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 3fiu_1_B DATA FIRST_RESID 6 DATA SEQUENCE DFSPKEYSQK LVNWLSDSCM NYPAEGFVIG LSGGIDSAVA ASLAVKTGLP DATA SEQUENCE TTALILPSDN NQHQDMQDAL ELIEMLNIEH YTISIQPAYE AFLASTQSFT DATA SEQUENCE XXXXXXQLVI KGNAQARLRM MYLYAYAQQY NRIVIGTDNA CEWYMGYFTK DATA SEQUENCE FGDGAADILP LVNLKKSQVF ELGKYLDVPK NILDKAPSAG LWQGQTDEDE DATA SEQUENCE MGVTYQEIDD FLDGKQVSAK ALERINFWHN RSHHKRKLAL TPNF 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.374 176.300 0.124 0.000 2.045 6 D CA 0.000 54.038 54.000 0.063 0.000 0.868 6 D CB 0.000 40.820 40.800 0.034 0.000 0.688 7 F N 2.115 122.038 119.950 -0.046 0.000 2.057 7 F HA -0.215 4.313 4.527 0.001 0.000 0.347 7 F C -0.425 175.338 175.800 -0.063 0.000 1.113 7 F CA 0.474 58.426 58.000 -0.079 0.000 1.166 7 F CB -0.305 38.591 39.000 -0.173 0.000 1.782 7 F HN -0.016 nan 8.300 nan 0.000 0.743 8 S N 6.459 121.752 115.700 -0.677 0.000 2.521 8 S HA 0.703 5.173 4.470 0.001 0.000 0.295 8 S C -1.906 172.108 174.600 -0.977 0.000 1.098 8 S CA -0.843 56.961 58.200 -0.661 0.000 0.999 8 S CB 2.780 65.790 63.200 -0.317 0.000 1.034 8 S HN 0.298 nan 8.310 nan 0.000 0.483 9 P HA -0.199 nan 4.420 nan 0.000 0.215 9 P C 1.332 178.175 177.300 -0.762 0.000 1.157 9 P CA 1.394 64.104 63.100 -0.650 0.000 0.874 9 P CB 0.102 31.615 31.700 -0.311 0.000 0.790 10 K N 0.060 119.936 120.400 -0.873 0.000 2.026 10 K HA -0.200 4.121 4.320 0.001 0.000 0.208 10 K C 2.023 178.368 176.600 -0.426 0.000 1.048 10 K CA 1.706 57.457 56.287 -0.892 0.000 0.929 10 K CB -0.212 31.979 32.500 -0.516 0.000 0.713 10 K HN -0.084 nan 8.250 nan 0.000 0.439 11 E N -0.425 119.582 120.200 -0.323 0.000 2.046 11 E HA -0.150 4.201 4.350 0.001 0.000 0.190 11 E C 1.757 178.252 176.600 -0.175 0.000 0.982 11 E CA 1.235 57.515 56.400 -0.201 0.000 0.800 11 E CB -0.342 29.259 29.700 -0.164 0.000 0.756 11 E HN 0.371 nan 8.360 nan 0.000 0.449 12 Y N 0.678 120.775 120.300 -0.338 0.000 2.181 12 Y HA -0.236 4.315 4.550 0.001 0.000 0.288 12 Y C 2.655 178.476 175.900 -0.132 0.000 1.146 12 Y CA 1.669 59.630 58.100 -0.233 0.000 1.164 12 Y CB -0.269 38.013 38.460 -0.298 0.000 0.982 12 Y HN 0.037 nan 8.280 nan 0.000 0.515 13 S N -0.433 115.250 115.700 -0.029 0.000 2.359 13 S HA -0.312 4.159 4.470 0.001 0.000 0.224 13 S C 2.067 176.655 174.600 -0.021 0.000 1.035 13 S CA 1.817 60.027 58.200 0.016 0.000 1.018 13 S CB -0.445 62.797 63.200 0.069 0.000 0.876 13 S HN 0.602 nan 8.310 nan 0.000 0.448 14 Q N 1.054 120.821 119.800 -0.056 0.000 2.124 14 Q HA 0.000 4.341 4.340 0.001 0.000 0.202 14 Q C 2.019 177.982 176.000 -0.062 0.000 0.977 14 Q CA 1.761 57.542 55.803 -0.036 0.000 0.850 14 Q CB -0.293 28.424 28.738 -0.036 0.000 0.901 14 Q HN 0.572 nan 8.270 nan 0.000 0.429 15 K N -0.445 119.870 120.400 -0.141 0.000 2.097 15 K HA -0.098 4.222 4.320 0.001 0.000 0.206 15 K C 2.061 178.586 176.600 -0.125 0.000 1.049 15 K CA 1.230 57.415 56.287 -0.170 0.000 0.933 15 K CB -0.158 32.152 32.500 -0.318 0.000 0.717 15 K HN 0.250 nan 8.250 nan 0.000 0.442 16 L N 0.504 121.619 121.223 -0.180 0.000 2.072 16 L HA -0.163 4.178 4.340 0.001 0.000 0.205 16 L C 2.273 179.205 176.870 0.104 0.000 1.079 16 L CA 0.741 55.566 54.840 -0.025 0.000 0.752 16 L CB -0.240 41.799 42.059 -0.033 0.000 0.906 16 L HN 0.004 nan 8.230 nan 0.000 0.436 17 V N 0.201 120.138 119.914 0.039 0.000 2.295 17 V HA -0.300 3.821 4.120 0.001 0.000 0.246 17 V C 2.172 178.301 176.094 0.058 0.000 1.049 17 V CA 1.979 64.300 62.300 0.035 0.000 1.024 17 V CB -0.713 31.126 31.823 0.026 0.000 0.648 17 V HN 0.498 nan 8.190 nan 0.000 0.447 18 N N -1.015 117.721 118.700 0.060 0.000 2.120 18 N HA -0.217 4.524 4.740 0.001 0.000 0.188 18 N C 1.398 176.973 175.510 0.108 0.000 1.024 18 N CA 1.727 54.818 53.050 0.067 0.000 0.852 18 N CB -0.501 38.016 38.487 0.049 0.000 1.003 18 N HN 0.748 nan 8.380 nan 0.000 0.424 19 W N 1.487 122.763 121.300 -0.040 0.000 2.388 19 W HA 0.072 4.733 4.660 0.001 0.000 0.294 19 W C 1.744 178.275 176.519 0.021 0.000 1.212 19 W CA 0.710 58.041 57.345 -0.023 0.000 1.271 19 W CB -0.367 29.056 29.460 -0.061 0.000 1.126 19 W HN -0.035 nan 8.180 nan 0.000 0.535 20 L N 0.059 121.270 121.223 -0.020 0.000 2.017 20 L HA -0.261 4.080 4.340 0.001 0.000 0.208 20 L C 2.866 179.742 176.870 0.010 0.000 1.073 20 L CA 1.800 56.533 54.840 -0.179 0.000 0.745 20 L CB -1.347 40.615 42.059 -0.161 0.000 0.894 20 L HN 0.002 nan 8.230 nan 0.000 0.432 21 S N -0.285 115.454 115.700 0.065 0.000 2.353 21 S HA -0.220 4.251 4.470 0.001 0.000 0.222 21 S C 1.662 176.259 174.600 -0.005 0.000 1.035 21 S CA 1.856 60.108 58.200 0.087 0.000 1.025 21 S CB -0.253 62.986 63.200 0.065 0.000 0.902 21 S HN 0.417 nan 8.310 nan 0.000 0.440 22 D N 0.836 121.207 120.400 -0.048 0.000 2.117 22 D HA -0.022 4.619 4.640 0.001 0.000 0.197 22 D C 2.283 178.512 176.300 -0.118 0.000 0.987 22 D CA 1.161 55.122 54.000 -0.064 0.000 0.829 22 D CB -0.768 40.009 40.800 -0.039 0.000 0.961 22 D HN 0.368 nan 8.370 nan 0.000 0.460 23 S N 0.080 115.617 115.700 -0.271 0.000 2.370 23 S HA -0.180 4.291 4.470 0.001 0.000 0.226 23 S C 2.189 176.732 174.600 -0.095 0.000 1.033 23 S CA 0.939 58.962 58.200 -0.294 0.000 1.011 23 S CB -0.516 62.249 63.200 -0.724 0.000 0.852 23 S HN 0.435 nan 8.310 nan 0.000 0.457 24 C N 1.972 121.211 119.300 -0.101 0.000 2.453 24 C HA -0.001 4.459 4.460 0.001 0.000 0.277 24 C C 2.662 177.604 174.990 -0.079 0.000 1.262 24 C CA 0.693 59.624 59.018 -0.145 0.000 1.718 24 C CB -1.236 26.305 27.740 -0.332 0.000 2.031 24 C HN 0.443 nan 8.230 nan 0.000 0.480 25 M N 1.022 120.584 119.600 -0.063 0.000 2.108 25 M HA -0.124 4.357 4.480 0.001 0.000 0.261 25 M C 1.649 177.947 176.300 -0.003 0.000 1.066 25 M CA 1.689 56.968 55.300 -0.036 0.000 1.107 25 M CB -2.004 30.578 32.600 -0.030 0.000 1.356 25 M HN 0.554 nan 8.290 nan 0.000 0.406 26 N N -1.169 117.532 118.700 0.002 0.000 2.457 26 N HA -0.138 4.603 4.740 0.001 0.000 0.180 26 N C 1.590 177.115 175.510 0.025 0.000 1.050 26 N CA 0.165 53.218 53.050 0.005 0.000 0.906 26 N CB -0.065 38.416 38.487 -0.010 0.000 0.968 26 N HN 0.214 nan 8.380 nan 0.000 0.445 27 Y N 2.367 122.625 120.300 -0.071 0.000 2.081 27 Y HA -0.096 4.455 4.550 0.001 0.000 0.280 27 Y C -1.113 174.765 175.900 -0.037 0.000 1.163 27 Y CA 1.042 59.108 58.100 -0.056 0.000 1.135 27 Y CB -0.872 37.544 38.460 -0.072 0.000 0.970 27 Y HN 0.117 nan 8.280 nan 0.000 0.498 28 P HA 0.534 nan 4.420 nan 0.000 0.287 28 P C -1.518 175.872 177.300 0.150 0.000 1.270 28 P CA -0.230 62.945 63.100 0.126 0.000 0.844 28 P CB 2.303 34.026 31.700 0.038 0.000 1.068 29 A N 1.192 124.026 122.820 0.024 0.000 2.602 29 A HA 0.451 4.772 4.320 0.001 0.000 0.290 29 A C 0.695 178.191 177.584 -0.146 0.000 1.114 29 A CA -0.546 51.446 52.037 -0.076 0.000 0.683 29 A CB 0.869 19.742 19.000 -0.212 0.000 1.281 29 A HN 0.463 nan 8.150 nan 0.000 0.416 30 E N -0.041 120.068 120.200 -0.152 0.000 2.170 30 E HA 0.281 4.632 4.350 0.001 0.000 0.191 30 E C 1.022 177.472 176.600 -0.252 0.000 0.981 30 E CA 1.243 57.557 56.400 -0.144 0.000 0.830 30 E CB 0.271 29.929 29.700 -0.071 0.000 0.775 30 E HN 1.069 nan 8.360 nan 0.000 0.470 31 G N -0.051 108.508 108.800 -0.402 0.000 2.393 31 G HA2 0.417 4.378 3.960 0.001 0.000 0.264 31 G HA3 0.417 4.378 3.960 0.001 0.000 0.264 31 G C -1.610 172.818 174.900 -0.786 0.000 1.221 31 G CA -0.947 43.755 45.100 -0.664 0.000 0.912 31 G HN 0.024 nan 8.290 nan 0.000 0.483 32 F N -0.767 119.164 119.950 -0.032 0.000 2.561 32 F HA 0.785 5.313 4.527 0.001 0.000 0.321 32 F C 0.118 175.905 175.800 -0.022 0.000 1.065 32 F CA -1.026 56.941 58.000 -0.055 0.000 0.934 32 F CB 2.510 41.470 39.000 -0.067 0.000 1.215 32 F HN 0.384 nan 8.300 nan 0.000 0.471 33 V N 3.838 123.844 119.914 0.152 0.000 2.876 33 V HA 0.722 4.843 4.120 0.001 0.000 0.312 33 V C -1.498 174.596 176.094 -0.000 0.000 1.085 33 V CA -0.772 61.551 62.300 0.039 0.000 0.945 33 V CB 2.212 34.060 31.823 0.042 0.000 1.017 33 V HN 0.735 nan 8.190 nan 0.000 0.428 34 I N 3.720 124.265 120.570 -0.042 0.000 2.752 34 I HA 0.740 4.911 4.170 0.001 0.000 0.295 34 I C 0.222 176.311 176.117 -0.047 0.000 1.219 34 I CA -0.503 60.772 61.300 -0.041 0.000 1.030 34 I CB 2.137 40.109 38.000 -0.046 0.000 1.259 34 I HN 0.790 nan 8.210 nan 0.000 0.423 35 G N 7.257 116.039 108.800 -0.029 0.000 2.349 35 G HA2 0.468 4.429 3.960 0.001 0.000 0.281 35 G HA3 0.468 4.429 3.960 0.001 0.000 0.281 35 G C -0.847 174.030 174.900 -0.038 0.000 1.182 35 G CA -0.408 44.678 45.100 -0.024 0.000 0.899 35 G HN 0.510 nan 8.290 nan 0.000 0.455 36 L N 3.198 124.393 121.223 -0.046 0.000 2.264 36 L HA 0.177 4.518 4.340 0.001 0.000 0.287 36 L C 1.490 178.326 176.870 -0.056 0.000 1.039 36 L CA -0.549 54.256 54.840 -0.057 0.000 0.829 36 L CB 1.740 43.758 42.059 -0.069 0.000 1.211 36 L HN 0.752 nan 8.230 nan 0.000 0.427 37 S N 0.616 116.282 115.700 -0.057 0.000 2.528 37 S HA 0.095 4.566 4.470 0.001 0.000 0.219 37 S C 1.380 175.943 174.600 -0.061 0.000 0.985 37 S CA 0.398 58.565 58.200 -0.055 0.000 0.914 37 S CB 0.484 63.651 63.200 -0.056 0.000 0.776 37 S HN 0.954 nan 8.310 nan 0.000 0.526 38 G N 0.357 109.117 108.800 -0.067 0.000 2.195 38 G HA2 -0.101 3.860 3.960 0.001 0.000 0.246 38 G HA3 -0.101 3.860 3.960 0.001 0.000 0.246 38 G C 0.429 175.295 174.900 -0.057 0.000 0.984 38 G CA -0.126 44.934 45.100 -0.066 0.000 0.633 38 G HN 1.061 nan 8.290 nan 0.000 0.525 39 G N -0.726 108.034 108.800 -0.066 0.000 2.547 39 G HA2 0.576 4.536 3.960 0.001 0.000 0.291 39 G HA3 0.576 4.536 3.960 0.001 0.000 0.291 39 G C 1.031 175.870 174.900 -0.102 0.000 1.211 39 G CA 0.068 45.123 45.100 -0.075 0.000 0.950 39 G HN 0.603 nan 8.290 nan 0.000 0.504 40 I N -0.507 119.970 120.570 -0.154 0.000 2.353 40 I HA -0.034 4.137 4.170 0.001 0.000 0.248 40 I C 1.970 177.940 176.117 -0.245 0.000 1.119 40 I CA 1.282 62.441 61.300 -0.234 0.000 1.417 40 I CB -0.102 37.602 38.000 -0.492 0.000 1.078 40 I HN 0.431 nan 8.210 nan 0.000 0.421 41 D N 0.057 120.309 120.400 -0.247 0.000 2.097 41 D HA -0.158 4.482 4.640 0.001 0.000 0.195 41 D C 2.416 178.636 176.300 -0.133 0.000 0.989 41 D CA 1.894 55.774 54.000 -0.201 0.000 0.827 41 D CB -0.469 40.225 40.800 -0.176 0.000 0.966 41 D HN 0.483 nan 8.370 nan 0.000 0.456 42 S N 0.993 116.626 115.700 -0.112 0.000 2.402 42 S HA -0.013 4.458 4.470 0.001 0.000 0.229 42 S C 2.201 176.749 174.600 -0.087 0.000 1.021 42 S CA 1.036 59.184 58.200 -0.087 0.000 0.974 42 S CB -0.287 62.869 63.200 -0.073 0.000 0.800 42 S HN 0.258 nan 8.310 nan 0.000 0.484 43 A N 1.789 124.554 122.820 -0.093 0.000 1.877 43 A HA 0.029 4.349 4.320 0.001 0.000 0.216 43 A C 2.428 179.968 177.584 -0.074 0.000 1.186 43 A CA 1.779 53.768 52.037 -0.081 0.000 0.620 43 A CB -1.201 17.753 19.000 -0.075 0.000 0.822 43 A HN 0.433 nan 8.150 nan 0.000 0.443 44 V N -0.202 119.663 119.914 -0.081 0.000 2.295 44 V HA -0.236 3.885 4.120 0.001 0.000 0.246 44 V C 3.078 179.140 176.094 -0.054 0.000 1.049 44 V CA 1.985 64.250 62.300 -0.058 0.000 1.024 44 V CB -1.262 30.520 31.823 -0.068 0.000 0.648 44 V HN 0.625 nan 8.190 nan 0.000 0.447 45 A N -0.038 122.739 122.820 -0.071 0.000 1.902 45 A HA -0.142 4.178 4.320 0.001 0.000 0.217 45 A C 2.419 179.936 177.584 -0.112 0.000 1.181 45 A CA 2.206 54.194 52.037 -0.083 0.000 0.623 45 A CB -0.820 18.132 19.000 -0.080 0.000 0.818 45 A HN 0.579 nan 8.150 nan 0.000 0.443 46 A N -0.616 122.146 122.820 -0.096 0.000 1.902 46 A HA -0.068 4.253 4.320 0.001 0.000 0.217 46 A C 2.445 179.975 177.584 -0.089 0.000 1.181 46 A CA 2.072 54.051 52.037 -0.096 0.000 0.623 46 A CB -0.880 18.073 19.000 -0.078 0.000 0.818 46 A HN 0.456 nan 8.150 nan 0.000 0.443 47 S N -0.138 115.520 115.700 -0.071 0.000 2.368 47 S HA -0.095 4.375 4.470 0.001 0.000 0.225 47 S C 1.824 176.393 174.600 -0.051 0.000 1.030 47 S CA 1.466 59.633 58.200 -0.055 0.000 0.999 47 S CB -0.442 62.733 63.200 -0.041 0.000 0.844 47 S HN 0.498 nan 8.310 nan 0.000 0.459 48 L N 1.094 122.282 121.223 -0.058 0.000 2.027 48 L HA -0.101 4.239 4.340 0.001 0.000 0.206 48 L C 2.809 179.600 176.870 -0.132 0.000 1.074 48 L CA 1.203 56.008 54.840 -0.059 0.000 0.745 48 L CB -0.697 41.336 42.059 -0.042 0.000 0.898 48 L HN 0.314 nan 8.230 nan 0.000 0.433 49 A N -0.356 122.321 122.820 -0.238 0.000 1.940 49 A HA -0.165 4.155 4.320 0.001 0.000 0.219 49 A C 2.330 179.848 177.584 -0.110 0.000 1.176 49 A CA 1.882 53.681 52.037 -0.396 0.000 0.631 49 A CB -0.867 17.809 19.000 -0.541 0.000 0.814 49 A HN 0.212 nan 8.150 nan 0.000 0.446 50 V N -0.005 119.876 119.914 -0.056 0.000 2.407 50 V HA -0.259 3.862 4.120 0.001 0.000 0.248 50 V C 2.336 178.436 176.094 0.009 0.000 1.055 50 V CA 2.297 64.596 62.300 -0.002 0.000 1.049 50 V CB -0.642 31.170 31.823 -0.018 0.000 0.662 50 V HN 0.548 nan 8.190 nan 0.000 0.455 51 K N 0.374 120.770 120.400 -0.007 0.000 2.360 51 K HA -0.143 4.177 4.320 0.001 0.000 0.201 51 K C 2.125 178.741 176.600 0.026 0.000 1.046 51 K CA 1.608 57.899 56.287 0.007 0.000 0.945 51 K CB -0.367 32.139 32.500 0.009 0.000 0.750 51 K HN 0.747 nan 8.250 nan 0.000 0.464 52 T N -2.581 111.998 114.554 0.041 0.000 2.977 52 T HA -0.045 4.305 4.350 0.001 0.000 0.271 52 T C 1.634 176.382 174.700 0.080 0.000 1.105 52 T CA 1.057 63.206 62.100 0.082 0.000 1.116 52 T CB -0.306 68.673 68.868 0.184 0.000 0.878 52 T HN 0.372 nan 8.240 nan 0.000 0.509 53 G N 0.999 109.841 108.800 0.070 0.000 2.184 53 G HA2 -0.237 3.724 3.960 0.001 0.000 0.264 53 G HA3 -0.237 3.724 3.960 0.001 0.000 0.264 53 G C 0.011 174.948 174.900 0.062 0.000 0.975 53 G CA 0.385 45.517 45.100 0.053 0.000 0.642 53 G HN 0.669 nan 8.290 nan 0.000 0.536 54 L N 1.150 122.437 121.223 0.107 0.000 2.418 54 L HA 0.407 4.748 4.340 0.001 0.000 0.265 54 L C -1.673 175.248 176.870 0.085 0.000 1.143 54 L CA -2.161 52.721 54.840 0.070 0.000 0.809 54 L CB 0.570 42.643 42.059 0.024 0.000 1.124 54 L HN -0.147 nan 8.230 nan 0.000 0.456 55 P HA -0.000 nan 4.420 nan 0.000 0.260 55 P C -0.994 176.358 177.300 0.087 0.000 1.185 55 P CA 0.415 63.538 63.100 0.037 0.000 0.763 55 P CB 0.331 32.036 31.700 0.009 0.000 0.776 56 T N 2.765 117.382 114.554 0.104 0.000 2.879 56 T HA 0.459 4.810 4.350 0.001 0.000 0.290 56 T C -0.379 174.347 174.700 0.043 0.000 0.993 56 T CA -0.428 61.752 62.100 0.133 0.000 0.975 56 T CB 1.138 70.090 68.868 0.139 0.000 0.981 56 T HN 0.114 nan 8.240 nan 0.000 0.439 57 T N 2.529 117.084 114.554 0.003 0.000 2.841 57 T HA 0.731 5.082 4.350 0.001 0.000 0.283 57 T C -0.393 174.226 174.700 -0.136 0.000 1.000 57 T CA -0.610 61.421 62.100 -0.115 0.000 0.977 57 T CB 1.512 70.180 68.868 -0.334 0.000 0.979 57 T HN 0.750 nan 8.240 nan 0.000 0.446 58 A N 3.506 126.266 122.820 -0.101 0.000 2.317 58 A HA 0.810 5.131 4.320 0.001 0.000 0.327 58 A C -0.580 176.969 177.584 -0.058 0.000 1.178 58 A CA -0.707 51.283 52.037 -0.077 0.000 0.817 58 A CB 0.415 19.381 19.000 -0.058 0.000 1.189 58 A HN 0.825 nan 8.150 nan 0.000 0.489 59 L N 2.974 124.160 121.223 -0.061 0.000 2.307 59 L HA 0.518 4.859 4.340 0.001 0.000 0.284 59 L C -0.638 176.218 176.870 -0.024 0.000 1.023 59 L CA -0.329 54.498 54.840 -0.021 0.000 0.810 59 L CB 1.442 43.483 42.059 -0.029 0.000 1.231 59 L HN 0.562 nan 8.230 nan 0.000 0.423 60 I N 4.675 125.237 120.570 -0.013 0.000 2.339 60 I HA 0.299 4.470 4.170 0.001 0.000 0.290 60 I C -0.349 175.732 176.117 -0.059 0.000 0.994 60 I CA -0.291 60.990 61.300 -0.032 0.000 1.191 60 I CB 1.518 39.505 38.000 -0.021 0.000 1.343 60 I HN 0.479 nan 8.210 nan 0.000 0.458 61 L N 8.480 129.660 121.223 -0.072 0.000 2.637 61 L HA 0.350 4.691 4.340 0.001 0.000 0.241 61 L C -2.351 174.477 176.870 -0.069 0.000 1.398 61 L CA -1.511 53.257 54.840 -0.120 0.000 0.895 61 L CB 0.579 42.560 42.059 -0.131 0.000 1.183 61 L HN 0.338 nan 8.230 nan 0.000 0.497 62 P HA 0.136 nan 4.420 nan 0.000 0.271 62 P C -0.174 177.123 177.300 -0.005 0.000 1.218 62 P CA 0.068 63.157 63.100 -0.017 0.000 0.780 62 P CB 1.668 33.369 31.700 0.001 0.000 0.901 63 S N 0.628 116.330 115.700 0.003 0.000 2.768 63 S HA 0.309 4.780 4.470 0.001 0.000 0.300 63 S C 0.761 175.379 174.600 0.031 0.000 1.122 63 S CA -0.458 57.750 58.200 0.014 0.000 0.995 63 S CB 0.564 63.748 63.200 -0.027 0.000 1.195 63 S HN 0.243 nan 8.310 nan 0.000 0.547 64 D N 0.494 120.922 120.400 0.046 0.000 2.310 64 D HA 0.023 4.664 4.640 0.001 0.000 0.212 64 D C 0.936 177.272 176.300 0.061 0.000 0.965 64 D CA 0.927 54.962 54.000 0.059 0.000 0.879 64 D CB -0.580 40.265 40.800 0.074 0.000 0.921 64 D HN 0.548 nan 8.370 nan 0.000 0.510 65 N N -0.034 118.698 118.700 0.054 0.000 2.467 65 N HA 0.013 4.754 4.740 0.001 0.000 0.184 65 N C -0.129 175.417 175.510 0.061 0.000 1.106 65 N CA 0.065 53.162 53.050 0.077 0.000 0.892 65 N CB 0.107 38.649 38.487 0.092 0.000 0.969 65 N HN 0.175 nan 8.380 nan 0.000 0.454 66 N N 0.396 119.120 118.700 0.040 0.000 2.483 66 N HA 0.147 4.887 4.740 0.001 0.000 0.269 66 N C -0.479 175.057 175.510 0.043 0.000 1.209 66 N CA -0.342 52.724 53.050 0.025 0.000 0.969 66 N CB 0.637 39.130 38.487 0.010 0.000 1.173 66 N HN -0.031 nan 8.380 nan 0.000 0.475 67 Q N 0.900 120.719 119.800 0.032 0.000 2.230 67 Q HA 0.049 4.389 4.340 0.001 0.000 0.253 67 Q C 0.695 176.733 176.000 0.063 0.000 0.919 67 Q CA -0.205 55.630 55.803 0.053 0.000 0.908 67 Q CB 1.027 29.787 28.738 0.036 0.000 1.245 67 Q HN 0.708 nan 8.270 nan 0.000 0.437 68 H N 1.898 120.972 119.070 0.007 0.000 2.352 68 H HA -0.216 4.341 4.556 0.001 0.000 0.299 68 H C 1.408 176.734 175.328 -0.003 0.000 1.097 68 H CA 2.240 58.290 56.048 0.003 0.000 1.311 68 H CB 0.690 30.455 29.762 0.006 0.000 1.377 68 H HN 0.560 nan 8.280 nan 0.000 0.504 69 Q N 0.826 120.601 119.800 -0.041 0.000 2.135 69 Q HA -0.129 4.212 4.340 0.001 0.000 0.204 69 Q C 1.713 177.638 176.000 -0.125 0.000 0.981 69 Q CA 1.970 57.715 55.803 -0.095 0.000 0.856 69 Q CB -0.133 28.595 28.738 -0.016 0.000 0.902 69 Q HN 0.510 nan 8.270 nan 0.000 0.425 70 D N -0.449 119.898 120.400 -0.088 0.000 2.144 70 D HA -0.168 4.472 4.640 0.001 0.000 0.200 70 D C 1.766 177.999 176.300 -0.112 0.000 0.978 70 D CA 1.266 55.217 54.000 -0.081 0.000 0.833 70 D CB -0.289 40.479 40.800 -0.053 0.000 0.961 70 D HN 0.409 nan 8.370 nan 0.000 0.470 71 M N 0.418 119.930 119.600 -0.146 0.000 2.086 71 M HA -0.206 4.274 4.480 0.001 0.000 0.261 71 M C 1.887 178.061 176.300 -0.209 0.000 1.067 71 M CA 1.381 56.584 55.300 -0.162 0.000 1.116 71 M CB 0.127 32.635 32.600 -0.154 0.000 1.348 71 M HN -0.184 nan 8.290 nan 0.000 0.407 72 Q N 0.614 120.223 119.800 -0.319 0.000 2.124 72 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 72 Q C 1.662 177.569 176.000 -0.155 0.000 0.977 72 Q CA 1.640 57.289 55.803 -0.257 0.000 0.850 72 Q CB -0.647 27.910 28.738 -0.302 0.000 0.901 72 Q HN 0.607 nan 8.270 nan 0.000 0.429 73 D N 0.404 120.724 120.400 -0.133 0.000 2.117 73 D HA -0.095 4.546 4.640 0.001 0.000 0.197 73 D C 1.754 177.994 176.300 -0.100 0.000 0.987 73 D CA 1.421 55.364 54.000 -0.096 0.000 0.829 73 D CB -0.145 40.611 40.800 -0.073 0.000 0.961 73 D HN 0.222 nan 8.370 nan 0.000 0.460 74 A N 0.823 123.579 122.820 -0.108 0.000 1.877 74 A HA -0.143 4.177 4.320 0.001 0.000 0.216 74 A C 2.423 179.921 177.584 -0.142 0.000 1.186 74 A CA 1.023 52.994 52.037 -0.111 0.000 0.620 74 A CB -0.894 18.046 19.000 -0.099 0.000 0.822 74 A HN 0.210 nan 8.150 nan 0.000 0.443 75 L N -0.779 120.350 121.223 -0.156 0.000 2.042 75 L HA -0.236 4.105 4.340 0.001 0.000 0.210 75 L C 2.693 179.453 176.870 -0.184 0.000 1.076 75 L CA 1.893 56.612 54.840 -0.202 0.000 0.749 75 L CB -0.500 41.462 42.059 -0.162 0.000 0.893 75 L HN 0.619 nan 8.230 nan 0.000 0.432 76 E N 0.411 120.530 120.200 -0.135 0.000 2.077 76 E HA -0.282 4.069 4.350 0.001 0.000 0.193 76 E C 2.241 178.775 176.600 -0.110 0.000 0.989 76 E CA 1.302 57.636 56.400 -0.109 0.000 0.800 76 E CB -0.041 29.609 29.700 -0.084 0.000 0.746 76 E HN 0.297 nan 8.360 nan 0.000 0.452 77 L N 1.074 122.231 121.223 -0.110 0.000 2.046 77 L HA -0.158 4.183 4.340 0.001 0.000 0.208 77 L C 2.180 178.976 176.870 -0.122 0.000 1.077 77 L CA 1.526 56.305 54.840 -0.102 0.000 0.747 77 L CB -0.365 41.639 42.059 -0.093 0.000 0.896 77 L HN 0.231 nan 8.230 nan 0.000 0.432 78 I N -0.451 120.018 120.570 -0.169 0.000 2.208 78 I HA -0.332 3.839 4.170 0.001 0.000 0.245 78 I C 2.372 178.374 176.117 -0.192 0.000 1.097 78 I CA 1.589 62.759 61.300 -0.217 0.000 1.363 78 I CB -0.318 37.445 38.000 -0.395 0.000 1.051 78 I HN 0.356 nan 8.210 nan 0.000 0.413 79 E N 0.364 120.454 120.200 -0.183 0.000 2.051 79 E HA -0.248 4.103 4.350 0.001 0.000 0.192 79 E C 2.273 178.820 176.600 -0.089 0.000 0.991 79 E CA 1.527 57.851 56.400 -0.127 0.000 0.799 79 E CB -0.153 29.482 29.700 -0.108 0.000 0.748 79 E HN 0.452 nan 8.360 nan 0.000 0.449 80 M N 0.172 119.721 119.600 -0.085 0.000 2.132 80 M HA -0.136 4.345 4.480 0.001 0.000 0.263 80 M C 2.155 178.417 176.300 -0.063 0.000 1.065 80 M CA 1.284 56.543 55.300 -0.068 0.000 1.122 80 M CB -0.150 32.410 32.600 -0.067 0.000 1.365 80 M HN 0.105 nan 8.290 nan 0.000 0.411 81 L N -0.260 120.920 121.223 -0.071 0.000 2.376 81 L HA -0.062 4.279 4.340 0.001 0.000 0.219 81 L C 0.565 177.406 176.870 -0.049 0.000 1.133 81 L CA 0.135 54.939 54.840 -0.059 0.000 0.816 81 L CB -0.685 41.336 42.059 -0.064 0.000 0.933 81 L HN 0.467 nan 8.230 nan 0.000 0.449 82 N N 0.765 119.432 118.700 -0.055 0.000 2.738 82 N HA -0.210 4.531 4.740 0.001 0.000 0.249 82 N C -0.377 175.117 175.510 -0.027 0.000 1.047 82 N CA 0.496 53.522 53.050 -0.040 0.000 0.707 82 N CB -1.136 37.334 38.487 -0.029 0.000 0.937 82 N HN 0.548 nan 8.380 nan 0.000 0.545 83 I N -3.250 117.300 120.570 -0.033 0.000 2.750 83 I HA 0.483 4.654 4.170 0.001 0.000 0.308 83 I C 0.674 176.804 176.117 0.022 0.000 1.016 83 I CA -1.145 60.147 61.300 -0.014 0.000 1.098 83 I CB 1.621 39.606 38.000 -0.024 0.000 1.279 83 I HN 0.137 nan 8.210 nan 0.000 0.454 84 E N 4.062 124.255 120.200 -0.013 0.000 2.413 84 E HA 0.060 4.411 4.350 0.001 0.000 0.263 84 E C -1.144 175.392 176.600 -0.107 0.000 1.015 84 E CA 0.140 56.486 56.400 -0.090 0.000 0.916 84 E CB 0.411 30.057 29.700 -0.089 0.000 0.947 84 E HN 0.811 nan 8.360 nan 0.000 0.440 85 H N 1.818 120.606 119.070 -0.469 0.000 3.042 85 H HA 0.323 4.879 4.556 0.001 0.000 0.346 85 H C -1.788 173.067 175.328 -0.787 0.000 1.294 85 H CA -0.870 54.917 56.048 -0.435 0.000 1.141 85 H CB 0.421 30.031 29.762 -0.253 0.000 1.872 85 H HN 0.463 nan 8.280 nan 0.000 0.541 86 Y N -0.139 120.092 120.300 -0.116 0.000 2.470 86 Y HA 0.403 4.953 4.550 0.001 0.000 0.341 86 Y C -0.390 175.486 175.900 -0.040 0.000 1.021 86 Y CA -0.690 57.339 58.100 -0.118 0.000 1.025 86 Y CB 2.748 41.153 38.460 -0.090 0.000 1.266 86 Y HN 0.649 nan 8.280 nan 0.000 0.448 87 T N 5.069 119.684 114.554 0.101 0.000 2.772 87 T HA 0.681 5.031 4.350 0.001 0.000 0.288 87 T C -0.571 174.144 174.700 0.024 0.000 0.994 87 T CA -0.374 61.757 62.100 0.052 0.000 0.951 87 T CB 0.048 68.950 68.868 0.056 0.000 0.933 87 T HN 0.386 nan 8.240 nan 0.000 0.447 88 I N 2.153 122.693 120.570 -0.051 0.000 2.478 88 I HA 0.324 4.495 4.170 0.001 0.000 0.287 88 I C 0.400 176.425 176.117 -0.153 0.000 1.042 88 I CA -0.853 60.383 61.300 -0.106 0.000 1.067 88 I CB 2.039 39.916 38.000 -0.205 0.000 1.233 88 I HN 0.489 nan 8.210 nan 0.000 0.431 89 S N 5.835 121.498 115.700 -0.061 0.000 2.516 89 S HA 0.197 4.667 4.470 0.001 0.000 0.282 89 S C 1.208 175.788 174.600 -0.032 0.000 1.286 89 S CA -0.453 57.728 58.200 -0.031 0.000 1.066 89 S CB 0.359 63.574 63.200 0.025 0.000 0.884 89 S HN 0.608 nan 8.310 nan 0.000 0.491 90 I N 2.822 123.382 120.570 -0.016 0.000 3.428 90 I HA 0.113 4.284 4.170 0.001 0.000 0.286 90 I C 1.915 178.152 176.117 0.200 0.000 1.287 90 I CA 0.398 61.762 61.300 0.107 0.000 1.396 90 I CB -0.228 37.848 38.000 0.127 0.000 1.062 90 I HN 0.602 nan 8.210 nan 0.000 0.471 91 Q N 2.481 122.373 119.800 0.154 0.000 2.050 91 Q HA -0.059 4.282 4.340 0.001 0.000 0.202 91 Q C -0.489 175.647 176.000 0.226 0.000 0.980 91 Q CA 2.336 58.261 55.803 0.205 0.000 0.840 91 Q CB -1.246 27.578 28.738 0.144 0.000 0.898 91 Q HN 0.357 nan 8.270 nan 0.000 0.424 92 P HA -0.131 nan 4.420 nan 0.000 0.215 92 P C 0.673 178.069 177.300 0.161 0.000 1.153 92 P CA 2.088 65.275 63.100 0.145 0.000 0.853 92 P CB -0.299 31.473 31.700 0.119 0.000 0.788 93 A N -1.308 121.634 122.820 0.204 0.000 1.902 93 A HA -0.237 4.084 4.320 0.001 0.000 0.217 93 A C 2.319 180.040 177.584 0.228 0.000 1.181 93 A CA 1.576 53.736 52.037 0.204 0.000 0.623 93 A CB -1.949 17.193 19.000 0.238 0.000 0.818 93 A HN 0.203 nan 8.150 nan 0.000 0.443 94 Y N 0.707 121.113 120.300 0.176 0.000 2.128 94 Y HA -0.238 4.312 4.550 0.001 0.000 0.284 94 Y C 2.305 178.333 175.900 0.213 0.000 1.154 94 Y CA 2.343 60.565 58.100 0.203 0.000 1.149 94 Y CB -0.229 38.330 38.460 0.165 0.000 0.976 94 Y HN 0.458 nan 8.280 nan 0.000 0.505 95 E N 0.129 120.345 120.200 0.027 0.000 2.077 95 E HA -0.240 4.110 4.350 0.001 0.000 0.193 95 E C 2.370 178.904 176.600 -0.109 0.000 0.989 95 E CA 0.990 57.340 56.400 -0.084 0.000 0.800 95 E CB -0.348 29.387 29.700 0.058 0.000 0.746 95 E HN 0.619 nan 8.360 nan 0.000 0.452 96 A N 1.065 123.877 122.820 -0.013 0.000 1.877 96 A HA -0.207 4.114 4.320 0.001 0.000 0.216 96 A C 1.994 179.561 177.584 -0.029 0.000 1.186 96 A CA 1.253 53.286 52.037 -0.008 0.000 0.620 96 A CB -0.792 18.235 19.000 0.044 0.000 0.822 96 A HN 0.345 nan 8.150 nan 0.000 0.443 97 F N 0.424 120.298 119.950 -0.126 0.000 2.069 97 F HA -0.200 4.327 4.527 0.001 0.000 0.298 97 F C 1.908 177.584 175.800 -0.207 0.000 1.113 97 F CA 1.995 59.920 58.000 -0.125 0.000 1.214 97 F CB -0.526 38.430 39.000 -0.073 0.000 0.978 97 F HN 0.211 nan 8.300 nan 0.000 0.474 98 L N 1.053 122.025 121.223 -0.419 0.000 2.012 98 L HA -0.120 4.221 4.340 0.001 0.000 0.210 98 L C 2.459 179.085 176.870 -0.407 0.000 1.073 98 L CA 2.303 56.843 54.840 -0.500 0.000 0.748 98 L CB -1.485 40.240 42.059 -0.556 0.000 0.891 98 L HN 0.207 nan 8.230 nan 0.000 0.431 99 A N -0.774 121.870 122.820 -0.293 0.000 1.908 99 A HA -0.234 4.087 4.320 0.001 0.000 0.218 99 A C 2.419 179.845 177.584 -0.264 0.000 1.181 99 A CA 2.133 54.038 52.037 -0.220 0.000 0.627 99 A CB -1.226 17.690 19.000 -0.140 0.000 0.818 99 A HN 0.702 nan 8.150 nan 0.000 0.445 100 S N -0.419 115.101 115.700 -0.300 0.000 2.507 100 S HA -0.087 4.384 4.470 0.001 0.000 0.235 100 S C 1.479 175.823 174.600 -0.425 0.000 0.988 100 S CA 1.524 59.551 58.200 -0.287 0.000 0.944 100 S CB -1.045 62.027 63.200 -0.213 0.000 0.762 100 S HN 0.797 nan 8.310 nan 0.000 0.526 101 T N -0.697 113.490 114.554 -0.612 0.000 3.144 101 T HA 0.131 4.482 4.350 0.001 0.000 0.249 101 T C 1.542 175.711 174.700 -0.885 0.000 1.089 101 T CA 0.301 61.825 62.100 -0.959 0.000 0.989 101 T CB -0.102 68.145 68.868 -1.035 0.000 0.992 101 T HN 0.565 nan 8.240 nan 0.000 0.540 102 Q N 2.800 122.302 119.800 -0.497 0.000 2.124 102 Q HA -0.123 4.218 4.340 0.001 0.000 0.202 102 Q C 2.161 177.998 176.000 -0.271 0.000 0.977 102 Q CA 2.134 57.742 55.803 -0.325 0.000 0.850 102 Q CB -1.206 27.408 28.738 -0.207 0.000 0.901 102 Q HN 0.618 nan 8.270 nan 0.000 0.429 103 S N 0.144 115.690 115.700 -0.257 0.000 2.442 103 S HA -0.141 4.330 4.470 0.001 0.000 0.236 103 S C 1.440 176.032 174.600 -0.014 0.000 1.007 103 S CA 0.929 59.065 58.200 -0.106 0.000 0.965 103 S CB -0.802 62.373 63.200 -0.042 0.000 0.773 103 S HN 0.706 nan 8.310 nan 0.000 0.504 104 F N 0.050 119.973 119.950 -0.046 0.000 2.706 104 F HA 0.528 5.056 4.527 0.002 0.000 0.313 104 F C 0.417 176.201 175.800 -0.027 0.000 1.096 104 F CA -0.885 57.095 58.000 -0.033 0.000 1.219 104 F CB -0.232 38.751 39.000 -0.028 0.000 1.051 104 F HN -0.096 nan 8.300 nan 0.000 0.568 113 L N 3.667 124.952 121.223 0.102 0.000 2.056 113 L HA 0.025 4.366 4.340 0.001 0.000 0.207 113 L C 1.438 178.412 176.870 0.172 0.000 1.078 113 L CA 1.985 56.908 54.840 0.139 0.000 0.749 113 L CB -0.319 41.814 42.059 0.124 0.000 0.901 113 L HN 0.752 nan 8.230 nan 0.000 0.433 114 V N -0.607 119.395 119.914 0.147 0.000 2.427 114 V HA -0.274 3.847 4.120 0.001 0.000 0.248 114 V C 2.461 178.638 176.094 0.138 0.000 1.051 114 V CA 1.763 64.145 62.300 0.137 0.000 1.048 114 V CB -0.389 31.486 31.823 0.087 0.000 0.666 114 V HN 0.342 nan 8.190 nan 0.000 0.456 115 I N -0.028 120.629 120.570 0.145 0.000 2.163 115 I HA -0.295 3.875 4.170 0.001 0.000 0.243 115 I C 2.593 178.851 176.117 0.236 0.000 1.085 115 I CA 1.942 63.352 61.300 0.184 0.000 1.347 115 I CB -0.391 37.723 38.000 0.190 0.000 1.044 115 I HN 0.270 nan 8.210 nan 0.000 0.408 116 K N 1.006 121.546 120.400 0.234 0.000 2.020 116 K HA -0.207 4.114 4.320 0.001 0.000 0.212 116 K C 2.133 178.795 176.600 0.104 0.000 1.050 116 K CA 1.912 58.330 56.287 0.220 0.000 0.929 116 K CB -0.545 32.051 32.500 0.159 0.000 0.714 116 K HN 0.392 nan 8.250 nan 0.000 0.443 117 G N 0.892 109.762 108.800 0.117 0.000 2.440 117 G HA2 -0.274 3.687 3.960 0.001 0.000 0.218 117 G HA3 -0.274 3.687 3.960 0.001 0.000 0.218 117 G C 1.309 176.272 174.900 0.105 0.000 1.154 117 G CA 0.999 46.159 45.100 0.100 0.000 0.767 117 G HN 0.324 nan 8.290 nan 0.000 0.552 118 N N 1.141 119.920 118.700 0.132 0.000 2.216 118 N HA -0.013 4.728 4.740 0.001 0.000 0.183 118 N C 2.513 178.103 175.510 0.132 0.000 1.017 118 N CA 1.164 54.293 53.050 0.132 0.000 0.861 118 N CB -0.555 38.008 38.487 0.127 0.000 0.986 118 N HN 0.305 nan 8.380 nan 0.000 0.428 119 A N 1.408 124.330 122.820 0.169 0.000 1.883 119 A HA -0.190 4.131 4.320 0.001 0.000 0.217 119 A C 2.164 179.808 177.584 0.101 0.000 1.186 119 A CA 1.368 53.492 52.037 0.145 0.000 0.624 119 A CB -0.625 18.614 19.000 0.399 0.000 0.822 119 A HN 0.332 nan 8.150 nan 0.000 0.444 120 Q N -0.772 119.077 119.800 0.081 0.000 2.084 120 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 120 Q C 2.456 178.502 176.000 0.076 0.000 0.978 120 Q CA 1.338 57.163 55.803 0.035 0.000 0.844 120 Q CB -0.408 28.276 28.738 -0.090 0.000 0.898 120 Q HN 0.688 nan 8.270 nan 0.000 0.426 121 A N 1.303 124.174 122.820 0.085 0.000 1.940 121 A HA -0.224 4.097 4.320 0.001 0.000 0.219 121 A C 2.003 179.666 177.584 0.131 0.000 1.176 121 A CA 1.490 53.594 52.037 0.112 0.000 0.631 121 A CB -0.382 18.694 19.000 0.128 0.000 0.814 121 A HN 0.217 nan 8.150 nan 0.000 0.446 122 R N -1.357 119.210 120.500 0.112 0.000 2.090 122 R HA 0.015 4.356 4.340 0.001 0.000 0.228 122 R C 1.880 178.229 176.300 0.081 0.000 1.110 122 R CA 0.840 57.001 56.100 0.102 0.000 0.973 122 R CB -0.359 29.976 30.300 0.058 0.000 0.869 122 R HN 0.366 nan 8.270 nan 0.000 0.440 123 L N 1.210 122.478 121.223 0.074 0.000 2.042 123 L HA -0.164 4.177 4.340 0.001 0.000 0.210 123 L C 2.190 179.223 176.870 0.271 0.000 1.076 123 L CA 1.702 56.616 54.840 0.123 0.000 0.749 123 L CB -0.672 41.500 42.059 0.189 0.000 0.893 123 L HN 0.105 nan 8.230 nan 0.000 0.432 124 R N -1.536 119.120 120.500 0.259 0.000 2.081 124 R HA -0.197 4.144 4.340 0.001 0.000 0.235 124 R C 2.152 178.609 176.300 0.261 0.000 1.131 124 R CA 1.461 57.727 56.100 0.276 0.000 0.960 124 R CB -0.481 29.914 30.300 0.158 0.000 0.856 124 R HN 0.321 nan 8.270 nan 0.000 0.436 125 M N 0.729 120.464 119.600 0.226 0.000 2.106 125 M HA -0.229 4.251 4.480 0.001 0.000 0.259 125 M C 1.992 178.471 176.300 0.299 0.000 1.068 125 M CA 1.874 57.344 55.300 0.284 0.000 1.100 125 M CB -0.306 32.454 32.600 0.266 0.000 1.351 125 M HN 0.212 nan 8.290 nan 0.000 0.404 126 M N -1.071 118.626 119.600 0.162 0.000 2.086 126 M HA -0.251 4.230 4.480 0.001 0.000 0.261 126 M C 2.075 178.385 176.300 0.017 0.000 1.067 126 M CA 1.826 57.151 55.300 0.043 0.000 1.116 126 M CB -0.752 31.775 32.600 -0.122 0.000 1.348 126 M HN 0.189 nan 8.290 nan 0.000 0.407 127 Y N 0.643 121.014 120.300 0.118 0.000 2.097 127 Y HA -0.240 4.311 4.550 0.001 0.000 0.282 127 Y C 2.202 178.172 175.900 0.117 0.000 1.152 127 Y CA 1.637 59.799 58.100 0.103 0.000 1.136 127 Y CB -0.794 37.713 38.460 0.078 0.000 0.975 127 Y HN 0.135 nan 8.280 nan 0.000 0.498 128 L N -1.954 119.420 121.223 0.251 0.000 2.046 128 L HA -0.270 4.071 4.340 0.001 0.000 0.208 128 L C 2.035 178.918 176.870 0.021 0.000 1.077 128 L CA 1.539 56.442 54.840 0.104 0.000 0.747 128 L CB -0.721 41.345 42.059 0.011 0.000 0.896 128 L HN 0.229 nan 8.230 nan 0.000 0.432 129 Y N -0.710 119.668 120.300 0.130 0.000 2.395 129 Y HA -0.093 4.457 4.550 0.001 0.000 0.293 129 Y C 2.523 178.470 175.900 0.077 0.000 1.123 129 Y CA 0.759 58.916 58.100 0.095 0.000 1.227 129 Y CB -0.354 38.142 38.460 0.061 0.000 1.012 129 Y HN 0.116 nan 8.280 nan 0.000 0.552 130 A N -0.470 122.464 122.820 0.190 0.000 1.877 130 A HA -0.274 4.047 4.320 0.001 0.000 0.216 130 A C 1.994 179.648 177.584 0.115 0.000 1.186 130 A CA 1.788 53.891 52.037 0.109 0.000 0.620 130 A CB -1.308 17.727 19.000 0.058 0.000 0.822 130 A HN 0.583 nan 8.150 nan 0.000 0.443 131 Y N 0.498 120.843 120.300 0.076 0.000 2.145 131 Y HA -0.101 4.450 4.550 0.001 0.000 0.286 131 Y C 2.722 178.702 175.900 0.134 0.000 1.145 131 Y CA 1.489 59.660 58.100 0.118 0.000 1.148 131 Y CB -0.501 38.009 38.460 0.084 0.000 0.981 131 Y HN 0.322 nan 8.280 nan 0.000 0.507 132 A N 0.058 123.003 122.820 0.207 0.000 1.917 132 A HA -0.335 3.985 4.320 0.001 0.000 0.219 132 A C 2.236 179.830 177.584 0.016 0.000 1.182 132 A CA 2.184 54.275 52.037 0.089 0.000 0.633 132 A CB -1.021 17.948 19.000 -0.052 0.000 0.819 132 A HN 0.686 nan 8.150 nan 0.000 0.448 133 Q N -1.072 118.743 119.800 0.024 0.000 2.119 133 Q HA -0.182 4.159 4.340 0.001 0.000 0.201 133 Q C 2.206 178.127 176.000 -0.132 0.000 0.972 133 Q CA 1.305 57.098 55.803 -0.015 0.000 0.847 133 Q CB -0.120 28.632 28.738 0.023 0.000 0.903 133 Q HN 0.725 nan 8.270 nan 0.000 0.433 134 Q N -0.846 118.814 119.800 -0.233 0.000 2.170 134 Q HA -0.162 4.179 4.340 0.001 0.000 0.203 134 Q C 0.522 176.085 176.000 -0.730 0.000 0.976 134 Q CA 1.174 56.677 55.803 -0.500 0.000 0.858 134 Q CB 0.218 28.556 28.738 -0.666 0.000 0.907 134 Q HN 0.542 nan 8.270 nan 0.000 0.433 135 Y N -0.324 119.781 120.300 -0.325 0.000 2.641 135 Y HA 0.207 4.758 4.550 0.001 0.000 0.248 135 Y C 0.158 175.965 175.900 -0.155 0.000 1.170 135 Y CA -0.580 57.356 58.100 -0.274 0.000 1.201 135 Y CB 0.116 38.325 38.460 -0.419 0.000 1.232 135 Y HN 0.159 nan 8.280 nan 0.000 0.537 136 N N 2.021 120.696 118.700 -0.042 0.000 2.714 136 N HA -0.197 4.543 4.740 0.001 0.000 0.253 136 N C -0.862 174.624 175.510 -0.040 0.000 1.024 136 N CA -0.122 52.910 53.050 -0.029 0.000 0.726 136 N CB -0.154 38.314 38.487 -0.031 0.000 0.908 136 N HN 0.152 nan 8.380 nan 0.000 0.542 137 R N 0.792 121.276 120.500 -0.027 0.000 2.758 137 R HA 0.586 4.926 4.340 0.001 0.000 0.265 137 R C 0.641 176.850 176.300 -0.152 0.000 1.016 137 R CA -0.647 55.406 56.100 -0.078 0.000 1.040 137 R CB 0.754 31.090 30.300 0.060 0.000 1.152 137 R HN 0.369 nan 8.270 nan 0.000 0.503 138 I N -2.068 118.347 120.570 -0.257 0.000 2.525 138 I HA 0.452 4.622 4.170 0.001 0.000 0.301 138 I C -0.087 175.951 176.117 -0.132 0.000 0.992 138 I CA -1.281 59.845 61.300 -0.289 0.000 1.162 138 I CB 1.770 39.426 38.000 -0.573 0.000 1.332 138 I HN -0.047 nan 8.210 nan 0.000 0.458 139 V N 6.194 125.995 119.914 -0.189 0.000 2.432 139 V HA 0.297 4.417 4.120 0.001 0.000 0.271 139 V C 0.410 176.482 176.094 -0.038 0.000 1.046 139 V CA -0.285 61.906 62.300 -0.183 0.000 0.945 139 V CB 0.999 32.514 31.823 -0.514 0.000 0.992 139 V HN 0.505 nan 8.190 nan 0.000 0.471 140 I N 4.707 125.278 120.570 0.001 0.000 2.352 140 I HA 0.370 4.541 4.170 0.001 0.000 0.290 140 I C 1.106 177.226 176.117 0.005 0.000 1.036 140 I CA 0.283 61.587 61.300 0.006 0.000 1.336 140 I CB 0.885 38.858 38.000 -0.045 0.000 1.407 140 I HN 0.705 nan 8.210 nan 0.000 0.497 141 G N 2.885 111.701 108.800 0.027 0.000 2.400 141 G HA2 0.388 4.349 3.960 0.001 0.000 0.301 141 G HA3 0.388 4.349 3.960 0.001 0.000 0.301 141 G C 0.672 175.568 174.900 -0.006 0.000 1.154 141 G CA -0.331 44.782 45.100 0.021 0.000 0.852 141 G HN 0.693 nan 8.290 nan 0.000 0.511 142 T N -1.229 113.314 114.554 -0.018 0.000 3.092 142 T HA 0.143 4.494 4.350 0.001 0.000 0.258 142 T C 0.146 174.821 174.700 -0.041 0.000 1.031 142 T CA -0.287 61.790 62.100 -0.038 0.000 0.925 142 T CB -0.168 68.670 68.868 -0.050 0.000 1.036 142 T HN 0.407 nan 8.240 nan 0.000 0.544 143 D N 3.944 124.327 120.400 -0.028 0.000 2.531 143 D HA 0.226 4.867 4.640 0.001 0.000 0.239 143 D C 0.460 176.758 176.300 -0.002 0.000 1.144 143 D CA 0.287 54.292 54.000 0.008 0.000 0.869 143 D CB 0.332 41.133 40.800 0.001 0.000 1.160 143 D HN 0.672 nan 8.370 nan 0.000 0.484 144 N N 0.745 119.459 118.700 0.023 0.000 2.491 144 N HA 0.463 5.204 4.740 0.001 0.000 0.279 144 N C 0.622 176.197 175.510 0.108 0.000 1.236 144 N CA -0.778 52.270 53.050 -0.003 0.000 0.982 144 N CB 0.568 39.003 38.487 -0.087 0.000 1.194 144 N HN 0.238 nan 8.380 nan 0.000 0.582 145 A N -0.451 122.412 122.820 0.071 0.000 1.972 145 A HA -0.119 4.202 4.320 0.001 0.000 0.219 145 A C 1.958 179.727 177.584 0.308 0.000 1.169 145 A CA 1.337 53.479 52.037 0.176 0.000 0.635 145 A CB -1.363 17.681 19.000 0.074 0.000 0.810 145 A HN 0.789 nan 8.150 nan 0.000 0.446 146 C N -0.797 118.652 119.300 0.249 0.000 2.453 146 C HA -0.064 4.397 4.460 0.001 0.000 0.277 146 C C 2.593 177.831 174.990 0.413 0.000 1.262 146 C CA 1.028 60.248 59.018 0.336 0.000 1.718 146 C CB -1.358 26.627 27.740 0.408 0.000 2.031 146 C HN 0.694 nan 8.230 nan 0.000 0.480 147 E N -0.389 120.049 120.200 0.396 0.000 2.077 147 E HA -0.224 4.127 4.350 0.001 0.000 0.193 147 E C 2.029 178.984 176.600 0.592 0.000 0.989 147 E CA 1.269 57.944 56.400 0.458 0.000 0.800 147 E CB -0.242 29.671 29.700 0.356 0.000 0.746 147 E HN 0.823 nan 8.360 nan 0.000 0.452 148 W N 0.501 122.009 121.300 0.346 0.000 2.354 148 W HA -0.277 4.384 4.660 0.001 0.000 0.315 148 W C 1.954 178.724 176.519 0.418 0.000 1.206 148 W CA 1.404 58.972 57.345 0.372 0.000 1.290 148 W CB -0.460 29.125 29.460 0.208 0.000 1.152 148 W HN 0.129 nan 8.180 nan 0.000 0.489 149 Y N 0.884 121.416 120.300 0.387 0.000 2.181 149 Y HA -0.264 4.287 4.550 0.001 0.000 0.288 149 Y C 2.655 178.728 175.900 0.287 0.000 1.146 149 Y CA 2.426 60.710 58.100 0.306 0.000 1.164 149 Y CB -0.589 38.038 38.460 0.279 0.000 0.982 149 Y HN -0.203 nan 8.280 nan 0.000 0.515 150 M N -0.490 119.335 119.600 0.376 0.000 2.562 150 M HA 0.140 4.621 4.480 0.001 0.000 0.257 150 M C 1.616 178.048 176.300 0.220 0.000 1.099 150 M CA 1.129 56.603 55.300 0.290 0.000 1.099 150 M CB -1.487 31.233 32.600 0.199 0.000 1.427 150 M HN 0.472 nan 8.290 nan 0.000 0.489 151 G N 0.988 109.830 108.800 0.070 0.000 2.283 151 G HA2 -0.307 3.654 3.960 0.001 0.000 0.280 151 G HA3 -0.307 3.654 3.960 0.001 0.000 0.280 151 G C 0.040 174.860 174.900 -0.134 0.000 1.029 151 G CA 0.040 44.965 45.100 -0.291 0.000 0.840 151 G HN 0.697 nan 8.290 nan 0.000 0.505 152 Y N 0.286 120.681 120.300 0.157 0.000 2.667 152 Y HA 0.486 5.037 4.550 0.001 0.000 0.340 152 Y C 0.525 176.606 175.900 0.303 0.000 1.303 152 Y CA -1.169 57.091 58.100 0.266 0.000 1.769 152 Y CB -0.425 38.179 38.460 0.239 0.000 1.804 152 Y HN 0.397 nan 8.280 nan 0.000 0.451 153 F N -1.179 118.984 119.950 0.355 0.000 2.719 153 F HA 0.426 4.954 4.527 0.001 0.000 0.309 153 F C -1.429 174.452 175.800 0.136 0.000 1.138 153 F CA -1.311 56.803 58.000 0.192 0.000 0.943 153 F CB 0.673 39.764 39.000 0.151 0.000 1.304 153 F HN -0.266 nan 8.300 nan 0.000 0.445 154 T N 1.831 116.577 114.554 0.320 0.000 2.780 154 T HA 0.229 4.580 4.350 0.001 0.000 0.294 154 T C -0.321 174.511 174.700 0.220 0.000 0.949 154 T CA -0.558 61.647 62.100 0.175 0.000 1.074 154 T CB 0.779 69.748 68.868 0.168 0.000 0.910 154 T HN 0.725 nan 8.240 nan 0.000 0.501 155 K N 2.856 123.267 120.400 0.018 0.000 2.472 155 K HA 0.050 4.371 4.320 0.001 0.000 0.280 155 K C -0.220 176.291 176.600 -0.148 0.000 1.028 155 K CA 0.015 56.189 56.287 -0.188 0.000 1.045 155 K CB -0.165 32.085 32.500 -0.417 0.000 0.902 155 K HN 0.555 nan 8.250 nan 0.000 0.478 156 F N 0.681 120.740 119.950 0.181 0.000 2.914 156 F HA -0.264 4.264 4.527 0.001 0.000 0.304 156 F C 0.861 176.736 175.800 0.125 0.000 0.712 156 F CA 0.990 59.063 58.000 0.121 0.000 1.211 156 F CB -2.062 36.980 39.000 0.070 0.000 1.515 156 F HN 0.752 nan 8.300 nan 0.000 0.350 157 G N 0.494 109.455 108.800 0.268 0.000 3.157 157 G HA2 0.239 4.200 3.960 0.001 0.000 0.206 157 G HA3 0.239 4.200 3.960 0.001 0.000 0.206 157 G C 0.944 175.977 174.900 0.221 0.000 1.903 157 G CA 0.377 45.611 45.100 0.224 0.000 0.771 157 G HN 0.285 nan 8.290 nan 0.000 0.750 158 D N 0.626 121.149 120.400 0.204 0.000 2.310 158 D HA 0.007 4.647 4.640 0.001 0.000 0.212 158 D C 2.070 178.459 176.300 0.148 0.000 0.965 158 D CA 1.049 55.150 54.000 0.169 0.000 0.879 158 D CB -0.701 40.183 40.800 0.139 0.000 0.921 158 D HN 0.394 nan 8.370 nan 0.000 0.510 159 G N 0.162 109.090 108.800 0.212 0.000 2.679 159 G HA2 0.188 4.149 3.960 0.001 0.000 0.212 159 G HA3 0.188 4.149 3.960 0.001 0.000 0.212 159 G C 0.693 175.655 174.900 0.103 0.000 1.137 159 G CA 0.328 45.447 45.100 0.032 0.000 0.787 159 G HN 0.527 nan 8.290 nan 0.000 0.534 160 A N 0.136 123.081 122.820 0.209 0.000 2.260 160 A HA 0.849 5.170 4.320 0.001 0.000 0.312 160 A C 0.142 177.917 177.584 0.317 0.000 1.321 160 A CA 0.300 52.504 52.037 0.278 0.000 0.928 160 A CB 0.562 19.757 19.000 0.325 0.000 1.158 160 A HN 1.083 nan 8.150 nan 0.000 0.542 161 A N 1.909 124.905 122.820 0.293 0.000 2.581 161 A HA 0.680 5.001 4.320 0.001 0.000 0.290 161 A C -0.271 177.487 177.584 0.290 0.000 1.119 161 A CA -0.447 51.766 52.037 0.293 0.000 0.670 161 A CB 0.561 19.651 19.000 0.150 0.000 1.280 161 A HN 0.490 nan 8.150 nan 0.000 0.425 162 D N -0.506 120.033 120.400 0.231 0.000 2.301 162 D HA 0.226 4.867 4.640 0.001 0.000 0.206 162 D C -0.005 176.406 176.300 0.186 0.000 0.979 162 D CA 1.323 55.457 54.000 0.223 0.000 0.874 162 D CB 0.736 41.592 40.800 0.094 0.000 0.968 162 D HN 0.417 nan 8.370 nan 0.000 0.510 163 I N 0.313 120.963 120.570 0.133 0.000 2.722 163 I HA 0.196 4.366 4.170 0.001 0.000 0.292 163 I C -1.760 174.447 176.117 0.150 0.000 1.267 163 I CA -0.589 60.802 61.300 0.152 0.000 1.036 163 I CB 2.020 40.059 38.000 0.066 0.000 1.281 163 I HN -0.301 nan 8.210 nan 0.000 0.423 164 L N 9.236 130.585 121.223 0.209 0.000 2.495 164 L HA 0.417 4.758 4.340 0.001 0.000 0.248 164 L C -1.734 175.201 176.870 0.108 0.000 1.229 164 L CA -1.204 53.688 54.840 0.086 0.000 0.942 164 L CB 1.007 43.031 42.059 -0.058 0.000 1.242 164 L HN 0.461 nan 8.230 nan 0.000 0.484 165 P HA -0.125 nan 4.420 nan 0.000 0.220 165 P C 1.149 178.454 177.300 0.008 0.000 1.148 165 P CA 1.144 64.339 63.100 0.158 0.000 0.803 165 P CB 0.501 32.317 31.700 0.193 0.000 0.782 166 L N -1.136 120.077 121.223 -0.015 0.000 2.607 166 L HA 0.128 4.469 4.340 0.001 0.000 0.228 166 L C 2.319 179.140 176.870 -0.082 0.000 1.123 166 L CA -0.034 54.784 54.840 -0.037 0.000 0.890 166 L CB -0.182 41.843 42.059 -0.057 0.000 1.103 166 L HN -0.192 nan 8.230 nan 0.000 0.468 167 V N 0.769 120.607 119.914 -0.126 0.000 2.913 167 V HA -0.185 3.935 4.120 0.001 0.000 0.260 167 V C 1.484 177.482 176.094 -0.160 0.000 1.098 167 V CA 1.833 64.022 62.300 -0.186 0.000 1.121 167 V CB -0.391 31.206 31.823 -0.377 0.000 0.714 167 V HN 0.610 nan 8.190 nan 0.000 0.487 168 N N -0.697 117.923 118.700 -0.133 0.000 2.336 168 N HA 0.231 4.971 4.740 0.001 0.000 0.189 168 N C -0.031 175.396 175.510 -0.138 0.000 1.113 168 N CA -0.156 52.831 53.050 -0.104 0.000 0.858 168 N CB 0.264 38.707 38.487 -0.074 0.000 0.970 168 N HN 0.363 nan 8.380 nan 0.000 0.471 169 L N 1.532 122.656 121.223 -0.165 0.000 2.292 169 L HA 0.276 4.617 4.340 0.001 0.000 0.284 169 L C 0.408 177.151 176.870 -0.212 0.000 1.065 169 L CA -0.598 54.079 54.840 -0.271 0.000 0.806 169 L CB 1.077 42.965 42.059 -0.286 0.000 1.175 169 L HN -0.034 nan 8.230 nan 0.000 0.431 170 K N 1.595 121.838 120.400 -0.262 0.000 2.380 170 K HA -0.044 4.277 4.320 0.001 0.000 0.267 170 K C 0.781 177.260 176.600 -0.202 0.000 0.990 170 K CA -0.190 55.987 56.287 -0.183 0.000 0.946 170 K CB 0.852 33.235 32.500 -0.194 0.000 0.937 170 K HN 0.313 nan 8.250 nan 0.000 0.491 171 K N 1.385 121.701 120.400 -0.141 0.000 2.103 171 K HA -0.168 4.153 4.320 0.001 0.000 0.207 171 K C 1.890 178.431 176.600 -0.098 0.000 1.048 171 K CA 2.126 58.275 56.287 -0.230 0.000 0.930 171 K CB -0.226 32.075 32.500 -0.331 0.000 0.716 171 K HN 0.633 nan 8.250 nan 0.000 0.444 172 S N -0.190 115.499 115.700 -0.018 0.000 2.402 172 S HA -0.173 4.298 4.470 0.001 0.000 0.229 172 S C 1.907 176.481 174.600 -0.044 0.000 1.021 172 S CA 0.897 59.134 58.200 0.061 0.000 0.974 172 S CB -0.333 62.872 63.200 0.009 0.000 0.800 172 S HN 0.430 nan 8.310 nan 0.000 0.484 173 Q N 0.639 120.278 119.800 -0.268 0.000 2.123 173 Q HA 0.028 4.369 4.340 0.001 0.000 0.199 173 Q C 2.336 178.196 176.000 -0.233 0.000 0.966 173 Q CA 1.319 56.815 55.803 -0.511 0.000 0.845 173 Q CB -0.441 27.619 28.738 -1.130 0.000 0.907 173 Q HN 0.490 nan 8.270 nan 0.000 0.439 174 V N 0.480 120.251 119.914 -0.238 0.000 2.255 174 V HA -0.261 3.860 4.120 0.001 0.000 0.247 174 V C 1.881 177.871 176.094 -0.174 0.000 1.051 174 V CA 1.822 63.983 62.300 -0.231 0.000 1.018 174 V CB -0.628 30.971 31.823 -0.372 0.000 0.641 174 V HN 0.250 nan 8.190 nan 0.000 0.445 175 F N 0.617 120.518 119.950 -0.081 0.000 2.126 175 F HA -0.175 4.353 4.527 0.001 0.000 0.299 175 F C 2.496 178.305 175.800 0.014 0.000 1.096 175 F CA 1.844 59.818 58.000 -0.043 0.000 1.255 175 F CB -0.640 38.325 39.000 -0.058 0.000 0.997 175 F HN 0.214 nan 8.300 nan 0.000 0.479 176 E N 0.135 120.465 120.200 0.217 0.000 2.085 176 E HA -0.220 4.131 4.350 0.001 0.000 0.194 176 E C 2.350 179.092 176.600 0.237 0.000 0.994 176 E CA 1.275 57.808 56.400 0.222 0.000 0.801 176 E CB -0.428 29.444 29.700 0.286 0.000 0.743 176 E HN 0.391 nan 8.360 nan 0.000 0.453 177 L N 0.284 121.648 121.223 0.236 0.000 2.046 177 L HA -0.148 4.193 4.340 0.001 0.000 0.208 177 L C 2.601 179.581 176.870 0.183 0.000 1.077 177 L CA 1.221 56.200 54.840 0.232 0.000 0.747 177 L CB -0.781 41.398 42.059 0.199 0.000 0.896 177 L HN 0.254 nan 8.230 nan 0.000 0.432 178 G N -0.013 108.854 108.800 0.112 0.000 2.476 178 G HA2 -0.334 3.627 3.960 0.001 0.000 0.218 178 G HA3 -0.334 3.627 3.960 0.001 0.000 0.218 178 G C 1.675 176.631 174.900 0.093 0.000 1.164 178 G CA 1.047 46.194 45.100 0.079 0.000 0.768 178 G HN 0.302 nan 8.290 nan 0.000 0.560 179 K N -0.695 119.784 120.400 0.132 0.000 2.002 179 K HA -0.175 4.146 4.320 0.001 0.000 0.209 179 K C 2.228 178.885 176.600 0.095 0.000 1.048 179 K CA 1.330 57.679 56.287 0.104 0.000 0.930 179 K CB -0.438 32.130 32.500 0.114 0.000 0.714 179 K HN 0.308 nan 8.250 nan 0.000 0.438 180 Y N 1.510 121.833 120.300 0.038 0.000 2.151 180 Y HA -0.188 4.363 4.550 0.001 0.000 0.284 180 Y C 1.494 177.400 175.900 0.010 0.000 1.166 180 Y CA 1.654 59.766 58.100 0.020 0.000 1.163 180 Y CB -0.101 38.371 38.460 0.020 0.000 0.974 180 Y HN 0.062 nan 8.280 nan 0.000 0.511 181 L N 0.431 121.601 121.223 -0.089 0.000 2.612 181 L HA 0.019 4.360 4.340 0.001 0.000 0.230 181 L C 0.011 176.802 176.870 -0.132 0.000 1.140 181 L CA 0.495 55.239 54.840 -0.159 0.000 0.896 181 L CB -0.371 41.680 42.059 -0.013 0.000 1.065 181 L HN 0.117 nan 8.230 nan 0.000 0.447 182 D N -0.004 120.330 120.400 -0.110 0.000 2.708 182 D HA -0.148 4.493 4.640 0.001 0.000 0.236 182 D C 0.177 176.446 176.300 -0.052 0.000 1.146 182 D CA 0.381 54.335 54.000 -0.077 0.000 0.662 182 D CB -1.336 39.406 40.800 -0.097 0.000 1.059 182 D HN 0.012 nan 8.370 nan 0.000 0.428 183 V N 0.595 120.491 119.914 -0.031 0.000 2.673 183 V HA 0.025 4.146 4.120 0.001 0.000 0.303 183 V C -1.427 174.656 176.094 -0.018 0.000 1.046 183 V CA -0.604 61.681 62.300 -0.025 0.000 1.126 183 V CB 0.378 32.196 31.823 -0.008 0.000 0.934 183 V HN 0.034 nan 8.190 nan 0.000 0.487 184 P HA -0.063 nan 4.420 nan 0.000 0.263 184 P C 0.769 178.065 177.300 -0.007 0.000 1.168 184 P CA 0.343 63.428 63.100 -0.024 0.000 0.759 184 P CB 0.377 32.056 31.700 -0.034 0.000 0.782 185 K N 3.784 124.179 120.400 -0.008 0.000 2.089 185 K HA -0.315 4.005 4.320 0.001 0.000 0.210 185 K C 1.641 178.243 176.600 0.004 0.000 1.048 185 K CA 2.154 58.441 56.287 -0.000 0.000 0.926 185 K CB -0.277 32.219 32.500 -0.008 0.000 0.714 185 K HN 0.290 nan 8.250 nan 0.000 0.448 186 N N 0.417 119.115 118.700 -0.003 0.000 2.309 186 N HA -0.073 4.668 4.740 0.001 0.000 0.182 186 N C 1.498 177.017 175.510 0.014 0.000 1.018 186 N CA 0.997 54.047 53.050 -0.001 0.000 0.876 186 N CB 0.029 38.510 38.487 -0.010 0.000 0.972 186 N HN 0.278 nan 8.380 nan 0.000 0.434 187 I N -0.244 120.336 120.570 0.017 0.000 2.353 187 I HA -0.192 3.979 4.170 0.001 0.000 0.248 187 I C 1.731 177.918 176.117 0.116 0.000 1.119 187 I CA 0.626 61.947 61.300 0.036 0.000 1.417 187 I CB -0.159 37.842 38.000 0.003 0.000 1.078 187 I HN 0.159 nan 8.210 nan 0.000 0.421 188 L N 0.359 121.653 121.223 0.119 0.000 2.093 188 L HA -0.200 4.141 4.340 0.001 0.000 0.208 188 L C 1.650 178.568 176.870 0.079 0.000 1.085 188 L CA 1.203 56.158 54.840 0.192 0.000 0.755 188 L CB -0.495 41.627 42.059 0.105 0.000 0.904 188 L HN 0.257 nan 8.230 nan 0.000 0.435 189 D N -0.460 119.954 120.400 0.024 0.000 2.366 189 D HA 0.004 4.645 4.640 0.001 0.000 0.205 189 D C 0.714 177.007 176.300 -0.012 0.000 1.022 189 D CA 0.287 54.265 54.000 -0.036 0.000 0.868 189 D CB 0.153 40.934 40.800 -0.031 0.000 0.953 189 D HN 0.404 nan 8.370 nan 0.000 0.514 190 K N 0.563 120.985 120.400 0.036 0.000 2.219 190 K HA 0.513 4.834 4.320 0.001 0.000 0.258 190 K C 0.032 176.672 176.600 0.066 0.000 1.008 190 K CA -0.669 55.641 56.287 0.038 0.000 0.928 190 K CB 1.056 33.575 32.500 0.032 0.000 0.983 190 K HN -0.187 nan 8.250 nan 0.000 0.484 191 A N 2.800 125.651 122.820 0.051 0.000 2.450 191 A HA 0.251 4.572 4.320 0.001 0.000 0.255 191 A C -2.117 175.522 177.584 0.091 0.000 1.096 191 A CA -1.368 50.714 52.037 0.075 0.000 0.778 191 A CB -0.571 18.459 19.000 0.050 0.000 1.031 191 A HN 0.604 nan 8.150 nan 0.000 0.494 192 P HA 0.187 nan 4.420 nan 0.000 0.264 192 P C -0.290 177.048 177.300 0.063 0.000 1.183 192 P CA 0.548 63.714 63.100 0.110 0.000 0.763 192 P CB 0.750 32.570 31.700 0.201 0.000 0.807 193 S N 1.654 117.343 115.700 -0.018 0.000 2.535 193 S HA 0.558 5.029 4.470 0.001 0.000 0.272 193 S C 0.504 175.030 174.600 -0.123 0.000 1.149 193 S CA -0.134 58.022 58.200 -0.073 0.000 0.888 193 S CB 0.969 64.119 63.200 -0.084 0.000 1.110 193 S HN 0.296 nan 8.310 nan 0.000 0.463 194 A N 2.301 125.025 122.820 -0.161 0.000 2.167 194 A HA 0.479 4.800 4.320 0.001 0.000 0.214 194 A C 1.668 179.174 177.584 -0.129 0.000 1.151 194 A CA 0.993 52.939 52.037 -0.152 0.000 0.735 194 A CB -1.186 17.747 19.000 -0.112 0.000 0.802 194 A HN 2.323 nan 8.150 nan 0.000 0.467 195 G N -1.060 107.639 108.800 -0.168 0.000 2.143 195 G HA2 -0.243 3.718 3.960 0.001 0.000 0.248 195 G HA3 -0.243 3.718 3.960 0.001 0.000 0.248 195 G C 0.719 175.552 174.900 -0.111 0.000 0.991 195 G CA 0.428 45.451 45.100 -0.129 0.000 0.689 195 G HN 0.447 nan 8.290 nan 0.000 0.522 196 L N -1.824 119.285 121.223 -0.191 0.000 2.291 196 L HA 0.270 4.611 4.340 0.001 0.000 0.214 196 L C 1.290 178.284 176.870 0.207 0.000 1.120 196 L CA 1.834 56.658 54.840 -0.026 0.000 0.799 196 L CB -0.184 41.880 42.059 0.008 0.000 0.925 196 L HN 0.688 nan 8.230 nan 0.000 0.446 197 W N -2.269 119.058 121.300 0.045 0.000 3.059 197 W HA 0.332 4.992 4.660 0.001 0.000 0.329 197 W C -0.702 175.842 176.519 0.041 0.000 1.246 197 W CA -1.172 56.197 57.345 0.040 0.000 1.190 197 W CB 0.206 29.691 29.460 0.042 0.000 1.423 197 W HN -0.302 nan 8.180 nan 0.000 0.571 198 Q N 1.499 121.472 119.800 0.287 0.000 2.289 198 Q HA 0.402 4.742 4.340 0.001 0.000 0.273 198 Q C 1.235 177.361 176.000 0.210 0.000 1.029 198 Q CA 2.206 58.111 55.803 0.170 0.000 0.896 198 Q CB 0.509 29.338 28.738 0.151 0.000 1.182 198 Q HN 1.441 nan 8.270 nan 0.000 0.385 199 G N 2.651 111.505 108.800 0.090 0.000 2.199 199 G HA2 -0.355 3.606 3.960 0.001 0.000 0.254 199 G HA3 -0.355 3.606 3.960 0.001 0.000 0.254 199 G C 0.067 174.994 174.900 0.046 0.000 0.982 199 G CA 0.350 45.509 45.100 0.098 0.000 0.632 199 G HN 0.700 nan 8.290 nan 0.000 0.529 200 Q N 1.541 121.222 119.800 -0.199 0.000 2.286 200 Q HA 0.433 4.774 4.340 0.001 0.000 0.290 200 Q C 0.360 176.238 176.000 -0.203 0.000 1.049 200 Q CA 1.083 56.615 55.803 -0.452 0.000 0.923 200 Q CB 0.251 28.163 28.738 -1.377 0.000 1.183 200 Q HN 0.660 nan 8.270 nan 0.000 0.383 201 T N 0.533 115.040 114.554 -0.079 0.000 2.893 201 T HA 0.210 4.560 4.350 0.001 0.000 0.293 201 T C 0.131 174.851 174.700 0.033 0.000 1.027 201 T CA -0.906 61.187 62.100 -0.012 0.000 0.988 201 T CB 1.427 70.312 68.868 0.029 0.000 1.043 201 T HN 0.520 nan 8.240 nan 0.000 0.461 202 D N 1.344 121.794 120.400 0.083 0.000 2.133 202 D HA -0.127 4.513 4.640 0.001 0.000 0.195 202 D C 1.775 178.077 176.300 0.003 0.000 0.997 202 D CA 1.637 55.740 54.000 0.172 0.000 0.840 202 D CB 0.085 41.019 40.800 0.224 0.000 0.947 202 D HN 0.822 nan 8.370 nan 0.000 0.452 203 E N 0.144 120.315 120.200 -0.049 0.000 2.106 203 E HA -0.134 4.217 4.350 0.001 0.000 0.192 203 E C 1.484 178.033 176.600 -0.085 0.000 0.984 203 E CA 0.764 57.079 56.400 -0.141 0.000 0.806 203 E CB 0.038 29.686 29.700 -0.088 0.000 0.750 203 E HN 0.260 nan 8.360 nan 0.000 0.458 204 D N 0.678 121.072 120.400 -0.010 0.000 2.144 204 D HA -0.147 4.494 4.640 0.001 0.000 0.200 204 D C 1.844 178.174 176.300 0.050 0.000 0.978 204 D CA 0.986 55.004 54.000 0.030 0.000 0.833 204 D CB -0.038 40.812 40.800 0.082 0.000 0.961 204 D HN 0.081 nan 8.370 nan 0.000 0.470 205 E N -0.122 120.114 120.200 0.060 0.000 2.046 205 E HA -0.011 4.339 4.350 0.001 0.000 0.190 205 E C 2.109 178.745 176.600 0.060 0.000 0.982 205 E CA 0.761 57.231 56.400 0.117 0.000 0.800 205 E CB 0.008 29.803 29.700 0.157 0.000 0.756 205 E HN 0.191 nan 8.360 nan 0.000 0.449 206 M N -1.459 117.990 119.600 -0.252 0.000 2.319 206 M HA 0.081 4.561 4.480 0.001 0.000 0.265 206 M C 1.360 177.489 176.300 -0.285 0.000 1.068 206 M CA 1.024 55.933 55.300 -0.651 0.000 1.118 206 M CB 0.193 32.218 32.600 -0.959 0.000 1.395 206 M HN 0.344 nan 8.290 nan 0.000 0.435 207 G N 1.326 110.038 108.800 -0.147 0.000 2.153 207 G HA2 -0.211 3.750 3.960 0.001 0.000 0.252 207 G HA3 -0.211 3.750 3.960 0.001 0.000 0.252 207 G C -0.148 174.673 174.900 -0.131 0.000 0.994 207 G CA 0.346 45.393 45.100 -0.089 0.000 0.698 207 G HN 0.448 nan 8.290 nan 0.000 0.521 208 V N -0.097 119.691 119.914 -0.210 0.000 3.012 208 V HA 0.851 4.972 4.120 0.001 0.000 0.307 208 V C 0.444 176.393 176.094 -0.241 0.000 1.166 208 V CA 0.497 62.677 62.300 -0.200 0.000 0.974 208 V CB 2.248 33.937 31.823 -0.224 0.000 1.040 208 V HN 1.159 nan 8.190 nan 0.000 0.428 209 T N 2.209 116.663 114.554 -0.167 0.000 2.874 209 T HA 0.371 4.722 4.350 0.001 0.000 0.281 209 T C 0.757 175.359 174.700 -0.163 0.000 0.994 209 T CA 0.172 62.183 62.100 -0.149 0.000 1.015 209 T CB 0.826 69.668 68.868 -0.043 0.000 1.028 209 T HN 0.605 nan 8.240 nan 0.000 0.523 210 Y N 0.173 120.471 120.300 -0.003 0.000 2.274 210 Y HA -0.129 4.421 4.550 0.001 0.000 0.290 210 Y C 3.017 178.924 175.900 0.012 0.000 1.145 210 Y CA 1.409 59.519 58.100 0.016 0.000 1.203 210 Y CB -0.197 38.299 38.460 0.060 0.000 0.984 210 Y HN 0.635 nan 8.280 nan 0.000 0.533 211 Q N 0.833 120.718 119.800 0.143 0.000 2.124 211 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 211 Q C 1.684 177.714 176.000 0.051 0.000 0.977 211 Q CA 1.878 57.729 55.803 0.079 0.000 0.850 211 Q CB -0.115 28.649 28.738 0.043 0.000 0.901 211 Q HN 0.516 nan 8.270 nan 0.000 0.429 212 E N -0.466 119.749 120.200 0.025 0.000 2.072 212 E HA -0.133 4.218 4.350 0.001 0.000 0.191 212 E C 2.000 178.626 176.600 0.042 0.000 0.985 212 E CA 1.289 57.699 56.400 0.016 0.000 0.801 212 E CB -0.159 29.525 29.700 -0.026 0.000 0.750 212 E HN 0.419 nan 8.360 nan 0.000 0.452 213 I N 1.569 122.153 120.570 0.023 0.000 2.226 213 I HA -0.264 3.907 4.170 0.001 0.000 0.245 213 I C 1.845 178.029 176.117 0.112 0.000 1.100 213 I CA 1.013 62.350 61.300 0.062 0.000 1.374 213 I CB -0.274 37.756 38.000 0.050 0.000 1.057 213 I HN 0.009 nan 8.210 nan 0.000 0.413 214 D N 0.922 121.379 120.400 0.095 0.000 2.117 214 D HA -0.170 4.471 4.640 0.001 0.000 0.197 214 D C 1.822 178.130 176.300 0.014 0.000 0.987 214 D CA 1.269 55.296 54.000 0.045 0.000 0.829 214 D CB -0.332 40.488 40.800 0.034 0.000 0.961 214 D HN 0.274 nan 8.370 nan 0.000 0.460 215 D N -0.382 120.038 120.400 0.034 0.000 2.117 215 D HA -0.133 4.507 4.640 0.001 0.000 0.197 215 D C 1.819 178.126 176.300 0.010 0.000 0.987 215 D CA 0.346 54.354 54.000 0.014 0.000 0.829 215 D CB -0.491 40.325 40.800 0.026 0.000 0.961 215 D HN 0.176 nan 8.370 nan 0.000 0.460 216 F N 1.480 121.377 119.950 -0.089 0.000 2.065 216 F HA -0.190 4.338 4.527 0.001 0.000 0.298 216 F C 2.096 177.790 175.800 -0.177 0.000 1.112 216 F CA 1.324 59.248 58.000 -0.127 0.000 1.212 216 F CB -0.383 38.531 39.000 -0.144 0.000 0.975 216 F HN -0.103 nan 8.300 nan 0.000 0.476 217 L N -0.082 121.038 121.223 -0.173 0.000 2.127 217 L HA -0.248 4.093 4.340 0.001 0.000 0.211 217 L C 1.685 178.396 176.870 -0.265 0.000 1.089 217 L CA 1.470 56.139 54.840 -0.286 0.000 0.757 217 L CB -0.816 41.167 42.059 -0.127 0.000 0.899 217 L HN 0.113 nan 8.230 nan 0.000 0.434 218 D N 0.064 120.351 120.400 -0.188 0.000 2.363 218 D HA 0.048 4.689 4.640 0.001 0.000 0.226 218 D C 1.400 177.598 176.300 -0.170 0.000 1.020 218 D CA 0.956 54.866 54.000 -0.151 0.000 0.892 218 D CB 0.182 40.923 40.800 -0.098 0.000 0.900 218 D HN 0.367 nan 8.370 nan 0.000 0.531 219 G N 1.371 110.018 108.800 -0.255 0.000 2.256 219 G HA2 -0.304 3.657 3.960 0.001 0.000 0.272 219 G HA3 -0.304 3.657 3.960 0.001 0.000 0.272 219 G C 0.089 174.912 174.900 -0.128 0.000 1.076 219 G CA 0.096 45.061 45.100 -0.226 0.000 0.882 219 G HN 0.286 nan 8.290 nan 0.000 0.497 220 K N -0.720 119.622 120.400 -0.098 0.000 2.238 220 K HA 0.548 4.869 4.320 0.001 0.000 0.239 220 K C 0.410 177.008 176.600 -0.003 0.000 0.987 220 K CA -0.973 55.290 56.287 -0.041 0.000 0.857 220 K CB 1.321 33.804 32.500 -0.028 0.000 1.154 220 K HN 0.260 nan 8.250 nan 0.000 0.439 221 Q N 1.449 121.253 119.800 0.008 0.000 2.337 221 Q HA 0.228 4.569 4.340 0.001 0.000 0.270 221 Q C -0.692 175.334 176.000 0.044 0.000 1.002 221 Q CA -0.301 55.519 55.803 0.029 0.000 0.888 221 Q CB 0.765 29.513 28.738 0.017 0.000 1.222 221 Q HN 0.448 nan 8.270 nan 0.000 0.400 222 V N 0.739 120.693 119.914 0.066 0.000 3.126 222 V HA 0.788 4.909 4.120 0.001 0.000 0.314 222 V C -0.274 175.839 176.094 0.032 0.000 1.138 222 V CA -0.453 61.877 62.300 0.051 0.000 1.034 222 V CB 1.458 33.321 31.823 0.067 0.000 1.075 222 V HN 1.006 nan 8.190 nan 0.000 0.442 223 S N 1.171 116.879 115.700 0.013 0.000 2.600 223 S HA 0.566 5.037 4.470 0.001 0.000 0.265 223 S C 1.411 176.013 174.600 0.003 0.000 1.325 223 S CA 0.118 58.321 58.200 0.005 0.000 1.002 223 S CB 1.073 64.270 63.200 -0.005 0.000 0.921 223 S HN 2.015 nan 8.310 nan 0.000 0.554 224 A N 2.142 124.964 122.820 0.004 0.000 1.908 224 A HA -0.179 4.142 4.320 0.001 0.000 0.218 224 A C 2.181 179.759 177.584 -0.009 0.000 1.181 224 A CA 1.970 54.009 52.037 0.003 0.000 0.627 224 A CB -1.065 17.938 19.000 0.005 0.000 0.818 224 A HN 1.038 nan 8.150 nan 0.000 0.445 225 K N -0.455 119.935 120.400 -0.016 0.000 2.057 225 K HA 0.134 4.454 4.320 0.001 0.000 0.206 225 K C 2.063 178.640 176.600 -0.038 0.000 1.050 225 K CA 1.325 57.596 56.287 -0.026 0.000 0.935 225 K CB -0.555 31.928 32.500 -0.029 0.000 0.715 225 K HN 0.240 nan 8.250 nan 0.000 0.439 226 A N 1.854 124.648 122.820 -0.044 0.000 1.883 226 A HA -0.147 4.174 4.320 0.001 0.000 0.217 226 A C 2.219 179.745 177.584 -0.098 0.000 1.186 226 A CA 1.570 53.564 52.037 -0.072 0.000 0.624 226 A CB -0.726 18.238 19.000 -0.058 0.000 0.822 226 A HN 0.347 nan 8.150 nan 0.000 0.444 227 L N -0.099 121.079 121.223 -0.075 0.000 2.083 227 L HA -0.138 4.202 4.340 0.001 0.000 0.209 227 L C 2.351 179.180 176.870 -0.070 0.000 1.083 227 L CA 2.449 57.225 54.840 -0.107 0.000 0.752 227 L CB -0.579 41.469 42.059 -0.019 0.000 0.899 227 L HN 0.546 nan 8.230 nan 0.000 0.433 228 E N -0.382 119.806 120.200 -0.019 0.000 2.077 228 E HA -0.221 4.130 4.350 0.001 0.000 0.193 228 E C 2.203 178.848 176.600 0.074 0.000 0.989 228 E CA 0.988 57.402 56.400 0.023 0.000 0.800 228 E CB 0.036 29.738 29.700 0.003 0.000 0.746 228 E HN 0.396 nan 8.360 nan 0.000 0.452 229 R N 0.249 120.775 120.500 0.042 0.000 2.073 229 R HA -0.009 4.332 4.340 0.001 0.000 0.229 229 R C 2.640 179.045 176.300 0.175 0.000 1.120 229 R CA 0.702 56.883 56.100 0.135 0.000 0.967 229 R CB -0.805 29.501 30.300 0.010 0.000 0.862 229 R HN 0.313 nan 8.270 nan 0.000 0.436 230 I N 1.296 121.845 120.570 -0.034 0.000 2.127 230 I HA -0.342 3.829 4.170 0.001 0.000 0.241 230 I C 1.827 177.977 176.117 0.055 0.000 1.075 230 I CA 1.652 62.891 61.300 -0.101 0.000 1.334 230 I CB -0.433 37.270 38.000 -0.494 0.000 1.040 230 I HN 0.279 nan 8.210 nan 0.000 0.405 231 N N 0.214 118.929 118.700 0.025 0.000 2.084 231 N HA -0.226 4.515 4.740 0.001 0.000 0.190 231 N C 1.930 177.533 175.510 0.154 0.000 1.030 231 N CA 1.201 54.316 53.050 0.109 0.000 0.849 231 N CB -0.257 38.286 38.487 0.093 0.000 1.012 231 N HN 0.204 nan 8.380 nan 0.000 0.423 232 F N 0.660 120.645 119.950 0.058 0.000 2.065 232 F HA -0.237 4.291 4.527 0.001 0.000 0.298 232 F C 1.693 177.480 175.800 -0.021 0.000 1.112 232 F CA 1.566 59.577 58.000 0.018 0.000 1.212 232 F CB -0.242 38.782 39.000 0.039 0.000 0.975 232 F HN 0.097 nan 8.300 nan 0.000 0.476 233 W N -0.361 120.910 121.300 -0.048 0.000 2.358 233 W HA -0.170 4.490 4.660 0.001 0.000 0.303 233 W C 2.726 179.053 176.519 -0.319 0.000 1.208 233 W CA 2.062 59.291 57.345 -0.193 0.000 1.274 233 W CB -1.247 28.172 29.460 -0.068 0.000 1.138 233 W HN 0.217 nan 8.180 nan 0.000 0.515 234 H N 0.033 119.026 119.070 -0.129 0.000 2.357 234 H HA -0.161 4.396 4.556 0.001 0.000 0.301 234 H C 2.171 177.100 175.328 -0.666 0.000 1.082 234 H CA 2.184 57.966 56.048 -0.444 0.000 1.342 234 H CB -0.592 28.866 29.762 -0.506 0.000 1.389 234 H HN 0.051 nan 8.280 nan 0.000 0.511 235 N N 0.931 119.346 118.700 -0.474 0.000 2.084 235 N HA -0.190 4.551 4.740 0.001 0.000 0.190 235 N C 1.888 177.043 175.510 -0.592 0.000 1.030 235 N CA 1.578 54.329 53.050 -0.499 0.000 0.849 235 N CB -0.117 38.259 38.487 -0.185 0.000 1.012 235 N HN 0.601 nan 8.380 nan 0.000 0.423 236 R N 0.444 120.579 120.500 -0.609 0.000 2.339 236 R HA 0.071 4.412 4.340 0.001 0.000 0.199 236 R C 1.077 177.066 176.300 -0.517 0.000 1.018 236 R CA 1.182 56.948 56.100 -0.557 0.000 1.036 236 R CB -0.151 29.716 30.300 -0.720 0.000 0.899 236 R HN 0.179 nan 8.270 nan 0.000 0.473 237 S N -1.047 114.268 115.700 -0.642 0.000 2.650 237 S HA 0.167 4.638 4.470 0.001 0.000 0.240 237 S C 0.802 175.035 174.600 -0.612 0.000 1.007 237 S CA -0.755 57.091 58.200 -0.589 0.000 0.984 237 S CB -0.186 62.666 63.200 -0.579 0.000 0.910 237 S HN 0.273 nan 8.310 nan 0.000 0.509 238 H N 2.385 121.115 119.070 -0.566 0.000 2.353 238 H HA -0.115 4.442 4.556 0.001 0.000 0.298 238 H C 1.498 176.548 175.328 -0.463 0.000 1.103 238 H CA 2.241 57.945 56.048 -0.574 0.000 1.293 238 H CB -0.489 28.914 29.762 -0.598 0.000 1.372 238 H HN 0.695 nan 8.280 nan 0.000 0.501 239 H N 0.269 119.275 119.070 -0.106 0.000 2.495 239 H HA 0.005 4.562 4.556 0.001 0.000 0.287 239 H C 2.176 177.430 175.328 -0.123 0.000 1.033 239 H CA 0.513 56.507 56.048 -0.091 0.000 1.307 239 H CB 0.272 29.985 29.762 -0.082 0.000 1.401 239 H HN 0.200 nan 8.280 nan 0.000 0.555 240 K N 0.543 120.868 120.400 -0.124 0.000 2.211 240 K HA -0.049 4.272 4.320 0.001 0.000 0.203 240 K C 1.735 178.332 176.600 -0.005 0.000 1.050 240 K CA 0.817 57.020 56.287 -0.140 0.000 0.945 240 K CB 0.138 32.398 32.500 -0.401 0.000 0.732 240 K HN 0.303 nan 8.250 nan 0.000 0.451 241 R N 0.236 120.656 120.500 -0.132 0.000 2.254 241 R HA 0.078 4.419 4.340 0.001 0.000 0.195 241 R C 0.276 176.638 176.300 0.103 0.000 0.957 241 R CA 0.435 56.415 56.100 -0.200 0.000 1.024 241 R CB 0.415 30.395 30.300 -0.533 0.000 0.952 241 R HN -0.023 nan 8.270 nan 0.000 0.484 242 K N 0.966 121.421 120.400 0.091 0.000 2.238 242 K HA 0.324 4.644 4.320 0.001 0.000 0.239 242 K C -0.027 176.663 176.600 0.149 0.000 0.987 242 K CA -0.755 55.615 56.287 0.138 0.000 0.857 242 K CB 1.805 34.368 32.500 0.106 0.000 1.154 242 K HN -0.115 nan 8.250 nan 0.000 0.439 243 L N 1.381 122.692 121.223 0.147 0.000 2.479 243 L HA 0.047 4.387 4.340 0.001 0.000 0.270 243 L C 0.865 177.811 176.870 0.127 0.000 1.236 243 L CA -0.204 54.722 54.840 0.143 0.000 0.823 243 L CB 0.030 42.157 42.059 0.113 0.000 1.098 243 L HN 0.703 nan 8.230 nan 0.000 0.500 244 A N 2.051 124.948 122.820 0.129 0.000 2.507 244 A HA 0.247 4.568 4.320 0.001 0.000 0.235 244 A C -0.042 177.572 177.584 0.050 0.000 1.070 244 A CA -0.336 51.757 52.037 0.093 0.000 0.768 244 A CB -0.171 18.883 19.000 0.090 0.000 1.011 244 A HN 0.579 nan 8.150 nan 0.000 0.502 245 L N 1.718 122.953 121.223 0.021 0.000 2.453 245 L HA 0.339 4.680 4.340 0.001 0.000 0.272 245 L C 0.931 177.786 176.870 -0.025 0.000 1.182 245 L CA 0.204 55.044 54.840 0.000 0.000 0.858 245 L CB 0.316 42.361 42.059 -0.024 0.000 1.120 245 L HN 0.920 nan 8.230 nan 0.000 0.474 246 T N 0.347 114.877 114.554 -0.041 0.000 2.906 246 T HA 0.670 5.021 4.350 0.001 0.000 0.295 246 T C -2.495 172.117 174.700 -0.147 0.000 1.061 246 T CA -1.766 60.282 62.100 -0.087 0.000 1.000 246 T CB 1.636 70.462 68.868 -0.070 0.000 1.103 246 T HN 0.277 nan 8.240 nan 0.000 0.486 247 P HA 0.269 nan 4.420 nan 0.000 0.271 247 P C 0.394 177.455 177.300 -0.398 0.000 1.218 247 P CA -0.641 62.132 63.100 -0.545 0.000 0.780 247 P CB 0.405 31.464 31.700 -1.067 0.000 0.901 248 N N 2.276 120.820 118.700 -0.259 0.000 2.416 248 N HA 0.080 4.821 4.740 0.001 0.000 0.215 248 N C -0.250 175.320 175.510 0.099 0.000 1.208 248 N CA -0.052 52.983 53.050 -0.025 0.000 0.834 248 N CB -0.520 38.029 38.487 0.103 0.000 1.072 248 N HN 0.432 nan 8.380 nan 0.000 0.472 249 F N 0.000 119.954 119.950 0.007 0.000 2.286 249 F HA 0.000 4.528 4.527 0.001 0.000 0.279 249 F CA 0.000 58.003 58.000 0.005 0.000 1.383 249 F CB 0.000 39.002 39.000 0.004 0.000 1.145 249 F HN 0.000 nan 8.300 nan 0.000 0.574