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 2dyu_1_A DATA FIRST_RESID 13 DATA SEQUENCE GFLVAAIQFP VPIVNSRKDI DHNIESIIRT LHATKAGYPG VELIIFPEYS DATA SEQUENCE TQGLNTAKWL SEEFLLDVPG KETELYAKAC KEAKVYGVFS IMERNPDSNK DATA SEQUENCE NPYNTAIIID PQGEIILKYR KLFPWNPIEP WYPGDLGMPV CEGPGGSKLA DATA SEQUENCE VCICHDGMIP ELAREAAYKG CNVYIRISGY STQVNDQWIL TNRSNAWHNL DATA SEQUENCE MYTVSVNLAG YDNVFYYFGE GQICNFDGTT LVQGHRNPWE IVTGEIYPKM DATA SEQUENCE ADNARLSWGL ENNIYNLGHR GYVAKPGGEH DAGLTYIKDL AAGKYKLPWE DATA SEQUENCE DHMKIKDGSI YGYPTTGGRF GK 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 13 G C 0.000 174.782 174.900 -0.196 0.000 0.946 13 G CA 0.000 44.806 45.100 -0.489 0.000 0.502 14 F N -0.801 118.891 119.950 -0.430 0.000 2.613 14 F HA 0.851 5.372 4.527 -0.010 0.000 0.310 14 F C -1.534 174.098 175.800 -0.281 0.000 1.085 14 F CA -1.621 56.213 58.000 -0.276 0.000 0.945 14 F CB 1.856 40.724 39.000 -0.220 0.000 1.298 14 F HN 0.548 nan 8.300 nan 0.000 0.455 15 L N 3.626 124.786 121.223 -0.105 0.000 2.275 15 L HA 0.745 5.080 4.340 -0.008 0.000 0.288 15 L C -1.069 175.753 176.870 -0.079 0.000 1.046 15 L CA -0.628 54.103 54.840 -0.181 0.000 0.805 15 L CB 1.340 43.363 42.059 -0.061 0.000 1.193 15 L HN 0.771 nan 8.230 nan 0.000 0.426 16 V N 5.362 125.141 119.914 -0.226 0.000 2.667 16 V HA 0.933 5.049 4.120 -0.008 0.000 0.308 16 V C -0.447 175.538 176.094 -0.181 0.000 1.048 16 V CA -0.053 62.179 62.300 -0.113 0.000 0.928 16 V CB 1.736 33.478 31.823 -0.134 0.000 1.004 16 V HN 1.031 nan 8.190 nan 0.000 0.444 17 A N 5.055 127.770 122.820 -0.175 0.000 2.356 17 A HA 0.941 5.257 4.320 -0.008 0.000 0.310 17 A C -0.422 177.026 177.584 -0.227 0.000 1.075 17 A CA -0.139 51.750 52.037 -0.247 0.000 0.746 17 A CB 1.565 20.386 19.000 -0.298 0.000 1.221 17 A HN 1.778 nan 8.150 nan 0.000 0.443 18 A N 2.479 125.181 122.820 -0.196 0.000 2.303 18 A HA 0.708 5.024 4.320 -0.008 0.000 0.320 18 A C -0.778 176.706 177.584 -0.166 0.000 1.192 18 A CA -0.352 51.580 52.037 -0.176 0.000 0.821 18 A CB 0.147 19.097 19.000 -0.084 0.000 1.188 18 A HN 0.691 nan 8.150 nan 0.000 0.492 19 I N 1.794 122.214 120.570 -0.249 0.000 2.312 19 I HA 0.181 4.347 4.170 -0.008 0.000 0.290 19 I C 0.531 176.651 176.117 0.006 0.000 1.008 19 I CA 0.290 61.493 61.300 -0.160 0.000 1.226 19 I CB 1.592 39.350 38.000 -0.403 0.000 1.371 19 I HN 0.648 nan 8.210 nan 0.000 0.468 20 Q N 5.732 125.563 119.800 0.053 0.000 3.026 20 Q HA 0.171 4.506 4.340 -0.008 0.000 0.258 20 Q C -0.678 175.326 176.000 0.006 0.000 1.388 20 Q CA -0.296 55.536 55.803 0.048 0.000 1.000 20 Q CB 0.037 28.784 28.738 0.015 0.000 1.634 20 Q HN 0.500 nan 8.270 nan 0.000 0.571 21 F N 4.501 124.416 119.950 -0.060 0.000 2.467 21 F HA 0.239 4.760 4.527 -0.009 0.000 0.362 21 F C -2.107 173.561 175.800 -0.220 0.000 1.090 21 F CA -2.425 55.484 58.000 -0.151 0.000 1.202 21 F CB 0.822 39.908 39.000 0.143 0.000 1.113 21 F HN 0.248 nan 8.300 nan 0.000 0.541 22 P HA 0.191 nan 4.420 nan 0.000 0.297 22 P C -1.185 175.670 177.300 -0.741 0.000 1.319 22 P CA -0.282 62.353 63.100 -0.775 0.000 0.810 22 P CB 1.933 32.912 31.700 -1.202 0.000 0.947 23 V N 6.258 126.171 119.914 -0.001 0.000 2.435 23 V HA 0.453 4.568 4.120 -0.008 0.000 0.290 23 V C -2.298 173.955 176.094 0.265 0.000 1.030 23 V CA -2.788 59.621 62.300 0.181 0.000 0.881 23 V CB 1.578 33.650 31.823 0.414 0.000 0.983 23 V HN 0.436 nan 8.190 nan 0.000 0.445 24 P HA 0.268 nan 4.420 nan 0.000 0.274 24 P C -0.172 177.263 177.300 0.225 0.000 1.260 24 P CA -0.277 62.942 63.100 0.197 0.000 0.793 24 P CB 0.499 32.263 31.700 0.105 0.000 1.048 25 I N -0.015 120.667 120.570 0.187 0.000 2.710 25 I HA 0.003 4.169 4.170 -0.008 0.000 0.286 25 I C -0.054 176.161 176.117 0.165 0.000 1.181 25 I CA 0.251 61.652 61.300 0.168 0.000 1.430 25 I CB 0.258 38.331 38.000 0.123 0.000 1.367 25 I HN -0.061 nan 8.210 nan 0.000 0.577 26 V N 7.390 127.430 119.914 0.211 0.000 2.347 26 V HA 0.224 4.339 4.120 -0.008 0.000 0.280 26 V C 0.537 176.840 176.094 0.349 0.000 1.021 26 V CA -0.495 61.943 62.300 0.231 0.000 0.847 26 V CB 1.113 33.084 31.823 0.247 0.000 0.990 26 V HN 0.712 nan 8.190 nan 0.000 0.444 27 N N 2.423 121.283 118.700 0.266 0.000 2.197 27 N HA 0.121 4.857 4.740 -0.008 0.000 0.201 27 N C 0.324 176.050 175.510 0.359 0.000 1.148 27 N CA 0.296 53.531 53.050 0.310 0.000 0.883 27 N CB 1.212 39.794 38.487 0.158 0.000 1.012 27 N HN 0.755 nan 8.380 nan 0.000 0.507 28 S N -1.110 114.708 115.700 0.196 0.000 2.587 28 S HA 0.388 4.853 4.470 -0.008 0.000 0.269 28 S C 0.431 174.942 174.600 -0.148 0.000 1.154 28 S CA -0.743 57.508 58.200 0.086 0.000 0.824 28 S CB 2.691 65.938 63.200 0.077 0.000 1.118 28 S HN -0.101 nan 8.310 nan 0.000 0.462 29 R N 1.630 122.071 120.500 -0.099 0.000 2.127 29 R HA -0.013 4.322 4.340 -0.008 0.000 0.238 29 R C 1.981 178.243 176.300 -0.063 0.000 1.134 29 R CA 2.291 58.320 56.100 -0.118 0.000 0.975 29 R CB -0.796 29.480 30.300 -0.041 0.000 0.865 29 R HN 0.788 nan 8.270 nan 0.000 0.447 30 K N -0.059 120.330 120.400 -0.018 0.000 2.032 30 K HA -0.179 4.136 4.320 -0.008 0.000 0.209 30 K C 1.060 177.681 176.600 0.035 0.000 1.048 30 K CA 2.079 58.375 56.287 0.014 0.000 0.927 30 K CB -0.197 32.317 32.500 0.023 0.000 0.712 30 K HN 0.199 nan 8.250 nan 0.000 0.441 31 D N 0.680 121.087 120.400 0.011 0.000 2.144 31 D HA -0.120 4.516 4.640 -0.008 0.000 0.200 31 D C 1.974 178.320 176.300 0.076 0.000 0.978 31 D CA 1.031 55.056 54.000 0.041 0.000 0.833 31 D CB -0.107 40.708 40.800 0.025 0.000 0.961 31 D HN 0.330 nan 8.370 nan 0.000 0.470 32 I N 1.208 121.762 120.570 -0.028 0.000 2.179 32 I HA -0.235 3.931 4.170 -0.008 0.000 0.242 32 I C 1.837 177.964 176.117 0.017 0.000 1.088 32 I CA 1.043 62.325 61.300 -0.030 0.000 1.357 32 I CB -0.142 37.769 38.000 -0.149 0.000 1.051 32 I HN -0.142 nan 8.210 nan 0.000 0.409 33 D N -0.236 120.167 120.400 0.004 0.000 2.149 33 D HA -0.236 4.399 4.640 -0.008 0.000 0.198 33 D C 2.019 178.353 176.300 0.055 0.000 0.990 33 D CA 1.220 55.220 54.000 0.000 0.000 0.839 33 D CB -0.485 40.313 40.800 -0.004 0.000 0.948 33 D HN 0.423 nan 8.370 nan 0.000 0.460 34 H N 1.159 120.245 119.070 0.027 0.000 2.321 34 H HA -0.088 4.464 4.556 -0.007 0.000 0.300 34 H C 1.557 176.961 175.328 0.126 0.000 1.087 34 H CA 1.317 57.407 56.048 0.070 0.000 1.319 34 H CB 0.252 30.059 29.762 0.076 0.000 1.379 34 H HN 0.030 nan 8.280 nan 0.000 0.501 35 N N 0.847 119.706 118.700 0.266 0.000 2.104 35 N HA -0.133 4.602 4.740 -0.008 0.000 0.190 35 N C 2.334 177.928 175.510 0.141 0.000 1.024 35 N CA 1.195 54.417 53.050 0.286 0.000 0.853 35 N CB -0.440 38.224 38.487 0.295 0.000 1.008 35 N HN 0.443 nan 8.380 nan 0.000 0.424 36 I N 1.307 121.908 120.570 0.052 0.000 2.226 36 I HA -0.211 3.955 4.170 -0.008 0.000 0.245 36 I C 2.117 178.223 176.117 -0.017 0.000 1.100 36 I CA 1.095 62.380 61.300 -0.025 0.000 1.374 36 I CB -0.112 37.764 38.000 -0.205 0.000 1.057 36 I HN 0.021 nan 8.210 nan 0.000 0.413 37 E N 0.167 120.346 120.200 -0.035 0.000 2.072 37 E HA -0.188 4.158 4.350 -0.008 0.000 0.191 37 E C 2.303 178.910 176.600 0.012 0.000 0.985 37 E CA 1.295 57.676 56.400 -0.032 0.000 0.801 37 E CB -0.434 29.226 29.700 -0.066 0.000 0.750 37 E HN 0.315 nan 8.360 nan 0.000 0.452 38 S N 0.369 116.084 115.700 0.025 0.000 2.368 38 S HA -0.110 4.356 4.470 -0.008 0.000 0.225 38 S C 2.094 176.877 174.600 0.304 0.000 1.030 38 S CA 0.815 59.138 58.200 0.204 0.000 0.999 38 S CB -0.190 63.235 63.200 0.376 0.000 0.844 38 S HN 0.172 nan 8.310 nan 0.000 0.459 39 I N 0.995 121.615 120.570 0.084 0.000 2.179 39 I HA -0.178 3.987 4.170 -0.008 0.000 0.242 39 I C 2.154 178.209 176.117 -0.104 0.000 1.088 39 I CA 1.295 62.425 61.300 -0.284 0.000 1.357 39 I CB -0.328 37.263 38.000 -0.682 0.000 1.051 39 I HN 0.341 nan 8.210 nan 0.000 0.409 40 I N 0.223 120.798 120.570 0.008 0.000 2.226 40 I HA -0.289 3.877 4.170 -0.008 0.000 0.245 40 I C 2.719 178.901 176.117 0.109 0.000 1.100 40 I CA 1.339 62.663 61.300 0.041 0.000 1.374 40 I CB -0.405 37.641 38.000 0.077 0.000 1.057 40 I HN 0.148 nan 8.210 nan 0.000 0.413 41 R N 0.084 120.684 120.500 0.167 0.000 2.091 41 R HA -0.143 4.192 4.340 -0.008 0.000 0.238 41 R C 2.306 178.731 176.300 0.208 0.000 1.136 41 R CA 2.012 58.229 56.100 0.195 0.000 0.959 41 R CB -0.671 29.701 30.300 0.120 0.000 0.856 41 R HN 0.363 nan 8.270 nan 0.000 0.437 42 T N 1.853 116.569 114.554 0.269 0.000 2.788 42 T HA -0.118 4.228 4.350 -0.008 0.000 0.268 42 T C 1.822 176.727 174.700 0.343 0.000 1.044 42 T CA 0.903 63.223 62.100 0.366 0.000 1.139 42 T CB -0.145 69.130 68.868 0.678 0.000 0.867 42 T HN 0.183 nan 8.240 nan 0.000 0.454 43 L N 0.417 121.837 121.223 0.327 0.000 1.994 43 L HA -0.177 4.158 4.340 -0.008 0.000 0.208 43 L C 2.727 179.645 176.870 0.079 0.000 1.071 43 L CA 1.671 56.641 54.840 0.216 0.000 0.745 43 L CB -0.343 41.776 42.059 0.100 0.000 0.892 43 L HN 0.322 nan 8.230 nan 0.000 0.431 44 H N -0.320 118.854 119.070 0.174 0.000 2.353 44 H HA -0.099 4.452 4.556 -0.009 0.000 0.300 44 H C 2.211 177.605 175.328 0.109 0.000 1.090 44 H CA 1.387 57.507 56.048 0.120 0.000 1.327 44 H CB -0.399 29.416 29.762 0.087 0.000 1.383 44 H HN 0.545 nan 8.280 nan 0.000 0.508 45 A N 0.485 123.439 122.820 0.222 0.000 1.930 45 A HA -0.139 4.177 4.320 -0.008 0.000 0.217 45 A C 2.607 180.288 177.584 0.162 0.000 1.175 45 A CA 1.921 54.049 52.037 0.151 0.000 0.627 45 A CB -0.761 18.305 19.000 0.110 0.000 0.815 45 A HN 0.390 nan 8.150 nan 0.000 0.443 46 T N -0.269 114.403 114.554 0.196 0.000 2.777 46 T HA -0.118 4.228 4.350 -0.008 0.000 0.266 46 T C 2.063 176.915 174.700 0.254 0.000 1.040 46 T CA 1.763 64.009 62.100 0.243 0.000 1.141 46 T CB -0.153 68.808 68.868 0.155 0.000 0.868 46 T HN 0.456 nan 8.240 nan 0.000 0.444 47 K N 1.898 122.410 120.400 0.186 0.000 2.097 47 K HA 0.145 4.460 4.320 -0.008 0.000 0.206 47 K C 2.202 178.887 176.600 0.143 0.000 1.049 47 K CA 1.362 57.748 56.287 0.167 0.000 0.933 47 K CB -0.795 31.799 32.500 0.156 0.000 0.717 47 K HN 0.260 nan 8.250 nan 0.000 0.442 48 A N -0.239 122.657 122.820 0.125 0.000 1.898 48 A HA 0.020 4.335 4.320 -0.008 0.000 0.216 48 A C 2.390 179.989 177.584 0.025 0.000 1.181 48 A CA 1.752 53.831 52.037 0.071 0.000 0.620 48 A CB -1.142 17.895 19.000 0.061 0.000 0.819 48 A HN 0.450 nan 8.150 nan 0.000 0.442 49 G N -2.269 106.543 108.800 0.020 0.000 2.421 49 G HA2 0.080 4.035 3.960 -0.008 0.000 0.217 49 G HA3 0.080 4.035 3.960 -0.008 0.000 0.217 49 G C 0.315 175.000 174.900 -0.357 0.000 1.143 49 G CA 0.580 45.583 45.100 -0.162 0.000 0.784 49 G HN 0.493 nan 8.290 nan 0.000 0.541 50 Y N 0.527 120.847 120.300 0.033 0.000 2.748 50 Y HA 0.313 4.866 4.550 0.006 0.000 0.359 50 Y C -1.603 174.316 175.900 0.032 0.000 1.030 50 Y CA -2.219 55.897 58.100 0.027 0.000 1.169 50 Y CB 1.998 40.471 38.460 0.022 0.000 1.127 50 Y HN 0.011 nan 8.280 nan 0.000 0.644 51 P HA -0.151 nan 4.420 nan 0.000 0.221 51 P C 1.426 178.784 177.300 0.097 0.000 1.145 51 P CA 1.520 64.674 63.100 0.091 0.000 0.795 51 P CB 0.353 32.084 31.700 0.052 0.000 0.775 52 G N -0.238 108.629 108.800 0.111 0.000 2.777 52 G HA2 0.001 3.957 3.960 -0.008 0.000 0.211 52 G HA3 0.001 3.957 3.960 -0.008 0.000 0.211 52 G C 0.424 175.382 174.900 0.096 0.000 1.149 52 G CA -0.087 45.068 45.100 0.092 0.000 0.785 52 G HN 0.280 nan 8.290 nan 0.000 0.536 53 V N 0.739 120.722 119.914 0.115 0.000 2.599 53 V HA 0.140 4.256 4.120 -0.008 0.000 0.300 53 V C 0.702 176.857 176.094 0.102 0.000 1.034 53 V CA 0.636 62.989 62.300 0.087 0.000 1.115 53 V CB 1.028 32.885 31.823 0.057 0.000 0.934 53 V HN 0.528 nan 8.190 nan 0.000 0.485 54 E N 4.725 125.002 120.200 0.128 0.000 2.514 54 E HA 0.253 4.599 4.350 -0.008 0.000 0.215 54 E C -0.715 175.964 176.600 0.131 0.000 0.946 54 E CA -0.223 56.257 56.400 0.134 0.000 1.038 54 E CB 1.158 30.919 29.700 0.101 0.000 1.069 54 E HN 0.465 nan 8.360 nan 0.000 0.503 55 L N 1.457 122.739 121.223 0.099 0.000 2.476 55 L HA 0.465 4.800 4.340 -0.008 0.000 0.269 55 L C -1.754 175.104 176.870 -0.019 0.000 0.965 55 L CA -0.478 54.388 54.840 0.043 0.000 0.845 55 L CB 1.477 43.545 42.059 0.014 0.000 1.259 55 L HN -0.110 nan 8.230 nan 0.000 0.403 56 I N 6.240 126.766 120.570 -0.073 0.000 2.436 56 I HA 0.485 4.651 4.170 -0.008 0.000 0.289 56 I C -0.756 175.171 176.117 -0.318 0.000 1.010 56 I CA -0.472 60.713 61.300 -0.192 0.000 1.098 56 I CB 1.841 39.759 38.000 -0.137 0.000 1.266 56 I HN 0.483 nan 8.210 nan 0.000 0.434 57 I N 6.073 126.397 120.570 -0.410 0.000 2.418 57 I HA 0.397 4.563 4.170 -0.008 0.000 0.287 57 I C -0.802 175.014 176.117 -0.501 0.000 1.008 57 I CA -0.382 60.697 61.300 -0.367 0.000 1.104 57 I CB 1.318 39.190 38.000 -0.213 0.000 1.264 57 I HN 0.307 nan 8.210 nan 0.000 0.438 58 F N 6.652 126.429 119.950 -0.289 0.000 2.432 58 F HA 0.550 5.072 4.527 -0.009 0.000 0.329 58 F C -2.080 173.659 175.800 -0.102 0.000 1.076 58 F CA -2.185 55.696 58.000 -0.198 0.000 1.018 58 F CB 0.909 39.723 39.000 -0.310 0.000 1.201 58 F HN 0.206 nan 8.300 nan 0.000 0.489 59 P HA 0.056 nan 4.420 nan 0.000 0.274 59 P C -0.773 176.615 177.300 0.147 0.000 1.256 59 P CA -0.625 62.572 63.100 0.161 0.000 0.795 59 P CB 0.493 32.331 31.700 0.230 0.000 1.038 60 E N 0.370 120.638 120.200 0.113 0.000 2.452 60 E HA -0.087 4.258 4.350 -0.008 0.000 0.261 60 E C -0.406 176.293 176.600 0.164 0.000 0.987 60 E CA 0.196 56.593 56.400 -0.006 0.000 0.926 60 E CB -0.156 29.500 29.700 -0.074 0.000 0.934 60 E HN 0.397 nan 8.360 nan 0.000 0.452 61 Y N 0.423 120.844 120.300 0.201 0.000 4.841 61 Y HA -0.323 4.222 4.550 -0.008 0.000 0.242 61 Y C 1.697 177.755 175.900 0.264 0.000 1.002 61 Y CA 0.966 59.214 58.100 0.247 0.000 2.011 61 Y CB -2.479 36.167 38.460 0.310 0.000 1.554 61 Y HN 0.595 nan 8.280 nan 0.000 0.618 62 S N -2.624 113.269 115.700 0.320 0.000 2.428 62 S HA -0.139 4.327 4.470 -0.008 0.000 0.230 62 S C 1.719 176.443 174.600 0.206 0.000 1.014 62 S CA 1.388 59.766 58.200 0.297 0.000 0.957 62 S CB -0.261 63.003 63.200 0.106 0.000 0.784 62 S HN 0.524 nan 8.310 nan 0.000 0.499 63 T N 1.922 116.583 114.554 0.179 0.000 2.809 63 T HA 0.059 4.404 4.350 -0.008 0.000 0.260 63 T C 1.689 176.503 174.700 0.190 0.000 1.039 63 T CA 1.277 63.480 62.100 0.172 0.000 1.141 63 T CB -0.216 68.757 68.868 0.174 0.000 0.869 63 T HN 0.473 nan 8.240 nan 0.000 0.437 64 Q N -0.393 119.554 119.800 0.244 0.000 2.246 64 Q HA 0.436 4.772 4.340 -0.008 0.000 0.222 64 Q C 1.035 177.240 176.000 0.341 0.000 0.851 64 Q CA 0.134 56.081 55.803 0.239 0.000 0.945 64 Q CB 1.119 30.023 28.738 0.277 0.000 1.122 64 Q HN 0.542 nan 8.270 nan 0.000 0.508 65 G N 1.016 110.053 108.800 0.396 0.000 2.645 65 G HA2 -0.291 3.665 3.960 -0.008 0.000 0.239 65 G HA3 -0.291 3.665 3.960 -0.008 0.000 0.239 65 G C -0.468 174.622 174.900 0.317 0.000 1.331 65 G CA -0.441 44.883 45.100 0.372 0.000 0.890 65 G HN 0.214 nan 8.290 nan 0.000 0.572 66 L N 1.009 122.306 121.223 0.122 0.000 2.913 66 L HA 0.286 4.622 4.340 -0.008 0.000 0.283 66 L C 0.232 176.947 176.870 -0.258 0.000 1.336 66 L CA -0.551 54.176 54.840 -0.188 0.000 0.815 66 L CB 0.602 42.328 42.059 -0.554 0.000 1.188 66 L HN 0.531 nan 8.230 nan 0.000 0.551 67 N N 0.750 119.406 118.700 -0.074 0.000 2.482 67 N HA 0.036 4.772 4.740 -0.008 0.000 0.242 67 N C 1.266 176.430 175.510 -0.577 0.000 1.100 67 N CA 0.034 52.961 53.050 -0.206 0.000 0.946 67 N CB 1.233 39.726 38.487 0.010 0.000 1.227 67 N HN 0.327 nan 8.380 nan 0.000 0.508 68 T N -0.008 113.995 114.554 -0.919 0.000 3.113 68 T HA 0.029 4.374 4.350 -0.008 0.000 0.263 68 T C 1.411 175.661 174.700 -0.751 0.000 1.143 68 T CA 0.720 61.906 62.100 -1.522 0.000 1.090 68 T CB 0.048 68.153 68.868 -1.272 0.000 0.922 68 T HN 0.331 nan 8.240 nan 0.000 0.521 69 A N 0.923 123.475 122.820 -0.445 0.000 2.178 69 A HA 0.269 4.584 4.320 -0.008 0.000 0.211 69 A C 2.185 179.637 177.584 -0.220 0.000 1.157 69 A CA 0.216 52.107 52.037 -0.244 0.000 0.780 69 A CB 0.015 18.904 19.000 -0.186 0.000 0.828 69 A HN 0.321 nan 8.150 nan 0.000 0.476 70 K N -1.402 118.786 120.400 -0.353 0.000 2.491 70 K HA 0.040 4.356 4.320 -0.008 0.000 0.211 70 K C 1.280 177.623 176.600 -0.428 0.000 1.210 70 K CA 0.374 56.313 56.287 -0.579 0.000 1.003 70 K CB -0.039 31.689 32.500 -1.285 0.000 1.009 70 K HN 0.755 nan 8.250 nan 0.000 0.577 71 W N 1.209 122.339 121.300 -0.283 0.000 2.611 71 W HA 0.034 4.689 4.660 -0.008 0.000 0.251 71 W C 0.783 177.410 176.519 0.180 0.000 1.265 71 W CA 0.203 57.599 57.345 0.084 0.000 1.295 71 W CB -1.264 28.342 29.460 0.243 0.000 1.129 71 W HN -0.127 nan 8.180 nan 0.000 0.630 72 L N 1.896 123.301 121.223 0.305 0.000 2.640 72 L HA 0.145 4.480 4.340 -0.008 0.000 0.230 72 L C 1.409 178.348 176.870 0.115 0.000 1.123 72 L CA 0.224 55.123 54.840 0.098 0.000 0.900 72 L CB -0.509 41.539 42.059 -0.019 0.000 1.146 72 L HN -0.092 nan 8.230 nan 0.000 0.484 73 S N -1.291 114.490 115.700 0.135 0.000 2.592 73 S HA 0.120 4.586 4.470 -0.008 0.000 0.271 73 S C 1.100 175.813 174.600 0.188 0.000 1.326 73 S CA -0.714 57.562 58.200 0.126 0.000 1.024 73 S CB 1.254 64.501 63.200 0.080 0.000 0.921 73 S HN 0.086 nan 8.310 nan 0.000 0.527 74 E N 1.336 121.621 120.200 0.141 0.000 2.118 74 E HA -0.223 4.123 4.350 -0.008 0.000 0.195 74 E C 1.771 178.476 176.600 0.176 0.000 0.992 74 E CA 1.518 57.997 56.400 0.132 0.000 0.804 74 E CB -0.386 29.366 29.700 0.087 0.000 0.741 74 E HN 0.965 nan 8.360 nan 0.000 0.458 75 E N -0.452 119.884 120.200 0.227 0.000 2.209 75 E HA -0.176 4.170 4.350 -0.008 0.000 0.196 75 E C 1.042 177.817 176.600 0.291 0.000 0.993 75 E CA 0.741 57.295 56.400 0.255 0.000 0.819 75 E CB -0.023 29.875 29.700 0.330 0.000 0.745 75 E HN 0.129 nan 8.360 nan 0.000 0.477 76 F N 0.170 120.192 119.950 0.120 0.000 2.727 76 F HA 0.295 4.818 4.527 -0.007 0.000 0.302 76 F C 0.218 176.112 175.800 0.156 0.000 1.097 76 F CA 0.125 58.220 58.000 0.159 0.000 1.330 76 F CB 0.473 39.607 39.000 0.223 0.000 1.084 76 F HN -0.116 nan 8.300 nan 0.000 0.578 77 L N 0.693 122.063 121.223 0.245 0.000 2.334 77 L HA 0.556 4.891 4.340 -0.008 0.000 0.273 77 L C -0.518 176.401 176.870 0.083 0.000 1.013 77 L CA -0.673 54.265 54.840 0.163 0.000 0.816 77 L CB 2.133 44.283 42.059 0.151 0.000 1.278 77 L HN -0.214 nan 8.230 nan 0.000 0.431 78 L N 0.518 121.772 121.223 0.052 0.000 2.301 78 L HA 0.570 4.906 4.340 -0.008 0.000 0.264 78 L C -1.009 175.868 176.870 0.012 0.000 1.016 78 L CA -1.065 53.785 54.840 0.016 0.000 0.821 78 L CB 2.111 44.165 42.059 -0.008 0.000 1.346 78 L HN 0.464 nan 8.230 nan 0.000 0.429 79 D N 0.724 121.123 120.400 -0.003 0.000 2.225 79 D HA 0.444 5.080 4.640 -0.008 0.000 0.249 79 D C -0.751 175.542 176.300 -0.011 0.000 1.052 79 D CA -0.130 53.868 54.000 -0.002 0.000 0.909 79 D CB 2.661 43.456 40.800 -0.008 0.000 1.186 79 D HN 0.017 nan 8.370 nan 0.000 0.431 80 V N 3.757 123.667 119.914 -0.007 0.000 2.419 80 V HA 0.269 4.384 4.120 -0.008 0.000 0.287 80 V C -2.053 174.032 176.094 -0.015 0.000 1.017 80 V CA -1.248 61.045 62.300 -0.011 0.000 0.844 80 V CB 1.564 33.382 31.823 -0.009 0.000 1.011 80 V HN 0.448 nan 8.190 nan 0.000 0.429 81 P HA 0.708 nan 4.420 nan 0.000 0.278 81 P C -0.055 177.226 177.300 -0.031 0.000 1.266 81 P CA 0.027 63.113 63.100 -0.023 0.000 0.807 81 P CB 2.222 33.908 31.700 -0.023 0.000 1.094 82 G N -0.110 108.660 108.800 -0.049 0.000 2.634 82 G HA2 0.293 4.248 3.960 -0.008 0.000 0.309 82 G HA3 0.293 4.248 3.960 -0.008 0.000 0.309 82 G C 0.432 175.283 174.900 -0.083 0.000 1.299 82 G CA -0.457 44.609 45.100 -0.057 0.000 0.798 82 G HN 0.453 nan 8.290 nan 0.000 0.490 83 K N -0.231 120.118 120.400 -0.086 0.000 2.147 83 K HA -0.049 4.266 4.320 -0.008 0.000 0.205 83 K C 1.608 178.108 176.600 -0.167 0.000 1.049 83 K CA 2.039 58.263 56.287 -0.105 0.000 0.936 83 K CB 0.000 32.449 32.500 -0.087 0.000 0.722 83 K HN 0.325 nan 8.250 nan 0.000 0.446 84 E N 1.224 121.302 120.200 -0.203 0.000 2.072 84 E HA -0.119 4.226 4.350 -0.008 0.000 0.190 84 E C 2.227 178.537 176.600 -0.483 0.000 0.982 84 E CA 2.017 58.204 56.400 -0.356 0.000 0.803 84 E CB -0.478 29.025 29.700 -0.329 0.000 0.755 84 E HN 0.623 nan 8.360 nan 0.000 0.453 85 T N -0.401 113.986 114.554 -0.278 0.000 2.833 85 T HA -0.130 4.215 4.350 -0.008 0.000 0.269 85 T C 1.529 176.128 174.700 -0.167 0.000 1.054 85 T CA 0.937 62.928 62.100 -0.181 0.000 1.135 85 T CB -0.131 68.706 68.868 -0.052 0.000 0.869 85 T HN -0.047 nan 8.240 nan 0.000 0.466 86 E N 1.393 121.500 120.200 -0.155 0.000 2.150 86 E HA 0.037 4.382 4.350 -0.008 0.000 0.193 86 E C 2.287 178.806 176.600 -0.135 0.000 0.985 86 E CA 0.646 56.978 56.400 -0.114 0.000 0.814 86 E CB -0.430 29.216 29.700 -0.090 0.000 0.752 86 E HN 0.541 nan 8.360 nan 0.000 0.466 87 L N -0.133 120.959 121.223 -0.220 0.000 2.056 87 L HA -0.192 4.143 4.340 -0.008 0.000 0.207 87 L C 2.474 179.232 176.870 -0.186 0.000 1.078 87 L CA 1.075 55.781 54.840 -0.222 0.000 0.749 87 L CB -0.476 41.391 42.059 -0.321 0.000 0.901 87 L HN 0.104 nan 8.230 nan 0.000 0.433 88 Y N -0.079 120.021 120.300 -0.332 0.000 2.242 88 Y HA -0.152 4.393 4.550 -0.008 0.000 0.291 88 Y C 2.631 178.351 175.900 -0.301 0.000 1.137 88 Y CA 0.532 58.308 58.100 -0.541 0.000 1.181 88 Y CB -1.104 36.683 38.460 -1.122 0.000 0.989 88 Y HN 0.112 nan 8.280 nan 0.000 0.527 89 A N 0.190 122.984 122.820 -0.044 0.000 1.877 89 A HA -0.252 4.064 4.320 -0.008 0.000 0.216 89 A C 2.357 179.944 177.584 0.005 0.000 1.186 89 A CA 2.017 54.049 52.037 -0.009 0.000 0.620 89 A CB -0.703 18.282 19.000 -0.024 0.000 0.822 89 A HN 0.416 nan 8.150 nan 0.000 0.443 90 K N -0.301 120.095 120.400 -0.006 0.000 2.063 90 K HA -0.122 4.193 4.320 -0.008 0.000 0.208 90 K C 2.154 178.798 176.600 0.073 0.000 1.048 90 K CA 1.344 57.643 56.287 0.019 0.000 0.928 90 K CB -0.364 32.138 32.500 0.003 0.000 0.713 90 K HN 0.359 nan 8.250 nan 0.000 0.442 91 A N 0.896 123.768 122.820 0.086 0.000 1.877 91 A HA -0.187 4.129 4.320 -0.008 0.000 0.216 91 A C 2.459 180.101 177.584 0.096 0.000 1.186 91 A CA 1.748 53.859 52.037 0.123 0.000 0.620 91 A CB -1.055 17.949 19.000 0.006 0.000 0.822 91 A HN 0.588 nan 8.150 nan 0.000 0.443 92 C N -0.879 118.472 119.300 0.086 0.000 2.425 92 C HA -0.045 4.410 4.460 -0.008 0.000 0.277 92 C C 2.690 177.705 174.990 0.042 0.000 1.280 92 C CA 1.309 60.374 59.018 0.079 0.000 1.744 92 C CB -1.020 26.779 27.740 0.099 0.000 1.989 92 C HN 0.736 nan 8.230 nan 0.000 0.491 93 K N 1.022 121.443 120.400 0.035 0.000 2.057 93 K HA -0.172 4.143 4.320 -0.008 0.000 0.207 93 K C 1.915 178.542 176.600 0.046 0.000 1.049 93 K CA 1.544 57.840 56.287 0.016 0.000 0.931 93 K CB -0.138 32.366 32.500 0.007 0.000 0.714 93 K HN 0.542 nan 8.250 nan 0.000 0.440 94 E N -0.259 119.998 120.200 0.095 0.000 2.051 94 E HA -0.160 4.186 4.350 -0.008 0.000 0.192 94 E C 1.796 178.482 176.600 0.144 0.000 0.991 94 E CA 1.159 57.629 56.400 0.118 0.000 0.799 94 E CB -0.070 29.724 29.700 0.158 0.000 0.748 94 E HN 0.420 nan 8.360 nan 0.000 0.449 95 A N 0.705 123.647 122.820 0.204 0.000 2.169 95 A HA -0.051 4.265 4.320 -0.008 0.000 0.212 95 A C 0.297 177.940 177.584 0.098 0.000 1.153 95 A CA 0.171 52.318 52.037 0.184 0.000 0.756 95 A CB 0.078 19.192 19.000 0.189 0.000 0.813 95 A HN -0.002 nan 8.150 nan 0.000 0.471 96 K N -0.943 119.492 120.400 0.059 0.000 3.244 96 K HA -0.139 4.176 4.320 -0.008 0.000 0.270 96 K C -0.214 176.393 176.600 0.012 0.000 1.016 96 K CA 1.055 57.351 56.287 0.014 0.000 0.754 96 K CB -2.878 29.634 32.500 0.019 0.000 1.326 96 K HN 1.093 nan 8.250 nan 0.000 0.465 97 V N -3.402 116.516 119.914 0.007 0.000 3.102 97 V HA 0.638 4.753 4.120 -0.008 0.000 0.312 97 V C 0.064 176.142 176.094 -0.026 0.000 1.135 97 V CA -1.344 60.978 62.300 0.037 0.000 1.022 97 V CB 1.813 33.683 31.823 0.078 0.000 1.056 97 V HN 0.143 nan 8.190 nan 0.000 0.436 98 Y N 0.841 121.121 120.300 -0.033 0.000 2.319 98 Y HA 0.699 5.244 4.550 -0.009 0.000 0.328 98 Y C 1.054 176.920 175.900 -0.058 0.000 1.133 98 Y CA 0.842 58.914 58.100 -0.047 0.000 1.265 98 Y CB 1.590 39.984 38.460 -0.109 0.000 1.218 98 Y HN 1.050 nan 8.280 nan 0.000 0.508 99 G N 1.580 110.430 108.800 0.084 0.000 2.524 99 G HA2 0.590 4.545 3.960 -0.008 0.000 0.310 99 G HA3 0.590 4.545 3.960 -0.008 0.000 0.310 99 G C -1.882 172.788 174.900 -0.383 0.000 1.279 99 G CA -0.721 44.276 45.100 -0.172 0.000 0.974 99 G HN 0.451 nan 8.290 nan 0.000 0.484 100 V N 1.364 120.886 119.914 -0.653 0.000 2.448 100 V HA 0.678 4.793 4.120 -0.008 0.000 0.295 100 V C -0.951 174.694 176.094 -0.748 0.000 1.025 100 V CA -0.554 61.461 62.300 -0.475 0.000 0.859 100 V CB 0.870 32.552 31.823 -0.236 0.000 0.988 100 V HN 0.581 nan 8.190 nan 0.000 0.431 101 F N 1.571 121.467 119.950 -0.089 0.000 2.588 101 F HA 0.659 5.181 4.527 -0.009 0.000 0.314 101 F C 0.302 176.040 175.800 -0.103 0.000 1.069 101 F CA -0.704 57.176 58.000 -0.201 0.000 0.931 101 F CB 2.277 40.993 39.000 -0.473 0.000 1.260 101 F HN 0.383 nan 8.300 nan 0.000 0.465 102 S N 2.621 118.376 115.700 0.093 0.000 2.449 102 S HA 0.836 5.302 4.470 -0.008 0.000 0.310 102 S C -1.063 173.560 174.600 0.039 0.000 1.096 102 S CA -0.320 57.893 58.200 0.021 0.000 1.095 102 S CB 0.195 63.380 63.200 -0.026 0.000 1.007 102 S HN 0.522 nan 8.310 nan 0.000 0.474 103 I N 4.771 125.332 120.570 -0.016 0.000 2.534 103 I HA 0.310 4.475 4.170 -0.008 0.000 0.288 103 I C -0.630 175.416 176.117 -0.119 0.000 1.077 103 I CA -0.751 60.543 61.300 -0.010 0.000 1.051 103 I CB 2.070 40.091 38.000 0.036 0.000 1.234 103 I HN 0.447 nan 8.210 nan 0.000 0.425 104 M N 5.464 124.985 119.600 -0.131 0.000 2.194 104 M HA 0.211 4.686 4.480 -0.008 0.000 0.347 104 M C 0.019 176.266 176.300 -0.088 0.000 1.439 104 M CA 0.265 55.402 55.300 -0.272 0.000 1.131 104 M CB -0.008 32.438 32.600 -0.257 0.000 1.733 104 M HN 0.508 nan 8.290 nan 0.000 0.467 105 E N 3.598 123.753 120.200 -0.074 0.000 2.134 105 E HA 0.234 4.579 4.350 -0.008 0.000 0.278 105 E C -0.351 176.288 176.600 0.065 0.000 0.959 105 E CA -0.694 55.720 56.400 0.023 0.000 0.783 105 E CB 1.315 31.044 29.700 0.049 0.000 1.095 105 E HN 0.572 nan 8.360 nan 0.000 0.399 106 R N 4.253 124.786 120.500 0.054 0.000 2.494 106 R HA -0.097 4.239 4.340 -0.008 0.000 0.291 106 R C -0.192 176.129 176.300 0.036 0.000 0.953 106 R CA 0.075 56.197 56.100 0.037 0.000 1.098 106 R CB 0.250 30.570 30.300 0.032 0.000 0.911 106 R HN 0.435 nan 8.270 nan 0.000 0.407 107 N N 5.138 123.815 118.700 -0.039 0.000 2.442 107 N HA 0.075 4.810 4.740 -0.008 0.000 0.265 107 N C -1.881 173.606 175.510 -0.038 0.000 1.138 107 N CA -1.864 51.142 53.050 -0.073 0.000 0.956 107 N CB 1.544 39.833 38.487 -0.330 0.000 1.067 107 N HN 0.459 nan 8.380 nan 0.000 0.474 108 P HA -0.080 nan 4.420 nan 0.000 0.219 108 P C -0.222 177.057 177.300 -0.035 0.000 1.146 108 P CA 0.995 64.093 63.100 -0.004 0.000 0.808 108 P CB 0.177 31.886 31.700 0.014 0.000 0.779 109 D N -0.504 119.855 120.400 -0.067 0.000 2.352 109 D HA 0.028 4.664 4.640 -0.008 0.000 0.245 109 D C 1.039 177.265 176.300 -0.124 0.000 1.224 109 D CA 0.081 54.021 54.000 -0.101 0.000 0.879 109 D CB 0.557 41.270 40.800 -0.146 0.000 1.057 109 D HN -0.015 nan 8.370 nan 0.000 0.491 110 S N 3.056 118.706 115.700 -0.083 0.000 2.547 110 S HA -0.078 4.387 4.470 -0.008 0.000 0.235 110 S C 0.912 175.463 174.600 -0.083 0.000 0.980 110 S CA 0.220 58.376 58.200 -0.074 0.000 0.941 110 S CB -0.051 63.124 63.200 -0.042 0.000 0.763 110 S HN 0.442 nan 8.310 nan 0.000 0.532 111 N N 1.345 119.987 118.700 -0.097 0.000 2.268 111 N HA 0.232 4.968 4.740 -0.008 0.000 0.204 111 N C -0.522 174.907 175.510 -0.136 0.000 1.124 111 N CA 0.208 53.208 53.050 -0.084 0.000 0.838 111 N CB 0.387 38.841 38.487 -0.056 0.000 0.994 111 N HN 0.559 nan 8.380 nan 0.000 0.489 112 K N 0.568 120.827 120.400 -0.234 0.000 2.426 112 K HA 0.316 4.632 4.320 -0.008 0.000 0.251 112 K C -0.692 175.699 176.600 -0.350 0.000 0.941 112 K CA -0.805 55.248 56.287 -0.389 0.000 0.808 112 K CB 1.668 33.671 32.500 -0.827 0.000 1.265 112 K HN -0.162 nan 8.250 nan 0.000 0.432 113 N N 2.703 121.232 118.700 -0.285 0.000 2.381 113 N HA 0.129 4.865 4.740 -0.008 0.000 0.241 113 N C -2.373 172.956 175.510 -0.301 0.000 1.279 113 N CA -1.243 51.621 53.050 -0.311 0.000 0.896 113 N CB 0.058 38.299 38.487 -0.410 0.000 1.118 113 N HN 0.325 nan 8.380 nan 0.000 0.438 114 P HA 0.014 nan 4.420 nan 0.000 0.271 114 P C -0.730 176.539 177.300 -0.052 0.000 1.233 114 P CA 0.335 63.384 63.100 -0.086 0.000 0.789 114 P CB 0.329 32.114 31.700 0.142 0.000 0.951 115 Y N -0.501 119.826 120.300 0.045 0.000 2.374 115 Y HA 0.290 4.836 4.550 -0.008 0.000 0.322 115 Y C 1.376 177.081 175.900 -0.324 0.000 1.275 115 Y CA -0.272 57.803 58.100 -0.042 0.000 1.307 115 Y CB 0.534 38.938 38.460 -0.094 0.000 1.282 115 Y HN 0.283 nan 8.280 nan 0.000 0.509 116 N N 0.983 119.521 118.700 -0.270 0.000 2.457 116 N HA 0.231 4.966 4.740 -0.008 0.000 0.250 116 N C -1.483 173.826 175.510 -0.335 0.000 0.982 116 N CA -0.018 52.655 53.050 -0.629 0.000 0.941 116 N CB 0.733 38.721 38.487 -0.830 0.000 1.120 116 N HN 0.662 nan 8.380 nan 0.000 0.505 117 T N 1.585 115.975 114.554 -0.273 0.000 2.856 117 T HA 0.760 5.106 4.350 -0.008 0.000 0.283 117 T C -0.641 174.005 174.700 -0.090 0.000 1.008 117 T CA -0.574 61.422 62.100 -0.175 0.000 0.997 117 T CB 1.570 70.365 68.868 -0.122 0.000 0.992 117 T HN 0.561 nan 8.240 nan 0.000 0.454 118 A N 2.825 125.642 122.820 -0.005 0.000 2.365 118 A HA 0.913 5.229 4.320 -0.008 0.000 0.318 118 A C -0.515 177.119 177.584 0.084 0.000 1.091 118 A CA -0.920 51.153 52.037 0.060 0.000 0.763 118 A CB 0.642 19.707 19.000 0.109 0.000 1.248 118 A HN 0.937 nan 8.150 nan 0.000 0.442 119 I N -0.872 119.759 120.570 0.101 0.000 2.785 119 I HA 0.747 4.912 4.170 -0.008 0.000 0.302 119 I C -1.145 175.047 176.117 0.124 0.000 1.069 119 I CA -1.033 60.337 61.300 0.117 0.000 1.045 119 I CB 2.038 40.118 38.000 0.133 0.000 1.236 119 I HN 0.460 nan 8.210 nan 0.000 0.429 120 I N 5.282 125.915 120.570 0.105 0.000 2.378 120 I HA 0.475 4.640 4.170 -0.008 0.000 0.291 120 I C -0.505 175.695 176.117 0.138 0.000 0.992 120 I CA -0.541 60.823 61.300 0.107 0.000 1.154 120 I CB 1.915 39.961 38.000 0.077 0.000 1.315 120 I HN 0.453 nan 8.210 nan 0.000 0.448 121 I N 5.136 125.811 120.570 0.176 0.000 2.460 121 I HA 0.271 4.436 4.170 -0.008 0.000 0.298 121 I C -0.331 175.799 176.117 0.021 0.000 0.989 121 I CA -0.724 60.650 61.300 0.123 0.000 1.173 121 I CB 1.712 39.823 38.000 0.185 0.000 1.338 121 I HN 0.578 nan 8.210 nan 0.000 0.456 122 D N 5.988 126.317 120.400 -0.118 0.000 2.466 122 D HA 0.284 4.920 4.640 -0.008 0.000 0.262 122 D C -2.362 173.692 176.300 -0.410 0.000 1.177 122 D CA -2.305 51.406 54.000 -0.481 0.000 1.035 122 D CB 0.371 40.910 40.800 -0.435 0.000 1.105 122 D HN 0.127 nan 8.370 nan 0.000 0.551 123 P HA -0.007 nan 4.420 nan 0.000 0.239 123 P C 0.478 177.684 177.300 -0.156 0.000 1.184 123 P CA 0.934 63.866 63.100 -0.281 0.000 0.760 123 P CB 0.187 31.724 31.700 -0.273 0.000 0.884 124 Q N -1.508 118.198 119.800 -0.158 0.000 2.392 124 Q HA 0.313 4.648 4.340 -0.008 0.000 0.203 124 Q C 1.447 177.411 176.000 -0.060 0.000 0.917 124 Q CA 0.713 56.464 55.803 -0.088 0.000 0.939 124 Q CB -0.519 28.171 28.738 -0.079 0.000 1.063 124 Q HN 0.167 nan 8.270 nan 0.000 0.516 125 G N 0.087 108.849 108.800 -0.064 0.000 2.132 125 G HA2 -0.208 3.748 3.960 -0.008 0.000 0.234 125 G HA3 -0.208 3.748 3.960 -0.008 0.000 0.234 125 G C -0.398 174.487 174.900 -0.025 0.000 0.989 125 G CA -0.185 44.898 45.100 -0.030 0.000 0.676 125 G HN 0.156 nan 8.290 nan 0.000 0.522 126 E N -0.083 120.096 120.200 -0.036 0.000 2.216 126 E HA 0.451 4.797 4.350 -0.008 0.000 0.279 126 E C 0.759 177.358 176.600 -0.001 0.000 0.997 126 E CA -0.785 55.603 56.400 -0.020 0.000 0.817 126 E CB 1.382 31.067 29.700 -0.025 0.000 1.096 126 E HN 0.385 nan 8.360 nan 0.000 0.393 127 I N 4.342 124.920 120.570 0.014 0.000 2.505 127 I HA -0.023 4.143 4.170 -0.008 0.000 0.287 127 I C 1.580 177.715 176.117 0.029 0.000 1.104 127 I CA 0.348 61.669 61.300 0.034 0.000 1.387 127 I CB 0.121 38.140 38.000 0.033 0.000 1.404 127 I HN 0.508 nan 8.210 nan 0.000 0.528 128 I N 4.577 125.173 120.570 0.044 0.000 4.057 128 I HA 0.395 4.561 4.170 -0.008 0.000 0.334 128 I C -0.000 176.143 176.117 0.044 0.000 1.308 128 I CA 0.120 61.445 61.300 0.042 0.000 1.125 128 I CB 0.588 38.624 38.000 0.059 0.000 1.034 128 I HN 0.419 nan 8.210 nan 0.000 0.401 129 L N 1.825 123.079 121.223 0.051 0.000 2.526 129 L HA 0.540 4.875 4.340 -0.008 0.000 0.263 129 L C -1.421 175.485 176.870 0.059 0.000 0.943 129 L CA -0.497 54.373 54.840 0.050 0.000 0.859 129 L CB 2.022 44.108 42.059 0.046 0.000 1.313 129 L HN 0.082 nan 8.230 nan 0.000 0.406 130 K N 3.763 124.196 120.400 0.056 0.000 2.463 130 K HA 0.412 4.727 4.320 -0.008 0.000 0.255 130 K C -2.252 174.397 176.600 0.082 0.000 0.942 130 K CA -0.571 55.744 56.287 0.047 0.000 0.814 130 K CB 1.668 34.168 32.500 -0.001 0.000 1.122 130 K HN 0.563 nan 8.250 nan 0.000 0.425 131 Y N 3.403 123.668 120.300 -0.058 0.000 2.361 131 Y HA 0.446 4.992 4.550 -0.008 0.000 0.337 131 Y C -1.338 174.504 175.900 -0.096 0.000 0.965 131 Y CA -0.846 57.213 58.100 -0.067 0.000 1.091 131 Y CB 1.466 39.901 38.460 -0.042 0.000 1.182 131 Y HN 0.543 nan 8.280 nan 0.000 0.450 132 R N 4.829 124.824 120.500 -0.841 0.000 2.295 132 R HA 0.279 4.614 4.340 -0.008 0.000 0.324 132 R C -0.688 175.009 176.300 -1.005 0.000 0.968 132 R CA -1.049 54.600 56.100 -0.751 0.000 0.837 132 R CB 1.260 31.180 30.300 -0.632 0.000 1.133 132 R HN 0.637 nan 8.270 nan 0.000 0.450 133 K N 3.622 123.618 120.400 -0.673 0.000 2.404 133 K HA -0.128 4.187 4.320 -0.008 0.000 0.271 133 K C 0.604 177.084 176.600 -0.200 0.000 1.130 133 K CA 0.236 56.316 56.287 -0.346 0.000 1.181 133 K CB 0.366 32.825 32.500 -0.070 0.000 0.840 133 K HN 0.613 nan 8.250 nan 0.000 0.483 134 L N 4.365 125.518 121.223 -0.115 0.000 2.156 134 L HA -0.053 4.282 4.340 -0.008 0.000 0.208 134 L C 0.332 176.892 176.870 -0.516 0.000 1.095 134 L CA 0.795 55.449 54.840 -0.311 0.000 0.770 134 L CB -0.035 41.827 42.059 -0.327 0.000 0.914 134 L HN 0.550 nan 8.230 nan 0.000 0.439 135 F N -0.384 119.658 119.950 0.153 0.000 2.449 135 F HA 0.376 4.898 4.527 -0.008 0.000 0.344 135 F C -2.241 173.784 175.800 0.374 0.000 1.180 135 F CA -2.604 55.534 58.000 0.230 0.000 1.209 135 F CB 0.062 39.154 39.000 0.154 0.000 1.440 135 F HN -0.288 nan 8.300 nan 0.000 0.526 136 P HA -0.193 nan 4.420 nan 0.000 0.264 136 P C -0.367 177.184 177.300 0.418 0.000 1.179 136 P CA 0.088 63.423 63.100 0.393 0.000 0.763 136 P CB 0.491 32.349 31.700 0.263 0.000 0.806 137 W N 5.204 126.602 121.300 0.163 0.000 2.497 137 W HA 0.127 4.783 4.660 -0.008 0.000 0.354 137 W C -0.524 175.977 176.519 -0.030 0.000 1.111 137 W CA -0.209 57.071 57.345 -0.108 0.000 1.510 137 W CB -1.108 28.354 29.460 0.002 0.000 1.466 137 W HN 0.302 nan 8.180 nan 0.000 0.409 138 N N 6.231 125.026 118.700 0.157 0.000 2.492 138 N HA 0.309 5.045 4.740 -0.008 0.000 0.289 138 N C -1.357 174.193 175.510 0.066 0.000 1.133 138 N CA -1.172 51.939 53.050 0.101 0.000 0.961 138 N CB 1.036 39.602 38.487 0.132 0.000 1.186 138 N HN 0.257 nan 8.380 nan 0.000 0.493 139 P HA 0.185 nan 4.420 nan 0.000 0.255 139 P C 1.119 178.535 177.300 0.195 0.000 1.248 139 P CA 0.184 63.408 63.100 0.208 0.000 0.807 139 P CB 0.577 32.461 31.700 0.306 0.000 1.150 140 I N 0.088 120.624 120.570 -0.057 0.000 2.406 140 I HA -0.017 4.148 4.170 -0.008 0.000 0.249 140 I C 0.542 176.677 176.117 0.029 0.000 1.122 140 I CA 0.675 61.765 61.300 -0.350 0.000 1.431 140 I CB 0.285 37.983 38.000 -0.503 0.000 1.087 140 I HN -0.105 nan 8.210 nan 0.000 0.424 141 E N 2.267 122.484 120.200 0.029 0.000 2.227 141 E HA 0.158 4.503 4.350 -0.008 0.000 0.282 141 E C -1.884 174.425 176.600 -0.485 0.000 1.015 141 E CA -1.700 54.593 56.400 -0.178 0.000 0.823 141 E CB 0.885 30.656 29.700 0.118 0.000 1.081 141 E HN 0.176 nan 8.360 nan 0.000 0.396 142 P HA 0.035 nan 4.420 nan 0.000 0.268 142 P C -0.786 176.059 177.300 -0.758 0.000 1.329 142 P CA -0.224 62.332 63.100 -0.907 0.000 0.899 142 P CB 0.081 31.171 31.700 -1.016 0.000 1.378 143 W N 0.141 121.255 121.300 -0.309 0.000 2.181 143 W HA 0.167 4.823 4.660 -0.007 0.000 0.335 143 W C 0.759 177.171 176.519 -0.179 0.000 1.310 143 W CA -0.826 56.378 57.345 -0.236 0.000 1.226 143 W CB -0.111 29.265 29.460 -0.140 0.000 1.155 143 W HN -0.036 nan 8.180 nan 0.000 0.565 144 Y N 5.521 125.786 120.300 -0.057 0.000 2.511 144 Y HA 0.075 4.620 4.550 -0.008 0.000 0.332 144 Y C -1.348 174.583 175.900 0.052 0.000 1.177 144 Y CA -2.024 55.997 58.100 -0.132 0.000 1.422 144 Y CB 0.142 38.348 38.460 -0.423 0.000 1.271 144 Y HN 0.116 nan 8.280 nan 0.000 0.550 145 P HA 0.012 nan 4.420 nan 0.000 0.264 145 P C -0.051 177.338 177.300 0.148 0.000 1.193 145 P CA 0.086 63.141 63.100 -0.074 0.000 0.763 145 P CB 0.522 32.090 31.700 -0.220 0.000 0.810 146 G N 2.685 111.503 108.800 0.030 0.000 2.554 146 G HA2 0.153 4.108 3.960 -0.008 0.000 0.238 146 G HA3 0.153 4.108 3.960 -0.008 0.000 0.238 146 G C 0.368 175.223 174.900 -0.076 0.000 1.259 146 G CA -0.366 44.693 45.100 -0.068 0.000 0.843 146 G HN 0.617 nan 8.290 nan 0.000 0.582 147 D N 0.510 120.820 120.400 -0.150 0.000 2.563 147 D HA 0.018 4.653 4.640 -0.008 0.000 0.237 147 D C 1.115 177.353 176.300 -0.103 0.000 1.282 147 D CA -0.163 53.792 54.000 -0.076 0.000 0.816 147 D CB -0.130 40.668 40.800 -0.003 0.000 1.066 147 D HN 0.342 nan 8.370 nan 0.000 0.501 148 L N 0.105 121.249 121.223 -0.130 0.000 2.857 148 L HA 0.430 4.765 4.340 -0.008 0.000 0.249 148 L C 1.308 178.189 176.870 0.018 0.000 1.172 148 L CA 0.009 54.807 54.840 -0.070 0.000 0.980 148 L CB 0.194 42.192 42.059 -0.103 0.000 1.299 148 L HN 0.235 nan 8.230 nan 0.000 0.535 149 G N 1.752 110.571 108.800 0.032 0.000 2.601 149 G HA2 -0.364 3.592 3.960 -0.008 0.000 0.261 149 G HA3 -0.364 3.592 3.960 -0.008 0.000 0.261 149 G C -0.319 174.705 174.900 0.205 0.000 1.289 149 G CA 0.210 45.363 45.100 0.088 0.000 0.920 149 G HN 0.125 nan 8.290 nan 0.000 0.571 150 M N 3.011 122.706 119.600 0.159 0.000 2.131 150 M HA 0.519 4.995 4.480 -0.008 0.000 0.345 150 M C -2.014 174.329 176.300 0.072 0.000 1.060 150 M CA -3.082 52.291 55.300 0.122 0.000 1.011 150 M CB 1.206 33.857 32.600 0.086 0.000 1.328 150 M HN 0.480 nan 8.290 nan 0.000 0.396 151 P HA 0.399 nan 4.420 nan 0.000 0.276 151 P C -1.191 176.119 177.300 0.017 0.000 1.252 151 P CA -0.386 62.743 63.100 0.049 0.000 0.802 151 P CB 1.319 33.057 31.700 0.065 0.000 1.035 152 V N 0.667 120.589 119.914 0.013 0.000 2.841 152 V HA 0.459 4.574 4.120 -0.008 0.000 0.310 152 V C 0.393 176.485 176.094 -0.003 0.000 1.090 152 V CA -0.380 61.921 62.300 0.001 0.000 0.930 152 V CB 1.823 33.645 31.823 -0.002 0.000 1.014 152 V HN 1.016 nan 8.190 nan 0.000 0.425 153 C N 1.407 120.700 119.300 -0.012 0.000 3.044 153 C HA 0.774 5.230 4.460 -0.008 0.000 0.315 153 C C -0.471 174.500 174.990 -0.032 0.000 1.320 153 C CA -0.880 58.133 59.018 -0.008 0.000 1.582 153 C CB 1.855 29.605 27.740 0.015 0.000 2.039 153 C HN 0.780 nan 8.230 nan 0.000 0.466 154 E N 0.909 121.097 120.200 -0.020 0.000 2.316 154 E HA 0.488 4.834 4.350 -0.008 0.000 0.275 154 E C 0.469 177.011 176.600 -0.097 0.000 1.029 154 E CA 0.525 56.896 56.400 -0.049 0.000 0.871 154 E CB 1.362 31.053 29.700 -0.015 0.000 1.022 154 E HN 0.971 nan 8.360 nan 0.000 0.418 155 G N 3.172 111.805 108.800 -0.278 0.000 3.075 155 G HA2 0.553 4.508 3.960 -0.008 0.000 0.253 155 G HA3 0.553 4.508 3.960 -0.008 0.000 0.253 155 G C -2.545 171.912 174.900 -0.739 0.000 1.353 155 G CA -1.079 43.595 45.100 -0.710 0.000 1.051 155 G HN 0.294 nan 8.290 nan 0.000 0.553 156 P HA 0.267 nan 4.420 nan 0.000 0.276 156 P C 0.601 177.542 177.300 -0.600 0.000 1.244 156 P CA 0.955 63.620 63.100 -0.725 0.000 0.801 156 P CB 1.034 32.250 31.700 -0.808 0.000 1.006 157 G N 0.670 109.329 108.800 -0.235 0.000 2.283 157 G HA2 -0.093 3.863 3.960 -0.008 0.000 0.280 157 G HA3 -0.093 3.863 3.960 -0.008 0.000 0.280 157 G C 0.847 175.735 174.900 -0.020 0.000 1.029 157 G CA 0.710 45.783 45.100 -0.044 0.000 0.840 157 G HN 1.081 nan 8.290 nan 0.000 0.505 158 G N -1.855 106.901 108.800 -0.072 0.000 2.143 158 G HA2 0.058 4.013 3.960 -0.008 0.000 0.249 158 G HA3 0.058 4.013 3.960 -0.008 0.000 0.249 158 G C 0.803 175.669 174.900 -0.056 0.000 0.981 158 G CA 1.254 46.327 45.100 -0.046 0.000 0.665 158 G HN 2.427 nan 8.290 nan 0.000 0.528 159 S N -0.365 115.262 115.700 -0.122 0.000 2.592 159 S HA 0.663 5.128 4.470 -0.008 0.000 0.271 159 S C -0.025 174.502 174.600 -0.121 0.000 1.326 159 S CA -0.315 57.821 58.200 -0.106 0.000 1.024 159 S CB 1.900 64.987 63.200 -0.189 0.000 0.921 159 S HN 0.276 nan 8.310 nan 0.000 0.527 160 K N 2.404 122.764 120.400 -0.066 0.000 2.449 160 K HA 0.397 4.713 4.320 -0.008 0.000 0.257 160 K C -0.913 175.662 176.600 -0.041 0.000 0.989 160 K CA -0.233 56.018 56.287 -0.059 0.000 0.916 160 K CB 1.290 33.767 32.500 -0.038 0.000 1.136 160 K HN 0.630 nan 8.250 nan 0.000 0.439 161 L N 1.775 122.955 121.223 -0.071 0.000 2.357 161 L HA 0.654 4.989 4.340 -0.008 0.000 0.273 161 L C 0.182 177.040 176.870 -0.020 0.000 1.080 161 L CA -0.686 54.121 54.840 -0.055 0.000 0.803 161 L CB 1.469 43.456 42.059 -0.119 0.000 1.174 161 L HN 0.600 nan 8.230 nan 0.000 0.443 162 A N 2.298 125.121 122.820 0.005 0.000 2.539 162 A HA 0.736 5.051 4.320 -0.008 0.000 0.296 162 A C -1.506 176.003 177.584 -0.126 0.000 1.073 162 A CA -0.510 51.520 52.037 -0.012 0.000 0.700 162 A CB 2.194 21.258 19.000 0.107 0.000 1.296 162 A HN 0.414 nan 8.150 nan 0.000 0.405 163 V N 1.584 121.350 119.914 -0.247 0.000 2.604 163 V HA 0.679 4.795 4.120 -0.008 0.000 0.305 163 V C -0.116 175.611 176.094 -0.611 0.000 1.043 163 V CA -0.218 61.866 62.300 -0.360 0.000 0.888 163 V CB 1.031 32.743 31.823 -0.184 0.000 0.995 163 V HN 1.756 nan 8.190 nan 0.000 0.429 164 C N 5.834 124.786 119.300 -0.581 0.000 2.771 164 C HA 0.809 5.264 4.460 -0.008 0.000 0.333 164 C C -0.445 174.478 174.990 -0.113 0.000 1.267 164 C CA -0.983 57.796 59.018 -0.398 0.000 1.721 164 C CB 0.997 28.541 27.740 -0.326 0.000 2.222 164 C HN 0.800 nan 8.230 nan 0.000 0.485 165 I N 2.674 123.307 120.570 0.105 0.000 2.410 165 I HA 0.486 4.651 4.170 -0.008 0.000 0.286 165 I C 0.932 177.094 176.117 0.076 0.000 1.009 165 I CA -0.014 61.341 61.300 0.092 0.000 1.111 165 I CB 1.181 39.255 38.000 0.123 0.000 1.262 165 I HN 1.416 nan 8.210 nan 0.000 0.443 166 C N 5.021 124.351 119.300 0.051 0.000 0.444 166 C HA -0.410 4.045 4.460 -0.008 0.000 0.029 166 C C 2.392 177.341 174.990 -0.068 0.000 0.241 166 C CA 1.693 60.722 59.018 0.018 0.000 0.521 166 C CB -1.512 26.227 27.740 -0.001 0.000 3.212 166 C HN 1.072 nan 8.230 nan 0.000 1.115 167 H N 2.235 121.110 119.070 -0.326 0.000 2.394 167 H HA -0.086 4.465 4.556 -0.008 0.000 0.297 167 H C 1.636 176.874 175.328 -0.149 0.000 1.113 167 H CA 2.882 58.671 56.048 -0.431 0.000 1.277 167 H CB -0.706 28.752 29.762 -0.507 0.000 1.370 167 H HN 0.763 nan 8.280 nan 0.000 0.506 168 D N -0.480 119.871 120.400 -0.081 0.000 2.172 168 D HA -0.157 4.478 4.640 -0.008 0.000 0.196 168 D C 2.321 178.543 176.300 -0.130 0.000 0.999 168 D CA 1.565 55.555 54.000 -0.017 0.000 0.856 168 D CB -0.968 39.948 40.800 0.193 0.000 0.934 168 D HN 0.661 nan 8.370 nan 0.000 0.453 169 G N -0.235 108.496 108.800 -0.116 0.000 2.559 169 G HA2 -0.172 3.784 3.960 -0.008 0.000 0.216 169 G HA3 -0.172 3.784 3.960 -0.008 0.000 0.216 169 G C 1.310 176.130 174.900 -0.133 0.000 1.126 169 G CA 0.181 45.227 45.100 -0.090 0.000 0.778 169 G HN 0.147 nan 8.290 nan 0.000 0.543 170 M N 0.504 119.966 119.600 -0.230 0.000 2.595 170 M HA 0.260 4.735 4.480 -0.008 0.000 0.248 170 M C 0.188 176.347 176.300 -0.235 0.000 1.119 170 M CA 0.193 55.368 55.300 -0.208 0.000 1.079 170 M CB -0.085 32.381 32.600 -0.223 0.000 1.472 170 M HN -0.002 nan 8.290 nan 0.000 0.501 171 I N 2.642 123.024 120.570 -0.313 0.000 2.337 171 I HA 0.183 4.349 4.170 -0.008 0.000 0.285 171 I C -1.439 174.566 176.117 -0.187 0.000 1.041 171 I CA -1.955 59.132 61.300 -0.355 0.000 1.199 171 I CB 0.746 38.303 38.000 -0.738 0.000 1.370 171 I HN -0.076 nan 8.210 nan 0.000 0.470 172 P HA -0.110 nan 4.420 nan 0.000 0.221 172 P C 0.985 178.236 177.300 -0.082 0.000 1.150 172 P CA 1.207 64.275 63.100 -0.053 0.000 0.800 172 P CB 0.614 32.300 31.700 -0.024 0.000 0.787 173 E N -0.213 119.939 120.200 -0.081 0.000 2.160 173 E HA -0.150 4.196 4.350 -0.008 0.000 0.195 173 E C 1.931 178.504 176.600 -0.045 0.000 0.991 173 E CA 0.702 57.072 56.400 -0.049 0.000 0.810 173 E CB -1.012 28.688 29.700 0.001 0.000 0.742 173 E HN 0.142 nan 8.360 nan 0.000 0.466 174 L N 0.092 121.293 121.223 -0.037 0.000 2.109 174 L HA 0.043 4.378 4.340 -0.008 0.000 0.207 174 L C 2.003 178.826 176.870 -0.079 0.000 1.086 174 L CA 1.753 56.616 54.840 0.038 0.000 0.760 174 L CB -0.739 41.407 42.059 0.144 0.000 0.910 174 L HN 0.103 nan 8.230 nan 0.000 0.437 175 A N -0.425 122.273 122.820 -0.203 0.000 1.933 175 A HA -0.238 4.077 4.320 -0.008 0.000 0.218 175 A C 2.430 179.784 177.584 -0.384 0.000 1.175 175 A CA 1.667 53.350 52.037 -0.589 0.000 0.628 175 A CB -0.561 18.175 19.000 -0.440 0.000 0.814 175 A HN 0.443 nan 8.150 nan 0.000 0.444 176 R N 0.228 120.611 120.500 -0.195 0.000 2.081 176 R HA -0.171 4.165 4.340 -0.008 0.000 0.235 176 R C 2.018 178.274 176.300 -0.074 0.000 1.131 176 R CA 2.051 58.076 56.100 -0.124 0.000 0.960 176 R CB -0.487 29.747 30.300 -0.110 0.000 0.856 176 R HN 0.531 nan 8.270 nan 0.000 0.436 177 E N -0.003 120.157 120.200 -0.067 0.000 2.058 177 E HA -0.134 4.212 4.350 -0.008 0.000 0.194 177 E C 1.725 178.345 176.600 0.033 0.000 0.997 177 E CA 1.851 58.253 56.400 0.003 0.000 0.801 177 E CB -0.470 29.241 29.700 0.018 0.000 0.746 177 E HN 0.401 nan 8.360 nan 0.000 0.450 178 A N 0.926 123.711 122.820 -0.058 0.000 1.883 178 A HA -0.092 4.224 4.320 -0.008 0.000 0.217 178 A C 2.503 180.061 177.584 -0.044 0.000 1.186 178 A CA 2.436 54.444 52.037 -0.049 0.000 0.624 178 A CB -1.263 17.669 19.000 -0.115 0.000 0.822 178 A HN 0.419 nan 8.150 nan 0.000 0.444 179 A N -1.593 121.171 122.820 -0.094 0.000 1.883 179 A HA -0.194 4.122 4.320 -0.008 0.000 0.217 179 A C 2.151 179.745 177.584 0.017 0.000 1.186 179 A CA 1.820 53.827 52.037 -0.051 0.000 0.624 179 A CB -0.962 17.995 19.000 -0.071 0.000 0.822 179 A HN 0.735 nan 8.150 nan 0.000 0.444 180 Y N 0.522 120.777 120.300 -0.075 0.000 2.315 180 Y HA -0.170 4.376 4.550 -0.008 0.000 0.288 180 Y C 1.861 177.738 175.900 -0.039 0.000 1.154 180 Y CA 2.136 60.205 58.100 -0.051 0.000 1.229 180 Y CB -0.086 38.343 38.460 -0.052 0.000 0.980 180 Y HN 0.291 nan 8.280 nan 0.000 0.540 181 K N -1.214 119.192 120.400 0.010 0.000 2.374 181 K HA 0.256 4.572 4.320 -0.008 0.000 0.196 181 K C 1.100 177.660 176.600 -0.067 0.000 1.023 181 K CA 0.564 56.822 56.287 -0.049 0.000 1.103 181 K CB 0.323 32.837 32.500 0.023 0.000 0.848 181 K HN 0.421 nan 8.250 nan 0.000 0.528 182 G N 1.007 109.766 108.800 -0.068 0.000 2.229 182 G HA2 -0.239 3.717 3.960 -0.008 0.000 0.189 182 G HA3 -0.239 3.717 3.960 -0.008 0.000 0.189 182 G C 0.215 175.090 174.900 -0.041 0.000 1.000 182 G CA -0.293 44.768 45.100 -0.065 0.000 0.663 182 G HN 0.341 nan 8.290 nan 0.000 0.493 183 C N 2.541 121.828 119.300 -0.022 0.000 2.596 183 C HA 0.477 4.932 4.460 -0.008 0.000 0.414 183 C C 1.637 176.631 174.990 0.008 0.000 1.396 183 C CA 1.025 60.045 59.018 0.005 0.000 1.698 183 C CB -0.388 27.371 27.740 0.032 0.000 2.572 183 C HN 0.669 nan 8.230 nan 0.000 0.604 184 N N 3.191 121.914 118.700 0.037 0.000 2.171 184 N HA 0.170 4.905 4.740 -0.008 0.000 0.212 184 N C -0.830 174.793 175.510 0.190 0.000 1.184 184 N CA 0.015 53.112 53.050 0.078 0.000 0.888 184 N CB 0.362 38.881 38.487 0.052 0.000 1.038 184 N HN 0.380 nan 8.380 nan 0.000 0.517 185 V N 1.637 121.648 119.914 0.162 0.000 2.462 185 V HA 0.290 4.406 4.120 -0.008 0.000 0.288 185 V C -1.727 174.475 176.094 0.181 0.000 1.020 185 V CA -0.906 61.513 62.300 0.197 0.000 0.857 185 V CB 1.021 32.940 31.823 0.160 0.000 1.013 185 V HN 0.139 nan 8.190 nan 0.000 0.431 186 Y N 5.974 126.292 120.300 0.030 0.000 2.353 186 Y HA 0.684 5.229 4.550 -0.007 0.000 0.340 186 Y C -0.166 175.710 175.900 -0.040 0.000 0.972 186 Y CA -1.114 56.971 58.100 -0.025 0.000 1.157 186 Y CB 1.121 39.563 38.460 -0.030 0.000 1.157 186 Y HN 0.569 nan 8.280 nan 0.000 0.495 187 I N 6.808 127.199 120.570 -0.298 0.000 2.385 187 I HA 0.471 4.637 4.170 -0.008 0.000 0.294 187 I C -0.258 175.595 176.117 -0.441 0.000 0.988 187 I CA -0.732 60.400 61.300 -0.280 0.000 1.265 187 I CB 1.422 39.313 38.000 -0.181 0.000 1.388 187 I HN 0.470 nan 8.210 nan 0.000 0.480 188 R N 7.619 127.947 120.500 -0.288 0.000 2.451 188 R HA 0.583 4.919 4.340 -0.008 0.000 0.307 188 R C -1.212 175.072 176.300 -0.027 0.000 0.965 188 R CA -0.602 55.364 56.100 -0.224 0.000 0.865 188 R CB 1.351 31.506 30.300 -0.242 0.000 1.174 188 R HN 0.768 nan 8.270 nan 0.000 0.455 189 I N 0.833 121.400 120.570 -0.006 0.000 2.354 189 I HA 0.553 4.718 4.170 -0.008 0.000 0.292 189 I C -0.894 175.286 176.117 0.105 0.000 0.989 189 I CA -0.449 60.886 61.300 0.060 0.000 1.188 189 I CB 2.173 40.180 38.000 0.013 0.000 1.342 189 I HN 0.372 nan 8.210 nan 0.000 0.457 190 S N 3.186 118.982 115.700 0.161 0.000 2.599 190 S HA 0.760 5.226 4.470 -0.008 0.000 0.287 190 S C 0.495 175.207 174.600 0.187 0.000 1.105 190 S CA -0.242 58.050 58.200 0.152 0.000 0.899 190 S CB 1.933 65.228 63.200 0.158 0.000 1.100 190 S HN 0.922 nan 8.310 nan 0.000 0.482 191 G N 0.134 109.101 108.800 0.278 0.000 2.759 191 G HA2 0.226 4.182 3.960 -0.008 0.000 0.197 191 G HA3 0.226 4.182 3.960 -0.008 0.000 0.197 191 G C -0.180 175.044 174.900 0.540 0.000 1.067 191 G CA -0.177 45.243 45.100 0.533 0.000 0.742 191 G HN 0.783 nan 8.290 nan 0.000 0.651 192 Y N 0.139 120.586 120.300 0.245 0.000 2.634 192 Y HA 0.491 5.037 4.550 -0.008 0.000 0.300 192 Y C 1.124 177.139 175.900 0.193 0.000 0.977 192 Y CA -0.312 57.886 58.100 0.164 0.000 1.134 192 Y CB 0.169 38.655 38.460 0.043 0.000 1.161 192 Y HN 0.051 nan 8.280 nan 0.000 0.623 193 S N -1.548 114.122 115.700 -0.050 0.000 2.562 193 S HA -0.035 4.430 4.470 -0.008 0.000 0.221 193 S C 0.901 175.450 174.600 -0.086 0.000 0.975 193 S CA 0.508 58.602 58.200 -0.177 0.000 0.918 193 S CB -0.164 62.655 63.200 -0.635 0.000 0.772 193 S HN 0.583 nan 8.310 nan 0.000 0.531 194 T N 1.626 116.133 114.554 -0.078 0.000 2.855 194 T HA 0.126 4.471 4.350 -0.008 0.000 0.314 194 T C 0.461 175.187 174.700 0.044 0.000 1.077 194 T CA 0.542 62.619 62.100 -0.038 0.000 1.095 194 T CB 0.085 68.874 68.868 -0.132 0.000 0.987 194 T HN 0.489 nan 8.240 nan 0.000 0.546 195 Q N 0.527 120.377 119.800 0.083 0.000 2.301 195 Q HA -0.141 4.195 4.340 -0.008 0.000 0.163 195 Q C 0.649 176.740 176.000 0.153 0.000 0.576 195 Q CA 1.205 57.074 55.803 0.110 0.000 1.368 195 Q CB -1.943 26.851 28.738 0.093 0.000 1.325 195 Q HN 0.512 nan 8.270 nan 0.000 0.946 196 V N 1.085 121.104 119.914 0.176 0.000 3.159 196 V HA 0.084 4.200 4.120 -0.008 0.000 0.333 196 V C 1.529 177.736 176.094 0.188 0.000 1.424 196 V CA 0.739 63.160 62.300 0.203 0.000 1.125 196 V CB 0.393 32.382 31.823 0.276 0.000 1.075 196 V HN 0.294 nan 8.190 nan 0.000 0.482 197 N N 1.540 120.330 118.700 0.150 0.000 2.069 197 N HA -0.201 4.534 4.740 -0.008 0.000 0.191 197 N C 1.418 177.067 175.510 0.231 0.000 1.031 197 N CA 2.349 55.498 53.050 0.164 0.000 0.852 197 N CB 0.077 38.638 38.487 0.123 0.000 1.018 197 N HN 0.433 nan 8.380 nan 0.000 0.423 198 D N -0.199 120.306 120.400 0.174 0.000 2.123 198 D HA -0.138 4.497 4.640 -0.008 0.000 0.196 198 D C 1.873 178.266 176.300 0.156 0.000 0.992 198 D CA 1.096 55.186 54.000 0.151 0.000 0.833 198 D CB -0.361 40.506 40.800 0.112 0.000 0.954 198 D HN 0.425 nan 8.370 nan 0.000 0.455 199 Q N -0.902 118.997 119.800 0.165 0.000 2.230 199 Q HA -0.049 4.287 4.340 -0.008 0.000 0.202 199 Q C 1.771 177.868 176.000 0.162 0.000 0.963 199 Q CA 0.546 56.433 55.803 0.140 0.000 0.866 199 Q CB -0.311 28.506 28.738 0.133 0.000 0.931 199 Q HN 0.438 nan 8.270 nan 0.000 0.452 200 W N 0.644 121.954 121.300 0.017 0.000 2.378 200 W HA -0.081 4.574 4.660 -0.009 0.000 0.313 200 W C 1.461 177.986 176.519 0.010 0.000 1.197 200 W CA 1.239 58.583 57.345 -0.002 0.000 1.304 200 W CB -0.142 29.319 29.460 0.003 0.000 1.148 200 W HN 0.041 nan 8.180 nan 0.000 0.494 201 I N 0.335 121.079 120.570 0.289 0.000 2.208 201 I HA -0.326 3.839 4.170 -0.008 0.000 0.245 201 I C 2.394 178.500 176.117 -0.019 0.000 1.097 201 I CA 1.391 62.758 61.300 0.110 0.000 1.363 201 I CB -0.969 37.145 38.000 0.189 0.000 1.051 201 I HN 0.093 nan 8.210 nan 0.000 0.413 202 L N 0.884 122.119 121.223 0.020 0.000 1.989 202 L HA -0.221 4.114 4.340 -0.008 0.000 0.211 202 L C 2.699 179.539 176.870 -0.050 0.000 1.071 202 L CA 2.679 57.516 54.840 -0.006 0.000 0.749 202 L CB -1.050 41.025 42.059 0.026 0.000 0.890 202 L HN 0.427 nan 8.230 nan 0.000 0.431 203 T N -3.587 110.924 114.554 -0.070 0.000 2.951 203 T HA -0.066 4.279 4.350 -0.008 0.000 0.268 203 T C 1.771 176.386 174.700 -0.142 0.000 1.073 203 T CA 0.953 62.999 62.100 -0.089 0.000 1.134 203 T CB -0.644 68.174 68.868 -0.082 0.000 0.884 203 T HN 0.318 nan 8.240 nan 0.000 0.479 204 N N 1.682 120.231 118.700 -0.252 0.000 2.166 204 N HA 0.002 4.737 4.740 -0.008 0.000 0.186 204 N C 2.084 177.516 175.510 -0.130 0.000 1.019 204 N CA 1.007 53.894 53.050 -0.271 0.000 0.856 204 N CB -0.275 37.922 38.487 -0.484 0.000 0.993 204 N HN 0.535 nan 8.380 nan 0.000 0.426 205 R N 0.401 120.838 120.500 -0.106 0.000 2.062 205 R HA -0.009 4.326 4.340 -0.008 0.000 0.229 205 R C 2.434 178.708 176.300 -0.043 0.000 1.128 205 R CA 1.557 57.621 56.100 -0.061 0.000 0.960 205 R CB -0.367 29.895 30.300 -0.062 0.000 0.855 205 R HN 0.332 nan 8.270 nan 0.000 0.432 206 S N 1.048 116.694 115.700 -0.089 0.000 2.383 206 S HA -0.090 4.375 4.470 -0.008 0.000 0.227 206 S C 1.650 176.124 174.600 -0.210 0.000 1.026 206 S CA 1.073 59.142 58.200 -0.219 0.000 0.981 206 S CB -0.309 62.744 63.200 -0.244 0.000 0.818 206 S HN 0.218 nan 8.310 nan 0.000 0.472 207 N N 2.761 121.428 118.700 -0.054 0.000 2.149 207 N HA 0.038 4.774 4.740 -0.008 0.000 0.188 207 N C 1.937 177.445 175.510 -0.003 0.000 1.019 207 N CA 1.544 54.594 53.050 -0.000 0.000 0.857 207 N CB -0.967 37.545 38.487 0.043 0.000 0.997 207 N HN 0.630 nan 8.380 nan 0.000 0.426 208 A N 1.041 123.877 122.820 0.026 0.000 1.841 208 A HA -0.145 4.170 4.320 -0.008 0.000 0.214 208 A C 2.139 179.792 177.584 0.115 0.000 1.195 208 A CA 1.208 53.284 52.037 0.065 0.000 0.611 208 A CB -1.272 17.765 19.000 0.062 0.000 0.835 208 A HN 0.603 nan 8.150 nan 0.000 0.443 209 W N 0.281 121.542 121.300 -0.065 0.000 2.335 209 W HA -0.250 4.405 4.660 -0.008 0.000 0.311 209 W C 2.035 178.584 176.519 0.050 0.000 1.213 209 W CA 2.061 59.391 57.345 -0.026 0.000 1.274 209 W CB -0.593 28.808 29.460 -0.098 0.000 1.148 209 W HN 0.540 nan 8.180 nan 0.000 0.498 210 H N 0.307 119.234 119.070 -0.239 0.000 2.426 210 H HA -0.126 4.425 4.556 -0.007 0.000 0.298 210 H C 1.430 176.559 175.328 -0.333 0.000 1.107 210 H CA 1.668 57.491 56.048 -0.375 0.000 1.298 210 H CB -0.527 29.143 29.762 -0.154 0.000 1.377 210 H HN 0.314 nan 8.280 nan 0.000 0.519 211 N N -0.011 118.636 118.700 -0.089 0.000 2.187 211 N HA 0.067 4.802 4.740 -0.008 0.000 0.212 211 N C 0.119 175.580 175.510 -0.082 0.000 1.152 211 N CA -0.052 52.946 53.050 -0.088 0.000 0.872 211 N CB 1.327 39.759 38.487 -0.091 0.000 1.025 211 N HN 0.175 nan 8.380 nan 0.000 0.514 212 L N 1.202 122.385 121.223 -0.067 0.000 3.795 212 L HA -0.224 4.111 4.340 -0.008 0.000 0.489 212 L C -0.131 176.719 176.870 -0.033 0.000 1.259 212 L CA 0.586 55.427 54.840 0.002 0.000 0.765 212 L CB -1.690 40.314 42.059 -0.090 0.000 1.519 212 L HN 0.324 nan 8.230 nan 0.000 0.842 213 M N -2.406 117.218 119.600 0.039 0.000 2.575 213 M HA 0.582 5.058 4.480 -0.008 0.000 0.284 213 M C -0.608 175.746 176.300 0.090 0.000 1.253 213 M CA -1.028 54.302 55.300 0.051 0.000 0.861 213 M CB 1.717 34.343 32.600 0.044 0.000 1.733 213 M HN -0.073 nan 8.290 nan 0.000 0.462 214 Y N 0.913 121.313 120.300 0.166 0.000 2.457 214 Y HA 0.424 4.970 4.550 -0.006 0.000 0.341 214 Y C 0.915 176.875 175.900 0.099 0.000 1.240 214 Y CA 0.607 58.785 58.100 0.130 0.000 1.437 214 Y CB 0.835 39.353 38.460 0.097 0.000 1.328 214 Y HN 0.715 nan 8.280 nan 0.000 0.588 215 T N -0.744 113.942 114.554 0.221 0.000 2.841 215 T HA 0.758 5.103 4.350 -0.008 0.000 0.283 215 T C -1.237 173.496 174.700 0.056 0.000 1.000 215 T CA -0.881 61.297 62.100 0.130 0.000 0.977 215 T CB 1.264 70.173 68.868 0.069 0.000 0.979 215 T HN 0.333 nan 8.240 nan 0.000 0.446 216 V N 2.551 122.464 119.914 -0.001 0.000 2.525 216 V HA 0.689 4.805 4.120 -0.008 0.000 0.299 216 V C -0.430 175.624 176.094 -0.067 0.000 1.034 216 V CA -0.668 61.611 62.300 -0.035 0.000 0.863 216 V CB 1.724 33.525 31.823 -0.037 0.000 0.999 216 V HN 1.137 nan 8.190 nan 0.000 0.423 217 S N 3.123 118.799 115.700 -0.040 0.000 2.541 217 S HA 0.811 5.277 4.470 -0.008 0.000 0.280 217 S C -0.953 173.812 174.600 0.274 0.000 1.112 217 S CA -0.643 57.571 58.200 0.023 0.000 0.925 217 S CB 2.323 65.344 63.200 -0.298 0.000 1.067 217 S HN 0.629 nan 8.310 nan 0.000 0.479 218 V N 2.436 122.558 119.914 0.348 0.000 2.925 218 V HA 0.713 4.828 4.120 -0.008 0.000 0.311 218 V C -1.540 174.694 176.094 0.234 0.000 1.104 218 V CA -0.670 61.793 62.300 0.272 0.000 0.954 218 V CB 2.371 34.251 31.823 0.095 0.000 1.022 218 V HN 0.909 nan 8.190 nan 0.000 0.427 219 N N 3.524 122.257 118.700 0.054 0.000 2.269 219 N HA 0.544 5.279 4.740 -0.008 0.000 0.304 219 N C -0.945 174.616 175.510 0.084 0.000 1.072 219 N CA -0.564 52.469 53.050 -0.028 0.000 0.802 219 N CB 1.755 40.042 38.487 -0.333 0.000 1.348 219 N HN 0.708 nan 8.380 nan 0.000 0.484 220 L N 2.691 124.024 121.223 0.183 0.000 2.543 220 L HA 0.131 4.466 4.340 -0.008 0.000 0.285 220 L C 1.330 178.335 176.870 0.225 0.000 1.236 220 L CA 0.589 55.588 54.840 0.264 0.000 0.871 220 L CB 0.297 42.590 42.059 0.390 0.000 1.121 220 L HN 0.845 nan 8.230 nan 0.000 0.501 221 A N 3.258 126.166 122.820 0.147 0.000 1.969 221 A HA 0.393 4.709 4.320 -0.008 0.000 0.218 221 A C 1.003 178.661 177.584 0.124 0.000 1.169 221 A CA 1.381 53.452 52.037 0.056 0.000 0.635 221 A CB -0.761 18.159 19.000 -0.133 0.000 0.810 221 A HN 1.142 nan 8.150 nan 0.000 0.445 222 G N -3.527 105.408 108.800 0.225 0.000 2.320 222 G HA2 0.392 4.347 3.960 -0.008 0.000 0.297 222 G HA3 0.392 4.347 3.960 -0.008 0.000 0.297 222 G C -0.366 174.589 174.900 0.092 0.000 1.344 222 G CA 0.129 45.194 45.100 -0.059 0.000 0.851 222 G HN 0.912 nan 8.290 nan 0.000 0.567 223 Y N -1.998 118.241 120.300 -0.103 0.000 2.922 223 Y HA 0.360 4.905 4.550 -0.008 0.000 0.294 223 Y C 0.739 176.655 175.900 0.026 0.000 0.979 223 Y CA 0.392 58.537 58.100 0.075 0.000 1.228 223 Y CB 0.263 38.776 38.460 0.088 0.000 1.425 223 Y HN 0.449 nan 8.280 nan 0.000 0.588 224 D N -0.882 119.361 120.400 -0.262 0.000 2.501 224 D HA 0.165 4.800 4.640 -0.008 0.000 0.224 224 D C 0.172 176.457 176.300 -0.024 0.000 1.202 224 D CA -0.072 53.871 54.000 -0.095 0.000 0.829 224 D CB -0.321 40.372 40.800 -0.179 0.000 1.023 224 D HN 0.166 nan 8.370 nan 0.000 0.499 225 N N -1.079 117.681 118.700 0.100 0.000 2.900 225 N HA -0.169 4.567 4.740 -0.008 0.000 0.240 225 N C 0.614 176.250 175.510 0.211 0.000 0.953 225 N CA 1.188 54.385 53.050 0.245 0.000 0.950 225 N CB -1.133 37.438 38.487 0.140 0.000 1.102 225 N HN 0.332 nan 8.380 nan 0.000 0.593 226 V N -1.752 118.183 119.914 0.037 0.000 3.001 226 V HA 0.337 4.453 4.120 -0.008 0.000 0.228 226 V C 0.223 176.340 176.094 0.038 0.000 1.204 226 V CA 0.398 62.732 62.300 0.057 0.000 1.247 226 V CB 0.153 31.993 31.823 0.028 0.000 1.093 226 V HN 0.131 nan 8.190 nan 0.000 0.504 227 F N 0.585 120.290 119.950 -0.408 0.000 2.388 227 F HA 0.563 5.086 4.527 -0.006 0.000 0.358 227 F C -0.392 174.933 175.800 -0.793 0.000 1.122 227 F CA -0.936 56.792 58.000 -0.454 0.000 1.056 227 F CB 1.311 40.011 39.000 -0.500 0.000 1.155 227 F HN 0.110 nan 8.300 nan 0.000 0.461 228 Y N 5.483 125.306 120.300 -0.795 0.000 2.713 228 Y HA 0.244 4.790 4.550 -0.007 0.000 0.269 228 Y C -0.561 174.730 175.900 -1.016 0.000 1.106 228 Y CA -0.268 57.392 58.100 -0.733 0.000 1.174 228 Y CB -0.102 38.016 38.460 -0.570 0.000 1.186 228 Y HN 0.539 nan 8.280 nan 0.000 0.555 229 Y N -1.617 117.969 120.300 -1.189 0.000 2.734 229 Y HA 0.219 4.765 4.550 -0.008 0.000 0.278 229 Y C 0.559 176.261 175.900 -0.329 0.000 1.108 229 Y CA -0.495 57.166 58.100 -0.732 0.000 1.211 229 Y CB -0.124 37.861 38.460 -0.792 0.000 1.182 229 Y HN 0.164 nan 8.280 nan 0.000 0.547 230 F N -0.493 119.446 119.950 -0.017 0.000 2.776 230 F HA 0.277 4.800 4.527 -0.008 0.000 0.300 230 F C 1.801 177.610 175.800 0.015 0.000 1.116 230 F CA -0.679 57.377 58.000 0.093 0.000 1.375 230 F CB -0.479 38.597 39.000 0.127 0.000 1.109 230 F HN 0.015 nan 8.300 nan 0.000 0.585 231 G N 0.895 109.773 108.800 0.131 0.000 2.414 231 G HA2 0.275 4.231 3.960 -0.008 0.000 0.236 231 G HA3 0.275 4.231 3.960 -0.008 0.000 0.236 231 G C -0.100 174.818 174.900 0.030 0.000 1.293 231 G CA -0.074 45.060 45.100 0.057 0.000 0.869 231 G HN 0.054 nan 8.290 nan 0.000 0.556 232 E N -0.283 119.900 120.200 -0.028 0.000 2.383 232 E HA 0.611 4.957 4.350 -0.008 0.000 0.275 232 E C -0.380 176.280 176.600 0.100 0.000 0.918 232 E CA -0.684 55.705 56.400 -0.018 0.000 0.764 232 E CB 2.386 31.905 29.700 -0.302 0.000 1.252 232 E HN 0.708 nan 8.360 nan 0.000 0.449 233 G N 1.196 110.100 108.800 0.173 0.000 2.733 233 G HA2 0.459 4.414 3.960 -0.008 0.000 0.289 233 G HA3 0.459 4.414 3.960 -0.008 0.000 0.289 233 G C -1.284 173.722 174.900 0.177 0.000 1.473 233 G CA -0.341 44.863 45.100 0.173 0.000 1.123 233 G HN 0.230 nan 8.290 nan 0.000 0.544 234 Q N 2.285 122.193 119.800 0.179 0.000 2.271 234 Q HA 0.559 4.894 4.340 -0.008 0.000 0.268 234 Q C -1.413 174.590 176.000 0.005 0.000 1.021 234 Q CA -0.702 55.151 55.803 0.084 0.000 0.802 234 Q CB 2.134 30.917 28.738 0.075 0.000 1.282 234 Q HN 0.545 nan 8.270 nan 0.000 0.431 235 I N 3.194 123.764 120.570 -0.001 0.000 2.389 235 I HA 0.434 4.600 4.170 -0.008 0.000 0.288 235 I C -0.712 175.419 176.117 0.023 0.000 0.999 235 I CA -0.750 60.552 61.300 0.004 0.000 1.129 235 I CB 1.532 39.524 38.000 -0.013 0.000 1.288 235 I HN 0.598 nan 8.210 nan 0.000 0.444 236 C N 4.781 124.108 119.300 0.044 0.000 2.382 236 C HA 0.423 4.878 4.460 -0.008 0.000 0.327 236 C C 0.563 175.590 174.990 0.061 0.000 1.250 236 C CA -0.699 58.335 59.018 0.026 0.000 1.707 236 C CB 0.999 28.733 27.740 -0.011 0.000 2.272 236 C HN 0.694 nan 8.230 nan 0.000 0.506 237 N N 0.637 119.306 118.700 -0.051 0.000 2.354 237 N HA 0.210 4.945 4.740 -0.008 0.000 0.246 237 N C 0.663 175.964 175.510 -0.348 0.000 1.285 237 N CA -0.703 52.171 53.050 -0.294 0.000 0.925 237 N CB 0.265 38.538 38.487 -0.357 0.000 1.174 237 N HN 0.604 nan 8.380 nan 0.000 0.478 238 F N -0.804 118.889 119.950 -0.429 0.000 2.699 238 F HA 0.144 4.666 4.527 -0.008 0.000 0.298 238 F C 1.226 177.099 175.800 0.121 0.000 1.154 238 F CA 0.084 57.952 58.000 -0.220 0.000 1.457 238 F CB -0.436 38.352 39.000 -0.353 0.000 1.106 238 F HN 0.400 nan 8.300 nan 0.000 0.585 239 D N -0.510 119.844 120.400 -0.076 0.000 2.340 239 D HA 0.198 4.833 4.640 -0.008 0.000 0.217 239 D C 1.866 178.220 176.300 0.092 0.000 1.081 239 D CA 0.434 54.572 54.000 0.229 0.000 0.842 239 D CB -0.051 40.761 40.800 0.019 0.000 0.934 239 D HN 0.410 nan 8.370 nan 0.000 0.511 240 G N -0.198 108.644 108.800 0.071 0.000 2.176 240 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.253 240 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.253 240 G C 0.408 175.261 174.900 -0.077 0.000 0.979 240 G CA 0.330 45.436 45.100 0.011 0.000 0.641 240 G HN 0.450 nan 8.290 nan 0.000 0.530 241 T N 2.363 116.850 114.554 -0.112 0.000 2.870 241 T HA 0.452 4.798 4.350 -0.008 0.000 0.300 241 T C 0.667 175.325 174.700 -0.070 0.000 0.989 241 T CA 0.738 62.776 62.100 -0.103 0.000 1.139 241 T CB 1.164 69.961 68.868 -0.119 0.000 0.920 241 T HN 0.227 nan 8.240 nan 0.000 0.537 242 T N 4.981 119.504 114.554 -0.050 0.000 2.751 242 T HA 0.157 4.502 4.350 -0.008 0.000 0.290 242 T C 1.548 176.234 174.700 -0.022 0.000 0.919 242 T CA -0.250 61.833 62.100 -0.028 0.000 1.136 242 T CB 0.105 68.963 68.868 -0.017 0.000 0.875 242 T HN 0.419 nan 8.240 nan 0.000 0.532 243 L N 3.550 124.768 121.223 -0.009 0.000 2.127 243 L HA 0.162 4.498 4.340 -0.008 0.000 0.203 243 L C 0.418 177.285 176.870 -0.005 0.000 1.080 243 L CA 0.592 55.433 54.840 0.000 0.000 0.768 243 L CB 0.156 42.234 42.059 0.031 0.000 0.924 243 L HN 0.377 nan 8.230 nan 0.000 0.444 244 V N -0.362 119.546 119.914 -0.009 0.000 2.686 244 V HA 0.375 4.490 4.120 -0.008 0.000 0.306 244 V C -1.004 175.079 176.094 -0.018 0.000 1.065 244 V CA -0.620 61.666 62.300 -0.023 0.000 0.894 244 V CB 1.826 33.630 31.823 -0.033 0.000 1.004 244 V HN 0.099 nan 8.190 nan 0.000 0.424 245 Q N 2.547 122.325 119.800 -0.038 0.000 2.309 245 Q HA 0.665 5.000 4.340 -0.008 0.000 0.270 245 Q C 0.080 176.022 176.000 -0.097 0.000 1.023 245 Q CA -0.043 55.748 55.803 -0.019 0.000 0.758 245 Q CB 1.849 30.591 28.738 0.006 0.000 1.247 245 Q HN 1.011 nan 8.270 nan 0.000 0.455 246 G N 2.856 111.628 108.800 -0.047 0.000 2.554 246 G HA2 0.100 4.055 3.960 -0.008 0.000 0.238 246 G HA3 0.100 4.055 3.960 -0.008 0.000 0.238 246 G C -0.426 174.407 174.900 -0.112 0.000 1.259 246 G CA -0.282 44.766 45.100 -0.087 0.000 0.843 246 G HN 0.671 nan 8.290 nan 0.000 0.582 247 H N 0.428 119.546 119.070 0.081 0.000 2.607 247 H HA 0.181 4.732 4.556 -0.009 0.000 0.367 247 H C 0.431 175.817 175.328 0.097 0.000 1.181 247 H CA 0.236 56.337 56.048 0.089 0.000 1.402 247 H CB 0.847 30.661 29.762 0.086 0.000 1.474 247 H HN 0.333 nan 8.280 nan 0.000 0.596 248 R N 2.649 123.297 120.500 0.248 0.000 2.235 248 R HA 0.275 4.610 4.340 -0.008 0.000 0.338 248 R C -0.310 176.128 176.300 0.230 0.000 1.087 248 R CA -0.374 55.844 56.100 0.197 0.000 0.948 248 R CB 0.197 30.621 30.300 0.206 0.000 1.099 248 R HN 0.529 nan 8.270 nan 0.000 0.483 249 N N 3.189 121.945 118.700 0.092 0.000 2.264 249 N HA 0.333 5.069 4.740 -0.008 0.000 0.288 249 N C -2.845 172.550 175.510 -0.191 0.000 1.094 249 N CA -1.767 51.260 53.050 -0.040 0.000 0.817 249 N CB 2.753 41.296 38.487 0.093 0.000 1.604 249 N HN 0.188 nan 8.380 nan 0.000 0.473 250 P HA 0.012 nan 4.420 nan 0.000 0.268 250 P C -0.281 176.946 177.300 -0.123 0.000 1.205 250 P CA 0.473 63.330 63.100 -0.405 0.000 0.771 250 P CB 0.375 31.750 31.700 -0.541 0.000 0.858 251 W N -1.332 119.914 121.300 -0.090 0.000 2.062 251 W HA -0.205 4.453 4.660 -0.004 0.000 0.257 251 W C 0.583 177.116 176.519 0.024 0.000 1.024 251 W CA 0.717 58.052 57.345 -0.017 0.000 0.471 251 W CB -1.997 27.444 29.460 -0.033 0.000 2.039 251 W HN 0.402 nan 8.180 nan 0.000 1.321 252 E N 1.652 121.960 120.200 0.180 0.000 2.465 252 E HA 0.100 4.445 4.350 -0.008 0.000 0.260 252 E C 0.362 177.036 176.600 0.123 0.000 0.980 252 E CA 0.172 56.662 56.400 0.150 0.000 0.927 252 E CB 0.288 30.057 29.700 0.114 0.000 0.934 252 E HN 0.010 nan 8.360 nan 0.000 0.459 253 I N 6.058 126.700 120.570 0.119 0.000 2.307 253 I HA 0.146 4.312 4.170 -0.008 0.000 0.289 253 I C -0.379 175.719 176.117 -0.031 0.000 1.021 253 I CA -0.648 60.670 61.300 0.029 0.000 1.224 253 I CB 0.893 38.922 38.000 0.048 0.000 1.376 253 I HN 0.292 nan 8.210 nan 0.000 0.470 254 V N 6.693 126.568 119.914 -0.065 0.000 2.385 254 V HA 0.405 4.521 4.120 -0.008 0.000 0.269 254 V C 0.670 176.676 176.094 -0.147 0.000 1.043 254 V CA -0.258 61.999 62.300 -0.071 0.000 0.906 254 V CB 1.221 33.025 31.823 -0.032 0.000 0.995 254 V HN 0.908 nan 8.190 nan 0.000 0.467 255 T N 1.670 116.126 114.554 -0.163 0.000 2.924 255 T HA 0.938 5.283 4.350 -0.008 0.000 0.291 255 T C -0.156 174.457 174.700 -0.144 0.000 1.045 255 T CA -0.456 61.511 62.100 -0.221 0.000 1.015 255 T CB 2.262 70.914 68.868 -0.361 0.000 1.103 255 T HN 1.089 nan 8.240 nan 0.000 0.496 256 G N 0.176 108.873 108.800 -0.173 0.000 2.616 256 G HA2 0.488 4.443 3.960 -0.008 0.000 0.294 256 G HA3 0.488 4.443 3.960 -0.008 0.000 0.294 256 G C -1.875 172.873 174.900 -0.254 0.000 1.489 256 G CA -0.833 44.174 45.100 -0.155 0.000 0.836 256 G HN 0.841 nan 8.290 nan 0.000 0.527 257 E N 0.191 120.253 120.200 -0.229 0.000 2.249 257 E HA 0.585 4.931 4.350 -0.008 0.000 0.280 257 E C -0.110 176.162 176.600 -0.547 0.000 1.016 257 E CA -0.550 55.609 56.400 -0.402 0.000 0.830 257 E CB 0.883 30.433 29.700 -0.249 0.000 1.081 257 E HN 0.278 nan 8.360 nan 0.000 0.395 258 I N 4.797 124.773 120.570 -0.990 0.000 2.474 258 I HA 0.220 4.386 4.170 -0.008 0.000 0.294 258 I C -0.862 174.629 176.117 -1.045 0.000 1.005 258 I CA -0.717 59.890 61.300 -1.155 0.000 1.113 258 I CB 1.213 38.310 38.000 -1.504 0.000 1.289 258 I HN 0.633 nan 8.210 nan 0.000 0.436 259 Y N 6.145 126.174 120.300 -0.452 0.000 2.863 259 Y HA 0.306 4.852 4.550 -0.008 0.000 0.348 259 Y C -1.738 174.237 175.900 0.125 0.000 1.028 259 Y CA -1.680 56.393 58.100 -0.045 0.000 1.213 259 Y CB 0.726 39.247 38.460 0.102 0.000 1.120 259 Y HN 0.413 nan 8.280 nan 0.000 0.598 260 P HA -0.237 nan 4.420 nan 0.000 0.216 260 P C 1.690 179.062 177.300 0.119 0.000 1.150 260 P CA 1.380 64.593 63.100 0.190 0.000 0.843 260 P CB 0.507 32.282 31.700 0.125 0.000 0.787 261 K N -0.505 119.950 120.400 0.092 0.000 2.209 261 K HA -0.045 4.270 4.320 -0.008 0.000 0.204 261 K C 1.977 178.545 176.600 -0.053 0.000 1.048 261 K CA 1.422 57.717 56.287 0.013 0.000 0.940 261 K CB -0.976 31.542 32.500 0.030 0.000 0.729 261 K HN 0.073 nan 8.250 nan 0.000 0.451 262 M N -0.620 118.991 119.600 0.018 0.000 2.117 262 M HA -0.120 4.355 4.480 -0.008 0.000 0.262 262 M C 2.151 178.079 176.300 -0.620 0.000 1.065 262 M CA 1.696 56.929 55.300 -0.112 0.000 1.114 262 M CB -0.344 32.366 32.600 0.184 0.000 1.361 262 M HN 0.257 nan 8.290 nan 0.000 0.408 263 A N 0.509 122.950 122.820 -0.631 0.000 1.877 263 A HA -0.188 4.128 4.320 -0.008 0.000 0.216 263 A C 1.678 178.889 177.584 -0.622 0.000 1.186 263 A CA 1.999 53.439 52.037 -0.995 0.000 0.620 263 A CB -0.752 17.997 19.000 -0.417 0.000 0.822 263 A HN 0.381 nan 8.150 nan 0.000 0.443 264 D N 0.362 120.559 120.400 -0.338 0.000 2.104 264 D HA -0.149 4.486 4.640 -0.008 0.000 0.194 264 D C 1.615 177.731 176.300 -0.307 0.000 0.994 264 D CA 1.434 55.282 54.000 -0.253 0.000 0.830 264 D CB -0.425 40.285 40.800 -0.151 0.000 0.959 264 D HN 0.379 nan 8.370 nan 0.000 0.452 265 N N 0.491 118.990 118.700 -0.336 0.000 2.188 265 N HA -0.061 4.675 4.740 -0.008 0.000 0.184 265 N C 1.715 176.940 175.510 -0.476 0.000 1.018 265 N CA 1.121 53.980 53.050 -0.318 0.000 0.858 265 N CB -0.374 37.970 38.487 -0.238 0.000 0.989 265 N HN 0.137 nan 8.380 nan 0.000 0.426 266 A N 1.491 123.836 122.820 -0.791 0.000 1.883 266 A HA -0.125 4.190 4.320 -0.008 0.000 0.217 266 A C 2.235 179.401 177.584 -0.697 0.000 1.186 266 A CA 1.303 52.589 52.037 -1.252 0.000 0.624 266 A CB -0.465 17.474 19.000 -1.769 0.000 0.822 266 A HN 0.234 nan 8.150 nan 0.000 0.444 267 R N -0.609 119.602 120.500 -0.482 0.000 2.120 267 R HA -0.003 4.332 4.340 -0.008 0.000 0.234 267 R C 1.884 178.066 176.300 -0.198 0.000 1.123 267 R CA 1.348 57.295 56.100 -0.255 0.000 0.975 267 R CB -0.386 29.786 30.300 -0.212 0.000 0.866 267 R HN 0.522 nan 8.270 nan 0.000 0.446 268 L N -0.735 120.355 121.223 -0.222 0.000 2.270 268 L HA -0.005 4.331 4.340 -0.008 0.000 0.210 268 L C 1.731 178.512 176.870 -0.149 0.000 1.104 268 L CA 0.893 55.624 54.840 -0.181 0.000 0.804 268 L CB 0.062 42.025 42.059 -0.161 0.000 0.937 268 L HN 0.102 nan 8.230 nan 0.000 0.450 269 S N -2.382 113.244 115.700 -0.123 0.000 2.527 269 S HA 0.073 4.539 4.470 -0.008 0.000 0.227 269 S C 0.136 174.844 174.600 0.181 0.000 1.059 269 S CA -0.431 57.767 58.200 -0.004 0.000 0.919 269 S CB 0.163 63.369 63.200 0.009 0.000 0.805 269 S HN 0.185 nan 8.310 nan 0.000 0.500 270 W N 2.423 123.696 121.300 -0.045 0.000 2.170 270 W HA 0.554 5.210 4.660 -0.007 0.000 0.336 270 W C 1.304 177.823 176.519 0.001 0.000 1.283 270 W CA -0.761 56.586 57.345 0.002 0.000 1.224 270 W CB -0.212 29.271 29.460 0.039 0.000 1.132 270 W HN 0.229 nan 8.180 nan 0.000 0.571 271 G N 1.204 110.132 108.800 0.214 0.000 2.598 271 G HA2 -0.010 3.946 3.960 -0.008 0.000 0.225 271 G HA3 -0.010 3.946 3.960 -0.008 0.000 0.225 271 G C 1.166 176.165 174.900 0.166 0.000 1.631 271 G CA -0.160 45.038 45.100 0.163 0.000 0.821 271 G HN 0.405 nan 8.290 nan 0.000 0.610 272 L N 0.781 122.065 121.223 0.101 0.000 2.127 272 L HA -0.061 4.274 4.340 -0.008 0.000 0.211 272 L C 2.620 179.567 176.870 0.127 0.000 1.089 272 L CA 1.230 56.125 54.840 0.092 0.000 0.757 272 L CB -0.312 41.772 42.059 0.043 0.000 0.899 272 L HN 0.227 nan 8.230 nan 0.000 0.434 273 E N -0.825 119.454 120.200 0.131 0.000 2.482 273 E HA -0.070 4.276 4.350 -0.008 0.000 0.196 273 E C 0.807 177.511 176.600 0.174 0.000 1.047 273 E CA 0.105 56.641 56.400 0.226 0.000 0.869 273 E CB -0.185 29.649 29.700 0.223 0.000 0.836 273 E HN 0.189 nan 8.360 nan 0.000 0.520 274 N N 1.154 119.974 118.700 0.200 0.000 3.303 274 N HA 0.061 4.797 4.740 -0.008 0.000 0.304 274 N C -0.282 175.310 175.510 0.137 0.000 1.302 274 N CA 0.003 53.159 53.050 0.177 0.000 1.213 274 N CB -0.245 38.367 38.487 0.207 0.000 1.481 274 N HN 0.181 nan 8.380 nan 0.000 0.546 275 N N 0.411 119.117 118.700 0.010 0.000 2.223 275 N HA -0.098 4.638 4.740 -0.008 0.000 0.185 275 N C 1.765 177.287 175.510 0.020 0.000 1.016 275 N CA 0.667 53.713 53.050 -0.006 0.000 0.863 275 N CB 0.307 38.725 38.487 -0.116 0.000 0.983 275 N HN 0.447 nan 8.380 nan 0.000 0.429 276 I N -0.380 120.198 120.570 0.013 0.000 2.394 276 I HA -0.286 3.880 4.170 -0.008 0.000 0.251 276 I C 1.865 178.065 176.117 0.139 0.000 1.136 276 I CA 1.164 62.489 61.300 0.042 0.000 1.425 276 I CB 0.011 38.021 38.000 0.018 0.000 1.079 276 I HN 0.191 nan 8.210 nan 0.000 0.425 277 Y N 1.825 122.175 120.300 0.082 0.000 2.220 277 Y HA -0.189 4.357 4.550 -0.008 0.000 0.291 277 Y C 2.311 178.373 175.900 0.271 0.000 1.129 277 Y CA 1.629 59.828 58.100 0.165 0.000 1.161 277 Y CB -0.360 38.156 38.460 0.093 0.000 0.997 277 Y HN 0.214 nan 8.280 nan 0.000 0.522 278 N N 0.668 119.518 118.700 0.250 0.000 2.205 278 N HA -0.188 4.547 4.740 -0.008 0.000 0.186 278 N C 1.874 177.411 175.510 0.044 0.000 1.015 278 N CA 1.347 54.497 53.050 0.167 0.000 0.862 278 N CB -0.679 37.901 38.487 0.156 0.000 0.986 278 N HN 0.414 nan 8.380 nan 0.000 0.429 279 L N 0.724 121.956 121.223 0.014 0.000 2.081 279 L HA -0.069 4.267 4.340 -0.008 0.000 0.212 279 L C 1.741 178.557 176.870 -0.091 0.000 1.080 279 L CA 1.857 56.674 54.840 -0.038 0.000 0.754 279 L CB -0.797 41.232 42.059 -0.049 0.000 0.893 279 L HN 0.167 nan 8.230 nan 0.000 0.433 280 G N -3.338 105.369 108.800 -0.156 0.000 3.126 280 G HA2 0.058 4.014 3.960 -0.008 0.000 0.224 280 G HA3 0.058 4.014 3.960 -0.008 0.000 0.224 280 G C -0.505 174.029 174.900 -0.608 0.000 1.142 280 G CA 0.005 44.884 45.100 -0.367 0.000 0.759 280 G HN 0.591 nan 8.290 nan 0.000 0.550 281 H N 0.083 119.096 119.070 -0.094 0.000 2.490 281 H HA 0.315 4.866 4.556 -0.008 0.000 0.230 281 H C -0.313 175.043 175.328 0.046 0.000 1.417 281 H CA -0.788 55.275 56.048 0.024 0.000 1.449 281 H CB 0.287 29.917 29.762 -0.220 0.000 1.649 281 H HN 0.082 nan 8.280 nan 0.000 0.519 282 R N 1.053 121.591 120.500 0.063 0.000 2.351 282 R HA 0.397 4.732 4.340 -0.008 0.000 0.318 282 R C 0.495 176.768 176.300 -0.046 0.000 1.055 282 R CA 0.172 56.268 56.100 -0.007 0.000 0.968 282 R CB 0.414 30.694 30.300 -0.032 0.000 0.974 282 R HN 0.740 nan 8.270 nan 0.000 0.439 283 G N 3.292 112.004 108.800 -0.148 0.000 2.392 283 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.290 283 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.290 283 G C 0.129 174.949 174.900 -0.133 0.000 1.032 283 G CA 0.313 45.284 45.100 -0.214 0.000 1.269 283 G HN 0.888 nan 8.290 nan 0.000 0.511 284 Y N -1.676 118.672 120.300 0.079 0.000 2.561 284 Y HA 0.334 4.879 4.550 -0.008 0.000 0.291 284 Y C 2.050 177.983 175.900 0.055 0.000 1.141 284 Y CA 0.656 58.804 58.100 0.081 0.000 1.303 284 Y CB -0.324 38.218 38.460 0.136 0.000 1.015 284 Y HN 0.221 nan 8.280 nan 0.000 0.547 285 V N 0.210 120.153 119.914 0.049 0.000 2.535 285 V HA -0.032 4.084 4.120 -0.008 0.000 0.246 285 V C 2.429 178.545 176.094 0.036 0.000 1.045 285 V CA 1.490 63.840 62.300 0.083 0.000 1.058 285 V CB -0.464 31.369 31.823 0.017 0.000 0.689 285 V HN 0.551 nan 8.190 nan 0.000 0.461 286 A N -0.598 122.218 122.820 -0.007 0.000 1.901 286 A HA 0.121 4.436 4.320 -0.008 0.000 0.210 286 A C 1.414 178.999 177.584 0.003 0.000 1.208 286 A CA 0.417 52.451 52.037 -0.005 0.000 0.644 286 A CB 0.008 18.993 19.000 -0.024 0.000 0.863 286 A HN 0.390 nan 8.150 nan 0.000 0.454 287 K N 1.048 121.447 120.400 -0.002 0.000 2.201 287 K HA 0.379 4.695 4.320 -0.008 0.000 0.278 287 K C -2.871 173.747 176.600 0.030 0.000 1.027 287 K CA -2.515 53.771 56.287 -0.001 0.000 0.909 287 K CB 0.905 33.387 32.500 -0.030 0.000 1.062 287 K HN -0.026 nan 8.250 nan 0.000 0.465 288 P HA 0.009 nan 4.420 nan 0.000 0.259 288 P C 0.283 177.620 177.300 0.061 0.000 1.211 288 P CA 0.848 63.976 63.100 0.047 0.000 0.810 288 P CB 0.527 32.244 31.700 0.029 0.000 0.815 289 G N 2.858 111.731 108.800 0.122 0.000 2.320 289 G HA2 -0.037 3.918 3.960 -0.008 0.000 0.242 289 G HA3 -0.037 3.918 3.960 -0.008 0.000 0.242 289 G C 0.458 175.495 174.900 0.228 0.000 1.033 289 G CA 0.196 45.400 45.100 0.173 0.000 0.620 289 G HN 1.041 nan 8.290 nan 0.000 0.517 290 G N -0.882 107.975 108.800 0.095 0.000 2.674 290 G HA2 0.447 4.402 3.960 -0.008 0.000 0.686 290 G HA3 0.447 4.402 3.960 -0.008 0.000 0.686 290 G C -0.628 174.125 174.900 -0.246 0.000 1.195 290 G CA 0.669 45.788 45.100 0.032 0.000 0.776 290 G HN 1.523 nan 8.290 nan 0.000 0.654 291 E N -0.133 119.950 120.200 -0.196 0.000 2.354 291 E HA 0.560 4.905 4.350 -0.008 0.000 0.269 291 E C 0.840 177.292 176.600 -0.245 0.000 1.036 291 E CA -0.235 56.005 56.400 -0.266 0.000 0.876 291 E CB 0.332 29.956 29.700 -0.126 0.000 1.009 291 E HN 0.578 nan 8.360 nan 0.000 0.416 292 H N 2.346 121.375 119.070 -0.069 0.000 2.487 292 H HA 0.276 4.827 4.556 -0.008 0.000 0.290 292 H C -0.806 174.459 175.328 -0.105 0.000 1.081 292 H CA -0.290 55.683 56.048 -0.124 0.000 1.116 292 H CB 0.524 30.206 29.762 -0.133 0.000 1.560 292 H HN 0.306 nan 8.280 nan 0.000 0.548 293 D N 0.223 120.617 120.400 -0.010 0.000 2.375 293 D HA 0.288 4.924 4.640 -0.008 0.000 0.241 293 D C 0.421 176.699 176.300 -0.036 0.000 1.361 293 D CA -0.389 53.594 54.000 -0.027 0.000 0.995 293 D CB 0.832 41.618 40.800 -0.023 0.000 1.312 293 D HN 0.160 nan 8.370 nan 0.000 0.576 294 A N 2.598 125.394 122.820 -0.039 0.000 2.119 294 A HA 0.475 4.791 4.320 -0.008 0.000 0.216 294 A C 1.645 179.215 177.584 -0.023 0.000 1.152 294 A CA 0.670 52.689 52.037 -0.030 0.000 0.708 294 A CB -0.367 18.616 19.000 -0.028 0.000 0.805 294 A HN 1.345 nan 8.150 nan 0.000 0.460 295 G N -0.660 108.123 108.800 -0.028 0.000 2.248 295 G HA2 -0.154 3.802 3.960 -0.008 0.000 0.252 295 G HA3 -0.154 3.802 3.960 -0.008 0.000 0.252 295 G C -0.203 174.689 174.900 -0.013 0.000 1.085 295 G CA 0.042 45.129 45.100 -0.021 0.000 0.845 295 G HN 0.449 nan 8.290 nan 0.000 0.494 296 L N 1.674 122.879 121.223 -0.031 0.000 2.282 296 L HA 0.276 4.611 4.340 -0.008 0.000 0.287 296 L C 2.148 178.994 176.870 -0.039 0.000 1.075 296 L CA -0.025 54.805 54.840 -0.016 0.000 0.839 296 L CB 0.597 42.624 42.059 -0.053 0.000 1.219 296 L HN 0.476 nan 8.230 nan 0.000 0.434 297 T N -0.844 113.722 114.554 0.019 0.000 2.803 297 T HA -0.290 4.056 4.350 -0.008 0.000 0.269 297 T C 1.663 176.385 174.700 0.037 0.000 1.052 297 T CA 1.676 63.785 62.100 0.014 0.000 1.136 297 T CB -0.457 68.423 68.868 0.020 0.000 0.864 297 T HN 0.656 nan 8.240 nan 0.000 0.467 298 Y N 1.693 121.990 120.300 -0.005 0.000 2.314 298 Y HA 0.158 4.703 4.550 -0.008 0.000 0.293 298 Y C 2.057 178.014 175.900 0.095 0.000 1.129 298 Y CA 0.130 58.254 58.100 0.040 0.000 1.201 298 Y CB -0.502 37.999 38.460 0.070 0.000 0.999 298 Y HN 0.087 nan 8.280 nan 0.000 0.541 299 I N 1.350 121.516 120.570 -0.674 0.000 2.179 299 I HA -0.230 3.935 4.170 -0.008 0.000 0.242 299 I C 2.209 178.190 176.117 -0.226 0.000 1.088 299 I CA 1.526 62.475 61.300 -0.585 0.000 1.357 299 I CB -1.097 36.587 38.000 -0.528 0.000 1.051 299 I HN 0.307 nan 8.210 nan 0.000 0.409 300 K N 0.623 120.934 120.400 -0.149 0.000 2.057 300 K HA -0.194 4.121 4.320 -0.008 0.000 0.207 300 K C 1.783 178.367 176.600 -0.028 0.000 1.049 300 K CA 1.639 57.882 56.287 -0.075 0.000 0.931 300 K CB -0.131 32.336 32.500 -0.056 0.000 0.714 300 K HN 0.240 nan 8.250 nan 0.000 0.440 301 D N 0.768 121.172 120.400 0.007 0.000 2.084 301 D HA -0.158 4.478 4.640 -0.008 0.000 0.194 301 D C 1.815 178.177 176.300 0.103 0.000 0.990 301 D CA 0.837 54.870 54.000 0.056 0.000 0.826 301 D CB -0.292 40.549 40.800 0.069 0.000 0.971 301 D HN -0.023 nan 8.370 nan 0.000 0.453 302 L N 0.937 122.254 121.223 0.156 0.000 2.042 302 L HA -0.108 4.227 4.340 -0.008 0.000 0.210 302 L C 2.134 179.029 176.870 0.043 0.000 1.076 302 L CA 1.818 56.744 54.840 0.144 0.000 0.749 302 L CB -0.885 41.261 42.059 0.144 0.000 0.893 302 L HN -0.001 nan 8.230 nan 0.000 0.432 303 A N -0.680 122.136 122.820 -0.007 0.000 1.940 303 A HA -0.142 4.173 4.320 -0.008 0.000 0.219 303 A C 2.271 179.852 177.584 -0.005 0.000 1.176 303 A CA 1.826 53.848 52.037 -0.025 0.000 0.631 303 A CB -1.053 17.914 19.000 -0.054 0.000 0.814 303 A HN 0.546 nan 8.150 nan 0.000 0.446 304 A N -1.949 120.875 122.820 0.007 0.000 2.251 304 A HA 0.420 4.736 4.320 -0.008 0.000 0.209 304 A C 1.734 179.333 177.584 0.025 0.000 1.187 304 A CA 1.141 53.185 52.037 0.011 0.000 0.823 304 A CB -0.943 18.062 19.000 0.008 0.000 0.846 304 A HN 1.947 nan 8.150 nan 0.000 0.486 305 G N 0.427 109.251 108.800 0.040 0.000 2.176 305 G HA2 -0.296 3.659 3.960 -0.008 0.000 0.252 305 G HA3 -0.296 3.659 3.960 -0.008 0.000 0.252 305 G C 0.385 175.324 174.900 0.065 0.000 1.024 305 G CA 0.702 45.831 45.100 0.049 0.000 0.755 305 G HN 0.979 nan 8.290 nan 0.000 0.507 306 K N -0.824 119.624 120.400 0.081 0.000 2.676 306 K HA 0.348 4.664 4.320 -0.008 0.000 0.205 306 K C 0.365 177.029 176.600 0.106 0.000 1.084 306 K CA -0.941 55.390 56.287 0.073 0.000 1.057 306 K CB 0.524 33.045 32.500 0.035 0.000 0.791 306 K HN 0.303 nan 8.250 nan 0.000 0.484 307 Y N 3.239 123.549 120.300 0.017 0.000 2.721 307 Y HA -0.058 4.487 4.550 -0.007 0.000 0.329 307 Y C -0.463 175.427 175.900 -0.017 0.000 1.211 307 Y CA 0.803 58.916 58.100 0.022 0.000 1.512 307 Y CB 0.493 38.991 38.460 0.063 0.000 1.249 307 Y HN 0.137 nan 8.280 nan 0.000 0.549 308 K N 7.867 128.102 120.400 -0.275 0.000 2.615 308 K HA 0.328 4.643 4.320 -0.008 0.000 0.249 308 K C -1.767 174.547 176.600 -0.478 0.000 0.977 308 K CA -0.632 55.502 56.287 -0.255 0.000 0.833 308 K CB 0.876 33.294 32.500 -0.138 0.000 1.208 308 K HN 0.755 nan 8.250 nan 0.000 0.443 309 L N 5.595 126.474 121.223 -0.574 0.000 2.397 309 L HA 0.231 4.566 4.340 -0.008 0.000 0.271 309 L C -1.512 174.894 176.870 -0.772 0.000 1.148 309 L CA -1.839 52.452 54.840 -0.916 0.000 0.825 309 L CB 0.671 41.938 42.059 -1.320 0.000 1.117 309 L HN 0.532 nan 8.230 nan 0.000 0.456 310 P HA -0.154 nan 4.420 nan 0.000 0.221 310 P C 0.529 177.787 177.300 -0.070 0.000 1.145 310 P CA 1.233 64.180 63.100 -0.255 0.000 0.795 310 P CB 0.014 31.681 31.700 -0.055 0.000 0.775 311 W N -1.369 119.954 121.300 0.039 0.000 3.239 311 W HA 0.416 5.071 4.660 -0.008 0.000 0.368 311 W C 1.073 177.646 176.519 0.091 0.000 1.154 311 W CA -0.441 56.957 57.345 0.088 0.000 1.860 311 W CB -1.136 28.368 29.460 0.073 0.000 1.094 311 W HN -0.116 nan 8.180 nan 0.000 0.643 312 E N 1.409 121.561 120.200 -0.080 0.000 2.118 312 E HA -0.234 4.111 4.350 -0.008 0.000 0.195 312 E C 1.177 177.813 176.600 0.060 0.000 0.992 312 E CA 1.779 58.181 56.400 0.002 0.000 0.804 312 E CB -0.138 29.514 29.700 -0.079 0.000 0.741 312 E HN 0.236 nan 8.360 nan 0.000 0.458 313 D N -0.131 120.277 120.400 0.014 0.000 2.228 313 D HA -0.150 4.486 4.640 -0.008 0.000 0.203 313 D C 1.315 177.500 176.300 -0.191 0.000 0.988 313 D CA 1.150 55.084 54.000 -0.110 0.000 0.864 313 D CB -0.095 40.581 40.800 -0.207 0.000 0.928 313 D HN 0.351 nan 8.370 nan 0.000 0.469 314 H N -1.304 117.837 119.070 0.118 0.000 2.594 314 H HA 0.244 4.795 4.556 -0.008 0.000 0.279 314 H C 0.519 175.917 175.328 0.116 0.000 1.042 314 H CA -0.176 55.935 56.048 0.106 0.000 1.177 314 H CB 0.386 30.212 29.762 0.107 0.000 1.524 314 H HN 0.148 nan 8.280 nan 0.000 0.537 315 M N 0.783 120.513 119.600 0.217 0.000 2.238 315 M HA 0.052 4.527 4.480 -0.008 0.000 0.347 315 M C 1.285 177.660 176.300 0.126 0.000 1.173 315 M CA 0.392 55.808 55.300 0.194 0.000 1.147 315 M CB 1.381 34.114 32.600 0.221 0.000 1.547 315 M HN -0.004 nan 8.290 nan 0.000 0.455 316 K N 2.102 122.566 120.400 0.108 0.000 2.211 316 K HA 0.225 4.540 4.320 -0.008 0.000 0.201 316 K C 0.033 176.674 176.600 0.067 0.000 1.052 316 K CA 0.845 57.176 56.287 0.074 0.000 0.973 316 K CB 0.328 32.861 32.500 0.056 0.000 0.766 316 K HN 0.561 nan 8.250 nan 0.000 0.466 317 I N 1.543 122.165 120.570 0.087 0.000 2.437 317 I HA 0.155 4.321 4.170 -0.008 0.000 0.279 317 I C -0.008 176.173 176.117 0.106 0.000 1.028 317 I CA -0.171 61.182 61.300 0.088 0.000 1.142 317 I CB 1.361 39.416 38.000 0.091 0.000 1.266 317 I HN -0.067 nan 8.210 nan 0.000 0.461 318 K N 3.661 124.116 120.400 0.092 0.000 2.520 318 K HA 0.192 4.508 4.320 -0.008 0.000 0.206 318 K C -0.901 175.748 176.600 0.082 0.000 1.122 318 K CA -0.168 56.175 56.287 0.092 0.000 1.045 318 K CB 0.771 33.319 32.500 0.080 0.000 0.932 318 K HN 0.699 nan 8.250 nan 0.000 0.571 319 D N -2.416 118.035 120.400 0.086 0.000 2.759 319 D HA 0.151 4.786 4.640 -0.008 0.000 0.321 319 D C 0.431 176.809 176.300 0.130 0.000 1.267 319 D CA -0.757 53.296 54.000 0.088 0.000 0.933 319 D CB 0.190 41.028 40.800 0.062 0.000 1.431 319 D HN -0.140 nan 8.370 nan 0.000 0.504 320 G N -1.148 107.751 108.800 0.165 0.000 3.371 320 G HA2 0.133 4.089 3.960 -0.008 0.000 0.248 320 G HA3 0.133 4.089 3.960 -0.008 0.000 0.248 320 G C 0.997 176.037 174.900 0.234 0.000 1.161 320 G CA 0.462 45.758 45.100 0.327 0.000 0.796 320 G HN 0.510 nan 8.290 nan 0.000 0.539 321 S N 0.249 116.007 115.700 0.097 0.000 2.419 321 S HA -0.106 4.359 4.470 -0.008 0.000 0.233 321 S C 2.185 176.758 174.600 -0.046 0.000 1.016 321 S CA 0.717 58.924 58.200 0.012 0.000 0.974 321 S CB -0.244 62.954 63.200 -0.003 0.000 0.786 321 S HN 0.321 nan 8.310 nan 0.000 0.492 322 I N -0.369 120.171 120.570 -0.050 0.000 2.454 322 I HA -0.132 4.034 4.170 -0.008 0.000 0.254 322 I C 1.215 177.118 176.117 -0.357 0.000 1.156 322 I CA 1.288 62.474 61.300 -0.190 0.000 1.433 322 I CB -0.007 37.867 38.000 -0.210 0.000 1.082 322 I HN 0.281 nan 8.210 nan 0.000 0.432 323 Y N 0.353 120.544 120.300 -0.181 0.000 2.485 323 Y HA 0.311 4.857 4.550 -0.007 0.000 0.260 323 Y C 1.575 177.171 175.900 -0.507 0.000 1.173 323 Y CA 0.378 58.260 58.100 -0.363 0.000 1.252 323 Y CB 0.493 38.668 38.460 -0.475 0.000 1.123 323 Y HN 0.255 nan 8.280 nan 0.000 0.524 324 G N -0.980 107.679 108.800 -0.235 0.000 2.143 324 G HA2 -0.323 3.632 3.960 -0.008 0.000 0.249 324 G HA3 -0.323 3.632 3.960 -0.008 0.000 0.249 324 G C -0.213 174.556 174.900 -0.218 0.000 0.981 324 G CA -0.352 44.623 45.100 -0.208 0.000 0.665 324 G HN 0.222 nan 8.290 nan 0.000 0.528 325 Y N 1.458 121.692 120.300 -0.109 0.000 2.397 325 Y HA 0.422 4.968 4.550 -0.008 0.000 0.335 325 Y C -1.075 174.600 175.900 -0.375 0.000 1.213 325 Y CA -1.811 56.092 58.100 -0.328 0.000 1.391 325 Y CB 0.185 38.479 38.460 -0.276 0.000 1.293 325 Y HN 0.059 nan 8.280 nan 0.000 0.557 326 P HA 0.076 nan 4.420 nan 0.000 0.272 326 P C 0.297 177.484 177.300 -0.188 0.000 1.223 326 P CA -0.194 62.739 63.100 -0.278 0.000 0.784 326 P CB 0.868 32.384 31.700 -0.306 0.000 0.923 327 T N -4.540 109.971 114.554 -0.071 0.000 3.044 327 T HA 0.066 4.411 4.350 -0.008 0.000 0.260 327 T C 0.951 175.660 174.700 0.015 0.000 1.019 327 T CA 0.392 62.485 62.100 -0.013 0.000 0.921 327 T CB -0.925 67.942 68.868 -0.001 0.000 1.053 327 T HN 0.458 nan 8.240 nan 0.000 0.533 328 T N -1.740 112.826 114.554 0.019 0.000 3.054 328 T HA 0.585 4.931 4.350 -0.008 0.000 0.255 328 T C 1.240 175.980 174.700 0.067 0.000 1.035 328 T CA 0.196 62.319 62.100 0.037 0.000 0.941 328 T CB 0.083 68.967 68.868 0.027 0.000 1.026 328 T HN 1.094 nan 8.240 nan 0.000 0.533 329 G N -0.101 108.763 108.800 0.107 0.000 2.566 329 G HA2 0.421 4.376 3.960 -0.008 0.000 0.599 329 G HA3 0.421 4.376 3.960 -0.008 0.000 0.599 329 G C 0.117 175.127 174.900 0.183 0.000 1.292 329 G CA -0.357 44.832 45.100 0.149 0.000 0.922 329 G HN 1.831 nan 8.290 nan 0.000 0.514 330 G N -1.020 107.873 108.800 0.155 0.000 2.760 330 G HA2 0.297 4.252 3.960 -0.008 0.000 0.246 330 G HA3 0.297 4.252 3.960 -0.008 0.000 0.246 330 G C -0.038 174.915 174.900 0.089 0.000 1.359 330 G CA 0.819 45.984 45.100 0.108 0.000 0.861 330 G HN 2.179 nan 8.290 nan 0.000 0.541 331 R N 0.045 120.554 120.500 0.016 0.000 2.347 331 R HA 0.667 5.003 4.340 -0.008 0.000 0.304 331 R C 0.105 176.433 176.300 0.046 0.000 1.072 331 R CA 0.069 56.123 56.100 -0.077 0.000 0.980 331 R CB -0.275 29.981 30.300 -0.074 0.000 0.986 331 R HN 1.154 nan 8.270 nan 0.000 0.448 332 F N 0.624 120.562 119.950 -0.021 0.000 2.650 332 F HA 0.725 5.248 4.527 -0.007 0.000 0.320 332 F C 0.877 176.679 175.800 0.003 0.000 1.091 332 F CA -1.008 56.992 58.000 -0.000 0.000 0.962 332 F CB 1.205 40.216 39.000 0.018 0.000 1.363 332 F HN 0.570 nan 8.300 nan 0.000 0.482 333 G N 0.466 109.462 108.800 0.326 0.000 2.157 333 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.248 333 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.248 333 G C 0.185 175.156 174.900 0.118 0.000 0.979 333 G CA 0.089 45.331 45.100 0.237 0.000 0.650 333 G HN 0.940 nan 8.290 nan 0.000 0.529 334 K N 0.000 120.452 120.400 0.087 0.000 2.780 334 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 334 K CA 0.000 56.324 56.287 0.062 0.000 0.838 334 K CB 0.000 32.528 32.500 0.047 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543