743 239 C CB -1.624 26.113 27.740 -0.006 0.000 2.044 239 C HN 0.926 nan 8.230 nan 0.000 0.464 240 W N 1.030 122.262 121.300 -0.115 0.000 2.338 240 W HA -0.200 4.460 4.660 -0.000 0.000 0.304 240 W C 2.555 179.030 176.519 -0.074 0.000 1.212 240 W CA 1.687 58.993 57.345 -0.066 0.000 1.264 240 W CB -0.329 29.104 29.460 -0.045 0.000 1.142 240 W HN 0.346 nan 8.180 nan 0.000 0.512 241 Q N 0.067 119.977 119.800 0.183 0.000 2.050 241 Q HA -0.179 4.160 4.340 -0.000 0.000 0.202 241 Q C 2.398 178.346 176.000 -0.086 0.000 0.980 241 Q CA 1.932 57.772 55.803 0.061 0.000 0.840 241 Q CB -1.381 27.305 28.738 -0.085 0.000 0.898 241 Q HN 0.438 nan 8.270 nan 0.000 0.424 242 A N 1.409 124.088 122.820 -0.235 0.000 1.865 242 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 242 A C 2.106 179.702 177.584 0.021 0.000 1.191 242 A CA 1.387 53.361 52.037 -0.105 0.000 0.623 242 A CB -0.572 18.322 19.000 -0.177 0.000 0.826 242 A HN 0.252 nan 8.150 nan 0.000 0.444 243 I N 0.400 120.906 120.570 -0.107 0.000 2.127 243 I HA -0.233 3.936 4.170 -0.000 0.000 0.241 243 I C 2.206 178.194 176.117 -0.214 0.000 1.075 243 I CA 2.203 63.420 61.300 -0.138 0.000 1.334 243 I CB -1.678 36.196 38.000 -0.210 0.000 1.040 243 I HN 0.421 nan 8.210 nan 0.000 0.405 244 D N 0.714 120.838 120.400 -0.461 0.000 2.190 244 D HA -0.240 4.400 4.640 -0.000 0.000 0.200 244 D C 1.841 178.050 176.300 -0.151 0.000 0.992 244 D CA 1.331 55.034 54.000 -0.495 0.000 0.854 244 D CB 0.012 40.241 40.800 -0.952 0.000 0.936 244 D HN 0.430 nan 8.370 nan 0.000 0.462 245 Q N -1.576 118.230 119.800 0.010 0.000 2.222 245 Q HA 0.323 4.663 4.340 -0.000 0.000 0.206 245 Q C 0.874 176.972 176.000 0.164 0.000 0.877 245 Q CA 0.343 56.243 55.803 0.161 0.000 0.958 245 Q CB 0.942 29.911 28.738 0.385 0.000 1.075 245 Q HN 0.361 nan 8.270 nan 0.000 0.483 246 G N 0.227 109.077 108.800 0.084 0.000 2.163 246 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.213 246 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.213 246 G C 0.246 175.186 174.900 0.067 0.000 0.991 246 G CA -0.194 44.928 45.100 0.037 0.000 0.653 246 G HN 0.492 nan 8.290 nan 0.000 0.518 247 A N 0.202 123.133 122.820 0.184 0.000 2.425 247 A HA 0.692 5.012 4.320 -0.000 0.000 0.242 247 A C 1.437 179.080 177.584 0.099 0.000 1.077 247 A CA 1.180 53.333 52.037 0.193 0.000 0.781 247 A CB 0.483 19.666 19.000 0.304 0.000 1.020 247 A HN 0.965 nan 8.150 nan 0.000 0.494 248 S N 0.015 115.785 115.700 0.117 0.000 2.535 248 S HA 0.442 4.912 4.470 -0.000 0.000 0.214 248 S C 0.714 175.462 174.600 0.246 0.000 0.980 248 S CA 0.444 58.734 58.200 0.150 0.000 0.907 248 S CB 0.138 63.403 63.200 0.109 0.000 0.790 248 S HN 1.481 nan 8.310 nan 0.000 0.510 249 G N 0.787 109.695 108.800 0.179 0.000 2.506 249 G HA2 0.498 4.458 3.960 -0.000 0.000 0.292 249 G HA3 0.498 4.458 3.960 -0.000 0.000 0.292 249 G C -1.680 173.266 174.900 0.077 0.000 1.425 249 G CA -0.259 44.907 45.100 0.110 0.000 0.788 249 G HN 0.528 nan 8.290 nan 0.000 0.490 250 V N -1.787 118.155 119.914 0.047 0.000 2.789 250 V HA 0.847 4.966 4.120 -0.000 0.000 0.311 250 V C -1.657 174.459 176.094 0.036 0.000 1.073 250 V CA -0.939 61.383 62.300 0.038 0.000 0.921 250 V CB 2.111 33.948 31.823 0.023 0.000 1.009 250 V HN 0.831 nan 8.190 nan 0.000 0.426 251 D N 5.291 125.717 120.400 0.044 0.000 2.440 251 D HA 0.466 5.105 4.640 -0.000 0.000 0.239 251 D C -0.477 175.885 176.300 0.104 0.000 1.084 251 D CA -0.485 53.560 54.000 0.075 0.000 0.843 251 D CB 1.487 42.329 40.800 0.069 0.000 1.097 251 D HN 0.552 nan 8.370 nan 0.000 0.531 252 M N 3.765 123.432 119.600 0.112 0.000 2.069 252 M HA 0.346 4.825 4.480 -0.000 0.000 0.349 252 M C 1.059 177.482 176.300 0.205 0.000 1.194 252 M CA -0.507 54.858 55.300 0.107 0.000 1.081 252 M CB 0.823 33.449 32.600 0.042 0.000 1.500 252 M HN 0.554 nan 8.290 nan 0.000 0.438 253 G N 2.935 111.907 108.800 0.286 0.000 2.648 253 G HA2 -0.034 3.925 3.960 -0.000 0.000 0.217 253 G HA3 -0.034 3.925 3.960 -0.000 0.000 0.217 253 G C 1.397 176.307 174.900 0.017 0.000 1.386 253 G CA 0.128 45.627 45.100 0.666 0.000 0.920 253 G HN 0.530 nan 8.290 nan 0.000 0.540 254 R N 0.643 120.910 120.500 -0.388 0.000 2.103 254 R HA -0.045 4.295 4.340 -0.000 0.000 0.242 254 R C 2.302 178.160 176.300 -0.737 0.000 1.142 254 R CA 1.374 56.840 56.100 -1.056 0.000 0.960 254 R CB -0.402 29.660 30.300 -0.397 0.000 0.858 254 R HN 0.280 nan 8.270 nan 0.000 0.439 255 N N -0.023 118.479 118.700 -0.330 0.000 2.588 255 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 255 N C 1.146 176.532 175.510 -0.206 0.000 1.094 255 N CA 1.046 53.967 53.050 -0.216 0.000 0.921 255 N CB 0.177 38.596 38.487 -0.114 0.000 0.959 255 N HN 0.330 nan 8.380 nan 0.000 0.448 256 I N -0.816 119.614 120.570 -0.233 0.000 3.523 256 I HA -0.050 4.119 4.170 -0.000 0.000 0.244 256 I C 1.660 177.725 176.117 -0.086 0.000 1.110 256 I CA 0.216 61.464 61.300 -0.087 0.000 1.517 256 I CB -0.610 37.443 38.000 0.088 0.000 1.505 256 I HN -0.090 nan 8.210 nan 0.000 0.460 257 F N 1.237 121.191 119.950 0.006 0.000 2.333 257 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 257 F C 2.244 178.027 175.800 -0.028 0.000 1.083 257 F CA 0.814 58.805 58.000 -0.015 0.000 1.395 257 F CB -0.958 38.041 39.000 -0.002 0.000 1.056 257 F HN 0.078 nan 8.300 nan 0.000 0.529 258 Q N 0.457 120.028 119.800 -0.381 0.000 2.354 258 Q HA 0.068 4.408 4.340 -0.000 0.000 0.203 258 Q C 1.035 176.954 176.000 -0.136 0.000 0.933 258 Q CA 0.123 55.785 55.803 -0.234 0.000 0.901 258 Q CB 0.192 28.734 28.738 -0.328 0.000 1.007 258 Q HN 0.375 nan 8.270 nan 0.000 0.495 259 S N 0.857 116.481 115.700 -0.126 0.000 2.568 259 S HA -0.066 4.404 4.470 -0.000 0.000 0.282 259 S C 0.553 175.137 174.600 -0.027 0.000 1.338 259 S CA -0.380 57.791 58.200 -0.048 0.000 1.045 259 S CB 0.505 63.689 63.200 -0.028 0.000 0.873 259 S HN 0.182 nan 8.310 nan 0.000 0.516 260 D N 1.285 121.681 120.400 -0.006 0.000 2.264 260 D HA -0.030 4.610 4.640 -0.000 0.000 0.208 260 D C 0.179 176.252 176.300 -0.377 0.000 0.966 260 D CA 1.166 55.060 54.000 -0.177 0.000 0.864 260 D CB -0.051 40.629 40.800 -0.201 0.000 0.933 260 D HN 0.621 nan 8.370 nan 0.000 0.499 261 H N -0.727 118.368 119.070 0.042 0.000 2.348 261 H HA 0.188 4.744 4.556 -0.000 0.000 0.232 261 H C -1.772 173.588 175.328 0.053 0.000 1.419 261 H CA -1.369 54.703 56.048 0.039 0.000 1.416 261 H CB 1.656 31.439 29.762 0.035 0.000 1.510 261 H HN -0.033 nan 8.280 nan 0.000 0.507 262 P HA -0.177 nan 4.420 nan 0.000 0.213 262 P C 1.908 179.205 177.300 -0.005 0.000 1.170 262 P CA 0.760 63.874 63.100 0.024 0.000 0.898 262 P CB 0.456 32.156 31.700 0.000 0.000 0.787 263 V N 0.084 119.960 119.914 -0.062 0.000 2.332 263 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 263 V C 2.466 178.477 176.094 -0.137 0.000 1.055 263 V CA 2.265 64.438 62.300 -0.212 0.000 1.038 263 V CB -1.789 29.848 31.823 -0.309 0.000 0.651 263 V HN 0.108 nan 8.190 nan 0.000 0.450 264 A N -0.588 122.228 122.820 -0.008 0.000 1.908 264 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 264 A C 2.167 179.828 177.584 0.129 0.000 1.181 264 A CA 2.489 54.566 52.037 0.066 0.000 0.627 264 A CB -0.578 18.476 19.000 0.090 0.000 0.818 264 A HN 0.465 nan 8.150 nan 0.000 0.445 265 M N -0.151 119.514 119.600 0.109 0.000 2.080 265 M HA -0.138 4.342 4.480 -0.000 0.000 0.260 265 M C 2.126 178.394 176.300 -0.053 0.000 1.068 265 M CA 1.919 57.178 55.300 -0.069 0.000 1.109 265 M CB -0.724 31.800 32.600 -0.128 0.000 1.342 265 M HN 0.459 nan 8.290 nan 0.000 0.405 266 M N -0.172 119.408 119.600 -0.034 0.000 2.080 266 M HA -0.275 4.205 4.480 -0.000 0.000 0.260 266 M C 1.904 178.196 176.300 -0.013 0.000 1.068 266 M CA 1.867 57.157 55.300 -0.017 0.000 1.109 266 M CB -0.803 31.795 32.600 -0.003 0.000 1.342 266 M HN 0.238 nan 8.290 nan 0.000 0.405 267 K N 0.599 120.987 120.400 -0.020 0.000 2.152 267 K HA -0.082 4.237 4.320 -0.000 0.000 0.206 267 K C 2.135 178.755 176.600 0.033 0.000 1.048 267 K CA 1.490 57.785 56.287 0.013 0.000 0.933 267 K CB -0.514 31.990 32.500 0.007 0.000 0.721 267 K HN 0.322 nan 8.250 nan 0.000 0.447 268 A N 1.722 124.556 122.820 0.022 0.000 1.865 268 A HA -0.131 4.188 4.320 -0.000 0.000 0.217 268 A C 2.527 180.124 177.584 0.022 0.000 1.191 268 A CA 1.676 53.727 52.037 0.024 0.000 0.623 268 A CB -0.812 18.163 19.000 -0.041 0.000 0.826 268 A HN 0.082 nan 8.150 nan 0.000 0.444 269 V N 0.541 120.450 119.914 -0.008 0.000 2.407 269 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 269 V C 2.658 178.747 176.094 -0.009 0.000 1.055 269 V CA 2.056 64.354 62.300 -0.004 0.000 1.049 269 V CB -1.039 30.775 31.823 -0.014 0.000 0.662 269 V HN 0.619 nan 8.190 nan 0.000 0.455 270 Q N 0.334 120.113 119.800 -0.035 0.000 2.096 270 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 270 Q C 2.479 178.450 176.000 -0.050 0.000 0.982 270 Q CA 1.997 57.725 55.803 -0.125 0.000 0.850 270 Q CB -0.547 28.132 28.738 -0.099 0.000 0.901 270 Q HN 0.665 nan 8.270 nan 0.000 0.422 271 A N 0.955 123.826 122.820 0.086 0.000 1.858 271 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 271 A C 2.476 180.152 177.584 0.153 0.000 1.190 271 A CA 1.637 53.789 52.037 0.192 0.000 0.617 271 A CB -0.933 18.170 19.000 0.172 0.000 0.827 271 A HN 0.198 nan 8.150 nan 0.000 0.443 272 V N -0.371 119.620 119.914 0.129 0.000 2.287 272 V HA -0.263 3.856 4.120 -0.000 0.000 0.248 272 V C 2.584 178.721 176.094 0.071 0.000 1.053 272 V CA 2.187 64.575 62.300 0.146 0.000 1.027 272 V CB -0.833 31.080 31.823 0.151 0.000 0.646 272 V HN 0.385 nan 8.190 nan 0.000 0.447 273 V N -0.608 119.339 119.914 0.055 0.000 2.239 273 V HA -0.235 3.885 4.120 -0.000 0.000 0.242 273 V C 2.220 178.376 176.094 0.103 0.000 1.038 273 V CA 2.245 64.593 62.300 0.079 0.000 1.002 273 V CB -0.827 31.087 31.823 0.151 0.000 0.641 273 V HN 0.620 nan 8.190 nan 0.000 0.449 274 H N -1.399 117.550 119.070 -0.202 0.000 2.415 274 H HA 0.009 4.565 4.556 -0.000 0.000 0.297 274 H C 1.998 177.154 175.328 -0.287 0.000 1.048 274 H CA 1.245 57.101 56.048 -0.319 0.000 1.365 274 H CB 0.260 29.678 29.762 -0.574 0.000 1.421 274 H HN 0.494 nan 8.280 nan 0.000 0.533 275 H N -0.529 118.641 119.070 0.168 0.000 2.622 275 H HA 0.094 4.650 4.556 -0.000 0.000 0.269 275 H C 0.748 176.131 175.328 0.091 0.000 0.977 275 H CA -0.028 56.086 56.048 0.109 0.000 1.179 275 H CB 0.609 30.429 29.762 0.095 0.000 1.458 275 H HN 0.351 nan 8.280 nan 0.000 0.531 276 N N 0.563 119.364 118.700 0.169 0.000 2.984 276 N HA -0.160 4.580 4.740 -0.000 0.000 0.227 276 N C -0.257 175.387 175.510 0.224 0.000 0.903 276 N CA 0.461 53.599 53.050 0.147 0.000 0.995 276 N CB -0.584 37.978 38.487 0.125 0.000 1.065 276 N HN 0.357 nan 8.380 nan 0.000 0.585 277 E N 1.354 121.692 120.200 0.229 0.000 2.467 277 E HA -0.025 4.325 4.350 -0.000 0.000 0.264 277 E C 0.864 177.657 176.600 0.321 0.000 1.020 277 E CA 0.629 57.162 56.400 0.222 0.000 0.945 277 E CB 0.503 30.310 29.700 0.178 0.000 0.942 277 E HN 0.352 nan 8.360 nan 0.000 0.449 278 T N -0.182 114.505 114.554 0.222 0.000 2.868 278 T HA 0.302 4.652 4.350 -0.000 0.000 0.292 278 T C 1.355 176.029 174.700 -0.043 0.000 1.028 278 T CA -0.014 62.125 62.100 0.066 0.000 1.059 278 T CB 1.198 70.023 68.868 -0.072 0.000 0.991 278 T HN 0.411 nan 8.240 nan 0.000 0.531 279 A N 2.772 125.391 122.820 -0.337 0.000 1.903 279 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 279 A C 2.022 179.592 177.584 -0.024 0.000 1.191 279 A CA 2.387 54.349 52.037 -0.125 0.000 0.638 279 A CB -1.219 17.643 19.000 -0.230 0.000 0.823 279 A HN 0.946 nan 8.150 nan 0.000 0.451 280 D N -0.742 119.607 120.400 -0.086 0.000 2.084 280 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 280 D C 2.213 178.543 176.300 0.050 0.000 0.990 280 D CA 1.348 55.330 54.000 -0.030 0.000 0.826 280 D CB -0.433 40.316 40.800 -0.085 0.000 0.971 280 D HN 0.449 nan 8.370 nan 0.000 0.453 281 R N 0.703 121.225 120.500 0.036 0.000 2.096 281 R HA -0.122 4.218 4.340 -0.000 0.000 0.240 281 R C 2.308 178.675 176.300 0.111 0.000 1.139 281 R CA 1.345 57.486 56.100 0.068 0.000 0.952 281 R CB -0.506 29.831 30.300 0.061 0.000 0.854 281 R HN 0.147 nan 8.270 nan 0.000 0.436 282 A N 0.936 123.828 122.820 0.119 0.000 1.869 282 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 282 A C 2.061 179.743 177.584 0.164 0.000 1.203 282 A CA 1.755 53.870 52.037 0.130 0.000 0.638 282 A CB -1.168 17.909 19.000 0.129 0.000 0.831 282 A HN 0.547 nan 8.150 nan 0.000 0.450 283 Y N 0.672 121.007 120.300 0.059 0.000 2.151 283 Y HA -0.293 4.257 4.550 -0.000 0.000 0.284 283 Y C 2.384 178.374 175.900 0.152 0.000 1.166 283 Y CA 2.355 60.523 58.100 0.112 0.000 1.163 283 Y CB -0.179 38.317 38.460 0.061 0.000 0.974 283 Y HN 0.513 nan 8.280 nan 0.000 0.511 284 E N 0.155 120.608 120.200 0.420 0.000 2.051 284 E HA -0.230 4.119 4.350 -0.000 0.000 0.192 284 E C 2.240 178.917 176.600 0.128 0.000 0.991 284 E CA 1.455 58.018 56.400 0.271 0.000 0.799 284 E CB -0.396 29.386 29.700 0.137 0.000 0.748 284 E HN 0.530 nan 8.360 nan 0.000 0.449 285 L N 0.725 122.007 121.223 0.098 0.000 2.275 285 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 285 L C 2.169 179.054 176.870 0.025 0.000 1.119 285 L CA 1.604 56.471 54.840 0.045 0.000 0.790 285 L CB -1.330 40.758 42.059 0.049 0.000 0.919 285 L HN 0.142 nan 8.230 nan 0.000 0.443 286 Y N 1.539 121.774 120.300 -0.107 0.000 2.053 286 Y HA -0.266 4.284 4.550 -0.000 0.000 0.277 286 Y C 2.489 178.246 175.900 -0.237 0.000 1.159 286 Y CA 2.259 60.218 58.100 -0.235 0.000 1.125 286 Y CB -0.865 37.297 38.460 -0.496 0.000 0.969 286 Y HN 0.171 nan 8.280 nan 0.000 0.492 287 L N -0.278 120.630 121.223 -0.525 0.000 2.083 287 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 287 L C 2.956 179.649 176.870 -0.295 0.000 1.083 287 L CA 1.729 56.268 54.840 -0.502 0.000 0.752 287 L CB -0.892 41.089 42.059 -0.130 0.000 0.899 287 L HN 0.389 nan 8.230 nan 0.000 0.433 288 S N -0.212 115.397 115.700 -0.152 0.000 2.368 288 S HA -0.246 4.224 4.470 -0.000 0.000 0.226 288 S C 1.891 176.418 174.600 -0.122 0.000 1.044 288 S CA 1.743 59.884 58.200 -0.098 0.000 1.062 288 S CB -0.205 62.970 63.200 -0.042 0.000 0.931 288 S HN 0.418 nan 8.310 nan 0.000 0.440 289 E N 1.214 121.332 120.200 -0.136 0.000 2.427 289 E HA 0.116 4.466 4.350 -0.000 0.000 0.196 289 E C 0.813 177.334 176.600 -0.131 0.000 1.028 289 E CA 0.293 56.630 56.400 -0.106 0.000 0.864 289 E CB -0.126 29.535 29.700 -0.064 0.000 0.813 289 E HN 0.619 nan 8.360 nan 0.000 0.514 290 K N 0.000 120.250 120.400 -0.249 0.000 2.780 290 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 290 K CA 0.000 56.152 56.287 -0.225 0.000 0.838 290 K CB 0.000 32.159 32.500 -0.569 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543