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 2dyv_1_B 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 3.960 3.960 0.001 0.000 0.244 13 G C 0.000 174.797 174.900 -0.172 0.000 0.946 13 G CA 0.000 44.838 45.100 -0.437 0.000 0.502 14 F N 0.494 120.185 119.950 -0.432 0.000 2.631 14 F HA 0.847 5.374 4.527 0.001 0.000 0.308 14 F C -1.721 173.911 175.800 -0.280 0.000 1.097 14 F CA -1.666 56.168 58.000 -0.276 0.000 0.952 14 F CB 1.800 40.670 39.000 -0.217 0.000 1.307 14 F HN 0.542 nan 8.300 nan 0.000 0.450 15 L N 3.817 124.970 121.223 -0.118 0.000 2.275 15 L HA 0.736 5.076 4.340 0.001 0.000 0.288 15 L C -1.078 175.725 176.870 -0.112 0.000 1.046 15 L CA -0.618 54.099 54.840 -0.204 0.000 0.805 15 L CB 1.327 43.340 42.059 -0.076 0.000 1.193 15 L HN 0.772 nan 8.230 nan 0.000 0.426 16 V N 5.410 125.159 119.914 -0.276 0.000 2.630 16 V HA 0.923 5.043 4.120 0.001 0.000 0.305 16 V C -0.344 175.629 176.094 -0.201 0.000 1.046 16 V CA -0.029 62.182 62.300 -0.149 0.000 0.934 16 V CB 1.690 33.398 31.823 -0.192 0.000 1.003 16 V HN 1.022 nan 8.190 nan 0.000 0.451 17 A N 5.072 127.780 122.820 -0.187 0.000 2.359 17 A HA 0.926 5.246 4.320 0.001 0.000 0.303 17 A C -0.424 177.019 177.584 -0.235 0.000 1.066 17 A CA -0.127 51.756 52.037 -0.257 0.000 0.730 17 A CB 1.510 20.325 19.000 -0.309 0.000 1.211 17 A HN 1.714 nan 8.150 nan 0.000 0.439 18 A N 2.435 125.132 122.820 -0.205 0.000 2.304 18 A HA 0.728 5.048 4.320 0.001 0.000 0.323 18 A C -0.677 176.797 177.584 -0.183 0.000 1.195 18 A CA -0.364 51.562 52.037 -0.186 0.000 0.826 18 A CB 0.168 19.110 19.000 -0.096 0.000 1.184 18 A HN 0.719 nan 8.150 nan 0.000 0.496 19 I N 1.807 122.222 120.570 -0.258 0.000 2.312 19 I HA 0.175 4.345 4.170 0.001 0.000 0.290 19 I C 0.426 176.525 176.117 -0.030 0.000 1.008 19 I CA 0.214 61.407 61.300 -0.179 0.000 1.226 19 I CB 1.631 39.397 38.000 -0.389 0.000 1.371 19 I HN 0.658 nan 8.210 nan 0.000 0.468 20 Q N 5.887 125.693 119.800 0.011 0.000 3.026 20 Q HA 0.156 4.497 4.340 0.001 0.000 0.258 20 Q C -0.625 175.348 176.000 -0.045 0.000 1.388 20 Q CA -0.256 55.552 55.803 0.009 0.000 1.000 20 Q CB -0.016 28.713 28.738 -0.016 0.000 1.634 20 Q HN 0.509 nan 8.270 nan 0.000 0.571 21 F N 4.342 124.226 119.950 -0.110 0.000 2.467 21 F HA 0.235 4.762 4.527 0.000 0.000 0.362 21 F C -2.133 173.501 175.800 -0.277 0.000 1.090 21 F CA -2.475 55.400 58.000 -0.209 0.000 1.202 21 F CB 0.824 39.875 39.000 0.084 0.000 1.113 21 F HN 0.242 nan 8.300 nan 0.000 0.541 22 P HA 0.179 nan 4.420 nan 0.000 0.297 22 P C -1.117 175.677 177.300 -0.844 0.000 1.331 22 P CA -0.257 62.306 63.100 -0.896 0.000 0.803 22 P CB 1.807 32.701 31.700 -1.343 0.000 0.929 23 V N 6.604 126.488 119.914 -0.050 0.000 2.398 23 V HA 0.432 4.552 4.120 0.001 0.000 0.286 23 V C -2.102 174.152 176.094 0.267 0.000 1.026 23 V CA -2.738 59.677 62.300 0.191 0.000 0.868 23 V CB 1.665 33.760 31.823 0.453 0.000 0.982 23 V HN 0.489 nan 8.190 nan 0.000 0.443 24 P HA 0.271 nan 4.420 nan 0.000 0.277 24 P C -0.043 177.399 177.300 0.236 0.000 1.271 24 P CA -0.445 62.782 63.100 0.213 0.000 0.795 24 P CB 0.972 32.754 31.700 0.138 0.000 1.101 25 I N 0.074 120.763 120.570 0.199 0.000 2.683 25 I HA -0.016 4.155 4.170 0.001 0.000 0.286 25 I C 0.235 176.464 176.117 0.186 0.000 1.175 25 I CA 0.329 61.740 61.300 0.185 0.000 1.429 25 I CB 0.266 38.348 38.000 0.137 0.000 1.371 25 I HN -0.022 nan 8.210 nan 0.000 0.569 26 V N 7.539 127.593 119.914 0.233 0.000 2.357 26 V HA 0.245 4.365 4.120 0.001 0.000 0.284 26 V C 0.482 176.808 176.094 0.387 0.000 1.018 26 V CA -0.502 61.949 62.300 0.251 0.000 0.841 26 V CB 1.244 33.214 31.823 0.245 0.000 0.991 26 V HN 0.715 nan 8.190 nan 0.000 0.437 27 N N 2.131 121.013 118.700 0.304 0.000 2.227 27 N HA 0.121 4.861 4.740 0.001 0.000 0.196 27 N C 0.415 176.165 175.510 0.401 0.000 1.142 27 N CA 0.365 53.631 53.050 0.360 0.000 0.887 27 N CB 1.232 39.831 38.487 0.186 0.000 1.022 27 N HN 0.755 nan 8.380 nan 0.000 0.500 28 S N -1.086 114.726 115.700 0.186 0.000 2.625 28 S HA 0.435 4.906 4.470 0.001 0.000 0.271 28 S C 0.565 175.064 174.600 -0.167 0.000 1.161 28 S CA -0.686 57.562 58.200 0.080 0.000 0.820 28 S CB 2.781 66.030 63.200 0.082 0.000 1.137 28 S HN -0.115 nan 8.310 nan 0.000 0.470 29 R N 1.241 121.671 120.500 -0.118 0.000 2.105 29 R HA -0.027 4.313 4.340 0.001 0.000 0.239 29 R C 1.900 178.153 176.300 -0.078 0.000 1.135 29 R CA 2.221 58.239 56.100 -0.136 0.000 0.967 29 R CB -0.841 29.427 30.300 -0.054 0.000 0.861 29 R HN 0.687 nan 8.270 nan 0.000 0.442 30 K N 0.522 120.906 120.400 -0.027 0.000 2.097 30 K HA -0.106 4.215 4.320 0.001 0.000 0.206 30 K C 1.276 177.894 176.600 0.029 0.000 1.049 30 K CA 2.072 58.362 56.287 0.006 0.000 0.933 30 K CB -0.354 32.157 32.500 0.019 0.000 0.717 30 K HN 0.244 nan 8.250 nan 0.000 0.442 31 D N 0.256 120.664 120.400 0.013 0.000 2.117 31 D HA -0.131 4.509 4.640 0.001 0.000 0.197 31 D C 1.931 178.276 176.300 0.074 0.000 0.987 31 D CA 1.350 55.381 54.000 0.051 0.000 0.829 31 D CB -0.147 40.681 40.800 0.046 0.000 0.961 31 D HN 0.286 nan 8.370 nan 0.000 0.460 32 I N 1.232 121.781 120.570 -0.035 0.000 2.226 32 I HA -0.247 3.924 4.170 0.001 0.000 0.245 32 I C 1.869 177.987 176.117 0.002 0.000 1.100 32 I CA 1.049 62.326 61.300 -0.039 0.000 1.374 32 I CB -0.168 37.737 38.000 -0.157 0.000 1.057 32 I HN -0.119 nan 8.210 nan 0.000 0.413 33 D N -0.139 120.260 120.400 -0.002 0.000 2.097 33 D HA -0.243 4.398 4.640 0.001 0.000 0.195 33 D C 2.054 178.381 176.300 0.046 0.000 0.989 33 D CA 1.369 55.367 54.000 -0.003 0.000 0.827 33 D CB -0.567 40.232 40.800 -0.001 0.000 0.966 33 D HN 0.440 nan 8.370 nan 0.000 0.456 34 H N 0.748 119.830 119.070 0.020 0.000 2.421 34 H HA -0.080 4.476 4.556 0.000 0.000 0.298 34 H C 1.723 177.113 175.328 0.105 0.000 1.087 34 H CA 1.104 57.186 56.048 0.058 0.000 1.330 34 H CB 0.157 29.958 29.762 0.064 0.000 1.388 34 H HN -0.002 nan 8.280 nan 0.000 0.526 35 N N 0.861 119.651 118.700 0.150 0.000 2.142 35 N HA -0.085 4.655 4.740 0.001 0.000 0.186 35 N C 2.341 177.899 175.510 0.081 0.000 1.023 35 N CA 0.905 54.063 53.050 0.180 0.000 0.852 35 N CB -0.182 38.450 38.487 0.241 0.000 0.998 35 N HN 0.410 nan 8.380 nan 0.000 0.424 36 I N 1.489 122.070 120.570 0.018 0.000 2.163 36 I HA -0.233 3.937 4.170 0.001 0.000 0.243 36 I C 2.004 178.114 176.117 -0.011 0.000 1.085 36 I CA 1.083 62.370 61.300 -0.022 0.000 1.347 36 I CB -0.098 37.788 38.000 -0.190 0.000 1.044 36 I HN 0.054 nan 8.210 nan 0.000 0.408 37 E N 0.033 120.201 120.200 -0.052 0.000 2.106 37 E HA -0.183 4.167 4.350 0.001 0.000 0.192 37 E C 2.263 178.859 176.600 -0.006 0.000 0.984 37 E CA 1.190 57.566 56.400 -0.039 0.000 0.806 37 E CB -0.494 29.169 29.700 -0.063 0.000 0.750 37 E HN 0.339 nan 8.360 nan 0.000 0.458 38 S N 0.569 116.248 115.700 -0.036 0.000 2.359 38 S HA -0.126 4.344 4.470 0.001 0.000 0.224 38 S C 2.098 176.883 174.600 0.308 0.000 1.035 38 S CA 0.869 59.166 58.200 0.162 0.000 1.018 38 S CB -0.223 63.149 63.200 0.287 0.000 0.876 38 S HN 0.165 nan 8.310 nan 0.000 0.448 39 I N 1.102 121.735 120.570 0.105 0.000 2.163 39 I HA -0.216 3.955 4.170 0.001 0.000 0.243 39 I C 2.133 178.217 176.117 -0.056 0.000 1.085 39 I CA 1.372 62.537 61.300 -0.225 0.000 1.347 39 I CB -0.353 37.256 38.000 -0.651 0.000 1.044 39 I HN 0.341 nan 8.210 nan 0.000 0.408 40 I N 0.126 120.720 120.570 0.039 0.000 2.179 40 I HA -0.299 3.871 4.170 0.001 0.000 0.242 40 I C 2.721 178.935 176.117 0.161 0.000 1.088 40 I CA 1.411 62.761 61.300 0.084 0.000 1.357 40 I CB -0.418 37.650 38.000 0.114 0.000 1.051 40 I HN 0.134 nan 8.210 nan 0.000 0.409 41 R N 0.161 120.781 120.500 0.199 0.000 2.083 41 R HA -0.153 4.187 4.340 0.001 0.000 0.237 41 R C 2.317 178.756 176.300 0.232 0.000 1.137 41 R CA 2.127 58.357 56.100 0.217 0.000 0.951 41 R CB -0.924 29.458 30.300 0.137 0.000 0.851 41 R HN 0.389 nan 8.270 nan 0.000 0.434 42 T N 2.119 116.856 114.554 0.306 0.000 2.720 42 T HA -0.172 4.178 4.350 0.001 0.000 0.268 42 T C 1.880 176.791 174.700 0.352 0.000 1.037 42 T CA 1.228 63.569 62.100 0.402 0.000 1.144 42 T CB -0.283 69.028 68.868 0.739 0.000 0.864 42 T HN 0.189 nan 8.240 nan 0.000 0.444 43 L N 0.463 121.902 121.223 0.359 0.000 1.989 43 L HA -0.212 4.128 4.340 0.001 0.000 0.211 43 L C 2.781 179.688 176.870 0.062 0.000 1.071 43 L CA 1.768 56.741 54.840 0.221 0.000 0.749 43 L CB -0.374 41.761 42.059 0.127 0.000 0.890 43 L HN 0.342 nan 8.230 nan 0.000 0.431 44 H N -0.401 118.774 119.070 0.175 0.000 2.353 44 H HA -0.085 4.471 4.556 0.001 0.000 0.300 44 H C 2.226 177.618 175.328 0.106 0.000 1.090 44 H CA 1.353 57.473 56.048 0.120 0.000 1.327 44 H CB -0.463 29.352 29.762 0.088 0.000 1.383 44 H HN 0.555 nan 8.280 nan 0.000 0.508 45 A N 0.611 123.562 122.820 0.220 0.000 1.940 45 A HA -0.172 4.148 4.320 0.001 0.000 0.219 45 A C 2.612 180.288 177.584 0.153 0.000 1.176 45 A CA 2.126 54.250 52.037 0.145 0.000 0.631 45 A CB -0.844 18.218 19.000 0.104 0.000 0.814 45 A HN 0.401 nan 8.150 nan 0.000 0.446 46 T N -0.491 114.173 114.554 0.183 0.000 2.737 46 T HA -0.105 4.245 4.350 0.001 0.000 0.265 46 T C 2.053 176.895 174.700 0.236 0.000 1.038 46 T CA 1.767 64.000 62.100 0.221 0.000 1.144 46 T CB -0.156 68.795 68.868 0.138 0.000 0.866 46 T HN 0.507 nan 8.240 nan 0.000 0.434 47 K N 1.793 122.296 120.400 0.173 0.000 2.148 47 K HA 0.147 4.468 4.320 0.001 0.000 0.204 47 K C 2.155 178.837 176.600 0.136 0.000 1.050 47 K CA 1.249 57.630 56.287 0.157 0.000 0.942 47 K CB -0.654 31.930 32.500 0.141 0.000 0.724 47 K HN 0.253 nan 8.250 nan 0.000 0.446 48 A N -0.104 122.789 122.820 0.122 0.000 1.898 48 A HA 0.031 4.351 4.320 0.001 0.000 0.216 48 A C 2.404 180.002 177.584 0.023 0.000 1.181 48 A CA 1.675 53.755 52.037 0.071 0.000 0.620 48 A CB -1.211 17.827 19.000 0.063 0.000 0.819 48 A HN 0.454 nan 8.150 nan 0.000 0.442 49 G N -2.086 106.724 108.800 0.017 0.000 2.403 49 G HA2 0.032 3.992 3.960 0.001 0.000 0.216 49 G HA3 0.032 3.992 3.960 0.001 0.000 0.216 49 G C 0.323 175.020 174.900 -0.337 0.000 1.154 49 G CA 0.643 45.649 45.100 -0.158 0.000 0.784 49 G HN 0.488 nan 8.290 nan 0.000 0.538 50 Y N 0.704 121.020 120.300 0.027 0.000 2.787 50 Y HA 0.316 4.866 4.550 0.001 0.000 0.352 50 Y C -1.557 174.359 175.900 0.028 0.000 1.027 50 Y CA -2.254 55.859 58.100 0.022 0.000 1.219 50 Y CB 2.099 40.567 38.460 0.014 0.000 1.110 50 Y HN 0.021 nan 8.280 nan 0.000 0.614 51 P HA -0.122 nan 4.420 nan 0.000 0.222 51 P C 1.343 178.700 177.300 0.094 0.000 1.147 51 P CA 1.377 64.530 63.100 0.088 0.000 0.790 51 P CB 0.398 32.128 31.700 0.050 0.000 0.780 52 G N -0.089 108.775 108.800 0.106 0.000 3.042 52 G HA2 0.053 4.014 3.960 0.001 0.000 0.212 52 G HA3 0.053 4.014 3.960 0.001 0.000 0.212 52 G C 0.347 175.303 174.900 0.094 0.000 1.166 52 G CA -0.092 45.061 45.100 0.089 0.000 0.767 52 G HN 0.272 nan 8.290 nan 0.000 0.546 53 V N 0.418 120.398 119.914 0.111 0.000 2.655 53 V HA 0.199 4.319 4.120 0.001 0.000 0.300 53 V C 0.682 176.837 176.094 0.102 0.000 1.044 53 V CA 0.511 62.862 62.300 0.086 0.000 1.095 53 V CB 1.153 33.011 31.823 0.059 0.000 0.952 53 V HN 0.509 nan 8.190 nan 0.000 0.485 54 E N 4.548 124.828 120.200 0.133 0.000 2.514 54 E HA 0.257 4.608 4.350 0.001 0.000 0.215 54 E C -0.728 175.952 176.600 0.132 0.000 0.946 54 E CA -0.201 56.279 56.400 0.134 0.000 1.038 54 E CB 1.216 30.972 29.700 0.094 0.000 1.069 54 E HN 0.484 nan 8.360 nan 0.000 0.503 55 L N 1.281 122.572 121.223 0.114 0.000 2.470 55 L HA 0.484 4.824 4.340 0.001 0.000 0.268 55 L C -1.808 175.057 176.870 -0.010 0.000 0.964 55 L CA -0.499 54.379 54.840 0.064 0.000 0.839 55 L CB 1.567 43.654 42.059 0.046 0.000 1.276 55 L HN -0.122 nan 8.230 nan 0.000 0.403 56 I N 6.237 126.767 120.570 -0.066 0.000 2.466 56 I HA 0.486 4.656 4.170 0.001 0.000 0.289 56 I C -0.834 175.100 176.117 -0.305 0.000 1.026 56 I CA -0.473 60.715 61.300 -0.187 0.000 1.078 56 I CB 1.937 39.855 38.000 -0.137 0.000 1.249 56 I HN 0.503 nan 8.210 nan 0.000 0.429 57 I N 6.048 126.378 120.570 -0.401 0.000 2.418 57 I HA 0.393 4.563 4.170 0.001 0.000 0.287 57 I C -0.839 174.986 176.117 -0.486 0.000 1.008 57 I CA -0.407 60.680 61.300 -0.355 0.000 1.104 57 I CB 1.348 39.221 38.000 -0.212 0.000 1.264 57 I HN 0.305 nan 8.210 nan 0.000 0.438 58 F N 6.791 126.553 119.950 -0.314 0.000 2.425 58 F HA 0.531 5.059 4.527 0.001 0.000 0.331 58 F C -2.052 173.670 175.800 -0.131 0.000 1.085 58 F CA -2.131 55.732 58.000 -0.228 0.000 1.028 58 F CB 0.943 39.739 39.000 -0.341 0.000 1.177 58 F HN 0.215 nan 8.300 nan 0.000 0.487 59 P HA 0.061 nan 4.420 nan 0.000 0.276 59 P C -0.759 176.601 177.300 0.099 0.000 1.261 59 P CA -0.648 62.521 63.100 0.115 0.000 0.800 59 P CB 0.508 32.308 31.700 0.166 0.000 1.066 60 E N 0.305 120.530 120.200 0.041 0.000 2.442 60 E HA -0.100 4.250 4.350 0.001 0.000 0.262 60 E C -0.377 176.254 176.600 0.051 0.000 1.004 60 E CA 0.175 56.516 56.400 -0.098 0.000 0.928 60 E CB -0.138 29.416 29.700 -0.245 0.000 0.937 60 E HN 0.397 nan 8.360 nan 0.000 0.446 61 Y N 0.316 120.723 120.300 0.177 0.000 4.907 61 Y HA -0.322 4.228 4.550 0.000 0.000 0.246 61 Y C 1.732 177.777 175.900 0.242 0.000 0.968 61 Y CA 1.028 59.267 58.100 0.233 0.000 1.961 61 Y CB -2.514 36.125 38.460 0.299 0.000 1.487 61 Y HN 0.595 nan 8.280 nan 0.000 0.575 62 S N -2.493 113.387 115.700 0.300 0.000 2.481 62 S HA -0.096 4.374 4.470 0.001 0.000 0.231 62 S C 1.636 176.317 174.600 0.136 0.000 0.996 62 S CA 1.274 59.624 58.200 0.249 0.000 0.942 62 S CB -0.158 63.097 63.200 0.092 0.000 0.768 62 S HN 0.518 nan 8.310 nan 0.000 0.520 63 T N 1.980 116.627 114.554 0.155 0.000 2.814 63 T HA 0.087 4.437 4.350 0.001 0.000 0.254 63 T C 1.622 176.429 174.700 0.179 0.000 1.037 63 T CA 1.058 63.249 62.100 0.153 0.000 1.143 63 T CB -0.224 68.749 68.868 0.175 0.000 0.866 63 T HN 0.451 nan 8.240 nan 0.000 0.431 64 Q N -0.010 119.931 119.800 0.234 0.000 2.247 64 Q HA 0.440 4.781 4.340 0.001 0.000 0.211 64 Q C 1.040 177.239 176.000 0.332 0.000 0.861 64 Q CA 0.097 56.041 55.803 0.234 0.000 0.949 64 Q CB 0.857 29.761 28.738 0.277 0.000 1.115 64 Q HN 0.560 nan 8.270 nan 0.000 0.507 65 G N 1.002 110.025 108.800 0.370 0.000 2.698 65 G HA2 -0.295 3.665 3.960 0.001 0.000 0.233 65 G HA3 -0.295 3.665 3.960 0.001 0.000 0.233 65 G C -0.725 174.366 174.900 0.318 0.000 1.352 65 G CA -0.628 44.693 45.100 0.369 0.000 0.879 65 G HN 0.211 nan 8.290 nan 0.000 0.567 66 L N 1.276 122.597 121.223 0.163 0.000 2.457 66 L HA 0.380 4.721 4.340 0.001 0.000 0.252 66 L C -0.002 176.766 176.870 -0.170 0.000 1.132 66 L CA -0.561 54.196 54.840 -0.139 0.000 0.938 66 L CB 0.949 42.716 42.059 -0.487 0.000 1.246 66 L HN 0.538 nan 8.230 nan 0.000 0.476 67 N N 0.773 119.419 118.700 -0.089 0.000 2.816 67 N HA 0.074 4.814 4.740 0.001 0.000 0.236 67 N C 1.189 176.364 175.510 -0.559 0.000 1.076 67 N CA -0.148 52.787 53.050 -0.192 0.000 0.902 67 N CB 1.129 39.630 38.487 0.025 0.000 1.149 67 N HN 0.479 nan 8.380 nan 0.000 0.506 68 T N -0.823 113.202 114.554 -0.882 0.000 3.025 68 T HA -0.052 4.299 4.350 0.001 0.000 0.270 68 T C 1.450 175.747 174.700 -0.671 0.000 1.126 68 T CA 0.968 62.225 62.100 -1.405 0.000 1.105 68 T CB 0.045 68.291 68.868 -1.036 0.000 0.884 68 T HN 0.299 nan 8.240 nan 0.000 0.522 69 A N 1.204 123.786 122.820 -0.396 0.000 2.132 69 A HA 0.279 4.599 4.320 0.001 0.000 0.213 69 A C 2.185 179.657 177.584 -0.187 0.000 1.154 69 A CA 0.328 52.239 52.037 -0.209 0.000 0.753 69 A CB -0.008 18.895 19.000 -0.162 0.000 0.826 69 A HN 0.511 nan 8.150 nan 0.000 0.469 70 K N -1.216 118.991 120.400 -0.322 0.000 2.450 70 K HA 0.048 4.369 4.320 0.001 0.000 0.206 70 K C 1.163 177.511 176.600 -0.419 0.000 1.148 70 K CA 0.176 56.135 56.287 -0.547 0.000 1.014 70 K CB 0.198 31.994 32.500 -1.174 0.000 0.966 70 K HN 0.735 nan 8.250 nan 0.000 0.566 71 W N 0.923 122.051 121.300 -0.286 0.000 2.825 71 W HA 0.061 4.721 4.660 0.000 0.000 0.243 71 W C 0.537 177.166 176.519 0.183 0.000 1.293 71 W CA 0.123 57.517 57.345 0.081 0.000 1.403 71 W CB -0.928 28.680 29.460 0.247 0.000 1.134 71 W HN -0.098 nan 8.180 nan 0.000 0.666 72 L N 1.836 123.229 121.223 0.282 0.000 2.640 72 L HA 0.136 4.477 4.340 0.001 0.000 0.230 72 L C 1.433 178.365 176.870 0.105 0.000 1.123 72 L CA 0.236 55.124 54.840 0.080 0.000 0.900 72 L CB -0.365 41.679 42.059 -0.025 0.000 1.146 72 L HN -0.086 nan 8.230 nan 0.000 0.484 73 S N -1.357 114.424 115.700 0.135 0.000 2.601 73 S HA 0.131 4.602 4.470 0.001 0.000 0.271 73 S C 1.075 175.793 174.600 0.196 0.000 1.305 73 S CA -0.696 57.584 58.200 0.133 0.000 1.022 73 S CB 1.312 64.571 63.200 0.097 0.000 0.940 73 S HN 0.059 nan 8.310 nan 0.000 0.525 74 E N 1.385 121.673 120.200 0.147 0.000 2.118 74 E HA -0.198 4.152 4.350 0.001 0.000 0.195 74 E C 1.771 178.471 176.600 0.166 0.000 0.992 74 E CA 1.464 57.943 56.400 0.132 0.000 0.804 74 E CB -0.406 29.346 29.700 0.087 0.000 0.741 74 E HN 0.967 nan 8.360 nan 0.000 0.458 75 E N -0.484 119.846 120.200 0.216 0.000 2.160 75 E HA -0.172 4.178 4.350 0.001 0.000 0.195 75 E C 1.161 177.915 176.600 0.256 0.000 0.991 75 E CA 0.758 57.297 56.400 0.232 0.000 0.810 75 E CB -0.045 29.835 29.700 0.301 0.000 0.742 75 E HN 0.137 nan 8.360 nan 0.000 0.466 76 F N 0.289 120.309 119.950 0.117 0.000 2.765 76 F HA 0.266 4.793 4.527 0.000 0.000 0.302 76 F C 0.423 176.311 175.800 0.147 0.000 1.111 76 F CA 0.183 58.275 58.000 0.153 0.000 1.359 76 F CB 0.403 39.533 39.000 0.218 0.000 1.097 76 F HN -0.098 nan 8.300 nan 0.000 0.577 77 L N 0.766 122.135 121.223 0.243 0.000 2.331 77 L HA 0.503 4.843 4.340 0.001 0.000 0.275 77 L C -0.390 176.528 176.870 0.081 0.000 1.022 77 L CA -0.624 54.311 54.840 0.159 0.000 0.812 77 L CB 1.778 43.922 42.059 0.142 0.000 1.257 77 L HN -0.192 nan 8.230 nan 0.000 0.435 78 L N 0.611 121.865 121.223 0.052 0.000 2.301 78 L HA 0.567 4.908 4.340 0.001 0.000 0.264 78 L C -0.994 175.883 176.870 0.012 0.000 1.016 78 L CA -1.074 53.774 54.840 0.015 0.000 0.821 78 L CB 2.041 44.094 42.059 -0.010 0.000 1.346 78 L HN 0.473 nan 8.230 nan 0.000 0.429 79 D N 0.713 121.111 120.400 -0.004 0.000 2.229 79 D HA 0.467 5.108 4.640 0.001 0.000 0.249 79 D C -0.778 175.515 176.300 -0.013 0.000 1.027 79 D CA -0.195 53.803 54.000 -0.003 0.000 0.923 79 D CB 2.806 43.601 40.800 -0.008 0.000 1.174 79 D HN 0.025 nan 8.370 nan 0.000 0.443 80 V N 3.211 123.121 119.914 -0.007 0.000 2.380 80 V HA 0.276 4.396 4.120 0.001 0.000 0.286 80 V C -2.050 174.035 176.094 -0.015 0.000 1.015 80 V CA -1.297 60.996 62.300 -0.012 0.000 0.834 80 V CB 1.506 33.325 31.823 -0.007 0.000 1.009 80 V HN 0.447 nan 8.190 nan 0.000 0.428 81 P HA 0.684 nan 4.420 nan 0.000 0.276 81 P C -0.016 177.263 177.300 -0.035 0.000 1.261 81 P CA 0.070 63.154 63.100 -0.026 0.000 0.800 81 P CB 1.877 33.562 31.700 -0.026 0.000 1.066 82 G N -0.240 108.528 108.800 -0.054 0.000 2.619 82 G HA2 0.303 4.263 3.960 0.001 0.000 0.305 82 G HA3 0.303 4.263 3.960 0.001 0.000 0.305 82 G C 0.387 175.232 174.900 -0.091 0.000 1.330 82 G CA -0.487 44.576 45.100 -0.062 0.000 0.789 82 G HN 0.450 nan 8.290 nan 0.000 0.487 83 K N -0.295 120.049 120.400 -0.094 0.000 2.147 83 K HA -0.047 4.273 4.320 0.001 0.000 0.205 83 K C 1.571 178.063 176.600 -0.180 0.000 1.049 83 K CA 1.987 58.206 56.287 -0.114 0.000 0.936 83 K CB 0.044 32.489 32.500 -0.092 0.000 0.722 83 K HN 0.329 nan 8.250 nan 0.000 0.446 84 E N 1.261 121.328 120.200 -0.221 0.000 2.046 84 E HA -0.124 4.226 4.350 0.001 0.000 0.190 84 E C 2.240 178.526 176.600 -0.525 0.000 0.982 84 E CA 2.027 58.197 56.400 -0.384 0.000 0.800 84 E CB -0.512 28.980 29.700 -0.347 0.000 0.756 84 E HN 0.609 nan 8.360 nan 0.000 0.449 85 T N -0.277 114.093 114.554 -0.307 0.000 2.759 85 T HA -0.169 4.182 4.350 0.001 0.000 0.269 85 T C 1.576 176.165 174.700 -0.185 0.000 1.042 85 T CA 1.101 63.078 62.100 -0.205 0.000 1.140 85 T CB -0.164 68.659 68.868 -0.075 0.000 0.864 85 T HN -0.038 nan 8.240 nan 0.000 0.455 86 E N 1.256 121.355 120.200 -0.168 0.000 2.150 86 E HA 0.059 4.409 4.350 0.001 0.000 0.193 86 E C 2.314 178.832 176.600 -0.136 0.000 0.985 86 E CA 0.631 56.959 56.400 -0.121 0.000 0.814 86 E CB -0.355 29.289 29.700 -0.094 0.000 0.752 86 E HN 0.559 nan 8.360 nan 0.000 0.466 87 L N -0.145 120.947 121.223 -0.219 0.000 2.093 87 L HA -0.174 4.166 4.340 0.001 0.000 0.208 87 L C 2.446 179.216 176.870 -0.167 0.000 1.085 87 L CA 0.970 55.685 54.840 -0.209 0.000 0.755 87 L CB -0.509 41.375 42.059 -0.291 0.000 0.904 87 L HN 0.101 nan 8.230 nan 0.000 0.435 88 Y N 0.191 120.291 120.300 -0.334 0.000 2.200 88 Y HA -0.166 4.385 4.550 0.001 0.000 0.290 88 Y C 2.675 178.387 175.900 -0.313 0.000 1.137 88 Y CA 0.574 58.346 58.100 -0.546 0.000 1.163 88 Y CB -1.120 36.669 38.460 -1.119 0.000 0.988 88 Y HN 0.109 nan 8.280 nan 0.000 0.518 89 A N 0.025 122.812 122.820 -0.054 0.000 1.877 89 A HA -0.240 4.080 4.320 0.001 0.000 0.216 89 A C 2.340 179.924 177.584 -0.001 0.000 1.186 89 A CA 1.955 53.981 52.037 -0.018 0.000 0.620 89 A CB -0.687 18.295 19.000 -0.030 0.000 0.822 89 A HN 0.402 nan 8.150 nan 0.000 0.443 90 K N -0.374 120.022 120.400 -0.008 0.000 2.063 90 K HA -0.124 4.197 4.320 0.001 0.000 0.208 90 K C 2.150 178.792 176.600 0.070 0.000 1.048 90 K CA 1.329 57.627 56.287 0.018 0.000 0.928 90 K CB -0.334 32.168 32.500 0.004 0.000 0.713 90 K HN 0.384 nan 8.250 nan 0.000 0.442 91 A N 0.598 123.470 122.820 0.087 0.000 1.877 91 A HA -0.176 4.144 4.320 0.001 0.000 0.216 91 A C 2.427 180.061 177.584 0.084 0.000 1.186 91 A CA 1.679 53.797 52.037 0.134 0.000 0.620 91 A CB -1.022 18.009 19.000 0.052 0.000 0.822 91 A HN 0.567 nan 8.150 nan 0.000 0.443 92 C N -0.779 118.566 119.300 0.074 0.000 2.429 92 C HA -0.075 4.385 4.460 0.001 0.000 0.277 92 C C 2.702 177.714 174.990 0.036 0.000 1.262 92 C CA 1.402 60.462 59.018 0.070 0.000 1.733 92 C CB -1.020 26.775 27.740 0.090 0.000 2.010 92 C HN 0.737 nan 8.230 nan 0.000 0.483 93 K N 0.941 121.359 120.400 0.031 0.000 2.026 93 K HA -0.171 4.149 4.320 0.001 0.000 0.208 93 K C 1.939 178.566 176.600 0.046 0.000 1.048 93 K CA 1.562 57.858 56.287 0.015 0.000 0.929 93 K CB -0.168 32.334 32.500 0.005 0.000 0.713 93 K HN 0.531 nan 8.250 nan 0.000 0.439 94 E N -0.246 120.010 120.200 0.094 0.000 2.051 94 E HA -0.178 4.172 4.350 0.001 0.000 0.192 94 E C 1.806 178.494 176.600 0.146 0.000 0.991 94 E CA 1.228 57.700 56.400 0.119 0.000 0.799 94 E CB -0.089 29.708 29.700 0.161 0.000 0.748 94 E HN 0.435 nan 8.360 nan 0.000 0.449 95 A N 0.643 123.581 122.820 0.198 0.000 2.167 95 A HA -0.060 4.260 4.320 0.001 0.000 0.214 95 A C 0.316 177.957 177.584 0.094 0.000 1.151 95 A CA 0.233 52.376 52.037 0.177 0.000 0.735 95 A CB 0.078 19.169 19.000 0.150 0.000 0.802 95 A HN 0.026 nan 8.150 nan 0.000 0.467 96 K N -1.047 119.387 120.400 0.056 0.000 3.244 96 K HA -0.135 4.185 4.320 0.001 0.000 0.270 96 K C -0.241 176.368 176.600 0.014 0.000 1.016 96 K CA 1.016 57.312 56.287 0.016 0.000 0.754 96 K CB -2.909 29.605 32.500 0.023 0.000 1.326 96 K HN 1.126 nan 8.250 nan 0.000 0.465 97 V N -3.476 116.442 119.914 0.006 0.000 3.102 97 V HA 0.643 4.763 4.120 0.001 0.000 0.312 97 V C 0.013 176.096 176.094 -0.018 0.000 1.135 97 V CA -1.331 60.993 62.300 0.040 0.000 1.022 97 V CB 1.825 33.694 31.823 0.077 0.000 1.056 97 V HN 0.144 nan 8.190 nan 0.000 0.436 98 Y N 0.944 121.226 120.300 -0.029 0.000 2.309 98 Y HA 0.708 5.259 4.550 0.001 0.000 0.327 98 Y C 1.061 176.935 175.900 -0.044 0.000 1.172 98 Y CA 0.873 58.950 58.100 -0.038 0.000 1.280 98 Y CB 1.642 40.044 38.460 -0.097 0.000 1.234 98 Y HN 1.063 nan 8.280 nan 0.000 0.512 99 G N 1.437 110.299 108.800 0.103 0.000 2.591 99 G HA2 0.580 4.541 3.960 0.001 0.000 0.306 99 G HA3 0.580 4.541 3.960 0.001 0.000 0.306 99 G C -1.957 172.736 174.900 -0.345 0.000 1.334 99 G CA -0.710 44.308 45.100 -0.138 0.000 0.981 99 G HN 0.449 nan 8.290 nan 0.000 0.491 100 V N 1.480 121.013 119.914 -0.636 0.000 2.448 100 V HA 0.657 4.777 4.120 0.001 0.000 0.295 100 V C -0.955 174.702 176.094 -0.729 0.000 1.025 100 V CA -0.549 61.474 62.300 -0.463 0.000 0.859 100 V CB 0.778 32.469 31.823 -0.220 0.000 0.988 100 V HN 0.576 nan 8.190 nan 0.000 0.431 101 F N 1.704 121.612 119.950 -0.070 0.000 2.563 101 F HA 0.634 5.162 4.527 0.001 0.000 0.316 101 F C 0.359 176.110 175.800 -0.082 0.000 1.076 101 F CA -0.718 57.180 58.000 -0.171 0.000 0.921 101 F CB 2.244 41.003 39.000 -0.402 0.000 1.209 101 F HN 0.378 nan 8.300 nan 0.000 0.462 102 S N 3.027 118.789 115.700 0.102 0.000 2.433 102 S HA 0.798 5.269 4.470 0.001 0.000 0.310 102 S C -0.995 173.643 174.600 0.063 0.000 1.097 102 S CA -0.322 57.901 58.200 0.038 0.000 1.103 102 S CB 0.025 63.220 63.200 -0.009 0.000 0.992 102 S HN 0.527 nan 8.310 nan 0.000 0.469 103 I N 4.988 125.568 120.570 0.017 0.000 2.512 103 I HA 0.303 4.473 4.170 0.001 0.000 0.287 103 I C -0.565 175.503 176.117 -0.082 0.000 1.069 103 I CA -0.749 60.561 61.300 0.017 0.000 1.056 103 I CB 2.004 40.033 38.000 0.050 0.000 1.229 103 I HN 0.440 nan 8.210 nan 0.000 0.429 104 M N 5.629 125.179 119.600 -0.084 0.000 2.220 104 M HA 0.182 4.663 4.480 0.001 0.000 0.343 104 M C 0.083 176.343 176.300 -0.066 0.000 1.470 104 M CA 0.303 55.473 55.300 -0.217 0.000 1.161 104 M CB -0.191 32.300 32.600 -0.182 0.000 1.737 104 M HN 0.507 nan 8.290 nan 0.000 0.464 105 E N 3.842 124.005 120.200 -0.063 0.000 2.134 105 E HA 0.225 4.576 4.350 0.001 0.000 0.278 105 E C -0.313 176.325 176.600 0.064 0.000 0.959 105 E CA -0.681 55.736 56.400 0.029 0.000 0.783 105 E CB 1.286 31.019 29.700 0.056 0.000 1.095 105 E HN 0.577 nan 8.360 nan 0.000 0.399 106 R N 4.593 125.126 120.500 0.055 0.000 2.504 106 R HA -0.076 4.264 4.340 0.001 0.000 0.291 106 R C -0.138 176.185 176.300 0.038 0.000 0.974 106 R CA -0.040 56.083 56.100 0.039 0.000 1.077 106 R CB 0.281 30.602 30.300 0.035 0.000 0.926 106 R HN 0.479 nan 8.270 nan 0.000 0.407 107 N N 4.876 123.560 118.700 -0.027 0.000 2.475 107 N HA 0.027 4.767 4.740 0.001 0.000 0.267 107 N C -1.838 173.665 175.510 -0.012 0.000 1.169 107 N CA -1.525 51.497 53.050 -0.048 0.000 0.947 107 N CB 1.464 39.793 38.487 -0.262 0.000 1.061 107 N HN 0.480 nan 8.380 nan 0.000 0.466 108 P HA -0.060 nan 4.420 nan 0.000 0.225 108 P C -0.286 177.003 177.300 -0.019 0.000 1.148 108 P CA 1.003 64.110 63.100 0.011 0.000 0.779 108 P CB 0.202 31.917 31.700 0.025 0.000 0.780 109 D N -0.674 119.697 120.400 -0.049 0.000 2.428 109 D HA 0.058 4.699 4.640 0.001 0.000 0.221 109 D C 0.929 177.165 176.300 -0.106 0.000 1.123 109 D CA -0.108 53.842 54.000 -0.084 0.000 0.869 109 D CB 0.525 41.249 40.800 -0.127 0.000 1.032 109 D HN -0.045 nan 8.370 nan 0.000 0.506 110 S N 2.557 118.216 115.700 -0.067 0.000 2.500 110 S HA -0.104 4.367 4.470 0.001 0.000 0.239 110 S C 1.185 175.745 174.600 -0.065 0.000 0.989 110 S CA 0.377 58.542 58.200 -0.058 0.000 0.951 110 S CB -0.211 62.971 63.200 -0.030 0.000 0.759 110 S HN 0.548 nan 8.310 nan 0.000 0.523 111 N N 0.828 119.481 118.700 -0.078 0.000 2.322 111 N HA 0.155 4.895 4.740 0.001 0.000 0.194 111 N C -0.519 174.924 175.510 -0.112 0.000 1.126 111 N CA 0.172 53.183 53.050 -0.066 0.000 0.845 111 N CB 0.271 38.732 38.487 -0.044 0.000 0.976 111 N HN 0.451 nan 8.380 nan 0.000 0.475 112 K N 0.547 120.824 120.400 -0.205 0.000 2.375 112 K HA 0.293 4.613 4.320 0.001 0.000 0.249 112 K C -0.944 175.474 176.600 -0.305 0.000 0.942 112 K CA -0.845 55.231 56.287 -0.352 0.000 0.806 112 K CB 1.518 33.558 32.500 -0.767 0.000 1.227 112 K HN -0.119 nan 8.250 nan 0.000 0.430 113 N N 2.796 121.356 118.700 -0.232 0.000 2.416 113 N HA 0.099 4.839 4.740 0.001 0.000 0.246 113 N C -2.367 172.979 175.510 -0.274 0.000 1.260 113 N CA -1.160 51.739 53.050 -0.252 0.000 0.897 113 N CB 0.115 38.435 38.487 -0.279 0.000 1.110 113 N HN 0.314 nan 8.380 nan 0.000 0.439 114 P HA 0.035 nan 4.420 nan 0.000 0.271 114 P C -0.791 176.469 177.300 -0.067 0.000 1.233 114 P CA 0.233 63.278 63.100 -0.091 0.000 0.789 114 P CB 0.351 32.123 31.700 0.120 0.000 0.951 115 Y N -0.570 119.753 120.300 0.039 0.000 2.403 115 Y HA 0.276 4.826 4.550 0.000 0.000 0.323 115 Y C 1.366 177.052 175.900 -0.356 0.000 1.226 115 Y CA -0.282 57.785 58.100 -0.054 0.000 1.235 115 Y CB 0.505 38.910 38.460 -0.093 0.000 1.248 115 Y HN 0.277 nan 8.280 nan 0.000 0.489 116 N N 1.260 119.777 118.700 -0.306 0.000 2.439 116 N HA 0.215 4.956 4.740 0.001 0.000 0.249 116 N C -1.397 173.932 175.510 -0.301 0.000 1.003 116 N CA 0.051 52.722 53.050 -0.631 0.000 0.942 116 N CB 0.620 38.633 38.487 -0.791 0.000 1.115 116 N HN 0.665 nan 8.380 nan 0.000 0.505 117 T N 1.551 115.961 114.554 -0.241 0.000 2.887 117 T HA 0.764 5.114 4.350 0.001 0.000 0.288 117 T C -0.720 173.946 174.700 -0.057 0.000 1.021 117 T CA -0.599 61.419 62.100 -0.138 0.000 1.000 117 T CB 1.591 70.399 68.868 -0.099 0.000 1.034 117 T HN 0.545 nan 8.240 nan 0.000 0.467 118 A N 2.857 125.691 122.820 0.023 0.000 2.371 118 A HA 0.894 5.215 4.320 0.001 0.000 0.311 118 A C -0.560 177.082 177.584 0.098 0.000 1.068 118 A CA -0.910 51.173 52.037 0.077 0.000 0.744 118 A CB 0.643 19.714 19.000 0.119 0.000 1.239 118 A HN 0.938 nan 8.150 nan 0.000 0.435 119 I N -0.512 120.127 120.570 0.114 0.000 2.689 119 I HA 0.727 4.898 4.170 0.001 0.000 0.299 119 I C -1.096 175.106 176.117 0.142 0.000 1.059 119 I CA -0.977 60.402 61.300 0.132 0.000 1.055 119 I CB 1.985 40.075 38.000 0.148 0.000 1.243 119 I HN 0.454 nan 8.210 nan 0.000 0.425 120 I N 5.773 126.414 120.570 0.119 0.000 2.378 120 I HA 0.471 4.641 4.170 0.001 0.000 0.291 120 I C -0.463 175.744 176.117 0.151 0.000 0.992 120 I CA -0.558 60.815 61.300 0.121 0.000 1.154 120 I CB 1.824 39.879 38.000 0.092 0.000 1.315 120 I HN 0.471 nan 8.210 nan 0.000 0.448 121 I N 5.234 125.917 120.570 0.188 0.000 2.441 121 I HA 0.255 4.426 4.170 0.001 0.000 0.295 121 I C -0.278 175.845 176.117 0.010 0.000 0.994 121 I CA -0.737 60.638 61.300 0.125 0.000 1.144 121 I CB 1.757 39.870 38.000 0.188 0.000 1.314 121 I HN 0.573 nan 8.210 nan 0.000 0.445 122 D N 6.157 126.468 120.400 -0.148 0.000 2.432 122 D HA 0.277 4.917 4.640 0.001 0.000 0.258 122 D C -2.372 173.662 176.300 -0.443 0.000 1.146 122 D CA -2.336 51.325 54.000 -0.564 0.000 1.015 122 D CB 0.367 40.863 40.800 -0.506 0.000 1.107 122 D HN 0.134 nan 8.370 nan 0.000 0.529 123 P HA -0.002 nan 4.420 nan 0.000 0.239 123 P C 0.329 177.537 177.300 -0.154 0.000 1.184 123 P CA 0.910 63.846 63.100 -0.274 0.000 0.760 123 P CB 0.160 31.711 31.700 -0.247 0.000 0.884 124 Q N -1.703 118.004 119.800 -0.156 0.000 2.282 124 Q HA 0.338 4.679 4.340 0.001 0.000 0.206 124 Q C 1.420 177.383 176.000 -0.062 0.000 0.878 124 Q CA 0.579 56.329 55.803 -0.089 0.000 0.944 124 Q CB -0.370 28.319 28.738 -0.082 0.000 1.100 124 Q HN 0.147 nan 8.270 nan 0.000 0.509 125 G N 0.475 109.236 108.800 -0.065 0.000 2.143 125 G HA2 -0.227 3.733 3.960 0.001 0.000 0.248 125 G HA3 -0.227 3.733 3.960 0.001 0.000 0.248 125 G C -0.435 174.448 174.900 -0.029 0.000 0.991 125 G CA -0.035 45.045 45.100 -0.033 0.000 0.689 125 G HN 0.205 nan 8.290 nan 0.000 0.522 126 E N -0.032 120.144 120.200 -0.040 0.000 2.197 126 E HA 0.453 4.803 4.350 0.001 0.000 0.281 126 E C 0.653 177.251 176.600 -0.003 0.000 0.995 126 E CA -0.838 55.548 56.400 -0.023 0.000 0.808 126 E CB 1.517 31.201 29.700 -0.027 0.000 1.093 126 E HN 0.379 nan 8.360 nan 0.000 0.394 127 I N 3.912 124.490 120.570 0.013 0.000 2.505 127 I HA -0.039 4.131 4.170 0.001 0.000 0.287 127 I C 1.502 177.638 176.117 0.032 0.000 1.104 127 I CA 0.317 61.638 61.300 0.036 0.000 1.387 127 I CB 0.080 38.101 38.000 0.034 0.000 1.404 127 I HN 0.522 nan 8.210 nan 0.000 0.528 128 I N 4.551 125.151 120.570 0.049 0.000 4.057 128 I HA 0.394 4.564 4.170 0.001 0.000 0.334 128 I C 0.035 176.184 176.117 0.053 0.000 1.308 128 I CA 0.100 61.430 61.300 0.049 0.000 1.125 128 I CB 0.507 38.548 38.000 0.069 0.000 1.034 128 I HN 0.408 nan 8.210 nan 0.000 0.401 129 L N 1.696 122.955 121.223 0.061 0.000 2.513 129 L HA 0.555 4.895 4.340 0.001 0.000 0.261 129 L C -1.446 175.465 176.870 0.068 0.000 0.945 129 L CA -0.502 54.374 54.840 0.060 0.000 0.848 129 L CB 2.062 44.156 42.059 0.059 0.000 1.334 129 L HN 0.094 nan 8.230 nan 0.000 0.407 130 K N 3.703 124.141 120.400 0.064 0.000 2.507 130 K HA 0.399 4.719 4.320 0.001 0.000 0.252 130 K C -2.317 174.334 176.600 0.085 0.000 0.943 130 K CA -0.563 55.757 56.287 0.055 0.000 0.808 130 K CB 1.735 34.238 32.500 0.005 0.000 1.142 130 K HN 0.582 nan 8.250 nan 0.000 0.426 131 Y N 3.364 123.634 120.300 -0.049 0.000 2.361 131 Y HA 0.454 5.004 4.550 0.001 0.000 0.337 131 Y C -1.301 174.547 175.900 -0.087 0.000 0.965 131 Y CA -0.781 57.284 58.100 -0.058 0.000 1.091 131 Y CB 1.519 39.961 38.460 -0.030 0.000 1.182 131 Y HN 0.551 nan 8.280 nan 0.000 0.450 132 R N 4.816 124.792 120.500 -0.874 0.000 2.294 132 R HA 0.279 4.619 4.340 0.001 0.000 0.319 132 R C -0.667 175.030 176.300 -1.004 0.000 0.984 132 R CA -1.036 54.614 56.100 -0.750 0.000 0.861 132 R CB 1.246 31.163 30.300 -0.639 0.000 1.104 132 R HN 0.622 nan 8.270 nan 0.000 0.451 133 K N 3.519 123.587 120.400 -0.554 0.000 2.440 133 K HA -0.123 4.198 4.320 0.001 0.000 0.275 133 K C 0.575 177.094 176.600 -0.134 0.000 1.082 133 K CA 0.259 56.420 56.287 -0.210 0.000 1.135 133 K CB 0.406 32.914 32.500 0.012 0.000 0.864 133 K HN 0.601 nan 8.250 nan 0.000 0.479 134 L N 4.415 125.603 121.223 -0.059 0.000 2.179 134 L HA -0.017 4.324 4.340 0.001 0.000 0.208 134 L C 0.286 176.877 176.870 -0.466 0.000 1.096 134 L CA 0.702 55.379 54.840 -0.273 0.000 0.779 134 L CB 0.040 41.925 42.059 -0.290 0.000 0.922 134 L HN 0.540 nan 8.230 nan 0.000 0.443 135 F N -0.203 119.854 119.950 0.178 0.000 2.449 135 F HA 0.372 4.900 4.527 0.002 0.000 0.344 135 F C -2.243 173.767 175.800 0.350 0.000 1.180 135 F CA -2.605 55.540 58.000 0.241 0.000 1.209 135 F CB 0.043 39.190 39.000 0.246 0.000 1.440 135 F HN -0.273 nan 8.300 nan 0.000 0.526 136 P HA -0.196 nan 4.420 nan 0.000 0.265 136 P C -0.297 177.193 177.300 0.318 0.000 1.187 136 P CA 0.038 63.341 63.100 0.339 0.000 0.766 136 P CB 0.502 32.326 31.700 0.206 0.000 0.820 137 W N 5.113 126.447 121.300 0.058 0.000 2.110 137 W HA 0.080 4.739 4.660 -0.001 0.000 0.450 137 W C -0.392 176.029 176.519 -0.164 0.000 0.893 137 W CA -0.162 57.053 57.345 -0.216 0.000 1.688 137 W CB -1.181 28.212 29.460 -0.112 0.000 1.779 137 W HN 0.265 nan 8.180 nan 0.000 0.300 138 N N 5.585 124.169 118.700 -0.195 0.000 2.524 138 N HA 0.238 4.978 4.740 0.001 0.000 0.283 138 N C -1.506 173.818 175.510 -0.311 0.000 1.142 138 N CA -1.036 51.890 53.050 -0.207 0.000 0.984 138 N CB 0.817 39.261 38.487 -0.073 0.000 1.155 138 N HN 0.247 nan 8.380 nan 0.000 0.467 139 P HA 0.160 nan 4.420 nan 0.000 0.261 139 P C 1.050 178.257 177.300 -0.155 0.000 1.352 139 P CA 0.100 63.144 63.100 -0.094 0.000 0.891 139 P CB 0.034 31.781 31.700 0.078 0.000 1.383 140 I N -2.753 117.586 120.570 -0.385 0.000 2.480 140 I HA 0.168 4.339 4.170 0.001 0.000 0.251 140 I C 0.535 176.579 176.117 -0.121 0.000 1.124 140 I CA 0.395 61.426 61.300 -0.449 0.000 1.444 140 I CB -0.539 37.095 38.000 -0.609 0.000 1.098 140 I HN -0.249 nan 8.210 nan 0.000 0.428 141 E N 2.772 122.884 120.200 -0.146 0.000 2.283 141 E HA 0.197 4.548 4.350 0.001 0.000 0.278 141 E C -1.785 174.436 176.600 -0.632 0.000 1.027 141 E CA -1.717 54.514 56.400 -0.282 0.000 0.843 141 E CB 0.839 30.536 29.700 -0.004 0.000 1.062 141 E HN 0.236 nan 8.360 nan 0.000 0.401 142 P HA -0.003 nan 4.420 nan 0.000 0.261 142 P C -0.717 176.151 177.300 -0.720 0.000 1.268 142 P CA -0.077 62.458 63.100 -0.942 0.000 0.833 142 P CB 0.158 31.316 31.700 -0.902 0.000 1.231 143 W N 0.222 121.342 121.300 -0.301 0.000 2.193 143 W HA 0.144 4.804 4.660 0.000 0.000 0.338 143 W C 0.763 177.183 176.519 -0.164 0.000 1.310 143 W CA -0.856 56.357 57.345 -0.220 0.000 1.243 143 W CB -0.223 29.159 29.460 -0.130 0.000 1.165 143 W HN -0.051 nan 8.180 nan 0.000 0.566 144 Y N 4.298 124.566 120.300 -0.054 0.000 2.497 144 Y HA 0.123 4.674 4.550 0.001 0.000 0.334 144 Y C -1.602 174.328 175.900 0.051 0.000 1.199 144 Y CA -2.004 56.018 58.100 -0.129 0.000 1.425 144 Y CB 0.127 38.338 38.460 -0.415 0.000 1.291 144 Y HN 0.131 nan 8.280 nan 0.000 0.562 145 P HA 0.047 nan 4.420 nan 0.000 0.265 145 P C -0.298 177.114 177.300 0.186 0.000 1.193 145 P CA 0.115 63.191 63.100 -0.039 0.000 0.765 145 P CB 0.500 32.080 31.700 -0.200 0.000 0.823 146 G N 2.530 111.357 108.800 0.045 0.000 2.484 146 G HA2 0.109 4.069 3.960 0.001 0.000 0.235 146 G HA3 0.109 4.069 3.960 0.001 0.000 0.235 146 G C 0.340 175.191 174.900 -0.081 0.000 1.282 146 G CA -0.303 44.743 45.100 -0.090 0.000 0.857 146 G HN 0.602 nan 8.290 nan 0.000 0.571 147 D N 0.592 120.902 120.400 -0.149 0.000 2.503 147 D HA -0.003 4.638 4.640 0.001 0.000 0.218 147 D C 1.310 177.549 176.300 -0.102 0.000 1.183 147 D CA -0.122 53.835 54.000 -0.072 0.000 0.827 147 D CB -0.049 40.751 40.800 0.000 0.000 1.034 147 D HN 0.358 nan 8.370 nan 0.000 0.510 148 L N 0.357 121.492 121.223 -0.147 0.000 2.769 148 L HA 0.411 4.752 4.340 0.001 0.000 0.240 148 L C 1.364 178.234 176.870 -0.000 0.000 1.163 148 L CA 0.026 54.813 54.840 -0.087 0.000 0.962 148 L CB 0.091 42.075 42.059 -0.125 0.000 1.258 148 L HN 0.214 nan 8.230 nan 0.000 0.513 149 G N 1.606 110.413 108.800 0.012 0.000 2.578 149 G HA2 -0.382 3.578 3.960 0.001 0.000 0.275 149 G HA3 -0.382 3.578 3.960 0.001 0.000 0.275 149 G C -0.218 174.808 174.900 0.210 0.000 1.271 149 G CA 0.303 45.452 45.100 0.081 0.000 0.941 149 G HN 0.141 nan 8.290 nan 0.000 0.564 150 M N 3.057 122.771 119.600 0.191 0.000 2.065 150 M HA 0.515 4.996 4.480 0.001 0.000 0.332 150 M C -2.106 174.267 176.300 0.122 0.000 0.988 150 M CA -3.089 52.328 55.300 0.194 0.000 0.944 150 M CB 1.265 33.954 32.600 0.148 0.000 1.357 150 M HN 0.459 nan 8.290 nan 0.000 0.388 151 P HA 0.395 nan 4.420 nan 0.000 0.276 151 P C -1.169 176.161 177.300 0.050 0.000 1.244 151 P CA -0.358 62.791 63.100 0.082 0.000 0.801 151 P CB 1.342 33.097 31.700 0.091 0.000 1.006 152 V N 1.027 120.963 119.914 0.036 0.000 2.876 152 V HA 0.517 4.637 4.120 0.001 0.000 0.312 152 V C 0.408 176.510 176.094 0.013 0.000 1.085 152 V CA -0.371 61.941 62.300 0.021 0.000 0.945 152 V CB 1.884 33.717 31.823 0.016 0.000 1.017 152 V HN 1.036 nan 8.190 nan 0.000 0.428 153 C N 1.395 120.697 119.300 0.004 0.000 3.154 153 C HA 0.749 5.210 4.460 0.001 0.000 0.312 153 C C -0.585 174.393 174.990 -0.020 0.000 1.349 153 C CA -0.840 58.181 59.018 0.005 0.000 1.518 153 C CB 1.923 29.680 27.740 0.027 0.000 1.934 153 C HN 0.829 nan 8.230 nan 0.000 0.462 154 E N 1.031 121.224 120.200 -0.011 0.000 2.316 154 E HA 0.485 4.836 4.350 0.001 0.000 0.275 154 E C 0.392 176.935 176.600 -0.095 0.000 1.029 154 E CA 0.354 56.728 56.400 -0.043 0.000 0.871 154 E CB 1.440 31.134 29.700 -0.009 0.000 1.022 154 E HN 0.956 nan 8.360 nan 0.000 0.418 155 G N 3.109 111.739 108.800 -0.284 0.000 3.075 155 G HA2 0.515 4.475 3.960 0.001 0.000 0.253 155 G HA3 0.515 4.475 3.960 0.001 0.000 0.253 155 G C -2.562 171.871 174.900 -0.779 0.000 1.353 155 G CA -1.128 43.526 45.100 -0.744 0.000 1.051 155 G HN 0.288 nan 8.290 nan 0.000 0.553 156 P HA 0.204 nan 4.420 nan 0.000 0.272 156 P C 0.714 177.613 177.300 -0.668 0.000 1.230 156 P CA 1.094 63.715 63.100 -0.799 0.000 0.788 156 P CB 0.698 31.820 31.700 -0.963 0.000 0.949 157 G N 0.720 109.345 108.800 -0.291 0.000 2.379 157 G HA2 -0.114 3.847 3.960 0.001 0.000 0.297 157 G HA3 -0.114 3.847 3.960 0.001 0.000 0.297 157 G C 0.895 175.767 174.900 -0.047 0.000 1.004 157 G CA 0.852 45.904 45.100 -0.080 0.000 0.921 157 G HN 1.077 nan 8.290 nan 0.000 0.511 158 G N -1.823 106.921 108.800 -0.094 0.000 2.148 158 G HA2 0.039 4.000 3.960 0.001 0.000 0.254 158 G HA3 0.039 4.000 3.960 0.001 0.000 0.254 158 G C 0.790 175.652 174.900 -0.063 0.000 0.981 158 G CA 1.231 46.296 45.100 -0.058 0.000 0.670 158 G HN 2.418 nan 8.290 nan 0.000 0.528 159 S N -0.336 115.288 115.700 -0.128 0.000 2.580 159 S HA 0.655 5.126 4.470 0.001 0.000 0.274 159 S C 0.014 174.545 174.600 -0.115 0.000 1.329 159 S CA -0.339 57.800 58.200 -0.101 0.000 1.036 159 S CB 1.835 64.938 63.200 -0.162 0.000 0.919 159 S HN 0.275 nan 8.310 nan 0.000 0.515 160 K N 2.614 122.978 120.400 -0.059 0.000 2.367 160 K HA 0.422 4.742 4.320 0.001 0.000 0.263 160 K C -0.809 175.773 176.600 -0.030 0.000 1.000 160 K CA -0.233 56.023 56.287 -0.051 0.000 0.891 160 K CB 1.284 33.764 32.500 -0.032 0.000 1.117 160 K HN 0.634 nan 8.250 nan 0.000 0.443 161 L N 1.655 122.846 121.223 -0.054 0.000 2.357 161 L HA 0.688 5.028 4.340 0.001 0.000 0.273 161 L C 0.178 177.048 176.870 -0.000 0.000 1.080 161 L CA -0.777 54.042 54.840 -0.035 0.000 0.803 161 L CB 1.514 43.518 42.059 -0.092 0.000 1.174 161 L HN 0.620 nan 8.230 nan 0.000 0.443 162 A N 2.186 125.021 122.820 0.025 0.000 2.539 162 A HA 0.748 5.068 4.320 0.001 0.000 0.296 162 A C -1.510 176.007 177.584 -0.111 0.000 1.073 162 A CA -0.521 51.523 52.037 0.011 0.000 0.700 162 A CB 2.193 21.270 19.000 0.127 0.000 1.296 162 A HN 0.423 nan 8.150 nan 0.000 0.405 163 V N 1.441 121.209 119.914 -0.245 0.000 2.604 163 V HA 0.703 4.823 4.120 0.001 0.000 0.305 163 V C -0.143 175.546 176.094 -0.675 0.000 1.043 163 V CA -0.225 61.844 62.300 -0.384 0.000 0.888 163 V CB 1.124 32.825 31.823 -0.204 0.000 0.995 163 V HN 1.762 nan 8.190 nan 0.000 0.429 164 C N 5.360 124.286 119.300 -0.623 0.000 2.771 164 C HA 0.790 5.250 4.460 0.001 0.000 0.333 164 C C -0.362 174.539 174.990 -0.147 0.000 1.267 164 C CA -1.025 57.718 59.018 -0.459 0.000 1.721 164 C CB 0.903 28.450 27.740 -0.322 0.000 2.222 164 C HN 0.793 nan 8.230 nan 0.000 0.485 165 I N 2.231 122.857 120.570 0.093 0.000 2.390 165 I HA 0.436 4.606 4.170 0.001 0.000 0.283 165 I C 0.846 177.011 176.117 0.080 0.000 1.016 165 I CA 0.090 61.442 61.300 0.087 0.000 1.151 165 I CB 0.795 38.867 38.000 0.120 0.000 1.293 165 I HN 1.225 nan 8.210 nan 0.000 0.458 166 C N 4.343 123.671 119.300 0.046 0.000 5.479 166 C HA -0.418 4.042 4.460 0.001 0.000 0.305 166 C C 2.594 177.609 174.990 0.042 0.000 2.266 166 C CA 2.032 61.083 59.018 0.054 0.000 2.053 166 C CB -1.485 26.241 27.740 -0.023 0.000 3.233 166 C HN 1.041 nan 8.230 nan 0.000 0.475 167 H N 1.468 120.470 119.070 -0.113 0.000 2.460 167 H HA -0.077 4.479 4.556 0.000 0.000 0.297 167 H C 1.530 176.885 175.328 0.045 0.000 1.103 167 H CA 2.515 58.501 56.048 -0.102 0.000 1.292 167 H CB -0.484 29.202 29.762 -0.127 0.000 1.376 167 H HN 0.716 nan 8.280 nan 0.000 0.531 168 D N -0.254 120.169 120.400 0.038 0.000 2.172 168 D HA -0.148 4.492 4.640 0.001 0.000 0.196 168 D C 2.335 178.605 176.300 -0.051 0.000 0.999 168 D CA 1.484 55.521 54.000 0.063 0.000 0.856 168 D CB -0.913 40.029 40.800 0.236 0.000 0.934 168 D HN 0.661 nan 8.370 nan 0.000 0.453 169 G N -0.024 108.745 108.800 -0.052 0.000 2.498 169 G HA2 -0.191 3.769 3.960 0.001 0.000 0.219 169 G HA3 -0.191 3.769 3.960 0.001 0.000 0.219 169 G C 1.348 176.199 174.900 -0.081 0.000 1.119 169 G CA 0.239 45.310 45.100 -0.047 0.000 0.766 169 G HN 0.146 nan 8.290 nan 0.000 0.552 170 M N 0.504 120.007 119.600 -0.161 0.000 2.619 170 M HA 0.229 4.709 4.480 0.001 0.000 0.251 170 M C 0.342 176.531 176.300 -0.186 0.000 1.106 170 M CA 0.190 55.397 55.300 -0.156 0.000 1.086 170 M CB -0.226 32.271 32.600 -0.172 0.000 1.465 170 M HN 0.013 nan 8.290 nan 0.000 0.506 171 I N 2.575 122.997 120.570 -0.247 0.000 2.330 171 I HA 0.168 4.338 4.170 0.001 0.000 0.286 171 I C -1.397 174.641 176.117 -0.133 0.000 1.025 171 I CA -1.813 59.315 61.300 -0.287 0.000 1.197 171 I CB 0.738 38.375 38.000 -0.605 0.000 1.358 171 I HN -0.069 nan 8.210 nan 0.000 0.467 172 P HA -0.121 nan 4.420 nan 0.000 0.218 172 P C 0.956 178.226 177.300 -0.050 0.000 1.149 172 P CA 1.261 64.347 63.100 -0.024 0.000 0.817 172 P CB 0.581 32.278 31.700 -0.005 0.000 0.785 173 E N -0.435 119.737 120.200 -0.048 0.000 2.204 173 E HA -0.127 4.223 4.350 0.001 0.000 0.195 173 E C 1.911 178.505 176.600 -0.011 0.000 0.990 173 E CA 0.559 56.947 56.400 -0.020 0.000 0.821 173 E CB -0.885 28.833 29.700 0.029 0.000 0.750 173 E HN 0.126 nan 8.360 nan 0.000 0.477 174 L N 0.218 121.446 121.223 0.007 0.000 2.072 174 L HA 0.047 4.388 4.340 0.001 0.000 0.205 174 L C 2.026 178.866 176.870 -0.050 0.000 1.079 174 L CA 1.762 56.649 54.840 0.079 0.000 0.752 174 L CB -0.868 41.308 42.059 0.196 0.000 0.906 174 L HN 0.104 nan 8.230 nan 0.000 0.436 175 A N -0.436 122.279 122.820 -0.174 0.000 1.902 175 A HA -0.263 4.057 4.320 0.001 0.000 0.217 175 A C 2.439 179.796 177.584 -0.379 0.000 1.181 175 A CA 1.800 53.484 52.037 -0.588 0.000 0.623 175 A CB -0.579 18.175 19.000 -0.409 0.000 0.818 175 A HN 0.433 nan 8.150 nan 0.000 0.443 176 R N 0.180 120.571 120.500 -0.181 0.000 2.091 176 R HA -0.179 4.161 4.340 0.001 0.000 0.238 176 R C 2.029 178.290 176.300 -0.064 0.000 1.136 176 R CA 2.102 58.134 56.100 -0.113 0.000 0.959 176 R CB -0.522 29.719 30.300 -0.098 0.000 0.856 176 R HN 0.544 nan 8.270 nan 0.000 0.437 177 E N -0.048 120.120 120.200 -0.053 0.000 2.058 177 E HA -0.134 4.216 4.350 0.001 0.000 0.194 177 E C 1.732 178.358 176.600 0.043 0.000 0.997 177 E CA 1.839 58.251 56.400 0.019 0.000 0.801 177 E CB -0.482 29.242 29.700 0.040 0.000 0.746 177 E HN 0.402 nan 8.360 nan 0.000 0.450 178 A N 0.936 123.725 122.820 -0.052 0.000 1.865 178 A HA -0.123 4.198 4.320 0.001 0.000 0.217 178 A C 2.508 180.068 177.584 -0.039 0.000 1.191 178 A CA 2.539 54.547 52.037 -0.048 0.000 0.623 178 A CB -1.295 17.621 19.000 -0.139 0.000 0.826 178 A HN 0.422 nan 8.150 nan 0.000 0.444 179 A N -1.735 121.033 122.820 -0.088 0.000 1.908 179 A HA -0.176 4.144 4.320 0.001 0.000 0.218 179 A C 2.162 179.762 177.584 0.027 0.000 1.181 179 A CA 1.808 53.820 52.037 -0.043 0.000 0.627 179 A CB -0.901 18.061 19.000 -0.064 0.000 0.818 179 A HN 0.735 nan 8.150 nan 0.000 0.445 180 Y N 0.518 120.779 120.300 -0.064 0.000 2.256 180 Y HA -0.139 4.411 4.550 0.001 0.000 0.288 180 Y C 1.783 177.667 175.900 -0.026 0.000 1.155 180 Y CA 2.085 60.162 58.100 -0.038 0.000 1.203 180 Y CB -0.091 38.347 38.460 -0.035 0.000 0.980 180 Y HN 0.278 nan 8.280 nan 0.000 0.530 181 K N -0.940 119.477 120.400 0.029 0.000 2.417 181 K HA 0.252 4.572 4.320 0.001 0.000 0.196 181 K C 1.089 177.658 176.600 -0.052 0.000 1.023 181 K CA 0.557 56.823 56.287 -0.035 0.000 1.122 181 K CB 0.190 32.711 32.500 0.035 0.000 0.850 181 K HN 0.446 nan 8.250 nan 0.000 0.521 182 G N 0.952 109.718 108.800 -0.057 0.000 2.231 182 G HA2 -0.257 3.703 3.960 0.001 0.000 0.206 182 G HA3 -0.257 3.703 3.960 0.001 0.000 0.206 182 G C 0.310 175.189 174.900 -0.035 0.000 0.996 182 G CA -0.242 44.824 45.100 -0.057 0.000 0.645 182 G HN 0.373 nan 8.290 nan 0.000 0.498 183 C N 2.450 121.741 119.300 -0.015 0.000 2.538 183 C HA 0.473 4.933 4.460 0.001 0.000 0.408 183 C C 1.603 176.598 174.990 0.008 0.000 1.421 183 C CA 1.157 60.181 59.018 0.009 0.000 1.642 183 C CB -0.300 27.461 27.740 0.035 0.000 2.553 183 C HN 0.727 nan 8.230 nan 0.000 0.604 184 N N 2.938 121.661 118.700 0.038 0.000 2.159 184 N HA 0.185 4.926 4.740 0.001 0.000 0.217 184 N C -0.905 174.715 175.510 0.184 0.000 1.223 184 N CA -0.017 53.077 53.050 0.072 0.000 0.896 184 N CB 0.405 38.915 38.487 0.038 0.000 1.064 184 N HN 0.388 nan 8.380 nan 0.000 0.518 185 V N 1.724 121.735 119.914 0.163 0.000 2.462 185 V HA 0.292 4.412 4.120 0.001 0.000 0.288 185 V C -1.772 174.431 176.094 0.182 0.000 1.020 185 V CA -0.865 61.552 62.300 0.195 0.000 0.857 185 V CB 1.046 32.960 31.823 0.152 0.000 1.013 185 V HN 0.158 nan 8.190 nan 0.000 0.431 186 Y N 5.967 126.285 120.300 0.030 0.000 2.353 186 Y HA 0.687 5.237 4.550 -0.000 0.000 0.340 186 Y C -0.178 175.696 175.900 -0.043 0.000 0.972 186 Y CA -1.171 56.916 58.100 -0.023 0.000 1.157 186 Y CB 1.156 39.601 38.460 -0.025 0.000 1.157 186 Y HN 0.570 nan 8.280 nan 0.000 0.495 187 I N 6.832 127.225 120.570 -0.295 0.000 2.385 187 I HA 0.460 4.631 4.170 0.001 0.000 0.294 187 I C -0.207 175.644 176.117 -0.444 0.000 0.988 187 I CA -0.672 60.459 61.300 -0.282 0.000 1.265 187 I CB 1.324 39.216 38.000 -0.180 0.000 1.388 187 I HN 0.461 nan 8.210 nan 0.000 0.480 188 R N 7.729 128.048 120.500 -0.303 0.000 2.451 188 R HA 0.574 4.914 4.340 0.001 0.000 0.307 188 R C -1.140 175.129 176.300 -0.052 0.000 0.965 188 R CA -0.617 55.340 56.100 -0.239 0.000 0.865 188 R CB 1.347 31.493 30.300 -0.256 0.000 1.174 188 R HN 0.775 nan 8.270 nan 0.000 0.455 189 I N 1.002 121.551 120.570 -0.036 0.000 2.354 189 I HA 0.528 4.699 4.170 0.001 0.000 0.292 189 I C -0.960 175.189 176.117 0.054 0.000 0.989 189 I CA -0.424 60.890 61.300 0.023 0.000 1.188 189 I CB 2.166 40.155 38.000 -0.018 0.000 1.342 189 I HN 0.375 nan 8.210 nan 0.000 0.457 190 S N 3.480 119.241 115.700 0.101 0.000 2.542 190 S HA 0.663 5.133 4.470 0.001 0.000 0.293 190 S C 0.597 175.243 174.600 0.078 0.000 1.089 190 S CA -0.341 57.901 58.200 0.070 0.000 0.961 190 S CB 1.889 65.150 63.200 0.101 0.000 1.062 190 S HN 0.908 nan 8.310 nan 0.000 0.483 191 G N 0.506 109.382 108.800 0.127 0.000 2.570 191 G HA2 0.224 4.184 3.960 0.001 0.000 0.209 191 G HA3 0.224 4.184 3.960 0.001 0.000 0.209 191 G C -0.275 174.893 174.900 0.446 0.000 1.168 191 G CA 0.046 45.398 45.100 0.420 0.000 0.831 191 G HN 0.792 nan 8.290 nan 0.000 0.564 192 Y N -0.124 120.211 120.300 0.059 0.000 2.359 192 Y HA 0.583 5.133 4.550 0.000 0.000 0.336 192 Y C 0.418 176.186 175.900 -0.219 0.000 1.098 192 Y CA -0.519 57.538 58.100 -0.071 0.000 1.272 192 Y CB 1.046 39.476 38.460 -0.049 0.000 1.112 192 Y HN 0.030 nan 8.280 nan 0.000 0.481 193 S N 0.456 115.966 115.700 -0.317 0.000 2.540 193 S HA 0.067 4.538 4.470 0.001 0.000 0.218 193 S C 0.637 175.051 174.600 -0.311 0.000 0.977 193 S CA 0.089 58.012 58.200 -0.461 0.000 0.918 193 S CB 0.151 62.828 63.200 -0.873 0.000 0.806 193 S HN 0.690 nan 8.310 nan 0.000 0.496 194 T N 2.091 116.517 114.554 -0.213 0.000 2.900 194 T HA 0.157 4.508 4.350 0.001 0.000 0.307 194 T C 0.477 175.155 174.700 -0.036 0.000 1.065 194 T CA 0.433 62.469 62.100 -0.106 0.000 1.105 194 T CB 0.121 68.909 68.868 -0.133 0.000 0.979 194 T HN 0.388 nan 8.240 nan 0.000 0.544 195 Q N 0.368 120.186 119.800 0.031 0.000 2.258 195 Q HA -0.150 4.191 4.340 0.001 0.000 0.167 195 Q C 0.628 176.687 176.000 0.099 0.000 0.586 195 Q CA 1.664 57.514 55.803 0.077 0.000 1.398 195 Q CB -2.031 26.766 28.738 0.098 0.000 1.415 195 Q HN 0.676 nan 8.270 nan 0.000 0.903 196 V N -0.532 119.424 119.914 0.070 0.000 2.915 196 V HA 0.216 4.336 4.120 0.001 0.000 0.364 196 V C 1.259 177.416 176.094 0.104 0.000 1.354 196 V CA 0.466 62.825 62.300 0.097 0.000 1.213 196 V CB 0.431 32.310 31.823 0.094 0.000 1.268 196 V HN 0.138 nan 8.190 nan 0.000 0.557 197 N N 2.000 120.753 118.700 0.088 0.000 2.080 197 N HA -0.160 4.581 4.740 0.001 0.000 0.189 197 N C 1.435 177.061 175.510 0.193 0.000 1.036 197 N CA 2.095 55.210 53.050 0.108 0.000 0.846 197 N CB 0.077 38.611 38.487 0.078 0.000 1.015 197 N HN 0.442 nan 8.380 nan 0.000 0.423 198 D N 0.043 120.532 120.400 0.147 0.000 2.133 198 D HA -0.159 4.481 4.640 0.001 0.000 0.195 198 D C 1.826 178.213 176.300 0.146 0.000 0.997 198 D CA 1.188 55.269 54.000 0.135 0.000 0.840 198 D CB -0.334 40.525 40.800 0.099 0.000 0.947 198 D HN 0.424 nan 8.370 nan 0.000 0.452 199 Q N -0.853 119.037 119.800 0.150 0.000 2.230 199 Q HA -0.074 4.267 4.340 0.001 0.000 0.202 199 Q C 1.779 177.876 176.000 0.162 0.000 0.963 199 Q CA 0.635 56.517 55.803 0.133 0.000 0.866 199 Q CB -0.297 28.517 28.738 0.126 0.000 0.931 199 Q HN 0.451 nan 8.270 nan 0.000 0.452 200 W N 0.441 121.745 121.300 0.006 0.000 2.379 200 W HA -0.072 4.587 4.660 -0.001 0.000 0.307 200 W C 1.434 177.955 176.519 0.003 0.000 1.200 200 W CA 1.164 58.503 57.345 -0.010 0.000 1.297 200 W CB -0.114 29.334 29.460 -0.021 0.000 1.140 200 W HN 0.047 nan 8.180 nan 0.000 0.507 201 I N 0.285 121.024 120.570 0.282 0.000 2.226 201 I HA -0.310 3.861 4.170 0.001 0.000 0.245 201 I C 2.393 178.497 176.117 -0.021 0.000 1.100 201 I CA 1.249 62.612 61.300 0.105 0.000 1.374 201 I CB -0.883 37.236 38.000 0.197 0.000 1.057 201 I HN 0.069 nan 8.210 nan 0.000 0.413 202 L N 0.724 121.960 121.223 0.022 0.000 1.989 202 L HA -0.238 4.103 4.340 0.001 0.000 0.211 202 L C 2.692 179.535 176.870 -0.044 0.000 1.071 202 L CA 2.693 57.531 54.840 -0.003 0.000 0.749 202 L CB -1.062 41.015 42.059 0.029 0.000 0.890 202 L HN 0.447 nan 8.230 nan 0.000 0.431 203 T N -3.687 110.830 114.554 -0.061 0.000 2.985 203 T HA -0.058 4.293 4.350 0.001 0.000 0.266 203 T C 1.767 176.390 174.700 -0.127 0.000 1.076 203 T CA 0.879 62.935 62.100 -0.073 0.000 1.135 203 T CB -0.644 68.191 68.868 -0.056 0.000 0.890 203 T HN 0.318 nan 8.240 nan 0.000 0.480 204 N N 1.741 120.294 118.700 -0.245 0.000 2.166 204 N HA -0.015 4.725 4.740 0.001 0.000 0.186 204 N C 2.064 177.496 175.510 -0.129 0.000 1.019 204 N CA 1.041 53.931 53.050 -0.267 0.000 0.856 204 N CB -0.276 37.920 38.487 -0.485 0.000 0.993 204 N HN 0.534 nan 8.380 nan 0.000 0.426 205 R N 0.362 120.799 120.500 -0.106 0.000 2.062 205 R HA 0.008 4.348 4.340 0.001 0.000 0.229 205 R C 2.453 178.726 176.300 -0.045 0.000 1.128 205 R CA 1.454 57.517 56.100 -0.062 0.000 0.960 205 R CB -0.266 29.996 30.300 -0.063 0.000 0.855 205 R HN 0.332 nan 8.270 nan 0.000 0.432 206 S N 0.977 116.626 115.700 -0.086 0.000 2.383 206 S HA -0.082 4.388 4.470 0.001 0.000 0.227 206 S C 1.663 176.149 174.600 -0.191 0.000 1.026 206 S CA 1.004 59.080 58.200 -0.208 0.000 0.981 206 S CB -0.303 62.772 63.200 -0.209 0.000 0.818 206 S HN 0.206 nan 8.310 nan 0.000 0.472 207 N N 2.737 121.416 118.700 -0.036 0.000 2.149 207 N HA 0.029 4.769 4.740 0.001 0.000 0.188 207 N C 1.904 177.425 175.510 0.017 0.000 1.019 207 N CA 1.523 54.588 53.050 0.024 0.000 0.857 207 N CB -0.937 37.596 38.487 0.077 0.000 0.997 207 N HN 0.638 nan 8.380 nan 0.000 0.426 208 A N 0.850 123.693 122.820 0.037 0.000 1.841 208 A HA -0.143 4.178 4.320 0.001 0.000 0.214 208 A C 2.151 179.808 177.584 0.123 0.000 1.195 208 A CA 1.190 53.272 52.037 0.075 0.000 0.611 208 A CB -1.240 17.801 19.000 0.069 0.000 0.835 208 A HN 0.607 nan 8.150 nan 0.000 0.443 209 W N 0.191 121.451 121.300 -0.066 0.000 2.355 209 W HA -0.235 4.427 4.660 0.003 0.000 0.309 209 W C 2.033 178.583 176.519 0.052 0.000 1.206 209 W CA 1.974 59.302 57.345 -0.030 0.000 1.284 209 W CB -0.554 28.840 29.460 -0.109 0.000 1.145 209 W HN 0.533 nan 8.180 nan 0.000 0.502 210 H N 0.391 119.334 119.070 -0.212 0.000 2.426 210 H HA -0.133 4.423 4.556 0.001 0.000 0.298 210 H C 1.482 176.626 175.328 -0.307 0.000 1.107 210 H CA 1.706 57.548 56.048 -0.344 0.000 1.298 210 H CB -0.539 29.144 29.762 -0.132 0.000 1.377 210 H HN 0.306 nan 8.280 nan 0.000 0.519 211 N N -0.136 118.523 118.700 -0.068 0.000 2.171 211 N HA 0.069 4.809 4.740 0.001 0.000 0.212 211 N C 0.143 175.610 175.510 -0.071 0.000 1.184 211 N CA -0.034 52.972 53.050 -0.074 0.000 0.888 211 N CB 1.375 39.815 38.487 -0.078 0.000 1.038 211 N HN 0.170 nan 8.380 nan 0.000 0.517 212 L N 1.175 122.368 121.223 -0.050 0.000 3.713 212 L HA -0.219 4.121 4.340 0.001 0.000 0.499 212 L C -0.122 176.736 176.870 -0.019 0.000 1.281 212 L CA 0.529 55.381 54.840 0.020 0.000 0.796 212 L CB -1.673 40.347 42.059 -0.064 0.000 1.535 212 L HN 0.317 nan 8.230 nan 0.000 0.851 213 M N -2.536 117.093 119.600 0.048 0.000 2.631 213 M HA 0.600 5.080 4.480 0.001 0.000 0.288 213 M C -0.651 175.712 176.300 0.105 0.000 1.260 213 M CA -1.006 54.328 55.300 0.056 0.000 0.842 213 M CB 1.742 34.371 32.600 0.049 0.000 1.743 213 M HN -0.074 nan 8.290 nan 0.000 0.461 214 Y N 0.800 121.202 120.300 0.171 0.000 2.379 214 Y HA 0.465 5.016 4.550 0.001 0.000 0.337 214 Y C 0.848 176.809 175.900 0.101 0.000 1.238 214 Y CA 0.444 58.626 58.100 0.138 0.000 1.405 214 Y CB 1.019 39.541 38.460 0.104 0.000 1.310 214 Y HN 0.711 nan 8.280 nan 0.000 0.569 215 T N -0.724 113.963 114.554 0.221 0.000 2.841 215 T HA 0.753 5.103 4.350 0.001 0.000 0.283 215 T C -1.236 173.491 174.700 0.045 0.000 1.000 215 T CA -0.862 61.312 62.100 0.123 0.000 0.977 215 T CB 1.204 70.110 68.868 0.063 0.000 0.979 215 T HN 0.333 nan 8.240 nan 0.000 0.446 216 V N 2.750 122.656 119.914 -0.014 0.000 2.483 216 V HA 0.691 4.811 4.120 0.001 0.000 0.297 216 V C -0.396 175.647 176.094 -0.084 0.000 1.027 216 V CA -0.669 61.601 62.300 -0.050 0.000 0.855 216 V CB 1.661 33.452 31.823 -0.054 0.000 0.995 216 V HN 1.156 nan 8.190 nan 0.000 0.424 217 S N 3.148 118.809 115.700 -0.066 0.000 2.548 217 S HA 0.834 5.304 4.470 0.001 0.000 0.286 217 S C -0.932 173.800 174.600 0.221 0.000 1.098 217 S CA -0.727 57.467 58.200 -0.010 0.000 0.930 217 S CB 2.403 65.428 63.200 -0.292 0.000 1.070 217 S HN 0.651 nan 8.310 nan 0.000 0.480 218 V N 1.990 122.091 119.914 0.311 0.000 2.888 218 V HA 0.696 4.817 4.120 0.001 0.000 0.309 218 V C -1.626 174.600 176.094 0.220 0.000 1.114 218 V CA -0.641 61.806 62.300 0.245 0.000 0.940 218 V CB 2.327 34.191 31.823 0.070 0.000 1.021 218 V HN 0.919 nan 8.190 nan 0.000 0.426 219 N N 3.535 122.260 118.700 0.043 0.000 2.314 219 N HA 0.548 5.288 4.740 0.001 0.000 0.304 219 N C -0.920 174.619 175.510 0.049 0.000 1.073 219 N CA -0.561 52.456 53.050 -0.056 0.000 0.822 219 N CB 1.795 40.069 38.487 -0.356 0.000 1.280 219 N HN 0.755 nan 8.380 nan 0.000 0.489 220 L N 2.952 124.254 121.223 0.133 0.000 2.540 220 L HA 0.212 4.552 4.340 0.001 0.000 0.276 220 L C 1.281 178.275 176.870 0.206 0.000 1.212 220 L CA 0.465 55.437 54.840 0.220 0.000 0.893 220 L CB 0.303 42.560 42.059 0.331 0.000 1.138 220 L HN 0.821 nan 8.230 nan 0.000 0.491 221 A N 3.644 126.547 122.820 0.138 0.000 1.972 221 A HA 0.373 4.693 4.320 0.001 0.000 0.219 221 A C 1.043 178.713 177.584 0.144 0.000 1.169 221 A CA 1.376 53.450 52.037 0.061 0.000 0.635 221 A CB -0.833 18.089 19.000 -0.129 0.000 0.810 221 A HN 1.175 nan 8.150 nan 0.000 0.446 222 G N -3.691 105.264 108.800 0.258 0.000 2.316 222 G HA2 0.393 4.354 3.960 0.001 0.000 0.296 222 G HA3 0.393 4.354 3.960 0.001 0.000 0.296 222 G C -0.358 174.666 174.900 0.208 0.000 1.399 222 G CA 0.138 45.266 45.100 0.048 0.000 0.833 222 G HN 0.935 nan 8.290 nan 0.000 0.565 223 Y N -1.975 118.292 120.300 -0.055 0.000 2.861 223 Y HA 0.372 4.922 4.550 0.000 0.000 0.284 223 Y C 0.799 176.724 175.900 0.042 0.000 1.006 223 Y CA 0.514 58.672 58.100 0.096 0.000 1.245 223 Y CB 0.443 38.948 38.460 0.075 0.000 1.415 223 Y HN 0.431 nan 8.280 nan 0.000 0.586 224 D N -0.873 119.256 120.400 -0.452 0.000 2.501 224 D HA 0.147 4.788 4.640 0.001 0.000 0.224 224 D C 0.082 176.330 176.300 -0.087 0.000 1.202 224 D CA -0.053 53.794 54.000 -0.255 0.000 0.829 224 D CB -0.402 40.131 40.800 -0.446 0.000 1.023 224 D HN 0.186 nan 8.370 nan 0.000 0.499 225 N N -0.997 117.751 118.700 0.079 0.000 2.900 225 N HA -0.169 4.572 4.740 0.001 0.000 0.240 225 N C 0.641 176.260 175.510 0.182 0.000 0.953 225 N CA 1.215 54.401 53.050 0.227 0.000 0.950 225 N CB -1.208 37.356 38.487 0.129 0.000 1.102 225 N HN 0.354 nan 8.380 nan 0.000 0.593 226 V N -1.952 117.955 119.914 -0.011 0.000 3.264 226 V HA 0.344 4.464 4.120 0.001 0.000 0.217 226 V C 0.245 176.328 176.094 -0.018 0.000 1.236 226 V CA 0.338 62.646 62.300 0.012 0.000 1.287 226 V CB 0.120 31.935 31.823 -0.012 0.000 1.241 226 V HN 0.104 nan 8.190 nan 0.000 0.518 227 F N 0.664 120.328 119.950 -0.476 0.000 2.411 227 F HA 0.596 5.123 4.527 0.000 0.000 0.352 227 F C -0.462 174.820 175.800 -0.864 0.000 1.123 227 F CA -0.973 56.723 58.000 -0.507 0.000 1.044 227 F CB 1.390 40.079 39.000 -0.518 0.000 1.135 227 F HN 0.109 nan 8.300 nan 0.000 0.461 228 Y N 5.545 125.368 120.300 -0.794 0.000 2.672 228 Y HA 0.254 4.805 4.550 0.001 0.000 0.272 228 Y C -0.659 174.656 175.900 -0.975 0.000 1.055 228 Y CA -0.345 57.327 58.100 -0.714 0.000 1.151 228 Y CB -0.101 38.024 38.460 -0.559 0.000 1.190 228 Y HN 0.540 nan 8.280 nan 0.000 0.574 229 Y N -1.602 118.005 120.300 -1.155 0.000 2.713 229 Y HA 0.240 4.791 4.550 0.001 0.000 0.269 229 Y C 0.473 176.181 175.900 -0.320 0.000 1.106 229 Y CA -0.521 57.146 58.100 -0.723 0.000 1.174 229 Y CB -0.054 37.911 38.460 -0.825 0.000 1.186 229 Y HN 0.151 nan 8.280 nan 0.000 0.555 230 F N -0.576 119.378 119.950 0.007 0.000 2.765 230 F HA 0.301 4.828 4.527 -0.000 0.000 0.302 230 F C 1.745 177.549 175.800 0.007 0.000 1.111 230 F CA -0.712 57.346 58.000 0.097 0.000 1.359 230 F CB -0.430 38.657 39.000 0.144 0.000 1.097 230 F HN 0.014 nan 8.300 nan 0.000 0.577 231 G N 0.693 109.565 108.800 0.120 0.000 2.491 231 G HA2 0.333 4.293 3.960 0.001 0.000 0.238 231 G HA3 0.333 4.293 3.960 0.001 0.000 0.238 231 G C -0.135 174.772 174.900 0.013 0.000 1.277 231 G CA -0.086 45.039 45.100 0.042 0.000 0.851 231 G HN 0.034 nan 8.290 nan 0.000 0.573 232 E N -0.533 119.644 120.200 -0.039 0.000 2.383 232 E HA 0.621 4.971 4.350 0.001 0.000 0.275 232 E C -0.412 176.248 176.600 0.099 0.000 0.918 232 E CA -0.678 55.710 56.400 -0.020 0.000 0.764 232 E CB 2.334 31.858 29.700 -0.293 0.000 1.252 232 E HN 0.738 nan 8.360 nan 0.000 0.449 233 G N 1.079 109.978 108.800 0.164 0.000 2.733 233 G HA2 0.474 4.434 3.960 0.001 0.000 0.289 233 G HA3 0.474 4.434 3.960 0.001 0.000 0.289 233 G C -1.315 173.676 174.900 0.151 0.000 1.473 233 G CA -0.350 44.841 45.100 0.152 0.000 1.123 233 G HN 0.221 nan 8.290 nan 0.000 0.544 234 Q N 2.199 122.085 119.800 0.143 0.000 2.271 234 Q HA 0.554 4.895 4.340 0.001 0.000 0.268 234 Q C -1.428 174.563 176.000 -0.016 0.000 1.021 234 Q CA -0.696 55.141 55.803 0.056 0.000 0.802 234 Q CB 2.154 30.915 28.738 0.039 0.000 1.282 234 Q HN 0.547 nan 8.270 nan 0.000 0.431 235 I N 3.177 123.737 120.570 -0.016 0.000 2.389 235 I HA 0.432 4.603 4.170 0.001 0.000 0.288 235 I C -0.692 175.436 176.117 0.018 0.000 0.999 235 I CA -0.719 60.578 61.300 -0.007 0.000 1.129 235 I CB 1.495 39.481 38.000 -0.023 0.000 1.288 235 I HN 0.596 nan 8.210 nan 0.000 0.444 236 C N 4.753 124.077 119.300 0.040 0.000 2.411 236 C HA 0.426 4.886 4.460 0.001 0.000 0.330 236 C C 0.569 175.605 174.990 0.076 0.000 1.224 236 C CA -0.692 58.343 59.018 0.029 0.000 1.770 236 C CB 0.969 28.703 27.740 -0.010 0.000 2.297 236 C HN 0.689 nan 8.230 nan 0.000 0.507 237 N N 0.575 119.253 118.700 -0.036 0.000 2.381 237 N HA 0.229 4.969 4.740 0.001 0.000 0.254 237 N C 0.639 175.952 175.510 -0.327 0.000 1.264 237 N CA -0.740 52.148 53.050 -0.270 0.000 0.942 237 N CB 0.283 38.567 38.487 -0.338 0.000 1.190 237 N HN 0.601 nan 8.380 nan 0.000 0.495 238 F N -0.815 118.893 119.950 -0.402 0.000 2.699 238 F HA 0.138 4.666 4.527 0.002 0.000 0.298 238 F C 1.300 177.181 175.800 0.134 0.000 1.154 238 F CA 0.059 57.939 58.000 -0.199 0.000 1.457 238 F CB -0.422 38.380 39.000 -0.330 0.000 1.106 238 F HN 0.398 nan 8.300 nan 0.000 0.585 239 D N -0.398 119.971 120.400 -0.052 0.000 2.339 239 D HA 0.183 4.823 4.640 0.001 0.000 0.217 239 D C 1.893 178.239 176.300 0.077 0.000 1.050 239 D CA 0.546 54.669 54.000 0.206 0.000 0.856 239 D CB -0.058 40.731 40.800 -0.018 0.000 0.922 239 D HN 0.417 nan 8.370 nan 0.000 0.518 240 G N -0.330 108.505 108.800 0.058 0.000 2.175 240 G HA2 -0.258 3.702 3.960 0.001 0.000 0.244 240 G HA3 -0.258 3.702 3.960 0.001 0.000 0.244 240 G C 0.405 175.258 174.900 -0.079 0.000 0.982 240 G CA 0.279 45.383 45.100 0.007 0.000 0.641 240 G HN 0.448 nan 8.290 nan 0.000 0.527 241 T N 2.388 116.874 114.554 -0.112 0.000 2.901 241 T HA 0.453 4.803 4.350 0.001 0.000 0.301 241 T C 0.675 175.332 174.700 -0.071 0.000 1.012 241 T CA 0.796 62.833 62.100 -0.105 0.000 1.135 241 T CB 1.110 69.905 68.868 -0.121 0.000 0.936 241 T HN 0.229 nan 8.240 nan 0.000 0.539 242 T N 4.950 119.473 114.554 -0.053 0.000 2.752 242 T HA 0.168 4.518 4.350 0.001 0.000 0.295 242 T C 1.548 176.233 174.700 -0.025 0.000 0.923 242 T CA -0.270 61.810 62.100 -0.032 0.000 1.112 242 T CB 0.163 69.019 68.868 -0.022 0.000 0.884 242 T HN 0.415 nan 8.240 nan 0.000 0.525 243 L N 3.538 124.755 121.223 -0.011 0.000 2.127 243 L HA 0.171 4.511 4.340 0.001 0.000 0.203 243 L C 0.388 177.253 176.870 -0.008 0.000 1.080 243 L CA 0.564 55.403 54.840 -0.001 0.000 0.768 243 L CB 0.196 42.273 42.059 0.031 0.000 0.924 243 L HN 0.377 nan 8.230 nan 0.000 0.444 244 V N -0.369 119.536 119.914 -0.014 0.000 2.623 244 V HA 0.357 4.477 4.120 0.001 0.000 0.304 244 V C -1.042 175.037 176.094 -0.025 0.000 1.054 244 V CA -0.617 61.666 62.300 -0.028 0.000 0.882 244 V CB 1.871 33.670 31.823 -0.040 0.000 1.002 244 V HN 0.078 nan 8.190 nan 0.000 0.424 245 Q N 2.540 122.314 119.800 -0.043 0.000 2.309 245 Q HA 0.675 5.015 4.340 0.001 0.000 0.270 245 Q C 0.088 176.020 176.000 -0.113 0.000 1.023 245 Q CA -0.018 55.768 55.803 -0.029 0.000 0.758 245 Q CB 1.852 30.589 28.738 -0.003 0.000 1.247 245 Q HN 0.990 nan 8.270 nan 0.000 0.455 246 G N 2.626 111.382 108.800 -0.073 0.000 2.594 246 G HA2 0.149 4.109 3.960 0.001 0.000 0.243 246 G HA3 0.149 4.109 3.960 0.001 0.000 0.243 246 G C -0.461 174.341 174.900 -0.163 0.000 1.229 246 G CA -0.319 44.704 45.100 -0.128 0.000 0.843 246 G HN 0.679 nan 8.290 nan 0.000 0.578 247 H N 0.144 119.257 119.070 0.072 0.000 2.607 247 H HA 0.213 4.769 4.556 -0.000 0.000 0.367 247 H C 0.332 175.712 175.328 0.087 0.000 1.181 247 H CA 0.134 56.231 56.048 0.082 0.000 1.402 247 H CB 0.852 30.663 29.762 0.081 0.000 1.474 247 H HN 0.338 nan 8.280 nan 0.000 0.596 248 R N 2.419 123.062 120.500 0.238 0.000 2.196 248 R HA 0.310 4.651 4.340 0.001 0.000 0.340 248 R C -0.269 176.152 176.300 0.201 0.000 1.043 248 R CA -0.383 55.824 56.100 0.180 0.000 0.883 248 R CB 0.305 30.722 30.300 0.196 0.000 1.078 248 R HN 0.531 nan 8.270 nan 0.000 0.462 249 N N 3.284 122.014 118.700 0.050 0.000 2.324 249 N HA 0.283 5.024 4.740 0.001 0.000 0.285 249 N C -2.877 172.495 175.510 -0.229 0.000 1.076 249 N CA -1.698 51.296 53.050 -0.093 0.000 0.864 249 N CB 2.893 41.414 38.487 0.058 0.000 1.632 249 N HN 0.221 nan 8.380 nan 0.000 0.478 250 P HA -0.032 nan 4.420 nan 0.000 0.266 250 P C -0.273 176.952 177.300 -0.124 0.000 1.195 250 P CA 0.563 63.414 63.100 -0.414 0.000 0.768 250 P CB 0.267 31.672 31.700 -0.491 0.000 0.838 251 W N -1.217 120.003 121.300 -0.133 0.000 2.323 251 W HA -0.215 4.446 4.660 0.001 0.000 0.261 251 W C 0.574 177.086 176.519 -0.011 0.000 1.029 251 W CA 0.788 58.098 57.345 -0.058 0.000 0.499 251 W CB -2.128 27.292 29.460 -0.067 0.000 2.045 251 W HN 0.412 nan 8.180 nan 0.000 1.374 252 E N 1.496 121.777 120.200 0.135 0.000 2.415 252 E HA 0.145 4.495 4.350 0.001 0.000 0.263 252 E C 0.317 176.972 176.600 0.091 0.000 0.995 252 E CA 0.035 56.505 56.400 0.117 0.000 0.915 252 E CB 0.312 30.064 29.700 0.087 0.000 0.951 252 E HN 0.000 nan 8.360 nan 0.000 0.449 253 I N 6.130 126.756 120.570 0.094 0.000 2.306 253 I HA 0.146 4.317 4.170 0.001 0.000 0.288 253 I C -0.409 175.673 176.117 -0.057 0.000 1.036 253 I CA -0.690 60.614 61.300 0.006 0.000 1.221 253 I CB 0.885 38.902 38.000 0.029 0.000 1.385 253 I HN 0.306 nan 8.210 nan 0.000 0.472 254 V N 6.702 126.563 119.914 -0.087 0.000 2.385 254 V HA 0.407 4.528 4.120 0.001 0.000 0.269 254 V C 0.716 176.708 176.094 -0.170 0.000 1.043 254 V CA -0.261 61.983 62.300 -0.093 0.000 0.906 254 V CB 1.163 32.956 31.823 -0.050 0.000 0.995 254 V HN 0.905 nan 8.190 nan 0.000 0.467 255 T N 1.763 116.203 114.554 -0.189 0.000 2.924 255 T HA 0.940 5.291 4.350 0.001 0.000 0.291 255 T C -0.168 174.435 174.700 -0.162 0.000 1.045 255 T CA -0.385 61.569 62.100 -0.244 0.000 1.015 255 T CB 2.254 70.878 68.868 -0.407 0.000 1.103 255 T HN 1.117 nan 8.240 nan 0.000 0.496 256 G N 0.543 109.229 108.800 -0.190 0.000 2.616 256 G HA2 0.501 4.461 3.960 0.001 0.000 0.294 256 G HA3 0.501 4.461 3.960 0.001 0.000 0.294 256 G C -1.614 173.122 174.900 -0.273 0.000 1.489 256 G CA -0.808 44.191 45.100 -0.169 0.000 0.836 256 G HN 0.674 nan 8.290 nan 0.000 0.527 257 E N 0.484 120.538 120.200 -0.244 0.000 2.289 257 E HA 0.375 4.725 4.350 0.001 0.000 0.278 257 E C -0.094 176.167 176.600 -0.565 0.000 1.032 257 E CA -0.315 55.831 56.400 -0.424 0.000 0.854 257 E CB 1.852 31.379 29.700 -0.289 0.000 1.046 257 E HN 0.245 nan 8.360 nan 0.000 0.409 258 I N 2.948 122.926 120.570 -0.987 0.000 2.474 258 I HA 0.218 4.388 4.170 0.001 0.000 0.294 258 I C -0.457 175.071 176.117 -0.981 0.000 1.005 258 I CA -0.867 59.755 61.300 -1.130 0.000 1.113 258 I CB 0.741 37.882 38.000 -1.432 0.000 1.289 258 I HN 0.416 nan 8.210 nan 0.000 0.436 259 Y N 6.142 126.223 120.300 -0.364 0.000 2.919 259 Y HA 0.320 4.870 4.550 0.000 0.000 0.341 259 Y C -1.696 174.294 175.900 0.151 0.000 1.045 259 Y CA -1.727 56.373 58.100 0.001 0.000 1.218 259 Y CB 0.691 39.227 38.460 0.127 0.000 1.137 259 Y HN 0.426 nan 8.280 nan 0.000 0.577 260 P HA -0.235 nan 4.420 nan 0.000 0.216 260 P C 1.678 179.045 177.300 0.112 0.000 1.150 260 P CA 1.364 64.579 63.100 0.192 0.000 0.843 260 P CB 0.496 32.272 31.700 0.127 0.000 0.787 261 K N -0.481 119.973 120.400 0.091 0.000 2.209 261 K HA -0.046 4.275 4.320 0.001 0.000 0.204 261 K C 1.946 178.511 176.600 -0.058 0.000 1.048 261 K CA 1.423 57.716 56.287 0.011 0.000 0.940 261 K CB -0.926 31.593 32.500 0.031 0.000 0.729 261 K HN 0.078 nan 8.250 nan 0.000 0.451 262 M N -0.636 118.971 119.600 0.010 0.000 2.132 262 M HA -0.089 4.392 4.480 0.001 0.000 0.263 262 M C 2.176 178.064 176.300 -0.688 0.000 1.065 262 M CA 1.583 56.807 55.300 -0.127 0.000 1.122 262 M CB -0.367 32.345 32.600 0.187 0.000 1.365 262 M HN 0.245 nan 8.290 nan 0.000 0.411 263 A N 0.704 123.082 122.820 -0.737 0.000 1.883 263 A HA -0.200 4.121 4.320 0.001 0.000 0.217 263 A C 1.688 178.873 177.584 -0.664 0.000 1.186 263 A CA 2.114 53.504 52.037 -1.079 0.000 0.624 263 A CB -0.767 17.958 19.000 -0.458 0.000 0.822 263 A HN 0.384 nan 8.150 nan 0.000 0.444 264 D N 0.205 120.383 120.400 -0.371 0.000 2.123 264 D HA -0.131 4.509 4.640 0.001 0.000 0.196 264 D C 1.608 177.714 176.300 -0.323 0.000 0.992 264 D CA 1.366 55.202 54.000 -0.273 0.000 0.833 264 D CB -0.416 40.287 40.800 -0.163 0.000 0.954 264 D HN 0.389 nan 8.370 nan 0.000 0.455 265 N N 0.498 118.986 118.700 -0.352 0.000 2.244 265 N HA -0.043 4.697 4.740 0.001 0.000 0.183 265 N C 1.688 176.892 175.510 -0.511 0.000 1.016 265 N CA 1.060 53.912 53.050 -0.331 0.000 0.866 265 N CB -0.355 37.991 38.487 -0.234 0.000 0.980 265 N HN 0.127 nan 8.380 nan 0.000 0.430 266 A N 1.515 123.831 122.820 -0.840 0.000 1.877 266 A HA -0.122 4.199 4.320 0.001 0.000 0.216 266 A C 2.240 179.340 177.584 -0.807 0.000 1.186 266 A CA 1.296 52.474 52.037 -1.432 0.000 0.620 266 A CB -0.469 17.415 19.000 -1.860 0.000 0.822 266 A HN 0.217 nan 8.150 nan 0.000 0.443 267 R N -0.620 119.564 120.500 -0.528 0.000 2.096 267 R HA -0.030 4.310 4.340 0.001 0.000 0.235 267 R C 2.009 178.177 176.300 -0.221 0.000 1.127 267 R CA 1.431 57.362 56.100 -0.280 0.000 0.968 267 R CB -0.443 29.721 30.300 -0.227 0.000 0.861 267 R HN 0.520 nan 8.270 nan 0.000 0.440 268 L N -0.588 120.488 121.223 -0.245 0.000 2.109 268 L HA -0.078 4.262 4.340 0.001 0.000 0.207 268 L C 1.913 178.692 176.870 -0.153 0.000 1.086 268 L CA 1.088 55.816 54.840 -0.187 0.000 0.760 268 L CB -0.047 41.914 42.059 -0.164 0.000 0.910 268 L HN 0.121 nan 8.230 nan 0.000 0.437 269 S N -2.450 113.162 115.700 -0.148 0.000 2.497 269 S HA 0.062 4.532 4.470 0.001 0.000 0.221 269 S C 0.162 174.868 174.600 0.177 0.000 1.037 269 S CA -0.372 57.819 58.200 -0.015 0.000 0.920 269 S CB 0.154 63.354 63.200 0.000 0.000 0.800 269 S HN 0.191 nan 8.310 nan 0.000 0.505 270 W N 1.930 123.205 121.300 -0.042 0.000 2.184 270 W HA 0.575 5.236 4.660 0.001 0.000 0.338 270 W C 1.314 177.828 176.519 -0.008 0.000 1.257 270 W CA -0.883 56.462 57.345 -0.001 0.000 1.243 270 W CB -0.186 29.297 29.460 0.038 0.000 1.122 270 W HN 0.207 nan 8.180 nan 0.000 0.585 271 G N 0.682 109.619 108.800 0.229 0.000 2.710 271 G HA2 -0.010 3.950 3.960 0.001 0.000 0.215 271 G HA3 -0.010 3.950 3.960 0.001 0.000 0.215 271 G C 1.195 176.198 174.900 0.172 0.000 1.345 271 G CA -0.137 45.066 45.100 0.172 0.000 0.812 271 G HN 0.389 nan 8.290 nan 0.000 0.606 272 L N 0.740 122.023 121.223 0.100 0.000 2.127 272 L HA -0.023 4.317 4.340 0.001 0.000 0.211 272 L C 2.410 179.357 176.870 0.129 0.000 1.089 272 L CA 1.172 56.062 54.840 0.083 0.000 0.757 272 L CB -0.270 41.802 42.059 0.023 0.000 0.899 272 L HN 0.209 nan 8.230 nan 0.000 0.434 273 E N -0.877 119.413 120.200 0.149 0.000 2.489 273 E HA -0.026 4.324 4.350 0.001 0.000 0.193 273 E C 0.626 177.332 176.600 0.176 0.000 1.057 273 E CA -0.021 56.530 56.400 0.251 0.000 0.866 273 E CB -0.140 29.743 29.700 0.305 0.000 0.916 273 E HN 0.164 nan 8.360 nan 0.000 0.500 274 N N 1.081 119.897 118.700 0.193 0.000 3.331 274 N HA 0.086 4.827 4.740 0.001 0.000 0.303 274 N C -0.249 175.336 175.510 0.124 0.000 1.326 274 N CA 0.007 53.156 53.050 0.165 0.000 1.207 274 N CB -0.183 38.416 38.487 0.187 0.000 1.477 274 N HN 0.196 nan 8.380 nan 0.000 0.541 275 N N 0.477 119.169 118.700 -0.013 0.000 2.223 275 N HA -0.085 4.655 4.740 0.001 0.000 0.185 275 N C 1.785 177.296 175.510 0.002 0.000 1.016 275 N CA 0.644 53.677 53.050 -0.028 0.000 0.863 275 N CB 0.344 38.736 38.487 -0.159 0.000 0.983 275 N HN 0.424 nan 8.380 nan 0.000 0.429 276 I N -0.174 120.393 120.570 -0.006 0.000 2.286 276 I HA -0.309 3.861 4.170 0.001 0.000 0.248 276 I C 1.901 178.093 176.117 0.124 0.000 1.115 276 I CA 1.217 62.536 61.300 0.031 0.000 1.392 276 I CB 0.006 38.014 38.000 0.014 0.000 1.065 276 I HN 0.209 nan 8.210 nan 0.000 0.418 277 Y N 1.814 122.149 120.300 0.058 0.000 2.220 277 Y HA -0.207 4.343 4.550 0.000 0.000 0.291 277 Y C 2.322 178.345 175.900 0.204 0.000 1.129 277 Y CA 1.658 59.834 58.100 0.125 0.000 1.161 277 Y CB -0.335 38.155 38.460 0.051 0.000 0.997 277 Y HN 0.236 nan 8.280 nan 0.000 0.522 278 N N 0.644 119.478 118.700 0.223 0.000 2.149 278 N HA -0.197 4.543 4.740 0.001 0.000 0.188 278 N C 1.886 177.398 175.510 0.004 0.000 1.019 278 N CA 1.376 54.514 53.050 0.148 0.000 0.857 278 N CB -0.766 37.806 38.487 0.142 0.000 0.997 278 N HN 0.401 nan 8.380 nan 0.000 0.426 279 L N 0.886 122.096 121.223 -0.023 0.000 2.051 279 L HA -0.091 4.249 4.340 0.001 0.000 0.214 279 L C 1.766 178.550 176.870 -0.144 0.000 1.076 279 L CA 1.968 56.764 54.840 -0.074 0.000 0.758 279 L CB -0.946 41.069 42.059 -0.074 0.000 0.890 279 L HN 0.189 nan 8.230 nan 0.000 0.433 280 G N -3.506 105.165 108.800 -0.216 0.000 3.126 280 G HA2 0.033 3.994 3.960 0.001 0.000 0.224 280 G HA3 0.033 3.994 3.960 0.001 0.000 0.224 280 G C -0.205 174.191 174.900 -0.840 0.000 1.142 280 G CA 0.109 44.953 45.100 -0.427 0.000 0.759 280 G HN 0.620 nan 8.290 nan 0.000 0.550 281 H N -0.144 118.718 119.070 -0.346 0.000 2.825 281 H HA 0.274 4.831 4.556 0.000 0.000 0.226 281 H C -0.050 175.210 175.328 -0.114 0.000 1.414 281 H CA -0.832 55.000 56.048 -0.360 0.000 1.198 281 H CB 0.275 29.672 29.762 -0.608 0.000 2.013 281 H HN 0.104 nan 8.280 nan 0.000 0.530 282 R N 0.499 120.953 120.500 -0.076 0.000 2.484 282 R HA 0.313 4.653 4.340 0.001 0.000 0.293 282 R C 0.914 177.193 176.300 -0.034 0.000 1.023 282 R CA 0.727 56.803 56.100 -0.041 0.000 1.037 282 R CB 0.257 30.519 30.300 -0.063 0.000 0.951 282 R HN 0.623 nan 8.270 nan 0.000 0.418 283 G N 2.730 111.481 108.800 -0.082 0.000 2.246 283 G HA2 -0.316 3.644 3.960 0.001 0.000 0.273 283 G HA3 -0.316 3.644 3.960 0.001 0.000 0.273 283 G C 0.312 175.156 174.900 -0.092 0.000 1.055 283 G CA 0.611 45.637 45.100 -0.123 0.000 0.851 283 G HN 0.905 nan 8.290 nan 0.000 0.500 284 Y N -2.025 118.301 120.300 0.045 0.000 2.574 284 Y HA 0.241 4.791 4.550 0.001 0.000 0.294 284 Y C 2.041 177.971 175.900 0.050 0.000 1.142 284 Y CA 0.914 59.050 58.100 0.059 0.000 1.314 284 Y CB -0.539 37.991 38.460 0.117 0.000 0.991 284 Y HN 0.186 nan 8.280 nan 0.000 0.555 285 V N 0.928 120.799 119.914 -0.073 0.000 2.323 285 V HA -0.198 3.923 4.120 0.001 0.000 0.244 285 V C 2.723 178.838 176.094 0.035 0.000 1.041 285 V CA 1.825 64.138 62.300 0.022 0.000 1.025 285 V CB -1.146 30.632 31.823 -0.076 0.000 0.656 285 V HN 0.588 nan 8.190 nan 0.000 0.451 286 A N -0.713 122.106 122.820 -0.002 0.000 1.970 286 A HA -0.023 4.298 4.320 0.001 0.000 0.216 286 A C 1.472 179.076 177.584 0.033 0.000 1.170 286 A CA 0.877 52.920 52.037 0.010 0.000 0.645 286 A CB -0.024 18.971 19.000 -0.009 0.000 0.816 286 A HN 0.433 nan 8.150 nan 0.000 0.447 287 K N 0.630 121.059 120.400 0.050 0.000 2.604 287 K HA 0.394 4.714 4.320 0.001 0.000 0.247 287 K C -3.161 173.502 176.600 0.106 0.000 0.956 287 K CA -2.436 53.889 56.287 0.064 0.000 0.896 287 K CB 1.517 34.044 32.500 0.044 0.000 1.131 287 K HN -0.092 nan 8.250 nan 0.000 0.440 288 P HA -0.042 nan 4.420 nan 0.000 0.260 288 P C 0.497 177.889 177.300 0.152 0.000 1.172 288 P CA 1.356 64.532 63.100 0.126 0.000 0.760 288 P CB 0.677 32.433 31.700 0.094 0.000 0.773 289 G N 2.404 111.310 108.800 0.177 0.000 2.253 289 G HA2 -0.004 3.956 3.960 0.001 0.000 0.251 289 G HA3 -0.004 3.956 3.960 0.001 0.000 0.251 289 G C 0.537 175.525 174.900 0.146 0.000 0.998 289 G CA 0.178 45.405 45.100 0.212 0.000 0.621 289 G HN 1.044 nan 8.290 nan 0.000 0.524 290 G N -0.694 108.177 108.800 0.118 0.000 2.781 290 G HA2 0.322 4.282 3.960 0.001 0.000 0.683 290 G HA3 0.322 4.282 3.960 0.001 0.000 0.683 290 G C -0.452 174.337 174.900 -0.185 0.000 1.390 290 G CA 0.764 45.871 45.100 0.012 0.000 0.850 290 G HN 1.685 nan 8.290 nan 0.000 0.557 291 E N -0.332 119.782 120.200 -0.145 0.000 2.223 291 E HA 0.539 4.890 4.350 0.001 0.000 0.282 291 E C 1.072 177.528 176.600 -0.239 0.000 1.046 291 E CA -0.108 56.219 56.400 -0.122 0.000 0.857 291 E CB 0.371 30.040 29.700 -0.051 0.000 1.055 291 E HN 0.534 nan 8.360 nan 0.000 0.409 292 H N 1.712 120.730 119.070 -0.087 0.000 2.535 292 H HA 0.105 4.661 4.556 0.001 0.000 0.273 292 H C -0.280 174.970 175.328 -0.131 0.000 0.983 292 H CA 0.731 56.687 56.048 -0.154 0.000 1.238 292 H CB 0.396 30.080 29.762 -0.130 0.000 1.412 292 H HN 0.379 nan 8.280 nan 0.000 0.562 293 D N 0.350 120.750 120.400 0.001 0.000 2.347 293 D HA 0.186 4.826 4.640 0.001 0.000 0.235 293 D C 0.969 177.235 176.300 -0.056 0.000 1.149 293 D CA -0.090 53.892 54.000 -0.029 0.000 0.850 293 D CB 1.062 41.853 40.800 -0.014 0.000 1.061 293 D HN 0.247 nan 8.370 nan 0.000 0.487 294 A N 2.863 125.637 122.820 -0.077 0.000 2.067 294 A HA 0.274 4.594 4.320 0.001 0.000 0.219 294 A C 1.606 179.158 177.584 -0.052 0.000 1.158 294 A CA 1.475 53.465 52.037 -0.079 0.000 0.661 294 A CB -0.038 18.902 19.000 -0.101 0.000 0.801 294 A HN 0.854 nan 8.150 nan 0.000 0.452 295 G N -2.522 106.252 108.800 -0.044 0.000 3.345 295 G HA2 0.003 3.963 3.960 0.001 0.000 0.199 295 G HA3 0.003 3.963 3.960 0.001 0.000 0.199 295 G C -0.079 174.812 174.900 -0.016 0.000 1.057 295 G CA -0.005 45.081 45.100 -0.023 0.000 0.865 295 G HN 0.472 nan 8.290 nan 0.000 0.449 296 L N 2.657 123.863 121.223 -0.028 0.000 2.595 296 L HA 0.267 4.607 4.340 0.001 0.000 0.259 296 L C 1.681 178.525 176.870 -0.045 0.000 1.033 296 L CA 0.250 55.079 54.840 -0.018 0.000 0.901 296 L CB 1.444 43.463 42.059 -0.067 0.000 1.151 296 L HN 0.404 nan 8.230 nan 0.000 0.453 297 T N -1.895 112.666 114.554 0.011 0.000 2.788 297 T HA -0.253 4.098 4.350 0.001 0.000 0.268 297 T C 1.758 176.470 174.700 0.020 0.000 1.044 297 T CA 1.677 63.779 62.100 0.003 0.000 1.139 297 T CB -0.407 68.467 68.868 0.010 0.000 0.867 297 T HN 0.598 nan 8.240 nan 0.000 0.454 298 Y N 2.133 122.422 120.300 -0.018 0.000 2.207 298 Y HA 0.016 4.567 4.550 0.001 0.000 0.287 298 Y C 2.057 178.004 175.900 0.079 0.000 1.156 298 Y CA 0.452 58.564 58.100 0.019 0.000 1.182 298 Y CB -0.655 37.834 38.460 0.048 0.000 0.979 298 Y HN 0.104 nan 8.280 nan 0.000 0.521 299 I N 1.221 121.426 120.570 -0.608 0.000 2.179 299 I HA -0.235 3.935 4.170 0.001 0.000 0.242 299 I C 2.219 178.210 176.117 -0.210 0.000 1.088 299 I CA 1.604 62.577 61.300 -0.545 0.000 1.357 299 I CB -1.049 36.648 38.000 -0.505 0.000 1.051 299 I HN 0.336 nan 8.210 nan 0.000 0.409 300 K N 0.616 120.934 120.400 -0.137 0.000 2.057 300 K HA -0.169 4.151 4.320 0.001 0.000 0.206 300 K C 1.764 178.349 176.600 -0.024 0.000 1.050 300 K CA 1.457 57.702 56.287 -0.070 0.000 0.935 300 K CB -0.124 32.344 32.500 -0.054 0.000 0.715 300 K HN 0.225 nan 8.250 nan 0.000 0.439 301 D N 0.933 121.336 120.400 0.005 0.000 2.092 301 D HA -0.170 4.470 4.640 0.001 0.000 0.193 301 D C 1.802 178.162 176.300 0.100 0.000 0.994 301 D CA 0.931 54.961 54.000 0.050 0.000 0.828 301 D CB -0.268 40.565 40.800 0.054 0.000 0.963 301 D HN -0.015 nan 8.370 nan 0.000 0.450 302 L N 0.671 121.986 121.223 0.152 0.000 2.083 302 L HA -0.033 4.307 4.340 0.001 0.000 0.209 302 L C 2.089 178.991 176.870 0.053 0.000 1.083 302 L CA 1.417 56.348 54.840 0.152 0.000 0.752 302 L CB -0.679 41.490 42.059 0.183 0.000 0.899 302 L HN -0.019 nan 8.230 nan 0.000 0.433 303 A N -0.822 122.003 122.820 0.007 0.000 1.972 303 A HA -0.043 4.278 4.320 0.001 0.000 0.219 303 A C 2.268 179.854 177.584 0.003 0.000 1.169 303 A CA 1.484 53.514 52.037 -0.012 0.000 0.635 303 A CB -0.853 18.123 19.000 -0.040 0.000 0.810 303 A HN 0.483 nan 8.150 nan 0.000 0.446 304 A N -1.855 120.973 122.820 0.013 0.000 2.251 304 A HA 0.423 4.743 4.320 0.001 0.000 0.209 304 A C 1.723 179.324 177.584 0.029 0.000 1.187 304 A CA 1.120 53.167 52.037 0.016 0.000 0.823 304 A CB -0.862 18.145 19.000 0.011 0.000 0.846 304 A HN 1.868 nan 8.150 nan 0.000 0.486 305 G N 0.464 109.291 108.800 0.045 0.000 2.176 305 G HA2 -0.288 3.672 3.960 0.001 0.000 0.252 305 G HA3 -0.288 3.672 3.960 0.001 0.000 0.252 305 G C 0.285 175.227 174.900 0.069 0.000 1.024 305 G CA 0.642 45.775 45.100 0.055 0.000 0.755 305 G HN 0.962 nan 8.290 nan 0.000 0.507 306 K N -0.698 119.751 120.400 0.082 0.000 2.934 306 K HA 0.365 4.685 4.320 0.001 0.000 0.210 306 K C 0.120 176.779 176.600 0.100 0.000 1.122 306 K CA -1.036 55.294 56.287 0.073 0.000 1.033 306 K CB 0.586 33.105 32.500 0.033 0.000 0.779 306 K HN 0.259 nan 8.250 nan 0.000 0.459 307 Y N 2.980 123.290 120.300 0.018 0.000 2.677 307 Y HA -0.027 4.523 4.550 0.000 0.000 0.335 307 Y C -0.460 175.429 175.900 -0.018 0.000 1.162 307 Y CA 0.770 58.884 58.100 0.022 0.000 1.483 307 Y CB 0.477 38.971 38.460 0.058 0.000 1.209 307 Y HN 0.194 nan 8.280 nan 0.000 0.528 308 K N 7.849 128.078 120.400 -0.286 0.000 2.601 308 K HA 0.335 4.656 4.320 0.001 0.000 0.249 308 K C -1.614 174.702 176.600 -0.473 0.000 0.966 308 K CA -0.616 55.514 56.287 -0.261 0.000 0.827 308 K CB 0.837 33.255 32.500 -0.137 0.000 1.178 308 K HN 0.727 nan 8.250 nan 0.000 0.437 309 L N 5.493 126.374 121.223 -0.569 0.000 2.439 309 L HA 0.204 4.544 4.340 0.001 0.000 0.269 309 L C -1.474 174.956 176.870 -0.735 0.000 1.179 309 L CA -1.726 52.586 54.840 -0.881 0.000 0.828 309 L CB 0.560 41.850 42.059 -1.281 0.000 1.106 309 L HN 0.536 nan 8.230 nan 0.000 0.467 310 P HA -0.136 nan 4.420 nan 0.000 0.222 310 P C 0.582 177.831 177.300 -0.085 0.000 1.147 310 P CA 1.111 64.055 63.100 -0.261 0.000 0.790 310 P CB 0.019 31.672 31.700 -0.078 0.000 0.780 311 W N -1.254 120.055 121.300 0.015 0.000 3.239 311 W HA 0.427 5.088 4.660 0.003 0.000 0.348 311 W C 1.121 177.699 176.519 0.098 0.000 1.183 311 W CA -0.420 56.953 57.345 0.047 0.000 1.819 311 W CB -1.134 28.337 29.460 0.019 0.000 1.091 311 W HN -0.116 nan 8.180 nan 0.000 0.629 312 E N 1.208 121.366 120.200 -0.070 0.000 2.160 312 E HA -0.198 4.152 4.350 0.001 0.000 0.195 312 E C 0.885 177.546 176.600 0.102 0.000 0.991 312 E CA 1.485 57.891 56.400 0.009 0.000 0.810 312 E CB -0.081 29.569 29.700 -0.083 0.000 0.742 312 E HN 0.266 nan 8.360 nan 0.000 0.466 313 D N -0.679 119.798 120.400 0.128 0.000 2.363 313 D HA -0.041 4.599 4.640 0.001 0.000 0.226 313 D C 0.646 176.878 176.300 -0.113 0.000 1.020 313 D CA 0.753 54.772 54.000 0.032 0.000 0.892 313 D CB 0.112 40.922 40.800 0.017 0.000 0.900 313 D HN 0.375 nan 8.370 nan 0.000 0.531 314 H N -1.140 117.991 119.070 0.102 0.000 2.916 314 H HA 0.237 4.793 4.556 0.001 0.000 0.262 314 H C 0.511 175.905 175.328 0.109 0.000 1.178 314 H CA -0.243 55.863 56.048 0.096 0.000 1.090 314 H CB 1.014 30.836 29.762 0.099 0.000 1.657 314 H HN 0.040 nan 8.280 nan 0.000 0.601 315 M N 0.808 120.535 119.600 0.210 0.000 2.241 315 M HA 0.105 4.586 4.480 0.001 0.000 0.335 315 M C 1.031 177.395 176.300 0.108 0.000 1.122 315 M CA 0.421 55.830 55.300 0.182 0.000 1.164 315 M CB 1.472 34.197 32.600 0.209 0.000 1.459 315 M HN 0.064 nan 8.290 nan 0.000 0.461 316 K N 1.505 121.959 120.400 0.091 0.000 2.214 316 K HA 0.299 4.619 4.320 0.001 0.000 0.201 316 K C 0.009 176.639 176.600 0.050 0.000 1.049 316 K CA 0.746 57.067 56.287 0.058 0.000 0.978 316 K CB 0.394 32.921 32.500 0.045 0.000 0.842 316 K HN 0.528 nan 8.250 nan 0.000 0.474 317 I N 2.109 122.715 120.570 0.061 0.000 2.337 317 I HA 0.175 4.346 4.170 0.001 0.000 0.285 317 I C 0.166 176.320 176.117 0.063 0.000 1.041 317 I CA -0.083 61.250 61.300 0.055 0.000 1.199 317 I CB 1.033 39.063 38.000 0.050 0.000 1.370 317 I HN 0.042 nan 8.210 nan 0.000 0.470 318 K N 3.602 124.034 120.400 0.053 0.000 2.517 318 K HA 0.179 4.499 4.320 0.001 0.000 0.210 318 K C -0.785 175.837 176.600 0.036 0.000 1.166 318 K CA -0.119 56.199 56.287 0.051 0.000 1.030 318 K CB 0.805 33.335 32.500 0.050 0.000 0.974 318 K HN 0.755 nan 8.250 nan 0.000 0.585 319 D N -2.530 117.892 120.400 0.036 0.000 2.626 319 D HA 0.181 4.822 4.640 0.001 0.000 0.278 319 D C 0.357 176.694 176.300 0.061 0.000 1.211 319 D CA -0.876 53.144 54.000 0.032 0.000 0.903 319 D CB 0.649 41.463 40.800 0.023 0.000 1.408 319 D HN -0.127 nan 8.370 nan 0.000 0.454 320 G N -1.037 107.813 108.800 0.083 0.000 3.327 320 G HA2 0.099 4.059 3.960 0.001 0.000 0.240 320 G HA3 0.099 4.059 3.960 0.001 0.000 0.240 320 G C 0.936 175.994 174.900 0.263 0.000 1.222 320 G CA 0.364 45.592 45.100 0.213 0.000 0.871 320 G HN 0.490 nan 8.290 nan 0.000 0.525 321 S N -0.116 115.656 115.700 0.119 0.000 2.474 321 S HA -0.013 4.457 4.470 0.001 0.000 0.235 321 S C 2.069 176.680 174.600 0.019 0.000 0.997 321 S CA 0.339 58.569 58.200 0.050 0.000 0.949 321 S CB -0.133 63.074 63.200 0.011 0.000 0.766 321 S HN 0.353 nan 8.310 nan 0.000 0.517 322 I N -0.708 119.885 120.570 0.039 0.000 2.830 322 I HA 0.024 4.194 4.170 0.001 0.000 0.263 322 I C 0.990 176.974 176.117 -0.221 0.000 1.230 322 I CA 0.983 62.236 61.300 -0.077 0.000 1.480 322 I CB 0.105 38.065 38.000 -0.068 0.000 1.095 322 I HN 0.246 nan 8.210 nan 0.000 0.455 323 Y N 0.118 120.416 120.300 -0.005 0.000 2.500 323 Y HA 0.382 4.932 4.550 0.000 0.000 0.246 323 Y C 1.275 177.017 175.900 -0.263 0.000 1.146 323 Y CA 0.325 58.381 58.100 -0.074 0.000 1.230 323 Y CB 1.133 39.621 38.460 0.046 0.000 1.214 323 Y HN 0.128 nan 8.280 nan 0.000 0.526 324 G N 0.017 108.744 108.800 -0.121 0.000 2.288 324 G HA2 -0.244 3.717 3.960 0.001 0.000 0.205 324 G HA3 -0.244 3.717 3.960 0.001 0.000 0.205 324 G C -0.869 173.816 174.900 -0.358 0.000 1.071 324 G CA -0.654 44.311 45.100 -0.224 0.000 0.788 324 G HN 0.182 nan 8.290 nan 0.000 0.491 325 Y N 0.089 120.350 120.300 -0.064 0.000 2.446 325 Y HA 0.616 5.166 4.550 0.000 0.000 0.338 325 Y C -1.587 174.118 175.900 -0.325 0.000 1.055 325 Y CA -2.522 55.445 58.100 -0.222 0.000 1.101 325 Y CB 1.644 40.045 38.460 -0.098 0.000 1.221 325 Y HN 0.073 nan 8.280 nan 0.000 0.460 326 P HA 0.033 nan 4.420 nan 0.000 0.271 326 P C 0.424 177.609 177.300 -0.191 0.000 1.216 326 P CA -0.101 62.807 63.100 -0.321 0.000 0.776 326 P CB 0.972 32.403 31.700 -0.448 0.000 0.881 327 T N -2.552 111.948 114.554 -0.091 0.000 3.163 327 T HA 0.025 4.375 4.350 0.001 0.000 0.252 327 T C 1.186 175.874 174.700 -0.021 0.000 1.056 327 T CA 0.647 62.725 62.100 -0.037 0.000 0.947 327 T CB -0.895 67.961 68.868 -0.019 0.000 1.016 327 T HN 0.465 nan 8.240 nan 0.000 0.554 328 T N -1.776 112.760 114.554 -0.029 0.000 2.939 328 T HA 0.557 4.907 4.350 0.001 0.000 0.254 328 T C 1.434 176.155 174.700 0.036 0.000 1.041 328 T CA 0.606 62.706 62.100 0.000 0.000 1.142 328 T CB -0.347 68.517 68.868 -0.006 0.000 0.874 328 T HN 1.078 nan 8.240 nan 0.000 0.452 329 G N -0.126 108.714 108.800 0.067 0.000 2.318 329 G HA2 0.436 4.396 3.960 0.001 0.000 0.367 329 G HA3 0.436 4.396 3.960 0.001 0.000 0.367 329 G C 0.256 175.276 174.900 0.200 0.000 1.260 329 G CA -0.118 45.063 45.100 0.135 0.000 1.055 329 G HN 1.695 nan 8.290 nan 0.000 0.484 330 G N -0.576 108.336 108.800 0.186 0.000 2.697 330 G HA2 0.235 4.195 3.960 0.001 0.000 0.240 330 G HA3 0.235 4.195 3.960 0.001 0.000 0.240 330 G C 0.104 175.117 174.900 0.189 0.000 1.346 330 G CA 1.208 46.402 45.100 0.157 0.000 0.887 330 G HN 2.051 nan 8.290 nan 0.000 0.569 331 R N -0.109 120.455 120.500 0.107 0.000 2.410 331 R HA 0.728 5.068 4.340 0.001 0.000 0.288 331 R C -0.031 176.369 176.300 0.166 0.000 1.051 331 R CA 0.088 56.201 56.100 0.021 0.000 1.021 331 R CB 0.193 30.476 30.300 -0.028 0.000 1.032 331 R HN 1.320 nan 8.270 nan 0.000 0.481 332 F N -0.014 119.947 119.950 0.018 0.000 2.713 332 F HA 0.628 5.155 4.527 0.000 0.000 0.311 332 F C 0.455 176.279 175.800 0.039 0.000 1.141 332 F CA -0.710 57.310 58.000 0.033 0.000 0.939 332 F CB 1.276 40.307 39.000 0.051 0.000 1.325 332 F HN 0.622 nan 8.300 nan 0.000 0.453 333 G N 0.963 109.922 108.800 0.264 0.000 2.131 333 G HA2 -0.164 3.796 3.960 0.001 0.000 0.223 333 G HA3 -0.164 3.796 3.960 0.001 0.000 0.223 333 G C 0.011 174.963 174.900 0.087 0.000 0.990 333 G CA -0.092 45.109 45.100 0.169 0.000 0.671 333 G HN 0.968 nan 8.290 nan 0.000 0.521 334 K N 0.000 120.447 120.400 0.078 0.000 2.780 334 K HA 0.000 4.320 4.320 0.001 0.000 0.191 334 K CA 0.000 56.323 56.287 0.060 0.000 0.838 334 K CB 0.000 32.531 32.500 0.051 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543