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 2psz_1_B DATA FIRST_RESID 34 DATA SEQUENCE TVTEPVGSYA RAERPQDFEG FVWRLDNDGK EALPRNFRTS ADALRAPEKK DATA SEQUENCE FHLDAAYVPS REGMDALHIS GSSAFTPAQL KNVAAKLREK TAGPIYDVDL DATA SEQUENCE RQESHGYLDG IPVSWYGERD WANLGKSQHE ALADERHRLH AALHKTVYIA DATA SEQUENCE PLGKHKLPEG GEVRRVQKVQ TEQEVAEAAG MRYFRIAATD HVWPTPENID DATA SEQUENCE RFLAFYRTLP QDAWLHFHCE AGVGRTTAFM VMTDMLKNPS VSLKDILYRQ DATA SEQUENCE HEIGGFYYGE FPIKTKDKDS WKTKYYREKI VMIEQFYRYV QENRADGYQT DATA SEQUENCE PWSVWLKSHP AKA 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.699 174.700 -0.003 0.000 1.109 34 T CA 0.000 62.096 62.100 -0.008 0.000 1.349 34 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 35 V N 3.437 123.351 119.914 -0.000 0.000 2.407 35 V HA 0.391 4.512 4.120 0.001 0.000 0.278 35 V C 1.339 177.443 176.094 0.016 0.000 1.037 35 V CA 0.032 62.338 62.300 0.010 0.000 0.900 35 V CB 1.312 33.142 31.823 0.013 0.000 0.983 35 V HN 0.684 nan 8.190 nan 0.000 0.459 36 T N 2.571 117.138 114.554 0.022 0.000 2.770 36 T HA 0.022 4.373 4.350 0.001 0.000 0.263 36 T C 0.465 175.191 174.700 0.043 0.000 1.039 36 T CA 1.002 63.118 62.100 0.026 0.000 1.142 36 T CB 0.046 68.928 68.868 0.023 0.000 0.868 36 T HN 0.620 nan 8.240 nan 0.000 0.435 37 E N 1.535 121.775 120.200 0.068 0.000 2.244 37 E HA 0.343 4.694 4.350 0.001 0.000 0.260 37 E C -2.593 174.092 176.600 0.141 0.000 0.884 37 E CA -2.211 54.253 56.400 0.107 0.000 0.777 37 E CB 1.989 31.780 29.700 0.151 0.000 1.197 37 E HN 0.232 nan 8.360 nan 0.000 0.416 38 P HA 0.167 nan 4.420 nan 0.000 0.274 38 P C 0.162 177.491 177.300 0.048 0.000 1.246 38 P CA -0.530 62.610 63.100 0.066 0.000 0.795 38 P CB 0.833 32.536 31.700 0.006 0.000 1.006 39 V N 0.819 120.719 119.914 -0.023 0.000 2.694 39 V HA 0.240 4.361 4.120 0.001 0.000 0.306 39 V C 1.793 177.743 176.094 -0.240 0.000 1.054 39 V CA 1.951 64.090 62.300 -0.270 0.000 1.161 39 V CB -0.434 31.277 31.823 -0.185 0.000 0.916 39 V HN 1.127 nan 8.190 nan 0.000 0.490 40 G N 3.948 112.533 108.800 -0.357 0.000 2.213 40 G HA2 -0.218 3.743 3.960 0.001 0.000 0.226 40 G HA3 -0.218 3.743 3.960 0.001 0.000 0.226 40 G C 0.539 175.505 174.900 0.109 0.000 0.992 40 G CA 0.217 45.291 45.100 -0.044 0.000 0.632 40 G HN 0.804 nan 8.290 nan 0.000 0.511 41 S N 0.104 115.824 115.700 0.034 0.000 2.941 41 S HA 0.389 4.860 4.470 0.001 0.000 0.251 41 S C 1.163 175.904 174.600 0.234 0.000 1.029 41 S CA -0.311 57.968 58.200 0.131 0.000 1.062 41 S CB 0.077 63.339 63.200 0.103 0.000 0.977 41 S HN 0.335 nan 8.310 nan 0.000 0.552 42 Y N 2.166 122.556 120.300 0.151 0.000 2.165 42 Y HA -0.159 4.392 4.550 0.001 0.000 0.286 42 Y C 2.632 178.658 175.900 0.211 0.000 1.155 42 Y CA 0.475 58.659 58.100 0.141 0.000 1.164 42 Y CB -1.173 37.328 38.460 0.069 0.000 0.978 42 Y HN 0.459 nan 8.280 nan 0.000 0.513 43 A N 0.221 123.306 122.820 0.442 0.000 2.024 43 A HA -0.237 4.084 4.320 0.001 0.000 0.220 43 A C 2.318 179.900 177.584 -0.004 0.000 1.164 43 A CA 1.489 53.617 52.037 0.152 0.000 0.643 43 A CB -0.677 18.237 19.000 -0.143 0.000 0.806 43 A HN 0.443 nan 8.150 nan 0.000 0.451 44 R N -0.691 119.843 120.500 0.056 0.000 2.241 44 R HA -0.058 4.283 4.340 0.001 0.000 0.224 44 R C 2.115 178.440 176.300 0.041 0.000 1.101 44 R CA 0.894 57.006 56.100 0.021 0.000 0.995 44 R CB -0.327 30.000 30.300 0.045 0.000 0.870 44 R HN 0.531 nan 8.270 nan 0.000 0.463 45 A N 0.881 123.752 122.820 0.084 0.000 2.123 45 A HA -0.021 4.300 4.320 0.001 0.000 0.214 45 A C 0.467 178.111 177.584 0.099 0.000 1.152 45 A CA 0.384 52.471 52.037 0.083 0.000 0.728 45 A CB 0.121 19.170 19.000 0.082 0.000 0.814 45 A HN 0.104 nan 8.150 nan 0.000 0.464 46 E N 0.722 120.982 120.200 0.101 0.000 2.383 46 E HA 0.157 4.508 4.350 0.001 0.000 0.264 46 E C -0.467 176.234 176.600 0.168 0.000 1.050 46 E CA -0.150 56.354 56.400 0.175 0.000 0.896 46 E CB 0.510 30.277 29.700 0.112 0.000 0.982 46 E HN 0.303 nan 8.360 nan 0.000 0.424 47 R N 3.062 123.730 120.500 0.280 0.000 2.196 47 R HA 0.145 4.486 4.340 0.001 0.000 0.340 47 R C -1.737 174.733 176.300 0.284 0.000 1.043 47 R CA -1.659 54.557 56.100 0.193 0.000 0.883 47 R CB 0.468 30.830 30.300 0.103 0.000 1.078 47 R HN 0.239 nan 8.270 nan 0.000 0.462 48 P HA -0.260 nan 4.420 nan 0.000 0.216 48 P C 1.236 178.646 177.300 0.183 0.000 1.150 48 P CA 1.202 64.427 63.100 0.209 0.000 0.843 48 P CB 0.218 31.969 31.700 0.086 0.000 0.787 49 Q N -0.732 119.117 119.800 0.082 0.000 2.364 49 Q HA -0.168 4.173 4.340 0.001 0.000 0.209 49 Q C 0.527 176.487 176.000 -0.067 0.000 0.977 49 Q CA 1.472 57.285 55.803 0.018 0.000 0.885 49 Q CB -0.999 27.737 28.738 -0.003 0.000 0.941 49 Q HN 0.299 nan 8.270 nan 0.000 0.464 50 D N -0.282 120.010 120.400 -0.180 0.000 2.339 50 D HA 0.100 4.741 4.640 0.001 0.000 0.217 50 D C -0.275 175.526 176.300 -0.832 0.000 1.050 50 D CA 0.216 53.895 54.000 -0.534 0.000 0.856 50 D CB 0.057 40.414 40.800 -0.738 0.000 0.922 50 D HN 0.289 nan 8.370 nan 0.000 0.518 51 F N 0.871 120.829 119.950 0.013 0.000 2.777 51 F HA 0.181 4.709 4.527 0.001 0.000 0.361 51 F C 0.565 176.358 175.800 -0.011 0.000 1.254 51 F CA -0.746 57.251 58.000 -0.004 0.000 1.181 51 F CB 0.347 39.394 39.000 0.078 0.000 1.082 51 F HN -0.350 nan 8.300 nan 0.000 0.510 52 E N 1.182 121.443 120.200 0.102 0.000 2.398 52 E HA 0.207 4.558 4.350 0.001 0.000 0.263 52 E C 0.774 177.391 176.600 0.028 0.000 1.046 52 E CA -0.093 56.362 56.400 0.091 0.000 0.908 52 E CB 1.051 30.806 29.700 0.092 0.000 0.963 52 E HN 0.373 nan 8.360 nan 0.000 0.431 53 G N 1.174 109.930 108.800 -0.073 0.000 2.484 53 G HA2 0.167 4.128 3.960 0.001 0.000 0.235 53 G HA3 0.167 4.128 3.960 0.001 0.000 0.235 53 G C 0.003 174.510 174.900 -0.656 0.000 1.282 53 G CA -0.211 44.481 45.100 -0.680 0.000 0.857 53 G HN 0.602 nan 8.290 nan 0.000 0.571 54 F N -0.245 119.061 119.950 -1.073 0.000 2.975 54 F HA 0.579 5.107 4.527 0.001 0.000 0.366 54 F C -0.371 174.968 175.800 -0.767 0.000 1.071 54 F CA -0.718 56.885 58.000 -0.661 0.000 1.102 54 F CB 0.162 39.006 39.000 -0.260 0.000 1.176 54 F HN 0.576 nan 8.300 nan 0.000 0.545 55 V N 0.052 119.030 119.914 -1.559 0.000 3.167 55 V HA 0.344 4.464 4.120 0.001 0.000 0.293 55 V C -1.915 173.823 176.094 -0.593 0.000 1.379 55 V CA -1.154 60.704 62.300 -0.735 0.000 1.019 55 V CB 1.852 33.478 31.823 -0.328 0.000 1.115 55 V HN 0.273 nan 8.190 nan 0.000 0.442 56 W N 5.478 126.782 121.300 0.007 0.000 2.507 56 W HA 0.487 5.147 4.660 0.001 0.000 0.334 56 W C 0.801 177.246 176.519 -0.123 0.000 1.165 56 W CA -0.200 57.196 57.345 0.084 0.000 1.460 56 W CB 0.481 30.021 29.460 0.134 0.000 1.404 56 W HN 0.403 nan 8.180 nan 0.000 0.435 57 R N 3.622 124.182 120.500 0.100 0.000 2.390 57 R HA 0.193 4.534 4.340 0.001 0.000 0.291 57 R C -0.411 175.879 176.300 -0.017 0.000 1.070 57 R CA -0.899 55.162 56.100 -0.065 0.000 1.014 57 R CB 0.824 31.019 30.300 -0.177 0.000 1.007 57 R HN 0.425 nan 8.270 nan 0.000 0.466 58 L N 5.057 126.235 121.223 -0.075 0.000 2.456 58 L HA 0.074 4.415 4.340 0.001 0.000 0.277 58 L C 0.389 177.221 176.870 -0.063 0.000 1.124 58 L CA 0.603 55.406 54.840 -0.062 0.000 0.880 58 L CB 0.676 42.696 42.059 -0.066 0.000 1.192 58 L HN 0.632 nan 8.230 nan 0.000 0.463 59 D N 3.005 123.369 120.400 -0.061 0.000 2.234 59 D HA 0.009 4.650 4.640 0.001 0.000 0.205 59 D C 0.173 176.442 176.300 -0.051 0.000 0.962 59 D CA 0.905 54.862 54.000 -0.071 0.000 0.855 59 D CB 0.177 40.909 40.800 -0.114 0.000 0.951 59 D HN 0.556 nan 8.370 nan 0.000 0.500 60 N N 0.308 118.990 118.700 -0.031 0.000 2.554 60 N HA -0.039 4.702 4.740 0.001 0.000 0.271 60 N C -0.831 174.687 175.510 0.013 0.000 1.081 60 N CA -0.201 52.852 53.050 0.004 0.000 0.994 60 N CB 1.850 40.356 38.487 0.032 0.000 1.641 60 N HN -0.257 nan 8.380 nan 0.000 0.511 61 D N 1.694 122.103 120.400 0.015 0.000 2.371 61 D HA 0.115 4.756 4.640 0.001 0.000 0.221 61 D C 1.205 177.519 176.300 0.024 0.000 0.986 61 D CA 1.017 55.026 54.000 0.014 0.000 0.899 61 D CB -0.307 40.499 40.800 0.011 0.000 0.902 61 D HN 0.852 nan 8.370 nan 0.000 0.530 62 G N 0.468 109.290 108.800 0.036 0.000 2.168 62 G HA2 -0.364 3.597 3.960 0.001 0.000 0.257 62 G HA3 -0.364 3.597 3.960 0.001 0.000 0.257 62 G C 1.166 176.082 174.900 0.026 0.000 0.997 62 G CA 0.604 45.728 45.100 0.040 0.000 0.708 62 G HN 0.293 nan 8.290 nan 0.000 0.520 63 K N -0.047 120.367 120.400 0.024 0.000 2.167 63 K HA 0.084 4.405 4.320 0.001 0.000 0.203 63 K C 1.168 177.777 176.600 0.015 0.000 1.052 63 K CA 0.723 57.020 56.287 0.017 0.000 0.956 63 K CB 0.076 32.586 32.500 0.017 0.000 0.735 63 K HN 0.562 nan 8.250 nan 0.000 0.451 64 E N -0.223 119.989 120.200 0.020 0.000 2.283 64 E HA 0.271 4.622 4.350 0.001 0.000 0.267 64 E C 0.783 177.383 176.600 0.000 0.000 1.045 64 E CA -0.188 56.221 56.400 0.014 0.000 0.884 64 E CB 1.260 30.977 29.700 0.027 0.000 1.106 64 E HN -0.031 nan 8.360 nan 0.000 0.408 65 A N 2.044 124.853 122.820 -0.019 0.000 2.014 65 A HA 0.029 4.350 4.320 0.001 0.000 0.218 65 A C 0.871 178.408 177.584 -0.077 0.000 1.163 65 A CA 0.966 52.974 52.037 -0.048 0.000 0.652 65 A CB 0.016 18.980 19.000 -0.060 0.000 0.808 65 A HN 0.444 nan 8.150 nan 0.000 0.449 66 L N -0.576 120.609 121.223 -0.064 0.000 2.309 66 L HA 0.409 4.750 4.340 0.001 0.000 0.261 66 L C -2.373 174.510 176.870 0.022 0.000 1.021 66 L CA -2.667 52.114 54.840 -0.099 0.000 0.823 66 L CB 2.297 44.238 42.059 -0.197 0.000 1.366 66 L HN -0.039 nan 8.230 nan 0.000 0.423 67 P HA 0.147 nan 4.420 nan 0.000 0.274 67 P C -1.013 176.417 177.300 0.218 0.000 1.260 67 P CA -0.559 62.664 63.100 0.206 0.000 0.793 67 P CB 0.572 32.491 31.700 0.366 0.000 1.048 68 R N 0.757 121.378 120.500 0.203 0.000 2.637 68 R HA 0.147 4.488 4.340 0.001 0.000 0.269 68 R C 0.865 177.309 176.300 0.241 0.000 1.089 68 R CA -0.329 55.884 56.100 0.189 0.000 1.177 68 R CB -0.873 29.510 30.300 0.138 0.000 1.091 68 R HN 0.568 nan 8.270 nan 0.000 0.540 69 N N 0.179 119.005 118.700 0.210 0.000 2.693 69 N HA -0.259 4.482 4.740 0.001 0.000 0.249 69 N C -0.469 175.188 175.510 0.245 0.000 1.119 69 N CA 0.688 53.857 53.050 0.199 0.000 0.717 69 N CB -1.307 37.284 38.487 0.173 0.000 1.071 69 N HN 0.459 nan 8.380 nan 0.000 0.555 70 F N 2.303 122.356 119.950 0.171 0.000 2.538 70 F HA 0.224 4.752 4.527 0.001 0.000 0.371 70 F C 1.080 176.991 175.800 0.186 0.000 1.087 70 F CA -0.034 58.092 58.000 0.209 0.000 1.250 70 F CB 0.535 39.639 39.000 0.174 0.000 1.110 70 F HN 0.130 nan 8.300 nan 0.000 0.570 71 R N 3.356 123.476 120.500 -0.633 0.000 2.690 71 R HA 0.514 4.855 4.340 0.001 0.000 0.269 71 R C -1.751 174.320 176.300 -0.381 0.000 1.037 71 R CA -0.440 55.419 56.100 -0.401 0.000 0.877 71 R CB 0.935 31.176 30.300 -0.098 0.000 1.255 71 R HN 0.698 nan 8.270 nan 0.000 0.467 72 T N -2.288 112.192 114.554 -0.122 0.000 2.916 72 T HA 0.320 4.671 4.350 0.001 0.000 0.292 72 T C 0.824 175.594 174.700 0.116 0.000 1.064 72 T CA -0.128 62.040 62.100 0.112 0.000 1.011 72 T CB 1.617 70.693 68.868 0.347 0.000 1.152 72 T HN 0.611 nan 8.240 nan 0.000 0.510 73 S N 0.254 116.027 115.700 0.120 0.000 2.603 73 S HA 0.145 4.616 4.470 0.001 0.000 0.229 73 S C 1.804 176.460 174.600 0.094 0.000 0.972 73 S CA 0.254 58.492 58.200 0.063 0.000 0.935 73 S CB -0.592 62.601 63.200 -0.013 0.000 0.769 73 S HN 1.044 nan 8.310 nan 0.000 0.536 74 A N 0.921 123.840 122.820 0.165 0.000 2.267 74 A HA 0.257 4.577 4.320 0.001 0.000 0.213 74 A C 0.223 177.877 177.584 0.118 0.000 1.192 74 A CA -0.256 51.876 52.037 0.159 0.000 0.851 74 A CB -0.044 19.097 19.000 0.235 0.000 0.881 74 A HN 0.388 nan 8.150 nan 0.000 0.494 75 D N 0.797 121.258 120.400 0.102 0.000 2.357 75 D HA 0.436 5.077 4.640 0.001 0.000 0.242 75 D C 0.502 176.835 176.300 0.055 0.000 1.153 75 D CA 0.517 54.563 54.000 0.076 0.000 0.918 75 D CB 0.803 41.639 40.800 0.060 0.000 1.181 75 D HN 0.293 nan 8.370 nan 0.000 0.435 76 A N 1.270 124.117 122.820 0.046 0.000 2.407 76 A HA 0.340 4.661 4.320 0.001 0.000 0.248 76 A C 0.229 177.826 177.584 0.022 0.000 1.082 76 A CA -0.468 51.589 52.037 0.033 0.000 0.785 76 A CB 0.037 19.055 19.000 0.030 0.000 1.020 76 A HN 0.525 nan 8.150 nan 0.000 0.489 77 L N 2.154 123.387 121.223 0.017 0.000 2.380 77 L HA 0.321 4.662 4.340 0.001 0.000 0.273 77 L C 0.760 177.630 176.870 -0.000 0.000 1.138 77 L CA -0.003 54.843 54.840 0.010 0.000 0.832 77 L CB 0.337 42.410 42.059 0.024 0.000 1.124 77 L HN 0.812 nan 8.230 nan 0.000 0.454 78 R N 1.721 122.207 120.500 -0.024 0.000 2.797 78 R HA 0.713 5.054 4.340 0.001 0.000 0.251 78 R C -0.300 175.984 176.300 -0.026 0.000 1.107 78 R CA -0.909 55.175 56.100 -0.026 0.000 1.084 78 R CB 0.842 31.116 30.300 -0.044 0.000 1.205 78 R HN 0.700 nan 8.270 nan 0.000 0.515 79 A N 2.351 125.164 122.820 -0.013 0.000 2.483 79 A HA 0.244 4.564 4.320 0.001 0.000 0.238 79 A C -1.889 175.692 177.584 -0.005 0.000 1.070 79 A CA -0.942 51.099 52.037 0.006 0.000 0.770 79 A CB -0.504 18.500 19.000 0.007 0.000 1.008 79 A HN 0.471 nan 8.150 nan 0.000 0.497 80 P HA 0.162 nan 4.420 nan 0.000 0.274 80 P C -0.547 176.847 177.300 0.156 0.000 1.231 80 P CA -0.231 62.955 63.100 0.143 0.000 0.790 80 P CB 0.562 32.324 31.700 0.103 0.000 0.951 81 E N 1.270 121.688 120.200 0.364 0.000 2.384 81 E HA -0.018 4.333 4.350 0.001 0.000 0.266 81 E C 1.226 177.784 176.600 -0.070 0.000 1.012 81 E CA -0.048 56.428 56.400 0.126 0.000 0.901 81 E CB 0.501 30.314 29.700 0.189 0.000 0.967 81 E HN 0.335 nan 8.360 nan 0.000 0.435 82 K N 2.958 123.261 120.400 -0.163 0.000 2.152 82 K HA -0.230 4.091 4.320 0.001 0.000 0.206 82 K C 1.876 178.193 176.600 -0.472 0.000 1.048 82 K CA 1.551 57.666 56.287 -0.287 0.000 0.933 82 K CB -0.099 32.260 32.500 -0.236 0.000 0.721 82 K HN 0.441 nan 8.250 nan 0.000 0.447 83 K N 0.333 120.446 120.400 -0.478 0.000 2.281 83 K HA -0.132 4.189 4.320 0.001 0.000 0.203 83 K C 1.328 177.593 176.600 -0.559 0.000 1.046 83 K CA 1.409 57.376 56.287 -0.534 0.000 0.938 83 K CB -0.240 31.865 32.500 -0.658 0.000 0.737 83 K HN 0.097 nan 8.250 nan 0.000 0.458 84 F N 0.714 120.416 119.950 -0.414 0.000 2.797 84 F HA 0.138 4.666 4.527 0.002 0.000 0.302 84 F C -0.238 175.438 175.800 -0.206 0.000 1.130 84 F CA -0.296 57.408 58.000 -0.493 0.000 1.387 84 F CB -0.435 37.985 39.000 -0.967 0.000 1.107 84 F HN 0.072 nan 8.300 nan 0.000 0.577 85 H N 0.436 119.432 119.070 -0.123 0.000 2.506 85 H HA -0.155 4.402 4.556 0.001 0.000 0.323 85 H C -0.194 175.073 175.328 -0.103 0.000 1.076 85 H CA -0.034 55.969 56.048 -0.076 0.000 1.108 85 H CB -1.734 28.015 29.762 -0.021 0.000 1.569 85 H HN 0.236 nan 8.280 nan 0.000 0.399 86 L N -0.450 120.700 121.223 -0.122 0.000 2.397 86 L HA 0.338 4.679 4.340 0.001 0.000 0.266 86 L C 0.939 177.838 176.870 0.049 0.000 1.040 86 L CA -0.983 53.781 54.840 -0.128 0.000 0.800 86 L CB 0.640 42.423 42.059 -0.459 0.000 1.324 86 L HN 0.179 nan 8.230 nan 0.000 0.469 87 D N 0.312 120.834 120.400 0.204 0.000 2.393 87 D HA 0.233 4.874 4.640 0.001 0.000 0.232 87 D C 0.624 177.065 176.300 0.234 0.000 1.192 87 D CA -0.115 53.999 54.000 0.190 0.000 0.882 87 D CB 1.640 42.537 40.800 0.162 0.000 1.038 87 D HN 0.563 nan 8.370 nan 0.000 0.499 88 A N 3.542 126.444 122.820 0.136 0.000 2.125 88 A HA 0.023 4.343 4.320 0.001 0.000 0.219 88 A C 1.901 179.548 177.584 0.107 0.000 1.156 88 A CA 1.399 53.506 52.037 0.116 0.000 0.671 88 A CB -0.099 18.934 19.000 0.056 0.000 0.794 88 A HN 0.576 nan 8.150 nan 0.000 0.459 89 A N -2.039 120.843 122.820 0.104 0.000 2.178 89 A HA 0.263 4.583 4.320 0.001 0.000 0.211 89 A C 0.701 178.326 177.584 0.069 0.000 1.157 89 A CA -0.138 51.940 52.037 0.069 0.000 0.780 89 A CB -0.360 18.673 19.000 0.055 0.000 0.828 89 A HN 0.486 nan 8.150 nan 0.000 0.476 90 Y N 0.613 120.901 120.300 -0.020 0.000 2.465 90 Y HA 0.368 4.918 4.550 0.001 0.000 0.331 90 Y C -0.277 175.570 175.900 -0.089 0.000 1.102 90 Y CA -0.242 57.792 58.100 -0.110 0.000 1.358 90 Y CB 0.758 39.042 38.460 -0.294 0.000 1.213 90 Y HN -0.082 nan 8.280 nan 0.000 0.525 91 V N 9.767 129.226 119.914 -0.757 0.000 2.294 91 V HA 0.279 4.400 4.120 0.001 0.000 0.272 91 V C -1.971 173.666 176.094 -0.762 0.000 1.027 91 V CA -1.740 60.244 62.300 -0.527 0.000 0.823 91 V CB 0.602 32.241 31.823 -0.305 0.000 1.030 91 V HN 0.717 nan 8.190 nan 0.000 0.457 92 P HA 0.144 nan 4.420 nan 0.000 0.274 92 P C 0.014 177.243 177.300 -0.118 0.000 1.231 92 P CA -0.026 62.948 63.100 -0.210 0.000 0.790 92 P CB 1.097 32.866 31.700 0.116 0.000 0.951 93 S N 1.585 117.253 115.700 -0.053 0.000 2.562 93 S HA 0.064 4.535 4.470 0.001 0.000 0.281 93 S C 0.961 175.564 174.600 0.005 0.000 1.333 93 S CA -0.310 57.875 58.200 -0.025 0.000 1.052 93 S CB -0.146 63.056 63.200 0.003 0.000 0.884 93 S HN 0.336 nan 8.310 nan 0.000 0.506 94 R N 1.526 122.025 120.500 -0.000 0.000 2.393 94 R HA 0.147 4.488 4.340 0.001 0.000 0.244 94 R C -0.181 176.127 176.300 0.013 0.000 0.920 94 R CA -0.252 55.855 56.100 0.012 0.000 1.076 94 R CB 0.097 30.403 30.300 0.009 0.000 1.119 94 R HN 0.641 nan 8.270 nan 0.000 0.524 95 E N 0.853 121.060 120.200 0.011 0.000 2.694 95 E HA -0.052 4.299 4.350 0.001 0.000 0.250 95 E C 1.065 177.670 176.600 0.009 0.000 0.963 95 E CA 1.463 57.869 56.400 0.010 0.000 0.949 95 E CB 0.093 29.801 29.700 0.013 0.000 0.911 95 E HN 0.423 nan 8.360 nan 0.000 0.500 96 G N 4.272 113.071 108.800 -0.002 0.000 2.199 96 G HA2 -0.356 3.605 3.960 0.001 0.000 0.254 96 G HA3 -0.356 3.605 3.960 0.001 0.000 0.254 96 G C 1.027 175.906 174.900 -0.036 0.000 0.982 96 G CA 0.526 45.616 45.100 -0.018 0.000 0.632 96 G HN 0.545 nan 8.290 nan 0.000 0.529 97 M N 0.076 119.667 119.600 -0.015 0.000 2.175 97 M HA 0.012 4.493 4.480 0.001 0.000 0.264 97 M C 1.927 178.211 176.300 -0.026 0.000 1.063 97 M CA 1.873 57.165 55.300 -0.014 0.000 1.119 97 M CB -0.315 32.294 32.600 0.015 0.000 1.377 97 M HN 0.095 nan 8.290 nan 0.000 0.415 98 D N 0.564 120.957 120.400 -0.011 0.000 2.219 98 D HA -0.045 4.596 4.640 0.001 0.000 0.205 98 D C 1.660 177.915 176.300 -0.076 0.000 0.970 98 D CA 1.230 55.242 54.000 0.020 0.000 0.851 98 D CB 0.070 40.898 40.800 0.046 0.000 0.943 98 D HN 0.334 nan 8.370 nan 0.000 0.488 99 A N -0.103 122.590 122.820 -0.212 0.000 2.267 99 A HA 0.105 4.426 4.320 0.001 0.000 0.213 99 A C 1.829 178.964 177.584 -0.749 0.000 1.192 99 A CA -0.133 51.595 52.037 -0.515 0.000 0.851 99 A CB -0.090 18.771 19.000 -0.232 0.000 0.881 99 A HN 0.149 nan 8.150 nan 0.000 0.494 100 L N 0.028 121.004 121.223 -0.412 0.000 2.012 100 L HA -0.142 4.199 4.340 0.001 0.000 0.210 100 L C 0.738 177.404 176.870 -0.341 0.000 1.073 100 L CA 2.549 57.226 54.840 -0.271 0.000 0.748 100 L CB -1.033 40.947 42.059 -0.132 0.000 0.891 100 L HN 0.703 nan 8.230 nan 0.000 0.431 101 H N -1.206 117.607 119.070 -0.429 0.000 2.819 101 H HA -0.128 4.429 4.556 0.001 0.000 0.323 101 H C -0.128 174.250 175.328 -1.584 0.000 1.243 101 H CA 0.357 55.744 56.048 -1.102 0.000 1.163 101 H CB -1.920 27.559 29.762 -0.470 0.000 1.493 101 H HN 0.569 nan 8.280 nan 0.000 0.434 102 I N -2.108 117.880 120.570 -0.970 0.000 3.042 102 I HA 0.845 5.016 4.170 0.001 0.000 0.310 102 I C -0.052 176.027 176.117 -0.063 0.000 1.117 102 I CA -0.688 60.309 61.300 -0.505 0.000 1.003 102 I CB 2.694 40.715 38.000 0.034 0.000 1.228 102 I HN 0.140 nan 8.210 nan 0.000 0.443 103 S N 1.336 117.207 115.700 0.284 0.000 2.596 103 S HA 0.945 5.415 4.470 0.001 0.000 0.270 103 S C -0.664 174.038 174.600 0.169 0.000 1.155 103 S CA -0.351 58.059 58.200 0.349 0.000 0.827 103 S CB 1.399 65.014 63.200 0.692 0.000 1.130 103 S HN 1.364 nan 8.310 nan 0.000 0.467 104 G N -0.226 108.598 108.800 0.041 0.000 2.690 104 G HA2 0.827 4.788 3.960 0.001 0.000 0.291 104 G HA3 0.827 4.788 3.960 0.001 0.000 0.291 104 G C -0.856 174.139 174.900 0.158 0.000 1.403 104 G CA -0.198 44.897 45.100 -0.008 0.000 0.864 104 G HN 1.894 nan 8.290 nan 0.000 0.480 105 S N -1.294 114.564 115.700 0.263 0.000 2.656 105 S HA 0.766 5.236 4.470 0.001 0.000 0.265 105 S C 0.013 174.846 174.600 0.389 0.000 1.132 105 S CA 0.218 58.682 58.200 0.439 0.000 0.819 105 S CB 0.863 64.517 63.200 0.756 0.000 1.119 105 S HN 2.002 nan 8.310 nan 0.000 0.476 106 S N 1.318 117.217 115.700 0.332 0.000 2.632 106 S HA 0.809 5.279 4.470 0.001 0.000 0.267 106 S C 0.882 175.578 174.600 0.160 0.000 1.193 106 S CA -0.308 58.025 58.200 0.222 0.000 1.003 106 S CB -0.100 63.194 63.200 0.158 0.000 1.073 106 S HN 1.912 nan 8.310 nan 0.000 0.553 107 A N 0.080 122.875 122.820 -0.040 0.000 2.387 107 A HA 0.595 4.916 4.320 0.001 0.000 0.251 107 A C -0.141 177.253 177.584 -0.315 0.000 1.113 107 A CA -0.265 51.506 52.037 -0.444 0.000 0.794 107 A CB -0.765 18.046 19.000 -0.315 0.000 1.069 107 A HN 1.266 nan 8.150 nan 0.000 0.506 108 F N -2.839 117.129 119.950 0.029 0.000 2.713 108 F HA 0.617 5.145 4.527 0.002 0.000 0.311 108 F C 0.103 175.992 175.800 0.148 0.000 1.141 108 F CA -0.578 57.457 58.000 0.059 0.000 0.939 108 F CB 0.620 39.632 39.000 0.019 0.000 1.325 108 F HN 0.700 nan 8.300 nan 0.000 0.453 109 T N -2.211 112.568 114.554 0.374 0.000 2.849 109 T HA 0.432 4.783 4.350 0.001 0.000 0.284 109 T C -2.263 172.599 174.700 0.269 0.000 1.004 109 T CA -1.745 60.551 62.100 0.326 0.000 1.021 109 T CB 1.517 70.483 68.868 0.164 0.000 1.013 109 T HN 0.411 nan 8.240 nan 0.000 0.527 110 P HA -0.096 nan 4.420 nan 0.000 0.216 110 P C 1.708 178.965 177.300 -0.071 0.000 1.153 110 P CA 1.741 64.793 63.100 -0.079 0.000 0.858 110 P CB -0.316 31.283 31.700 -0.168 0.000 0.789 111 A N -0.481 122.316 122.820 -0.038 0.000 1.902 111 A HA -0.287 4.034 4.320 0.001 0.000 0.217 111 A C 2.240 179.775 177.584 -0.083 0.000 1.181 111 A CA 1.774 53.774 52.037 -0.061 0.000 0.623 111 A CB -1.381 17.596 19.000 -0.037 0.000 0.818 111 A HN 0.209 nan 8.150 nan 0.000 0.443 112 Q N -1.203 118.572 119.800 -0.041 0.000 2.084 112 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 112 Q C 2.078 177.948 176.000 -0.218 0.000 0.978 112 Q CA 1.456 57.214 55.803 -0.075 0.000 0.844 112 Q CB -0.343 28.424 28.738 0.048 0.000 0.898 112 Q HN 0.561 nan 8.270 nan 0.000 0.426 113 L N 1.271 122.315 121.223 -0.298 0.000 2.083 113 L HA -0.182 4.159 4.340 0.001 0.000 0.209 113 L C 1.822 178.466 176.870 -0.378 0.000 1.083 113 L CA 1.816 56.312 54.840 -0.574 0.000 0.752 113 L CB -0.203 41.432 42.059 -0.706 0.000 0.899 113 L HN 0.016 nan 8.230 nan 0.000 0.433 114 K N -0.730 119.517 120.400 -0.255 0.000 2.097 114 K HA -0.127 4.193 4.320 0.001 0.000 0.206 114 K C 1.833 178.304 176.600 -0.214 0.000 1.049 114 K CA 1.270 57.433 56.287 -0.207 0.000 0.933 114 K CB -0.225 32.184 32.500 -0.153 0.000 0.717 114 K HN 0.378 nan 8.250 nan 0.000 0.442 115 N N 0.680 119.247 118.700 -0.222 0.000 2.142 115 N HA -0.122 4.619 4.740 0.001 0.000 0.186 115 N C 1.863 177.187 175.510 -0.310 0.000 1.023 115 N CA 0.833 53.745 53.050 -0.232 0.000 0.852 115 N CB -0.388 37.971 38.487 -0.214 0.000 0.998 115 N HN -0.065 nan 8.380 nan 0.000 0.424 116 V N 1.637 121.317 119.914 -0.391 0.000 2.261 116 V HA -0.218 3.903 4.120 0.001 0.000 0.246 116 V C 2.425 178.312 176.094 -0.345 0.000 1.047 116 V CA 1.889 63.907 62.300 -0.471 0.000 1.015 116 V CB -1.017 30.467 31.823 -0.566 0.000 0.642 116 V HN 0.300 nan 8.190 nan 0.000 0.446 117 A N -0.066 122.568 122.820 -0.310 0.000 1.883 117 A HA -0.200 4.121 4.320 0.001 0.000 0.217 117 A C 2.436 179.890 177.584 -0.217 0.000 1.186 117 A CA 2.423 54.314 52.037 -0.243 0.000 0.624 117 A CB -0.931 17.947 19.000 -0.204 0.000 0.822 117 A HN 0.607 nan 8.150 nan 0.000 0.444 118 A N -0.186 122.514 122.820 -0.200 0.000 1.883 118 A HA -0.224 4.097 4.320 0.001 0.000 0.217 118 A C 2.168 179.647 177.584 -0.175 0.000 1.186 118 A CA 2.205 54.142 52.037 -0.167 0.000 0.624 118 A CB -0.541 18.371 19.000 -0.147 0.000 0.822 118 A HN 0.593 nan 8.150 nan 0.000 0.444 119 K N -0.307 119.975 120.400 -0.197 0.000 2.057 119 K HA -0.082 4.239 4.320 0.001 0.000 0.207 119 K C 1.849 178.320 176.600 -0.216 0.000 1.049 119 K CA 1.520 57.702 56.287 -0.174 0.000 0.931 119 K CB -0.313 32.076 32.500 -0.186 0.000 0.714 119 K HN 0.492 nan 8.250 nan 0.000 0.440 120 L N 0.428 121.471 121.223 -0.300 0.000 2.217 120 L HA -0.074 4.267 4.340 0.001 0.000 0.211 120 L C 2.582 179.174 176.870 -0.464 0.000 1.107 120 L CA 0.595 55.106 54.840 -0.548 0.000 0.783 120 L CB -0.322 41.342 42.059 -0.659 0.000 0.919 120 L HN 0.142 nan 8.230 nan 0.000 0.442 121 R N 1.064 121.392 120.500 -0.286 0.000 2.189 121 R HA -0.147 4.194 4.340 0.001 0.000 0.223 121 R C 1.812 178.012 176.300 -0.167 0.000 1.092 121 R CA 1.297 57.276 56.100 -0.200 0.000 0.989 121 R CB -0.311 29.900 30.300 -0.147 0.000 0.876 121 R HN 0.389 nan 8.270 nan 0.000 0.457 122 E N -0.231 119.869 120.200 -0.167 0.000 2.418 122 E HA -0.087 4.264 4.350 0.001 0.000 0.197 122 E C 1.031 177.566 176.600 -0.108 0.000 1.026 122 E CA 0.729 57.061 56.400 -0.114 0.000 0.862 122 E CB 0.168 29.814 29.700 -0.090 0.000 0.799 122 E HN 0.334 nan 8.360 nan 0.000 0.518 123 K N -0.117 120.172 120.400 -0.185 0.000 2.353 123 K HA 0.097 4.418 4.320 0.001 0.000 0.195 123 K C 0.498 177.036 176.600 -0.103 0.000 1.031 123 K CA 0.254 56.459 56.287 -0.137 0.000 1.079 123 K CB 1.193 33.535 32.500 -0.264 0.000 0.857 123 K HN -0.108 nan 8.250 nan 0.000 0.535 124 T N -1.883 112.594 114.554 -0.128 0.000 2.786 124 T HA 0.446 4.797 4.350 0.001 0.000 0.316 124 T C -1.324 173.343 174.700 -0.054 0.000 1.503 124 T CA -0.396 61.659 62.100 -0.075 0.000 1.019 124 T CB 1.759 70.610 68.868 -0.028 0.000 1.415 124 T HN -0.061 nan 8.240 nan 0.000 0.496 125 A N 1.154 123.960 122.820 -0.023 0.000 2.470 125 A HA 0.694 5.015 4.320 0.001 0.000 0.251 125 A C 1.005 178.590 177.584 0.001 0.000 1.245 125 A CA 0.512 52.540 52.037 -0.016 0.000 0.932 125 A CB -0.259 18.736 19.000 -0.008 0.000 1.037 125 A HN 1.036 nan 8.150 nan 0.000 0.522 126 G N 0.538 109.352 108.800 0.023 0.000 2.535 126 G HA2 0.538 4.499 3.960 0.001 0.000 0.303 126 G HA3 0.538 4.499 3.960 0.001 0.000 0.303 126 G C -2.698 172.235 174.900 0.054 0.000 1.237 126 G CA -1.669 43.461 45.100 0.050 0.000 0.986 126 G HN 0.110 nan 8.290 nan 0.000 0.494 127 P HA 0.231 nan 4.420 nan 0.000 0.271 127 P C -0.593 176.759 177.300 0.087 0.000 1.216 127 P CA 0.116 63.214 63.100 -0.003 0.000 0.776 127 P CB 1.275 32.928 31.700 -0.077 0.000 0.881 128 I N 3.706 124.283 120.570 0.013 0.000 2.312 128 I HA 0.237 4.408 4.170 0.001 0.000 0.290 128 I C -0.084 176.094 176.117 0.102 0.000 1.008 128 I CA -0.802 60.582 61.300 0.140 0.000 1.226 128 I CB 0.436 38.451 38.000 0.026 0.000 1.371 128 I HN 0.270 nan 8.210 nan 0.000 0.468 129 Y N 3.519 123.955 120.300 0.228 0.000 2.330 129 Y HA 0.221 4.771 4.550 0.001 0.000 0.336 129 Y C 0.275 176.314 175.900 0.231 0.000 1.036 129 Y CA -0.831 57.404 58.100 0.224 0.000 1.125 129 Y CB 1.026 39.644 38.460 0.263 0.000 1.194 129 Y HN 0.464 nan 8.280 nan 0.000 0.469 130 D N 2.823 123.450 120.400 0.378 0.000 2.411 130 D HA 0.210 4.851 4.640 0.001 0.000 0.225 130 D C -1.113 175.344 176.300 0.263 0.000 1.156 130 D CA -0.148 54.091 54.000 0.400 0.000 0.874 130 D CB 0.519 41.596 40.800 0.462 0.000 1.034 130 D HN 0.227 nan 8.370 nan 0.000 0.502 131 V N 4.793 124.794 119.914 0.145 0.000 2.322 131 V HA 0.112 4.232 4.120 0.001 0.000 0.258 131 V C 0.383 176.394 176.094 -0.138 0.000 1.074 131 V CA -0.757 61.495 62.300 -0.080 0.000 0.909 131 V CB 0.702 32.370 31.823 -0.260 0.000 1.090 131 V HN 0.518 nan 8.190 nan 0.000 0.486 132 D N 4.781 125.031 120.400 -0.251 0.000 2.338 132 D HA 0.173 4.814 4.640 0.001 0.000 0.255 132 D C 0.637 176.697 176.300 -0.400 0.000 1.237 132 D CA -0.006 53.799 54.000 -0.325 0.000 0.883 132 D CB 1.228 42.036 40.800 0.013 0.000 1.087 132 D HN 0.465 nan 8.370 nan 0.000 0.485 133 L N 3.632 124.564 121.223 -0.485 0.000 2.653 133 L HA 0.218 4.559 4.340 0.001 0.000 0.231 133 L C 0.863 177.558 176.870 -0.292 0.000 1.153 133 L CA -0.123 54.464 54.840 -0.423 0.000 0.933 133 L CB 0.001 41.805 42.059 -0.425 0.000 1.175 133 L HN 0.050 nan 8.230 nan 0.000 0.473 134 R N 0.654 121.004 120.500 -0.250 0.000 2.221 134 R HA 0.091 4.432 4.340 0.001 0.000 0.327 134 R C 0.835 177.111 176.300 -0.041 0.000 1.033 134 R CA -0.144 55.851 56.100 -0.176 0.000 0.887 134 R CB 1.266 31.353 30.300 -0.355 0.000 1.057 134 R HN 0.147 nan 8.270 nan 0.000 0.455 135 Q N 2.704 122.477 119.800 -0.046 0.000 2.137 135 Q HA -0.086 4.255 4.340 0.001 0.000 0.198 135 Q C 0.169 176.202 176.000 0.056 0.000 0.960 135 Q CA 0.792 56.589 55.803 -0.010 0.000 0.847 135 Q CB 0.385 29.094 28.738 -0.048 0.000 0.915 135 Q HN 0.582 nan 8.270 nan 0.000 0.448 136 E N 1.363 121.601 120.200 0.064 0.000 2.452 136 E HA 0.017 4.368 4.350 0.001 0.000 0.261 136 E C -0.824 175.927 176.600 0.251 0.000 0.987 136 E CA 0.147 56.618 56.400 0.119 0.000 0.926 136 E CB 0.707 30.459 29.700 0.088 0.000 0.934 136 E HN -0.003 nan 8.360 nan 0.000 0.452 137 S N 3.565 119.400 115.700 0.226 0.000 2.533 137 S HA 0.137 4.608 4.470 0.001 0.000 0.282 137 S C 0.121 174.934 174.600 0.356 0.000 1.304 137 S CA -0.263 58.079 58.200 0.238 0.000 1.063 137 S CB -0.105 63.195 63.200 0.167 0.000 0.881 137 S HN 0.675 nan 8.310 nan 0.000 0.493 138 H N -0.045 119.128 119.070 0.172 0.000 2.990 138 H HA 0.833 5.390 4.556 0.001 0.000 0.336 138 H C -0.053 175.310 175.328 0.059 0.000 1.306 138 H CA -0.768 55.368 56.048 0.148 0.000 1.118 138 H CB 1.168 30.959 29.762 0.050 0.000 1.856 138 H HN 0.761 nan 8.280 nan 0.000 0.538 139 G N -0.343 108.384 108.800 -0.121 0.000 2.393 139 G HA2 0.364 4.325 3.960 0.001 0.000 0.264 139 G HA3 0.364 4.325 3.960 0.001 0.000 0.264 139 G C -2.346 172.220 174.900 -0.557 0.000 1.221 139 G CA -0.865 44.096 45.100 -0.232 0.000 0.912 139 G HN 0.496 nan 8.290 nan 0.000 0.483 140 Y N -0.626 119.617 120.300 -0.095 0.000 2.386 140 Y HA 0.660 5.211 4.550 0.002 0.000 0.334 140 Y C -0.713 175.085 175.900 -0.171 0.000 1.002 140 Y CA -0.860 57.177 58.100 -0.105 0.000 1.068 140 Y CB 2.316 40.743 38.460 -0.054 0.000 1.203 140 Y HN 0.306 nan 8.280 nan 0.000 0.443 141 L N 4.540 125.692 121.223 -0.119 0.000 2.294 141 L HA 0.389 4.730 4.340 0.001 0.000 0.283 141 L C -0.150 176.669 176.870 -0.085 0.000 1.015 141 L CA -0.694 54.040 54.840 -0.176 0.000 0.831 141 L CB 0.651 42.504 42.059 -0.344 0.000 1.217 141 L HN 0.694 nan 8.230 nan 0.000 0.420 142 D N 3.572 123.937 120.400 -0.058 0.000 2.751 142 D HA -0.206 4.435 4.640 0.001 0.000 0.233 142 D C 1.279 177.580 176.300 0.002 0.000 1.149 142 D CA 1.371 55.353 54.000 -0.031 0.000 0.682 142 D CB -0.903 39.876 40.800 -0.035 0.000 1.068 142 D HN 1.058 nan 8.370 nan 0.000 0.429 143 G N -0.905 107.919 108.800 0.040 0.000 2.184 143 G HA2 -0.349 3.612 3.960 0.001 0.000 0.264 143 G HA3 -0.349 3.612 3.960 0.001 0.000 0.264 143 G C 0.411 175.408 174.900 0.161 0.000 0.975 143 G CA 0.333 45.484 45.100 0.084 0.000 0.642 143 G HN 0.548 nan 8.290 nan 0.000 0.536 144 I N 3.317 123.942 120.570 0.092 0.000 2.325 144 I HA 0.297 4.468 4.170 0.001 0.000 0.291 144 I C -1.715 174.394 176.117 -0.013 0.000 1.019 144 I CA -2.352 58.976 61.300 0.048 0.000 1.302 144 I CB 1.438 39.422 38.000 -0.026 0.000 1.401 144 I HN -0.091 nan 8.210 nan 0.000 0.485 145 P HA 0.124 nan 4.420 nan 0.000 0.276 145 P C -0.757 176.403 177.300 -0.234 0.000 1.253 145 P CA 0.035 62.920 63.100 -0.358 0.000 0.766 145 P CB 0.992 32.569 31.700 -0.206 0.000 0.845 146 V N 0.897 120.664 119.914 -0.246 0.000 3.040 146 V HA 0.908 5.029 4.120 0.001 0.000 0.312 146 V C -0.434 175.778 176.094 0.196 0.000 1.115 146 V CA -1.130 61.161 62.300 -0.016 0.000 0.998 146 V CB 1.948 33.740 31.823 -0.052 0.000 1.042 146 V HN 0.652 nan 8.190 nan 0.000 0.433 147 S N 0.964 116.888 115.700 0.374 0.000 2.546 147 S HA 0.522 4.992 4.470 0.001 0.000 0.274 147 S C -1.072 173.769 174.600 0.402 0.000 1.121 147 S CA -0.553 57.902 58.200 0.424 0.000 0.887 147 S CB 1.979 65.311 63.200 0.220 0.000 1.094 147 S HN 1.299 nan 8.310 nan 0.000 0.474 148 W N 4.246 125.521 121.300 -0.042 0.000 2.507 148 W HA 0.327 4.988 4.660 0.001 0.000 0.334 148 W C -1.539 174.856 176.519 -0.206 0.000 1.165 148 W CA -0.524 56.570 57.345 -0.418 0.000 1.460 148 W CB 0.288 29.386 29.460 -0.605 0.000 1.404 148 W HN 0.827 nan 8.180 nan 0.000 0.435 149 Y N 5.736 125.604 120.300 -0.721 0.000 2.320 149 Y HA 0.544 5.095 4.550 0.001 0.000 0.334 149 Y C 0.191 175.517 175.900 -0.956 0.000 1.055 149 Y CA -0.011 57.693 58.100 -0.661 0.000 1.143 149 Y CB 1.002 39.131 38.460 -0.551 0.000 1.193 149 Y HN 0.375 nan 8.280 nan 0.000 0.477 150 G N 4.394 112.530 108.800 -1.106 0.000 2.568 150 G HA2 0.328 4.289 3.960 0.001 0.000 0.313 150 G HA3 0.328 4.289 3.960 0.001 0.000 0.313 150 G C -1.268 173.147 174.900 -0.808 0.000 1.227 150 G CA -1.001 43.693 45.100 -0.677 0.000 0.979 150 G HN 0.688 nan 8.290 nan 0.000 0.486 151 E N 0.136 120.255 120.200 -0.134 0.000 2.502 151 E HA 0.046 4.397 4.350 0.001 0.000 0.261 151 E C 0.305 176.727 176.600 -0.298 0.000 0.974 151 E CA 0.467 56.812 56.400 -0.092 0.000 0.936 151 E CB 0.503 30.248 29.700 0.074 0.000 0.926 151 E HN 0.571 nan 8.360 nan 0.000 0.459 152 R N 1.901 122.177 120.500 -0.372 0.000 3.994 152 R HA -0.250 4.091 4.340 0.001 0.000 0.403 152 R C -0.091 175.957 176.300 -0.421 0.000 1.126 152 R CA 0.845 56.544 56.100 -0.669 0.000 1.143 152 R CB -1.457 27.724 30.300 -1.864 0.000 1.695 152 R HN 0.870 nan 8.270 nan 0.000 0.555 153 D N -2.014 118.145 120.400 -0.402 0.000 2.800 153 D HA -0.178 4.463 4.640 0.001 0.000 0.232 153 D C -0.542 175.778 176.300 0.032 0.000 1.137 153 D CA 1.433 55.303 54.000 -0.217 0.000 0.718 153 D CB -0.802 40.085 40.800 0.145 0.000 1.084 153 D HN 0.508 nan 8.370 nan 0.000 0.432 154 W N 0.062 121.191 121.300 -0.285 0.000 2.937 154 W HA 0.709 5.370 4.660 0.002 0.000 0.435 154 W C 1.721 178.163 176.519 -0.128 0.000 0.912 154 W CA -0.133 57.067 57.345 -0.241 0.000 2.209 154 W CB -0.821 28.356 29.460 -0.471 0.000 1.144 154 W HN 0.277 nan 8.180 nan 0.000 0.762 155 A N 0.573 123.417 122.820 0.041 0.000 2.070 155 A HA -0.176 4.145 4.320 0.001 0.000 0.220 155 A C 1.658 179.292 177.584 0.084 0.000 1.159 155 A CA 1.534 53.593 52.037 0.036 0.000 0.656 155 A CB -0.084 18.888 19.000 -0.046 0.000 0.800 155 A HN 0.140 nan 8.150 nan 0.000 0.453 156 N N -0.807 117.927 118.700 0.056 0.000 2.200 156 N HA 0.162 4.903 4.740 0.001 0.000 0.224 156 N C -0.230 175.265 175.510 -0.026 0.000 1.179 156 N CA -0.358 52.711 53.050 0.031 0.000 0.877 156 N CB 0.144 38.651 38.487 0.033 0.000 1.072 156 N HN 0.380 nan 8.380 nan 0.000 0.519 157 L N 0.731 121.917 121.223 -0.063 0.000 2.615 157 L HA 0.165 4.506 4.340 0.001 0.000 0.284 157 L C 1.393 178.197 176.870 -0.110 0.000 1.237 157 L CA 1.316 56.040 54.840 -0.193 0.000 0.905 157 L CB -0.074 41.809 42.059 -0.293 0.000 1.149 157 L HN 0.483 nan 8.230 nan 0.000 0.499 158 G N 2.658 111.381 108.800 -0.128 0.000 2.234 158 G HA2 -0.287 3.674 3.960 0.001 0.000 0.260 158 G HA3 -0.287 3.674 3.960 0.001 0.000 0.260 158 G C 0.530 175.411 174.900 -0.032 0.000 0.987 158 G CA 0.426 45.485 45.100 -0.067 0.000 0.625 158 G HN 0.631 nan 8.290 nan 0.000 0.532 159 K N 1.577 121.961 120.400 -0.027 0.000 2.185 159 K HA 0.509 4.830 4.320 0.001 0.000 0.271 159 K C 1.111 177.711 176.600 0.001 0.000 1.013 159 K CA 0.258 56.544 56.287 -0.002 0.000 0.943 159 K CB 1.069 33.572 32.500 0.006 0.000 0.998 159 K HN 0.463 nan 8.250 nan 0.000 0.468 160 S N 0.754 116.468 115.700 0.024 0.000 2.589 160 S HA -0.071 4.400 4.470 0.001 0.000 0.265 160 S C 1.259 175.883 174.600 0.039 0.000 1.342 160 S CA -0.429 57.792 58.200 0.035 0.000 1.005 160 S CB 1.249 64.484 63.200 0.059 0.000 0.909 160 S HN 0.777 nan 8.310 nan 0.000 0.555 161 Q N 0.191 120.011 119.800 0.033 0.000 2.112 161 Q HA -0.285 4.055 4.340 0.001 0.000 0.206 161 Q C 1.975 177.997 176.000 0.036 0.000 0.987 161 Q CA 2.265 58.077 55.803 0.014 0.000 0.858 161 Q CB -0.465 28.269 28.738 -0.006 0.000 0.905 161 Q HN 0.994 nan 8.270 nan 0.000 0.420 162 H N -0.072 118.991 119.070 -0.010 0.000 2.319 162 H HA -0.120 4.437 4.556 0.002 0.000 0.299 162 H C 1.649 176.976 175.328 -0.001 0.000 1.092 162 H CA 2.266 58.312 56.048 -0.003 0.000 1.302 162 H CB 0.136 29.899 29.762 0.002 0.000 1.373 162 H HN 0.406 nan 8.280 nan 0.000 0.497 163 E N -0.162 120.100 120.200 0.104 0.000 2.106 163 E HA -0.132 4.219 4.350 0.001 0.000 0.192 163 E C 2.407 178.996 176.600 -0.018 0.000 0.984 163 E CA 0.705 57.131 56.400 0.042 0.000 0.806 163 E CB -0.132 29.609 29.700 0.070 0.000 0.750 163 E HN 0.619 nan 8.360 nan 0.000 0.458 164 A N 0.936 123.751 122.820 -0.008 0.000 1.902 164 A HA -0.164 4.156 4.320 0.001 0.000 0.217 164 A C 2.074 179.646 177.584 -0.020 0.000 1.181 164 A CA 1.125 53.160 52.037 -0.004 0.000 0.623 164 A CB -0.376 18.625 19.000 0.003 0.000 0.818 164 A HN 0.096 nan 8.150 nan 0.000 0.443 165 L N -0.561 120.629 121.223 -0.056 0.000 2.156 165 L HA -0.012 4.328 4.340 0.001 0.000 0.208 165 L C 2.915 179.729 176.870 -0.094 0.000 1.095 165 L CA 1.654 56.452 54.840 -0.070 0.000 0.770 165 L CB -0.899 41.108 42.059 -0.087 0.000 0.914 165 L HN 0.384 nan 8.230 nan 0.000 0.439 166 A N -0.889 121.839 122.820 -0.152 0.000 1.898 166 A HA -0.246 4.075 4.320 0.001 0.000 0.216 166 A C 2.195 179.762 177.584 -0.029 0.000 1.181 166 A CA 1.743 53.707 52.037 -0.122 0.000 0.620 166 A CB -0.667 18.228 19.000 -0.175 0.000 0.819 166 A HN 0.499 nan 8.150 nan 0.000 0.442 167 D N -0.383 119.999 120.400 -0.029 0.000 2.117 167 D HA -0.224 4.417 4.640 0.001 0.000 0.197 167 D C 1.858 178.172 176.300 0.024 0.000 0.987 167 D CA 1.643 55.637 54.000 -0.011 0.000 0.829 167 D CB -0.162 40.630 40.800 -0.013 0.000 0.961 167 D HN 0.666 nan 8.370 nan 0.000 0.460 168 E N 0.256 120.468 120.200 0.021 0.000 2.038 168 E HA -0.206 4.145 4.350 0.001 0.000 0.195 168 E C 2.469 179.097 176.600 0.047 0.000 1.000 168 E CA 0.799 57.223 56.400 0.040 0.000 0.803 168 E CB 0.051 29.753 29.700 0.004 0.000 0.750 168 E HN 0.183 nan 8.360 nan 0.000 0.448 169 R N -0.454 120.058 120.500 0.020 0.000 2.091 169 R HA -0.176 4.165 4.340 0.001 0.000 0.238 169 R C 2.721 179.058 176.300 0.062 0.000 1.136 169 R CA 1.624 57.735 56.100 0.017 0.000 0.959 169 R CB -0.552 29.738 30.300 -0.016 0.000 0.856 169 R HN 0.413 nan 8.270 nan 0.000 0.437 170 H N 1.000 120.068 119.070 -0.004 0.000 2.321 170 H HA -0.046 4.511 4.556 0.001 0.000 0.300 170 H C 1.978 177.321 175.328 0.025 0.000 1.087 170 H CA 1.665 57.724 56.048 0.019 0.000 1.319 170 H CB 0.210 29.964 29.762 -0.013 0.000 1.379 170 H HN 0.109 nan 8.280 nan 0.000 0.501 171 R N -0.089 120.499 120.500 0.146 0.000 2.075 171 R HA -0.066 4.275 4.340 0.001 0.000 0.232 171 R C 2.848 179.241 176.300 0.155 0.000 1.126 171 R CA 1.052 57.201 56.100 0.083 0.000 0.963 171 R CB -0.098 30.163 30.300 -0.065 0.000 0.858 171 R HN 0.286 nan 8.270 nan 0.000 0.435 172 L N -0.691 120.616 121.223 0.140 0.000 1.994 172 L HA -0.236 4.105 4.340 0.001 0.000 0.208 172 L C 2.595 179.454 176.870 -0.019 0.000 1.071 172 L CA 1.667 56.534 54.840 0.046 0.000 0.745 172 L CB -0.628 41.441 42.059 0.016 0.000 0.892 172 L HN 0.277 nan 8.230 nan 0.000 0.431 173 H N 0.211 119.218 119.070 -0.105 0.000 2.352 173 H HA -0.149 4.408 4.556 0.002 0.000 0.299 173 H C 2.070 177.302 175.328 -0.161 0.000 1.097 173 H CA 1.557 57.516 56.048 -0.148 0.000 1.311 173 H CB -0.015 29.645 29.762 -0.171 0.000 1.377 173 H HN 0.290 nan 8.280 nan 0.000 0.504 174 A N 0.389 123.048 122.820 -0.268 0.000 2.070 174 A HA -0.019 4.302 4.320 0.001 0.000 0.220 174 A C 2.481 179.953 177.584 -0.185 0.000 1.159 174 A CA 1.436 53.309 52.037 -0.273 0.000 0.656 174 A CB -1.043 17.859 19.000 -0.164 0.000 0.800 174 A HN 0.622 nan 8.150 nan 0.000 0.453 175 A N -0.960 121.776 122.820 -0.140 0.000 2.067 175 A HA 0.299 4.620 4.320 0.001 0.000 0.217 175 A C 0.982 178.455 177.584 -0.185 0.000 1.156 175 A CA 0.182 52.151 52.037 -0.113 0.000 0.683 175 A CB -0.430 18.477 19.000 -0.154 0.000 0.808 175 A HN 0.573 nan 8.150 nan 0.000 0.455 176 L N 0.969 122.021 121.223 -0.286 0.000 2.584 176 L HA 0.074 4.414 4.340 0.001 0.000 0.272 176 L C 0.510 177.173 176.870 -0.344 0.000 1.195 176 L CA 1.470 56.069 54.840 -0.402 0.000 0.920 176 L CB -1.244 40.501 42.059 -0.523 0.000 1.173 176 L HN 0.664 nan 8.230 nan 0.000 0.489 177 H N 1.762 120.781 119.070 -0.086 0.000 3.080 177 H HA -0.155 4.402 4.556 0.001 0.000 0.254 177 H C -0.303 174.996 175.328 -0.048 0.000 1.179 177 H CA 0.952 56.964 56.048 -0.060 0.000 1.144 177 H CB -0.895 28.831 29.762 -0.059 0.000 1.261 177 H HN 0.541 nan 8.280 nan 0.000 0.333 178 K N 0.775 121.192 120.400 0.028 0.000 2.281 178 K HA 0.442 4.762 4.320 0.001 0.000 0.242 178 K C 0.209 176.831 176.600 0.036 0.000 0.971 178 K CA -0.667 55.638 56.287 0.030 0.000 0.834 178 K CB 1.706 34.213 32.500 0.012 0.000 1.181 178 K HN -0.050 nan 8.250 nan 0.000 0.435 179 T N 1.534 116.122 114.554 0.056 0.000 2.794 179 T HA 0.314 4.665 4.350 0.001 0.000 0.296 179 T C 0.149 174.918 174.700 0.114 0.000 0.949 179 T CA -0.579 61.564 62.100 0.073 0.000 1.101 179 T CB 0.357 69.269 68.868 0.073 0.000 0.905 179 T HN 0.413 nan 8.240 nan 0.000 0.516 180 V N 1.682 121.670 119.914 0.123 0.000 3.001 180 V HA 0.720 4.841 4.120 0.001 0.000 0.314 180 V C -1.439 174.820 176.094 0.274 0.000 1.099 180 V CA -1.336 61.090 62.300 0.210 0.000 0.989 180 V CB 1.859 33.744 31.823 0.104 0.000 1.040 180 V HN 0.692 nan 8.190 nan 0.000 0.434 181 Y N 3.419 123.856 120.300 0.227 0.000 2.334 181 Y HA 0.772 5.324 4.550 0.002 0.000 0.336 181 Y C -0.663 175.375 175.900 0.230 0.000 0.960 181 Y CA -1.817 56.396 58.100 0.188 0.000 1.164 181 Y CB 1.164 39.733 38.460 0.181 0.000 1.155 181 Y HN 0.701 nan 8.280 nan 0.000 0.478 182 I N 6.374 126.838 120.570 -0.176 0.000 2.362 182 I HA 0.741 4.911 4.170 0.001 0.000 0.289 182 I C -0.469 175.401 176.117 -0.412 0.000 0.994 182 I CA -0.697 60.470 61.300 -0.222 0.000 1.158 182 I CB 1.256 39.205 38.000 -0.084 0.000 1.315 182 I HN 0.773 nan 8.210 nan 0.000 0.451 183 A N 8.557 131.115 122.820 -0.436 0.000 2.515 183 A HA 0.896 5.217 4.320 0.001 0.000 0.298 183 A C -2.887 174.586 177.584 -0.186 0.000 1.059 183 A CA -1.475 50.362 52.037 -0.333 0.000 0.698 183 A CB 2.004 20.727 19.000 -0.461 0.000 1.289 183 A HN 0.391 nan 8.150 nan 0.000 0.404 184 P HA 0.478 nan 4.420 nan 0.000 0.279 184 P C -0.791 176.446 177.300 -0.105 0.000 1.252 184 P CA -0.315 62.725 63.100 -0.101 0.000 0.811 184 P CB 0.872 32.538 31.700 -0.058 0.000 1.035 185 L N 0.990 122.129 121.223 -0.140 0.000 2.350 185 L HA 0.513 4.854 4.340 0.001 0.000 0.275 185 L C 1.447 178.281 176.870 -0.060 0.000 1.099 185 L CA 0.027 54.792 54.840 -0.126 0.000 0.808 185 L CB 0.824 42.745 42.059 -0.230 0.000 1.149 185 L HN 0.581 nan 8.230 nan 0.000 0.442 186 G N 2.079 110.860 108.800 -0.031 0.000 3.387 186 G HA2 0.275 4.236 3.960 0.001 0.000 0.194 186 G HA3 0.275 4.236 3.960 0.001 0.000 0.194 186 G C -0.557 174.322 174.900 -0.036 0.000 1.417 186 G CA -0.584 44.498 45.100 -0.029 0.000 0.777 186 G HN 0.465 nan 8.290 nan 0.000 0.721 187 K N 0.707 121.048 120.400 -0.097 0.000 2.448 187 K HA 0.217 4.537 4.320 0.001 0.000 0.278 187 K C -0.197 176.308 176.600 -0.160 0.000 1.009 187 K CA 0.355 56.509 56.287 -0.222 0.000 0.995 187 K CB 0.076 32.306 32.500 -0.450 0.000 0.917 187 K HN 0.729 nan 8.250 nan 0.000 0.481 188 H N 1.281 120.378 119.070 0.045 0.000 2.958 188 H HA -0.168 4.389 4.556 0.001 0.000 0.274 188 H C -0.322 175.052 175.328 0.077 0.000 1.184 188 H CA 0.289 56.370 56.048 0.055 0.000 1.143 188 H CB -0.765 29.022 29.762 0.042 0.000 1.297 188 H HN 0.663 nan 8.280 nan 0.000 0.356 189 K N -1.395 119.100 120.400 0.160 0.000 3.129 189 K HA -0.151 4.170 4.320 0.001 0.000 0.273 189 K C -0.411 176.287 176.600 0.162 0.000 1.123 189 K CA 1.035 57.401 56.287 0.132 0.000 0.800 189 K CB -1.379 31.243 32.500 0.203 0.000 1.238 189 K HN 0.504 nan 8.250 nan 0.000 0.492 190 L N 0.101 121.404 121.223 0.134 0.000 2.333 190 L HA 0.448 4.789 4.340 0.001 0.000 0.269 190 L C -2.043 174.895 176.870 0.113 0.000 1.010 190 L CA -2.457 52.486 54.840 0.172 0.000 0.818 190 L CB 1.495 43.642 42.059 0.146 0.000 1.306 190 L HN -0.221 nan 8.230 nan 0.000 0.430 191 P HA -0.026 nan 4.420 nan 0.000 0.266 191 P C -1.144 176.230 177.300 0.123 0.000 1.186 191 P CA 0.307 63.490 63.100 0.139 0.000 0.767 191 P CB 0.393 32.266 31.700 0.288 0.000 0.820 192 E N 1.885 122.141 120.200 0.093 0.000 2.317 192 E HA 0.428 4.779 4.350 0.001 0.000 0.270 192 E C 0.357 177.012 176.600 0.092 0.000 0.899 192 E CA -0.297 56.149 56.400 0.076 0.000 0.814 192 E CB 0.735 30.449 29.700 0.023 0.000 1.296 192 E HN 0.643 nan 8.360 nan 0.000 0.404 193 G N 3.056 111.932 108.800 0.127 0.000 2.556 193 G HA2 -0.055 3.906 3.960 0.001 0.000 0.283 193 G HA3 -0.055 3.906 3.960 0.001 0.000 0.283 193 G C 0.665 175.686 174.900 0.202 0.000 1.177 193 G CA -0.030 45.148 45.100 0.130 0.000 0.978 193 G HN 1.643 nan 8.290 nan 0.000 0.554 194 G N -0.937 107.937 108.800 0.123 0.000 2.451 194 G HA2 0.530 4.491 3.960 0.001 0.000 0.208 194 G HA3 0.530 4.491 3.960 0.001 0.000 0.208 194 G C -0.268 174.718 174.900 0.143 0.000 1.248 194 G CA 1.136 46.293 45.100 0.095 0.000 0.989 194 G HN 2.682 nan 8.290 nan 0.000 0.559 195 E N -2.468 117.830 120.200 0.163 0.000 2.423 195 E HA 0.647 4.998 4.350 0.001 0.000 0.280 195 E C -1.531 175.208 176.600 0.231 0.000 1.030 195 E CA -1.150 55.349 56.400 0.165 0.000 0.812 195 E CB 1.990 31.738 29.700 0.079 0.000 1.313 195 E HN 0.998 nan 8.360 nan 0.000 0.456 196 V N 1.329 121.351 119.914 0.179 0.000 2.540 196 V HA 0.700 4.820 4.120 0.001 0.000 0.302 196 V C -0.314 175.839 176.094 0.097 0.000 1.035 196 V CA -0.560 61.843 62.300 0.172 0.000 0.873 196 V CB 1.283 33.192 31.823 0.142 0.000 0.992 196 V HN 0.800 nan 8.190 nan 0.000 0.428 197 R N 3.223 123.772 120.500 0.081 0.000 2.710 197 R HA 0.664 5.005 4.340 0.001 0.000 0.270 197 R C -1.142 175.180 176.300 0.036 0.000 1.021 197 R CA -1.120 55.007 56.100 0.045 0.000 0.889 197 R CB 2.159 32.473 30.300 0.022 0.000 1.243 197 R HN 0.533 nan 8.270 nan 0.000 0.464 198 R N 2.000 122.517 120.500 0.028 0.000 2.204 198 R HA 0.265 4.606 4.340 0.001 0.000 0.341 198 R C -0.655 175.654 176.300 0.015 0.000 1.035 198 R CA -0.514 55.603 56.100 0.028 0.000 0.887 198 R CB 1.144 31.466 30.300 0.036 0.000 1.114 198 R HN 0.473 nan 8.270 nan 0.000 0.473 199 V N 5.186 125.091 119.914 -0.016 0.000 2.617 199 V HA -0.063 4.058 4.120 0.001 0.000 0.304 199 V C 0.789 176.865 176.094 -0.029 0.000 1.040 199 V CA 0.414 62.681 62.300 -0.056 0.000 1.149 199 V CB 1.370 33.116 31.823 -0.129 0.000 0.914 199 V HN 0.831 nan 8.190 nan 0.000 0.487 200 Q N 2.758 122.545 119.800 -0.022 0.000 2.280 200 Q HA 0.275 4.616 4.340 0.001 0.000 0.228 200 Q C 0.434 176.406 176.000 -0.047 0.000 0.857 200 Q CA 0.322 56.138 55.803 0.021 0.000 0.939 200 Q CB 0.838 29.605 28.738 0.048 0.000 1.114 200 Q HN 0.772 nan 8.270 nan 0.000 0.514 201 K N 0.112 120.463 120.400 -0.081 0.000 2.535 201 K HA 0.510 4.831 4.320 0.001 0.000 0.251 201 K C -1.627 174.914 176.600 -0.098 0.000 0.942 201 K CA -0.373 55.866 56.287 -0.081 0.000 0.798 201 K CB 2.141 34.613 32.500 -0.046 0.000 1.267 201 K HN -0.219 nan 8.250 nan 0.000 0.434 202 V N 3.764 123.621 119.914 -0.096 0.000 2.588 202 V HA 0.455 4.576 4.120 0.001 0.000 0.304 202 V C -1.048 175.021 176.094 -0.042 0.000 1.042 202 V CA -0.671 61.578 62.300 -0.086 0.000 0.877 202 V CB 1.938 33.694 31.823 -0.111 0.000 0.996 202 V HN 0.833 nan 8.190 nan 0.000 0.425 203 Q N 1.331 121.132 119.800 0.001 0.000 2.379 203 Q HA 0.591 4.932 4.340 0.001 0.000 0.278 203 Q C -0.522 175.526 176.000 0.080 0.000 1.068 203 Q CA -0.811 55.001 55.803 0.015 0.000 0.816 203 Q CB 2.849 31.579 28.738 -0.013 0.000 1.387 203 Q HN 0.898 nan 8.270 nan 0.000 0.413 204 T N -2.776 111.785 114.554 0.011 0.000 2.874 204 T HA 0.185 4.535 4.350 0.001 0.000 0.281 204 T C 0.862 175.589 174.700 0.045 0.000 0.994 204 T CA -0.601 61.495 62.100 -0.006 0.000 1.015 204 T CB 1.357 70.160 68.868 -0.108 0.000 1.028 204 T HN 0.782 nan 8.240 nan 0.000 0.523 205 E N -0.110 120.132 120.200 0.070 0.000 2.150 205 E HA -0.221 4.130 4.350 0.001 0.000 0.193 205 E C 2.104 178.554 176.600 -0.249 0.000 0.985 205 E CA 0.913 57.437 56.400 0.206 0.000 0.814 205 E CB -0.058 29.921 29.700 0.466 0.000 0.752 205 E HN 0.813 nan 8.360 nan 0.000 0.466 206 Q N 0.461 119.810 119.800 -0.752 0.000 2.096 206 Q HA -0.243 4.098 4.340 0.001 0.000 0.204 206 Q C 1.789 177.569 176.000 -0.367 0.000 0.982 206 Q CA 1.932 57.135 55.803 -0.999 0.000 0.850 206 Q CB 0.064 28.308 28.738 -0.823 0.000 0.901 206 Q HN 0.366 nan 8.270 nan 0.000 0.422 207 E N -0.668 119.386 120.200 -0.243 0.000 2.077 207 E HA -0.164 4.187 4.350 0.001 0.000 0.193 207 E C 2.074 178.578 176.600 -0.160 0.000 0.989 207 E CA 1.408 57.713 56.400 -0.159 0.000 0.800 207 E CB 0.069 29.693 29.700 -0.125 0.000 0.746 207 E HN 0.199 nan 8.360 nan 0.000 0.452 208 V N 1.388 121.182 119.914 -0.200 0.000 2.358 208 V HA -0.264 3.857 4.120 0.001 0.000 0.246 208 V C 2.295 178.306 176.094 -0.137 0.000 1.047 208 V CA 1.807 63.958 62.300 -0.249 0.000 1.035 208 V CB -0.658 30.863 31.823 -0.503 0.000 0.658 208 V HN 0.317 nan 8.190 nan 0.000 0.452 209 A N -0.157 122.632 122.820 -0.052 0.000 1.858 209 A HA -0.239 4.082 4.320 0.001 0.000 0.216 209 A C 2.159 179.731 177.584 -0.020 0.000 1.190 209 A CA 1.851 53.904 52.037 0.026 0.000 0.617 209 A CB -0.514 18.618 19.000 0.219 0.000 0.827 209 A HN 0.614 nan 8.150 nan 0.000 0.443 210 E N -0.218 119.961 120.200 -0.035 0.000 2.153 210 E HA -0.123 4.228 4.350 0.001 0.000 0.194 210 E C 2.144 178.706 176.600 -0.063 0.000 0.988 210 E CA 0.893 57.270 56.400 -0.040 0.000 0.811 210 E CB -0.281 29.395 29.700 -0.040 0.000 0.746 210 E HN 0.624 nan 8.360 nan 0.000 0.466 211 A N 1.180 123.949 122.820 -0.085 0.000 2.066 211 A HA 0.065 4.386 4.320 0.001 0.000 0.218 211 A C 2.202 179.728 177.584 -0.098 0.000 1.157 211 A CA 1.198 53.180 52.037 -0.092 0.000 0.670 211 A CB -0.145 18.789 19.000 -0.111 0.000 0.804 211 A HN 0.243 nan 8.150 nan 0.000 0.453 212 A N -1.709 121.048 122.820 -0.106 0.000 2.275 212 A HA 0.436 4.757 4.320 0.001 0.000 0.212 212 A C 1.646 179.167 177.584 -0.105 0.000 1.201 212 A CA 1.026 52.990 52.037 -0.121 0.000 0.843 212 A CB -0.830 18.076 19.000 -0.157 0.000 0.873 212 A HN 1.776 nan 8.150 nan 0.000 0.492 213 G N -1.295 107.455 108.800 -0.083 0.000 2.136 213 G HA2 -0.250 3.711 3.960 0.001 0.000 0.242 213 G HA3 -0.250 3.711 3.960 0.001 0.000 0.242 213 G C 0.043 174.898 174.900 -0.074 0.000 0.989 213 G CA 0.566 45.621 45.100 -0.076 0.000 0.682 213 G HN 0.428 nan 8.290 nan 0.000 0.522 214 M N -0.120 119.447 119.600 -0.055 0.000 2.472 214 M HA 0.527 5.008 4.480 0.001 0.000 0.331 214 M C 0.945 177.235 176.300 -0.018 0.000 1.170 214 M CA -0.775 54.504 55.300 -0.035 0.000 1.009 214 M CB 1.483 34.091 32.600 0.013 0.000 1.672 214 M HN 0.123 nan 8.290 nan 0.000 0.453 215 R N 0.596 121.025 120.500 -0.119 0.000 2.679 215 R HA 0.308 4.649 4.340 0.001 0.000 0.269 215 R C -1.307 175.100 176.300 0.178 0.000 1.076 215 R CA -0.190 55.834 56.100 -0.126 0.000 1.160 215 R CB 0.684 30.575 30.300 -0.681 0.000 1.054 215 R HN 0.552 nan 8.270 nan 0.000 0.507 216 Y N 1.276 121.675 120.300 0.164 0.000 2.425 216 Y HA 0.420 4.970 4.550 0.001 0.000 0.344 216 Y C -1.605 174.505 175.900 0.351 0.000 0.969 216 Y CA -1.215 57.032 58.100 0.245 0.000 1.052 216 Y CB 1.216 39.768 38.460 0.153 0.000 1.215 216 Y HN 0.474 nan 8.280 nan 0.000 0.451 217 F N 6.473 126.128 119.950 -0.492 0.000 2.585 217 F HA 0.572 5.100 4.527 0.002 0.000 0.319 217 F C -1.403 173.934 175.800 -0.771 0.000 1.165 217 F CA -0.807 56.862 58.000 -0.551 0.000 0.949 217 F CB 1.091 39.654 39.000 -0.728 0.000 1.218 217 F HN 0.525 nan 8.300 nan 0.000 0.453 218 R N 6.066 125.852 120.500 -1.190 0.000 2.346 218 R HA 0.710 5.051 4.340 0.001 0.000 0.311 218 R C -1.748 174.078 176.300 -0.790 0.000 0.983 218 R CA -0.337 55.284 56.100 -0.800 0.000 0.880 218 R CB 0.688 30.762 30.300 -0.377 0.000 1.100 218 R HN 0.702 nan 8.270 nan 0.000 0.453 219 I N 3.819 124.072 120.570 -0.528 0.000 2.448 219 I HA 0.357 4.528 4.170 0.001 0.000 0.281 219 I C -0.326 175.623 176.117 -0.280 0.000 1.027 219 I CA -0.903 60.157 61.300 -0.401 0.000 1.111 219 I CB 2.124 39.850 38.000 -0.457 0.000 1.236 219 I HN 0.778 nan 8.210 nan 0.000 0.452 220 A N 5.888 128.598 122.820 -0.183 0.000 2.906 220 A HA 0.652 4.973 4.320 0.001 0.000 0.289 220 A C 0.505 178.024 177.584 -0.110 0.000 1.675 220 A CA -0.184 51.784 52.037 -0.116 0.000 1.372 220 A CB -0.384 18.574 19.000 -0.070 0.000 1.091 220 A HN 0.715 nan 8.150 nan 0.000 0.579 221 A N 2.491 125.231 122.820 -0.133 0.000 2.301 221 A HA 0.634 4.955 4.320 0.001 0.000 0.312 221 A C 0.606 178.127 177.584 -0.105 0.000 1.182 221 A CA -0.334 51.636 52.037 -0.111 0.000 0.826 221 A CB 0.209 19.154 19.000 -0.091 0.000 1.134 221 A HN 0.577 nan 8.150 nan 0.000 0.501 222 T N 2.212 116.696 114.554 -0.117 0.000 2.870 222 T HA 0.131 4.482 4.350 0.001 0.000 0.300 222 T C 0.175 174.845 174.700 -0.050 0.000 0.989 222 T CA 0.177 62.201 62.100 -0.126 0.000 1.139 222 T CB 0.281 68.984 68.868 -0.275 0.000 0.920 222 T HN 0.703 nan 8.240 nan 0.000 0.537 223 D N 1.583 121.994 120.400 0.019 0.000 2.472 223 D HA -0.054 4.587 4.640 0.001 0.000 0.237 223 D C 1.077 177.423 176.300 0.078 0.000 1.141 223 D CA 0.553 54.504 54.000 -0.082 0.000 0.875 223 D CB 0.263 40.947 40.800 -0.194 0.000 1.192 223 D HN 0.753 nan 8.370 nan 0.000 0.450 224 H N -0.979 118.165 119.070 0.122 0.000 3.882 224 H HA -0.192 4.365 4.556 0.001 0.000 0.165 224 H C 0.331 175.681 175.328 0.038 0.000 0.896 224 H CA 1.188 57.280 56.048 0.073 0.000 1.243 224 H CB -2.175 27.709 29.762 0.204 0.000 0.958 224 H HN 0.317 nan 8.280 nan 0.000 0.400 225 V N -4.090 115.907 119.914 0.137 0.000 3.126 225 V HA 0.506 4.627 4.120 0.001 0.000 0.314 225 V C 0.346 176.522 176.094 0.136 0.000 1.138 225 V CA -1.076 61.315 62.300 0.151 0.000 1.034 225 V CB 2.989 34.848 31.823 0.060 0.000 1.075 225 V HN 0.337 nan 8.190 nan 0.000 0.442 226 W N 2.585 123.913 121.300 0.047 0.000 2.264 226 W HA 0.349 5.010 4.660 0.001 0.000 0.331 226 W C -2.510 173.979 176.519 -0.049 0.000 1.364 226 W CA -1.254 56.067 57.345 -0.039 0.000 1.253 226 W CB 0.905 30.349 29.460 -0.025 0.000 1.215 226 W HN 0.503 nan 8.180 nan 0.000 0.561 227 P HA -0.052 nan 4.420 nan 0.000 0.266 227 P C 0.032 177.050 177.300 -0.470 0.000 1.195 227 P CA 0.633 63.320 63.100 -0.689 0.000 0.768 227 P CB 0.567 31.750 31.700 -0.862 0.000 0.838 228 T N 1.048 115.523 114.554 -0.133 0.000 2.766 228 T HA 0.150 4.501 4.350 0.001 0.000 0.295 228 T C -1.806 172.994 174.700 0.167 0.000 1.024 228 T CA -1.347 60.783 62.100 0.051 0.000 1.018 228 T CB -0.085 68.806 68.868 0.039 0.000 1.002 228 T HN 0.171 nan 8.240 nan 0.000 0.532 229 P HA -0.110 nan 4.420 nan 0.000 0.218 229 P C 1.648 179.119 177.300 0.286 0.000 1.148 229 P CA 0.914 64.237 63.100 0.373 0.000 0.822 229 P CB 0.048 31.846 31.700 0.162 0.000 0.784 230 E N -0.326 119.975 120.200 0.167 0.000 2.107 230 E HA -0.164 4.187 4.350 0.001 0.000 0.191 230 E C 1.551 178.233 176.600 0.137 0.000 0.982 230 E CA 1.131 57.613 56.400 0.137 0.000 0.809 230 E CB -1.592 28.160 29.700 0.087 0.000 0.756 230 E HN 0.410 nan 8.360 nan 0.000 0.459 231 N N 1.014 119.777 118.700 0.105 0.000 2.069 231 N HA -0.089 4.652 4.740 0.001 0.000 0.191 231 N C 2.143 177.772 175.510 0.198 0.000 1.031 231 N CA 1.341 54.454 53.050 0.105 0.000 0.852 231 N CB -0.143 38.382 38.487 0.063 0.000 1.018 231 N HN 0.114 nan 8.380 nan 0.000 0.423 232 I N 0.816 121.471 120.570 0.142 0.000 2.286 232 I HA -0.192 3.979 4.170 0.001 0.000 0.245 232 I C 1.492 177.742 176.117 0.222 0.000 1.104 232 I CA 0.923 62.278 61.300 0.091 0.000 1.397 232 I CB -0.247 37.573 38.000 -0.300 0.000 1.072 232 I HN 0.076 nan 8.210 nan 0.000 0.417 233 D N 0.736 121.299 120.400 0.271 0.000 2.123 233 D HA -0.220 4.421 4.640 0.001 0.000 0.196 233 D C 2.191 178.623 176.300 0.221 0.000 0.992 233 D CA 1.161 55.309 54.000 0.247 0.000 0.833 233 D CB -0.271 40.664 40.800 0.225 0.000 0.954 233 D HN 0.206 nan 8.370 nan 0.000 0.455 234 R N -0.546 120.096 120.500 0.237 0.000 2.081 234 R HA -0.162 4.179 4.340 0.001 0.000 0.235 234 R C 2.268 178.786 176.300 0.364 0.000 1.131 234 R CA 0.985 57.248 56.100 0.272 0.000 0.960 234 R CB -0.492 29.945 30.300 0.229 0.000 0.856 234 R HN 0.171 nan 8.270 nan 0.000 0.436 235 F N 1.301 121.406 119.950 0.257 0.000 2.134 235 F HA -0.108 4.420 4.527 0.002 0.000 0.299 235 F C 1.760 177.729 175.800 0.281 0.000 1.097 235 F CA 1.329 59.514 58.000 0.308 0.000 1.264 235 F CB -0.268 38.943 39.000 0.352 0.000 1.001 235 F HN -0.017 nan 8.300 nan 0.000 0.479 236 L N -0.158 121.069 121.223 0.008 0.000 2.083 236 L HA -0.177 4.164 4.340 0.001 0.000 0.209 236 L C 2.772 179.597 176.870 -0.075 0.000 1.083 236 L CA 1.196 55.958 54.840 -0.130 0.000 0.752 236 L CB -1.405 40.652 42.059 -0.004 0.000 0.899 236 L HN 0.264 nan 8.230 nan 0.000 0.433 237 A N 0.096 122.935 122.820 0.032 0.000 1.902 237 A HA -0.268 4.053 4.320 0.001 0.000 0.217 237 A C 2.190 179.762 177.584 -0.021 0.000 1.181 237 A CA 1.495 53.556 52.037 0.040 0.000 0.623 237 A CB -0.785 18.281 19.000 0.110 0.000 0.818 237 A HN 0.437 nan 8.150 nan 0.000 0.443 238 F N -1.077 118.727 119.950 -0.244 0.000 2.113 238 F HA -0.197 4.331 4.527 0.002 0.000 0.297 238 F C 2.141 177.645 175.800 -0.493 0.000 1.103 238 F CA 2.003 59.706 58.000 -0.494 0.000 1.248 238 F CB -0.425 38.023 39.000 -0.921 0.000 0.999 238 F HN 0.339 nan 8.300 nan 0.000 0.475 239 Y N 1.539 121.409 120.300 -0.717 0.000 2.151 239 Y HA -0.241 4.310 4.550 0.001 0.000 0.284 239 Y C 2.608 178.186 175.900 -0.536 0.000 1.166 239 Y CA 1.963 59.599 58.100 -0.773 0.000 1.163 239 Y CB -0.520 37.501 38.460 -0.733 0.000 0.974 239 Y HN -0.013 nan 8.280 nan 0.000 0.511 240 R N -0.748 119.582 120.500 -0.283 0.000 2.152 240 R HA -0.137 4.204 4.340 0.001 0.000 0.232 240 R C 2.094 178.216 176.300 -0.298 0.000 1.117 240 R CA 1.748 57.712 56.100 -0.227 0.000 0.981 240 R CB -0.563 29.683 30.300 -0.091 0.000 0.870 240 R HN 0.550 nan 8.270 nan 0.000 0.451 241 T N -1.944 112.391 114.554 -0.365 0.000 3.100 241 T HA 0.158 4.509 4.350 0.001 0.000 0.253 241 T C 0.897 175.370 174.700 -0.379 0.000 1.118 241 T CA -0.075 61.843 62.100 -0.304 0.000 1.058 241 T CB 0.001 68.723 68.868 -0.244 0.000 0.953 241 T HN -0.038 nan 8.240 nan 0.000 0.515 242 L N 3.456 124.333 121.223 -0.577 0.000 2.416 242 L HA 0.358 4.699 4.340 0.001 0.000 0.272 242 L C -1.527 175.150 176.870 -0.322 0.000 1.161 242 L CA -2.030 52.488 54.840 -0.536 0.000 0.845 242 L CB 0.180 41.782 42.059 -0.762 0.000 1.119 242 L HN 0.160 nan 8.230 nan 0.000 0.464 243 P HA -0.014 nan 4.420 nan 0.000 0.272 243 P C -0.012 177.228 177.300 -0.101 0.000 1.240 243 P CA -0.473 62.566 63.100 -0.102 0.000 0.791 243 P CB 0.839 32.521 31.700 -0.030 0.000 0.978 244 Q N 0.698 120.461 119.800 -0.062 0.000 2.096 244 Q HA -0.208 4.133 4.340 0.001 0.000 0.204 244 Q C 0.840 176.861 176.000 0.035 0.000 0.982 244 Q CA 2.137 57.919 55.803 -0.034 0.000 0.850 244 Q CB -0.212 28.522 28.738 -0.007 0.000 0.901 244 Q HN 0.510 nan 8.270 nan 0.000 0.422 245 D N -0.389 120.048 120.400 0.062 0.000 2.325 245 D HA 0.131 4.772 4.640 0.001 0.000 0.234 245 D C -0.248 176.135 176.300 0.138 0.000 1.122 245 D CA 0.218 54.289 54.000 0.119 0.000 0.850 245 D CB -0.215 40.633 40.800 0.079 0.000 0.921 245 D HN 0.283 nan 8.370 nan 0.000 0.513 246 A N 0.534 123.420 122.820 0.109 0.000 2.477 246 A HA 0.276 4.597 4.320 0.001 0.000 0.246 246 A C -0.418 177.310 177.584 0.240 0.000 1.078 246 A CA -0.528 51.616 52.037 0.178 0.000 0.770 246 A CB 0.213 19.251 19.000 0.063 0.000 1.011 246 A HN 0.454 nan 8.150 nan 0.000 0.494 247 W N 4.349 125.749 121.300 0.167 0.000 2.475 247 W HA 0.558 5.219 4.660 0.001 0.000 0.317 247 W C -1.926 174.715 176.519 0.204 0.000 1.046 247 W CA -0.930 56.517 57.345 0.170 0.000 1.215 247 W CB 1.228 30.753 29.460 0.109 0.000 1.335 247 W HN 0.529 nan 8.180 nan 0.000 0.471 248 L N 6.311 127.554 121.223 0.034 0.000 2.280 248 L HA 0.169 4.510 4.340 0.001 0.000 0.287 248 L C -0.434 176.472 176.870 0.060 0.000 1.023 248 L CA -0.866 53.986 54.840 0.019 0.000 0.819 248 L CB 1.245 43.127 42.059 -0.294 0.000 1.212 248 L HN 0.379 nan 8.230 nan 0.000 0.420 249 H N 3.584 122.765 119.070 0.185 0.000 2.641 249 H HA 0.435 4.992 4.556 0.001 0.000 0.295 249 H C -1.019 174.387 175.328 0.129 0.000 1.070 249 H CA -0.386 55.830 56.048 0.279 0.000 1.257 249 H CB 0.373 30.357 29.762 0.370 0.000 1.393 249 H HN 0.246 nan 8.280 nan 0.000 0.464 250 F N 4.115 123.964 119.950 -0.170 0.000 2.375 250 F HA 0.324 4.852 4.527 0.001 0.000 0.333 250 F C 0.435 176.177 175.800 -0.097 0.000 1.104 250 F CA -0.143 57.789 58.000 -0.114 0.000 1.149 250 F CB 0.918 39.855 39.000 -0.104 0.000 1.190 250 F HN 0.763 nan 8.300 nan 0.000 0.533 251 H N -0.216 118.948 119.070 0.156 0.000 3.068 251 H HA 0.641 5.198 4.556 0.001 0.000 0.342 251 H C -1.042 174.322 175.328 0.059 0.000 1.284 251 H CA -1.577 54.561 56.048 0.151 0.000 1.181 251 H CB 0.882 30.852 29.762 0.346 0.000 1.898 251 H HN 0.788 nan 8.280 nan 0.000 0.540 252 C N 1.396 120.735 119.300 0.065 0.000 4.197 252 C HA 0.613 5.074 4.460 0.001 0.000 0.295 252 C C 1.506 176.526 174.990 0.051 0.000 4.338 252 C CA 0.230 59.211 59.018 -0.062 0.000 1.690 252 C CB 0.980 28.674 27.740 -0.077 0.000 5.072 252 C HN 1.021 nan 8.230 nan 0.000 0.532 253 E N 1.162 121.345 120.200 -0.029 0.000 2.042 253 E HA 0.182 4.533 4.350 0.001 0.000 0.189 253 E C 1.953 178.564 176.600 0.019 0.000 0.974 253 E CA 1.949 58.333 56.400 -0.028 0.000 0.806 253 E CB -0.511 29.161 29.700 -0.047 0.000 0.769 253 E HN 0.756 nan 8.360 nan 0.000 0.451 254 A N -0.738 122.101 122.820 0.032 0.000 2.044 254 A HA 0.397 4.718 4.320 0.001 0.000 0.213 254 A C 1.769 179.415 177.584 0.104 0.000 1.169 254 A CA 0.898 52.974 52.037 0.065 0.000 0.724 254 A CB -0.373 18.667 19.000 0.066 0.000 0.840 254 A HN 0.600 nan 8.150 nan 0.000 0.463 255 G N -1.750 107.114 108.800 0.106 0.000 2.132 255 G HA2 -0.200 3.761 3.960 0.001 0.000 0.228 255 G HA3 -0.200 3.761 3.960 0.001 0.000 0.228 255 G C 0.604 175.579 174.900 0.126 0.000 1.000 255 G CA 0.526 45.712 45.100 0.142 0.000 0.693 255 G HN 0.750 nan 8.290 nan 0.000 0.515 256 V N -0.249 119.725 119.914 0.100 0.000 3.240 256 V HA 0.456 4.577 4.120 0.001 0.000 0.218 256 V C 2.855 178.980 176.094 0.053 0.000 1.190 256 V CA 1.969 64.339 62.300 0.117 0.000 1.280 256 V CB -1.065 30.846 31.823 0.147 0.000 1.244 256 V HN 0.532 nan 8.190 nan 0.000 0.512 257 G N 0.455 109.232 108.800 -0.038 0.000 2.604 257 G HA2 -0.216 3.745 3.960 0.001 0.000 0.216 257 G HA3 -0.216 3.745 3.960 0.001 0.000 0.216 257 G C 1.632 176.560 174.900 0.047 0.000 1.265 257 G CA 1.095 46.138 45.100 -0.095 0.000 0.804 257 G HN 0.388 nan 8.290 nan 0.000 0.579 258 R N -0.443 120.057 120.500 -0.001 0.000 2.081 258 R HA -0.010 4.331 4.340 0.001 0.000 0.235 258 R C 2.925 179.247 176.300 0.037 0.000 1.131 258 R CA 1.607 57.709 56.100 0.004 0.000 0.960 258 R CB -0.774 29.510 30.300 -0.027 0.000 0.856 258 R HN 0.307 nan 8.270 nan 0.000 0.436 259 T N 0.307 114.875 114.554 0.023 0.000 2.684 259 T HA -0.153 4.198 4.350 0.001 0.000 0.267 259 T C 1.810 176.483 174.700 -0.045 0.000 1.036 259 T CA 2.027 64.134 62.100 0.011 0.000 1.148 259 T CB -0.309 68.604 68.868 0.075 0.000 0.863 259 T HN 0.342 nan 8.240 nan 0.000 0.436 260 T N 1.791 116.380 114.554 0.059 0.000 2.867 260 T HA 0.057 4.408 4.350 0.001 0.000 0.268 260 T C 2.367 177.101 174.700 0.057 0.000 1.057 260 T CA 0.951 63.117 62.100 0.110 0.000 1.136 260 T CB -0.477 68.543 68.868 0.253 0.000 0.874 260 T HN 0.422 nan 8.240 nan 0.000 0.466 261 A N 1.119 123.941 122.820 0.004 0.000 1.883 261 A HA -0.027 4.293 4.320 0.001 0.000 0.217 261 A C 1.933 179.049 177.584 -0.780 0.000 1.186 261 A CA 1.389 53.142 52.037 -0.472 0.000 0.624 261 A CB -1.000 17.581 19.000 -0.698 0.000 0.822 261 A HN 0.477 nan 8.150 nan 0.000 0.444 262 F N -0.641 118.856 119.950 -0.755 0.000 2.259 262 F HA -0.037 4.491 4.527 0.001 0.000 0.298 262 F C 2.519 177.619 175.800 -1.167 0.000 1.088 262 F CA 1.270 58.584 58.000 -1.142 0.000 1.358 262 F CB -0.358 37.791 39.000 -1.419 0.000 1.040 262 F HN 0.104 nan 8.300 nan 0.000 0.505 263 M N -0.781 118.348 119.600 -0.785 0.000 2.117 263 M HA -0.202 4.279 4.480 0.001 0.000 0.262 263 M C 2.213 178.369 176.300 -0.241 0.000 1.065 263 M CA 1.291 56.312 55.300 -0.464 0.000 1.114 263 M CB -0.587 31.891 32.600 -0.203 0.000 1.361 263 M HN -0.027 nan 8.290 nan 0.000 0.408 264 V N 0.550 120.331 119.914 -0.221 0.000 2.295 264 V HA -0.301 3.820 4.120 0.001 0.000 0.246 264 V C 2.355 178.366 176.094 -0.140 0.000 1.049 264 V CA 1.858 64.083 62.300 -0.124 0.000 1.024 264 V CB -0.515 31.250 31.823 -0.097 0.000 0.648 264 V HN 0.504 nan 8.190 nan 0.000 0.447 265 M N -0.568 118.821 119.600 -0.352 0.000 2.108 265 M HA -0.191 4.289 4.480 0.001 0.000 0.261 265 M C 2.226 178.508 176.300 -0.029 0.000 1.066 265 M CA 2.247 57.341 55.300 -0.343 0.000 1.107 265 M CB -0.793 31.252 32.600 -0.925 0.000 1.356 265 M HN 0.389 nan 8.290 nan 0.000 0.406 266 T N -0.295 114.234 114.554 -0.042 0.000 2.777 266 T HA -0.163 4.188 4.350 0.001 0.000 0.266 266 T C 1.475 176.212 174.700 0.062 0.000 1.040 266 T CA 1.510 63.672 62.100 0.104 0.000 1.141 266 T CB -0.389 68.651 68.868 0.287 0.000 0.868 266 T HN 0.351 nan 8.240 nan 0.000 0.444 267 D N 0.903 121.329 120.400 0.043 0.000 2.123 267 D HA -0.049 4.592 4.640 0.001 0.000 0.196 267 D C 2.114 178.458 176.300 0.072 0.000 0.992 267 D CA 1.114 55.145 54.000 0.053 0.000 0.833 267 D CB -0.211 40.614 40.800 0.042 0.000 0.954 267 D HN 0.349 nan 8.370 nan 0.000 0.455 268 M N -0.439 119.222 119.600 0.103 0.000 2.086 268 M HA -0.134 4.347 4.480 0.001 0.000 0.261 268 M C 2.448 178.788 176.300 0.066 0.000 1.067 268 M CA 0.977 56.362 55.300 0.141 0.000 1.116 268 M CB -0.200 32.551 32.600 0.252 0.000 1.348 268 M HN 0.038 nan 8.290 nan 0.000 0.407 269 L N -0.201 121.036 121.223 0.024 0.000 2.017 269 L HA -0.225 4.116 4.340 0.001 0.000 0.208 269 L C 2.548 179.420 176.870 0.002 0.000 1.073 269 L CA 1.430 56.215 54.840 -0.093 0.000 0.745 269 L CB -0.516 41.262 42.059 -0.469 0.000 0.894 269 L HN 0.274 nan 8.230 nan 0.000 0.432 270 K N -0.414 120.018 120.400 0.052 0.000 2.186 270 K HA -0.002 4.319 4.320 0.001 0.000 0.202 270 K C 0.273 176.914 176.600 0.069 0.000 1.052 270 K CA 0.684 57.047 56.287 0.127 0.000 0.965 270 K CB 0.377 32.971 32.500 0.157 0.000 0.746 270 K HN 0.239 nan 8.250 nan 0.000 0.457 271 N N 1.315 120.048 118.700 0.055 0.000 2.818 271 N HA 0.115 4.855 4.740 0.001 0.000 0.301 271 N C -2.374 173.169 175.510 0.055 0.000 1.821 271 N CA -1.015 52.062 53.050 0.046 0.000 0.930 271 N CB 1.492 40.005 38.487 0.043 0.000 1.263 271 N HN 0.156 nan 8.380 nan 0.000 0.487 272 P HA -0.124 nan 4.420 nan 0.000 0.223 272 P C 1.172 178.487 177.300 0.024 0.000 1.144 272 P CA 1.095 64.199 63.100 0.006 0.000 0.783 272 P CB 0.341 32.015 31.700 -0.042 0.000 0.771 273 S N -1.664 114.056 115.700 0.033 0.000 2.528 273 S HA 0.065 4.536 4.470 0.001 0.000 0.219 273 S C 0.863 175.506 174.600 0.073 0.000 0.985 273 S CA -0.269 57.955 58.200 0.040 0.000 0.914 273 S CB -0.891 62.322 63.200 0.022 0.000 0.776 273 S HN -0.114 nan 8.310 nan 0.000 0.526 274 V N 3.910 123.878 119.914 0.090 0.000 2.614 274 V HA 0.344 4.465 4.120 0.001 0.000 0.291 274 V C 0.941 177.113 176.094 0.130 0.000 1.049 274 V CA -0.281 62.076 62.300 0.094 0.000 1.038 274 V CB 0.959 32.831 31.823 0.083 0.000 0.980 274 V HN 0.652 nan 8.190 nan 0.000 0.481 275 S N 4.695 120.447 115.700 0.086 0.000 2.573 275 S HA 0.119 4.589 4.470 0.001 0.000 0.277 275 S C 0.938 175.495 174.600 -0.072 0.000 1.346 275 S CA -0.315 57.907 58.200 0.037 0.000 1.034 275 S CB 0.702 63.916 63.200 0.023 0.000 0.879 275 S HN 0.645 nan 8.310 nan 0.000 0.528 276 L N 1.958 122.969 121.223 -0.355 0.000 2.042 276 L HA -0.062 4.279 4.340 0.001 0.000 0.210 276 L C 2.513 179.288 176.870 -0.158 0.000 1.076 276 L CA 2.199 56.738 54.840 -0.501 0.000 0.749 276 L CB -1.048 40.507 42.059 -0.840 0.000 0.893 276 L HN 0.988 nan 8.230 nan 0.000 0.432 277 K N -0.897 119.452 120.400 -0.085 0.000 2.063 277 K HA -0.209 4.112 4.320 0.001 0.000 0.208 277 K C 1.733 178.430 176.600 0.162 0.000 1.048 277 K CA 1.846 58.158 56.287 0.041 0.000 0.928 277 K CB -0.165 32.288 32.500 -0.079 0.000 0.713 277 K HN 0.390 nan 8.250 nan 0.000 0.442 278 D N 0.757 121.231 120.400 0.123 0.000 2.117 278 D HA -0.124 4.517 4.640 0.001 0.000 0.198 278 D C 1.966 178.373 176.300 0.179 0.000 0.982 278 D CA 0.792 54.906 54.000 0.189 0.000 0.828 278 D CB -0.035 40.845 40.800 0.134 0.000 0.967 278 D HN 0.189 nan 8.370 nan 0.000 0.464 279 I N 0.934 121.571 120.570 0.113 0.000 2.163 279 I HA -0.223 3.948 4.170 0.001 0.000 0.243 279 I C 2.538 178.722 176.117 0.113 0.000 1.085 279 I CA 0.889 62.247 61.300 0.098 0.000 1.347 279 I CB -0.993 37.049 38.000 0.069 0.000 1.044 279 I HN 0.073 nan 8.210 nan 0.000 0.408 280 L N -0.976 120.309 121.223 0.102 0.000 2.046 280 L HA -0.249 4.092 4.340 0.001 0.000 0.208 280 L C 2.728 179.717 176.870 0.198 0.000 1.077 280 L CA 1.593 56.460 54.840 0.045 0.000 0.747 280 L CB -0.887 41.102 42.059 -0.118 0.000 0.896 280 L HN 0.141 nan 8.230 nan 0.000 0.432 281 Y N 0.686 121.112 120.300 0.211 0.000 2.200 281 Y HA -0.237 4.314 4.550 0.002 0.000 0.290 281 Y C 2.952 178.965 175.900 0.188 0.000 1.137 281 Y CA 1.676 59.935 58.100 0.266 0.000 1.163 281 Y CB -0.123 38.500 38.460 0.270 0.000 0.988 281 Y HN 0.174 nan 8.280 nan 0.000 0.518 282 R N -0.305 120.373 120.500 0.298 0.000 2.090 282 R HA -0.131 4.210 4.340 0.001 0.000 0.228 282 R C 1.678 178.044 176.300 0.111 0.000 1.110 282 R CA 1.277 57.480 56.100 0.171 0.000 0.973 282 R CB -0.537 29.840 30.300 0.127 0.000 0.869 282 R HN 0.245 nan 8.270 nan 0.000 0.440 283 Q N 0.480 120.347 119.800 0.112 0.000 2.224 283 Q HA -0.160 4.181 4.340 0.001 0.000 0.203 283 Q C 1.797 177.844 176.000 0.078 0.000 0.970 283 Q CA 1.679 57.529 55.803 0.078 0.000 0.865 283 Q CB -0.314 28.466 28.738 0.072 0.000 0.922 283 Q HN 0.608 nan 8.270 nan 0.000 0.445 284 H N 1.003 120.068 119.070 -0.008 0.000 2.343 284 H HA 0.035 4.591 4.556 0.001 0.000 0.303 284 H C 1.392 176.700 175.328 -0.034 0.000 1.068 284 H CA 1.608 57.609 56.048 -0.080 0.000 1.359 284 H CB 0.236 29.895 29.762 -0.171 0.000 1.402 284 H HN 0.201 nan 8.280 nan 0.000 0.515 285 E N 0.236 120.318 120.200 -0.196 0.000 2.418 285 E HA -0.045 4.306 4.350 0.001 0.000 0.197 285 E C 1.747 178.268 176.600 -0.132 0.000 1.026 285 E CA 0.970 57.234 56.400 -0.228 0.000 0.862 285 E CB 0.003 29.689 29.700 -0.023 0.000 0.799 285 E HN 0.772 nan 8.360 nan 0.000 0.518 286 I N -3.998 116.531 120.570 -0.069 0.000 3.684 286 I HA 0.312 4.483 4.170 0.001 0.000 0.304 286 I C 1.199 177.293 176.117 -0.038 0.000 1.278 286 I CA 0.516 61.798 61.300 -0.031 0.000 1.272 286 I CB 0.432 38.436 38.000 0.006 0.000 1.029 286 I HN 0.037 nan 8.210 nan 0.000 0.458 287 G N 0.676 109.428 108.800 -0.081 0.000 2.198 287 G HA2 -0.070 3.891 3.960 0.001 0.000 0.156 287 G HA3 -0.070 3.891 3.960 0.001 0.000 0.156 287 G C 0.308 175.224 174.900 0.026 0.000 1.012 287 G CA -0.407 44.672 45.100 -0.035 0.000 0.692 287 G HN 0.747 nan 8.290 nan 0.000 0.492 288 G N -0.699 108.123 108.800 0.037 0.000 2.642 288 G HA2 0.655 4.615 3.960 0.001 0.000 0.291 288 G HA3 0.655 4.615 3.960 0.001 0.000 0.291 288 G C -0.199 174.820 174.900 0.199 0.000 1.345 288 G CA -0.938 44.234 45.100 0.121 0.000 1.043 288 G HN 0.518 nan 8.290 nan 0.000 0.528 289 F N -0.660 119.281 119.950 -0.015 0.000 2.444 289 F HA 0.425 4.953 4.527 0.001 0.000 0.331 289 F C -0.155 175.378 175.800 -0.446 0.000 1.167 289 F CA -0.505 57.375 58.000 -0.200 0.000 1.262 289 F CB 0.780 39.554 39.000 -0.376 0.000 1.196 289 F HN 0.368 nan 8.300 nan 0.000 0.583 290 Y N 4.961 124.081 120.300 -1.967 0.000 2.385 290 Y HA 0.218 4.769 4.550 0.001 0.000 0.341 290 Y C -0.660 174.550 175.900 -1.151 0.000 0.965 290 Y CA -0.577 56.487 58.100 -1.726 0.000 1.180 290 Y CB 0.324 37.123 38.460 -2.768 0.000 1.139 290 Y HN 0.664 nan 8.280 nan 0.000 0.502 291 Y N 4.411 124.190 120.300 -0.868 0.000 2.495 291 Y HA 0.274 4.825 4.550 0.002 0.000 0.293 291 Y C 1.249 176.832 175.900 -0.528 0.000 1.186 291 Y CA -0.234 57.650 58.100 -0.360 0.000 1.266 291 Y CB 0.299 38.705 38.460 -0.089 0.000 1.101 291 Y HN 0.764 nan 8.280 nan 0.000 0.517 292 G N 0.094 108.210 108.800 -1.140 0.000 2.557 292 G HA2 0.270 4.231 3.960 0.001 0.000 0.302 292 G HA3 0.270 4.231 3.960 0.001 0.000 0.302 292 G C -0.956 174.019 174.900 0.125 0.000 1.311 292 G CA -0.610 44.191 45.100 -0.498 0.000 1.030 292 G HN 0.218 nan 8.290 nan 0.000 0.509 293 E N -1.129 119.211 120.200 0.234 0.000 2.392 293 E HA 0.461 4.812 4.350 0.001 0.000 0.264 293 E C -0.572 176.289 176.600 0.435 0.000 1.024 293 E CA -0.370 56.182 56.400 0.253 0.000 0.903 293 E CB 0.434 30.207 29.700 0.123 0.000 0.963 293 E HN 0.532 nan 8.360 nan 0.000 0.432 294 F N 0.037 120.075 119.950 0.147 0.000 2.741 294 F HA 0.578 5.105 4.527 0.001 0.000 0.311 294 F C -2.874 172.943 175.800 0.028 0.000 1.149 294 F CA -2.673 55.393 58.000 0.111 0.000 0.930 294 F CB 0.676 39.808 39.000 0.219 0.000 1.312 294 F HN 0.222 nan 8.300 nan 0.000 0.450 295 P HA 0.315 nan 4.420 nan 0.000 0.273 295 P C -0.433 176.722 177.300 -0.242 0.000 1.319 295 P CA 0.278 63.267 63.100 -0.184 0.000 0.885 295 P CB 0.249 31.817 31.700 -0.219 0.000 1.015 296 I N 3.641 123.918 120.570 -0.490 0.000 2.517 296 I HA 0.110 4.281 4.170 0.001 0.000 0.285 296 I C 0.992 177.025 176.117 -0.140 0.000 1.106 296 I CA 0.313 61.361 61.300 -0.419 0.000 1.402 296 I CB 0.260 38.014 38.000 -0.411 0.000 1.399 296 I HN 0.196 nan 8.210 nan 0.000 0.535 297 K N 6.075 126.446 120.400 -0.050 0.000 2.613 297 K HA 0.424 4.744 4.320 0.001 0.000 0.248 297 K C -0.734 175.859 176.600 -0.012 0.000 0.959 297 K CA -0.485 55.787 56.287 -0.026 0.000 0.855 297 K CB 1.493 33.984 32.500 -0.014 0.000 1.143 297 K HN 0.739 nan 8.250 nan 0.000 0.437 298 T N 0.311 114.862 114.554 -0.004 0.000 2.932 298 T HA 0.443 4.793 4.350 0.001 0.000 0.289 298 T C -0.178 174.520 174.700 -0.003 0.000 1.039 298 T CA -0.971 61.130 62.100 0.001 0.000 1.024 298 T CB 1.390 70.258 68.868 -0.001 0.000 1.090 298 T HN 0.424 nan 8.240 nan 0.000 0.496 299 K N 1.384 121.783 120.400 -0.001 0.000 2.355 299 K HA 0.079 4.400 4.320 0.001 0.000 0.270 299 K C 0.688 177.294 176.600 0.011 0.000 1.003 299 K CA -0.527 55.765 56.287 0.008 0.000 0.957 299 K CB 0.416 32.927 32.500 0.020 0.000 0.939 299 K HN 0.595 nan 8.250 nan 0.000 0.482 300 D N 2.364 122.775 120.400 0.019 0.000 2.149 300 D HA -0.226 4.415 4.640 0.001 0.000 0.194 300 D C 1.547 177.873 176.300 0.045 0.000 1.001 300 D CA 1.744 55.760 54.000 0.026 0.000 0.849 300 D CB 0.067 40.881 40.800 0.023 0.000 0.939 300 D HN 0.581 nan 8.370 nan 0.000 0.449 301 K N 0.260 120.690 120.400 0.051 0.000 2.504 301 K HA -0.059 4.262 4.320 0.001 0.000 0.195 301 K C 0.325 177.003 176.600 0.129 0.000 1.036 301 K CA 0.942 57.281 56.287 0.086 0.000 0.984 301 K CB 0.305 32.849 32.500 0.073 0.000 0.788 301 K HN -0.079 nan 8.250 nan 0.000 0.488 302 D N 1.313 121.730 120.400 0.028 0.000 2.501 302 D HA 0.012 4.652 4.640 0.001 0.000 0.226 302 D C 0.940 177.085 176.300 -0.258 0.000 1.198 302 D CA 0.188 54.088 54.000 -0.168 0.000 0.830 302 D CB 0.969 41.656 40.800 -0.188 0.000 1.014 302 D HN 0.320 nan 8.370 nan 0.000 0.496 303 S N 0.207 115.886 115.700 -0.036 0.000 2.442 303 S HA -0.134 4.337 4.470 0.001 0.000 0.236 303 S C 1.951 176.580 174.600 0.049 0.000 1.007 303 S CA 0.082 58.285 58.200 0.006 0.000 0.965 303 S CB -0.775 62.462 63.200 0.061 0.000 0.773 303 S HN 0.573 nan 8.310 nan 0.000 0.504 304 W N 2.087 123.430 121.300 0.073 0.000 2.465 304 W HA 0.088 4.749 4.660 0.001 0.000 0.268 304 W C 1.143 177.784 176.519 0.204 0.000 1.242 304 W CA 0.650 58.065 57.345 0.116 0.000 1.248 304 W CB -0.620 28.893 29.460 0.088 0.000 1.118 304 W HN 0.309 nan 8.180 nan 0.000 0.587 305 K N 0.730 120.780 120.400 -0.584 0.000 2.217 305 K HA -0.055 4.266 4.320 0.001 0.000 0.202 305 K C 2.142 178.728 176.600 -0.024 0.000 1.051 305 K CA 1.794 57.750 56.287 -0.553 0.000 0.952 305 K CB -0.390 31.589 32.500 -0.868 0.000 0.736 305 K HN -0.039 nan 8.250 nan 0.000 0.453 306 T N 2.447 117.046 114.554 0.076 0.000 2.624 306 T HA -0.254 4.097 4.350 0.001 0.000 0.268 306 T C 1.796 176.583 174.700 0.145 0.000 1.041 306 T CA 2.227 64.426 62.100 0.165 0.000 1.159 306 T CB -0.255 68.658 68.868 0.075 0.000 0.863 306 T HN 0.458 nan 8.240 nan 0.000 0.434 307 K N 0.252 120.681 120.400 0.048 0.000 2.211 307 K HA -0.063 4.258 4.320 0.001 0.000 0.203 307 K C 1.851 178.466 176.600 0.025 0.000 1.050 307 K CA 1.308 57.593 56.287 -0.004 0.000 0.945 307 K CB -0.498 31.914 32.500 -0.148 0.000 0.732 307 K HN 0.400 nan 8.250 nan 0.000 0.451 308 Y N 0.110 120.528 120.300 0.196 0.000 2.314 308 Y HA -0.094 4.457 4.550 0.001 0.000 0.293 308 Y C 1.850 177.812 175.900 0.104 0.000 1.129 308 Y CA 1.004 59.206 58.100 0.170 0.000 1.201 308 Y CB -0.233 38.312 38.460 0.141 0.000 0.999 308 Y HN -0.009 nan 8.280 nan 0.000 0.541 309 Y N -0.159 120.315 120.300 0.291 0.000 2.200 309 Y HA -0.219 4.332 4.550 0.001 0.000 0.290 309 Y C 2.463 178.486 175.900 0.204 0.000 1.137 309 Y CA 1.025 59.287 58.100 0.269 0.000 1.163 309 Y CB -0.143 38.454 38.460 0.228 0.000 0.988 309 Y HN -0.067 nan 8.280 nan 0.000 0.518 310 R N 0.094 120.758 120.500 0.273 0.000 2.081 310 R HA -0.218 4.123 4.340 0.001 0.000 0.235 310 R C 2.151 178.520 176.300 0.115 0.000 1.131 310 R CA 1.727 57.916 56.100 0.150 0.000 0.960 310 R CB -0.423 29.938 30.300 0.102 0.000 0.856 310 R HN 0.465 nan 8.270 nan 0.000 0.436 311 E N 1.432 121.701 120.200 0.115 0.000 2.077 311 E HA -0.201 4.150 4.350 0.001 0.000 0.193 311 E C 1.685 178.249 176.600 -0.060 0.000 0.989 311 E CA 1.304 57.686 56.400 -0.031 0.000 0.800 311 E CB 0.156 29.804 29.700 -0.087 0.000 0.746 311 E HN 0.221 nan 8.360 nan 0.000 0.452 312 K N 0.193 120.664 120.400 0.117 0.000 2.057 312 K HA -0.140 4.181 4.320 0.001 0.000 0.207 312 K C 2.240 178.831 176.600 -0.015 0.000 1.049 312 K CA 1.429 57.782 56.287 0.110 0.000 0.931 312 K CB -0.176 32.623 32.500 0.497 0.000 0.714 312 K HN 0.265 nan 8.250 nan 0.000 0.440 313 I N 0.607 121.259 120.570 0.136 0.000 2.226 313 I HA -0.278 3.893 4.170 0.001 0.000 0.245 313 I C 2.233 178.319 176.117 -0.051 0.000 1.100 313 I CA 1.077 62.433 61.300 0.093 0.000 1.374 313 I CB -0.227 37.852 38.000 0.131 0.000 1.057 313 I HN -0.067 nan 8.210 nan 0.000 0.413 314 V N 0.247 120.108 119.914 -0.088 0.000 2.453 314 V HA -0.238 3.883 4.120 0.001 0.000 0.247 314 V C 2.460 178.429 176.094 -0.209 0.000 1.048 314 V CA 1.351 63.585 62.300 -0.109 0.000 1.049 314 V CB -0.379 31.391 31.823 -0.089 0.000 0.672 314 V HN 0.350 nan 8.190 nan 0.000 0.457 315 M N -0.966 118.358 119.600 -0.460 0.000 2.175 315 M HA -0.071 4.410 4.480 0.001 0.000 0.264 315 M C 2.221 178.085 176.300 -0.725 0.000 1.063 315 M CA 1.582 56.419 55.300 -0.771 0.000 1.119 315 M CB -0.952 30.567 32.600 -1.802 0.000 1.377 315 M HN 0.216 nan 8.290 nan 0.000 0.415 316 I N 0.493 120.639 120.570 -0.707 0.000 2.208 316 I HA -0.283 3.888 4.170 0.001 0.000 0.245 316 I C 2.103 178.191 176.117 -0.047 0.000 1.097 316 I CA 1.624 62.710 61.300 -0.357 0.000 1.363 316 I CB -0.973 36.886 38.000 -0.235 0.000 1.051 316 I HN 0.404 nan 8.210 nan 0.000 0.413 317 E N -0.125 120.056 120.200 -0.032 0.000 2.106 317 E HA -0.230 4.121 4.350 0.001 0.000 0.192 317 E C 2.180 178.904 176.600 0.207 0.000 0.984 317 E CA 0.763 57.217 56.400 0.089 0.000 0.806 317 E CB -0.038 29.693 29.700 0.052 0.000 0.750 317 E HN 0.415 nan 8.360 nan 0.000 0.458 318 Q N -0.103 119.820 119.800 0.205 0.000 2.119 318 Q HA -0.139 4.202 4.340 0.001 0.000 0.201 318 Q C 1.960 178.284 176.000 0.540 0.000 0.972 318 Q CA 1.044 57.100 55.803 0.422 0.000 0.847 318 Q CB -0.333 28.688 28.738 0.472 0.000 0.903 318 Q HN 0.291 nan 8.270 nan 0.000 0.433 319 F N 0.051 120.143 119.950 0.236 0.000 2.186 319 F HA -0.245 4.283 4.527 0.002 0.000 0.299 319 F C 2.222 178.064 175.800 0.070 0.000 1.090 319 F CA 1.225 59.228 58.000 0.005 0.000 1.307 319 F CB -0.426 38.410 39.000 -0.273 0.000 1.019 319 F HN 0.129 nan 8.300 nan 0.000 0.489 320 Y N 1.016 121.336 120.300 0.033 0.000 2.181 320 Y HA -0.212 4.339 4.550 0.001 0.000 0.288 320 Y C 2.552 178.378 175.900 -0.123 0.000 1.146 320 Y CA 1.871 59.939 58.100 -0.052 0.000 1.164 320 Y CB -0.356 38.117 38.460 0.021 0.000 0.982 320 Y HN -0.077 nan 8.280 nan 0.000 0.515 321 R N -1.106 119.378 120.500 -0.026 0.000 2.081 321 R HA -0.233 4.108 4.340 0.001 0.000 0.235 321 R C 2.149 178.188 176.300 -0.435 0.000 1.131 321 R CA 1.780 57.821 56.100 -0.099 0.000 0.960 321 R CB -0.971 29.481 30.300 0.254 0.000 0.856 321 R HN 0.504 nan 8.270 nan 0.000 0.436 322 Y N 1.583 121.406 120.300 -0.795 0.000 2.128 322 Y HA -0.250 4.300 4.550 0.002 0.000 0.284 322 Y C 2.123 177.522 175.900 -0.835 0.000 1.154 322 Y CA 1.408 58.707 58.100 -1.336 0.000 1.149 322 Y CB -0.414 37.475 38.460 -0.951 0.000 0.976 322 Y HN -0.247 nan 8.280 nan 0.000 0.505 323 V N 0.789 120.198 119.914 -0.842 0.000 2.295 323 V HA -0.324 3.797 4.120 0.001 0.000 0.246 323 V C 2.437 178.153 176.094 -0.630 0.000 1.049 323 V CA 2.199 64.101 62.300 -0.662 0.000 1.024 323 V CB -0.743 30.778 31.823 -0.502 0.000 0.648 323 V HN 0.425 nan 8.190 nan 0.000 0.447 324 Q N -0.100 119.312 119.800 -0.647 0.000 2.124 324 Q HA -0.203 4.138 4.340 0.001 0.000 0.202 324 Q C 2.156 177.893 176.000 -0.438 0.000 0.977 324 Q CA 1.586 57.075 55.803 -0.523 0.000 0.850 324 Q CB -0.285 28.125 28.738 -0.547 0.000 0.901 324 Q HN 0.719 nan 8.270 nan 0.000 0.429 325 E N -0.170 119.738 120.200 -0.487 0.000 2.371 325 E HA 0.015 4.366 4.350 0.001 0.000 0.194 325 E C 0.994 177.307 176.600 -0.478 0.000 1.012 325 E CA 0.145 56.319 56.400 -0.378 0.000 0.860 325 E CB 0.268 29.821 29.700 -0.244 0.000 0.811 325 E HN 0.333 nan 8.360 nan 0.000 0.502 326 N N 0.527 118.777 118.700 -0.751 0.000 2.171 326 N HA 0.029 4.770 4.740 0.001 0.000 0.212 326 N C 1.407 176.264 175.510 -1.088 0.000 1.184 326 N CA -0.046 52.516 53.050 -0.813 0.000 0.888 326 N CB 0.586 38.479 38.487 -0.991 0.000 1.038 326 N HN 0.167 nan 8.380 nan 0.000 0.517 327 R N 1.234 121.137 120.500 -0.996 0.000 2.066 327 R HA 0.092 4.433 4.340 0.001 0.000 0.232 327 R C 2.042 177.990 176.300 -0.587 0.000 1.131 327 R CA 1.385 56.896 56.100 -0.982 0.000 0.955 327 R CB -0.626 29.384 30.300 -0.483 0.000 0.851 327 R HN -0.059 nan 8.270 nan 0.000 0.432 328 A N 2.551 125.132 122.820 -0.398 0.000 1.948 328 A HA -0.226 4.095 4.320 0.001 0.000 0.220 328 A C 1.582 179.035 177.584 -0.218 0.000 1.177 328 A CA 1.981 53.869 52.037 -0.248 0.000 0.636 328 A CB -0.602 18.284 19.000 -0.190 0.000 0.815 328 A HN 0.711 nan 8.150 nan 0.000 0.449 329 D N -2.564 117.683 120.400 -0.256 0.000 2.340 329 D HA 0.323 4.964 4.640 0.001 0.000 0.217 329 D C 0.967 177.176 176.300 -0.151 0.000 1.081 329 D CA 0.688 54.588 54.000 -0.167 0.000 0.842 329 D CB -0.603 40.123 40.800 -0.124 0.000 0.934 329 D HN 0.883 nan 8.370 nan 0.000 0.511 330 G N 0.391 109.053 108.800 -0.229 0.000 2.149 330 G HA2 -0.337 3.624 3.960 0.001 0.000 0.235 330 G HA3 -0.337 3.624 3.960 0.001 0.000 0.235 330 G C 0.032 174.958 174.900 0.043 0.000 1.018 330 G CA -0.191 44.860 45.100 -0.082 0.000 0.728 330 G HN 0.256 nan 8.290 nan 0.000 0.508 331 Y N -1.883 118.372 120.300 -0.076 0.000 3.078 331 Y HA -0.273 4.278 4.550 0.002 0.000 0.202 331 Y C 1.758 177.679 175.900 0.036 0.000 1.322 331 Y CA 1.391 59.467 58.100 -0.039 0.000 1.118 331 Y CB -2.136 36.330 38.460 0.011 0.000 1.343 331 Y HN 0.596 nan 8.280 nan 0.000 0.499 332 Q N -0.905 118.952 119.800 0.094 0.000 2.369 332 Q HA -0.005 4.336 4.340 0.001 0.000 0.206 332 Q C 0.452 176.536 176.000 0.141 0.000 0.963 332 Q CA 1.283 57.147 55.803 0.102 0.000 0.894 332 Q CB 0.316 29.085 28.738 0.052 0.000 0.965 332 Q HN 0.444 nan 8.270 nan 0.000 0.475 333 T N 2.598 117.264 114.554 0.187 0.000 2.792 333 T HA 0.328 4.679 4.350 0.001 0.000 0.280 333 T C -2.463 172.457 174.700 0.368 0.000 0.990 333 T CA -1.440 60.806 62.100 0.244 0.000 0.960 333 T CB 1.935 70.955 68.868 0.255 0.000 0.939 333 T HN 0.008 nan 8.240 nan 0.000 0.439 334 P HA 0.035 nan 4.420 nan 0.000 0.274 334 P C 0.926 178.370 177.300 0.239 0.000 1.246 334 P CA -0.761 62.524 63.100 0.309 0.000 0.795 334 P CB 1.146 32.975 31.700 0.216 0.000 1.006 335 W N 2.473 123.630 121.300 -0.239 0.000 2.317 335 W HA -0.255 4.406 4.660 0.001 0.000 0.318 335 W C 1.771 178.263 176.519 -0.045 0.000 1.227 335 W CA 2.738 59.746 57.345 -0.560 0.000 1.269 335 W CB -1.099 28.089 29.460 -0.454 0.000 1.155 335 W HN 0.468 nan 8.180 nan 0.000 0.484 336 S N 0.798 116.452 115.700 -0.076 0.000 2.359 336 S HA -0.237 4.234 4.470 0.001 0.000 0.224 336 S C 1.828 176.358 174.600 -0.116 0.000 1.035 336 S CA 1.916 60.014 58.200 -0.169 0.000 1.018 336 S CB -1.149 62.065 63.200 0.024 0.000 0.876 336 S HN 0.155 nan 8.310 nan 0.000 0.448 337 V N 0.299 120.225 119.914 0.020 0.000 2.307 337 V HA -0.120 4.001 4.120 0.001 0.000 0.245 337 V C 2.181 178.339 176.094 0.106 0.000 1.045 337 V CA 1.883 64.222 62.300 0.065 0.000 1.024 337 V CB -1.073 30.825 31.823 0.124 0.000 0.651 337 V HN 0.736 nan 8.190 nan 0.000 0.449 338 W N 0.353 121.641 121.300 -0.020 0.000 2.358 338 W HA -0.208 4.453 4.660 0.001 0.000 0.303 338 W C 2.160 178.667 176.519 -0.020 0.000 1.208 338 W CA 1.733 59.114 57.345 0.061 0.000 1.274 338 W CB -0.250 29.306 29.460 0.161 0.000 1.138 338 W HN 0.218 nan 8.180 nan 0.000 0.515 339 L N 1.676 122.840 121.223 -0.098 0.000 2.083 339 L HA -0.151 4.189 4.340 0.001 0.000 0.209 339 L C 2.229 178.915 176.870 -0.307 0.000 1.083 339 L CA 2.043 56.646 54.840 -0.395 0.000 0.752 339 L CB -0.921 40.649 42.059 -0.815 0.000 0.899 339 L HN -0.070 nan 8.230 nan 0.000 0.433 340 K N -0.950 119.322 120.400 -0.214 0.000 2.148 340 K HA -0.065 4.256 4.320 0.001 0.000 0.204 340 K C 1.986 178.467 176.600 -0.198 0.000 1.050 340 K CA 1.336 57.523 56.287 -0.167 0.000 0.942 340 K CB -0.063 32.374 32.500 -0.105 0.000 0.724 340 K HN 0.577 nan 8.250 nan 0.000 0.446 341 S N -0.584 114.978 115.700 -0.230 0.000 2.528 341 S HA -0.010 4.461 4.470 0.001 0.000 0.219 341 S C 0.312 174.491 174.600 -0.702 0.000 0.985 341 S CA 0.103 58.085 58.200 -0.363 0.000 0.914 341 S CB -0.080 62.942 63.200 -0.297 0.000 0.776 341 S HN 0.272 nan 8.310 nan 0.000 0.526 342 H N 2.217 120.917 119.070 -0.617 0.000 2.439 342 H HA 0.437 4.994 4.556 0.001 0.000 0.230 342 H C -2.850 172.170 175.328 -0.514 0.000 1.420 342 H CA -1.930 53.691 56.048 -0.713 0.000 1.305 342 H CB 0.294 29.186 29.762 -1.450 0.000 1.667 342 H HN 0.324 nan 8.280 nan 0.000 0.515 343 P HA 0.072 nan 4.420 nan 0.000 0.267 343 P C 0.168 177.401 177.300 -0.111 0.000 1.200 343 P CA 0.003 63.001 63.100 -0.169 0.000 0.772 343 P CB 1.110 32.730 31.700 -0.133 0.000 0.855 344 A N 3.471 126.245 122.820 -0.077 0.000 2.304 344 A HA 0.517 4.838 4.320 0.001 0.000 0.271 344 A C 0.126 177.687 177.584 -0.038 0.000 1.091 344 A CA -0.146 51.867 52.037 -0.039 0.000 0.812 344 A CB 0.095 19.068 19.000 -0.044 0.000 1.056 344 A HN 0.553 nan 8.150 nan 0.000 0.489 345 K N 0.641 121.029 120.400 -0.019 0.000 2.318 345 K HA 0.779 5.099 4.320 0.001 0.000 0.249 345 K C -0.105 176.499 176.600 0.006 0.000 0.942 345 K CA 0.018 56.302 56.287 -0.005 0.000 0.808 345 K CB 1.148 33.647 32.500 -0.002 0.000 1.189 345 K HN 0.829 nan 8.250 nan 0.000 0.428 346 A N 0.000 122.839 122.820 0.032 0.000 2.254 346 A HA 0.000 4.321 4.320 0.001 0.000 0.244 346 A CA 0.000 52.066 52.037 0.048 0.000 0.836 346 A CB 0.000 19.050 19.000 0.084 0.000 0.831 346 A HN 0.000 nan 8.150 nan 0.000 0.486