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 2o0j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQPINVLND FHPLNEAGKI LIKHPSLAER KDEDGIHWIK SQWDGKWYPE DATA SEQUENCE KFSDYLRLHK IVKIPNNSDK PELFQTYKDK NNKRSRYMGL PNLKRANIKT DATA SEQUENCE QWTREMVEEW KKCRDDIVYF AETYCAITHI DYGVIKVQLR DYQRDMLKIM DATA SEQUENCE SSKRMTVCNL SRQLGKTTVV AIFLAHFVCF NKDKAVGILA HKGSMSAEVL DATA SEQUENCE DRTKQAIELL PDFLQPGIVE WNKGSIELDN GSSIGAYASS PDAVRGNSFA DATA SEQUENCE MIYIEDCAFI PNFHDSWLAI QPVISSGRRS KIIITTTPNG LNHFYDIWTA DATA SEQUENCE AVEGKSGFEP YTAIWNSVKE RLYNDEDIFD DGWQWSIQTI NGSSLAQFRQ DATA SEQUENCE EHTAAFEGTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 E N 2.402 122.609 120.200 0.012 0.000 4.126 2 E HA 0.218 4.578 4.350 0.017 0.000 0.314 2 E C -0.479 176.135 176.600 0.023 0.000 1.438 2 E CA -0.266 56.144 56.400 0.017 0.000 1.682 2 E CB 0.142 29.854 29.700 0.019 0.000 1.454 2 E HN 0.766 nan 8.360 nan 0.000 0.810 3 Q N 0.593 120.414 119.800 0.035 0.000 2.352 3 Q HA 0.043 4.393 4.340 0.017 0.000 0.326 3 Q C -2.072 173.950 176.000 0.036 0.000 1.135 3 Q CA -0.824 55.008 55.803 0.048 0.000 1.000 3 Q CB -0.915 27.873 28.738 0.085 0.000 1.237 3 Q HN -0.003 nan 8.270 nan 0.000 0.409 4 P HA -0.165 nan 4.420 nan 0.000 0.272 4 P C 0.368 177.677 177.300 0.014 0.000 1.210 4 P CA -0.101 63.012 63.100 0.021 0.000 0.789 4 P CB 0.348 32.062 31.700 0.022 0.000 0.849 5 I N 0.434 121.009 120.570 0.007 0.000 2.052 5 I HA -0.234 3.946 4.170 0.017 0.000 0.235 5 I C 1.391 177.504 176.117 -0.007 0.000 1.046 5 I CA 1.797 63.097 61.300 0.001 0.000 1.308 5 I CB -0.922 37.078 38.000 0.000 0.000 1.031 5 I HN 0.372 nan 8.210 nan 0.000 0.395 6 N N 0.943 119.638 118.700 -0.009 0.000 2.802 6 N HA 0.149 4.899 4.740 0.017 0.000 0.288 6 N C -0.928 174.564 175.510 -0.030 0.000 1.268 6 N CA 0.088 53.126 53.050 -0.021 0.000 1.035 6 N CB 0.789 39.265 38.487 -0.017 0.000 1.353 6 N HN 0.028 nan 8.380 nan 0.000 0.522 7 V N 1.799 121.695 119.914 -0.030 0.000 2.384 7 V HA 0.306 4.436 4.120 0.017 0.000 0.287 7 V C 0.640 176.677 176.094 -0.096 0.000 1.020 7 V CA -0.779 61.495 62.300 -0.042 0.000 0.850 7 V CB 2.062 33.890 31.823 0.008 0.000 0.987 7 V HN 0.228 nan 8.190 nan 0.000 0.436 8 L N 4.690 125.807 121.223 -0.176 0.000 2.514 8 L HA 0.124 4.474 4.340 0.017 0.000 0.280 8 L C 1.242 177.910 176.870 -0.338 0.000 1.223 8 L CA 0.114 54.780 54.840 -0.290 0.000 0.864 8 L CB 0.265 42.084 42.059 -0.401 0.000 1.118 8 L HN 0.661 nan 8.230 nan 0.000 0.494 9 N N 0.841 119.380 118.700 -0.268 0.000 2.336 9 N HA 0.044 4.795 4.740 0.017 0.000 0.189 9 N C -0.567 174.861 175.510 -0.137 0.000 1.113 9 N CA 0.266 53.246 53.050 -0.117 0.000 0.858 9 N CB 0.351 38.833 38.487 -0.008 0.000 0.970 9 N HN 0.560 nan 8.380 nan 0.000 0.471 10 D N 0.511 120.698 120.400 -0.356 0.000 2.233 10 D HA 0.270 4.920 4.640 0.017 0.000 0.240 10 D C -0.354 175.874 176.300 -0.120 0.000 1.074 10 D CA -0.104 53.847 54.000 -0.082 0.000 0.838 10 D CB 1.096 41.837 40.800 -0.098 0.000 1.124 10 D HN -0.112 nan 8.370 nan 0.000 0.475 11 F N 0.737 120.903 119.950 0.361 0.000 2.556 11 F HA 0.290 4.827 4.527 0.017 0.000 0.327 11 F C 0.555 176.494 175.800 0.230 0.000 1.059 11 F CA -0.794 57.393 58.000 0.312 0.000 0.953 11 F CB 1.821 40.901 39.000 0.135 0.000 1.227 11 F HN 0.253 nan 8.300 nan 0.000 0.478 12 H N 2.177 121.313 119.070 0.110 0.000 2.600 12 H HA 0.321 4.888 4.556 0.017 0.000 0.357 12 H C -2.243 172.978 175.328 -0.178 0.000 1.106 12 H CA -2.264 53.599 56.048 -0.308 0.000 1.193 12 H CB 2.752 32.034 29.762 -0.800 0.000 1.594 12 H HN 0.210 nan 8.280 nan 0.000 0.526 13 P HA -0.158 nan 4.420 nan 0.000 0.217 13 P C 1.593 178.900 177.300 0.011 0.000 1.148 13 P CA 0.589 63.626 63.100 -0.106 0.000 0.828 13 P CB 0.391 31.925 31.700 -0.278 0.000 0.783 14 L N -0.774 120.551 121.223 0.171 0.000 2.201 14 L HA -0.031 4.319 4.340 0.017 0.000 0.212 14 L C 0.538 177.427 176.870 0.032 0.000 1.105 14 L CA 1.607 56.463 54.840 0.026 0.000 0.775 14 L CB -0.916 41.067 42.059 -0.127 0.000 0.913 14 L HN -0.093 nan 8.230 nan 0.000 0.440 15 N N 0.530 119.264 118.700 0.058 0.000 3.324 15 N HA 0.005 4.755 4.740 0.017 0.000 0.302 15 N C 0.813 176.376 175.510 0.088 0.000 1.360 15 N CA 0.104 53.202 53.050 0.080 0.000 1.190 15 N CB 0.109 38.668 38.487 0.119 0.000 1.462 15 N HN 0.542 nan 8.380 nan 0.000 0.532 16 E N -0.021 120.213 120.200 0.056 0.000 2.502 16 E HA 0.167 4.527 4.350 0.017 0.000 0.194 16 E C -0.433 176.189 176.600 0.037 0.000 1.062 16 E CA -0.101 56.321 56.400 0.036 0.000 0.867 16 E CB 0.296 30.003 29.700 0.012 0.000 0.888 16 E HN 0.181 nan 8.360 nan 0.000 0.510 17 A N -0.373 122.478 122.820 0.051 0.000 2.521 17 A HA 0.475 4.805 4.320 0.017 0.000 0.298 17 A C 0.762 178.379 177.584 0.054 0.000 1.044 17 A CA -0.300 51.764 52.037 0.045 0.000 0.911 17 A CB 0.549 19.569 19.000 0.032 0.000 1.376 17 A HN 0.280 nan 8.150 nan 0.000 0.392 18 G N 1.314 110.149 108.800 0.058 0.000 2.513 18 G HA2 -0.362 3.608 3.960 0.017 0.000 0.261 18 G HA3 -0.362 3.608 3.960 0.017 0.000 0.261 18 G C 0.649 175.586 174.900 0.060 0.000 1.075 18 G CA 2.041 47.175 45.100 0.058 0.000 0.688 18 G HN 1.213 nan 8.290 nan 0.000 0.619 19 K N 0.853 121.290 120.400 0.062 0.000 2.253 19 K HA 0.476 4.806 4.320 0.017 0.000 0.277 19 K C 0.178 176.822 176.600 0.074 0.000 1.053 19 K CA -0.787 55.538 56.287 0.064 0.000 0.892 19 K CB 0.288 32.826 32.500 0.063 0.000 1.102 19 K HN 0.001 nan 8.250 nan 0.000 0.469 20 I N 7.929 128.543 120.570 0.073 0.000 2.278 20 I HA 0.035 4.215 4.170 0.017 0.000 0.296 20 I C 0.778 176.945 176.117 0.084 0.000 1.121 20 I CA 0.144 61.491 61.300 0.079 0.000 1.267 20 I CB 0.235 38.278 38.000 0.071 0.000 1.447 20 I HN 0.760 nan 8.210 nan 0.000 0.509 21 L N 6.304 127.584 121.223 0.095 0.000 2.375 21 L HA 0.243 4.594 4.340 0.017 0.000 0.215 21 L C 0.858 177.852 176.870 0.207 0.000 1.108 21 L CA 0.837 55.766 54.840 0.148 0.000 0.830 21 L CB 0.432 42.583 42.059 0.152 0.000 0.959 21 L HN 0.459 nan 8.230 nan 0.000 0.457 22 I N 0.203 120.844 120.570 0.118 0.000 2.500 22 I HA 0.219 4.399 4.170 0.017 0.000 0.286 22 I C -0.695 175.515 176.117 0.155 0.000 1.063 22 I CA -0.611 60.775 61.300 0.144 0.000 1.062 22 I CB 1.318 39.367 38.000 0.081 0.000 1.223 22 I HN -0.075 nan 8.210 nan 0.000 0.435 23 K N 5.299 125.732 120.400 0.056 0.000 2.218 23 K HA 0.226 4.556 4.320 0.017 0.000 0.276 23 K C -0.473 176.203 176.600 0.127 0.000 1.022 23 K CA -0.551 55.783 56.287 0.078 0.000 0.946 23 K CB 0.716 33.181 32.500 -0.057 0.000 1.000 23 K HN 0.523 nan 8.250 nan 0.000 0.468 24 H N 4.035 123.092 119.070 -0.020 0.000 2.928 24 H HA -0.011 4.555 4.556 0.017 0.000 0.338 24 H C -1.439 173.738 175.328 -0.252 0.000 1.047 24 H CA -0.969 54.851 56.048 -0.380 0.000 1.435 24 H CB 0.964 30.413 29.762 -0.522 0.000 1.428 24 H HN 0.413 nan 8.280 nan 0.000 0.590 25 P HA -0.184 nan 4.420 nan 0.000 0.222 25 P C 1.045 178.308 177.300 -0.060 0.000 1.147 25 P CA 1.496 64.439 63.100 -0.262 0.000 0.790 25 P CB 0.153 31.659 31.700 -0.322 0.000 0.780 26 S N -0.701 115.048 115.700 0.082 0.000 2.507 26 S HA -0.019 4.461 4.470 0.017 0.000 0.235 26 S C 1.824 176.458 174.600 0.056 0.000 0.988 26 S CA 0.471 58.740 58.200 0.116 0.000 0.944 26 S CB -1.295 61.986 63.200 0.135 0.000 0.762 26 S HN 0.142 nan 8.310 nan 0.000 0.526 27 L N 0.755 121.998 121.223 0.034 0.000 2.567 27 L HA 0.400 4.750 4.340 0.017 0.000 0.225 27 L C 1.417 178.284 176.870 -0.003 0.000 1.119 27 L CA -0.019 54.824 54.840 0.005 0.000 0.871 27 L CB -0.473 41.580 42.059 -0.010 0.000 1.036 27 L HN 0.345 nan 8.230 nan 0.000 0.459 28 A N 0.506 123.325 122.820 -0.001 0.000 2.332 28 A HA 0.246 4.576 4.320 0.017 0.000 0.258 28 A C 0.216 177.808 177.584 0.013 0.000 1.087 28 A CA -0.347 51.678 52.037 -0.019 0.000 0.802 28 A CB 0.211 19.203 19.000 -0.013 0.000 1.042 28 A HN 0.252 nan 8.150 nan 0.000 0.489 29 E N 0.203 120.386 120.200 -0.028 0.000 2.390 29 E HA 0.392 4.752 4.350 0.017 0.000 0.261 29 E C -0.333 176.382 176.600 0.192 0.000 1.076 29 E CA 0.163 56.602 56.400 0.065 0.000 0.905 29 E CB 0.614 30.332 29.700 0.029 0.000 0.984 29 E HN 0.549 nan 8.360 nan 0.000 0.427 30 R N 1.139 121.828 120.500 0.315 0.000 2.808 30 R HA 0.522 4.872 4.340 0.017 0.000 0.272 30 R C -0.782 175.646 176.300 0.214 0.000 0.995 30 R CA -0.978 55.302 56.100 0.300 0.000 0.917 30 R CB 2.139 32.556 30.300 0.195 0.000 1.217 30 R HN 0.574 nan 8.270 nan 0.000 0.471 31 K N 0.084 120.468 120.400 -0.026 0.000 2.607 31 K HA 0.355 4.686 4.320 0.017 0.000 0.287 31 K C -1.827 174.773 176.600 0.001 0.000 0.996 31 K CA -1.018 55.206 56.287 -0.105 0.000 0.876 31 K CB 1.768 33.992 32.500 -0.460 0.000 1.496 31 K HN 0.274 nan 8.250 nan 0.000 0.415 32 D N 0.945 121.388 120.400 0.072 0.000 2.256 32 D HA 0.437 5.087 4.640 0.017 0.000 0.246 32 D C -1.140 175.213 176.300 0.087 0.000 1.042 32 D CA -0.005 54.104 54.000 0.182 0.000 0.841 32 D CB 1.911 42.808 40.800 0.161 0.000 1.223 32 D HN 0.583 nan 8.370 nan 0.000 0.470 33 E N 0.921 121.255 120.200 0.223 0.000 2.388 33 E HA 0.157 4.517 4.350 0.017 0.000 0.282 33 E C -1.259 175.517 176.600 0.294 0.000 1.026 33 E CA -0.489 55.968 56.400 0.094 0.000 0.820 33 E CB 0.970 30.513 29.700 -0.263 0.000 1.226 33 E HN 0.129 nan 8.360 nan 0.000 0.432 34 D N 2.298 122.780 120.400 0.137 0.000 2.911 34 D HA -0.200 4.450 4.640 0.017 0.000 0.227 34 D C 0.656 177.040 176.300 0.139 0.000 1.164 34 D CA 2.116 56.207 54.000 0.151 0.000 0.782 34 D CB -1.409 39.536 40.800 0.242 0.000 1.094 34 D HN 1.006 nan 8.370 nan 0.000 0.425 35 G N -0.622 108.243 108.800 0.110 0.000 2.148 35 G HA2 -0.275 3.695 3.960 0.017 0.000 0.254 35 G HA3 -0.275 3.695 3.960 0.017 0.000 0.254 35 G C 0.428 175.359 174.900 0.051 0.000 0.981 35 G CA 0.717 45.858 45.100 0.068 0.000 0.670 35 G HN 0.946 nan 8.290 nan 0.000 0.528 36 I N -4.435 116.178 120.570 0.072 0.000 3.191 36 I HA 0.802 4.982 4.170 0.017 0.000 0.313 36 I C -0.329 175.777 176.117 -0.017 0.000 1.193 36 I CA -1.804 59.469 61.300 -0.044 0.000 0.968 36 I CB 1.633 39.484 38.000 -0.248 0.000 1.262 36 I HN 0.011 nan 8.210 nan 0.000 0.456 37 H N 1.196 120.162 119.070 -0.173 0.000 2.502 37 H HA 0.585 5.151 4.556 0.017 0.000 0.327 37 H C -1.882 173.326 175.328 -0.200 0.000 1.099 37 H CA -0.046 55.966 56.048 -0.059 0.000 1.323 37 H CB 0.888 30.652 29.762 0.003 0.000 1.450 37 H HN 0.556 nan 8.280 nan 0.000 0.502 38 W N 4.671 125.756 121.300 -0.360 0.000 2.781 38 W HA 0.591 5.261 4.660 0.017 0.000 0.345 38 W C -0.949 175.513 176.519 -0.094 0.000 1.085 38 W CA -0.626 56.629 57.345 -0.150 0.000 1.198 38 W CB 1.155 30.562 29.460 -0.089 0.000 1.423 38 W HN 0.347 nan 8.180 nan 0.000 0.532 39 I N 1.768 122.489 120.570 0.252 0.000 2.582 39 I HA 0.284 4.464 4.170 0.017 0.000 0.292 39 I C -0.366 175.702 176.117 -0.083 0.000 1.066 39 I CA -1.398 59.948 61.300 0.076 0.000 1.053 39 I CB 2.086 40.022 38.000 -0.108 0.000 1.241 39 I HN 0.251 nan 8.210 nan 0.000 0.421 40 K N 3.763 123.962 120.400 -0.334 0.000 2.258 40 K HA 0.327 4.658 4.320 0.017 0.000 0.284 40 K C -0.139 176.332 176.600 -0.215 0.000 1.051 40 K CA -0.137 55.775 56.287 -0.625 0.000 0.923 40 K CB 1.186 33.041 32.500 -1.075 0.000 1.046 40 K HN 0.634 nan 8.250 nan 0.000 0.474 41 S N 2.571 118.246 115.700 -0.040 0.000 2.565 41 S HA 0.002 4.483 4.470 0.017 0.000 0.274 41 S C 1.047 175.550 174.600 -0.163 0.000 1.309 41 S CA -0.458 57.781 58.200 0.066 0.000 1.043 41 S CB 1.076 64.433 63.200 0.263 0.000 0.939 41 S HN 0.774 nan 8.310 nan 0.000 0.504 42 Q N 3.149 122.700 119.800 -0.416 0.000 2.378 42 Q HA -0.039 4.311 4.340 0.017 0.000 0.205 42 Q C 0.892 176.623 176.000 -0.448 0.000 0.954 42 Q CA 0.795 56.291 55.803 -0.512 0.000 0.901 42 Q CB -0.193 28.099 28.738 -0.743 0.000 0.981 42 Q HN 0.921 nan 8.270 nan 0.000 0.483 43 W N 2.340 123.622 121.300 -0.030 0.000 2.523 43 W HA -0.021 4.650 4.660 0.018 0.000 0.278 43 W C 0.894 177.397 176.519 -0.026 0.000 1.236 43 W CA 0.746 58.050 57.345 -0.069 0.000 1.306 43 W CB 0.316 29.677 29.460 -0.165 0.000 1.101 43 W HN 0.399 nan 8.180 nan 0.000 0.577 44 D N -2.707 117.813 120.400 0.201 0.000 2.516 44 D HA 0.179 4.830 4.640 0.017 0.000 0.241 44 D C 1.564 177.911 176.300 0.078 0.000 1.246 44 D CA 0.301 54.395 54.000 0.157 0.000 0.808 44 D CB -0.224 40.708 40.800 0.220 0.000 1.147 44 D HN 0.083 nan 8.370 nan 0.000 0.527 45 G N 0.772 109.577 108.800 0.008 0.000 2.155 45 G HA2 -0.335 3.636 3.960 0.017 0.000 0.257 45 G HA3 -0.335 3.636 3.960 0.017 0.000 0.257 45 G C 0.100 174.905 174.900 -0.158 0.000 0.983 45 G CA 0.543 45.584 45.100 -0.099 0.000 0.676 45 G HN 0.465 nan 8.290 nan 0.000 0.528 46 K N -1.148 119.230 120.400 -0.037 0.000 2.095 46 K HA 0.497 4.827 4.320 0.017 0.000 0.252 46 K C -0.335 176.157 176.600 -0.179 0.000 0.977 46 K CA -0.846 55.391 56.287 -0.083 0.000 0.900 46 K CB 0.989 33.493 32.500 0.008 0.000 1.060 46 K HN 0.170 nan 8.250 nan 0.000 0.449 47 W N 1.312 122.515 121.300 -0.162 0.000 2.351 47 W HA 0.266 4.936 4.660 0.017 0.000 0.311 47 W C -0.500 175.941 176.519 -0.131 0.000 1.168 47 W CA -0.154 57.135 57.345 -0.095 0.000 1.200 47 W CB 0.467 29.812 29.460 -0.193 0.000 1.221 47 W HN 0.389 nan 8.180 nan 0.000 0.519 48 Y N 2.929 123.434 120.300 0.342 0.000 2.499 48 Y HA 0.397 4.957 4.550 0.017 0.000 0.347 48 Y C -2.011 173.933 175.900 0.074 0.000 0.987 48 Y CA -3.055 55.179 58.100 0.224 0.000 1.044 48 Y CB 1.363 39.711 38.460 -0.187 0.000 1.245 48 Y HN 0.141 nan 8.280 nan 0.000 0.461 49 P HA 0.014 nan 4.420 nan 0.000 0.269 49 P C 0.591 177.950 177.300 0.098 0.000 1.209 49 P CA 0.074 63.009 63.100 -0.275 0.000 0.776 49 P CB 0.878 32.409 31.700 -0.281 0.000 0.876 50 E N 2.436 122.659 120.200 0.039 0.000 2.106 50 E HA -0.143 4.217 4.350 0.017 0.000 0.192 50 E C -0.142 176.687 176.600 0.382 0.000 0.984 50 E CA 1.053 57.593 56.400 0.233 0.000 0.806 50 E CB 0.154 30.006 29.700 0.254 0.000 0.750 50 E HN 0.389 nan 8.360 nan 0.000 0.458 51 K N 0.420 120.982 120.400 0.270 0.000 2.183 51 K HA 0.084 4.414 4.320 0.017 0.000 0.274 51 K C 0.282 177.037 176.600 0.258 0.000 1.009 51 K CA -0.523 55.923 56.287 0.265 0.000 0.888 51 K CB 0.911 33.480 32.500 0.115 0.000 1.078 51 K HN -0.008 nan 8.250 nan 0.000 0.459 52 F N 2.727 122.681 119.950 0.007 0.000 2.216 52 F HA -0.237 4.300 4.527 0.016 0.000 0.300 52 F C 2.163 177.875 175.800 -0.146 0.000 1.085 52 F CA 1.867 59.628 58.000 -0.398 0.000 1.326 52 F CB -0.278 38.524 39.000 -0.330 0.000 1.027 52 F HN 0.634 nan 8.300 nan 0.000 0.497 53 S N -0.620 115.043 115.700 -0.063 0.000 2.383 53 S HA -0.226 4.255 4.470 0.017 0.000 0.229 53 S C 1.805 176.300 174.600 -0.175 0.000 1.030 53 S CA 1.549 59.666 58.200 -0.138 0.000 1.002 53 S CB -0.752 62.428 63.200 -0.034 0.000 0.829 53 S HN 0.440 nan 8.310 nan 0.000 0.467 54 D N 0.139 120.464 120.400 -0.125 0.000 2.149 54 D HA -0.030 4.620 4.640 0.017 0.000 0.201 54 D C 1.643 177.823 176.300 -0.199 0.000 0.972 54 D CA 1.024 54.932 54.000 -0.153 0.000 0.835 54 D CB -0.414 40.286 40.800 -0.167 0.000 0.966 54 D HN 0.565 nan 8.370 nan 0.000 0.476 55 Y N 1.835 121.945 120.300 -0.316 0.000 2.128 55 Y HA -0.185 4.375 4.550 0.017 0.000 0.284 55 Y C 2.196 177.757 175.900 -0.564 0.000 1.154 55 Y CA 1.375 59.261 58.100 -0.358 0.000 1.149 55 Y CB -0.398 37.855 38.460 -0.346 0.000 0.976 55 Y HN -0.111 nan 8.280 nan 0.000 0.505 56 L N -0.179 120.697 121.223 -0.578 0.000 2.056 56 L HA -0.191 4.159 4.340 0.017 0.000 0.207 56 L C 2.767 179.436 176.870 -0.336 0.000 1.078 56 L CA 1.565 56.103 54.840 -0.504 0.000 0.749 56 L CB -0.623 41.176 42.059 -0.433 0.000 0.901 56 L HN 0.144 nan 8.230 nan 0.000 0.433 57 R N 0.849 121.191 120.500 -0.264 0.000 2.105 57 R HA -0.177 4.174 4.340 0.017 0.000 0.239 57 R C 2.102 178.306 176.300 -0.161 0.000 1.135 57 R CA 1.405 57.407 56.100 -0.164 0.000 0.967 57 R CB -0.225 29.998 30.300 -0.129 0.000 0.861 57 R HN 0.361 nan 8.270 nan 0.000 0.442 58 L N -0.184 120.899 121.223 -0.233 0.000 2.610 58 L HA -0.002 4.348 4.340 0.017 0.000 0.232 58 L C 0.408 177.223 176.870 -0.091 0.000 1.149 58 L CA 0.231 54.976 54.840 -0.159 0.000 0.872 58 L CB -0.274 41.702 42.059 -0.139 0.000 0.992 58 L HN 0.242 nan 8.230 nan 0.000 0.447 59 H N 0.704 119.658 119.070 -0.193 0.000 2.502 59 H HA 0.188 4.755 4.556 0.017 0.000 0.327 59 H C 0.145 175.382 175.328 -0.152 0.000 1.099 59 H CA -0.961 54.981 56.048 -0.175 0.000 1.323 59 H CB 0.986 30.626 29.762 -0.204 0.000 1.450 59 H HN 0.036 nan 8.280 nan 0.000 0.502 60 K N 3.220 123.609 120.400 -0.020 0.000 2.276 60 K HA 0.234 4.564 4.320 0.017 0.000 0.283 60 K C -0.862 175.642 176.600 -0.160 0.000 1.044 60 K CA -0.300 55.929 56.287 -0.097 0.000 0.944 60 K CB 0.823 33.268 32.500 -0.091 0.000 1.012 60 K HN 0.362 nan 8.250 nan 0.000 0.472 61 I N 4.703 125.129 120.570 -0.241 0.000 2.405 61 I HA 0.201 4.381 4.170 0.017 0.000 0.280 61 I C -0.979 174.960 176.117 -0.296 0.000 1.027 61 I CA -0.822 60.263 61.300 -0.360 0.000 1.161 61 I CB 1.038 38.613 38.000 -0.709 0.000 1.300 61 I HN 0.498 nan 8.210 nan 0.000 0.463 62 V N 6.919 126.701 119.914 -0.218 0.000 2.444 62 V HA 0.366 4.496 4.120 0.017 0.000 0.294 62 V C 0.441 176.446 176.094 -0.147 0.000 1.022 62 V CA -1.002 61.194 62.300 -0.174 0.000 0.850 62 V CB 2.209 33.941 31.823 -0.151 0.000 0.992 62 V HN 0.559 nan 8.190 nan 0.000 0.426 63 K N 3.623 123.947 120.400 -0.126 0.000 2.168 63 K HA 0.448 4.779 4.320 0.017 0.000 0.258 63 K C -0.348 176.204 176.600 -0.080 0.000 1.010 63 K CA -0.682 55.553 56.287 -0.086 0.000 0.929 63 K CB 0.950 33.413 32.500 -0.061 0.000 0.998 63 K HN 0.413 nan 8.250 nan 0.000 0.479 64 I N 5.351 125.885 120.570 -0.060 0.000 2.329 64 I HA 0.057 4.237 4.170 0.017 0.000 0.295 64 I C -1.661 174.433 176.117 -0.038 0.000 1.109 64 I CA -2.116 59.150 61.300 -0.057 0.000 1.297 64 I CB -0.150 37.829 38.000 -0.036 0.000 1.433 64 I HN 0.388 nan 8.210 nan 0.000 0.509 65 P HA -0.012 nan 4.420 nan 0.000 0.264 65 P C -0.400 176.894 177.300 -0.010 0.000 1.183 65 P CA -0.065 63.018 63.100 -0.029 0.000 0.763 65 P CB 0.642 32.319 31.700 -0.037 0.000 0.807 66 N N 2.687 121.384 118.700 -0.006 0.000 2.462 66 N HA 0.173 4.923 4.740 0.017 0.000 0.242 66 N C -0.703 174.811 175.510 0.006 0.000 1.010 66 N CA -0.445 52.603 53.050 -0.003 0.000 0.939 66 N CB -0.003 38.481 38.487 -0.004 0.000 1.127 66 N HN 0.314 nan 8.380 nan 0.000 0.509 67 N N 1.469 120.175 118.700 0.011 0.000 2.540 67 N HA 0.226 4.976 4.740 0.017 0.000 0.275 67 N C -1.099 174.422 175.510 0.019 0.000 1.053 67 N CA -0.560 52.521 53.050 0.052 0.000 0.876 67 N CB 0.914 39.460 38.487 0.099 0.000 1.284 67 N HN 0.340 nan 8.380 nan 0.000 0.518 68 S N 1.182 116.897 115.700 0.025 0.000 2.749 68 S HA 0.302 4.782 4.470 0.017 0.000 0.246 68 S C -0.198 174.526 174.600 0.208 0.000 1.023 68 S CA -0.474 57.694 58.200 -0.054 0.000 1.012 68 S CB 0.258 63.406 63.200 -0.087 0.000 0.942 68 S HN 0.481 nan 8.310 nan 0.000 0.531 69 D N 1.349 121.918 120.400 0.281 0.000 2.473 69 D HA 0.177 4.827 4.640 0.017 0.000 0.242 69 D C -0.123 176.282 176.300 0.174 0.000 1.106 69 D CA 0.255 54.387 54.000 0.220 0.000 0.854 69 D CB 0.587 41.452 40.800 0.108 0.000 1.192 69 D HN 0.333 nan 8.370 nan 0.000 0.503 70 K N 1.699 122.210 120.400 0.185 0.000 2.527 70 K HA 0.269 4.599 4.320 0.017 0.000 0.240 70 K C -2.123 174.369 176.600 -0.180 0.000 0.989 70 K CA -1.621 54.667 56.287 0.002 0.000 0.985 70 K CB 2.812 35.322 32.500 0.017 0.000 1.221 70 K HN -0.235 nan 8.250 nan 0.000 0.458 71 P HA -0.249 nan 4.420 nan 0.000 0.216 71 P C 1.049 178.187 177.300 -0.269 0.000 1.153 71 P CA 1.125 63.714 63.100 -0.852 0.000 0.848 71 P CB 0.261 31.558 31.700 -0.672 0.000 0.787 72 E N 0.502 120.610 120.200 -0.154 0.000 2.187 72 E HA -0.189 4.171 4.350 0.017 0.000 0.199 72 E C 0.760 177.358 176.600 -0.003 0.000 1.004 72 E CA 1.106 57.484 56.400 -0.036 0.000 0.813 72 E CB -1.278 28.397 29.700 -0.041 0.000 0.736 72 E HN 0.335 nan 8.360 nan 0.000 0.468 73 L N 2.437 123.621 121.223 -0.065 0.000 2.719 73 L HA 0.220 4.570 4.340 0.017 0.000 0.236 73 L C 1.040 177.837 176.870 -0.122 0.000 1.285 73 L CA -0.674 54.082 54.840 -0.141 0.000 1.222 73 L CB -0.553 41.463 42.059 -0.071 0.000 1.493 73 L HN 0.002 nan 8.230 nan 0.000 0.415 74 F N -0.749 119.131 119.950 -0.115 0.000 2.307 74 F HA -0.196 4.340 4.527 0.016 0.000 0.301 74 F C 1.980 177.748 175.800 -0.053 0.000 1.076 74 F CA 0.774 58.696 58.000 -0.131 0.000 1.383 74 F CB -0.633 38.109 39.000 -0.430 0.000 1.055 74 F HN 0.294 nan 8.300 nan 0.000 0.526 75 Q N 0.576 119.989 119.800 -0.646 0.000 2.291 75 Q HA -0.078 4.272 4.340 0.017 0.000 0.205 75 Q C 1.661 177.826 176.000 0.275 0.000 0.970 75 Q CA 1.824 57.591 55.803 -0.061 0.000 0.876 75 Q CB -0.374 28.222 28.738 -0.237 0.000 0.935 75 Q HN 0.708 nan 8.270 nan 0.000 0.455 76 T N -4.403 110.225 114.554 0.123 0.000 3.043 76 T HA 0.071 4.431 4.350 0.017 0.000 0.272 76 T C -0.068 174.732 174.700 0.166 0.000 0.990 76 T CA -0.533 61.649 62.100 0.136 0.000 0.897 76 T CB -0.099 68.793 68.868 0.040 0.000 1.111 76 T HN 0.139 nan 8.240 nan 0.000 0.529 77 Y N 3.042 123.399 120.300 0.096 0.000 2.425 77 Y HA 0.500 5.061 4.550 0.019 0.000 0.331 77 Y C -0.188 175.792 175.900 0.133 0.000 1.157 77 Y CA -0.383 57.777 58.100 0.099 0.000 1.372 77 Y CB 0.514 39.030 38.460 0.093 0.000 1.253 77 Y HN 0.040 nan 8.280 nan 0.000 0.536 78 K N 5.095 125.022 120.400 -0.789 0.000 2.615 78 K HA 0.098 4.428 4.320 0.017 0.000 0.249 78 K C -1.763 174.345 176.600 -0.820 0.000 0.977 78 K CA -0.833 55.117 56.287 -0.561 0.000 0.833 78 K CB 1.570 33.941 32.500 -0.215 0.000 1.208 78 K HN 0.545 nan 8.250 nan 0.000 0.443 79 D N 3.554 123.583 120.400 -0.618 0.000 2.608 79 D HA 0.018 4.668 4.640 0.017 0.000 0.224 79 D C 0.513 176.746 176.300 -0.112 0.000 1.123 79 D CA 0.013 53.847 54.000 -0.277 0.000 1.030 79 D CB 0.408 41.255 40.800 0.079 0.000 1.093 79 D HN 0.416 nan 8.370 nan 0.000 0.497 80 K N 0.576 120.901 120.400 -0.125 0.000 2.374 80 K HA 0.140 4.471 4.320 0.017 0.000 0.196 80 K C 0.690 177.271 176.600 -0.031 0.000 1.023 80 K CA -0.324 55.924 56.287 -0.065 0.000 1.103 80 K CB 0.419 32.877 32.500 -0.069 0.000 0.848 80 K HN 0.034 nan 8.250 nan 0.000 0.528 81 N N 1.941 120.632 118.700 -0.015 0.000 2.368 81 N HA -0.095 4.655 4.740 0.017 0.000 0.176 81 N C -0.021 175.497 175.510 0.014 0.000 1.021 81 N CA 0.516 53.569 53.050 0.005 0.000 0.888 81 N CB 0.058 38.558 38.487 0.021 0.000 0.995 81 N HN 0.406 nan 8.380 nan 0.000 0.437 82 N N 1.863 120.577 118.700 0.023 0.000 2.868 82 N HA 0.062 4.812 4.740 0.017 0.000 0.252 82 N C 0.250 175.770 175.510 0.017 0.000 1.130 82 N CA -0.138 52.930 53.050 0.030 0.000 1.026 82 N CB 0.249 38.769 38.487 0.055 0.000 1.335 82 N HN -0.042 nan 8.380 nan 0.000 0.516 83 K N 1.196 121.599 120.400 0.005 0.000 2.589 83 K HA -0.155 4.175 4.320 0.017 0.000 0.195 83 K C 1.668 178.266 176.600 -0.002 0.000 1.040 83 K CA 0.449 56.733 56.287 -0.004 0.000 0.950 83 K CB 0.094 32.586 32.500 -0.012 0.000 0.781 83 K HN 0.492 nan 8.250 nan 0.000 0.486 84 R N 0.748 121.253 120.500 0.008 0.000 2.115 84 R HA -0.069 4.281 4.340 0.017 0.000 0.226 84 R C 1.919 178.229 176.300 0.016 0.000 1.100 84 R CA 1.602 57.707 56.100 0.009 0.000 0.980 84 R CB 0.126 30.435 30.300 0.015 0.000 0.875 84 R HN 0.128 nan 8.270 nan 0.000 0.445 85 S N -0.137 115.579 115.700 0.026 0.000 2.593 85 S HA 0.201 4.681 4.470 0.017 0.000 0.217 85 S C 0.349 174.967 174.600 0.030 0.000 0.966 85 S CA -0.487 57.735 58.200 0.036 0.000 0.914 85 S CB 0.093 63.326 63.200 0.056 0.000 0.776 85 S HN 0.049 nan 8.310 nan 0.000 0.523 86 R N 0.951 121.461 120.500 0.016 0.000 2.543 86 R HA 0.334 4.684 4.340 0.017 0.000 0.268 86 R C -0.996 175.325 176.300 0.036 0.000 1.067 86 R CA -0.773 55.335 56.100 0.014 0.000 1.142 86 R CB 0.110 30.403 30.300 -0.011 0.000 1.110 86 R HN 0.427 nan 8.270 nan 0.000 0.549 87 Y N 2.450 122.694 120.300 -0.094 0.000 2.385 87 Y HA 0.136 4.696 4.550 0.016 0.000 0.341 87 Y C 0.151 175.997 175.900 -0.091 0.000 0.965 87 Y CA -0.391 57.650 58.100 -0.099 0.000 1.180 87 Y CB 0.549 38.915 38.460 -0.156 0.000 1.139 87 Y HN 0.508 nan 8.280 nan 0.000 0.502 88 M N 5.150 124.439 119.600 -0.517 0.000 2.360 88 M HA -0.224 4.266 4.480 0.017 0.000 0.202 88 M C 1.074 177.261 176.300 -0.188 0.000 0.390 88 M CA 1.163 56.217 55.300 -0.410 0.000 0.470 88 M CB -2.353 29.918 32.600 -0.548 0.000 1.637 88 M HN 1.257 nan 8.290 nan 0.000 0.885 89 G N -0.257 108.469 108.800 -0.124 0.000 2.186 89 G HA2 -0.299 3.672 3.960 0.017 0.000 0.266 89 G HA3 -0.299 3.672 3.960 0.017 0.000 0.266 89 G C 0.170 175.039 174.900 -0.052 0.000 0.982 89 G CA 0.700 45.759 45.100 -0.070 0.000 0.670 89 G HN 0.535 nan 8.290 nan 0.000 0.533 90 L N 1.744 122.933 121.223 -0.056 0.000 2.369 90 L HA 0.258 4.608 4.340 0.017 0.000 0.279 90 L C 0.119 176.966 176.870 -0.039 0.000 1.108 90 L CA -1.372 53.444 54.840 -0.040 0.000 0.852 90 L CB 1.082 43.118 42.059 -0.039 0.000 1.169 90 L HN -0.023 nan 8.230 nan 0.000 0.452 91 P HA -0.171 nan 4.420 nan 0.000 0.218 91 P C 0.619 177.889 177.300 -0.050 0.000 1.149 91 P CA 1.433 64.510 63.100 -0.037 0.000 0.817 91 P CB 0.249 31.932 31.700 -0.028 0.000 0.785 92 N N -0.748 117.919 118.700 -0.056 0.000 2.416 92 N HA 0.072 4.822 4.740 0.017 0.000 0.177 92 N C 0.615 176.060 175.510 -0.109 0.000 1.036 92 N CA 0.078 53.088 53.050 -0.066 0.000 0.901 92 N CB 0.082 38.540 38.487 -0.047 0.000 0.976 92 N HN 0.187 nan 8.380 nan 0.000 0.444 93 L N 1.503 122.639 121.223 -0.144 0.000 2.307 93 L HA 0.301 4.652 4.340 0.017 0.000 0.282 93 L C 0.237 177.048 176.870 -0.098 0.000 1.051 93 L CA -0.558 54.155 54.840 -0.211 0.000 0.804 93 L CB 1.663 43.508 42.059 -0.357 0.000 1.197 93 L HN -0.072 nan 8.230 nan 0.000 0.431 94 K N 3.422 123.760 120.400 -0.104 0.000 2.144 94 K HA 0.324 4.654 4.320 0.017 0.000 0.270 94 K C -0.258 176.338 176.600 -0.008 0.000 1.005 94 K CA -0.668 55.599 56.287 -0.033 0.000 0.932 94 K CB 1.263 33.751 32.500 -0.019 0.000 1.021 94 K HN 0.533 nan 8.250 nan 0.000 0.462 95 R N 2.234 122.760 120.500 0.043 0.000 2.490 95 R HA 0.310 4.660 4.340 0.017 0.000 0.278 95 R C -0.636 175.689 176.300 0.043 0.000 1.069 95 R CA -0.340 55.812 56.100 0.086 0.000 1.080 95 R CB 1.055 31.400 30.300 0.075 0.000 1.030 95 R HN 0.744 nan 8.270 nan 0.000 0.491 96 A N 2.741 125.594 122.820 0.056 0.000 2.346 96 A HA 0.112 4.442 4.320 0.017 0.000 0.252 96 A C -0.027 177.560 177.584 0.006 0.000 1.089 96 A CA -0.238 51.809 52.037 0.016 0.000 0.797 96 A CB 0.103 19.119 19.000 0.027 0.000 1.047 96 A HN 1.015 nan 8.150 nan 0.000 0.494 97 N N -1.010 117.679 118.700 -0.019 0.000 2.693 97 N HA -0.168 4.583 4.740 0.017 0.000 0.250 97 N C -0.504 174.991 175.510 -0.027 0.000 1.033 97 N CA 1.226 54.257 53.050 -0.032 0.000 0.747 97 N CB -1.290 37.183 38.487 -0.024 0.000 0.964 97 N HN 0.615 nan 8.380 nan 0.000 0.540 98 I N 0.514 121.072 120.570 -0.021 0.000 2.352 98 I HA 0.056 4.236 4.170 0.017 0.000 0.290 98 I C 0.795 176.897 176.117 -0.026 0.000 1.036 98 I CA -0.586 60.709 61.300 -0.008 0.000 1.336 98 I CB 0.742 38.752 38.000 0.017 0.000 1.407 98 I HN -0.278 nan 8.210 nan 0.000 0.497 99 K N 5.540 125.925 120.400 -0.025 0.000 2.402 99 K HA 0.247 4.578 4.320 0.017 0.000 0.285 99 K C -0.282 176.305 176.600 -0.021 0.000 1.054 99 K CA 0.101 56.364 56.287 -0.041 0.000 1.001 99 K CB 0.417 32.897 32.500 -0.034 0.000 0.946 99 K HN 0.535 nan 8.250 nan 0.000 0.473 100 T N 2.290 116.816 114.554 -0.046 0.000 2.893 100 T HA 0.221 4.581 4.350 0.017 0.000 0.293 100 T C -0.506 174.188 174.700 -0.009 0.000 1.027 100 T CA -0.738 61.370 62.100 0.014 0.000 0.988 100 T CB 2.086 71.007 68.868 0.088 0.000 1.043 100 T HN 0.465 nan 8.240 nan 0.000 0.461 101 Q N 1.866 121.718 119.800 0.086 0.000 2.290 101 Q HA 0.418 4.768 4.340 0.017 0.000 0.259 101 Q C -1.511 174.655 176.000 0.277 0.000 0.941 101 Q CA -0.677 55.183 55.803 0.095 0.000 0.912 101 Q CB 0.926 29.696 28.738 0.053 0.000 1.244 101 Q HN 0.559 nan 8.270 nan 0.000 0.441 102 W N 1.698 122.947 121.300 -0.086 0.000 2.576 102 W HA 0.432 5.101 4.660 0.016 0.000 0.360 102 W C 0.146 176.591 176.519 -0.124 0.000 1.109 102 W CA -0.688 56.586 57.345 -0.119 0.000 1.237 102 W CB 1.648 31.032 29.460 -0.128 0.000 1.369 102 W HN 0.700 nan 8.180 nan 0.000 0.609 103 T N -1.247 113.297 114.554 -0.016 0.000 2.923 103 T HA 0.398 4.759 4.350 0.017 0.000 0.281 103 T C 0.942 175.608 174.700 -0.057 0.000 0.995 103 T CA -0.507 61.550 62.100 -0.072 0.000 0.985 103 T CB 1.798 70.567 68.868 -0.165 0.000 1.114 103 T HN 0.258 nan 8.240 nan 0.000 0.548 104 R N 0.186 120.666 120.500 -0.034 0.000 2.081 104 R HA 0.007 4.358 4.340 0.017 0.000 0.235 104 R C 2.389 178.673 176.300 -0.026 0.000 1.131 104 R CA 1.725 57.825 56.100 -0.001 0.000 0.960 104 R CB -0.781 29.524 30.300 0.009 0.000 0.856 104 R HN 0.891 nan 8.270 nan 0.000 0.436 105 E N -0.630 119.519 120.200 -0.084 0.000 2.153 105 E HA -0.197 4.163 4.350 0.017 0.000 0.194 105 E C 1.805 178.265 176.600 -0.232 0.000 0.988 105 E CA 1.438 57.793 56.400 -0.075 0.000 0.811 105 E CB -0.001 29.694 29.700 -0.009 0.000 0.746 105 E HN 0.343 nan 8.360 nan 0.000 0.466 106 M N -0.356 118.880 119.600 -0.607 0.000 2.175 106 M HA -0.143 4.347 4.480 0.017 0.000 0.264 106 M C 2.284 178.423 176.300 -0.268 0.000 1.063 106 M CA 0.860 55.547 55.300 -1.022 0.000 1.119 106 M CB 0.047 31.728 32.600 -1.532 0.000 1.377 106 M HN 0.012 nan 8.290 nan 0.000 0.415 107 V N 0.269 120.242 119.914 0.099 0.000 2.358 107 V HA -0.209 3.921 4.120 0.017 0.000 0.246 107 V C 2.378 178.708 176.094 0.394 0.000 1.047 107 V CA 1.629 64.182 62.300 0.422 0.000 1.035 107 V CB -0.607 31.393 31.823 0.295 0.000 0.658 107 V HN 0.394 nan 8.190 nan 0.000 0.452 108 E N -0.023 120.317 120.200 0.233 0.000 2.077 108 E HA -0.237 4.124 4.350 0.017 0.000 0.193 108 E C 2.198 178.965 176.600 0.280 0.000 0.989 108 E CA 1.411 57.943 56.400 0.219 0.000 0.800 108 E CB -0.231 29.549 29.700 0.134 0.000 0.746 108 E HN 0.669 nan 8.360 nan 0.000 0.452 109 E N 0.119 120.514 120.200 0.326 0.000 2.110 109 E HA -0.174 4.187 4.350 0.017 0.000 0.193 109 E C 1.815 178.781 176.600 0.610 0.000 0.988 109 E CA 1.152 57.837 56.400 0.474 0.000 0.804 109 E CB -0.462 29.590 29.700 0.586 0.000 0.745 109 E HN 0.332 nan 8.360 nan 0.000 0.458 110 W N 1.201 122.813 121.300 0.521 0.000 2.381 110 W HA -0.082 4.588 4.660 0.016 0.000 0.301 110 W C 1.824 178.545 176.519 0.337 0.000 1.205 110 W CA 1.844 59.483 57.345 0.491 0.000 1.285 110 W CB 0.016 29.852 29.460 0.627 0.000 1.133 110 W HN -0.025 nan 8.180 nan 0.000 0.521 111 K N 0.179 120.867 120.400 0.481 0.000 2.097 111 K HA -0.199 4.132 4.320 0.017 0.000 0.205 111 K C 2.091 178.684 176.600 -0.012 0.000 1.050 111 K CA 1.522 57.933 56.287 0.207 0.000 0.938 111 K CB -0.350 32.328 32.500 0.298 0.000 0.718 111 K HN 0.072 nan 8.250 nan 0.000 0.442 112 K N 0.797 121.237 120.400 0.066 0.000 2.057 112 K HA -0.167 4.163 4.320 0.017 0.000 0.207 112 K C 2.011 178.601 176.600 -0.017 0.000 1.049 112 K CA 1.542 57.834 56.287 0.008 0.000 0.931 112 K CB -0.097 32.409 32.500 0.010 0.000 0.714 112 K HN 0.160 nan 8.250 nan 0.000 0.440 113 C N 0.446 119.717 119.300 -0.047 0.000 2.446 113 C HA -0.006 4.464 4.460 0.017 0.000 0.277 113 C C 2.748 177.230 174.990 -0.847 0.000 1.275 113 C CA 0.647 59.522 59.018 -0.238 0.000 1.727 113 C CB -0.862 26.731 27.740 -0.246 0.000 2.010 113 C HN 0.567 nan 8.230 nan 0.000 0.486 114 R N 0.916 120.679 120.500 -1.230 0.000 2.105 114 R HA -0.154 4.196 4.340 0.017 0.000 0.239 114 R C 0.990 177.052 176.300 -0.396 0.000 1.135 114 R CA 1.987 57.407 56.100 -1.134 0.000 0.967 114 R CB -0.313 29.500 30.300 -0.811 0.000 0.861 114 R HN 0.500 nan 8.270 nan 0.000 0.442 115 D N -0.500 119.754 120.400 -0.243 0.000 2.360 115 D HA 0.012 4.662 4.640 0.017 0.000 0.210 115 D C -0.401 175.858 176.300 -0.069 0.000 1.047 115 D CA 0.445 54.385 54.000 -0.100 0.000 0.854 115 D CB 0.399 41.166 40.800 -0.055 0.000 0.936 115 D HN 0.136 nan 8.370 nan 0.000 0.514 116 D N 0.881 121.237 120.400 -0.073 0.000 2.378 116 D HA 0.113 4.763 4.640 0.017 0.000 0.265 116 D C 1.005 177.296 176.300 -0.015 0.000 1.229 116 D CA -0.419 53.576 54.000 -0.008 0.000 0.914 116 D CB 0.460 41.294 40.800 0.058 0.000 1.140 116 D HN -0.046 nan 8.370 nan 0.000 0.516 117 I N 2.203 122.668 120.570 -0.175 0.000 2.264 117 I HA -0.237 3.943 4.170 0.017 0.000 0.248 117 I C 1.561 177.676 176.117 -0.004 0.000 1.111 117 I CA 1.080 62.194 61.300 -0.310 0.000 1.382 117 I CB 0.490 38.231 38.000 -0.430 0.000 1.060 117 I HN 0.176 nan 8.210 nan 0.000 0.418 118 V N 0.314 120.243 119.914 0.024 0.000 2.358 118 V HA -0.315 3.816 4.120 0.017 0.000 0.246 118 V C 2.196 178.345 176.094 0.092 0.000 1.047 118 V CA 2.135 64.463 62.300 0.047 0.000 1.035 118 V CB -0.958 30.885 31.823 0.033 0.000 0.658 118 V HN 0.586 nan 8.190 nan 0.000 0.452 119 Y N 0.474 120.798 120.300 0.041 0.000 2.181 119 Y HA -0.287 4.274 4.550 0.018 0.000 0.288 119 Y C 2.230 178.219 175.900 0.148 0.000 1.146 119 Y CA 1.803 59.946 58.100 0.070 0.000 1.164 119 Y CB -0.537 37.970 38.460 0.078 0.000 0.982 119 Y HN 0.291 nan 8.280 nan 0.000 0.515 120 F N 0.688 120.625 119.950 -0.022 0.000 2.095 120 F HA -0.175 4.362 4.527 0.016 0.000 0.298 120 F C 2.289 178.099 175.800 0.017 0.000 1.104 120 F CA 1.929 59.936 58.000 0.012 0.000 1.232 120 F CB -0.781 38.244 39.000 0.042 0.000 0.987 120 F HN 0.086 nan 8.300 nan 0.000 0.475 121 A N 0.424 123.186 122.820 -0.097 0.000 1.858 121 A HA -0.212 4.119 4.320 0.017 0.000 0.216 121 A C 2.016 179.452 177.584 -0.247 0.000 1.190 121 A CA 1.881 53.797 52.037 -0.202 0.000 0.617 121 A CB -0.945 18.040 19.000 -0.024 0.000 0.827 121 A HN 0.605 nan 8.150 nan 0.000 0.443 122 E N -0.955 119.121 120.200 -0.208 0.000 2.511 122 E HA -0.009 4.352 4.350 0.017 0.000 0.196 122 E C 1.094 177.500 176.600 -0.323 0.000 1.066 122 E CA 0.964 57.234 56.400 -0.217 0.000 0.871 122 E CB -0.012 29.602 29.700 -0.143 0.000 0.863 122 E HN 0.615 nan 8.360 nan 0.000 0.520 123 T N -0.866 113.399 114.554 -0.483 0.000 3.026 123 T HA 0.048 4.408 4.350 0.017 0.000 0.245 123 T C 0.717 174.892 174.700 -0.876 0.000 1.004 123 T CA 0.294 61.957 62.100 -0.728 0.000 1.069 123 T CB 0.143 68.357 68.868 -1.090 0.000 1.005 123 T HN 0.172 nan 8.240 nan 0.000 0.472 124 Y N 0.167 120.224 120.300 -0.404 0.000 2.588 124 Y HA 0.459 5.019 4.550 0.016 0.000 0.247 124 Y C 0.530 176.218 175.900 -0.352 0.000 1.157 124 Y CA -1.166 56.730 58.100 -0.340 0.000 1.215 124 Y CB 0.323 38.583 38.460 -0.334 0.000 1.245 124 Y HN 0.149 nan 8.280 nan 0.000 0.534 125 C N 0.559 119.701 119.300 -0.263 0.000 2.529 125 C HA 0.954 5.424 4.460 0.017 0.000 0.329 125 C C 0.522 175.443 174.990 -0.115 0.000 1.194 125 C CA -0.712 58.198 59.018 -0.179 0.000 1.779 125 C CB 0.944 28.561 27.740 -0.204 0.000 2.322 125 C HN 0.421 nan 8.230 nan 0.000 0.500 126 A N 1.140 123.927 122.820 -0.056 0.000 2.524 126 A HA 1.020 5.351 4.320 0.017 0.000 0.286 126 A C -1.293 176.292 177.584 0.001 0.000 1.203 126 A CA -0.478 51.540 52.037 -0.033 0.000 0.736 126 A CB 1.030 20.017 19.000 -0.021 0.000 1.322 126 A HN 1.099 nan 8.150 nan 0.000 0.424 127 I N -3.464 117.118 120.570 0.020 0.000 2.994 127 I HA 0.658 4.839 4.170 0.017 0.000 0.306 127 I C -0.559 175.601 176.117 0.071 0.000 1.195 127 I CA -0.493 60.834 61.300 0.045 0.000 1.001 127 I CB 1.984 40.014 38.000 0.050 0.000 1.244 127 I HN 0.309 nan 8.210 nan 0.000 0.437 128 T N 2.193 116.791 114.554 0.073 0.000 2.727 128 T HA 0.309 4.669 4.350 0.017 0.000 0.298 128 T C -0.381 174.389 174.700 0.116 0.000 0.942 128 T CA 0.084 62.239 62.100 0.091 0.000 0.997 128 T CB -0.419 68.488 68.868 0.065 0.000 0.917 128 T HN 0.625 nan 8.240 nan 0.000 0.487 129 H N 1.949 121.064 119.070 0.075 0.000 2.615 129 H HA 0.267 4.833 4.556 0.017 0.000 0.363 129 H C 1.238 176.604 175.328 0.062 0.000 1.148 129 H CA -0.507 55.599 56.048 0.097 0.000 1.401 129 H CB 0.577 30.448 29.762 0.182 0.000 1.461 129 H HN 0.463 nan 8.280 nan 0.000 0.588 130 I N 1.417 121.911 120.570 -0.127 0.000 2.163 130 I HA -0.252 3.928 4.170 0.017 0.000 0.243 130 I C 1.692 177.821 176.117 0.020 0.000 1.085 130 I CA 2.154 63.423 61.300 -0.052 0.000 1.347 130 I CB -0.141 37.794 38.000 -0.108 0.000 1.044 130 I HN 0.885 nan 8.210 nan 0.000 0.408 131 D N -2.645 117.785 120.400 0.050 0.000 2.470 131 D HA -0.107 4.543 4.640 0.017 0.000 0.238 131 D C 1.969 178.283 176.300 0.024 0.000 1.054 131 D CA 0.409 54.395 54.000 -0.024 0.000 0.896 131 D CB -0.657 40.048 40.800 -0.159 0.000 1.118 131 D HN 0.281 nan 8.370 nan 0.000 0.497 132 Y N 1.871 122.279 120.300 0.181 0.000 2.373 132 Y HA 0.244 4.804 4.550 0.016 0.000 0.293 132 Y C 2.083 178.011 175.900 0.046 0.000 1.129 132 Y CA 0.747 58.865 58.100 0.031 0.000 1.226 132 Y CB -0.322 38.023 38.460 -0.192 0.000 1.000 132 Y HN 0.317 nan 8.280 nan 0.000 0.549 133 G N -0.577 108.378 108.800 0.257 0.000 2.482 133 G HA2 -0.213 3.757 3.960 0.017 0.000 0.214 133 G HA3 -0.213 3.757 3.960 0.017 0.000 0.214 133 G C -1.053 173.934 174.900 0.145 0.000 1.271 133 G CA -0.590 44.605 45.100 0.159 0.000 0.944 133 G HN -0.046 nan 8.290 nan 0.000 0.568 134 V N 2.209 122.175 119.914 0.086 0.000 2.381 134 V HA 0.458 4.588 4.120 0.017 0.000 0.257 134 V C 1.090 177.203 176.094 0.031 0.000 1.057 134 V CA 0.863 63.199 62.300 0.060 0.000 1.013 134 V CB -0.643 31.204 31.823 0.040 0.000 1.069 134 V HN 0.878 nan 8.190 nan 0.000 0.484 135 I N 1.692 122.280 120.570 0.029 0.000 2.957 135 I HA 0.652 4.832 4.170 0.017 0.000 0.310 135 I C 0.030 176.119 176.117 -0.045 0.000 1.063 135 I CA -1.385 59.899 61.300 -0.027 0.000 1.033 135 I CB 1.769 39.734 38.000 -0.059 0.000 1.230 135 I HN 0.235 nan 8.210 nan 0.000 0.447 136 K N 2.118 122.464 120.400 -0.090 0.000 2.448 136 K HA 0.198 4.528 4.320 0.017 0.000 0.278 136 K C -0.419 176.123 176.600 -0.097 0.000 1.009 136 K CA -0.280 55.938 56.287 -0.116 0.000 0.995 136 K CB 1.448 33.851 32.500 -0.161 0.000 0.917 136 K HN 0.467 nan 8.250 nan 0.000 0.481 137 V N 3.645 123.502 119.914 -0.094 0.000 2.614 137 V HA -0.001 4.130 4.120 0.017 0.000 0.291 137 V C -0.350 175.682 176.094 -0.102 0.000 1.049 137 V CA -0.032 62.223 62.300 -0.076 0.000 1.038 137 V CB 1.028 32.815 31.823 -0.060 0.000 0.980 137 V HN 0.657 nan 8.190 nan 0.000 0.481 138 Q N 6.262 125.999 119.800 -0.106 0.000 2.400 138 Q HA 0.442 4.792 4.340 0.017 0.000 0.255 138 Q C -0.747 175.184 176.000 -0.115 0.000 1.008 138 Q CA -0.410 55.312 55.803 -0.135 0.000 0.841 138 Q CB 1.659 30.268 28.738 -0.215 0.000 1.220 138 Q HN 0.705 nan 8.270 nan 0.000 0.474 139 L N 2.597 123.762 121.223 -0.098 0.000 2.483 139 L HA 0.158 4.509 4.340 0.017 0.000 0.276 139 L C 0.712 177.532 176.870 -0.084 0.000 1.213 139 L CA 0.184 54.963 54.840 -0.101 0.000 0.843 139 L CB 0.163 42.158 42.059 -0.106 0.000 1.107 139 L HN 0.409 nan 8.230 nan 0.000 0.487 140 R N 1.208 121.646 120.500 -0.104 0.000 2.615 140 R HA 0.028 4.378 4.340 0.017 0.000 0.270 140 R C 0.602 176.877 176.300 -0.042 0.000 1.081 140 R CA -0.788 55.303 56.100 -0.015 0.000 1.154 140 R CB 0.583 30.907 30.300 0.040 0.000 1.063 140 R HN 0.554 nan 8.270 nan 0.000 0.519 141 D N 1.071 121.526 120.400 0.092 0.000 2.133 141 D HA -0.234 4.416 4.640 0.017 0.000 0.195 141 D C 1.724 178.081 176.300 0.095 0.000 0.997 141 D CA 1.808 55.871 54.000 0.104 0.000 0.840 141 D CB -0.236 40.672 40.800 0.180 0.000 0.947 141 D HN 0.654 nan 8.370 nan 0.000 0.452 142 Y N 0.917 121.289 120.300 0.121 0.000 2.293 142 Y HA -0.073 4.487 4.550 0.017 0.000 0.291 142 Y C 2.039 177.993 175.900 0.090 0.000 1.137 142 Y CA 1.136 59.336 58.100 0.167 0.000 1.202 142 Y CB -0.727 37.842 38.460 0.181 0.000 0.990 142 Y HN -0.034 nan 8.280 nan 0.000 0.537 143 Q N 0.540 119.778 119.800 -0.937 0.000 2.119 143 Q HA -0.141 4.209 4.340 0.017 0.000 0.201 143 Q C 2.410 178.224 176.000 -0.309 0.000 0.972 143 Q CA 1.465 56.830 55.803 -0.731 0.000 0.847 143 Q CB -0.239 28.109 28.738 -0.650 0.000 0.903 143 Q HN 0.573 nan 8.270 nan 0.000 0.433 144 R N 0.869 121.248 120.500 -0.201 0.000 2.081 144 R HA -0.168 4.182 4.340 0.017 0.000 0.235 144 R C 1.256 177.497 176.300 -0.098 0.000 1.131 144 R CA 1.789 57.826 56.100 -0.105 0.000 0.960 144 R CB 0.045 30.316 30.300 -0.049 0.000 0.856 144 R HN 0.199 nan 8.270 nan 0.000 0.436 145 D N 0.334 120.687 120.400 -0.077 0.000 2.117 145 D HA -0.198 4.453 4.640 0.017 0.000 0.198 145 D C 1.847 177.970 176.300 -0.295 0.000 0.982 145 D CA 1.281 55.234 54.000 -0.079 0.000 0.828 145 D CB -0.180 40.675 40.800 0.092 0.000 0.967 145 D HN 0.307 nan 8.370 nan 0.000 0.464 146 M N 0.125 119.456 119.600 -0.448 0.000 2.132 146 M HA -0.105 4.385 4.480 0.017 0.000 0.263 146 M C 2.055 178.131 176.300 -0.374 0.000 1.065 146 M CA 1.027 55.949 55.300 -0.629 0.000 1.122 146 M CB 0.062 32.410 32.600 -0.420 0.000 1.365 146 M HN -0.027 nan 8.290 nan 0.000 0.411 147 L N -0.080 120.996 121.223 -0.245 0.000 2.046 147 L HA -0.265 4.085 4.340 0.017 0.000 0.208 147 L C 2.389 179.180 176.870 -0.131 0.000 1.077 147 L CA 1.500 56.245 54.840 -0.159 0.000 0.747 147 L CB -0.542 41.476 42.059 -0.069 0.000 0.896 147 L HN 0.293 nan 8.230 nan 0.000 0.432 148 K N -0.053 120.277 120.400 -0.115 0.000 2.097 148 K HA -0.139 4.191 4.320 0.017 0.000 0.206 148 K C 2.015 178.571 176.600 -0.074 0.000 1.049 148 K CA 1.244 57.490 56.287 -0.069 0.000 0.933 148 K CB -0.102 32.370 32.500 -0.046 0.000 0.717 148 K HN 0.290 nan 8.250 nan 0.000 0.442 149 I N 0.789 121.280 120.570 -0.131 0.000 2.286 149 I HA -0.246 3.934 4.170 0.017 0.000 0.245 149 I C 2.380 178.423 176.117 -0.123 0.000 1.104 149 I CA 1.124 62.364 61.300 -0.101 0.000 1.397 149 I CB -0.178 37.753 38.000 -0.113 0.000 1.072 149 I HN 0.166 nan 8.210 nan 0.000 0.417 150 M N -0.328 119.115 119.600 -0.261 0.000 2.213 150 M HA -0.203 4.287 4.480 0.017 0.000 0.263 150 M C 2.493 178.681 176.300 -0.187 0.000 1.062 150 M CA 1.581 56.627 55.300 -0.422 0.000 1.105 150 M CB -0.421 31.540 32.600 -1.065 0.000 1.385 150 M HN 0.189 nan 8.290 nan 0.000 0.417 151 S N -0.019 115.681 115.700 0.000 0.000 2.395 151 S HA -0.074 4.406 4.470 0.017 0.000 0.225 151 S C 1.988 176.669 174.600 0.136 0.000 1.027 151 S CA 1.457 59.801 58.200 0.239 0.000 0.965 151 S CB -0.080 63.246 63.200 0.211 0.000 0.812 151 S HN 0.590 nan 8.310 nan 0.000 0.482 152 S N 0.089 115.824 115.700 0.058 0.000 2.470 152 S HA 0.238 4.718 4.470 0.017 0.000 0.225 152 S C 0.528 175.152 174.600 0.040 0.000 1.006 152 S CA -0.061 58.168 58.200 0.049 0.000 0.934 152 S CB -0.076 63.142 63.200 0.029 0.000 0.778 152 S HN 0.153 nan 8.310 nan 0.000 0.517 153 K N 1.472 121.887 120.400 0.025 0.000 2.123 153 K HA 0.377 4.707 4.320 0.017 0.000 0.259 153 K C 0.771 177.373 176.600 0.005 0.000 0.960 153 K CA -0.617 55.678 56.287 0.012 0.000 0.872 153 K CB 1.445 33.950 32.500 0.008 0.000 1.079 153 K HN 0.162 nan 8.250 nan 0.000 0.440 154 R N 1.640 122.129 120.500 -0.019 0.000 2.092 154 R HA 0.078 4.428 4.340 0.017 0.000 0.231 154 R C 0.096 176.337 176.300 -0.098 0.000 1.119 154 R CA 1.224 57.303 56.100 -0.035 0.000 0.970 154 R CB 0.331 30.602 30.300 -0.049 0.000 0.864 154 R HN 0.513 nan 8.270 nan 0.000 0.440 155 M N 0.194 119.681 119.600 -0.188 0.000 2.327 155 M HA 0.236 4.726 4.480 0.017 0.000 0.298 155 M C -0.980 175.245 176.300 -0.126 0.000 1.065 155 M CA -0.553 54.528 55.300 -0.365 0.000 0.916 155 M CB 2.451 34.415 32.600 -1.060 0.000 1.630 155 M HN -0.120 nan 8.290 nan 0.000 0.442 156 T N 1.903 116.538 114.554 0.136 0.000 2.893 156 T HA 0.678 5.038 4.350 0.017 0.000 0.293 156 T C -1.933 173.079 174.700 0.521 0.000 1.027 156 T CA -0.626 61.655 62.100 0.302 0.000 0.988 156 T CB 1.956 70.908 68.868 0.140 0.000 1.043 156 T HN 0.572 nan 8.240 nan 0.000 0.461 157 V N 5.088 125.318 119.914 0.527 0.000 2.483 157 V HA 0.644 4.775 4.120 0.017 0.000 0.297 157 V C -0.871 175.571 176.094 0.579 0.000 1.027 157 V CA -0.563 62.043 62.300 0.511 0.000 0.855 157 V CB 0.731 32.801 31.823 0.411 0.000 0.995 157 V HN 1.152 nan 8.190 nan 0.000 0.424 158 C N 5.881 125.460 119.300 0.466 0.000 2.298 158 C HA 0.530 5.000 4.460 0.017 0.000 0.323 158 C C 0.091 175.192 174.990 0.184 0.000 1.284 158 C CA -0.716 58.548 59.018 0.410 0.000 1.577 158 C CB 0.576 28.532 27.740 0.361 0.000 2.249 158 C HN 0.887 nan 8.230 nan 0.000 0.497 159 N N 3.540 122.208 118.700 -0.054 0.000 2.527 159 N HA 0.623 5.373 4.740 0.017 0.000 0.236 159 N C -0.964 174.360 175.510 -0.309 0.000 0.999 159 N CA -0.036 52.781 53.050 -0.390 0.000 0.935 159 N CB 0.205 37.965 38.487 -1.212 0.000 1.132 159 N HN 0.628 nan 8.380 nan 0.000 0.511 160 L N 0.825 121.901 121.223 -0.245 0.000 2.303 160 L HA 0.618 4.968 4.340 0.017 0.000 0.266 160 L C 0.713 177.434 176.870 -0.248 0.000 1.011 160 L CA -1.049 53.661 54.840 -0.216 0.000 0.818 160 L CB 1.737 43.722 42.059 -0.123 0.000 1.326 160 L HN 0.478 nan 8.230 nan 0.000 0.435 161 S N -0.168 115.391 115.700 -0.235 0.000 2.738 161 S HA 0.592 5.072 4.470 0.017 0.000 0.284 161 S C -0.293 174.193 174.600 -0.190 0.000 1.146 161 S CA -0.943 57.123 58.200 -0.224 0.000 0.997 161 S CB 1.283 64.391 63.200 -0.153 0.000 1.081 161 S HN 0.694 nan 8.310 nan 0.000 0.553 162 R N -0.522 119.843 120.500 -0.225 0.000 2.560 162 R HA 0.365 4.716 4.340 0.017 0.000 0.270 162 R C -0.718 175.565 176.300 -0.028 0.000 1.074 162 R CA -0.467 55.537 56.100 -0.160 0.000 1.140 162 R CB -0.295 29.862 30.300 -0.239 0.000 1.073 162 R HN 0.724 nan 8.270 nan 0.000 0.527 163 Q N 0.513 120.310 119.800 -0.006 0.000 2.453 163 Q HA -0.167 4.183 4.340 0.017 0.000 0.330 163 Q C -0.018 176.011 176.000 0.048 0.000 1.417 163 Q CA 0.496 56.328 55.803 0.048 0.000 0.902 163 Q CB -1.091 27.711 28.738 0.106 0.000 1.154 163 Q HN 0.702 nan 8.270 nan 0.000 0.395 164 L N -1.605 119.631 121.223 0.023 0.000 2.664 164 L HA 0.235 4.585 4.340 0.017 0.000 0.233 164 L C 1.343 178.334 176.870 0.202 0.000 1.113 164 L CA 0.550 55.403 54.840 0.022 0.000 0.896 164 L CB 0.495 42.422 42.059 -0.220 0.000 1.163 164 L HN 0.640 nan 8.230 nan 0.000 0.497 165 G N 1.823 110.719 108.800 0.160 0.000 2.142 165 G HA2 -0.320 3.650 3.960 0.017 0.000 0.225 165 G HA3 -0.320 3.650 3.960 0.017 0.000 0.225 165 G C 0.869 175.891 174.900 0.203 0.000 1.015 165 G CA 0.665 45.867 45.100 0.168 0.000 0.716 165 G HN 0.487 nan 8.290 nan 0.000 0.508 166 K N -0.835 119.693 120.400 0.213 0.000 2.211 166 K HA 0.075 4.406 4.320 0.017 0.000 0.203 166 K C 2.029 178.705 176.600 0.127 0.000 1.050 166 K CA 2.143 58.560 56.287 0.216 0.000 0.945 166 K CB -0.474 32.145 32.500 0.197 0.000 0.732 166 K HN 0.212 nan 8.250 nan 0.000 0.451 167 T N 0.576 115.189 114.554 0.099 0.000 2.833 167 T HA -0.109 4.251 4.350 0.017 0.000 0.269 167 T C 1.592 176.326 174.700 0.057 0.000 1.054 167 T CA 1.797 63.941 62.100 0.073 0.000 1.135 167 T CB -0.544 68.363 68.868 0.065 0.000 0.869 167 T HN 0.433 nan 8.240 nan 0.000 0.466 168 T N 1.501 116.092 114.554 0.062 0.000 2.708 168 T HA -0.085 4.275 4.350 0.017 0.000 0.266 168 T C 2.081 176.807 174.700 0.043 0.000 1.037 168 T CA 1.171 63.300 62.100 0.048 0.000 1.146 168 T CB -0.579 68.314 68.868 0.042 0.000 0.865 168 T HN 0.226 nan 8.240 nan 0.000 0.435 169 V N 1.170 121.104 119.914 0.034 0.000 2.453 169 V HA -0.103 4.027 4.120 0.017 0.000 0.247 169 V C 2.423 178.552 176.094 0.058 0.000 1.048 169 V CA 1.415 63.728 62.300 0.022 0.000 1.049 169 V CB -0.485 31.317 31.823 -0.036 0.000 0.672 169 V HN 0.347 nan 8.190 nan 0.000 0.457 170 V N 0.858 120.788 119.914 0.027 0.000 2.343 170 V HA -0.222 3.908 4.120 0.017 0.000 0.247 170 V C 2.895 179.001 176.094 0.020 0.000 1.051 170 V CA 2.165 64.445 62.300 -0.033 0.000 1.036 170 V CB -1.360 30.349 31.823 -0.191 0.000 0.654 170 V HN 0.661 nan 8.190 nan 0.000 0.451 171 A N -0.017 122.820 122.820 0.028 0.000 1.883 171 A HA -0.211 4.120 4.320 0.017 0.000 0.217 171 A C 2.188 179.843 177.584 0.117 0.000 1.186 171 A CA 2.130 54.198 52.037 0.052 0.000 0.624 171 A CB -0.591 18.442 19.000 0.054 0.000 0.822 171 A HN 0.504 nan 8.150 nan 0.000 0.444 172 I N -1.859 118.801 120.570 0.150 0.000 2.226 172 I HA -0.235 3.945 4.170 0.017 0.000 0.245 172 I C 2.360 178.664 176.117 0.312 0.000 1.100 172 I CA 1.598 63.041 61.300 0.239 0.000 1.374 172 I CB -0.331 37.783 38.000 0.190 0.000 1.057 172 I HN 0.467 nan 8.210 nan 0.000 0.413 173 F N 1.653 121.667 119.950 0.106 0.000 2.102 173 F HA -0.194 4.343 4.527 0.017 0.000 0.298 173 F C 2.165 178.057 175.800 0.153 0.000 1.105 173 F CA 1.682 59.741 58.000 0.099 0.000 1.239 173 F CB -0.336 38.660 39.000 -0.008 0.000 0.991 173 F HN -0.122 nan 8.300 nan 0.000 0.474 174 L N -0.204 120.987 121.223 -0.053 0.000 2.093 174 L HA -0.129 4.221 4.340 0.017 0.000 0.208 174 L C 2.796 179.669 176.870 0.004 0.000 1.085 174 L CA 1.012 55.787 54.840 -0.108 0.000 0.755 174 L CB -1.301 40.742 42.059 -0.026 0.000 0.904 174 L HN 0.247 nan 8.230 nan 0.000 0.435 175 A N -0.236 122.637 122.820 0.088 0.000 1.877 175 A HA -0.304 4.026 4.320 0.017 0.000 0.216 175 A C 2.126 179.761 177.584 0.085 0.000 1.186 175 A CA 2.034 54.150 52.037 0.132 0.000 0.620 175 A CB -0.868 18.281 19.000 0.248 0.000 0.822 175 A HN 0.514 nan 8.150 nan 0.000 0.443 176 H N -1.897 117.181 119.070 0.013 0.000 2.321 176 H HA -0.154 4.412 4.556 0.017 0.000 0.300 176 H C 1.702 176.986 175.328 -0.074 0.000 1.087 176 H CA 2.133 58.084 56.048 -0.163 0.000 1.319 176 H CB -0.365 29.263 29.762 -0.223 0.000 1.379 176 H HN 0.423 nan 8.280 nan 0.000 0.501 177 F N 0.901 120.690 119.950 -0.268 0.000 2.069 177 F HA -0.209 4.328 4.527 0.016 0.000 0.298 177 F C 2.480 178.152 175.800 -0.213 0.000 1.113 177 F CA 1.932 59.756 58.000 -0.295 0.000 1.214 177 F CB -0.766 37.974 39.000 -0.434 0.000 0.978 177 F HN 0.181 nan 8.300 nan 0.000 0.474 178 V N -2.865 116.951 119.914 -0.164 0.000 2.871 178 V HA -0.153 3.977 4.120 0.017 0.000 0.256 178 V C 2.135 178.064 176.094 -0.275 0.000 1.082 178 V CA 1.472 63.642 62.300 -0.217 0.000 1.105 178 V CB -1.605 30.187 31.823 -0.053 0.000 0.713 178 V HN 0.464 nan 8.190 nan 0.000 0.473 179 C N -0.336 118.750 119.300 -0.358 0.000 2.533 179 C HA 0.330 4.801 4.460 0.017 0.000 0.272 179 C C 1.832 176.302 174.990 -0.867 0.000 1.371 179 C CA 0.360 59.031 59.018 -0.579 0.000 1.758 179 C CB -1.170 26.146 27.740 -0.706 0.000 1.972 179 C HN 0.618 nan 8.230 nan 0.000 0.522 180 F N 0.648 120.305 119.950 -0.489 0.000 2.698 180 F HA 0.322 4.859 4.527 0.018 0.000 0.304 180 F C 0.517 176.120 175.800 -0.328 0.000 1.108 180 F CA 0.001 57.714 58.000 -0.478 0.000 1.263 180 F CB -0.087 38.384 39.000 -0.882 0.000 1.013 180 F HN 0.154 nan 8.300 nan 0.000 0.532 181 N N 1.384 119.930 118.700 -0.256 0.000 2.235 181 N HA 0.266 5.017 4.740 0.017 0.000 0.293 181 N C -1.061 174.311 175.510 -0.229 0.000 1.083 181 N CA -0.663 52.218 53.050 -0.282 0.000 0.801 181 N CB 2.676 40.794 38.487 -0.614 0.000 1.559 181 N HN 0.131 nan 8.380 nan 0.000 0.472 182 K N 0.103 120.420 120.400 -0.139 0.000 2.123 182 K HA 0.353 4.683 4.320 0.017 0.000 0.259 182 K C -0.662 175.882 176.600 -0.093 0.000 0.960 182 K CA -0.405 55.819 56.287 -0.105 0.000 0.872 182 K CB 1.302 33.763 32.500 -0.065 0.000 1.079 182 K HN 0.350 nan 8.250 nan 0.000 0.440 183 D N 0.806 121.163 120.400 -0.071 0.000 2.751 183 D HA -0.115 4.535 4.640 0.017 0.000 0.233 183 D C -0.893 175.394 176.300 -0.021 0.000 1.149 183 D CA 1.107 55.084 54.000 -0.039 0.000 0.682 183 D CB -0.408 40.376 40.800 -0.027 0.000 1.068 183 D HN 0.471 nan 8.370 nan 0.000 0.429 184 K N 0.301 120.674 120.400 -0.044 0.000 2.293 184 K HA 0.637 4.967 4.320 0.017 0.000 0.267 184 K C 0.049 176.721 176.600 0.121 0.000 1.010 184 K CA -0.540 55.764 56.287 0.028 0.000 0.875 184 K CB 1.861 34.281 32.500 -0.134 0.000 1.106 184 K HN 0.139 nan 8.250 nan 0.000 0.450 185 A N 3.271 126.200 122.820 0.181 0.000 2.276 185 A HA 0.470 4.801 4.320 0.017 0.000 0.300 185 A C -0.193 177.619 177.584 0.379 0.000 1.235 185 A CA -0.604 51.573 52.037 0.233 0.000 0.867 185 A CB 0.382 19.482 19.000 0.166 0.000 1.137 185 A HN 0.386 nan 8.150 nan 0.000 0.527 186 V N 2.363 122.492 119.914 0.359 0.000 2.435 186 V HA 0.689 4.819 4.120 0.017 0.000 0.290 186 V C 0.811 177.090 176.094 0.308 0.000 1.030 186 V CA -0.099 62.394 62.300 0.320 0.000 0.881 186 V CB 1.748 33.722 31.823 0.252 0.000 0.983 186 V HN 1.064 nan 8.190 nan 0.000 0.445 187 G N 4.480 113.311 108.800 0.053 0.000 2.478 187 G HA2 0.717 4.687 3.960 0.017 0.000 0.317 187 G HA3 0.717 4.687 3.960 0.017 0.000 0.317 187 G C -0.911 173.973 174.900 -0.027 0.000 1.259 187 G CA -0.529 44.484 45.100 -0.145 0.000 0.933 187 G HN 0.621 nan 8.290 nan 0.000 0.478 188 I N 2.367 123.045 120.570 0.180 0.000 2.321 188 I HA 0.290 4.471 4.170 0.017 0.000 0.291 188 I C -0.812 175.414 176.117 0.181 0.000 0.998 188 I CA -0.645 60.781 61.300 0.209 0.000 1.227 188 I CB 1.649 39.788 38.000 0.231 0.000 1.368 188 I HN 0.055 nan 8.210 nan 0.000 0.466 189 L N 6.348 127.625 121.223 0.090 0.000 2.346 189 L HA 0.869 5.220 4.340 0.017 0.000 0.276 189 L C -0.001 176.904 176.870 0.059 0.000 1.006 189 L CA -0.258 54.640 54.840 0.096 0.000 0.817 189 L CB 1.666 43.772 42.059 0.079 0.000 1.272 189 L HN 0.740 nan 8.230 nan 0.000 0.421 190 A N 0.454 123.334 122.820 0.100 0.000 2.588 190 A HA 0.477 4.807 4.320 0.017 0.000 0.290 190 A C 0.329 178.006 177.584 0.155 0.000 1.136 190 A CA -0.296 51.794 52.037 0.090 0.000 0.681 190 A CB 0.533 19.577 19.000 0.073 0.000 1.282 190 A HN 0.767 nan 8.150 nan 0.000 0.421 191 H N 0.562 119.662 119.070 0.050 0.000 2.290 191 H HA 0.043 4.610 4.556 0.018 0.000 0.298 191 H C 0.069 175.436 175.328 0.064 0.000 1.087 191 H CA 2.288 58.377 56.048 0.068 0.000 1.291 191 H CB 0.196 29.996 29.762 0.063 0.000 1.369 191 H HN 0.320 nan 8.280 nan 0.000 0.492 192 K N -0.537 119.824 120.400 -0.065 0.000 2.164 192 K HA 0.289 4.619 4.320 0.017 0.000 0.258 192 K C 1.330 177.914 176.600 -0.025 0.000 0.951 192 K CA 0.060 56.269 56.287 -0.130 0.000 0.844 192 K CB 1.479 33.900 32.500 -0.131 0.000 1.099 192 K HN 0.385 nan 8.250 nan 0.000 0.435 193 G N 0.957 109.744 108.800 -0.022 0.000 2.450 193 G HA2 -0.271 3.700 3.960 0.017 0.000 0.220 193 G HA3 -0.271 3.700 3.960 0.017 0.000 0.220 193 G C 1.343 176.236 174.900 -0.011 0.000 1.130 193 G CA 1.353 46.453 45.100 -0.001 0.000 0.760 193 G HN 0.623 nan 8.290 nan 0.000 0.557 194 S N 0.332 116.021 115.700 -0.018 0.000 2.399 194 S HA -0.071 4.409 4.470 0.017 0.000 0.231 194 S C 2.350 176.949 174.600 -0.002 0.000 1.022 194 S CA 1.452 59.643 58.200 -0.014 0.000 0.983 194 S CB -0.332 62.858 63.200 -0.016 0.000 0.803 194 S HN 0.355 nan 8.310 nan 0.000 0.480 195 M N 1.768 121.373 119.600 0.009 0.000 2.132 195 M HA -0.026 4.464 4.480 0.017 0.000 0.263 195 M C 2.503 178.829 176.300 0.043 0.000 1.065 195 M CA 1.493 56.809 55.300 0.027 0.000 1.122 195 M CB -0.576 32.047 32.600 0.039 0.000 1.365 195 M HN 0.318 nan 8.290 nan 0.000 0.411 196 S N 0.604 116.331 115.700 0.045 0.000 2.383 196 S HA -0.040 4.440 4.470 0.017 0.000 0.227 196 S C 2.109 176.724 174.600 0.024 0.000 1.026 196 S CA 1.180 59.417 58.200 0.061 0.000 0.981 196 S CB -0.397 62.842 63.200 0.065 0.000 0.818 196 S HN 0.551 nan 8.310 nan 0.000 0.472 197 A N 1.302 124.116 122.820 -0.009 0.000 1.972 197 A HA -0.139 4.191 4.320 0.017 0.000 0.219 197 A C 2.000 179.570 177.584 -0.022 0.000 1.169 197 A CA 1.639 53.655 52.037 -0.036 0.000 0.635 197 A CB -0.478 18.496 19.000 -0.043 0.000 0.810 197 A HN 0.563 nan 8.150 nan 0.000 0.446 198 E N -0.394 119.807 120.200 0.002 0.000 2.072 198 E HA -0.099 4.261 4.350 0.017 0.000 0.190 198 E C 1.828 178.441 176.600 0.021 0.000 0.982 198 E CA 1.219 57.625 56.400 0.011 0.000 0.803 198 E CB -0.073 29.639 29.700 0.020 0.000 0.755 198 E HN 0.317 nan 8.360 nan 0.000 0.453 199 V N 1.164 121.105 119.914 0.045 0.000 2.343 199 V HA -0.233 3.898 4.120 0.017 0.000 0.247 199 V C 2.360 178.465 176.094 0.020 0.000 1.051 199 V CA 1.456 63.791 62.300 0.059 0.000 1.036 199 V CB -0.491 31.414 31.823 0.137 0.000 0.654 199 V HN 0.348 nan 8.190 nan 0.000 0.451 200 L N 0.852 122.074 121.223 -0.001 0.000 2.046 200 L HA -0.185 4.165 4.340 0.017 0.000 0.208 200 L C 2.044 178.861 176.870 -0.088 0.000 1.077 200 L CA 2.506 57.313 54.840 -0.054 0.000 0.747 200 L CB -0.874 41.131 42.059 -0.089 0.000 0.896 200 L HN 0.440 nan 8.230 nan 0.000 0.432 201 D N -1.275 119.085 120.400 -0.066 0.000 2.117 201 D HA -0.192 4.459 4.640 0.017 0.000 0.197 201 D C 2.118 178.412 176.300 -0.011 0.000 0.987 201 D CA 0.943 54.910 54.000 -0.056 0.000 0.829 201 D CB 0.075 40.859 40.800 -0.026 0.000 0.961 201 D HN 0.143 nan 8.370 nan 0.000 0.460 202 R N -0.322 120.182 120.500 0.008 0.000 2.092 202 R HA -0.027 4.323 4.340 0.017 0.000 0.231 202 R C 2.266 178.589 176.300 0.039 0.000 1.119 202 R CA 1.221 57.339 56.100 0.031 0.000 0.970 202 R CB -1.076 29.244 30.300 0.034 0.000 0.864 202 R HN 0.294 nan 8.270 nan 0.000 0.440 203 T N 1.166 115.731 114.554 0.019 0.000 2.821 203 T HA -0.050 4.310 4.350 0.017 0.000 0.267 203 T C 1.748 176.478 174.700 0.050 0.000 1.046 203 T CA 1.101 63.221 62.100 0.034 0.000 1.139 203 T CB 0.045 68.917 68.868 0.006 0.000 0.871 203 T HN 0.264 nan 8.240 nan 0.000 0.454 204 K N 0.971 121.366 120.400 -0.008 0.000 2.097 204 K HA -0.051 4.280 4.320 0.017 0.000 0.205 204 K C 2.595 179.346 176.600 0.252 0.000 1.050 204 K CA 1.017 57.329 56.287 0.041 0.000 0.938 204 K CB -0.082 32.266 32.500 -0.254 0.000 0.718 204 K HN 0.399 nan 8.250 nan 0.000 0.442 205 Q N 0.048 119.943 119.800 0.157 0.000 2.124 205 Q HA -0.128 4.223 4.340 0.017 0.000 0.202 205 Q C 2.169 178.253 176.000 0.140 0.000 0.977 205 Q CA 1.452 57.346 55.803 0.153 0.000 0.850 205 Q CB -0.127 28.671 28.738 0.101 0.000 0.901 205 Q HN 0.343 nan 8.270 nan 0.000 0.429 206 A N 0.821 123.719 122.820 0.129 0.000 1.898 206 A HA -0.158 4.173 4.320 0.017 0.000 0.216 206 A C 2.013 179.689 177.584 0.153 0.000 1.181 206 A CA 1.080 53.192 52.037 0.124 0.000 0.620 206 A CB -0.571 18.509 19.000 0.133 0.000 0.819 206 A HN 0.303 nan 8.150 nan 0.000 0.442 207 I N -0.385 120.301 120.570 0.193 0.000 2.286 207 I HA -0.240 3.940 4.170 0.017 0.000 0.248 207 I C 2.396 178.601 176.117 0.147 0.000 1.115 207 I CA 1.374 62.792 61.300 0.197 0.000 1.392 207 I CB -0.427 37.734 38.000 0.267 0.000 1.065 207 I HN 0.423 nan 8.210 nan 0.000 0.418 208 E N 0.394 120.695 120.200 0.169 0.000 2.153 208 E HA -0.220 4.140 4.350 0.017 0.000 0.194 208 E C 1.938 178.568 176.600 0.050 0.000 0.988 208 E CA 1.015 57.461 56.400 0.076 0.000 0.811 208 E CB -0.016 29.753 29.700 0.115 0.000 0.746 208 E HN 0.291 nan 8.360 nan 0.000 0.466 209 L N 0.719 121.985 121.223 0.072 0.000 2.492 209 L HA 0.052 4.403 4.340 0.017 0.000 0.223 209 L C 0.611 177.524 176.870 0.071 0.000 1.132 209 L CA 0.569 55.444 54.840 0.057 0.000 0.850 209 L CB -0.092 41.998 42.059 0.051 0.000 0.966 209 L HN 0.005 nan 8.230 nan 0.000 0.454 210 L N 1.801 123.074 121.223 0.084 0.000 2.456 210 L HA 0.136 4.486 4.340 0.017 0.000 0.272 210 L C -1.761 175.172 176.870 0.105 0.000 1.189 210 L CA -1.522 53.380 54.840 0.103 0.000 0.846 210 L CB -0.131 41.983 42.059 0.092 0.000 1.111 210 L HN -0.008 nan 8.230 nan 0.000 0.475 211 P HA 0.030 nan 4.420 nan 0.000 0.272 211 P C -0.311 177.119 177.300 0.217 0.000 1.230 211 P CA -0.387 62.855 63.100 0.236 0.000 0.788 211 P CB 0.900 32.869 31.700 0.448 0.000 0.949 212 D N 0.872 121.420 120.400 0.248 0.000 2.133 212 D HA -0.210 4.441 4.640 0.017 0.000 0.192 212 D C 1.529 178.041 176.300 0.353 0.000 1.001 212 D CA 1.622 55.777 54.000 0.257 0.000 0.844 212 D CB -0.853 40.126 40.800 0.298 0.000 0.944 212 D HN 0.587 nan 8.370 nan 0.000 0.447 213 F N -0.432 119.673 119.950 0.259 0.000 2.365 213 F HA 0.048 4.586 4.527 0.017 0.000 0.300 213 F C 1.686 177.758 175.800 0.452 0.000 1.090 213 F CA 0.662 58.854 58.000 0.321 0.000 1.408 213 F CB -0.215 38.733 39.000 -0.087 0.000 1.060 213 F HN -0.069 nan 8.300 nan 0.000 0.534 214 L N -0.107 120.867 121.223 -0.415 0.000 2.470 214 L HA 0.143 4.493 4.340 0.017 0.000 0.219 214 L C 1.085 177.869 176.870 -0.143 0.000 1.071 214 L CA 0.051 54.664 54.840 -0.378 0.000 0.850 214 L CB -0.250 41.476 42.059 -0.556 0.000 1.040 214 L HN 0.151 nan 8.230 nan 0.000 0.475 215 Q N 1.959 121.733 119.800 -0.044 0.000 2.288 215 Q HA 0.221 4.572 4.340 0.017 0.000 0.258 215 Q C -2.290 173.693 176.000 -0.028 0.000 0.957 215 Q CA -1.811 53.974 55.803 -0.030 0.000 0.919 215 Q CB 1.351 30.090 28.738 0.002 0.000 1.185 215 Q HN -0.038 nan 8.270 nan 0.000 0.408 216 P HA 0.116 nan 4.420 nan 0.000 0.274 216 P C -0.615 176.647 177.300 -0.064 0.000 1.246 216 P CA -0.291 62.766 63.100 -0.073 0.000 0.795 216 P CB 0.652 32.293 31.700 -0.100 0.000 1.006 217 G N 1.748 110.510 108.800 -0.064 0.000 2.441 217 G HA2 0.303 4.273 3.960 0.017 0.000 0.243 217 G HA3 0.303 4.273 3.960 0.017 0.000 0.243 217 G C -0.324 174.517 174.900 -0.098 0.000 1.281 217 G CA -0.276 44.786 45.100 -0.064 0.000 0.854 217 G HN 0.346 nan 8.290 nan 0.000 0.560 218 I N 2.521 122.984 120.570 -0.179 0.000 2.371 218 I HA 0.106 4.287 4.170 0.017 0.000 0.290 218 I C 0.980 176.937 176.117 -0.267 0.000 1.028 218 I CA -0.318 60.791 61.300 -0.318 0.000 1.345 218 I CB 1.199 38.737 38.000 -0.771 0.000 1.407 218 I HN 0.222 nan 8.210 nan 0.000 0.501 219 V N 4.833 124.667 119.914 -0.133 0.000 2.788 219 V HA 0.169 4.299 4.120 0.017 0.000 0.241 219 V C 0.573 176.699 176.094 0.054 0.000 1.083 219 V CA 0.859 63.156 62.300 -0.004 0.000 1.103 219 V CB 0.165 31.998 31.823 0.017 0.000 0.800 219 V HN 0.681 nan 8.190 nan 0.000 0.476 220 E N -1.081 119.141 120.200 0.036 0.000 2.314 220 E HA 0.289 4.649 4.350 0.017 0.000 0.272 220 E C -1.689 175.033 176.600 0.204 0.000 0.884 220 E CA -0.422 56.058 56.400 0.133 0.000 0.753 220 E CB 2.647 32.406 29.700 0.099 0.000 1.213 220 E HN 0.332 nan 8.360 nan 0.000 0.432 221 W N 4.387 125.684 121.300 -0.005 0.000 2.409 221 W HA 0.263 4.926 4.660 0.006 0.000 0.285 221 W C -1.269 175.281 176.519 0.052 0.000 1.030 221 W CA -0.273 57.066 57.345 -0.010 0.000 1.330 221 W CB 0.657 30.098 29.460 -0.030 0.000 1.236 221 W HN 0.444 nan 8.180 nan 0.000 0.341 222 N N 2.177 120.841 118.700 -0.060 0.000 2.525 222 N HA 0.312 5.062 4.740 0.017 0.000 0.288 222 N C 0.978 176.387 175.510 -0.169 0.000 1.242 222 N CA -0.445 52.572 53.050 -0.054 0.000 0.905 222 N CB 1.495 39.969 38.487 -0.023 0.000 1.258 222 N HN 0.104 nan 8.380 nan 0.000 0.551 223 K N 0.216 120.556 120.400 -0.099 0.000 2.296 223 K HA 0.074 4.405 4.320 0.017 0.000 0.200 223 K C 1.389 177.912 176.600 -0.129 0.000 1.048 223 K CA 0.473 56.694 56.287 -0.112 0.000 0.966 223 K CB -0.304 32.163 32.500 -0.056 0.000 0.754 223 K HN 0.692 nan 8.250 nan 0.000 0.466 224 G N 0.559 109.285 108.800 -0.124 0.000 2.921 224 G HA2 0.026 3.996 3.960 0.017 0.000 0.213 224 G HA3 0.026 3.996 3.960 0.017 0.000 0.213 224 G C 0.157 174.950 174.900 -0.178 0.000 1.143 224 G CA 0.342 45.350 45.100 -0.153 0.000 0.764 224 G HN 0.323 nan 8.290 nan 0.000 0.542 225 S N -0.775 114.831 115.700 -0.156 0.000 2.627 225 S HA 0.618 5.098 4.470 0.017 0.000 0.268 225 S C -1.141 173.370 174.600 -0.148 0.000 1.130 225 S CA -0.813 57.309 58.200 -0.130 0.000 0.819 225 S CB 1.221 64.380 63.200 -0.068 0.000 1.100 225 S HN 0.844 nan 8.310 nan 0.000 0.465 226 I N -1.978 118.524 120.570 -0.113 0.000 2.994 226 I HA 0.882 5.062 4.170 0.017 0.000 0.306 226 I C -1.147 174.972 176.117 0.003 0.000 1.195 226 I CA -0.695 60.551 61.300 -0.089 0.000 1.001 226 I CB 2.275 40.139 38.000 -0.226 0.000 1.244 226 I HN 0.913 nan 8.210 nan 0.000 0.437 227 E N 3.891 124.117 120.200 0.043 0.000 2.308 227 E HA 0.644 5.004 4.350 0.017 0.000 0.275 227 E C -1.909 174.708 176.600 0.028 0.000 0.890 227 E CA -0.714 55.707 56.400 0.035 0.000 0.754 227 E CB 2.693 32.414 29.700 0.035 0.000 1.207 227 E HN 0.689 nan 8.360 nan 0.000 0.426 228 L N 2.321 123.548 121.223 0.006 0.000 2.304 228 L HA 0.361 4.711 4.340 0.017 0.000 0.268 228 L C 1.128 177.977 176.870 -0.036 0.000 1.010 228 L CA -0.857 53.972 54.840 -0.019 0.000 0.813 228 L CB 1.055 43.095 42.059 -0.031 0.000 1.315 228 L HN 0.674 nan 8.230 nan 0.000 0.445 229 D N -0.128 120.241 120.400 -0.051 0.000 2.350 229 D HA -0.177 4.473 4.640 0.017 0.000 0.216 229 D C 0.913 177.173 176.300 -0.068 0.000 0.968 229 D CA 0.873 54.840 54.000 -0.055 0.000 0.894 229 D CB -0.459 40.304 40.800 -0.062 0.000 0.909 229 D HN 0.640 nan 8.370 nan 0.000 0.520 230 N N -0.396 118.258 118.700 -0.077 0.000 2.383 230 N HA 0.109 4.859 4.740 0.017 0.000 0.192 230 N C 1.571 177.040 175.510 -0.069 0.000 1.141 230 N CA 0.595 53.594 53.050 -0.085 0.000 0.851 230 N CB 0.032 38.459 38.487 -0.100 0.000 0.976 230 N HN 0.284 nan 8.380 nan 0.000 0.465 231 G N -1.286 107.483 108.800 -0.051 0.000 2.176 231 G HA2 -0.287 3.683 3.960 0.017 0.000 0.253 231 G HA3 -0.287 3.683 3.960 0.017 0.000 0.253 231 G C -0.036 174.847 174.900 -0.028 0.000 0.979 231 G CA 0.395 45.474 45.100 -0.035 0.000 0.641 231 G HN 0.466 nan 8.290 nan 0.000 0.530 232 S N 0.081 115.755 115.700 -0.044 0.000 2.632 232 S HA 0.798 5.278 4.470 0.017 0.000 0.271 232 S C 0.412 175.016 174.600 0.006 0.000 1.260 232 S CA 0.418 58.598 58.200 -0.034 0.000 1.010 232 S CB 1.694 64.836 63.200 -0.097 0.000 0.965 232 S HN 1.658 nan 8.310 nan 0.000 0.534 233 S N 0.553 116.283 115.700 0.049 0.000 2.625 233 S HA 0.771 5.251 4.470 0.017 0.000 0.271 233 S C -1.348 173.320 174.600 0.112 0.000 1.161 233 S CA -0.917 57.324 58.200 0.068 0.000 0.820 233 S CB 0.719 63.965 63.200 0.076 0.000 1.137 233 S HN 0.550 nan 8.310 nan 0.000 0.470 234 I N 0.302 120.926 120.570 0.091 0.000 2.656 234 I HA 0.687 4.867 4.170 0.017 0.000 0.292 234 I C -0.045 176.127 176.117 0.092 0.000 1.144 234 I CA -0.717 60.651 61.300 0.114 0.000 1.038 234 I CB 2.483 40.514 38.000 0.052 0.000 1.244 234 I HN 0.979 nan 8.210 nan 0.000 0.420 235 G N 3.398 112.305 108.800 0.178 0.000 2.591 235 G HA2 0.764 4.734 3.960 0.017 0.000 0.306 235 G HA3 0.764 4.734 3.960 0.017 0.000 0.306 235 G C -1.408 173.441 174.900 -0.085 0.000 1.334 235 G CA -0.624 44.498 45.100 0.036 0.000 0.981 235 G HN 0.741 nan 8.290 nan 0.000 0.491 236 A N 1.138 123.730 122.820 -0.380 0.000 2.276 236 A HA 0.868 5.198 4.320 0.017 0.000 0.316 236 A C -1.297 175.989 177.584 -0.496 0.000 1.229 236 A CA -0.489 51.401 52.037 -0.246 0.000 0.851 236 A CB 0.525 19.439 19.000 -0.142 0.000 1.165 236 A HN 0.653 nan 8.150 nan 0.000 0.513 237 Y N 0.214 120.545 120.300 0.052 0.000 2.638 237 Y HA 0.648 5.210 4.550 0.020 0.000 0.339 237 Y C 0.423 176.352 175.900 0.048 0.000 1.084 237 Y CA -0.746 57.388 58.100 0.057 0.000 1.068 237 Y CB 1.864 40.374 38.460 0.083 0.000 1.294 237 Y HN 0.818 nan 8.280 nan 0.000 0.480 238 A N 0.763 123.718 122.820 0.224 0.000 2.301 238 A HA 0.498 4.828 4.320 0.017 0.000 0.298 238 A C 0.096 177.779 177.584 0.164 0.000 1.185 238 A CA -0.517 51.604 52.037 0.140 0.000 0.830 238 A CB 0.444 19.494 19.000 0.082 0.000 1.112 238 A HN 0.625 nan 8.150 nan 0.000 0.508 239 S N 1.699 117.500 115.700 0.167 0.000 2.544 239 S HA 0.429 4.909 4.470 0.017 0.000 0.290 239 S C 0.340 175.024 174.600 0.139 0.000 1.276 239 S CA 0.695 59.001 58.200 0.177 0.000 1.075 239 S CB -0.479 62.881 63.200 0.267 0.000 0.849 239 S HN 2.106 nan 8.310 nan 0.000 0.494 240 S N 4.118 119.871 115.700 0.088 0.000 2.597 240 S HA 0.433 4.913 4.470 0.017 0.000 0.274 240 S C -2.909 171.696 174.600 0.009 0.000 1.132 240 S CA -1.032 57.197 58.200 0.048 0.000 0.835 240 S CB 0.984 64.220 63.200 0.060 0.000 1.092 240 S HN 0.354 nan 8.310 nan 0.000 0.457 241 P HA -0.018 nan 4.420 nan 0.000 0.217 241 P C 0.657 177.949 177.300 -0.013 0.000 1.150 241 P CA 1.262 64.340 63.100 -0.036 0.000 0.832 241 P CB -0.049 31.621 31.700 -0.050 0.000 0.787 242 D N -0.662 119.739 120.400 0.002 0.000 2.117 242 D HA -0.127 4.523 4.640 0.017 0.000 0.197 242 D C 2.001 178.306 176.300 0.008 0.000 0.987 242 D CA 1.547 55.551 54.000 0.007 0.000 0.829 242 D CB -0.799 40.013 40.800 0.021 0.000 0.961 242 D HN 0.051 nan 8.370 nan 0.000 0.460 243 A N 0.329 123.158 122.820 0.016 0.000 1.972 243 A HA -0.111 4.219 4.320 0.017 0.000 0.219 243 A C 2.471 180.065 177.584 0.017 0.000 1.169 243 A CA 1.075 53.096 52.037 -0.027 0.000 0.635 243 A CB -0.509 18.484 19.000 -0.011 0.000 0.810 243 A HN 0.153 nan 8.150 nan 0.000 0.446 244 V N -0.185 119.763 119.914 0.057 0.000 2.283 244 V HA -0.191 3.939 4.120 0.017 0.000 0.243 244 V C 2.549 178.705 176.094 0.104 0.000 1.039 244 V CA 1.991 64.383 62.300 0.152 0.000 1.016 244 V CB -0.751 31.103 31.823 0.052 0.000 0.650 244 V HN 0.507 nan 8.190 nan 0.000 0.449 245 R N 0.402 120.911 120.500 0.015 0.000 2.148 245 R HA -0.054 4.296 4.340 0.017 0.000 0.227 245 R C 2.160 178.423 176.300 -0.062 0.000 1.103 245 R CA 1.170 57.255 56.100 -0.025 0.000 0.983 245 R CB -0.580 29.703 30.300 -0.028 0.000 0.874 245 R HN 0.569 nan 8.270 nan 0.000 0.451 246 G N 0.355 109.116 108.800 -0.064 0.000 2.848 246 G HA2 -0.045 3.925 3.960 0.017 0.000 0.208 246 G HA3 -0.045 3.925 3.960 0.017 0.000 0.208 246 G C 0.044 174.827 174.900 -0.194 0.000 1.152 246 G CA 0.032 45.076 45.100 -0.093 0.000 0.789 246 G HN 0.211 nan 8.290 nan 0.000 0.531 247 N N -1.020 117.460 118.700 -0.366 0.000 2.591 247 N HA 0.213 4.963 4.740 0.017 0.000 0.263 247 N C -1.522 173.529 175.510 -0.765 0.000 1.308 247 N CA -0.531 52.115 53.050 -0.674 0.000 0.837 247 N CB 1.614 39.379 38.487 -1.203 0.000 1.548 247 N HN -0.143 nan 8.380 nan 0.000 0.493 248 S N 1.234 116.578 115.700 -0.593 0.000 2.665 248 S HA 0.413 4.893 4.470 0.017 0.000 0.230 248 S C -0.462 173.973 174.600 -0.275 0.000 1.326 248 S CA -0.601 57.397 58.200 -0.337 0.000 1.055 248 S CB -0.669 62.434 63.200 -0.162 0.000 1.178 248 S HN 0.281 nan 8.310 nan 0.000 0.489 249 F N 1.127 121.089 119.950 0.021 0.000 2.429 249 F HA 0.403 4.939 4.527 0.016 0.000 0.348 249 F C 1.375 177.220 175.800 0.075 0.000 1.109 249 F CA -0.762 57.271 58.000 0.055 0.000 1.232 249 F CB 0.718 39.750 39.000 0.053 0.000 1.157 249 F HN 0.526 nan 8.300 nan 0.000 0.564 250 A N 3.579 126.590 122.820 0.319 0.000 2.095 250 A HA 0.255 4.585 4.320 0.017 0.000 0.212 250 A C 0.389 178.120 177.584 0.246 0.000 1.162 250 A CA 0.389 52.585 52.037 0.265 0.000 0.753 250 A CB 0.071 19.254 19.000 0.304 0.000 0.840 250 A HN 0.762 nan 8.150 nan 0.000 0.468 251 M N -0.013 119.731 119.600 0.240 0.000 2.322 251 M HA 0.528 5.018 4.480 0.017 0.000 0.285 251 M C -2.509 173.828 176.300 0.061 0.000 1.119 251 M CA -0.431 54.919 55.300 0.083 0.000 0.953 251 M CB 1.600 34.108 32.600 -0.154 0.000 1.701 251 M HN 0.053 nan 8.290 nan 0.000 0.479 252 I N 4.534 125.125 120.570 0.034 0.000 2.436 252 I HA 0.355 4.535 4.170 0.017 0.000 0.289 252 I C -1.689 174.499 176.117 0.119 0.000 1.010 252 I CA -0.825 60.448 61.300 -0.045 0.000 1.098 252 I CB 1.906 39.857 38.000 -0.082 0.000 1.266 252 I HN 0.642 nan 8.210 nan 0.000 0.434 253 Y N 7.868 128.177 120.300 0.015 0.000 2.335 253 Y HA 0.649 5.209 4.550 0.016 0.000 0.338 253 Y C -0.997 174.956 175.900 0.089 0.000 0.977 253 Y CA -0.934 57.216 58.100 0.083 0.000 1.114 253 Y CB 1.105 39.623 38.460 0.095 0.000 1.182 253 Y HN 0.361 nan 8.280 nan 0.000 0.463 254 I N 5.740 125.942 120.570 -0.614 0.000 2.378 254 I HA 0.288 4.468 4.170 0.017 0.000 0.291 254 I C -0.758 174.899 176.117 -0.765 0.000 0.992 254 I CA -0.863 60.155 61.300 -0.469 0.000 1.154 254 I CB 1.779 39.714 38.000 -0.108 0.000 1.315 254 I HN 0.581 nan 8.210 nan 0.000 0.448 255 E N 5.070 124.953 120.200 -0.527 0.000 2.197 255 E HA 0.172 4.532 4.350 0.017 0.000 0.281 255 E C -0.383 176.112 176.600 -0.175 0.000 0.995 255 E CA -0.189 56.024 56.400 -0.313 0.000 0.808 255 E CB 0.822 30.485 29.700 -0.062 0.000 1.093 255 E HN 0.485 nan 8.360 nan 0.000 0.394 256 D N 2.914 123.223 120.400 -0.152 0.000 2.686 256 D HA -0.248 4.403 4.640 0.017 0.000 0.235 256 D C 0.787 176.987 176.300 -0.166 0.000 1.160 256 D CA 0.828 54.759 54.000 -0.114 0.000 0.645 256 D CB -1.213 39.567 40.800 -0.034 0.000 1.039 256 D HN 0.585 nan 8.370 nan 0.000 0.423 257 C N 0.279 119.370 119.300 -0.348 0.000 2.385 257 C HA -0.190 4.281 4.460 0.017 0.000 0.275 257 C C 2.747 177.515 174.990 -0.370 0.000 1.207 257 C CA 2.012 60.723 59.018 -0.511 0.000 1.760 257 C CB -1.313 26.078 27.740 -0.581 0.000 2.051 257 C HN 0.679 nan 8.230 nan 0.000 0.467 258 A N -1.626 120.899 122.820 -0.491 0.000 2.178 258 A HA 0.050 4.380 4.320 0.017 0.000 0.218 258 A C 1.436 178.656 177.584 -0.606 0.000 1.157 258 A CA 1.153 52.845 52.037 -0.574 0.000 0.689 258 A CB -0.689 17.873 19.000 -0.730 0.000 0.787 258 A HN 0.687 nan 8.150 nan 0.000 0.465 259 F N -0.651 119.183 119.950 -0.192 0.000 2.647 259 F HA 0.400 4.938 4.527 0.018 0.000 0.300 259 F C 0.203 175.894 175.800 -0.182 0.000 1.106 259 F CA -0.309 57.598 58.000 -0.155 0.000 1.313 259 F CB 0.322 39.225 39.000 -0.161 0.000 1.007 259 F HN -0.021 nan 8.300 nan 0.000 0.536 260 I N 2.699 123.259 120.570 -0.017 0.000 2.297 260 I HA 0.238 4.418 4.170 0.017 0.000 0.291 260 I C -2.271 173.840 176.117 -0.011 0.000 1.033 260 I CA -2.044 59.214 61.300 -0.069 0.000 1.253 260 I CB 0.835 38.844 38.000 0.015 0.000 1.396 260 I HN -0.219 nan 8.210 nan 0.000 0.476 261 P HA 0.028 nan 4.420 nan 0.000 0.265 261 P C -0.291 177.054 177.300 0.076 0.000 1.193 261 P CA 0.156 63.254 63.100 -0.003 0.000 0.765 261 P CB 0.245 31.930 31.700 -0.025 0.000 0.823 262 N N 1.034 119.783 118.700 0.081 0.000 2.721 262 N HA -0.248 4.503 4.740 0.017 0.000 0.249 262 N C 0.440 175.985 175.510 0.058 0.000 1.072 262 N CA 0.417 53.515 53.050 0.080 0.000 0.710 262 N CB -1.739 36.797 38.487 0.081 0.000 0.993 262 N HN 0.427 nan 8.380 nan 0.000 0.547 263 F N 1.203 121.016 119.950 -0.228 0.000 2.269 263 F HA -0.146 4.391 4.527 0.017 0.000 0.301 263 F C 2.458 178.192 175.800 -0.109 0.000 1.082 263 F CA 1.820 59.645 58.000 -0.291 0.000 1.360 263 F CB -0.231 38.300 39.000 -0.783 0.000 1.041 263 F HN 0.349 nan 8.300 nan 0.000 0.512 264 H N 0.406 119.370 119.070 -0.176 0.000 2.357 264 H HA -0.206 4.360 4.556 0.017 0.000 0.296 264 H C 1.872 177.145 175.328 -0.093 0.000 1.108 264 H CA 2.465 58.470 56.048 -0.072 0.000 1.273 264 H CB -0.566 29.208 29.762 0.020 0.000 1.367 264 H HN 0.243 nan 8.280 nan 0.000 0.498 265 D N -0.913 119.354 120.400 -0.223 0.000 2.178 265 D HA -0.084 4.567 4.640 0.017 0.000 0.202 265 D C 2.273 178.406 176.300 -0.279 0.000 0.974 265 D CA 1.142 54.988 54.000 -0.257 0.000 0.841 265 D CB -0.135 40.599 40.800 -0.109 0.000 0.953 265 D HN 0.349 nan 8.370 nan 0.000 0.478 266 S N -0.130 115.361 115.700 -0.349 0.000 2.371 266 S HA -0.106 4.374 4.470 0.017 0.000 0.224 266 S C 1.633 175.976 174.600 -0.428 0.000 1.029 266 S CA 0.319 58.293 58.200 -0.378 0.000 0.978 266 S CB -0.164 62.764 63.200 -0.453 0.000 0.833 266 S HN 0.475 nan 8.310 nan 0.000 0.466 267 W N 1.985 122.752 121.300 -0.888 0.000 2.358 267 W HA -0.107 4.563 4.660 0.016 0.000 0.303 267 W C 1.716 178.050 176.519 -0.309 0.000 1.208 267 W CA 0.844 57.850 57.345 -0.564 0.000 1.274 267 W CB -0.327 28.884 29.460 -0.414 0.000 1.138 267 W HN 0.266 nan 8.180 nan 0.000 0.515 268 L N 0.871 121.887 121.223 -0.346 0.000 2.012 268 L HA -0.241 4.110 4.340 0.017 0.000 0.210 268 L C 2.792 179.484 176.870 -0.296 0.000 1.073 268 L CA 1.805 56.432 54.840 -0.355 0.000 0.748 268 L CB -1.018 40.828 42.059 -0.354 0.000 0.891 268 L HN -0.041 nan 8.230 nan 0.000 0.431 269 A N -0.410 122.264 122.820 -0.244 0.000 2.070 269 A HA -0.166 4.165 4.320 0.017 0.000 0.220 269 A C 2.065 179.549 177.584 -0.168 0.000 1.159 269 A CA 1.369 53.303 52.037 -0.170 0.000 0.656 269 A CB -0.663 18.262 19.000 -0.124 0.000 0.800 269 A HN 0.475 nan 8.150 nan 0.000 0.453 270 I N -0.545 119.880 120.570 -0.241 0.000 2.928 270 I HA -0.157 4.023 4.170 0.017 0.000 0.266 270 I C 2.175 178.121 176.117 -0.285 0.000 1.234 270 I CA 0.352 61.518 61.300 -0.223 0.000 1.483 270 I CB -0.126 37.742 38.000 -0.221 0.000 1.097 270 I HN 0.258 nan 8.210 nan 0.000 0.455 271 Q N 0.668 120.246 119.800 -0.370 0.000 2.135 271 Q HA -0.163 4.187 4.340 0.017 0.000 0.204 271 Q C -0.292 175.611 176.000 -0.162 0.000 0.981 271 Q CA 1.726 57.348 55.803 -0.302 0.000 0.856 271 Q CB -1.797 26.767 28.738 -0.289 0.000 0.902 271 Q HN 0.415 nan 8.270 nan 0.000 0.425 272 P HA -0.048 nan 4.420 nan 0.000 0.221 272 P C 1.563 178.832 177.300 -0.053 0.000 1.150 272 P CA 0.686 63.741 63.100 -0.076 0.000 0.800 272 P CB 0.073 31.734 31.700 -0.066 0.000 0.787 273 V N -0.375 119.510 119.914 -0.049 0.000 2.358 273 V HA -0.213 3.917 4.120 0.017 0.000 0.246 273 V C 2.278 178.364 176.094 -0.013 0.000 1.047 273 V CA 1.551 63.849 62.300 -0.005 0.000 1.035 273 V CB -0.964 30.879 31.823 0.034 0.000 0.658 273 V HN 0.061 nan 8.190 nan 0.000 0.452 274 I N 0.048 120.589 120.570 -0.049 0.000 2.179 274 I HA -0.186 3.994 4.170 0.017 0.000 0.242 274 I C 2.220 178.312 176.117 -0.041 0.000 1.088 274 I CA 1.624 62.894 61.300 -0.050 0.000 1.357 274 I CB -0.269 37.690 38.000 -0.068 0.000 1.051 274 I HN 0.225 nan 8.210 nan 0.000 0.409 275 S N -0.004 115.669 115.700 -0.044 0.000 2.603 275 S HA 0.025 4.505 4.470 0.017 0.000 0.220 275 S C 0.910 175.497 174.600 -0.022 0.000 0.967 275 S CA -0.062 58.119 58.200 -0.032 0.000 0.920 275 S CB -0.209 62.969 63.200 -0.036 0.000 0.773 275 S HN 0.406 nan 8.310 nan 0.000 0.529 276 S N 1.090 116.780 115.700 -0.017 0.000 2.568 276 S HA 0.260 4.740 4.470 0.017 0.000 0.282 276 S C 1.508 176.107 174.600 -0.002 0.000 1.338 276 S CA -0.059 58.136 58.200 -0.008 0.000 1.045 276 S CB 0.884 64.084 63.200 0.000 0.000 0.873 276 S HN 0.399 nan 8.310 nan 0.000 0.516 277 G N 3.013 111.813 108.800 -0.001 0.000 2.679 277 G HA2 -0.112 3.859 3.960 0.017 0.000 0.212 277 G HA3 -0.112 3.859 3.960 0.017 0.000 0.212 277 G C 1.333 176.239 174.900 0.011 0.000 1.137 277 G CA 0.480 45.582 45.100 0.003 0.000 0.787 277 G HN 0.893 nan 8.290 nan 0.000 0.534 278 R N -0.252 120.257 120.500 0.016 0.000 2.299 278 R HA 0.124 4.474 4.340 0.017 0.000 0.197 278 R C 0.472 176.795 176.300 0.040 0.000 0.971 278 R CA -0.201 55.916 56.100 0.028 0.000 1.030 278 R CB -0.030 30.290 30.300 0.033 0.000 0.932 278 R HN 0.013 nan 8.270 nan 0.000 0.477 279 R N 0.886 121.404 120.500 0.029 0.000 3.267 279 R HA -0.105 4.245 4.340 0.017 0.000 0.254 279 R C -0.958 175.370 176.300 0.048 0.000 0.993 279 R CA 0.818 56.936 56.100 0.030 0.000 0.670 279 R CB -2.791 27.529 30.300 0.033 0.000 1.125 279 R HN 0.329 nan 8.270 nan 0.000 0.434 280 S N 0.892 116.622 115.700 0.051 0.000 2.572 280 S HA 0.192 4.672 4.470 0.017 0.000 0.279 280 S C 0.842 175.467 174.600 0.042 0.000 1.341 280 S CA -0.280 57.965 58.200 0.075 0.000 1.043 280 S CB 1.117 64.372 63.200 0.093 0.000 0.887 280 S HN 0.143 nan 8.310 nan 0.000 0.516 281 K N 1.863 122.291 120.400 0.047 0.000 2.118 281 K HA 0.487 4.817 4.320 0.017 0.000 0.267 281 K C -0.743 175.876 176.600 0.032 0.000 0.991 281 K CA -0.521 55.770 56.287 0.008 0.000 0.916 281 K CB 0.718 33.200 32.500 -0.029 0.000 1.041 281 K HN 0.366 nan 8.250 nan 0.000 0.455 282 I N 3.928 124.517 120.570 0.030 0.000 2.478 282 I HA 0.337 4.517 4.170 0.017 0.000 0.287 282 I C -0.797 175.460 176.117 0.234 0.000 1.042 282 I CA -0.818 60.573 61.300 0.152 0.000 1.067 282 I CB 1.376 39.511 38.000 0.225 0.000 1.233 282 I HN 0.471 nan 8.210 nan 0.000 0.431 283 I N 7.167 127.914 120.570 0.294 0.000 2.466 283 I HA 0.487 4.667 4.170 0.017 0.000 0.289 283 I C -0.184 176.119 176.117 0.310 0.000 1.026 283 I CA -0.147 61.348 61.300 0.325 0.000 1.078 283 I CB 1.932 40.130 38.000 0.329 0.000 1.249 283 I HN 0.296 nan 8.210 nan 0.000 0.429 284 I N 5.261 126.011 120.570 0.301 0.000 2.465 284 I HA 0.596 4.776 4.170 0.017 0.000 0.291 284 I C -0.342 175.856 176.117 0.135 0.000 1.014 284 I CA -0.471 60.914 61.300 0.142 0.000 1.093 284 I CB 2.277 40.384 38.000 0.179 0.000 1.267 284 I HN 0.613 nan 8.210 nan 0.000 0.431 285 T N 0.945 115.497 114.554 -0.002 0.000 2.900 285 T HA 0.810 5.170 4.350 0.017 0.000 0.295 285 T C -0.564 174.031 174.700 -0.175 0.000 1.044 285 T CA -0.712 61.400 62.100 0.018 0.000 0.995 285 T CB 2.375 71.345 68.868 0.171 0.000 1.072 285 T HN 0.734 nan 8.240 nan 0.000 0.473 286 T N 0.695 115.091 114.554 -0.264 0.000 2.717 286 T HA 0.570 4.930 4.350 0.017 0.000 0.315 286 T C -1.247 173.219 174.700 -0.391 0.000 1.746 286 T CA -0.161 61.709 62.100 -0.383 0.000 1.001 286 T CB 1.088 69.532 68.868 -0.706 0.000 1.673 286 T HN 1.333 nan 8.240 nan 0.000 0.498 287 T N 1.654 116.041 114.554 -0.277 0.000 2.925 287 T HA 0.808 5.168 4.350 0.017 0.000 0.285 287 T C -2.883 171.650 174.700 -0.278 0.000 1.021 287 T CA -1.941 60.011 62.100 -0.246 0.000 1.042 287 T CB 1.174 69.956 68.868 -0.143 0.000 1.037 287 T HN 0.407 nan 8.240 nan 0.000 0.481 288 P HA 0.273 nan 4.420 nan 0.000 0.269 288 P C -0.350 176.755 177.300 -0.325 0.000 1.215 288 P CA -0.219 62.643 63.100 -0.398 0.000 0.780 288 P CB 0.257 31.497 31.700 -0.767 0.000 0.898 289 N N 0.815 119.298 118.700 -0.361 0.000 2.646 289 N HA 0.339 5.090 4.740 0.017 0.000 0.296 289 N C 0.005 175.369 175.510 -0.244 0.000 1.886 289 N CA 0.403 53.148 53.050 -0.508 0.000 0.855 289 N CB -0.121 37.624 38.487 -1.236 0.000 1.336 289 N HN 0.657 nan 8.380 nan 0.000 0.496 290 G N 0.413 109.162 108.800 -0.085 0.000 2.693 290 G HA2 -0.244 3.726 3.960 0.017 0.000 0.226 290 G HA3 -0.244 3.726 3.960 0.017 0.000 0.226 290 G C -0.176 174.720 174.900 -0.007 0.000 1.354 290 G CA -0.243 44.833 45.100 -0.041 0.000 0.873 290 G HN 0.275 nan 8.290 nan 0.000 0.562 291 L N 2.292 123.415 121.223 -0.167 0.000 2.955 291 L HA 0.221 4.572 4.340 0.017 0.000 0.238 291 L C 1.317 178.126 176.870 -0.102 0.000 1.359 291 L CA -0.188 54.469 54.840 -0.305 0.000 1.214 291 L CB -1.375 40.418 42.059 -0.444 0.000 1.600 291 L HN 0.649 nan 8.230 nan 0.000 0.442 292 N N -1.132 117.522 118.700 -0.076 0.000 2.547 292 N HA -0.017 4.733 4.740 0.017 0.000 0.301 292 N C 1.454 176.918 175.510 -0.076 0.000 1.328 292 N CA -0.123 52.871 53.050 -0.093 0.000 0.932 292 N CB -0.211 38.157 38.487 -0.198 0.000 1.104 292 N HN 0.220 nan 8.380 nan 0.000 0.548 293 H N -1.540 117.547 119.070 0.029 0.000 2.353 293 H HA -0.166 4.400 4.556 0.017 0.000 0.298 293 H C 1.782 177.084 175.328 -0.044 0.000 1.103 293 H CA 1.464 57.522 56.048 0.016 0.000 1.293 293 H CB -0.791 29.039 29.762 0.114 0.000 1.372 293 H HN 0.532 nan 8.280 nan 0.000 0.501 294 F N 1.680 121.352 119.950 -0.463 0.000 2.171 294 F HA -0.209 4.329 4.527 0.018 0.000 0.300 294 F C 2.718 178.457 175.800 -0.101 0.000 1.090 294 F CA 1.163 59.004 58.000 -0.266 0.000 1.293 294 F CB -0.461 38.343 39.000 -0.326 0.000 1.013 294 F HN 0.083 nan 8.300 nan 0.000 0.486 295 Y N 1.512 121.587 120.300 -0.374 0.000 2.207 295 Y HA -0.264 4.296 4.550 0.017 0.000 0.287 295 Y C 2.112 177.717 175.900 -0.492 0.000 1.156 295 Y CA 2.100 59.833 58.100 -0.611 0.000 1.182 295 Y CB -0.822 37.306 38.460 -0.553 0.000 0.979 295 Y HN 0.107 nan 8.280 nan 0.000 0.521 296 D N 0.163 120.310 120.400 -0.421 0.000 2.144 296 D HA -0.169 4.481 4.640 0.017 0.000 0.200 296 D C 2.346 178.401 176.300 -0.408 0.000 0.978 296 D CA 1.740 55.499 54.000 -0.402 0.000 0.833 296 D CB -0.243 40.457 40.800 -0.166 0.000 0.961 296 D HN 0.459 nan 8.370 nan 0.000 0.470 297 I N 0.373 120.680 120.570 -0.439 0.000 2.179 297 I HA -0.209 3.972 4.170 0.017 0.000 0.242 297 I C 2.581 178.430 176.117 -0.446 0.000 1.088 297 I CA 0.828 61.849 61.300 -0.466 0.000 1.357 297 I CB -0.156 37.459 38.000 -0.642 0.000 1.051 297 I HN 0.186 nan 8.210 nan 0.000 0.409 298 W N 1.938 122.748 121.300 -0.818 0.000 2.355 298 W HA -0.241 4.429 4.660 0.017 0.000 0.309 298 W C 2.381 178.606 176.519 -0.489 0.000 1.206 298 W CA 2.066 59.010 57.345 -0.670 0.000 1.284 298 W CB -0.372 28.594 29.460 -0.824 0.000 1.145 298 W HN 0.090 nan 8.180 nan 0.000 0.502 299 T N 1.424 115.600 114.554 -0.630 0.000 2.720 299 T HA -0.200 4.160 4.350 0.017 0.000 0.268 299 T C 2.032 176.463 174.700 -0.448 0.000 1.037 299 T CA 2.246 63.973 62.100 -0.621 0.000 1.144 299 T CB -0.769 67.646 68.868 -0.756 0.000 0.864 299 T HN 0.265 nan 8.240 nan 0.000 0.444 300 A N 1.394 123.999 122.820 -0.357 0.000 1.902 300 A HA 0.119 4.450 4.320 0.017 0.000 0.217 300 A C 2.645 180.109 177.584 -0.201 0.000 1.181 300 A CA 1.920 53.828 52.037 -0.214 0.000 0.623 300 A CB -1.116 17.812 19.000 -0.120 0.000 0.818 300 A HN 0.518 nan 8.150 nan 0.000 0.443 301 A N -0.611 122.048 122.820 -0.267 0.000 1.877 301 A HA -0.000 4.330 4.320 0.017 0.000 0.216 301 A C 2.223 179.610 177.584 -0.329 0.000 1.186 301 A CA 1.797 53.699 52.037 -0.225 0.000 0.620 301 A CB -0.989 17.869 19.000 -0.236 0.000 0.822 301 A HN 0.416 nan 8.150 nan 0.000 0.443 302 V N 0.416 119.993 119.914 -0.563 0.000 2.407 302 V HA -0.237 3.894 4.120 0.017 0.000 0.248 302 V C 2.105 178.035 176.094 -0.272 0.000 1.055 302 V CA 2.166 64.168 62.300 -0.497 0.000 1.049 302 V CB -0.846 30.593 31.823 -0.640 0.000 0.662 302 V HN 0.647 nan 8.190 nan 0.000 0.455 303 E N -0.070 119.986 120.200 -0.241 0.000 2.502 303 E HA 0.183 4.543 4.350 0.017 0.000 0.194 303 E C 1.559 178.097 176.600 -0.104 0.000 1.062 303 E CA 0.526 56.836 56.400 -0.150 0.000 0.867 303 E CB 0.044 29.659 29.700 -0.142 0.000 0.888 303 E HN 0.650 nan 8.360 nan 0.000 0.510 304 G N 2.286 111.023 108.800 -0.104 0.000 2.176 304 G HA2 -0.327 3.643 3.960 0.017 0.000 0.252 304 G HA3 -0.327 3.643 3.960 0.017 0.000 0.252 304 G C 0.576 175.457 174.900 -0.032 0.000 1.024 304 G CA 0.439 45.506 45.100 -0.055 0.000 0.755 304 G HN 0.241 nan 8.290 nan 0.000 0.507 305 K N -0.104 120.273 120.400 -0.039 0.000 2.397 305 K HA 0.319 4.649 4.320 0.017 0.000 0.202 305 K C 1.054 177.670 176.600 0.027 0.000 1.022 305 K CA 0.708 56.986 56.287 -0.014 0.000 1.141 305 K CB 0.366 32.846 32.500 -0.034 0.000 0.857 305 K HN 0.643 nan 8.250 nan 0.000 0.514 306 S N -2.700 113.034 115.700 0.056 0.000 2.720 306 S HA 0.406 4.886 4.470 0.017 0.000 0.287 306 S C 0.789 175.479 174.600 0.149 0.000 1.168 306 S CA -0.744 57.542 58.200 0.143 0.000 0.832 306 S CB 1.360 64.704 63.200 0.241 0.000 1.166 306 S HN 0.031 nan 8.310 nan 0.000 0.493 307 G N -0.504 108.407 108.800 0.184 0.000 2.920 307 G HA2 0.253 4.223 3.960 0.017 0.000 0.208 307 G HA3 0.253 4.223 3.960 0.017 0.000 0.208 307 G C -0.264 174.654 174.900 0.031 0.000 1.159 307 G CA -0.158 44.979 45.100 0.063 0.000 0.784 307 G HN 0.435 nan 8.290 nan 0.000 0.535 308 F N 0.471 120.458 119.950 0.061 0.000 2.399 308 F HA 0.422 4.959 4.527 0.017 0.000 0.342 308 F C 0.550 176.367 175.800 0.028 0.000 1.106 308 F CA -1.034 57.011 58.000 0.074 0.000 1.196 308 F CB 1.438 40.508 39.000 0.117 0.000 1.163 308 F HN -0.067 nan 8.300 nan 0.000 0.547 309 E N 5.904 126.226 120.200 0.203 0.000 2.146 309 E HA 0.313 4.674 4.350 0.017 0.000 0.282 309 E C -2.694 174.013 176.600 0.179 0.000 0.989 309 E CA -2.518 53.961 56.400 0.132 0.000 0.799 309 E CB 0.913 30.672 29.700 0.099 0.000 1.088 309 E HN 0.097 nan 8.360 nan 0.000 0.397 310 P HA 0.169 nan 4.420 nan 0.000 0.282 310 P C -1.507 175.962 177.300 0.281 0.000 1.249 310 P CA -0.412 62.718 63.100 0.051 0.000 0.806 310 P CB 0.614 32.008 31.700 -0.510 0.000 0.984 311 Y N 0.477 121.013 120.300 0.393 0.000 2.470 311 Y HA 0.559 5.119 4.550 0.017 0.000 0.341 311 Y C -1.232 174.910 175.900 0.404 0.000 1.021 311 Y CA -0.356 57.938 58.100 0.324 0.000 1.025 311 Y CB 2.130 40.721 38.460 0.218 0.000 1.266 311 Y HN 0.448 nan 8.280 nan 0.000 0.448 312 T N 4.035 118.123 114.554 -0.776 0.000 2.916 312 T HA 0.899 5.259 4.350 0.017 0.000 0.305 312 T C -1.923 172.367 174.700 -0.683 0.000 1.119 312 T CA -0.108 61.689 62.100 -0.505 0.000 1.008 312 T CB 0.967 69.767 68.868 -0.114 0.000 1.129 312 T HN 1.142 nan 8.240 nan 0.000 0.480 313 A N 3.760 126.338 122.820 -0.404 0.000 2.517 313 A HA 0.811 5.141 4.320 0.017 0.000 0.297 313 A C -0.659 176.726 177.584 -0.332 0.000 1.050 313 A CA -0.831 51.009 52.037 -0.329 0.000 0.694 313 A CB 0.825 19.651 19.000 -0.291 0.000 1.277 313 A HN 1.071 nan 8.150 nan 0.000 0.400 314 I N -1.622 118.742 120.570 -0.343 0.000 3.617 314 I HA 0.561 4.741 4.170 0.017 0.000 0.283 314 I C 1.481 177.381 176.117 -0.361 0.000 1.160 314 I CA -1.276 59.834 61.300 -0.316 0.000 1.084 314 I CB 0.904 38.738 38.000 -0.277 0.000 1.365 314 I HN 0.954 nan 8.210 nan 0.000 0.494 315 W N 2.231 123.369 121.300 -0.269 0.000 2.308 315 W HA -0.264 4.406 4.660 0.016 0.000 0.301 315 W C 1.224 177.490 176.519 -0.423 0.000 1.220 315 W CA 1.835 59.013 57.345 -0.278 0.000 1.240 315 W CB -1.673 27.697 29.460 -0.150 0.000 1.142 315 W HN 0.848 nan 8.180 nan 0.000 0.521 316 N N 0.841 118.635 118.700 -1.510 0.000 2.571 316 N HA -0.082 4.669 4.740 0.017 0.000 0.189 316 N C 1.081 176.203 175.510 -0.646 0.000 1.154 316 N CA 1.232 53.407 53.050 -1.458 0.000 0.907 316 N CB -0.562 36.490 38.487 -2.391 0.000 0.977 316 N HN -0.004 nan 8.380 nan 0.000 0.449 317 S N -0.526 114.910 115.700 -0.440 0.000 2.489 317 S HA 0.069 4.549 4.470 0.017 0.000 0.228 317 S C 0.459 175.059 174.600 -0.001 0.000 0.995 317 S CA 0.043 58.152 58.200 -0.152 0.000 0.934 317 S CB 0.103 63.165 63.200 -0.230 0.000 0.771 317 S HN 0.202 nan 8.310 nan 0.000 0.522 318 V N 3.721 123.569 119.914 -0.109 0.000 2.320 318 V HA 0.207 4.337 4.120 0.017 0.000 0.265 318 V C 0.813 176.868 176.094 -0.064 0.000 1.048 318 V CA -0.448 61.837 62.300 -0.026 0.000 0.865 318 V CB 1.040 32.800 31.823 -0.104 0.000 1.043 318 V HN 0.177 nan 8.190 nan 0.000 0.474 319 K N 2.753 123.201 120.400 0.080 0.000 2.283 319 K HA -0.123 4.208 4.320 0.017 0.000 0.202 319 K C 1.602 178.207 176.600 0.007 0.000 1.048 319 K CA 0.748 57.064 56.287 0.049 0.000 0.948 319 K CB 0.207 32.870 32.500 0.272 0.000 0.742 319 K HN 0.600 nan 8.250 nan 0.000 0.458 320 E N 0.659 120.900 120.200 0.068 0.000 2.204 320 E HA -0.089 4.271 4.350 0.017 0.000 0.195 320 E C 1.747 178.280 176.600 -0.112 0.000 0.990 320 E CA 0.766 57.197 56.400 0.052 0.000 0.821 320 E CB -0.109 29.672 29.700 0.134 0.000 0.750 320 E HN 0.225 nan 8.360 nan 0.000 0.477 321 R N -0.041 120.321 120.500 -0.230 0.000 2.285 321 R HA 0.041 4.391 4.340 0.017 0.000 0.213 321 R C 1.303 177.503 176.300 -0.167 0.000 1.068 321 R CA 0.516 56.375 56.100 -0.401 0.000 1.004 321 R CB -0.076 29.718 30.300 -0.842 0.000 0.873 321 R HN 0.209 nan 8.270 nan 0.000 0.467 322 L N -0.200 120.918 121.223 -0.175 0.000 2.612 322 L HA 0.095 4.445 4.340 0.017 0.000 0.230 322 L C -0.236 176.256 176.870 -0.630 0.000 1.140 322 L CA 0.154 54.770 54.840 -0.374 0.000 0.896 322 L CB -0.078 41.693 42.059 -0.481 0.000 1.065 322 L HN 0.080 nan 8.230 nan 0.000 0.447 323 Y N 0.447 120.591 120.300 -0.260 0.000 2.393 323 Y HA 0.250 4.810 4.550 0.017 0.000 0.341 323 Y C 0.572 176.360 175.900 -0.185 0.000 0.988 323 Y CA -1.512 56.454 58.100 -0.223 0.000 1.078 323 Y CB 1.142 39.388 38.460 -0.355 0.000 1.203 323 Y HN 0.067 nan 8.280 nan 0.000 0.453 324 N N -0.020 118.691 118.700 0.018 0.000 2.374 324 N HA 0.043 4.793 4.740 0.017 0.000 0.284 324 N C 0.220 175.741 175.510 0.019 0.000 1.280 324 N CA -0.277 52.790 53.050 0.028 0.000 0.963 324 N CB 0.359 38.870 38.487 0.040 0.000 1.141 324 N HN 0.489 nan 8.380 nan 0.000 0.565 325 D N -0.916 119.501 120.400 0.027 0.000 2.309 325 D HA -0.110 4.540 4.640 0.017 0.000 0.212 325 D C 0.174 176.495 176.300 0.035 0.000 0.968 325 D CA 1.063 55.077 54.000 0.022 0.000 0.882 325 D CB -0.060 40.753 40.800 0.022 0.000 0.918 325 D HN 0.669 nan 8.370 nan 0.000 0.503 326 E N 0.429 120.660 120.200 0.052 0.000 2.451 326 E HA 0.021 4.382 4.350 0.017 0.000 0.194 326 E C -0.417 176.246 176.600 0.104 0.000 1.027 326 E CA -0.170 56.271 56.400 0.069 0.000 0.914 326 E CB 0.477 30.215 29.700 0.064 0.000 1.054 326 E HN 0.037 nan 8.360 nan 0.000 0.461 327 D N 1.060 121.524 120.400 0.106 0.000 2.772 327 D HA -0.169 4.481 4.640 0.017 0.000 0.233 327 D C -0.446 176.043 176.300 0.315 0.000 1.143 327 D CA 0.849 54.958 54.000 0.183 0.000 0.700 327 D CB -0.691 40.248 40.800 0.232 0.000 1.076 327 D HN 0.252 nan 8.370 nan 0.000 0.430 328 I N 0.463 121.197 120.570 0.273 0.000 2.474 328 I HA 0.287 4.467 4.170 0.017 0.000 0.294 328 I C 0.643 176.902 176.117 0.236 0.000 1.005 328 I CA -0.978 60.498 61.300 0.294 0.000 1.113 328 I CB 1.142 39.243 38.000 0.168 0.000 1.289 328 I HN -0.134 nan 8.210 nan 0.000 0.436 329 F N 6.556 126.525 119.950 0.031 0.000 2.578 329 F HA 0.059 4.596 4.527 0.017 0.000 0.381 329 F C 0.880 176.567 175.800 -0.188 0.000 1.069 329 F CA 0.406 58.178 58.000 -0.380 0.000 1.231 329 F CB 0.329 39.125 39.000 -0.340 0.000 1.086 329 F HN 0.597 nan 8.300 nan 0.000 0.564 330 D N 2.656 122.571 120.400 -0.808 0.000 2.594 330 D HA 0.068 4.718 4.640 0.017 0.000 0.256 330 D C 0.274 176.228 176.300 -0.578 0.000 1.393 330 D CA -0.041 53.658 54.000 -0.502 0.000 0.797 330 D CB -0.648 40.032 40.800 -0.200 0.000 1.110 330 D HN 0.562 nan 8.370 nan 0.000 0.495 331 D N 0.355 119.984 120.400 -1.286 0.000 2.983 331 D HA -0.163 4.487 4.640 0.017 0.000 0.225 331 D C 1.254 177.609 176.300 0.091 0.000 1.174 331 D CA 2.071 55.676 54.000 -0.658 0.000 0.831 331 D CB -1.363 39.268 40.800 -0.282 0.000 1.104 331 D HN 0.770 nan 8.370 nan 0.000 0.421 332 G N -1.376 107.438 108.800 0.023 0.000 2.141 332 G HA2 -0.375 3.595 3.960 0.017 0.000 0.242 332 G HA3 -0.375 3.595 3.960 0.017 0.000 0.242 332 G C 0.990 176.126 174.900 0.394 0.000 0.982 332 G CA 0.665 45.988 45.100 0.371 0.000 0.662 332 G HN 0.375 nan 8.290 nan 0.000 0.527 333 W N 0.597 121.953 121.300 0.094 0.000 2.332 333 W HA -0.173 4.497 4.660 0.017 0.000 0.321 333 W C 2.199 178.756 176.519 0.064 0.000 1.219 333 W CA 2.374 59.782 57.345 0.106 0.000 1.277 333 W CB -0.429 29.005 29.460 -0.044 0.000 1.161 333 W HN 0.530 nan 8.180 nan 0.000 0.476 334 Q N -0.752 119.206 119.800 0.263 0.000 2.079 334 Q HA -0.271 4.080 4.340 0.017 0.000 0.200 334 Q C 2.293 178.275 176.000 -0.030 0.000 0.974 334 Q CA 2.205 58.060 55.803 0.085 0.000 0.840 334 Q CB -1.114 27.691 28.738 0.112 0.000 0.898 334 Q HN 0.295 nan 8.270 nan 0.000 0.430 335 W N 1.273 122.503 121.300 -0.117 0.000 2.338 335 W HA -0.236 4.434 4.660 0.016 0.000 0.304 335 W C 2.486 178.811 176.519 -0.324 0.000 1.212 335 W CA 2.544 59.784 57.345 -0.175 0.000 1.264 335 W CB -0.406 28.987 29.460 -0.113 0.000 1.142 335 W HN 0.320 nan 8.180 nan 0.000 0.512 336 S N -0.093 115.439 115.700 -0.281 0.000 2.383 336 S HA -0.234 4.246 4.470 0.017 0.000 0.227 336 S C 1.871 175.964 174.600 -0.846 0.000 1.026 336 S CA 1.528 59.273 58.200 -0.758 0.000 0.981 336 S CB -1.002 61.769 63.200 -0.716 0.000 0.818 336 S HN 0.389 nan 8.310 nan 0.000 0.472 337 I N 2.009 122.168 120.570 -0.685 0.000 2.226 337 I HA -0.224 3.956 4.170 0.017 0.000 0.245 337 I C 3.001 178.765 176.117 -0.589 0.000 1.100 337 I CA 1.570 62.402 61.300 -0.779 0.000 1.374 337 I CB -0.437 37.120 38.000 -0.739 0.000 1.057 337 I HN 0.402 nan 8.210 nan 0.000 0.413 338 Q N -0.163 119.330 119.800 -0.512 0.000 2.119 338 Q HA -0.155 4.195 4.340 0.017 0.000 0.201 338 Q C 2.182 177.877 176.000 -0.509 0.000 0.972 338 Q CA 1.929 57.471 55.803 -0.434 0.000 0.847 338 Q CB -0.241 28.282 28.738 -0.358 0.000 0.903 338 Q HN 0.488 nan 8.270 nan 0.000 0.433 339 T N 1.242 115.347 114.554 -0.748 0.000 2.777 339 T HA -0.076 4.285 4.350 0.017 0.000 0.266 339 T C 1.894 176.322 174.700 -0.455 0.000 1.040 339 T CA 0.872 62.552 62.100 -0.699 0.000 1.141 339 T CB -0.112 68.060 68.868 -1.159 0.000 0.868 339 T HN 0.176 nan 8.240 nan 0.000 0.444 340 I N 1.531 121.741 120.570 -0.600 0.000 2.202 340 I HA -0.159 4.021 4.170 0.017 0.000 0.242 340 I C 2.377 178.304 176.117 -0.316 0.000 1.091 340 I CA 0.899 61.919 61.300 -0.467 0.000 1.368 340 I CB -0.327 37.284 38.000 -0.648 0.000 1.058 340 I HN 0.139 nan 8.210 nan 0.000 0.410 341 N N 1.073 119.568 118.700 -0.342 0.000 2.223 341 N HA -0.120 4.630 4.740 0.017 0.000 0.185 341 N C 1.786 177.180 175.510 -0.193 0.000 1.016 341 N CA 1.547 54.448 53.050 -0.248 0.000 0.863 341 N CB -0.608 37.731 38.487 -0.248 0.000 0.983 341 N HN 0.416 nan 8.380 nan 0.000 0.429 342 G N -0.776 107.899 108.800 -0.209 0.000 2.744 342 G HA2 -0.013 3.957 3.960 0.017 0.000 0.211 342 G HA3 -0.013 3.957 3.960 0.017 0.000 0.211 342 G C 1.158 175.986 174.900 -0.121 0.000 1.143 342 G CA 1.025 46.030 45.100 -0.157 0.000 0.788 342 G HN 0.508 nan 8.290 nan 0.000 0.534 343 S N -0.955 114.672 115.700 -0.121 0.000 3.756 343 S HA 0.649 5.129 4.470 0.017 0.000 0.183 343 S C 0.178 174.733 174.600 -0.075 0.000 1.093 343 S CA 0.720 58.874 58.200 -0.077 0.000 1.303 343 S CB 1.135 64.310 63.200 -0.041 0.000 1.593 343 S HN 0.993 nan 8.310 nan 0.000 0.841 344 S N -0.705 114.962 115.700 -0.056 0.000 2.595 344 S HA 0.524 5.004 4.470 0.017 0.000 0.270 344 S C 0.238 174.825 174.600 -0.023 0.000 1.145 344 S CA -0.698 57.469 58.200 -0.056 0.000 0.825 344 S CB 0.378 63.554 63.200 -0.041 0.000 1.107 344 S HN 0.423 nan 8.310 nan 0.000 0.461 345 L N 1.094 122.296 121.223 -0.036 0.000 2.046 345 L HA -0.027 4.324 4.340 0.017 0.000 0.208 345 L C 3.056 179.963 176.870 0.061 0.000 1.077 345 L CA 1.967 56.810 54.840 0.005 0.000 0.747 345 L CB -0.927 41.120 42.059 -0.020 0.000 0.896 345 L HN 0.970 nan 8.230 nan 0.000 0.432 346 A N -0.474 122.359 122.820 0.021 0.000 1.883 346 A HA -0.278 4.052 4.320 0.017 0.000 0.217 346 A C 2.195 179.786 177.584 0.012 0.000 1.186 346 A CA 1.770 53.815 52.037 0.013 0.000 0.624 346 A CB -0.531 18.464 19.000 -0.007 0.000 0.822 346 A HN 0.487 nan 8.150 nan 0.000 0.444 347 Q N -2.011 117.797 119.800 0.014 0.000 2.084 347 Q HA -0.146 4.205 4.340 0.017 0.000 0.202 347 Q C 1.928 177.939 176.000 0.018 0.000 0.978 347 Q CA 1.590 57.392 55.803 -0.002 0.000 0.844 347 Q CB -0.291 28.444 28.738 -0.005 0.000 0.898 347 Q HN 0.737 nan 8.270 nan 0.000 0.426 348 F N 1.403 121.317 119.950 -0.061 0.000 2.146 348 F HA -0.147 4.391 4.527 0.017 0.000 0.298 348 F C 2.147 177.936 175.800 -0.018 0.000 1.096 348 F CA 1.345 59.329 58.000 -0.026 0.000 1.275 348 F CB 0.089 39.024 39.000 -0.108 0.000 1.008 348 F HN -0.129 nan 8.300 nan 0.000 0.480 349 R N -0.194 120.361 120.500 0.092 0.000 2.083 349 R HA -0.224 4.126 4.340 0.017 0.000 0.237 349 R C 2.339 178.562 176.300 -0.129 0.000 1.137 349 R CA 1.889 57.992 56.100 0.005 0.000 0.951 349 R CB -0.738 29.591 30.300 0.048 0.000 0.851 349 R HN 0.455 nan 8.270 nan 0.000 0.434 350 Q N 0.928 120.648 119.800 -0.133 0.000 2.049 350 Q HA -0.165 4.185 4.340 0.017 0.000 0.198 350 Q C 1.506 177.352 176.000 -0.256 0.000 0.971 350 Q CA 1.538 57.227 55.803 -0.189 0.000 0.833 350 Q CB 0.221 28.880 28.738 -0.132 0.000 0.896 350 Q HN 0.390 nan 8.270 nan 0.000 0.434 351 E N -1.040 118.985 120.200 -0.292 0.000 2.158 351 E HA -0.103 4.257 4.350 0.017 0.000 0.191 351 E C 1.500 177.708 176.600 -0.654 0.000 0.982 351 E CA 0.745 56.876 56.400 -0.447 0.000 0.823 351 E CB 0.245 29.658 29.700 -0.479 0.000 0.766 351 E HN 0.425 nan 8.360 nan 0.000 0.468 352 H N -1.409 117.393 119.070 -0.446 0.000 3.046 352 H HA 0.137 4.703 4.556 0.017 0.000 0.262 352 H C 1.455 176.599 175.328 -0.307 0.000 1.044 352 H CA 1.360 57.120 56.048 -0.480 0.000 1.209 352 H CB 1.037 30.205 29.762 -0.990 0.000 1.507 352 H HN 0.179 nan 8.280 nan 0.000 0.507 353 T N -2.761 111.660 114.554 -0.221 0.000 3.084 353 T HA 0.469 4.829 4.350 0.017 0.000 0.270 353 T C 1.145 175.749 174.700 -0.159 0.000 1.008 353 T CA 0.368 62.421 62.100 -0.078 0.000 0.900 353 T CB 0.199 69.081 68.868 0.023 0.000 1.084 353 T HN 0.268 nan 8.240 nan 0.000 0.538 354 A N 0.350 123.016 122.820 -0.256 0.000 2.822 354 A HA 0.138 4.468 4.320 0.017 0.000 0.287 354 A C 0.809 178.112 177.584 -0.468 0.000 1.479 354 A CA 0.651 52.460 52.037 -0.380 0.000 0.779 354 A CB -2.371 16.401 19.000 -0.380 0.000 1.022 354 A HN 1.690 nan 8.150 nan 0.000 0.532 355 A N -0.911 121.706 122.820 -0.339 0.000 2.286 355 A HA 0.743 5.073 4.320 0.017 0.000 0.286 355 A C -0.169 177.176 177.584 -0.399 0.000 1.097 355 A CA -0.296 51.589 52.037 -0.253 0.000 0.821 355 A CB 0.243 19.198 19.000 -0.076 0.000 1.076 355 A HN 0.991 nan 8.150 nan 0.000 0.490 356 F N 1.228 121.139 119.950 -0.066 0.000 2.350 356 F HA 0.242 4.779 4.527 0.017 0.000 0.365 356 F C 1.445 177.162 175.800 -0.139 0.000 1.122 356 F CA -0.327 57.603 58.000 -0.117 0.000 1.139 356 F CB 1.062 39.967 39.000 -0.158 0.000 1.220 356 F HN 0.733 nan 8.300 nan 0.000 0.499 357 E N 2.518 122.708 120.200 -0.017 0.000 2.136 357 E HA -0.203 4.157 4.350 0.017 0.000 0.208 357 E C 1.515 178.087 176.600 -0.046 0.000 1.035 357 E CA 1.194 57.571 56.400 -0.037 0.000 0.838 357 E CB -0.546 29.122 29.700 -0.053 0.000 0.748 357 E HN 0.723 nan 8.360 nan 0.000 0.459 358 G N 3.406 112.158 108.800 -0.079 0.000 2.526 358 G HA2 0.102 4.073 3.960 0.017 0.000 0.293 358 G HA3 0.102 4.073 3.960 0.017 0.000 0.293 358 G C 0.311 175.121 174.900 -0.150 0.000 0.882 358 G CA 0.452 45.466 45.100 -0.144 0.000 1.656 358 G HN 0.184 nan 8.290 nan 0.000 0.474 359 T N 1.180 115.683 114.554 -0.084 0.000 2.906 359 T HA 0.150 4.511 4.350 0.017 0.000 0.329 359 T C 1.229 175.884 174.700 -0.075 0.000 1.091 359 T CA 0.019 62.087 62.100 -0.053 0.000 1.127 359 T CB 0.466 69.317 68.868 -0.029 0.000 1.035 359 T HN 0.495 nan 8.240 nan 0.000 0.547 360 S N 0.000 115.682 115.700 -0.030 0.000 2.498 360 S HA 0.000 4.480 4.470 0.017 0.000 0.327 360 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 360 S CB 0.000 63.211 63.200 0.019 0.000 0.593 360 S HN 0.000 nan 8.310 nan 0.000 0.517