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 1pui_1_B DATA FIRST_RESID 12 DATA SEQUENCE VMSAPDIRHL PSDTGIEVAF AGRSNAGKSS ALNTLTNXXX XXXXXXXXXX DATA SEQUENCE XQLINLFEVA DGKRLVDLPG YXXXXXXXXX XRKWQRALGE YLEKRQSLQG DATA SEQUENCE LVVLMDIRHP LKDLDQQMIE WAVDSNIAVL VLLTKADKLA SGARKAQLNM DATA SEQUENCE VREAVLAFNG DVQVETFSSL KKQGVDKLRQ KLDTWFSE 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 175.951 176.094 -0.238 0.000 1.182 12 V CA 0.000 62.142 62.300 -0.263 0.000 1.235 12 V CB 0.000 31.640 31.823 -0.305 0.000 1.184 13 M N 2.798 122.214 119.600 -0.307 0.000 2.598 13 M HA 0.833 5.313 4.480 -0.000 0.000 0.317 13 M C -0.568 175.614 176.300 -0.196 0.000 1.179 13 M CA -0.587 54.601 55.300 -0.186 0.000 0.936 13 M CB 2.569 35.102 32.600 -0.113 0.000 1.713 13 M HN 0.799 nan 8.290 nan 0.000 0.460 14 S N 0.672 116.307 115.700 -0.109 0.000 2.668 14 S HA 0.864 5.334 4.470 -0.000 0.000 0.277 14 S C -1.142 173.440 174.600 -0.030 0.000 1.170 14 S CA -0.915 57.238 58.200 -0.078 0.000 0.994 14 S CB 1.648 64.800 63.200 -0.080 0.000 1.051 14 S HN 0.843 nan 8.310 nan 0.000 0.484 15 A N 3.924 126.744 122.820 0.001 0.000 2.350 15 A HA 0.914 5.234 4.320 -0.000 0.000 0.324 15 A C -1.792 175.811 177.584 0.032 0.000 1.118 15 A CA -2.195 49.861 52.037 0.032 0.000 0.783 15 A CB 1.044 20.096 19.000 0.086 0.000 1.236 15 A HN 0.590 nan 8.150 nan 0.000 0.457 16 P HA -0.040 nan 4.420 nan 0.000 0.217 16 P C -0.210 177.181 177.300 0.152 0.000 1.151 16 P CA 1.646 64.731 63.100 -0.024 0.000 0.828 16 P CB -0.062 31.499 31.700 -0.232 0.000 0.788 17 D N -2.098 118.360 120.400 0.097 0.000 2.643 17 D HA 0.118 4.758 4.640 -0.000 0.000 0.283 17 D C 1.166 177.521 176.300 0.091 0.000 1.242 17 D CA -0.886 53.170 54.000 0.093 0.000 0.863 17 D CB -0.046 40.781 40.800 0.045 0.000 1.382 17 D HN -0.023 nan 8.370 nan 0.000 0.444 18 I N -2.249 118.313 120.570 -0.013 0.000 2.423 18 I HA -0.154 4.016 4.170 -0.000 0.000 0.254 18 I C 1.710 177.868 176.117 0.068 0.000 1.151 18 I CA 0.718 62.039 61.300 0.036 0.000 1.421 18 I CB -0.299 37.717 38.000 0.028 0.000 1.079 18 I HN 0.181 nan 8.210 nan 0.000 0.431 19 R N 0.103 120.649 120.500 0.076 0.000 2.189 19 R HA -0.081 4.259 4.340 -0.000 0.000 0.223 19 R C 1.335 177.598 176.300 -0.063 0.000 1.092 19 R CA 1.202 57.310 56.100 0.013 0.000 0.989 19 R CB -0.474 29.829 30.300 0.005 0.000 0.876 19 R HN 0.540 nan 8.270 nan 0.000 0.457 20 H N -0.620 118.455 119.070 0.009 0.000 2.529 20 H HA 0.205 4.761 4.556 -0.000 0.000 0.277 20 H C -0.031 175.308 175.328 0.019 0.000 1.004 20 H CA -0.151 55.905 56.048 0.014 0.000 1.167 20 H CB 0.194 29.967 29.762 0.019 0.000 1.445 20 H HN -0.032 nan 8.280 nan 0.000 0.554 21 L N 2.776 124.065 121.223 0.110 0.000 2.439 21 L HA 0.160 4.500 4.340 -0.000 0.000 0.269 21 L C -1.310 175.595 176.870 0.058 0.000 1.179 21 L CA -1.913 52.980 54.840 0.088 0.000 0.828 21 L CB 0.330 42.454 42.059 0.108 0.000 1.106 21 L HN 0.154 nan 8.230 nan 0.000 0.467 22 P HA -0.052 nan 4.420 nan 0.000 0.273 22 P C -0.232 177.089 177.300 0.036 0.000 1.258 22 P CA -0.418 62.705 63.100 0.038 0.000 0.802 22 P CB 0.391 32.116 31.700 0.040 0.000 1.040 23 S N -0.391 115.324 115.700 0.025 0.000 2.558 23 S HA -0.092 4.378 4.470 -0.000 0.000 0.293 23 S C 0.347 174.965 174.600 0.029 0.000 1.292 23 S CA -0.003 58.208 58.200 0.019 0.000 1.063 23 S CB -0.847 62.362 63.200 0.014 0.000 0.831 23 S HN 0.421 nan 8.310 nan 0.000 0.499 24 D N 2.749 123.160 120.400 0.019 0.000 2.767 24 D HA 0.274 4.914 4.640 -0.000 0.000 0.241 24 D C 1.157 177.463 176.300 0.010 0.000 1.187 24 D CA 0.015 54.025 54.000 0.017 0.000 0.999 24 D CB -0.018 40.782 40.800 -0.000 0.000 1.042 24 D HN 0.643 nan 8.370 nan 0.000 0.510 25 T N -2.147 112.421 114.554 0.023 0.000 3.571 25 T HA 0.319 4.669 4.350 -0.000 0.000 0.217 25 T C 1.597 176.316 174.700 0.031 0.000 0.925 25 T CA 0.365 62.477 62.100 0.020 0.000 1.376 25 T CB -0.823 68.058 68.868 0.021 0.000 1.375 25 T HN 0.116 nan 8.240 nan 0.000 0.404 26 G N 2.330 111.159 108.800 0.049 0.000 2.199 26 G HA2 0.350 4.310 3.960 -0.000 0.000 0.207 26 G HA3 0.350 4.310 3.960 -0.000 0.000 0.207 26 G C 0.007 174.961 174.900 0.090 0.000 1.564 26 G CA 0.041 45.183 45.100 0.070 0.000 1.023 26 G HN 0.678 nan 8.290 nan 0.000 0.445 27 I N -0.613 120.051 120.570 0.157 0.000 2.562 27 I HA 0.522 4.692 4.170 -0.000 0.000 0.301 27 I C -0.337 175.945 176.117 0.274 0.000 1.003 27 I CA -0.358 61.060 61.300 0.197 0.000 1.127 27 I CB 2.213 40.398 38.000 0.308 0.000 1.304 27 I HN 0.405 nan 8.210 nan 0.000 0.446 28 E N 3.209 123.492 120.200 0.139 0.000 2.331 28 E HA 0.624 4.973 4.350 -0.000 0.000 0.275 28 E C -1.855 174.738 176.600 -0.012 0.000 0.895 28 E CA -0.618 55.879 56.400 0.162 0.000 0.753 28 E CB 3.136 32.924 29.700 0.147 0.000 1.216 28 E HN 0.287 nan 8.360 nan 0.000 0.434 29 V N 2.248 122.207 119.914 0.075 0.000 2.525 29 V HA 0.631 4.751 4.120 -0.000 0.000 0.299 29 V C -0.366 175.862 176.094 0.224 0.000 1.034 29 V CA -0.604 61.690 62.300 -0.010 0.000 0.863 29 V CB 1.365 33.147 31.823 -0.068 0.000 0.999 29 V HN 0.774 nan 8.190 nan 0.000 0.423 30 A N 4.751 127.649 122.820 0.130 0.000 2.295 30 A HA 0.942 5.262 4.320 -0.000 0.000 0.318 30 A C -1.162 176.495 177.584 0.120 0.000 1.134 30 A CA -0.255 51.945 52.037 0.273 0.000 0.827 30 A CB 0.683 19.876 19.000 0.321 0.000 1.136 30 A HN 0.600 nan 8.150 nan 0.000 0.493 31 F N 0.333 120.346 119.950 0.104 0.000 2.493 31 F HA 0.665 5.192 4.527 -0.000 0.000 0.329 31 F C 0.511 176.361 175.800 0.084 0.000 1.126 31 F CA -0.288 57.757 58.000 0.076 0.000 0.937 31 F CB 2.075 41.100 39.000 0.041 0.000 1.146 31 F HN 0.770 nan 8.300 nan 0.000 0.442 32 A N 1.738 124.687 122.820 0.214 0.000 2.479 32 A HA 1.026 5.346 4.320 -0.000 0.000 0.296 32 A C -0.329 177.355 177.584 0.167 0.000 1.121 32 A CA -0.366 51.810 52.037 0.233 0.000 0.743 32 A CB 1.861 21.049 19.000 0.314 0.000 1.323 32 A HN 1.379 nan 8.150 nan 0.000 0.415 33 G N -0.113 108.719 108.800 0.053 0.000 2.352 33 G HA2 0.431 4.391 3.960 -0.000 0.000 0.305 33 G HA3 0.431 4.391 3.960 -0.000 0.000 0.305 33 G C -0.955 173.502 174.900 -0.739 0.000 1.537 33 G CA -1.043 43.937 45.100 -0.201 0.000 0.959 33 G HN 0.851 nan 8.290 nan 0.000 0.668 34 R N -0.090 119.997 120.500 -0.688 0.000 2.893 34 R HA 0.525 4.865 4.340 -0.000 0.000 0.279 34 R C 1.197 177.329 176.300 -0.279 0.000 1.076 34 R CA 0.247 56.018 56.100 -0.548 0.000 1.203 34 R CB 0.330 30.531 30.300 -0.165 0.000 1.137 34 R HN 0.541 nan 8.270 nan 0.000 0.541 35 S N 0.906 116.498 115.700 -0.179 0.000 2.579 35 S HA -0.021 4.449 4.470 -0.000 0.000 0.275 35 S C 0.234 174.797 174.600 -0.061 0.000 1.345 35 S CA -0.225 57.912 58.200 -0.106 0.000 1.031 35 S CB 0.138 63.294 63.200 -0.074 0.000 0.892 35 S HN 0.737 nan 8.310 nan 0.000 0.529 36 N N 0.567 119.239 118.700 -0.047 0.000 2.708 36 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 36 N C 0.516 176.004 175.510 -0.038 0.000 1.123 36 N CA 0.944 53.978 53.050 -0.027 0.000 0.739 36 N CB -1.566 36.917 38.487 -0.006 0.000 1.113 36 N HN 0.662 nan 8.380 nan 0.000 0.561 37 A N -0.289 122.496 122.820 -0.058 0.000 2.178 37 A HA 0.487 4.807 4.320 -0.000 0.000 0.211 37 A C 1.760 179.320 177.584 -0.040 0.000 1.157 37 A CA 1.552 53.548 52.037 -0.069 0.000 0.780 37 A CB 0.077 19.026 19.000 -0.085 0.000 0.828 37 A HN 1.150 nan 8.150 nan 0.000 0.476 38 G N -0.627 108.158 108.800 -0.025 0.000 2.138 38 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.193 38 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.193 38 G C 0.873 175.759 174.900 -0.023 0.000 0.998 38 G CA 0.533 45.634 45.100 0.001 0.000 0.668 38 G HN 0.368 nan 8.290 nan 0.000 0.516 39 K N 0.466 120.846 120.400 -0.033 0.000 2.001 39 K HA -0.102 4.218 4.320 -0.000 0.000 0.214 39 K C 2.655 179.201 176.600 -0.090 0.000 1.050 39 K CA 1.924 58.191 56.287 -0.034 0.000 0.934 39 K CB -0.344 32.150 32.500 -0.009 0.000 0.718 39 K HN 0.371 nan 8.250 nan 0.000 0.443 40 S N 0.663 116.321 115.700 -0.070 0.000 2.368 40 S HA -0.151 4.318 4.470 -0.000 0.000 0.225 40 S C 2.082 176.631 174.600 -0.085 0.000 1.030 40 S CA 1.502 59.650 58.200 -0.087 0.000 0.999 40 S CB -0.279 62.899 63.200 -0.036 0.000 0.844 40 S HN 0.339 nan 8.310 nan 0.000 0.459 41 S N 1.331 117.013 115.700 -0.030 0.000 2.382 41 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 41 S C 2.013 176.646 174.600 0.055 0.000 1.027 41 S CA 1.190 59.401 58.200 0.019 0.000 0.991 41 S CB -0.443 62.793 63.200 0.059 0.000 0.823 41 S HN 0.534 nan 8.310 nan 0.000 0.469 42 A N 1.402 124.233 122.820 0.018 0.000 1.855 42 A HA 0.121 4.441 4.320 -0.000 0.000 0.215 42 A C 2.177 179.715 177.584 -0.078 0.000 1.191 42 A CA 1.320 53.349 52.037 -0.013 0.000 0.613 42 A CB -0.900 17.929 19.000 -0.285 0.000 0.829 42 A HN 0.552 nan 8.150 nan 0.000 0.442 43 L N 0.343 121.412 121.223 -0.256 0.000 2.127 43 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 43 L C 2.560 179.245 176.870 -0.309 0.000 1.089 43 L CA 1.282 55.854 54.840 -0.446 0.000 0.757 43 L CB -0.700 40.938 42.059 -0.703 0.000 0.899 43 L HN 0.544 nan 8.230 nan 0.000 0.434 44 N N 0.506 119.091 118.700 -0.192 0.000 2.094 44 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 44 N C 1.543 177.014 175.510 -0.065 0.000 1.023 44 N CA 2.054 55.032 53.050 -0.120 0.000 0.857 44 N CB -0.069 38.386 38.487 -0.053 0.000 1.013 44 N HN 0.411 nan 8.380 nan 0.000 0.426 45 T N -1.448 113.103 114.554 -0.005 0.000 3.509 45 T HA 0.199 4.549 4.350 -0.000 0.000 0.250 45 T C 1.415 176.129 174.700 0.024 0.000 1.076 45 T CA 0.057 62.178 62.100 0.036 0.000 0.966 45 T CB -0.282 68.658 68.868 0.119 0.000 1.046 45 T HN 0.216 nan 8.240 nan 0.000 0.591 46 L N -0.713 120.488 121.223 -0.037 0.000 3.327 46 L HA 0.331 4.671 4.340 -0.000 0.000 0.299 46 L C -0.076 176.758 176.870 -0.061 0.000 1.201 46 L CA -0.174 54.648 54.840 -0.031 0.000 1.059 46 L CB 0.924 42.958 42.059 -0.041 0.000 1.488 46 L HN 0.238 nan 8.230 nan 0.000 0.609 47 T N -0.898 113.599 114.554 -0.096 0.000 2.889 47 T HA 0.326 4.676 4.350 -0.000 0.000 0.315 47 T C -0.576 174.096 174.700 -0.046 0.000 1.291 47 T CA -0.715 61.341 62.100 -0.074 0.000 1.028 47 T CB 2.344 71.134 68.868 -0.130 0.000 1.235 47 T HN -0.135 nan 8.240 nan 0.000 0.491 64 L N 1.771 122.904 121.223 -0.150 0.000 2.439 64 L HA 0.536 4.876 4.340 -0.000 0.000 0.259 64 L C 0.120 176.984 176.870 -0.011 0.000 1.129 64 L CA -0.327 54.476 54.840 -0.063 0.000 0.803 64 L CB 0.566 42.596 42.059 -0.047 0.000 1.161 64 L HN 0.744 nan 8.230 nan 0.000 0.462 65 I N 2.531 123.132 120.570 0.052 0.000 2.307 65 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 65 I C 0.003 176.125 176.117 0.010 0.000 1.021 65 I CA -0.427 60.910 61.300 0.062 0.000 1.224 65 I CB 0.603 38.656 38.000 0.087 0.000 1.376 65 I HN 0.473 nan 8.210 nan 0.000 0.470 66 N N 7.277 125.981 118.700 0.008 0.000 2.498 66 N HA 0.598 5.338 4.740 -0.000 0.000 0.287 66 N C -0.854 174.610 175.510 -0.077 0.000 1.097 66 N CA -0.367 52.634 53.050 -0.081 0.000 0.973 66 N CB 2.077 40.546 38.487 -0.031 0.000 1.153 66 N HN 0.293 nan 8.380 nan 0.000 0.472 67 L N 1.756 122.807 121.223 -0.287 0.000 2.401 67 L HA 0.562 4.901 4.340 -0.000 0.000 0.266 67 L C -1.095 175.532 176.870 -0.406 0.000 0.991 67 L CA -0.491 54.267 54.840 -0.136 0.000 0.818 67 L CB 1.365 43.406 42.059 -0.030 0.000 1.321 67 L HN 0.345 nan 8.230 nan 0.000 0.413 68 F N 0.407 120.378 119.950 0.035 0.000 2.499 68 F HA 0.377 4.904 4.527 -0.000 0.000 0.333 68 F C 0.207 176.030 175.800 0.039 0.000 1.138 68 F CA -0.719 57.293 58.000 0.020 0.000 0.945 68 F CB 1.800 40.795 39.000 -0.009 0.000 1.181 68 F HN 0.442 nan 8.300 nan 0.000 0.435 69 E N 2.866 123.156 120.200 0.150 0.000 1.936 69 E HA 0.296 4.646 4.350 -0.000 0.000 0.267 69 E C 0.335 176.972 176.600 0.061 0.000 1.076 69 E CA -0.179 56.277 56.400 0.093 0.000 0.870 69 E CB 0.760 30.489 29.700 0.048 0.000 1.093 69 E HN 0.612 nan 8.360 nan 0.000 0.411 70 V N 3.161 123.096 119.914 0.035 0.000 2.594 70 V HA -0.032 4.088 4.120 -0.000 0.000 0.253 70 V C 0.764 176.821 176.094 -0.062 0.000 1.069 70 V CA 1.530 63.819 62.300 -0.018 0.000 1.082 70 V CB -0.683 31.099 31.823 -0.069 0.000 0.680 70 V HN 0.669 nan 8.190 nan 0.000 0.469 71 A N -0.823 121.943 122.820 -0.091 0.000 2.605 71 A HA 0.505 4.825 4.320 -0.000 0.000 0.294 71 A C -1.244 176.304 177.584 -0.060 0.000 1.062 71 A CA -0.622 51.365 52.037 -0.083 0.000 0.682 71 A CB 0.849 19.773 19.000 -0.127 0.000 1.278 71 A HN 0.145 nan 8.150 nan 0.000 0.410 72 D N 0.514 120.894 120.400 -0.032 0.000 2.586 72 D HA 0.371 5.011 4.640 -0.000 0.000 0.234 72 D C 1.510 177.806 176.300 -0.007 0.000 1.132 72 D CA 2.689 56.683 54.000 -0.011 0.000 0.860 72 D CB 0.247 41.044 40.800 -0.005 0.000 1.159 72 D HN 1.824 nan 8.370 nan 0.000 0.490 73 G N 3.418 112.228 108.800 0.017 0.000 2.234 73 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 73 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 73 G C -0.057 174.887 174.900 0.073 0.000 0.987 73 G CA 0.309 45.435 45.100 0.044 0.000 0.625 73 G HN 0.526 nan 8.290 nan 0.000 0.532 74 K N 1.060 121.464 120.400 0.006 0.000 2.425 74 K HA 0.611 4.931 4.320 -0.000 0.000 0.259 74 K C 0.261 176.879 176.600 0.029 0.000 0.978 74 K CA -0.353 55.904 56.287 -0.050 0.000 0.883 74 K CB 1.564 33.712 32.500 -0.585 0.000 1.110 74 K HN 0.512 nan 8.250 nan 0.000 0.436 75 R N 2.128 122.808 120.500 0.300 0.000 2.807 75 R HA 0.585 4.925 4.340 -0.000 0.000 0.276 75 R C -0.352 176.231 176.300 0.472 0.000 0.979 75 R CA -0.947 55.334 56.100 0.302 0.000 0.928 75 R CB 1.681 32.114 30.300 0.222 0.000 1.191 75 R HN 0.311 nan 8.270 nan 0.000 0.471 76 L N 2.009 123.483 121.223 0.419 0.000 2.307 76 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 76 L C -0.672 176.438 176.870 0.400 0.000 1.023 76 L CA -1.104 54.005 54.840 0.448 0.000 0.810 76 L CB 1.930 44.160 42.059 0.284 0.000 1.231 76 L HN 0.269 nan 8.230 nan 0.000 0.423 77 V N 1.573 121.734 119.914 0.411 0.000 2.409 77 V HA 0.213 4.333 4.120 -0.000 0.000 0.291 77 V C -0.707 175.576 176.094 0.315 0.000 1.020 77 V CA -0.536 61.952 62.300 0.313 0.000 0.848 77 V CB 1.910 33.887 31.823 0.257 0.000 0.990 77 V HN 0.661 nan 8.190 nan 0.000 0.430 78 D N 4.618 125.160 120.400 0.237 0.000 2.443 78 D HA 0.443 5.083 4.640 -0.000 0.000 0.221 78 D C -0.265 176.115 176.300 0.135 0.000 1.097 78 D CA -0.223 53.891 54.000 0.191 0.000 0.865 78 D CB 0.675 41.591 40.800 0.193 0.000 1.034 78 D HN 0.416 nan 8.370 nan 0.000 0.511 79 L N 5.292 126.599 121.223 0.141 0.000 2.397 79 L HA 0.372 4.712 4.340 -0.000 0.000 0.271 79 L C -1.652 175.283 176.870 0.109 0.000 1.148 79 L CA -1.849 53.065 54.840 0.123 0.000 0.825 79 L CB 0.734 42.880 42.059 0.144 0.000 1.117 79 L HN 0.343 nan 8.230 nan 0.000 0.456 80 P HA -0.014 nan 4.420 nan 0.000 0.264 80 P C 0.028 177.289 177.300 -0.066 0.000 1.193 80 P CA -0.143 62.911 63.100 -0.077 0.000 0.763 80 P CB 0.511 32.024 31.700 -0.311 0.000 0.810 81 G N 3.480 112.206 108.800 -0.123 0.000 2.414 81 G HA2 0.229 4.189 3.960 -0.000 0.000 0.236 81 G HA3 0.229 4.189 3.960 -0.000 0.000 0.236 81 G C -0.346 174.452 174.900 -0.171 0.000 1.293 81 G CA -0.251 44.715 45.100 -0.223 0.000 0.869 81 G HN 0.523 nan 8.290 nan 0.000 0.556 94 K N 0.956 121.429 120.400 0.121 0.000 2.148 94 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 94 K C 1.415 178.066 176.600 0.085 0.000 1.050 94 K CA 1.214 57.553 56.287 0.087 0.000 0.942 94 K CB 0.051 32.612 32.500 0.103 0.000 0.724 94 K HN 0.326 nan 8.250 nan 0.000 0.446 95 W N 2.445 123.746 121.300 0.002 0.000 3.077 95 W HA -0.030 4.630 4.660 0.000 0.000 0.245 95 W C 1.078 177.587 176.519 -0.016 0.000 1.316 95 W CA 0.913 58.259 57.345 0.001 0.000 1.537 95 W CB 0.212 29.689 29.460 0.029 0.000 1.131 95 W HN 0.264 nan 8.180 nan 0.000 0.695 96 Q N -0.089 119.761 119.800 0.084 0.000 2.123 96 Q HA -0.123 4.217 4.340 -0.000 0.000 0.196 96 Q C 2.216 178.044 176.000 -0.285 0.000 0.958 96 Q CA 1.270 57.058 55.803 -0.024 0.000 0.841 96 Q CB -0.050 28.731 28.738 0.071 0.000 0.915 96 Q HN 0.338 nan 8.270 nan 0.000 0.455 97 R N -0.197 120.164 120.500 -0.232 0.000 2.275 97 R HA 0.211 4.551 4.340 -0.000 0.000 0.199 97 R C 1.820 177.939 176.300 -0.302 0.000 0.989 97 R CA 0.826 56.748 56.100 -0.296 0.000 1.016 97 R CB -0.108 30.081 30.300 -0.186 0.000 0.918 97 R HN 0.020 nan 8.270 nan 0.000 0.473 98 A N 1.484 124.103 122.820 -0.335 0.000 1.970 98 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 98 A C 2.029 179.364 177.584 -0.415 0.000 1.170 98 A CA 0.504 52.261 52.037 -0.468 0.000 0.645 98 A CB -0.188 18.302 19.000 -0.849 0.000 0.816 98 A HN 0.339 nan 8.150 nan 0.000 0.447 99 L N -1.024 119.994 121.223 -0.342 0.000 2.162 99 L HA 0.085 4.425 4.340 -0.000 0.000 0.205 99 L C 2.461 179.239 176.870 -0.154 0.000 1.086 99 L CA 1.009 55.761 54.840 -0.147 0.000 0.778 99 L CB -0.304 41.752 42.059 -0.004 0.000 0.928 99 L HN 0.418 nan 8.230 nan 0.000 0.446 100 G N -0.971 107.581 108.800 -0.412 0.000 2.443 100 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 100 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 100 G C 1.382 176.095 174.900 -0.311 0.000 1.131 100 G CA 0.704 45.473 45.100 -0.552 0.000 0.775 100 G HN 0.450 nan 8.290 nan 0.000 0.547 101 E N -0.736 119.317 120.200 -0.245 0.000 2.072 101 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 101 E C 2.009 178.544 176.600 -0.108 0.000 0.982 101 E CA 0.473 56.771 56.400 -0.170 0.000 0.803 101 E CB -0.272 29.330 29.700 -0.164 0.000 0.755 101 E HN 0.470 nan 8.360 nan 0.000 0.453 102 Y N 1.334 121.521 120.300 -0.188 0.000 2.128 102 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 102 Y C 1.840 177.678 175.900 -0.103 0.000 1.154 102 Y CA 1.700 59.721 58.100 -0.131 0.000 1.149 102 Y CB -0.246 38.145 38.460 -0.115 0.000 0.976 102 Y HN 0.033 nan 8.280 nan 0.000 0.505 103 L N 0.342 121.469 121.223 -0.160 0.000 2.201 103 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 103 L C 2.373 179.112 176.870 -0.218 0.000 1.105 103 L CA 1.820 56.530 54.840 -0.217 0.000 0.775 103 L CB -0.557 41.477 42.059 -0.042 0.000 0.913 103 L HN 0.469 nan 8.230 nan 0.000 0.440 104 E N -0.600 119.490 120.200 -0.184 0.000 2.099 104 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 104 E C 1.906 178.414 176.600 -0.154 0.000 0.962 104 E CA -0.037 56.274 56.400 -0.148 0.000 0.826 104 E CB 0.032 29.660 29.700 -0.122 0.000 0.788 104 E HN 0.155 nan 8.360 nan 0.000 0.461 105 K N 0.969 121.272 120.400 -0.160 0.000 2.021 105 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 105 K C 1.024 177.525 176.600 -0.164 0.000 1.047 105 K CA 0.424 56.630 56.287 -0.136 0.000 0.943 105 K CB -0.434 32.003 32.500 -0.105 0.000 0.725 105 K HN -0.049 nan 8.250 nan 0.000 0.439 106 R N 3.078 123.426 120.500 -0.253 0.000 2.561 106 R HA -0.081 4.259 4.340 -0.000 0.000 0.347 106 R C 1.078 177.234 176.300 -0.239 0.000 0.916 106 R CA 0.565 56.492 56.100 -0.289 0.000 1.063 106 R CB -0.154 29.762 30.300 -0.639 0.000 0.916 106 R HN 0.212 nan 8.270 nan 0.000 0.410 107 Q N 1.391 121.104 119.800 -0.146 0.000 2.398 107 Q HA -0.039 4.301 4.340 -0.000 0.000 0.204 107 Q C 1.142 177.081 176.000 -0.101 0.000 0.932 107 Q CA 1.227 56.959 55.803 -0.117 0.000 0.916 107 Q CB 0.464 29.155 28.738 -0.078 0.000 1.024 107 Q HN 0.793 nan 8.270 nan 0.000 0.504 108 S N 0.075 115.725 115.700 -0.083 0.000 2.562 108 S HA -0.001 4.469 4.470 -0.000 0.000 0.221 108 S C 0.748 175.302 174.600 -0.076 0.000 0.975 108 S CA -0.273 57.900 58.200 -0.044 0.000 0.918 108 S CB -0.137 63.068 63.200 0.009 0.000 0.772 108 S HN 0.173 nan 8.310 nan 0.000 0.531 109 L N 2.314 123.445 121.223 -0.155 0.000 2.500 109 L HA 0.363 4.703 4.340 -0.000 0.000 0.272 109 L C 1.062 177.776 176.870 -0.261 0.000 1.149 109 L CA 0.389 55.102 54.840 -0.212 0.000 0.897 109 L CB 0.895 42.752 42.059 -0.338 0.000 1.178 109 L HN 0.115 nan 8.230 nan 0.000 0.473 110 Q N 2.943 122.549 119.800 -0.324 0.000 2.392 110 Q HA 0.412 4.752 4.340 -0.000 0.000 0.219 110 Q C 0.264 175.735 176.000 -0.881 0.000 0.895 110 Q CA 0.667 56.198 55.803 -0.453 0.000 0.929 110 Q CB 0.799 29.324 28.738 -0.355 0.000 1.077 110 Q HN 0.828 nan 8.270 nan 0.000 0.532 111 G N -0.578 107.635 108.800 -0.978 0.000 2.601 111 G HA2 0.488 4.447 3.960 -0.000 0.000 0.291 111 G HA3 0.488 4.447 3.960 -0.000 0.000 0.291 111 G C -2.396 171.988 174.900 -0.859 0.000 1.456 111 G CA -0.651 43.515 45.100 -1.557 0.000 0.804 111 G HN 0.045 nan 8.290 nan 0.000 0.499 112 L N 0.693 121.530 121.223 -0.643 0.000 2.385 112 L HA 0.788 5.128 4.340 -0.000 0.000 0.273 112 L C -0.874 175.925 176.870 -0.118 0.000 0.990 112 L CA -0.803 53.885 54.840 -0.253 0.000 0.821 112 L CB 2.214 44.199 42.059 -0.122 0.000 1.279 112 L HN 0.398 nan 8.230 nan 0.000 0.412 113 V N 5.792 125.563 119.914 -0.239 0.000 2.347 113 V HA 0.470 4.590 4.120 -0.000 0.000 0.280 113 V C -0.323 175.688 176.094 -0.139 0.000 1.021 113 V CA -0.663 61.478 62.300 -0.265 0.000 0.847 113 V CB 1.509 32.877 31.823 -0.759 0.000 0.990 113 V HN 0.518 nan 8.190 nan 0.000 0.444 114 V N 6.933 126.813 119.914 -0.056 0.000 2.347 114 V HA 0.435 4.555 4.120 -0.000 0.000 0.280 114 V C -0.224 175.867 176.094 -0.005 0.000 1.021 114 V CA -0.469 61.836 62.300 0.008 0.000 0.847 114 V CB 1.370 33.204 31.823 0.017 0.000 0.990 114 V HN 0.610 nan 8.190 nan 0.000 0.444 115 L N 6.874 128.104 121.223 0.012 0.000 2.295 115 L HA 0.745 5.085 4.340 -0.000 0.000 0.285 115 L C -0.047 176.821 176.870 -0.004 0.000 1.035 115 L CA 0.033 54.860 54.840 -0.021 0.000 0.806 115 L CB 1.424 43.459 42.059 -0.040 0.000 1.214 115 L HN 0.737 nan 8.230 nan 0.000 0.426 116 M N 0.541 120.131 119.600 -0.017 0.000 2.322 116 M HA 0.433 4.913 4.480 -0.000 0.000 0.286 116 M C -1.221 175.025 176.300 -0.091 0.000 1.111 116 M CA -0.695 54.588 55.300 -0.027 0.000 0.941 116 M CB 2.015 34.635 32.600 0.033 0.000 1.671 116 M HN 0.440 nan 8.290 nan 0.000 0.470 117 D N 2.826 123.073 120.400 -0.255 0.000 2.493 117 D HA 0.030 4.670 4.640 -0.000 0.000 0.240 117 D C 0.734 176.925 176.300 -0.183 0.000 1.142 117 D CA 0.376 54.174 54.000 -0.337 0.000 0.872 117 D CB 1.243 41.548 40.800 -0.824 0.000 1.173 117 D HN 0.898 nan 8.370 nan 0.000 0.467 118 I N 4.214 124.744 120.570 -0.066 0.000 2.530 118 I HA -0.248 3.922 4.170 -0.000 0.000 0.257 118 I C 2.017 178.155 176.117 0.035 0.000 1.179 118 I CA 1.055 62.355 61.300 0.001 0.000 1.440 118 I CB 0.127 38.138 38.000 0.017 0.000 1.087 118 I HN 0.359 nan 8.210 nan 0.000 0.440 119 R N -0.726 119.800 120.500 0.042 0.000 2.307 119 R HA 0.012 4.352 4.340 -0.000 0.000 0.199 119 R C 0.050 176.513 176.300 0.272 0.000 1.000 119 R CA 0.063 56.243 56.100 0.133 0.000 1.023 119 R CB -0.177 30.206 30.300 0.139 0.000 0.908 119 R HN 0.359 nan 8.270 nan 0.000 0.473 120 H N 0.764 119.852 119.070 0.030 0.000 2.482 120 H HA 0.247 4.802 4.556 -0.000 0.000 0.344 120 H C -1.918 173.430 175.328 0.033 0.000 1.151 120 H CA -2.719 53.348 56.048 0.032 0.000 1.300 120 H CB 0.307 30.091 29.762 0.037 0.000 1.494 120 H HN -0.039 nan 8.280 nan 0.000 0.542 121 P HA 0.127 nan 4.420 nan 0.000 0.278 121 P C -0.258 177.097 177.300 0.091 0.000 1.258 121 P CA -0.661 62.488 63.100 0.081 0.000 0.811 121 P CB 1.237 32.961 31.700 0.040 0.000 1.063 122 L N 0.986 122.253 121.223 0.074 0.000 2.827 122 L HA -0.032 4.308 4.340 -0.000 0.000 0.280 122 L C 1.256 178.167 176.870 0.069 0.000 1.122 122 L CA 0.360 55.245 54.840 0.076 0.000 1.044 122 L CB -0.926 41.176 42.059 0.073 0.000 1.402 122 L HN 0.367 nan 8.230 nan 0.000 0.467 123 K N 2.340 122.791 120.400 0.086 0.000 2.401 123 K HA -0.021 4.299 4.320 -0.000 0.000 0.278 123 K C 0.965 177.594 176.600 0.049 0.000 1.018 123 K CA -0.327 56.007 56.287 0.079 0.000 0.981 123 K CB 0.730 33.308 32.500 0.130 0.000 0.933 123 K HN 0.403 nan 8.250 nan 0.000 0.477 124 D N 3.526 123.941 120.400 0.025 0.000 2.104 124 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 124 D C 1.582 177.846 176.300 -0.060 0.000 0.994 124 D CA 1.504 55.496 54.000 -0.013 0.000 0.830 124 D CB 0.077 40.868 40.800 -0.014 0.000 0.959 124 D HN 0.529 nan 8.370 nan 0.000 0.452 125 L N 0.904 122.101 121.223 -0.044 0.000 2.131 125 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 125 L C 1.965 178.718 176.870 -0.194 0.000 1.092 125 L CA 0.876 55.631 54.840 -0.141 0.000 0.759 125 L CB -0.265 41.724 42.059 -0.117 0.000 0.903 125 L HN -0.106 nan 8.230 nan 0.000 0.435 126 D N -0.340 120.041 120.400 -0.033 0.000 2.149 126 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 126 D C 2.299 178.558 176.300 -0.067 0.000 0.972 126 D CA 0.964 54.974 54.000 0.016 0.000 0.835 126 D CB -0.051 40.814 40.800 0.109 0.000 0.966 126 D HN 0.374 nan 8.370 nan 0.000 0.476 127 Q N 0.160 119.927 119.800 -0.054 0.000 2.119 127 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 127 Q C 2.181 178.102 176.000 -0.132 0.000 0.972 127 Q CA 0.829 56.625 55.803 -0.012 0.000 0.847 127 Q CB -0.008 28.809 28.738 0.131 0.000 0.903 127 Q HN 0.417 nan 8.270 nan 0.000 0.433 128 Q N -0.328 119.274 119.800 -0.330 0.000 2.084 128 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 128 Q C 2.152 177.687 176.000 -0.775 0.000 0.978 128 Q CA 0.932 56.256 55.803 -0.797 0.000 0.844 128 Q CB -0.009 28.034 28.738 -1.159 0.000 0.898 128 Q HN 0.361 nan 8.270 nan 0.000 0.426 129 M N 0.317 119.712 119.600 -0.341 0.000 2.073 129 M HA -0.202 4.278 4.480 -0.000 0.000 0.258 129 M C 2.257 178.544 176.300 -0.023 0.000 1.070 129 M CA 1.630 56.940 55.300 0.017 0.000 1.103 129 M CB -0.864 31.748 32.600 0.020 0.000 1.321 129 M HN 0.262 nan 8.290 nan 0.000 0.405 130 I N -0.434 120.033 120.570 -0.172 0.000 2.163 130 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 130 I C 2.495 178.466 176.117 -0.243 0.000 1.085 130 I CA 1.470 62.596 61.300 -0.290 0.000 1.347 130 I CB -0.552 37.075 38.000 -0.621 0.000 1.044 130 I HN 0.428 nan 8.210 nan 0.000 0.408 131 E N 0.709 120.801 120.200 -0.180 0.000 2.058 131 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 131 E C 2.217 178.851 176.600 0.056 0.000 0.997 131 E CA 1.558 57.990 56.400 0.052 0.000 0.801 131 E CB -0.112 29.603 29.700 0.023 0.000 0.746 131 E HN 0.430 nan 8.360 nan 0.000 0.450 132 W N 0.384 121.698 121.300 0.022 0.000 2.358 132 W HA -0.060 4.600 4.660 -0.000 0.000 0.303 132 W C 2.491 178.995 176.519 -0.026 0.000 1.208 132 W CA 1.101 58.445 57.345 -0.002 0.000 1.274 132 W CB -1.120 28.333 29.460 -0.012 0.000 1.138 132 W HN 0.257 nan 8.180 nan 0.000 0.515 133 A N 0.083 123.013 122.820 0.183 0.000 1.902 133 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 133 A C 2.226 179.821 177.584 0.019 0.000 1.181 133 A CA 2.357 54.427 52.037 0.055 0.000 0.623 133 A CB -1.055 17.944 19.000 -0.003 0.000 0.818 133 A HN 0.034 nan 8.150 nan 0.000 0.443 134 V N 0.879 120.809 119.914 0.027 0.000 2.295 134 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 134 V C 2.038 178.163 176.094 0.052 0.000 1.049 134 V CA 2.272 64.593 62.300 0.035 0.000 1.024 134 V CB -0.814 31.053 31.823 0.074 0.000 0.648 134 V HN 0.535 nan 8.190 nan 0.000 0.447 135 D N 0.006 120.458 120.400 0.087 0.000 2.263 135 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 135 D C 1.925 178.253 176.300 0.047 0.000 0.971 135 D CA 1.288 55.337 54.000 0.081 0.000 0.867 135 D CB -0.044 40.831 40.800 0.125 0.000 0.929 135 D HN 0.407 nan 8.370 nan 0.000 0.492 136 S N 0.403 116.122 115.700 0.032 0.000 2.614 136 S HA 0.014 4.484 4.470 -0.000 0.000 0.230 136 S C 0.497 175.072 174.600 -0.043 0.000 0.952 136 S CA -0.332 57.859 58.200 -0.014 0.000 0.949 136 S CB -0.047 63.132 63.200 -0.035 0.000 0.786 136 S HN 0.208 nan 8.310 nan 0.000 0.478 137 N N 1.140 119.823 118.700 -0.027 0.000 2.747 137 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 137 N C -0.847 174.616 175.510 -0.079 0.000 1.107 137 N CA 0.456 53.482 53.050 -0.040 0.000 0.707 137 N CB -1.617 36.845 38.487 -0.041 0.000 1.054 137 N HN 0.488 nan 8.380 nan 0.000 0.555 138 I N 0.466 120.980 120.570 -0.093 0.000 2.354 138 I HA 0.498 4.668 4.170 -0.000 0.000 0.292 138 I C 1.004 177.027 176.117 -0.156 0.000 0.989 138 I CA -0.736 60.462 61.300 -0.169 0.000 1.188 138 I CB 1.518 39.409 38.000 -0.183 0.000 1.342 138 I HN 0.259 nan 8.210 nan 0.000 0.457 139 A N 6.495 129.188 122.820 -0.213 0.000 2.445 139 A HA 0.543 4.863 4.320 -0.000 0.000 0.242 139 A C -0.250 177.313 177.584 -0.035 0.000 1.075 139 A CA -0.104 51.908 52.037 -0.042 0.000 0.777 139 A CB 0.412 19.511 19.000 0.165 0.000 1.013 139 A HN 0.498 nan 8.150 nan 0.000 0.493 140 V N 2.428 122.424 119.914 0.136 0.000 2.735 140 V HA 0.515 4.635 4.120 -0.000 0.000 0.310 140 V C -0.817 175.397 176.094 0.201 0.000 1.061 140 V CA -0.529 61.844 62.300 0.122 0.000 0.913 140 V CB 1.602 33.409 31.823 -0.026 0.000 1.005 140 V HN 0.837 nan 8.190 nan 0.000 0.428 141 L N 5.628 126.971 121.223 0.201 0.000 2.342 141 L HA 0.690 5.030 4.340 -0.000 0.000 0.276 141 L C -0.710 176.152 176.870 -0.013 0.000 0.997 141 L CA -0.073 54.799 54.840 0.053 0.000 0.838 141 L CB 1.748 43.782 42.059 -0.043 0.000 1.224 141 L HN 0.439 nan 8.230 nan 0.000 0.416 142 V N 6.523 126.420 119.914 -0.028 0.000 2.407 142 V HA 0.414 4.534 4.120 -0.000 0.000 0.278 142 V C 0.071 176.150 176.094 -0.025 0.000 1.037 142 V CA -0.409 61.872 62.300 -0.032 0.000 0.900 142 V CB 1.305 33.109 31.823 -0.031 0.000 0.983 142 V HN 0.590 nan 8.190 nan 0.000 0.459 143 L N 6.171 127.372 121.223 -0.037 0.000 2.305 143 L HA 0.516 4.856 4.340 -0.000 0.000 0.284 143 L C -0.472 176.407 176.870 0.015 0.000 1.013 143 L CA -0.483 54.346 54.840 -0.019 0.000 0.819 143 L CB 1.596 43.571 42.059 -0.140 0.000 1.227 143 L HN 0.465 nan 8.230 nan 0.000 0.417 144 L N 3.942 125.200 121.223 0.059 0.000 2.302 144 L HA 0.248 4.588 4.340 -0.000 0.000 0.285 144 L C 0.862 177.791 176.870 0.098 0.000 1.090 144 L CA -0.391 54.480 54.840 0.051 0.000 0.866 144 L CB 0.463 42.549 42.059 0.045 0.000 1.244 144 L HN 0.651 nan 8.230 nan 0.000 0.435 145 T N -0.526 114.077 114.554 0.081 0.000 2.788 145 T HA 0.199 4.549 4.350 -0.000 0.000 0.287 145 T C 0.777 175.523 174.700 0.077 0.000 1.007 145 T CA -0.740 61.450 62.100 0.151 0.000 1.005 145 T CB 0.916 69.849 68.868 0.109 0.000 1.012 145 T HN 0.502 nan 8.240 nan 0.000 0.530 146 K N -0.861 119.593 120.400 0.089 0.000 3.069 146 K HA -0.212 4.108 4.320 -0.000 0.000 0.267 146 K C 1.305 177.915 176.600 0.016 0.000 1.082 146 K CA 0.767 57.072 56.287 0.031 0.000 0.782 146 K CB -2.072 30.430 32.500 0.004 0.000 1.230 146 K HN 0.928 nan 8.250 nan 0.000 0.488 147 A N 1.214 124.047 122.820 0.023 0.000 2.076 147 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 147 A C 1.767 179.348 177.584 -0.006 0.000 1.160 147 A CA 1.811 53.854 52.037 0.011 0.000 0.653 147 A CB -0.220 18.787 19.000 0.011 0.000 0.801 147 A HN 0.569 nan 8.150 nan 0.000 0.455 148 D N -0.802 119.587 120.400 -0.017 0.000 2.347 148 D HA -0.099 4.541 4.640 -0.000 0.000 0.215 148 D C 0.946 177.240 176.300 -0.009 0.000 0.976 148 D CA 0.550 54.537 54.000 -0.021 0.000 0.884 148 D CB -0.195 40.585 40.800 -0.034 0.000 0.915 148 D HN 0.184 nan 8.370 nan 0.000 0.526 149 K N 0.236 120.635 120.400 -0.002 0.000 2.487 149 K HA 0.226 4.546 4.320 -0.000 0.000 0.192 149 K C 0.524 177.129 176.600 0.009 0.000 1.027 149 K CA 0.037 56.326 56.287 0.005 0.000 1.054 149 K CB 0.574 33.080 32.500 0.010 0.000 0.824 149 K HN 0.322 nan 8.250 nan 0.000 0.510 150 L N 0.254 121.481 121.223 0.007 0.000 2.386 150 L HA 0.409 4.749 4.340 -0.000 0.000 0.271 150 L C -0.203 176.670 176.870 0.005 0.000 0.993 150 L CA -1.075 53.771 54.840 0.010 0.000 0.819 150 L CB 1.902 43.970 42.059 0.015 0.000 1.294 150 L HN -0.144 nan 8.230 nan 0.000 0.414 151 A N 1.320 124.143 122.820 0.005 0.000 2.466 151 A HA 0.118 4.438 4.320 -0.000 0.000 0.238 151 A C 1.437 179.022 177.584 0.002 0.000 1.074 151 A CA 0.683 52.721 52.037 0.002 0.000 0.774 151 A CB 0.627 19.628 19.000 0.003 0.000 1.015 151 A HN 0.897 nan 8.150 nan 0.000 0.498 152 S N 1.921 117.621 115.700 -0.001 0.000 2.399 152 S HA -0.207 4.263 4.470 -0.000 0.000 0.235 152 S C 1.905 176.507 174.600 0.003 0.000 1.063 152 S CA 2.676 60.875 58.200 -0.001 0.000 1.070 152 S CB -0.822 62.376 63.200 -0.003 0.000 0.904 152 S HN 1.211 nan 8.310 nan 0.000 0.456 153 G N 0.593 109.395 108.800 0.004 0.000 2.484 153 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.215 153 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.215 153 G C 1.736 176.641 174.900 0.008 0.000 1.219 153 G CA 1.006 46.110 45.100 0.005 0.000 0.791 153 G HN 0.777 nan 8.290 nan 0.000 0.550 154 A N 0.267 123.093 122.820 0.010 0.000 2.024 154 A HA -0.016 4.304 4.320 -0.000 0.000 0.220 154 A C 2.299 179.893 177.584 0.016 0.000 1.164 154 A CA 1.874 53.919 52.037 0.014 0.000 0.643 154 A CB -0.399 18.610 19.000 0.015 0.000 0.806 154 A HN 0.402 nan 8.150 nan 0.000 0.451 155 R N -0.198 120.310 120.500 0.013 0.000 2.055 155 R HA -0.113 4.227 4.340 -0.000 0.000 0.228 155 R C 2.253 178.561 176.300 0.015 0.000 1.143 155 R CA 1.767 57.875 56.100 0.014 0.000 0.945 155 R CB -0.346 29.959 30.300 0.008 0.000 0.841 155 R HN 0.460 nan 8.270 nan 0.000 0.429 156 K N -0.105 120.301 120.400 0.011 0.000 2.113 156 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 156 K C 1.881 178.490 176.600 0.014 0.000 1.047 156 K CA 1.505 57.799 56.287 0.011 0.000 0.928 156 K CB -0.130 32.374 32.500 0.007 0.000 0.716 156 K HN 0.309 nan 8.250 nan 0.000 0.446 157 A N 0.582 123.410 122.820 0.015 0.000 1.873 157 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 157 A C 2.072 179.668 177.584 0.021 0.000 1.186 157 A CA 1.622 53.669 52.037 0.017 0.000 0.616 157 A CB -0.640 18.369 19.000 0.016 0.000 0.823 157 A HN 0.382 nan 8.150 nan 0.000 0.442 158 Q N -0.793 119.022 119.800 0.024 0.000 2.084 158 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 158 Q C 1.892 177.910 176.000 0.030 0.000 0.978 158 Q CA 1.648 57.469 55.803 0.030 0.000 0.844 158 Q CB -0.456 28.302 28.738 0.033 0.000 0.898 158 Q HN 0.563 nan 8.270 nan 0.000 0.426 159 L N 0.346 121.585 121.223 0.026 0.000 2.083 159 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 159 L C 1.344 178.229 176.870 0.025 0.000 1.083 159 L CA 1.992 56.848 54.840 0.026 0.000 0.752 159 L CB -0.623 41.450 42.059 0.022 0.000 0.899 159 L HN 0.310 nan 8.230 nan 0.000 0.433 160 N N -1.041 117.673 118.700 0.023 0.000 2.188 160 N HA -0.205 4.534 4.740 -0.000 0.000 0.184 160 N C 1.905 177.431 175.510 0.027 0.000 1.018 160 N CA 1.350 54.413 53.050 0.022 0.000 0.858 160 N CB -0.218 38.279 38.487 0.018 0.000 0.989 160 N HN 0.462 nan 8.380 nan 0.000 0.426 161 M N 1.075 120.692 119.600 0.029 0.000 2.086 161 M HA -0.129 4.351 4.480 -0.000 0.000 0.261 161 M C 1.760 178.086 176.300 0.043 0.000 1.067 161 M CA 1.444 56.764 55.300 0.033 0.000 1.116 161 M CB 0.041 32.661 32.600 0.034 0.000 1.348 161 M HN -0.062 nan 8.290 nan 0.000 0.407 162 V N 0.717 120.657 119.914 0.044 0.000 2.358 162 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 162 V C 2.384 178.509 176.094 0.053 0.000 1.047 162 V CA 1.865 64.195 62.300 0.051 0.000 1.035 162 V CB -0.891 30.956 31.823 0.041 0.000 0.658 162 V HN 0.503 nan 8.190 nan 0.000 0.452 163 R N -0.303 120.222 120.500 0.041 0.000 2.081 163 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 163 R C 2.378 178.708 176.300 0.050 0.000 1.131 163 R CA 1.290 57.414 56.100 0.040 0.000 0.960 163 R CB -0.246 30.071 30.300 0.028 0.000 0.856 163 R HN 0.499 nan 8.270 nan 0.000 0.436 164 E N 0.467 120.693 120.200 0.045 0.000 2.072 164 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 164 E C 1.956 178.590 176.600 0.057 0.000 0.985 164 E CA 1.249 57.675 56.400 0.042 0.000 0.801 164 E CB -0.154 29.564 29.700 0.030 0.000 0.750 164 E HN 0.316 nan 8.360 nan 0.000 0.452 165 A N 0.957 123.822 122.820 0.074 0.000 1.930 165 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 165 A C 2.552 180.258 177.584 0.202 0.000 1.175 165 A CA 1.097 53.196 52.037 0.103 0.000 0.627 165 A CB -0.570 18.497 19.000 0.112 0.000 0.815 165 A HN 0.129 nan 8.150 nan 0.000 0.443 166 V N 0.249 120.289 119.914 0.210 0.000 2.594 166 V HA -0.214 3.906 4.120 -0.000 0.000 0.253 166 V C 2.260 178.534 176.094 0.300 0.000 1.069 166 V CA 1.612 64.083 62.300 0.285 0.000 1.082 166 V CB -0.679 31.203 31.823 0.098 0.000 0.680 166 V HN 0.585 nan 8.190 nan 0.000 0.469 167 L N 0.060 121.378 121.223 0.159 0.000 2.633 167 L HA -0.028 4.312 4.340 -0.000 0.000 0.235 167 L C 2.182 179.097 176.870 0.075 0.000 1.163 167 L CA 0.862 55.764 54.840 0.104 0.000 0.859 167 L CB -0.499 41.593 42.059 0.056 0.000 0.973 167 L HN 0.345 nan 8.230 nan 0.000 0.451 168 A N -1.453 121.400 122.820 0.055 0.000 2.275 168 A HA 0.135 4.455 4.320 -0.000 0.000 0.212 168 A C 1.420 178.835 177.584 -0.282 0.000 1.201 168 A CA 0.144 52.099 52.037 -0.137 0.000 0.843 168 A CB -0.281 18.569 19.000 -0.250 0.000 0.873 168 A HN 0.336 nan 8.150 nan 0.000 0.492 169 F N -1.035 118.906 119.950 -0.016 0.000 2.731 169 F HA 0.193 4.720 4.527 -0.000 0.000 0.298 169 F C 0.978 176.772 175.800 -0.010 0.000 1.106 169 F CA 0.039 58.027 58.000 -0.019 0.000 1.329 169 F CB -0.104 38.883 39.000 -0.022 0.000 1.100 169 F HN 0.321 nan 8.300 nan 0.000 0.592 170 N N 0.773 119.561 118.700 0.147 0.000 2.705 170 N HA -0.133 4.607 4.740 -0.000 0.000 0.255 170 N C -0.274 175.292 175.510 0.093 0.000 1.008 170 N CA 0.850 53.953 53.050 0.088 0.000 0.742 170 N CB -0.905 37.610 38.487 0.046 0.000 0.906 170 N HN 0.525 nan 8.380 nan 0.000 0.541 171 G N -0.454 108.410 108.800 0.107 0.000 3.135 171 G HA2 0.413 4.373 3.960 -0.000 0.000 0.278 171 G HA3 0.413 4.373 3.960 -0.000 0.000 0.278 171 G C -1.502 173.433 174.900 0.058 0.000 1.302 171 G CA -0.305 44.840 45.100 0.074 0.000 0.880 171 G HN 0.252 nan 8.290 nan 0.000 0.574 172 D N 0.449 120.877 120.400 0.048 0.000 2.540 172 D HA 0.414 5.054 4.640 -0.000 0.000 0.251 172 D C -0.525 175.811 176.300 0.061 0.000 1.159 172 D CA -0.203 53.833 54.000 0.059 0.000 0.974 172 D CB 0.451 41.298 40.800 0.078 0.000 0.996 172 D HN 0.089 nan 8.370 nan 0.000 0.512 173 V N 3.537 123.472 119.914 0.036 0.000 2.378 173 V HA 0.338 4.458 4.120 -0.000 0.000 0.288 173 V C 0.104 176.205 176.094 0.012 0.000 1.016 173 V CA -0.837 61.469 62.300 0.010 0.000 0.840 173 V CB 1.507 33.297 31.823 -0.055 0.000 0.994 173 V HN 0.382 nan 8.190 nan 0.000 0.431 174 Q N 3.411 123.218 119.800 0.011 0.000 2.282 174 Q HA 0.722 5.062 4.340 -0.000 0.000 0.260 174 Q C -1.547 174.443 176.000 -0.017 0.000 0.964 174 Q CA -0.488 55.308 55.803 -0.011 0.000 0.880 174 Q CB 2.160 30.873 28.738 -0.042 0.000 1.286 174 Q HN 0.611 nan 8.270 nan 0.000 0.445 175 V N 3.762 123.670 119.914 -0.010 0.000 2.540 175 V HA 0.534 4.654 4.120 -0.000 0.000 0.302 175 V C -0.611 175.485 176.094 0.005 0.000 1.035 175 V CA -0.720 61.578 62.300 -0.003 0.000 0.873 175 V CB 1.767 33.594 31.823 0.006 0.000 0.992 175 V HN 0.789 nan 8.190 nan 0.000 0.428 176 E N 1.456 121.666 120.200 0.016 0.000 2.408 176 E HA 0.469 4.819 4.350 -0.000 0.000 0.275 176 E C -0.549 176.093 176.600 0.070 0.000 0.935 176 E CA -0.663 55.759 56.400 0.037 0.000 0.775 176 E CB 2.417 32.142 29.700 0.042 0.000 1.277 176 E HN 0.793 nan 8.360 nan 0.000 0.455 177 T N -1.427 113.170 114.554 0.073 0.000 2.913 177 T HA 0.663 5.013 4.350 -0.000 0.000 0.287 177 T C -0.286 174.514 174.700 0.166 0.000 1.008 177 T CA -0.490 61.664 62.100 0.090 0.000 1.067 177 T CB 0.581 69.475 68.868 0.044 0.000 0.996 177 T HN 0.357 nan 8.240 nan 0.000 0.513 178 F N 0.712 120.656 119.950 -0.010 0.000 2.591 178 F HA 0.607 5.134 4.527 -0.000 0.000 0.309 178 F C -0.623 175.171 175.800 -0.009 0.000 1.098 178 F CA -0.563 57.433 58.000 -0.007 0.000 0.937 178 F CB 2.364 41.365 39.000 0.001 0.000 1.250 178 F HN 0.775 nan 8.300 nan 0.000 0.447 179 S N 3.125 118.423 115.700 -0.669 0.000 2.776 179 S HA 0.362 4.831 4.470 -0.000 0.000 0.284 179 S C -0.150 174.108 174.600 -0.570 0.000 1.160 179 S CA -0.373 57.586 58.200 -0.402 0.000 1.051 179 S CB 1.467 64.530 63.200 -0.230 0.000 1.037 179 S HN 0.692 nan 8.310 nan 0.000 0.485 180 S N 3.747 119.281 115.700 -0.276 0.000 2.395 180 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 180 S C 1.791 176.326 174.600 -0.108 0.000 1.027 180 S CA 0.882 58.998 58.200 -0.141 0.000 0.965 180 S CB -0.366 62.884 63.200 0.082 0.000 0.812 180 S HN 0.734 nan 8.310 nan 0.000 0.482 181 L N 1.882 123.058 121.223 -0.079 0.000 1.989 181 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 181 L C 1.011 177.833 176.870 -0.080 0.000 1.071 181 L CA 1.819 56.624 54.840 -0.059 0.000 0.749 181 L CB -0.513 41.520 42.059 -0.043 0.000 0.890 181 L HN 0.109 nan 8.230 nan 0.000 0.431 182 K N -0.531 119.802 120.400 -0.111 0.000 2.918 182 K HA 0.203 4.523 4.320 -0.000 0.000 0.318 182 K C 0.102 176.611 176.600 -0.153 0.000 0.995 182 K CA -0.550 55.670 56.287 -0.112 0.000 1.187 182 K CB 0.142 32.576 32.500 -0.110 0.000 1.413 182 K HN -0.181 nan 8.250 nan 0.000 0.556 183 K N 1.297 121.605 120.400 -0.154 0.000 2.972 183 K HA 0.117 4.437 4.320 -0.000 0.000 0.209 183 K C -0.769 175.718 176.600 -0.189 0.000 1.128 183 K CA -0.062 56.125 56.287 -0.167 0.000 1.024 183 K CB 0.928 33.369 32.500 -0.097 0.000 0.754 183 K HN 0.450 nan 8.250 nan 0.000 0.454 184 Q N -0.073 119.573 119.800 -0.257 0.000 2.256 184 Q HA 0.376 4.716 4.340 -0.000 0.000 0.254 184 Q C 0.594 176.415 176.000 -0.298 0.000 0.916 184 Q CA 0.731 56.405 55.803 -0.214 0.000 0.932 184 Q CB 0.772 29.413 28.738 -0.162 0.000 1.207 184 Q HN 0.537 nan 8.270 nan 0.000 0.426 185 G N 2.343 111.081 108.800 -0.103 0.000 2.225 185 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 185 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 185 G C 0.641 175.646 174.900 0.175 0.000 0.988 185 G CA 0.381 45.525 45.100 0.073 0.000 0.625 185 G HN 0.555 nan 8.290 nan 0.000 0.527 186 V N 1.193 121.120 119.914 0.021 0.000 2.295 186 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 186 V C 2.520 178.677 176.094 0.106 0.000 1.049 186 V CA 2.957 65.335 62.300 0.131 0.000 1.024 186 V CB -0.480 31.349 31.823 0.011 0.000 0.648 186 V HN 0.563 nan 8.190 nan 0.000 0.447 187 D N 0.305 120.731 120.400 0.043 0.000 2.104 187 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 187 D C 2.174 178.489 176.300 0.026 0.000 0.994 187 D CA 1.604 55.620 54.000 0.027 0.000 0.830 187 D CB -0.177 40.626 40.800 0.005 0.000 0.959 187 D HN 0.392 nan 8.370 nan 0.000 0.452 188 K N -0.492 119.925 120.400 0.029 0.000 2.147 188 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 188 K C 2.100 178.693 176.600 -0.013 0.000 1.049 188 K CA 0.759 57.047 56.287 0.002 0.000 0.936 188 K CB -0.199 32.307 32.500 0.010 0.000 0.722 188 K HN 0.193 nan 8.250 nan 0.000 0.446 189 L N 1.498 122.755 121.223 0.055 0.000 2.027 189 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 189 L C 2.383 179.265 176.870 0.021 0.000 1.074 189 L CA 1.613 56.476 54.840 0.039 0.000 0.745 189 L CB -0.386 41.764 42.059 0.151 0.000 0.898 189 L HN -0.003 nan 8.230 nan 0.000 0.433 190 R N -0.963 119.573 120.500 0.060 0.000 2.096 190 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 190 R C 2.268 178.582 176.300 0.022 0.000 1.127 190 R CA 1.727 57.866 56.100 0.065 0.000 0.968 190 R CB -0.167 30.174 30.300 0.067 0.000 0.861 190 R HN 0.577 nan 8.270 nan 0.000 0.440 191 Q N -0.107 119.681 119.800 -0.020 0.000 2.167 191 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 191 Q C 1.937 177.853 176.000 -0.140 0.000 0.970 191 Q CA 1.587 57.358 55.803 -0.053 0.000 0.855 191 Q CB 0.005 28.709 28.738 -0.056 0.000 0.911 191 Q HN 0.134 nan 8.270 nan 0.000 0.438 192 K N 1.138 121.398 120.400 -0.234 0.000 2.057 192 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 192 K C 1.769 178.042 176.600 -0.544 0.000 1.050 192 K CA 0.920 56.891 56.287 -0.526 0.000 0.935 192 K CB -0.074 32.029 32.500 -0.661 0.000 0.715 192 K HN 0.110 nan 8.250 nan 0.000 0.439 193 L N 0.707 121.810 121.223 -0.200 0.000 2.056 193 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 193 L C 1.858 178.849 176.870 0.203 0.000 1.078 193 L CA 1.261 56.136 54.840 0.057 0.000 0.749 193 L CB -0.560 41.661 42.059 0.271 0.000 0.901 193 L HN 0.251 nan 8.230 nan 0.000 0.433 194 D N -0.408 120.082 120.400 0.149 0.000 2.123 194 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 194 D C 2.159 178.543 176.300 0.141 0.000 0.992 194 D CA 1.769 55.875 54.000 0.177 0.000 0.833 194 D CB -0.288 40.567 40.800 0.090 0.000 0.954 194 D HN 0.268 nan 8.370 nan 0.000 0.455 195 T N 0.146 114.711 114.554 0.020 0.000 2.788 195 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 195 T C 1.593 176.378 174.700 0.141 0.000 1.044 195 T CA 0.695 62.803 62.100 0.013 0.000 1.139 195 T CB -0.116 68.678 68.868 -0.123 0.000 0.867 195 T HN 0.236 nan 8.240 nan 0.000 0.454 196 W N 0.520 121.792 121.300 -0.047 0.000 2.476 196 W HA 0.300 4.960 4.660 -0.000 0.000 0.281 196 W C 1.659 178.108 176.519 -0.117 0.000 1.230 196 W CA -0.477 56.785 57.345 -0.138 0.000 1.287 196 W CB -1.165 28.126 29.460 -0.281 0.000 1.108 196 W HN 0.295 nan 8.180 nan 0.000 0.567 197 F N 0.425 120.526 119.950 0.253 0.000 2.748 197 F HA 0.002 4.528 4.527 -0.000 0.000 0.299 197 F C 1.120 176.985 175.800 0.109 0.000 1.154 197 F CA 0.428 58.522 58.000 0.158 0.000 1.446 197 F CB -0.143 38.940 39.000 0.138 0.000 1.112 197 F HN -0.420 nan 8.300 nan 0.000 0.584 198 S N 1.842 117.701 115.700 0.265 0.000 2.416 198 S HA 0.202 4.672 4.470 -0.000 0.000 0.302 198 S C -0.263 174.418 174.600 0.134 0.000 1.120 198 S CA -0.309 57.993 58.200 0.170 0.000 1.067 198 S CB -0.354 62.922 63.200 0.126 0.000 1.057 198 S HN 0.346 nan 8.310 nan 0.000 0.518 199 E N 0.000 120.272 120.200 0.120 0.000 2.725 199 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 199 E CA 0.000 56.453 56.400 0.088 0.000 0.976 199 E CB 0.000 29.740 29.700 0.066 0.000 0.812 199 E HN 0.000 nan 8.360 nan 0.000 0.440