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 1sac_1_B DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLCFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHICVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.288 175.328 -0.066 0.000 0.993 1 H CA 0.000 56.007 56.048 -0.068 0.000 1.023 1 H CB 0.000 29.739 29.762 -0.039 0.000 1.292 2 T N 0.946 115.577 114.554 0.128 0.000 2.841 2 T HA 0.183 4.534 4.350 0.002 0.000 0.283 2 T C -0.594 174.112 174.700 0.010 0.000 1.000 2 T CA -0.713 61.422 62.100 0.059 0.000 0.977 2 T CB 2.109 71.020 68.868 0.071 0.000 0.979 2 T HN 0.515 nan 8.240 nan 0.000 0.446 3 D N 2.287 122.680 120.400 -0.012 0.000 2.347 3 D HA 0.213 4.854 4.640 0.002 0.000 0.235 3 D C -0.009 176.194 176.300 -0.162 0.000 1.149 3 D CA -0.725 53.234 54.000 -0.068 0.000 0.850 3 D CB 0.756 41.555 40.800 -0.002 0.000 1.061 3 D HN 0.165 nan 8.370 nan 0.000 0.487 4 L N 2.718 123.723 121.223 -0.364 0.000 2.741 4 L HA 0.203 4.545 4.340 0.002 0.000 0.237 4 L C 0.440 177.197 176.870 -0.188 0.000 1.178 4 L CA 0.014 54.526 54.840 -0.547 0.000 0.973 4 L CB -0.843 40.324 42.059 -1.487 0.000 1.255 4 L HN 0.252 nan 8.230 nan 0.000 0.498 5 S N 0.459 116.159 115.700 -0.001 0.000 2.575 5 S HA 0.308 4.779 4.470 0.002 0.000 0.295 5 S C 1.398 176.050 174.600 0.086 0.000 1.267 5 S CA 0.784 59.070 58.200 0.143 0.000 1.074 5 S CB 0.047 63.304 63.200 0.095 0.000 0.829 5 S HN 0.693 nan 8.310 nan 0.000 0.497 6 G N 2.893 111.749 108.800 0.093 0.000 2.159 6 G HA2 -0.239 3.722 3.960 0.002 0.000 0.256 6 G HA3 -0.239 3.722 3.960 0.002 0.000 0.256 6 G C -0.152 174.741 174.900 -0.013 0.000 0.977 6 G CA 0.364 45.465 45.100 0.002 0.000 0.652 6 G HN 0.610 nan 8.290 nan 0.000 0.531 7 K N -1.100 119.336 120.400 0.061 0.000 2.400 7 K HA 0.848 5.169 4.320 0.002 0.000 0.246 7 K C -0.989 175.697 176.600 0.143 0.000 0.995 7 K CA -0.961 55.346 56.287 0.033 0.000 0.840 7 K CB 3.226 35.699 32.500 -0.046 0.000 1.293 7 K HN 0.219 nan 8.250 nan 0.000 0.445 8 V N 1.794 121.749 119.914 0.069 0.000 2.971 8 V HA 0.453 4.574 4.120 0.002 0.000 0.309 8 V C -1.672 174.472 176.094 0.084 0.000 1.130 8 V CA -0.846 61.538 62.300 0.141 0.000 0.964 8 V CB 1.594 33.529 31.823 0.187 0.000 1.029 8 V HN 0.524 nan 8.190 nan 0.000 0.427 9 F N 3.965 124.054 119.950 0.232 0.000 2.410 9 F HA 0.496 5.025 4.527 0.002 0.000 0.348 9 F C 0.375 176.139 175.800 -0.060 0.000 1.106 9 F CA -0.526 57.444 58.000 -0.049 0.000 1.163 9 F CB 1.410 40.298 39.000 -0.187 0.000 1.129 9 F HN 0.117 nan 8.300 nan 0.000 0.516 10 V N 5.282 125.197 119.914 0.002 0.000 2.350 10 V HA 0.232 4.353 4.120 0.002 0.000 0.276 10 V C -0.456 175.478 176.094 -0.267 0.000 1.028 10 V CA -0.768 61.523 62.300 -0.014 0.000 0.860 10 V CB 0.323 32.133 31.823 -0.023 0.000 0.990 10 V HN 0.403 nan 8.190 nan 0.000 0.453 11 F N 6.730 126.700 119.950 0.033 0.000 2.368 11 F HA 0.396 4.924 4.527 0.002 0.000 0.362 11 F C -1.705 173.986 175.800 -0.181 0.000 1.137 11 F CA -2.180 55.776 58.000 -0.074 0.000 1.161 11 F CB 1.085 40.107 39.000 0.036 0.000 1.265 11 F HN 0.385 nan 8.300 nan 0.000 0.530 12 P HA 0.072 nan 4.420 nan 0.000 0.255 12 P C -0.667 176.580 177.300 -0.087 0.000 1.248 12 P CA 0.288 63.260 63.100 -0.214 0.000 0.807 12 P CB 0.410 31.803 31.700 -0.512 0.000 1.150 13 R N -2.087 118.396 120.500 -0.028 0.000 2.716 13 R HA 0.457 4.798 4.340 0.002 0.000 0.271 13 R C -1.083 175.229 176.300 0.020 0.000 1.028 13 R CA -0.962 55.154 56.100 0.027 0.000 0.883 13 R CB 0.884 31.262 30.300 0.130 0.000 1.250 13 R HN -0.256 nan 8.270 nan 0.000 0.465 14 E N 1.406 121.611 120.200 0.007 0.000 2.316 14 E HA 0.338 4.689 4.350 0.002 0.000 0.275 14 E C -1.027 175.599 176.600 0.043 0.000 1.029 14 E CA -0.073 56.329 56.400 0.003 0.000 0.871 14 E CB 0.864 30.559 29.700 -0.008 0.000 1.022 14 E HN 0.669 nan 8.360 nan 0.000 0.418 15 S N 1.834 117.563 115.700 0.048 0.000 2.636 15 S HA 0.181 4.652 4.470 0.002 0.000 0.266 15 S C -0.685 173.958 174.600 0.072 0.000 1.147 15 S CA -0.736 57.507 58.200 0.072 0.000 0.815 15 S CB 1.467 64.730 63.200 0.105 0.000 1.119 15 S HN 0.340 nan 8.310 nan 0.000 0.470 16 V N 0.671 120.644 119.914 0.100 0.000 3.319 16 V HA 0.365 4.486 4.120 0.002 0.000 0.317 16 V C 0.835 177.060 176.094 0.217 0.000 1.411 16 V CA 1.215 63.599 62.300 0.139 0.000 1.112 16 V CB -0.048 31.850 31.823 0.124 0.000 1.031 16 V HN 1.053 nan 8.190 nan 0.000 0.448 17 T N -0.823 113.845 114.554 0.190 0.000 3.174 17 T HA 0.199 4.550 4.350 0.002 0.000 0.252 17 T C 0.108 174.990 174.700 0.303 0.000 0.984 17 T CA 0.024 62.279 62.100 0.258 0.000 1.113 17 T CB 0.173 69.151 68.868 0.184 0.000 1.088 17 T HN 0.397 nan 8.240 nan 0.000 0.442 18 D N 3.273 123.798 120.400 0.209 0.000 2.450 18 D HA 0.231 4.872 4.640 0.002 0.000 0.247 18 D C 0.171 176.602 176.300 0.217 0.000 1.162 18 D CA 0.707 54.823 54.000 0.193 0.000 0.879 18 D CB 0.235 41.156 40.800 0.201 0.000 1.163 18 D HN 0.655 nan 8.370 nan 0.000 0.472 19 H N -1.899 117.198 119.070 0.046 0.000 2.917 19 H HA 0.509 5.066 4.556 0.002 0.000 0.299 19 H C -1.865 173.470 175.328 0.013 0.000 1.418 19 H CA -0.938 55.109 56.048 -0.001 0.000 1.138 19 H CB 0.322 29.901 29.762 -0.304 0.000 1.830 19 H HN 0.100 nan 8.280 nan 0.000 0.514 20 V N 2.061 121.965 119.914 -0.016 0.000 2.577 20 V HA 0.243 4.365 4.120 0.002 0.000 0.303 20 V C -0.585 175.498 176.094 -0.019 0.000 1.042 20 V CA -0.993 61.210 62.300 -0.161 0.000 0.872 20 V CB 1.729 33.321 31.823 -0.386 0.000 0.998 20 V HN 0.672 nan 8.190 nan 0.000 0.423 21 N N 4.531 123.231 118.700 0.001 0.000 2.414 21 N HA 0.409 5.150 4.740 0.002 0.000 0.256 21 N C -0.890 174.650 175.510 0.050 0.000 1.029 21 N CA -0.550 52.523 53.050 0.038 0.000 0.948 21 N CB 1.823 40.332 38.487 0.038 0.000 1.102 21 N HN 0.326 nan 8.380 nan 0.000 0.496 22 L N 3.128 124.374 121.223 0.038 0.000 2.305 22 L HA 0.452 4.793 4.340 0.002 0.000 0.281 22 L C 0.377 177.275 176.870 0.047 0.000 1.085 22 L CA -0.385 54.510 54.840 0.091 0.000 0.813 22 L CB 0.365 42.495 42.059 0.119 0.000 1.157 22 L HN 0.387 nan 8.230 nan 0.000 0.436 23 I N 2.197 122.806 120.570 0.064 0.000 2.378 23 I HA 0.451 4.622 4.170 0.002 0.000 0.291 23 I C 0.161 176.306 176.117 0.046 0.000 0.992 23 I CA -0.100 61.218 61.300 0.031 0.000 1.154 23 I CB 2.007 40.017 38.000 0.016 0.000 1.315 23 I HN 0.508 nan 8.210 nan 0.000 0.448 24 T N 6.472 121.050 114.554 0.039 0.000 2.971 24 T HA 0.479 4.831 4.350 0.002 0.000 0.304 24 T C -2.667 172.062 174.700 0.047 0.000 1.038 24 T CA -1.429 60.704 62.100 0.054 0.000 1.007 24 T CB 1.499 70.416 68.868 0.082 0.000 1.055 24 T HN 0.326 nan 8.240 nan 0.000 0.451 25 P HA 0.263 nan 4.420 nan 0.000 0.244 25 P C -0.747 176.590 177.300 0.062 0.000 1.769 25 P CA -0.512 62.617 63.100 0.048 0.000 1.102 25 P CB -0.238 31.489 31.700 0.044 0.000 1.937 26 L N 2.119 123.384 121.223 0.070 0.000 2.259 26 L HA 0.291 4.632 4.340 0.002 0.000 0.288 26 L C 1.060 177.983 176.870 0.088 0.000 1.051 26 L CA 0.171 55.068 54.840 0.095 0.000 0.824 26 L CB 0.801 42.938 42.059 0.129 0.000 1.206 26 L HN 0.044 nan 8.230 nan 0.000 0.429 27 E N 2.590 122.841 120.200 0.086 0.000 2.399 27 E HA 0.169 4.520 4.350 0.002 0.000 0.205 27 E C -0.018 176.635 176.600 0.088 0.000 0.906 27 E CA 0.213 56.658 56.400 0.075 0.000 0.998 27 E CB 0.508 30.244 29.700 0.060 0.000 1.002 27 E HN 0.522 nan 8.360 nan 0.000 0.501 28 K N 1.175 121.636 120.400 0.103 0.000 2.156 28 K HA 0.309 4.630 4.320 0.002 0.000 0.271 28 K C -2.565 174.126 176.600 0.152 0.000 0.995 28 K CA -2.531 53.827 56.287 0.119 0.000 0.890 28 K CB 1.148 33.716 32.500 0.112 0.000 1.073 28 K HN -0.148 nan 8.250 nan 0.000 0.454 29 P HA -0.094 nan 4.420 nan 0.000 0.265 29 P C -1.027 176.389 177.300 0.193 0.000 1.187 29 P CA -0.254 62.986 63.100 0.233 0.000 0.766 29 P CB 0.396 32.304 31.700 0.348 0.000 0.820 30 L N 3.638 124.964 121.223 0.173 0.000 2.305 30 L HA 0.177 4.518 4.340 0.002 0.000 0.281 30 L C 1.324 178.217 176.870 0.039 0.000 1.085 30 L CA 0.550 55.476 54.840 0.145 0.000 0.813 30 L CB 0.574 42.758 42.059 0.209 0.000 1.157 30 L HN 0.460 nan 8.230 nan 0.000 0.436 31 Q N 1.609 121.345 119.800 -0.107 0.000 2.423 31 Q HA 0.228 4.569 4.340 0.002 0.000 0.231 31 Q C -0.367 175.543 176.000 -0.149 0.000 0.894 31 Q CA 0.294 55.894 55.803 -0.339 0.000 0.938 31 Q CB 0.776 29.183 28.738 -0.553 0.000 1.079 31 Q HN 0.580 nan 8.270 nan 0.000 0.552 32 N N 0.392 119.090 118.700 -0.004 0.000 2.258 32 N HA 0.456 5.197 4.740 0.002 0.000 0.299 32 N C -1.248 174.411 175.510 0.247 0.000 1.047 32 N CA -0.362 52.691 53.050 0.005 0.000 0.814 32 N CB 1.801 40.256 38.487 -0.053 0.000 1.413 32 N HN 0.026 nan 8.380 nan 0.000 0.478 33 F N -1.682 118.345 119.950 0.127 0.000 2.631 33 F HA 0.751 5.279 4.527 0.002 0.000 0.308 33 F C -0.399 175.483 175.800 0.136 0.000 1.097 33 F CA -0.978 57.112 58.000 0.150 0.000 0.952 33 F CB 1.641 40.731 39.000 0.151 0.000 1.307 33 F HN 0.293 nan 8.300 nan 0.000 0.450 34 T N 1.333 116.095 114.554 0.347 0.000 2.893 34 T HA 0.729 5.080 4.350 0.002 0.000 0.291 34 T C -1.977 173.050 174.700 0.544 0.000 1.028 34 T CA -0.690 61.585 62.100 0.292 0.000 0.995 34 T CB 1.764 70.666 68.868 0.056 0.000 1.051 34 T HN 1.083 nan 8.240 nan 0.000 0.470 35 L N 3.365 124.832 121.223 0.407 0.000 2.349 35 L HA 0.777 5.118 4.340 0.002 0.000 0.278 35 L C -1.178 175.838 176.870 0.243 0.000 0.996 35 L CA -0.371 54.646 54.840 0.294 0.000 0.825 35 L CB 0.746 42.849 42.059 0.073 0.000 1.243 35 L HN 1.009 nan 8.230 nan 0.000 0.412 36 C N 5.450 124.958 119.300 0.347 0.000 2.455 36 C HA 0.904 5.365 4.460 0.002 0.000 0.320 36 C C -0.462 174.661 174.990 0.222 0.000 1.226 36 C CA -0.847 58.268 59.018 0.162 0.000 1.569 36 C CB 0.371 28.326 27.740 0.360 0.000 2.200 36 C HN 0.802 nan 8.230 nan 0.000 0.491 37 F N -0.565 119.331 119.950 -0.090 0.000 2.741 37 F HA 0.744 5.272 4.527 0.002 0.000 0.313 37 F C -0.921 174.860 175.800 -0.032 0.000 1.153 37 F CA -1.275 56.688 58.000 -0.061 0.000 0.931 37 F CB 0.988 39.941 39.000 -0.077 0.000 1.335 37 F HN 0.361 nan 8.300 nan 0.000 0.460 38 R N 1.100 121.789 120.500 0.315 0.000 2.589 38 R HA 0.908 5.249 4.340 0.002 0.000 0.293 38 R C -1.238 175.376 176.300 0.523 0.000 0.963 38 R CA -1.098 55.241 56.100 0.398 0.000 0.905 38 R CB 1.981 32.563 30.300 0.471 0.000 1.144 38 R HN 1.020 nan 8.270 nan 0.000 0.459 39 A N 2.041 125.130 122.820 0.447 0.000 2.539 39 A HA 0.537 4.858 4.320 0.002 0.000 0.296 39 A C -2.083 175.645 177.584 0.240 0.000 1.073 39 A CA -0.500 51.797 52.037 0.434 0.000 0.700 39 A CB 1.743 21.048 19.000 0.509 0.000 1.296 39 A HN 0.623 nan 8.150 nan 0.000 0.405 40 Y N 1.207 121.483 120.300 -0.040 0.000 2.317 40 Y HA 0.668 5.219 4.550 0.002 0.000 0.325 40 Y C -0.502 175.292 175.900 -0.177 0.000 1.066 40 Y CA -1.013 56.875 58.100 -0.353 0.000 1.203 40 Y CB 1.491 39.275 38.460 -1.127 0.000 1.127 40 Y HN 0.865 nan 8.280 nan 0.000 0.451 41 S N 3.239 118.906 115.700 -0.055 0.000 2.549 41 S HA 0.509 4.981 4.470 0.002 0.000 0.280 41 S C -0.662 173.801 174.600 -0.228 0.000 1.109 41 S CA -0.543 57.469 58.200 -0.314 0.000 0.905 41 S CB 1.048 63.979 63.200 -0.448 0.000 1.081 41 S HN 0.669 nan 8.310 nan 0.000 0.477 42 D N 2.847 123.076 120.400 -0.285 0.000 2.538 42 D HA 0.190 4.832 4.640 0.002 0.000 0.231 42 D C -0.032 176.327 176.300 0.098 0.000 1.229 42 D CA -0.376 53.510 54.000 -0.190 0.000 0.828 42 D CB -0.180 40.426 40.800 -0.322 0.000 1.035 42 D HN 0.267 nan 8.370 nan 0.000 0.495 43 L N 1.400 122.654 121.223 0.051 0.000 2.499 43 L HA 0.105 4.447 4.340 0.002 0.000 0.273 43 L C 1.331 178.357 176.870 0.261 0.000 1.195 43 L CA 0.505 55.396 54.840 0.085 0.000 0.882 43 L CB 0.760 42.754 42.059 -0.109 0.000 1.133 43 L HN -0.009 nan 8.230 nan 0.000 0.483 44 S N 2.981 118.757 115.700 0.127 0.000 2.470 44 S HA 0.107 4.578 4.470 0.002 0.000 0.222 44 S C 0.705 175.274 174.600 -0.052 0.000 1.024 44 S CA -0.108 58.054 58.200 -0.064 0.000 0.931 44 S CB 0.000 63.145 63.200 -0.091 0.000 0.791 44 S HN 0.711 nan 8.310 nan 0.000 0.513 45 R N 1.690 122.208 120.500 0.030 0.000 2.738 45 R HA 0.645 4.986 4.340 0.002 0.000 0.275 45 R C 0.176 176.486 176.300 0.017 0.000 1.121 45 R CA -0.310 55.803 56.100 0.021 0.000 1.207 45 R CB 0.119 30.446 30.300 0.044 0.000 1.141 45 R HN 0.053 nan 8.270 nan 0.000 0.571 46 A N 0.823 123.615 122.820 -0.047 0.000 2.445 46 A HA 0.330 4.651 4.320 0.002 0.000 0.242 46 A C -0.823 176.670 177.584 -0.152 0.000 1.075 46 A CA -0.168 51.741 52.037 -0.213 0.000 0.777 46 A CB -0.261 18.696 19.000 -0.071 0.000 1.013 46 A HN 0.728 nan 8.150 nan 0.000 0.493 47 Y N -0.701 119.335 120.300 -0.439 0.000 2.581 47 Y HA 0.663 5.215 4.550 0.002 0.000 0.337 47 Y C -0.143 175.505 175.900 -0.418 0.000 1.108 47 Y CA -0.906 57.034 58.100 -0.266 0.000 1.033 47 Y CB 0.808 39.255 38.460 -0.022 0.000 1.318 47 Y HN 0.549 nan 8.280 nan 0.000 0.459 48 S N 1.677 117.471 115.700 0.157 0.000 2.523 48 S HA 0.413 4.885 4.470 0.002 0.000 0.275 48 S C 0.196 174.928 174.600 0.219 0.000 1.281 48 S CA -0.520 57.832 58.200 0.253 0.000 1.050 48 S CB 0.341 63.702 63.200 0.268 0.000 0.937 48 S HN 0.803 nan 8.310 nan 0.000 0.492 49 L N 3.877 125.228 121.223 0.212 0.000 2.357 49 L HA 0.482 4.823 4.340 0.002 0.000 0.211 49 L C -0.110 176.723 176.870 -0.062 0.000 1.075 49 L CA 0.215 55.085 54.840 0.051 0.000 0.830 49 L CB 0.228 42.490 42.059 0.338 0.000 0.996 49 L HN 0.703 nan 8.230 nan 0.000 0.467 50 F N -0.327 119.584 119.950 -0.064 0.000 2.722 50 F HA 0.377 4.905 4.527 0.002 0.000 0.336 50 F C -0.770 175.056 175.800 0.043 0.000 1.216 50 F CA -0.651 57.298 58.000 -0.086 0.000 1.065 50 F CB 1.491 40.431 39.000 -0.100 0.000 1.325 50 F HN -0.365 nan 8.300 nan 0.000 0.524 51 S N 5.929 121.429 115.700 -0.334 0.000 2.498 51 S HA 0.553 5.024 4.470 0.002 0.000 0.317 51 S C -2.011 172.447 174.600 -0.237 0.000 1.090 51 S CA -0.308 57.799 58.200 -0.155 0.000 1.089 51 S CB 0.705 63.846 63.200 -0.098 0.000 0.997 51 S HN 0.609 nan 8.310 nan 0.000 0.470 52 Y N 5.517 125.700 120.300 -0.196 0.000 2.402 52 Y HA 0.583 5.134 4.550 0.002 0.000 0.325 52 Y C -1.145 174.743 175.900 -0.020 0.000 1.009 52 Y CA -1.051 56.971 58.100 -0.131 0.000 1.278 52 Y CB 0.519 38.959 38.460 -0.033 0.000 1.105 52 Y HN 0.639 nan 8.280 nan 0.000 0.476 53 N N 2.458 121.197 118.700 0.065 0.000 2.370 53 N HA 0.610 5.352 4.740 0.002 0.000 0.303 53 N C -0.428 175.179 175.510 0.162 0.000 1.103 53 N CA -0.255 52.876 53.050 0.135 0.000 0.848 53 N CB 1.936 40.483 38.487 0.101 0.000 1.235 53 N HN 0.677 nan 8.380 nan 0.000 0.496 54 T N -2.183 112.487 114.554 0.194 0.000 2.807 54 T HA 0.400 4.751 4.350 0.002 0.000 0.277 54 T C -0.261 174.375 174.700 -0.107 0.000 1.006 54 T CA -0.882 61.287 62.100 0.114 0.000 1.006 54 T CB 0.519 69.434 68.868 0.078 0.000 1.274 54 T HN 0.297 nan 8.240 nan 0.000 0.569 55 Q N 0.479 119.989 119.800 -0.484 0.000 2.239 55 Q HA 0.372 4.713 4.340 0.002 0.000 0.286 55 Q C 1.367 177.246 176.000 -0.202 0.000 1.102 55 Q CA 1.072 56.546 55.803 -0.548 0.000 0.936 55 Q CB -0.003 28.432 28.738 -0.506 0.000 1.127 55 Q HN 1.206 nan 8.270 nan 0.000 0.380 56 G N 3.117 111.842 108.800 -0.125 0.000 2.168 56 G HA2 -0.284 3.677 3.960 0.002 0.000 0.263 56 G HA3 -0.284 3.677 3.960 0.002 0.000 0.263 56 G C -0.200 174.701 174.900 0.002 0.000 0.977 56 G CA -0.083 44.991 45.100 -0.043 0.000 0.659 56 G HN 0.485 nan 8.290 nan 0.000 0.533 57 R N 0.554 121.067 120.500 0.022 0.000 2.409 57 R HA 0.453 4.794 4.340 0.002 0.000 0.313 57 R C -0.999 175.346 176.300 0.076 0.000 0.953 57 R CA -0.882 55.257 56.100 0.064 0.000 0.849 57 R CB 1.429 31.790 30.300 0.101 0.000 1.171 57 R HN 0.283 nan 8.270 nan 0.000 0.458 58 D N 1.615 122.047 120.400 0.054 0.000 2.313 58 D HA 0.110 4.752 4.640 0.002 0.000 0.247 58 D C 0.091 176.408 176.300 0.029 0.000 1.094 58 D CA 0.169 54.188 54.000 0.033 0.000 0.925 58 D CB 0.664 41.465 40.800 0.002 0.000 1.188 58 D HN 0.365 nan 8.370 nan 0.000 0.430 59 N N 1.454 120.152 118.700 -0.004 0.000 2.735 59 N HA -0.223 4.519 4.740 0.002 0.000 0.248 59 N C 0.480 176.021 175.510 0.052 0.000 1.083 59 N CA 0.938 53.959 53.050 -0.049 0.000 0.703 59 N CB -1.007 37.385 38.487 -0.158 0.000 1.005 59 N HN 0.588 nan 8.380 nan 0.000 0.550 60 E N -0.010 120.261 120.200 0.118 0.000 2.150 60 E HA 0.020 4.371 4.350 0.002 0.000 0.193 60 E C 0.244 176.865 176.600 0.035 0.000 0.985 60 E CA 0.893 57.380 56.400 0.145 0.000 0.814 60 E CB 0.178 30.052 29.700 0.289 0.000 0.752 60 E HN 0.353 nan 8.360 nan 0.000 0.466 61 L N 0.703 121.954 121.223 0.047 0.000 2.620 61 L HA 0.420 4.761 4.340 0.002 0.000 0.261 61 L C -2.181 174.780 176.870 0.151 0.000 0.978 61 L CA -0.883 53.926 54.840 -0.052 0.000 0.897 61 L CB 1.430 43.192 42.059 -0.495 0.000 1.207 61 L HN 0.030 nan 8.230 nan 0.000 0.425 62 L N 5.926 127.274 121.223 0.209 0.000 2.376 62 L HA 0.718 5.059 4.340 0.002 0.000 0.275 62 L C -1.304 175.827 176.870 0.434 0.000 0.987 62 L CA -0.406 54.586 54.840 0.253 0.000 0.828 62 L CB 2.103 44.146 42.059 -0.027 0.000 1.249 62 L HN 0.302 nan 8.230 nan 0.000 0.409 63 V N 6.105 126.307 119.914 0.479 0.000 2.350 63 V HA 0.402 4.523 4.120 0.002 0.000 0.276 63 V C -1.071 175.356 176.094 0.556 0.000 1.028 63 V CA -0.491 62.135 62.300 0.544 0.000 0.860 63 V CB 0.934 33.086 31.823 0.548 0.000 0.990 63 V HN 0.688 nan 8.190 nan 0.000 0.453 64 Y N 4.235 124.769 120.300 0.389 0.000 2.406 64 Y HA 0.491 5.043 4.550 0.002 0.000 0.340 64 Y C -0.138 175.839 175.900 0.128 0.000 0.975 64 Y CA -1.100 57.152 58.100 0.254 0.000 1.056 64 Y CB 1.865 40.512 38.460 0.312 0.000 1.210 64 Y HN 0.541 nan 8.280 nan 0.000 0.448 65 K N 4.927 125.008 120.400 -0.531 0.000 2.263 65 K HA 0.209 4.530 4.320 0.002 0.000 0.272 65 K C 0.294 176.469 176.600 -0.709 0.000 1.033 65 K CA -0.354 55.538 56.287 -0.657 0.000 0.884 65 K CB 0.941 32.871 32.500 -0.950 0.000 1.107 65 K HN 0.783 nan 8.250 nan 0.000 0.460 66 E N 3.734 123.705 120.200 -0.381 0.000 2.028 66 E HA -0.097 4.254 4.350 0.002 0.000 0.190 66 E C 0.329 176.773 176.600 -0.261 0.000 0.984 66 E CA 1.232 57.519 56.400 -0.187 0.000 0.800 66 E CB 0.144 29.793 29.700 -0.084 0.000 0.758 66 E HN 0.684 nan 8.360 nan 0.000 0.448 67 R N -1.765 118.533 120.500 -0.337 0.000 2.752 67 R HA 0.380 4.721 4.340 0.002 0.000 0.277 67 R C -0.799 175.282 176.300 -0.364 0.000 1.024 67 R CA -0.761 55.155 56.100 -0.307 0.000 0.866 67 R CB 0.697 30.867 30.300 -0.216 0.000 1.278 67 R HN -0.210 nan 8.270 nan 0.000 0.473 68 V N 1.477 121.192 119.914 -0.331 0.000 2.584 68 V HA 0.202 4.323 4.120 0.002 0.000 0.303 68 V C 1.498 177.450 176.094 -0.237 0.000 1.035 68 V CA 2.086 64.217 62.300 -0.281 0.000 1.172 68 V CB 0.356 31.995 31.823 -0.307 0.000 0.896 68 V HN 1.087 nan 8.190 nan 0.000 0.486 69 G N 3.887 112.547 108.800 -0.233 0.000 2.159 69 G HA2 -0.229 3.732 3.960 0.002 0.000 0.256 69 G HA3 -0.229 3.732 3.960 0.002 0.000 0.256 69 G C -0.016 174.744 174.900 -0.233 0.000 0.977 69 G CA 0.299 45.309 45.100 -0.149 0.000 0.652 69 G HN 0.732 nan 8.290 nan 0.000 0.531 70 E N -0.446 119.478 120.200 -0.461 0.000 2.283 70 E HA 0.582 4.933 4.350 0.002 0.000 0.258 70 E C -1.251 174.994 176.600 -0.592 0.000 0.893 70 E CA -0.724 55.447 56.400 -0.381 0.000 0.798 70 E CB 1.077 30.620 29.700 -0.263 0.000 1.242 70 E HN 0.259 nan 8.360 nan 0.000 0.414 71 Y N 0.689 120.791 120.300 -0.329 0.000 2.429 71 Y HA 0.483 5.034 4.550 0.002 0.000 0.342 71 Y C 0.172 175.894 175.900 -0.296 0.000 1.004 71 Y CA -0.582 57.285 58.100 -0.388 0.000 1.075 71 Y CB 2.335 40.336 38.460 -0.765 0.000 1.214 71 Y HN 0.276 nan 8.280 nan 0.000 0.455 72 S N 2.725 118.550 115.700 0.208 0.000 2.566 72 S HA 0.700 5.172 4.470 0.002 0.000 0.298 72 S C -1.783 173.154 174.600 0.560 0.000 1.083 72 S CA -0.670 57.718 58.200 0.313 0.000 0.978 72 S CB 1.770 65.112 63.200 0.236 0.000 1.073 72 S HN 0.506 nan 8.310 nan 0.000 0.491 73 L N 2.728 124.205 121.223 0.423 0.000 2.409 73 L HA 0.636 4.977 4.340 0.002 0.000 0.272 73 L C -2.135 174.807 176.870 0.121 0.000 0.980 73 L CA -0.316 54.727 54.840 0.339 0.000 0.826 73 L CB 0.942 43.113 42.059 0.186 0.000 1.268 73 L HN 0.620 nan 8.230 nan 0.000 0.407 74 Y N 5.762 126.120 120.300 0.096 0.000 2.341 74 Y HA 0.659 5.210 4.550 0.002 0.000 0.337 74 Y C -0.220 175.624 175.900 -0.093 0.000 1.014 74 Y CA -0.770 57.336 58.100 0.011 0.000 1.111 74 Y CB 1.721 40.191 38.460 0.015 0.000 1.194 74 Y HN 0.316 nan 8.280 nan 0.000 0.462 75 I N 2.716 123.247 120.570 -0.065 0.000 2.468 75 I HA 0.287 4.458 4.170 0.002 0.000 0.284 75 I C 0.600 176.478 176.117 -0.397 0.000 1.038 75 I CA -0.805 60.298 61.300 -0.328 0.000 1.083 75 I CB 1.091 38.645 38.000 -0.743 0.000 1.223 75 I HN 0.852 nan 8.210 nan 0.000 0.443 76 G N 6.265 114.887 108.800 -0.297 0.000 2.338 76 G HA2 -0.327 3.635 3.960 0.002 0.000 0.296 76 G HA3 -0.327 3.635 3.960 0.002 0.000 0.296 76 G C 0.959 175.705 174.900 -0.257 0.000 1.040 76 G CA 0.876 45.749 45.100 -0.379 0.000 1.004 76 G HN 0.843 nan 8.290 nan 0.000 0.509 77 R N -2.411 118.094 120.500 0.008 0.000 3.785 77 R HA -0.191 4.150 4.340 0.002 0.000 0.476 77 R C 0.835 177.335 176.300 0.333 0.000 0.905 77 R CA 1.882 58.094 56.100 0.187 0.000 1.412 77 R CB -1.677 28.709 30.300 0.144 0.000 2.077 77 R HN 0.826 nan 8.270 nan 0.000 0.504 78 H N 0.544 119.599 119.070 -0.025 0.000 2.505 78 H HA 0.419 4.976 4.556 0.002 0.000 0.351 78 H C 0.220 175.447 175.328 -0.167 0.000 1.151 78 H CA -0.486 55.511 56.048 -0.085 0.000 1.339 78 H CB 1.325 31.016 29.762 -0.119 0.000 1.483 78 H HN 0.019 nan 8.280 nan 0.000 0.558 79 K N 1.724 122.021 120.400 -0.171 0.000 2.502 79 K HA 0.452 4.773 4.320 0.002 0.000 0.257 79 K C -1.654 174.822 176.600 -0.207 0.000 0.938 79 K CA -0.709 55.327 56.287 -0.418 0.000 0.819 79 K CB 2.102 33.980 32.500 -1.035 0.000 1.333 79 K HN 0.443 nan 8.250 nan 0.000 0.434 80 V N -1.127 118.712 119.914 -0.124 0.000 3.040 80 V HA 0.720 4.841 4.120 0.002 0.000 0.312 80 V C -0.873 175.248 176.094 0.045 0.000 1.115 80 V CA -0.643 61.652 62.300 -0.009 0.000 0.998 80 V CB 1.736 33.602 31.823 0.070 0.000 1.042 80 V HN 0.841 nan 8.190 nan 0.000 0.433 81 T N 1.560 116.141 114.554 0.044 0.000 2.912 81 T HA 0.717 5.068 4.350 0.002 0.000 0.299 81 T C -0.574 174.134 174.700 0.012 0.000 1.052 81 T CA -0.462 61.655 62.100 0.028 0.000 0.996 81 T CB 1.785 70.639 68.868 -0.024 0.000 1.070 81 T HN 0.883 nan 8.240 nan 0.000 0.465 82 S N 1.570 117.234 115.700 -0.060 0.000 2.541 82 S HA 0.559 5.030 4.470 0.002 0.000 0.280 82 S C -0.895 173.631 174.600 -0.124 0.000 1.112 82 S CA -0.930 57.227 58.200 -0.072 0.000 0.925 82 S CB 1.688 64.882 63.200 -0.011 0.000 1.067 82 S HN 0.521 nan 8.310 nan 0.000 0.479 83 K N 1.179 121.532 120.400 -0.078 0.000 2.156 83 K HA 0.800 5.121 4.320 0.002 0.000 0.254 83 K C -1.224 175.348 176.600 -0.046 0.000 0.950 83 K CA -0.708 55.538 56.287 -0.068 0.000 0.849 83 K CB 2.039 34.502 32.500 -0.062 0.000 1.100 83 K HN 0.301 nan 8.250 nan 0.000 0.434 84 V N 3.454 123.357 119.914 -0.019 0.000 3.049 84 V HA 0.398 4.519 4.120 0.002 0.000 0.309 84 V C -1.058 175.038 176.094 0.003 0.000 1.148 84 V CA -0.991 61.306 62.300 -0.005 0.000 0.990 84 V CB 1.912 33.750 31.823 0.026 0.000 1.039 84 V HN 0.634 nan 8.190 nan 0.000 0.430 85 I N 5.568 126.138 120.570 -0.000 0.000 2.587 85 I HA 0.295 4.466 4.170 0.002 0.000 0.284 85 I C 0.308 176.447 176.117 0.037 0.000 1.134 85 I CA 0.624 61.930 61.300 0.011 0.000 1.410 85 I CB 0.123 38.126 38.000 0.005 0.000 1.392 85 I HN 0.790 nan 8.210 nan 0.000 0.545 86 E N 6.051 126.282 120.200 0.052 0.000 2.392 86 E HA 0.488 4.840 4.350 0.002 0.000 0.279 86 E C -1.550 175.113 176.600 0.105 0.000 0.964 86 E CA -1.219 55.233 56.400 0.087 0.000 0.777 86 E CB 1.669 31.446 29.700 0.129 0.000 1.249 86 E HN 0.329 nan 8.360 nan 0.000 0.449 87 K N 1.020 121.491 120.400 0.119 0.000 2.144 87 K HA 0.441 4.762 4.320 0.002 0.000 0.270 87 K C -1.260 175.471 176.600 0.217 0.000 1.005 87 K CA -0.531 55.838 56.287 0.135 0.000 0.932 87 K CB 0.786 33.339 32.500 0.088 0.000 1.021 87 K HN 0.432 nan 8.250 nan 0.000 0.462 88 F N 2.806 122.782 119.950 0.044 0.000 2.557 88 F HA 0.385 4.913 4.527 0.003 0.000 0.316 88 F C -2.363 173.465 175.800 0.046 0.000 1.141 88 F CA -2.148 55.882 58.000 0.049 0.000 0.922 88 F CB 1.147 40.165 39.000 0.030 0.000 1.194 88 F HN 0.366 nan 8.300 nan 0.000 0.443 89 P HA 0.751 nan 4.420 nan 0.000 0.284 89 P C -1.594 175.625 177.300 -0.133 0.000 1.253 89 P CA -0.483 62.176 63.100 -0.735 0.000 0.800 89 P CB 1.545 32.824 31.700 -0.702 0.000 0.961 90 A N 2.734 125.574 122.820 0.033 0.000 2.594 90 A HA 0.670 4.991 4.320 0.002 0.000 0.295 90 A C -2.947 174.625 177.584 -0.020 0.000 1.071 90 A CA -1.450 50.598 52.037 0.018 0.000 0.685 90 A CB 0.667 19.688 19.000 0.034 0.000 1.285 90 A HN 0.344 nan 8.150 nan 0.000 0.405 91 P HA 0.328 nan 4.420 nan 0.000 0.267 91 P C -0.796 176.522 177.300 0.030 0.000 1.200 91 P CA 0.045 62.966 63.100 -0.298 0.000 0.772 91 P CB 0.865 32.337 31.700 -0.380 0.000 0.855 92 V N 3.279 123.272 119.914 0.132 0.000 2.686 92 V HA 0.279 4.401 4.120 0.002 0.000 0.306 92 V C -1.078 175.148 176.094 0.219 0.000 1.065 92 V CA -0.658 61.752 62.300 0.184 0.000 0.894 92 V CB 1.579 33.518 31.823 0.194 0.000 1.004 92 V HN 0.595 nan 8.190 nan 0.000 0.424 93 H N 6.992 126.139 119.070 0.129 0.000 2.552 93 H HA 0.540 5.097 4.556 0.002 0.000 0.311 93 H C -1.063 174.216 175.328 -0.081 0.000 1.071 93 H CA -0.360 55.744 56.048 0.093 0.000 1.307 93 H CB 1.324 31.265 29.762 0.298 0.000 1.416 93 H HN 0.588 nan 8.280 nan 0.000 0.464 94 I N 5.365 125.529 120.570 -0.677 0.000 2.433 94 I HA 0.199 4.370 4.170 0.002 0.000 0.292 94 I C -0.308 175.427 176.117 -0.637 0.000 1.001 94 I CA -0.600 60.321 61.300 -0.632 0.000 1.119 94 I CB 1.535 39.058 38.000 -0.795 0.000 1.289 94 I HN 0.464 nan 8.210 nan 0.000 0.438 95 C N 5.353 124.493 119.300 -0.267 0.000 2.493 95 C HA 0.767 5.228 4.460 0.002 0.000 0.326 95 C C -0.172 174.799 174.990 -0.031 0.000 1.200 95 C CA -0.719 58.221 59.018 -0.131 0.000 1.739 95 C CB 1.859 29.557 27.740 -0.070 0.000 2.300 95 C HN 0.588 nan 8.230 nan 0.000 0.500 96 V N 3.441 123.321 119.914 -0.056 0.000 2.733 96 V HA 0.792 4.913 4.120 0.002 0.000 0.306 96 V C -0.318 175.699 176.094 -0.129 0.000 1.084 96 V CA 0.067 62.255 62.300 -0.187 0.000 0.905 96 V CB 2.272 33.805 31.823 -0.484 0.000 1.010 96 V HN 1.102 nan 8.190 nan 0.000 0.424 97 S N 5.328 120.914 115.700 -0.191 0.000 2.578 97 S HA 0.849 5.321 4.470 0.002 0.000 0.301 97 S C -1.257 173.111 174.600 -0.387 0.000 1.091 97 S CA -0.646 57.373 58.200 -0.302 0.000 1.032 97 S CB 1.858 64.947 63.200 -0.185 0.000 1.064 97 S HN 1.246 nan 8.310 nan 0.000 0.508 98 W N 1.002 121.761 121.300 -0.901 0.000 3.129 98 W HA 0.538 5.199 4.660 0.002 0.000 0.333 98 W C -1.533 174.723 176.519 -0.437 0.000 1.141 98 W CA -0.405 56.557 57.345 -0.638 0.000 1.224 98 W CB 1.489 30.535 29.460 -0.689 0.000 1.393 98 W HN 0.807 nan 8.180 nan 0.000 0.499 99 E N 3.367 122.928 120.200 -1.066 0.000 2.145 99 E HA 0.147 4.499 4.350 0.002 0.000 0.262 99 E C 0.455 176.282 176.600 -1.287 0.000 0.883 99 E CA -0.140 55.718 56.400 -0.903 0.000 0.748 99 E CB 2.272 31.670 29.700 -0.503 0.000 1.140 99 E HN 0.484 nan 8.360 nan 0.000 0.417 100 S N 2.397 117.396 115.700 -1.169 0.000 2.368 100 S HA -0.162 4.309 4.470 0.002 0.000 0.225 100 S C 1.864 176.241 174.600 -0.372 0.000 1.030 100 S CA 2.171 59.862 58.200 -0.848 0.000 0.999 100 S CB 0.055 62.968 63.200 -0.479 0.000 0.844 100 S HN 0.567 nan 8.310 nan 0.000 0.459 101 S N 1.114 116.637 115.700 -0.295 0.000 2.402 101 S HA -0.068 4.404 4.470 0.002 0.000 0.229 101 S C 2.006 176.532 174.600 -0.123 0.000 1.021 101 S CA 1.405 59.520 58.200 -0.140 0.000 0.974 101 S CB -0.678 62.453 63.200 -0.115 0.000 0.800 101 S HN 0.733 nan 8.310 nan 0.000 0.484 102 S N -0.127 115.463 115.700 -0.184 0.000 2.497 102 S HA 0.515 4.986 4.470 0.002 0.000 0.218 102 S C 1.725 176.259 174.600 -0.110 0.000 1.023 102 S CA 0.471 58.596 58.200 -0.125 0.000 0.913 102 S CB -0.281 62.840 63.200 -0.132 0.000 0.800 102 S HN 1.386 nan 8.310 nan 0.000 0.505 103 G N 1.360 110.036 108.800 -0.208 0.000 2.179 103 G HA2 -0.198 3.764 3.960 0.002 0.000 0.260 103 G HA3 -0.198 3.764 3.960 0.002 0.000 0.260 103 G C -0.020 174.835 174.900 -0.076 0.000 0.977 103 G CA 0.148 45.193 45.100 -0.091 0.000 0.641 103 G HN 0.478 nan 8.290 nan 0.000 0.533 104 I N 1.751 122.212 120.570 -0.182 0.000 2.471 104 I HA 0.525 4.696 4.170 0.002 0.000 0.286 104 I C 0.991 177.082 176.117 -0.043 0.000 1.079 104 I CA -0.454 60.801 61.300 -0.074 0.000 1.398 104 I CB 0.697 38.640 38.000 -0.095 0.000 1.403 104 I HN 0.395 nan 8.210 nan 0.000 0.530 105 A N 7.288 130.159 122.820 0.085 0.000 2.260 105 A HA 0.476 4.798 4.320 0.002 0.000 0.308 105 A C 0.097 177.655 177.584 -0.044 0.000 1.254 105 A CA -0.580 51.484 52.037 0.046 0.000 0.874 105 A CB 0.272 19.317 19.000 0.074 0.000 1.153 105 A HN 0.734 nan 8.150 nan 0.000 0.527 106 E N 1.545 121.687 120.200 -0.096 0.000 2.166 106 E HA 0.452 4.803 4.350 0.002 0.000 0.275 106 E C -1.528 175.000 176.600 -0.121 0.000 0.941 106 E CA -0.174 56.196 56.400 -0.050 0.000 0.784 106 E CB 1.485 31.229 29.700 0.074 0.000 1.115 106 E HN 0.583 nan 8.360 nan 0.000 0.399 107 F N 1.821 121.747 119.950 -0.040 0.000 2.421 107 F HA 0.357 4.885 4.527 0.002 0.000 0.337 107 F C -0.498 175.211 175.800 -0.152 0.000 1.105 107 F CA -0.473 57.499 58.000 -0.046 0.000 1.049 107 F CB 0.859 39.802 39.000 -0.095 0.000 1.139 107 F HN 0.381 nan 8.300 nan 0.000 0.479 108 W N 5.402 126.713 121.300 0.019 0.000 2.471 108 W HA 0.588 5.249 4.660 0.002 0.000 0.318 108 W C -1.143 175.299 176.519 -0.129 0.000 1.034 108 W CA -0.647 56.661 57.345 -0.062 0.000 1.224 108 W CB 1.054 30.459 29.460 -0.091 0.000 1.335 108 W HN 0.051 nan 8.180 nan 0.000 0.452 109 I N 5.050 125.621 120.570 0.001 0.000 2.382 109 I HA 0.129 4.300 4.170 0.002 0.000 0.285 109 I C 0.079 176.138 176.117 -0.096 0.000 1.007 109 I CA -0.984 60.253 61.300 -0.104 0.000 1.142 109 I CB 1.033 38.929 38.000 -0.174 0.000 1.289 109 I HN 0.543 nan 8.210 nan 0.000 0.453 110 N N 5.396 124.023 118.700 -0.121 0.000 2.714 110 N HA -0.215 4.527 4.740 0.002 0.000 0.252 110 N C 1.143 176.227 175.510 -0.709 0.000 1.014 110 N CA 1.214 54.048 53.050 -0.361 0.000 0.735 110 N CB -0.892 37.546 38.487 -0.081 0.000 0.924 110 N HN 1.128 nan 8.380 nan 0.000 0.540 111 G N -2.411 106.057 108.800 -0.552 0.000 2.179 111 G HA2 -0.317 3.644 3.960 0.002 0.000 0.260 111 G HA3 -0.317 3.644 3.960 0.002 0.000 0.260 111 G C 0.198 175.179 174.900 0.134 0.000 0.977 111 G CA 0.726 45.656 45.100 -0.284 0.000 0.641 111 G HN 0.524 nan 8.290 nan 0.000 0.533 112 T N 3.862 118.427 114.554 0.018 0.000 2.795 112 T HA 0.582 4.933 4.350 0.002 0.000 0.282 112 T C -2.388 172.122 174.700 -0.316 0.000 0.980 112 T CA -0.864 61.188 62.100 -0.079 0.000 1.012 112 T CB 2.628 71.438 68.868 -0.098 0.000 0.936 112 T HN 0.164 nan 8.240 nan 0.000 0.457 113 P HA 0.278 nan 4.420 nan 0.000 0.281 113 P C -0.232 176.747 177.300 -0.534 0.000 1.252 113 P CA -0.458 61.939 63.100 -1.171 0.000 0.778 113 P CB 0.734 31.526 31.700 -1.513 0.000 0.895 114 L N 2.727 123.730 121.223 -0.367 0.000 2.475 114 L HA 0.231 4.572 4.340 0.002 0.000 0.250 114 L C 0.833 177.611 176.870 -0.154 0.000 1.224 114 L CA -1.100 53.633 54.840 -0.178 0.000 0.821 114 L CB 0.017 42.035 42.059 -0.068 0.000 1.141 114 L HN 0.132 nan 8.230 nan 0.000 0.494 115 V N 1.023 120.885 119.914 -0.086 0.000 2.599 115 V HA -0.037 4.084 4.120 0.002 0.000 0.300 115 V C 0.559 176.638 176.094 -0.024 0.000 1.034 115 V CA -0.113 62.151 62.300 -0.062 0.000 1.115 115 V CB 0.046 31.846 31.823 -0.039 0.000 0.934 115 V HN 0.585 nan 8.190 nan 0.000 0.485 116 K N 4.772 125.150 120.400 -0.036 0.000 2.448 116 K HA 0.192 4.513 4.320 0.002 0.000 0.278 116 K C 0.025 176.637 176.600 0.021 0.000 1.009 116 K CA -0.043 56.240 56.287 -0.008 0.000 0.995 116 K CB 0.391 32.875 32.500 -0.026 0.000 0.917 116 K HN 0.517 nan 8.250 nan 0.000 0.481 117 K N 0.733 121.166 120.400 0.054 0.000 2.313 117 K HA 0.585 4.906 4.320 0.002 0.000 0.235 117 K C -0.114 176.528 176.600 0.071 0.000 1.035 117 K CA -0.989 55.336 56.287 0.062 0.000 0.868 117 K CB 2.003 34.556 32.500 0.089 0.000 1.232 117 K HN 0.749 nan 8.250 nan 0.000 0.459 118 G N 0.747 109.594 108.800 0.078 0.000 2.701 118 G HA2 0.683 4.645 3.960 0.002 0.000 0.300 118 G HA3 0.683 4.645 3.960 0.002 0.000 0.300 118 G C -1.223 173.760 174.900 0.139 0.000 1.410 118 G CA -0.710 44.450 45.100 0.100 0.000 1.014 118 G HN 0.519 nan 8.290 nan 0.000 0.509 119 L N -0.940 120.423 121.223 0.232 0.000 2.653 119 L HA 0.746 5.087 4.340 0.002 0.000 0.257 119 L C 0.248 177.337 176.870 0.365 0.000 0.969 119 L CA -1.392 53.594 54.840 0.243 0.000 0.869 119 L CB 1.863 44.025 42.059 0.173 0.000 1.439 119 L HN 0.623 nan 8.230 nan 0.000 0.414 120 R N 0.601 121.272 120.500 0.284 0.000 3.416 120 R HA -0.202 4.139 4.340 0.002 0.000 0.263 120 R C -0.085 176.473 176.300 0.431 0.000 1.053 120 R CA 1.044 57.309 56.100 0.274 0.000 0.705 120 R CB -1.372 28.977 30.300 0.083 0.000 1.124 120 R HN 0.931 nan 8.270 nan 0.000 0.444 121 Q N 0.486 120.455 119.800 0.280 0.000 2.275 121 Q HA 0.133 4.474 4.340 0.002 0.000 0.293 121 Q C 1.212 177.347 176.000 0.225 0.000 1.129 121 Q CA 1.469 57.383 55.803 0.186 0.000 0.971 121 Q CB 0.163 28.965 28.738 0.107 0.000 1.098 121 Q HN 0.538 nan 8.270 nan 0.000 0.386 122 G N 3.108 112.056 108.800 0.246 0.000 2.184 122 G HA2 -0.313 3.648 3.960 0.002 0.000 0.206 122 G HA3 -0.313 3.648 3.960 0.002 0.000 0.206 122 G C -0.551 174.632 174.900 0.472 0.000 0.995 122 G CA -0.035 45.237 45.100 0.286 0.000 0.651 122 G HN 0.673 nan 8.290 nan 0.000 0.511 123 Y N 0.386 120.944 120.300 0.429 0.000 2.316 123 Y HA 0.680 5.232 4.550 0.002 0.000 0.324 123 Y C -0.539 175.858 175.900 0.828 0.000 1.267 123 Y CA -0.926 57.479 58.100 0.508 0.000 1.311 123 Y CB 0.611 39.296 38.460 0.375 0.000 1.267 123 Y HN -0.013 nan 8.280 nan 0.000 0.516 124 F N 3.885 123.660 119.950 -0.292 0.000 2.499 124 F HA 0.307 4.835 4.527 0.002 0.000 0.333 124 F C -0.606 175.036 175.800 -0.263 0.000 1.138 124 F CA -1.555 56.395 58.000 -0.083 0.000 0.945 124 F CB 1.184 40.127 39.000 -0.094 0.000 1.181 124 F HN 0.335 nan 8.300 nan 0.000 0.435 125 V N 1.992 122.054 119.914 0.246 0.000 2.415 125 V HA 0.325 4.447 4.120 0.002 0.000 0.267 125 V C 0.570 176.782 176.094 0.196 0.000 1.042 125 V CA -0.445 61.979 62.300 0.207 0.000 1.000 125 V CB 0.417 32.293 31.823 0.088 0.000 1.015 125 V HN 0.625 nan 8.190 nan 0.000 0.478 126 E N 3.716 124.022 120.200 0.176 0.000 2.459 126 E HA 0.322 4.673 4.350 0.002 0.000 0.264 126 E C 0.557 177.299 176.600 0.237 0.000 1.055 126 E CA 0.871 57.369 56.400 0.163 0.000 0.957 126 E CB 1.424 31.190 29.700 0.111 0.000 0.952 126 E HN 1.085 nan 8.360 nan 0.000 0.448 127 A N 2.476 125.397 122.820 0.168 0.000 2.257 127 A HA 0.267 4.589 4.320 0.002 0.000 0.290 127 A C -0.222 177.415 177.584 0.088 0.000 1.201 127 A CA -0.183 51.947 52.037 0.156 0.000 0.863 127 A CB 0.349 19.423 19.000 0.122 0.000 1.256 127 A HN 0.745 nan 8.150 nan 0.000 0.506 128 Q N -1.434 118.407 119.800 0.068 0.000 2.459 128 Q HA -0.116 4.226 4.340 0.002 0.000 0.322 128 Q C -2.338 173.693 176.000 0.050 0.000 1.427 128 Q CA 0.445 56.279 55.803 0.052 0.000 0.861 128 Q CB -1.805 26.963 28.738 0.050 0.000 1.137 128 Q HN 0.663 nan 8.270 nan 0.000 0.394 129 P HA 0.253 nan 4.420 nan 0.000 0.278 129 P C -0.502 176.665 177.300 -0.221 0.000 1.258 129 P CA -0.367 62.535 63.100 -0.330 0.000 0.811 129 P CB 0.938 31.941 31.700 -1.161 0.000 1.063 130 K N 1.493 121.730 120.400 -0.271 0.000 2.316 130 K HA 0.489 4.811 4.320 0.002 0.000 0.267 130 K C -0.556 175.850 176.600 -0.323 0.000 1.025 130 K CA -0.294 55.780 56.287 -0.355 0.000 0.896 130 K CB -0.187 31.968 32.500 -0.575 0.000 1.124 130 K HN 0.370 nan 8.250 nan 0.000 0.451 131 I N 4.638 125.041 120.570 -0.277 0.000 2.362 131 I HA 0.377 4.549 4.170 0.002 0.000 0.289 131 I C -0.486 175.488 176.117 -0.239 0.000 0.994 131 I CA -1.214 59.898 61.300 -0.314 0.000 1.158 131 I CB 1.496 39.328 38.000 -0.280 0.000 1.315 131 I HN 0.247 nan 8.210 nan 0.000 0.451 132 V N 4.746 124.491 119.914 -0.281 0.000 2.823 132 V HA 0.654 4.776 4.120 0.002 0.000 0.312 132 V C -1.191 174.744 176.094 -0.266 0.000 1.072 132 V CA -0.826 61.368 62.300 -0.176 0.000 0.937 132 V CB 2.175 33.937 31.823 -0.101 0.000 1.013 132 V HN 0.468 nan 8.190 nan 0.000 0.430 133 L N 3.908 125.027 121.223 -0.172 0.000 2.329 133 L HA 0.956 5.298 4.340 0.002 0.000 0.279 133 L C 1.003 177.669 176.870 -0.341 0.000 1.014 133 L CA 1.347 56.059 54.840 -0.214 0.000 0.814 133 L CB 1.204 43.267 42.059 0.006 0.000 1.257 133 L HN 1.289 nan 8.230 nan 0.000 0.424 134 G N 1.818 110.241 108.800 -0.628 0.000 2.254 134 G HA2 -0.153 3.809 3.960 0.002 0.000 0.225 134 G HA3 -0.153 3.809 3.960 0.002 0.000 0.225 134 G C 0.242 174.906 174.900 -0.393 0.000 1.003 134 G CA -0.222 44.400 45.100 -0.797 0.000 0.622 134 G HN 0.477 nan 8.290 nan 0.000 0.507 135 Q N -0.222 119.330 119.800 -0.414 0.000 2.495 135 Q HA 0.564 4.906 4.340 0.002 0.000 0.287 135 Q C -1.318 174.522 176.000 -0.266 0.000 1.078 135 Q CA -0.770 54.751 55.803 -0.470 0.000 0.793 135 Q CB 1.908 29.884 28.738 -1.270 0.000 1.459 135 Q HN 0.276 nan 8.270 nan 0.000 0.422 136 E N 1.796 121.950 120.200 -0.076 0.000 2.113 136 E HA 0.201 4.552 4.350 0.002 0.000 0.273 136 E C -0.930 175.772 176.600 0.171 0.000 0.924 136 E CA -0.306 56.124 56.400 0.051 0.000 0.764 136 E CB 1.056 30.821 29.700 0.108 0.000 1.104 136 E HN 0.424 nan 8.360 nan 0.000 0.406 137 Q N 2.269 122.162 119.800 0.155 0.000 2.373 137 Q HA 0.084 4.426 4.340 0.002 0.000 0.255 137 Q C -0.193 175.835 176.000 0.048 0.000 0.980 137 Q CA 0.080 55.986 55.803 0.172 0.000 0.882 137 Q CB 0.849 29.636 28.738 0.082 0.000 1.249 137 Q HN 0.370 nan 8.270 nan 0.000 0.438 138 D N -0.381 120.013 120.400 -0.010 0.000 2.469 138 D HA 0.074 4.716 4.640 0.002 0.000 0.213 138 D C -0.135 176.147 176.300 -0.031 0.000 1.135 138 D CA 0.337 54.321 54.000 -0.027 0.000 0.834 138 D CB 0.720 41.502 40.800 -0.030 0.000 1.009 138 D HN 0.459 nan 8.370 nan 0.000 0.507 139 S N -0.999 114.671 115.700 -0.051 0.000 2.740 139 S HA 0.330 4.801 4.470 0.002 0.000 0.300 139 S C -0.642 173.973 174.600 0.025 0.000 1.147 139 S CA -0.774 57.413 58.200 -0.023 0.000 0.871 139 S CB 1.238 64.394 63.200 -0.074 0.000 1.173 139 S HN -0.019 nan 8.310 nan 0.000 0.510 140 Y N 1.425 121.677 120.300 -0.078 0.000 2.530 140 Y HA 0.470 5.021 4.550 0.002 0.000 0.340 140 Y C 1.270 177.119 175.900 -0.085 0.000 1.247 140 Y CA 0.346 58.404 58.100 -0.071 0.000 1.727 140 Y CB -0.707 37.719 38.460 -0.055 0.000 1.613 140 Y HN 1.242 nan 8.280 nan 0.000 0.464 141 G N 1.755 110.367 108.800 -0.313 0.000 2.192 141 G HA2 -0.071 3.890 3.960 0.002 0.000 0.193 141 G HA3 -0.071 3.890 3.960 0.002 0.000 0.193 141 G C 0.320 175.029 174.900 -0.318 0.000 0.999 141 G CA -0.227 44.680 45.100 -0.321 0.000 0.659 141 G HN 1.213 nan 8.290 nan 0.000 0.503 142 G N -1.143 107.404 108.800 -0.421 0.000 2.793 142 G HA2 0.623 4.585 3.960 0.002 0.000 0.248 142 G HA3 0.623 4.585 3.960 0.002 0.000 0.248 142 G C -0.021 174.431 174.900 -0.746 0.000 1.198 142 G CA 0.547 45.083 45.100 -0.939 0.000 0.865 142 G HN 1.039 nan 8.290 nan 0.000 0.534 143 K N -0.307 119.699 120.400 -0.656 0.000 3.393 143 K HA -0.142 4.179 4.320 0.002 0.000 0.272 143 K C -0.540 175.954 176.600 -0.176 0.000 1.004 143 K CA -0.073 56.020 56.287 -0.323 0.000 0.764 143 K CB -1.286 31.114 32.500 -0.167 0.000 1.373 143 K HN 0.220 nan 8.250 nan 0.000 0.458 144 F N 0.569 120.473 119.950 -0.076 0.000 2.399 144 F HA 0.330 4.858 4.527 0.002 0.000 0.313 144 F C 1.068 176.851 175.800 -0.028 0.000 1.202 144 F CA -0.937 57.023 58.000 -0.067 0.000 1.192 144 F CB 0.503 39.451 39.000 -0.086 0.000 1.256 144 F HN 0.132 nan 8.300 nan 0.000 0.558 145 D N 0.157 120.685 120.400 0.213 0.000 2.736 145 D HA 0.177 4.818 4.640 0.002 0.000 0.243 145 D C 0.747 177.108 176.300 0.102 0.000 1.304 145 D CA -0.541 53.533 54.000 0.122 0.000 0.934 145 D CB 1.124 41.981 40.800 0.096 0.000 1.382 145 D HN 0.541 nan 8.370 nan 0.000 0.571 146 R N 2.172 122.723 120.500 0.085 0.000 2.139 146 R HA -0.153 4.188 4.340 0.002 0.000 0.243 146 R C 1.346 177.682 176.300 0.060 0.000 1.145 146 R CA 2.079 58.219 56.100 0.066 0.000 0.976 146 R CB 0.017 30.351 30.300 0.057 0.000 0.866 146 R HN 0.396 nan 8.270 nan 0.000 0.449 147 S N -0.926 114.816 115.700 0.070 0.000 2.603 147 S HA -0.011 4.460 4.470 0.002 0.000 0.220 147 S C 1.081 175.747 174.600 0.110 0.000 0.967 147 S CA 0.217 58.462 58.200 0.075 0.000 0.920 147 S CB 0.373 63.615 63.200 0.070 0.000 0.773 147 S HN 0.499 nan 8.310 nan 0.000 0.529 148 Q N 1.649 121.526 119.800 0.128 0.000 2.171 148 Q HA 0.244 4.585 4.340 0.002 0.000 0.218 148 Q C 0.037 176.126 176.000 0.148 0.000 0.822 148 Q CA -0.149 55.767 55.803 0.188 0.000 0.987 148 Q CB 1.041 29.941 28.738 0.270 0.000 1.144 148 Q HN 0.660 nan 8.270 nan 0.000 0.494 149 S N 0.169 115.915 115.700 0.077 0.000 2.572 149 S HA 0.192 4.664 4.470 0.002 0.000 0.279 149 S C -0.366 174.238 174.600 0.007 0.000 1.341 149 S CA -0.617 57.590 58.200 0.012 0.000 1.043 149 S CB 0.515 63.703 63.200 -0.019 0.000 0.887 149 S HN 0.255 nan 8.310 nan 0.000 0.516 150 F N 3.314 123.127 119.950 -0.228 0.000 2.411 150 F HA 0.567 5.095 4.527 0.002 0.000 0.355 150 F C -0.742 174.867 175.800 -0.319 0.000 1.117 150 F CA -0.785 57.005 58.000 -0.350 0.000 1.139 150 F CB 0.785 39.529 39.000 -0.426 0.000 1.120 150 F HN 0.462 nan 8.300 nan 0.000 0.493 151 V N 6.592 125.940 119.914 -0.944 0.000 2.409 151 V HA 0.918 5.039 4.120 0.002 0.000 0.291 151 V C 0.230 175.697 176.094 -1.044 0.000 1.020 151 V CA 0.095 61.979 62.300 -0.693 0.000 0.848 151 V CB 0.459 32.045 31.823 -0.394 0.000 0.990 151 V HN 1.189 nan 8.190 nan 0.000 0.430 152 G N 4.695 113.129 108.800 -0.609 0.000 2.302 152 G HA2 0.159 4.120 3.960 0.002 0.000 0.264 152 G HA3 0.159 4.120 3.960 0.002 0.000 0.264 152 G C -1.420 173.617 174.900 0.228 0.000 1.335 152 G CA -0.757 44.090 45.100 -0.422 0.000 0.982 152 G HN 0.574 nan 8.290 nan 0.000 0.473 153 E N -0.398 120.056 120.200 0.424 0.000 2.234 153 E HA 0.649 5.000 4.350 0.002 0.000 0.266 153 E C -0.739 176.277 176.600 0.694 0.000 0.877 153 E CA -0.640 56.118 56.400 0.596 0.000 0.758 153 E CB 2.523 32.563 29.700 0.567 0.000 1.170 153 E HN 0.459 nan 8.360 nan 0.000 0.415 154 I N 1.637 122.583 120.570 0.628 0.000 2.569 154 I HA 0.695 4.866 4.170 0.002 0.000 0.296 154 I C 0.307 176.529 176.117 0.176 0.000 1.028 154 I CA -0.650 60.885 61.300 0.391 0.000 1.082 154 I CB 2.103 40.248 38.000 0.240 0.000 1.264 154 I HN 0.661 nan 8.210 nan 0.000 0.429 155 G N 2.096 110.820 108.800 -0.127 0.000 2.619 155 G HA2 0.362 4.323 3.960 0.002 0.000 0.305 155 G HA3 0.362 4.323 3.960 0.002 0.000 0.305 155 G C -1.315 172.939 174.900 -1.076 0.000 1.330 155 G CA -0.532 44.021 45.100 -0.911 0.000 0.789 155 G HN 0.503 nan 8.290 nan 0.000 0.487 156 D N -0.522 118.887 120.400 -1.652 0.000 2.704 156 D HA -0.134 4.507 4.640 0.002 0.000 0.232 156 D C 0.058 176.099 176.300 -0.431 0.000 1.183 156 D CA 0.565 54.096 54.000 -0.782 0.000 0.647 156 D CB -0.432 40.297 40.800 -0.117 0.000 1.013 156 D HN 0.282 nan 8.370 nan 0.000 0.415 157 L N 1.257 122.000 121.223 -0.800 0.000 2.257 157 L HA 0.413 4.754 4.340 0.002 0.000 0.290 157 L C -0.834 175.808 176.870 -0.379 0.000 1.044 157 L CA -0.361 54.323 54.840 -0.260 0.000 0.810 157 L CB 0.110 42.091 42.059 -0.130 0.000 1.193 157 L HN 0.060 nan 8.230 nan 0.000 0.425 158 Y N 5.000 125.305 120.300 0.008 0.000 2.492 158 Y HA 0.568 5.119 4.550 0.002 0.000 0.346 158 Y C -0.056 175.579 175.900 -0.442 0.000 0.997 158 Y CA -0.648 57.250 58.100 -0.338 0.000 1.025 158 Y CB 2.254 40.320 38.460 -0.658 0.000 1.263 158 Y HN 0.556 nan 8.280 nan 0.000 0.454 159 M N 3.641 123.009 119.600 -0.387 0.000 2.267 159 M HA 0.430 4.911 4.480 0.002 0.000 0.289 159 M C -2.079 174.110 176.300 -0.185 0.000 1.043 159 M CA -0.324 54.907 55.300 -0.115 0.000 0.928 159 M CB 1.823 34.445 32.600 0.035 0.000 1.613 159 M HN 0.686 nan 8.290 nan 0.000 0.450 160 W N 2.838 124.241 121.300 0.171 0.000 2.639 160 W HA 0.289 4.951 4.660 0.002 0.000 0.347 160 W C 0.176 176.790 176.519 0.158 0.000 1.067 160 W CA -0.359 57.069 57.345 0.138 0.000 1.218 160 W CB 1.440 30.955 29.460 0.091 0.000 1.393 160 W HN 0.651 nan 8.180 nan 0.000 0.557 161 D N 0.060 120.658 120.400 0.330 0.000 2.460 161 D HA 0.031 4.672 4.640 0.002 0.000 0.229 161 D C 0.131 176.549 176.300 0.197 0.000 1.170 161 D CA 0.060 54.210 54.000 0.249 0.000 0.827 161 D CB -0.080 40.827 40.800 0.178 0.000 0.973 161 D HN 0.147 nan 8.370 nan 0.000 0.496 162 S N -1.745 114.079 115.700 0.207 0.000 2.685 162 S HA 0.572 5.043 4.470 0.002 0.000 0.282 162 S C -0.590 174.024 174.600 0.023 0.000 1.159 162 S CA -0.930 57.319 58.200 0.081 0.000 0.833 162 S CB 1.668 64.895 63.200 0.046 0.000 1.151 162 S HN -0.082 nan 8.310 nan 0.000 0.485 163 V N 2.087 121.963 119.914 -0.065 0.000 2.408 163 V HA 0.321 4.442 4.120 0.002 0.000 0.267 163 V C -0.398 175.595 176.094 -0.168 0.000 1.047 163 V CA -0.522 61.703 62.300 -0.125 0.000 0.937 163 V CB 0.404 32.140 31.823 -0.145 0.000 0.999 163 V HN 0.705 nan 8.190 nan 0.000 0.472 164 L N 9.745 130.818 121.223 -0.250 0.000 2.380 164 L HA 0.396 4.737 4.340 0.002 0.000 0.273 164 L C -1.652 175.040 176.870 -0.296 0.000 1.138 164 L CA -1.080 53.546 54.840 -0.356 0.000 0.832 164 L CB 0.618 42.338 42.059 -0.564 0.000 1.124 164 L HN 0.465 nan 8.230 nan 0.000 0.454 165 P HA 0.236 nan 4.420 nan 0.000 0.274 165 P C -2.331 174.783 177.300 -0.311 0.000 1.246 165 P CA -1.555 61.420 63.100 -0.207 0.000 0.795 165 P CB 0.161 31.769 31.700 -0.153 0.000 1.006 166 P HA -0.236 nan 4.420 nan 0.000 0.217 166 P C 1.450 178.487 177.300 -0.437 0.000 1.158 166 P CA 1.856 64.668 63.100 -0.480 0.000 0.887 166 P CB -0.196 31.435 31.700 -0.115 0.000 0.792 167 E N -0.889 119.157 120.200 -0.256 0.000 2.153 167 E HA -0.177 4.175 4.350 0.002 0.000 0.194 167 E C 1.313 177.770 176.600 -0.239 0.000 0.988 167 E CA 1.160 57.441 56.400 -0.198 0.000 0.811 167 E CB -1.322 28.298 29.700 -0.134 0.000 0.746 167 E HN 0.337 nan 8.360 nan 0.000 0.466 168 N N 0.588 119.105 118.700 -0.304 0.000 2.416 168 N HA 0.036 4.777 4.740 0.002 0.000 0.177 168 N C 1.779 177.040 175.510 -0.415 0.000 1.036 168 N CA 0.330 53.173 53.050 -0.344 0.000 0.901 168 N CB 0.081 38.325 38.487 -0.406 0.000 0.976 168 N HN 0.175 nan 8.380 nan 0.000 0.444 169 I N 0.783 121.051 120.570 -0.504 0.000 2.286 169 I HA -0.112 4.059 4.170 0.002 0.000 0.245 169 I C 2.013 177.954 176.117 -0.294 0.000 1.104 169 I CA 0.755 61.737 61.300 -0.529 0.000 1.397 169 I CB -0.740 36.636 38.000 -1.039 0.000 1.072 169 I HN 0.096 nan 8.210 nan 0.000 0.417 170 L N 0.139 121.205 121.223 -0.261 0.000 2.109 170 L HA -0.137 4.205 4.340 0.002 0.000 0.207 170 L C 2.686 179.536 176.870 -0.034 0.000 1.086 170 L CA 0.924 55.727 54.840 -0.061 0.000 0.760 170 L CB -0.600 41.428 42.059 -0.053 0.000 0.910 170 L HN 0.170 nan 8.230 nan 0.000 0.437 171 S N 0.517 116.153 115.700 -0.107 0.000 2.359 171 S HA -0.234 4.237 4.470 0.002 0.000 0.224 171 S C 2.240 176.778 174.600 -0.104 0.000 1.035 171 S CA 1.429 59.565 58.200 -0.107 0.000 1.018 171 S CB -0.399 62.726 63.200 -0.124 0.000 0.876 171 S HN 0.509 nan 8.310 nan 0.000 0.448 172 A N 0.836 123.601 122.820 -0.091 0.000 1.883 172 A HA -0.150 4.171 4.320 0.002 0.000 0.217 172 A C 1.987 179.496 177.584 -0.126 0.000 1.186 172 A CA 1.808 53.833 52.037 -0.020 0.000 0.624 172 A CB -1.080 17.992 19.000 0.120 0.000 0.822 172 A HN 0.555 nan 8.150 nan 0.000 0.444 173 Y N 0.991 121.089 120.300 -0.337 0.000 2.128 173 Y HA -0.231 4.321 4.550 0.002 0.000 0.284 173 Y C 2.005 177.679 175.900 -0.376 0.000 1.154 173 Y CA 2.286 60.012 58.100 -0.623 0.000 1.149 173 Y CB -0.501 37.797 38.460 -0.270 0.000 0.976 173 Y HN 0.493 nan 8.280 nan 0.000 0.505 174 Q N -0.614 118.959 119.800 -0.379 0.000 2.247 174 Q HA 0.269 4.610 4.340 0.002 0.000 0.205 174 Q C 1.143 176.987 176.000 -0.261 0.000 0.896 174 Q CA 0.465 56.024 55.803 -0.406 0.000 0.950 174 Q CB 0.319 28.921 28.738 -0.227 0.000 1.054 174 Q HN 0.679 nan 8.270 nan 0.000 0.482 175 G N 1.044 109.714 108.800 -0.218 0.000 2.184 175 G HA2 -0.230 3.731 3.960 0.002 0.000 0.206 175 G HA3 -0.230 3.731 3.960 0.002 0.000 0.206 175 G C 0.424 175.273 174.900 -0.085 0.000 0.995 175 G CA 0.169 45.186 45.100 -0.140 0.000 0.651 175 G HN 0.378 nan 8.290 nan 0.000 0.511 176 T N -0.219 114.278 114.554 -0.096 0.000 3.410 176 T HA 0.660 5.012 4.350 0.002 0.000 0.328 176 T C -2.390 172.255 174.700 -0.091 0.000 1.567 176 T CA -1.097 60.957 62.100 -0.076 0.000 1.626 176 T CB 2.723 71.552 68.868 -0.065 0.000 0.939 176 T HN 0.256 nan 8.240 nan 0.000 0.656 177 P HA 0.460 nan 4.420 nan 0.000 0.279 177 P C -0.186 177.074 177.300 -0.067 0.000 1.252 177 P CA -0.820 62.200 63.100 -0.133 0.000 0.811 177 P CB 1.070 32.584 31.700 -0.310 0.000 1.035 178 L N 3.483 124.743 121.223 0.061 0.000 2.453 178 L HA 0.223 4.564 4.340 0.002 0.000 0.272 178 L C -1.799 175.257 176.870 0.310 0.000 1.182 178 L CA -1.295 53.646 54.840 0.167 0.000 0.858 178 L CB -0.580 41.565 42.059 0.144 0.000 1.120 178 L HN 0.318 nan 8.230 nan 0.000 0.474 179 P HA 0.110 nan 4.420 nan 0.000 0.267 179 P C -1.098 176.289 177.300 0.145 0.000 1.209 179 P CA -0.249 62.930 63.100 0.131 0.000 0.763 179 P CB 0.672 32.428 31.700 0.094 0.000 0.816 180 A N 3.914 126.677 122.820 -0.096 0.000 2.293 180 A HA 0.356 4.677 4.320 0.002 0.000 0.302 180 A C 1.152 178.642 177.584 -0.157 0.000 1.119 180 A CA -0.556 51.189 52.037 -0.487 0.000 0.823 180 A CB 0.266 18.689 19.000 -0.963 0.000 1.097 180 A HN 0.603 nan 8.150 nan 0.000 0.491 181 N N 1.013 119.657 118.700 -0.094 0.000 2.414 181 N HA 0.037 4.778 4.740 0.002 0.000 0.177 181 N C 0.981 176.495 175.510 0.007 0.000 1.062 181 N CA 0.797 53.847 53.050 0.000 0.000 0.890 181 N CB -0.263 38.261 38.487 0.063 0.000 1.070 181 N HN 0.571 nan 8.380 nan 0.000 0.454 182 I N -0.548 120.023 120.570 0.000 0.000 2.385 182 I HA 0.080 4.251 4.170 0.002 0.000 0.244 182 I C -0.246 175.892 176.117 0.036 0.000 1.089 182 I CA 0.577 61.907 61.300 0.050 0.000 1.410 182 I CB 0.159 38.219 38.000 0.102 0.000 1.117 182 I HN -0.000 nan 8.210 nan 0.000 0.429 183 L N 0.893 122.107 121.223 -0.015 0.000 2.438 183 L HA 0.453 4.795 4.340 0.002 0.000 0.270 183 L C -1.014 175.809 176.870 -0.078 0.000 0.972 183 L CA -0.211 54.630 54.840 0.002 0.000 0.831 183 L CB 1.561 43.670 42.059 0.082 0.000 1.273 183 L HN -0.018 nan 8.230 nan 0.000 0.405 184 D N 2.224 122.587 120.400 -0.061 0.000 2.788 184 D HA 0.066 4.707 4.640 0.002 0.000 0.247 184 D C 0.263 176.484 176.300 -0.131 0.000 1.236 184 D CA -0.388 53.578 54.000 -0.056 0.000 0.898 184 D CB 1.482 42.301 40.800 0.031 0.000 1.401 184 D HN 0.640 nan 8.370 nan 0.000 0.549 185 W N 3.267 124.153 121.300 -0.691 0.000 2.421 185 W HA -0.124 4.537 4.660 0.002 0.000 0.270 185 W C 0.860 177.260 176.519 -0.198 0.000 1.233 185 W CA 0.782 57.830 57.345 -0.496 0.000 1.226 185 W CB 0.558 29.585 29.460 -0.721 0.000 1.121 185 W HN 0.579 nan 8.180 nan 0.000 0.579 186 Q N -0.796 119.015 119.800 0.018 0.000 2.319 186 Q HA 0.179 4.521 4.340 0.002 0.000 0.202 186 Q C 0.427 176.399 176.000 -0.046 0.000 0.896 186 Q CA 0.193 56.007 55.803 0.019 0.000 0.942 186 Q CB 0.809 29.633 28.738 0.142 0.000 1.083 186 Q HN 0.056 nan 8.270 nan 0.000 0.510 187 A N 1.149 123.897 122.820 -0.120 0.000 3.370 187 A HA 0.401 4.723 4.320 0.002 0.000 0.295 187 A C -1.235 176.223 177.584 -0.210 0.000 1.030 187 A CA -0.434 51.423 52.037 -0.299 0.000 0.883 187 A CB 0.216 18.864 19.000 -0.587 0.000 1.191 187 A HN 0.193 nan 8.150 nan 0.000 0.507 188 L N 0.996 122.177 121.223 -0.070 0.000 2.322 188 L HA 0.547 4.889 4.340 0.002 0.000 0.279 188 L C -0.753 176.178 176.870 0.103 0.000 1.036 188 L CA -0.188 54.654 54.840 0.004 0.000 0.807 188 L CB 1.281 43.296 42.059 -0.073 0.000 1.226 188 L HN 0.476 nan 8.230 nan 0.000 0.433 189 N N 4.553 123.313 118.700 0.101 0.000 2.446 189 N HA 0.396 5.138 4.740 0.002 0.000 0.265 189 N C -1.680 173.885 175.510 0.093 0.000 0.975 189 N CA -0.216 52.856 53.050 0.037 0.000 0.928 189 N CB 1.638 40.140 38.487 0.026 0.000 1.160 189 N HN 0.541 nan 8.380 nan 0.000 0.495 190 Y N -1.047 119.260 120.300 0.011 0.000 2.562 190 Y HA 0.551 5.102 4.550 0.002 0.000 0.345 190 Y C -1.030 174.850 175.900 -0.035 0.000 1.045 190 Y CA -1.212 56.891 58.100 0.004 0.000 1.028 190 Y CB 1.159 39.658 38.460 0.065 0.000 1.297 190 Y HN 0.209 nan 8.280 nan 0.000 0.463 191 E N 3.603 123.856 120.200 0.087 0.000 2.158 191 E HA 0.479 4.831 4.350 0.002 0.000 0.271 191 E C -1.089 175.523 176.600 0.020 0.000 0.911 191 E CA -0.740 55.670 56.400 0.018 0.000 0.767 191 E CB 2.492 32.169 29.700 -0.038 0.000 1.120 191 E HN 0.605 nan 8.360 nan 0.000 0.405 192 I N 3.485 124.076 120.570 0.034 0.000 2.416 192 I HA 0.154 4.325 4.170 0.002 0.000 0.288 192 I C 0.168 176.194 176.117 -0.152 0.000 1.051 192 I CA -0.238 60.994 61.300 -0.114 0.000 1.375 192 I CB 0.304 38.261 38.000 -0.072 0.000 1.407 192 I HN 0.252 nan 8.210 nan 0.000 0.516 193 R N 5.167 125.500 120.500 -0.279 0.000 2.409 193 R HA 0.622 4.963 4.340 0.002 0.000 0.313 193 R C 0.136 176.345 176.300 -0.150 0.000 0.953 193 R CA -0.331 55.616 56.100 -0.254 0.000 0.849 193 R CB 1.460 31.464 30.300 -0.492 0.000 1.171 193 R HN 0.934 nan 8.270 nan 0.000 0.458 194 G N 2.115 110.898 108.800 -0.029 0.000 2.568 194 G HA2 -0.329 3.632 3.960 0.002 0.000 0.222 194 G HA3 -0.329 3.632 3.960 0.002 0.000 0.222 194 G C -1.249 173.714 174.900 0.105 0.000 1.321 194 G CA -0.539 44.595 45.100 0.057 0.000 0.893 194 G HN 0.493 nan 8.290 nan 0.000 0.569 195 Y N 1.428 121.720 120.300 -0.013 0.000 2.616 195 Y HA 0.515 5.066 4.550 0.002 0.000 0.350 195 Y C 0.657 176.524 175.900 -0.055 0.000 1.119 195 Y CA -0.573 57.514 58.100 -0.022 0.000 1.467 195 Y CB 0.064 38.526 38.460 0.003 0.000 1.287 195 Y HN 1.340 nan 8.280 nan 0.000 0.504 196 V N 6.645 126.482 119.914 -0.128 0.000 2.808 196 V HA 0.631 4.752 4.120 0.002 0.000 0.308 196 V C -1.616 174.336 176.094 -0.237 0.000 1.099 196 V CA -0.824 61.254 62.300 -0.370 0.000 0.920 196 V CB 1.964 33.446 31.823 -0.568 0.000 1.014 196 V HN 0.337 nan 8.190 nan 0.000 0.425 197 I N 6.111 126.534 120.570 -0.245 0.000 2.530 197 I HA 0.534 4.705 4.170 0.002 0.000 0.297 197 I C -0.102 176.006 176.117 -0.016 0.000 1.011 197 I CA -0.753 60.492 61.300 -0.092 0.000 1.107 197 I CB 1.983 39.925 38.000 -0.096 0.000 1.285 197 I HN 0.620 nan 8.210 nan 0.000 0.436 198 I N 5.737 126.329 120.570 0.036 0.000 2.336 198 I HA 0.323 4.494 4.170 0.002 0.000 0.292 198 I C 0.087 176.215 176.117 0.019 0.000 0.991 198 I CA -0.448 60.875 61.300 0.038 0.000 1.227 198 I CB 0.841 38.854 38.000 0.022 0.000 1.366 198 I HN 0.332 nan 8.210 nan 0.000 0.466 199 K N 6.277 126.691 120.400 0.023 0.000 2.512 199 K HA 0.549 4.870 4.320 0.002 0.000 0.263 199 K C -2.712 173.897 176.600 0.015 0.000 0.966 199 K CA -2.112 54.193 56.287 0.030 0.000 0.851 199 K CB 1.928 34.464 32.500 0.061 0.000 1.395 199 K HN 0.080 nan 8.250 nan 0.000 0.440 200 P HA 0.074 nan 4.420 nan 0.000 0.269 200 P C -0.359 176.899 177.300 -0.070 0.000 1.209 200 P CA -0.555 62.527 63.100 -0.030 0.000 0.776 200 P CB 0.374 32.061 31.700 -0.021 0.000 0.876 201 L N 4.912 126.035 121.223 -0.167 0.000 2.385 201 L HA 0.105 4.447 4.340 0.002 0.000 0.285 201 L C 0.685 177.297 176.870 -0.431 0.000 1.125 201 L CA 0.232 54.814 54.840 -0.429 0.000 0.890 201 L CB -0.418 41.345 42.059 -0.494 0.000 1.251 201 L HN 0.221 nan 8.230 nan 0.000 0.445 202 V N 2.337 122.054 119.914 -0.328 0.000 3.621 202 V HA 0.141 4.262 4.120 0.002 0.000 0.285 202 V C 0.785 176.882 176.094 0.005 0.000 1.346 202 V CA 0.119 62.364 62.300 -0.091 0.000 1.104 202 V CB -0.618 31.242 31.823 0.063 0.000 0.913 202 V HN 0.885 nan 8.190 nan 0.000 0.432 203 W N -0.739 120.579 121.300 0.030 0.000 2.991 203 W HA 0.716 5.377 4.660 0.001 0.000 0.391 203 W C -0.333 176.146 176.519 -0.068 0.000 1.054 203 W CA -0.481 56.849 57.345 -0.024 0.000 1.856 203 W CB -0.416 29.011 29.460 -0.054 0.000 1.132 203 W HN 0.083 nan 8.180 nan 0.000 0.601 204 V N 0.000 119.849 119.914 -0.108 0.000 2.409 204 V HA 0.000 4.121 4.120 0.002 0.000 0.244 204 V CA 0.000 62.259 62.300 -0.069 0.000 1.235 204 V CB 0.000 31.711 31.823 -0.187 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556