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 3n91_1_A DATA FIRST_RESID 30 DATA SEQUENCE FDYQTVYFAN QYGLRTIELG ESEFVDNTLD NQHKXVIKAA WGGGYTNRNN DATA SEQUENCE VVINFKVDES LCDNLYFKDT DQPLVPXPAS YYTLASDRIA IPKGQIXAGV DATA SEQUENCE EVQLTDDFFA DEKSISENYV IPLLXTNVQG ADSILQGKPV VENPVLTNAG DATA SEQUENCE DWSILPQNFV LYAVKYVNPW HGEYLRRGID HATVAGTSKD IIRHEQFVEN DATA SEQUENCE DEVVNISTKS XKDNLLTLKT KDESGKDISY TVRLSFAEDG SCTVHSGSQN DATA SEQUENCE VVVSGSGKFV SKGEKNSLGG KDRNAIYLDY TVNLTDNNIQ LATKDTLVLR DATA SEQUENCE TRNVYGGKSL EVVRK 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 30 F HA 0.000 nan 4.527 nan 0.000 0.279 30 F C 0.000 175.851 175.800 0.084 0.000 0.967 30 F CA 0.000 58.038 58.000 0.063 0.000 1.383 30 F CB 0.000 39.028 39.000 0.046 0.000 1.145 31 D N 0.894 121.416 120.400 0.204 0.000 2.382 31 D HA 0.013 4.656 4.640 0.005 0.000 0.245 31 D C -0.673 175.725 176.300 0.164 0.000 1.120 31 D CA 0.240 54.340 54.000 0.166 0.000 0.890 31 D CB 1.183 42.060 40.800 0.130 0.000 1.201 31 D HN 0.250 nan 8.370 nan 0.000 0.433 32 Y N 1.076 121.363 120.300 -0.022 0.000 2.805 32 Y HA 0.185 4.737 4.550 0.005 0.000 0.339 32 Y C -0.605 175.211 175.900 -0.139 0.000 1.012 32 Y CA -0.856 57.211 58.100 -0.054 0.000 1.262 32 Y CB 0.565 38.997 38.460 -0.047 0.000 1.100 32 Y HN 0.207 nan 8.280 nan 0.000 0.559 33 Q N 1.843 121.471 119.800 -0.287 0.000 2.392 33 Q HA 0.432 4.775 4.340 0.005 0.000 0.262 33 Q C -0.384 175.351 176.000 -0.442 0.000 1.003 33 Q CA 0.346 55.916 55.803 -0.389 0.000 0.888 33 Q CB 0.927 29.600 28.738 -0.107 0.000 1.260 33 Q HN 0.524 nan 8.270 nan 0.000 0.435 34 T N 0.656 114.906 114.554 -0.507 0.000 2.916 34 T HA 0.639 4.992 4.350 0.005 0.000 0.305 34 T C -1.078 173.487 174.700 -0.225 0.000 1.119 34 T CA -0.866 61.056 62.100 -0.297 0.000 1.008 34 T CB 1.401 70.147 68.868 -0.204 0.000 1.129 34 T HN 0.489 nan 8.240 nan 0.000 0.480 35 V N 1.141 121.019 119.914 -0.060 0.000 2.815 35 V HA 1.029 5.152 4.120 0.005 0.000 0.314 35 V C -1.329 174.808 176.094 0.072 0.000 1.064 35 V CA -0.978 61.337 62.300 0.026 0.000 0.952 35 V CB 1.289 33.108 31.823 -0.007 0.000 1.020 35 V HN 1.021 nan 8.190 nan 0.000 0.439 36 Y N 1.095 121.254 120.300 -0.235 0.000 2.750 36 Y HA 0.801 5.354 4.550 0.005 0.000 0.335 36 Y C -2.027 173.670 175.900 -0.337 0.000 1.252 36 Y CA -2.367 55.562 58.100 -0.285 0.000 1.064 36 Y CB 0.982 39.335 38.460 -0.179 0.000 1.321 36 Y HN 0.522 nan 8.280 nan 0.000 0.451 37 F N 1.535 121.403 119.950 -0.136 0.000 2.404 37 F HA 0.701 5.231 4.527 0.005 0.000 0.354 37 F C 1.133 176.823 175.800 -0.184 0.000 1.122 37 F CA -0.365 57.484 58.000 -0.251 0.000 1.080 37 F CB 1.844 40.690 39.000 -0.257 0.000 1.131 37 F HN 0.883 nan 8.300 nan 0.000 0.471 38 A N 2.987 125.760 122.820 -0.079 0.000 2.015 38 A HA -0.026 4.296 4.320 0.005 0.000 0.219 38 A C 0.647 178.248 177.584 0.028 0.000 1.163 38 A CA 1.027 53.092 52.037 0.048 0.000 0.646 38 A CB -0.340 18.646 19.000 -0.022 0.000 0.806 38 A HN 0.657 nan 8.150 nan 0.000 0.448 39 N N -1.002 117.656 118.700 -0.070 0.000 2.295 39 N HA 0.346 5.089 4.740 0.005 0.000 0.293 39 N C -0.430 174.846 175.510 -0.391 0.000 1.040 39 N CA -0.347 52.602 53.050 -0.169 0.000 0.840 39 N CB 1.821 40.232 38.487 -0.127 0.000 1.468 39 N HN 0.031 nan 8.380 nan 0.000 0.478 40 Q N 0.507 119.992 119.800 -0.525 0.000 2.302 40 Q HA 0.165 4.508 4.340 0.005 0.000 0.202 40 Q C -0.629 174.736 176.000 -1.057 0.000 0.936 40 Q CA 1.254 56.444 55.803 -1.021 0.000 0.886 40 Q CB 0.142 28.069 28.738 -1.352 0.000 0.986 40 Q HN 0.556 nan 8.270 nan 0.000 0.487 41 Y N -1.101 119.027 120.300 -0.286 0.000 2.329 41 Y HA 0.708 5.260 4.550 0.005 0.000 0.328 41 Y C 0.365 176.122 175.900 -0.238 0.000 0.992 41 Y CA -1.156 56.808 58.100 -0.227 0.000 1.151 41 Y CB 1.864 40.264 38.460 -0.099 0.000 1.150 41 Y HN -0.126 nan 8.280 nan 0.000 0.450 42 G N 2.023 110.705 108.800 -0.197 0.000 2.574 42 G HA2 0.665 4.628 3.960 0.005 0.000 0.299 42 G HA3 0.665 4.628 3.960 0.005 0.000 0.299 42 G C -2.355 172.613 174.900 0.113 0.000 1.298 42 G CA -0.888 44.152 45.100 -0.100 0.000 0.952 42 G HN 0.439 nan 8.290 nan 0.000 0.477 43 L N 0.781 122.109 121.223 0.174 0.000 2.404 43 L HA 0.802 5.145 4.340 0.005 0.000 0.272 43 L C -0.554 176.409 176.870 0.155 0.000 0.980 43 L CA -1.006 53.935 54.840 0.169 0.000 0.836 43 L CB 1.756 43.892 42.059 0.129 0.000 1.238 43 L HN 0.501 nan 8.230 nan 0.000 0.408 44 R N 2.718 123.301 120.500 0.139 0.000 2.343 44 R HA 0.684 5.027 4.340 0.005 0.000 0.320 44 R C -1.199 175.141 176.300 0.066 0.000 0.956 44 R CA -0.186 55.958 56.100 0.073 0.000 0.836 44 R CB 1.229 31.524 30.300 -0.008 0.000 1.151 44 R HN 0.663 nan 8.270 nan 0.000 0.450 45 T N 6.385 120.975 114.554 0.059 0.000 2.753 45 T HA 0.360 4.713 4.350 0.005 0.000 0.297 45 T C 0.175 174.911 174.700 0.061 0.000 0.981 45 T CA -0.541 61.590 62.100 0.052 0.000 0.956 45 T CB 0.278 69.152 68.868 0.010 0.000 0.936 45 T HN 0.355 nan 8.240 nan 0.000 0.463 46 I N 3.559 124.203 120.570 0.123 0.000 2.581 46 I HA 0.082 4.254 4.170 0.005 0.000 0.285 46 I C 0.978 177.165 176.117 0.116 0.000 1.129 46 I CA 0.142 61.531 61.300 0.149 0.000 1.397 46 I CB -0.032 38.138 38.000 0.283 0.000 1.399 46 I HN 0.733 nan 8.210 nan 0.000 0.537 47 E N 7.788 128.016 120.200 0.047 0.000 1.986 47 E HA 0.317 4.670 4.350 0.005 0.000 0.264 47 E C -0.683 175.902 176.600 -0.025 0.000 1.023 47 E CA -0.500 55.892 56.400 -0.013 0.000 0.834 47 E CB 0.422 30.104 29.700 -0.030 0.000 1.111 47 E HN 0.492 nan 8.360 nan 0.000 0.417 48 L N 3.309 124.511 121.223 -0.035 0.000 2.436 48 L HA 0.439 4.782 4.340 0.005 0.000 0.265 48 L C 1.220 177.971 176.870 -0.199 0.000 1.168 48 L CA 0.544 55.327 54.840 -0.094 0.000 0.815 48 L CB 0.673 42.668 42.059 -0.107 0.000 1.109 48 L HN 0.879 nan 8.230 nan 0.000 0.462 49 G N 1.925 110.594 108.800 -0.218 0.000 2.488 49 G HA2 -0.242 3.721 3.960 0.005 0.000 0.237 49 G HA3 -0.242 3.721 3.960 0.005 0.000 0.237 49 G C -0.497 174.309 174.900 -0.157 0.000 1.209 49 G CA -0.033 44.906 45.100 -0.268 0.000 0.929 49 G HN 0.760 nan 8.290 nan 0.000 0.578 50 E N 0.110 120.227 120.200 -0.139 0.000 2.151 50 E HA 0.574 4.927 4.350 0.005 0.000 0.275 50 E C -0.600 175.970 176.600 -0.050 0.000 0.936 50 E CA -0.024 56.340 56.400 -0.061 0.000 0.777 50 E CB 1.268 30.965 29.700 -0.005 0.000 1.108 50 E HN 0.624 nan 8.360 nan 0.000 0.401 51 S N 2.582 118.261 115.700 -0.036 0.000 2.500 51 S HA 0.436 4.909 4.470 0.005 0.000 0.301 51 S C 0.587 175.178 174.600 -0.016 0.000 1.092 51 S CA 0.304 58.487 58.200 -0.029 0.000 1.030 51 S CB 1.567 64.751 63.200 -0.027 0.000 1.031 51 S HN 0.678 nan 8.310 nan 0.000 0.483 52 E N 2.484 122.675 120.200 -0.015 0.000 2.033 52 E HA 0.039 4.392 4.350 0.005 0.000 0.189 52 E C 1.562 178.161 176.600 -0.002 0.000 0.979 52 E CA 1.336 57.731 56.400 -0.008 0.000 0.802 52 E CB -0.833 28.860 29.700 -0.011 0.000 0.763 52 E HN 0.739 nan 8.360 nan 0.000 0.449 53 F N -0.900 119.050 119.950 0.000 0.000 2.811 53 F HA 0.463 4.993 4.527 0.005 0.000 0.301 53 F C 0.804 176.613 175.800 0.015 0.000 1.151 53 F CA 0.184 58.190 58.000 0.011 0.000 1.412 53 F CB 0.514 39.526 39.000 0.020 0.000 1.113 53 F HN 0.265 nan 8.300 nan 0.000 0.579 54 V N -0.375 119.545 119.914 0.010 0.000 3.120 54 V HA 0.392 4.515 4.120 0.005 0.000 0.303 54 V C -1.737 174.358 176.094 0.003 0.000 1.238 54 V CA -1.003 61.304 62.300 0.011 0.000 1.008 54 V CB 2.239 34.076 31.823 0.022 0.000 1.064 54 V HN 0.071 nan 8.190 nan 0.000 0.434 55 D N 3.623 124.024 120.400 0.002 0.000 2.339 55 D HA 0.231 4.874 4.640 0.005 0.000 0.241 55 D C 0.145 176.442 176.300 -0.005 0.000 1.183 55 D CA -0.107 53.891 54.000 -0.003 0.000 0.859 55 D CB 0.662 41.459 40.800 -0.004 0.000 1.067 55 D HN 0.669 nan 8.370 nan 0.000 0.484 56 N N 2.119 120.813 118.700 -0.010 0.000 2.458 56 N HA 0.012 4.755 4.740 0.005 0.000 0.274 56 N C 0.512 176.014 175.510 -0.014 0.000 1.242 56 N CA -0.430 52.614 53.050 -0.010 0.000 0.904 56 N CB 0.202 38.681 38.487 -0.014 0.000 1.206 56 N HN 0.135 nan 8.380 nan 0.000 0.510 57 T N 0.830 115.375 114.554 -0.015 0.000 2.708 57 T HA -0.034 4.319 4.350 0.005 0.000 0.266 57 T C 1.814 176.504 174.700 -0.017 0.000 1.037 57 T CA 0.888 62.976 62.100 -0.020 0.000 1.146 57 T CB -0.044 68.813 68.868 -0.019 0.000 0.865 57 T HN 0.207 nan 8.240 nan 0.000 0.435 58 L N 0.843 122.060 121.223 -0.009 0.000 2.012 58 L HA -0.179 4.164 4.340 0.005 0.000 0.210 58 L C 2.442 179.326 176.870 0.022 0.000 1.073 58 L CA 1.641 56.481 54.840 -0.001 0.000 0.748 58 L CB -0.769 41.286 42.059 -0.006 0.000 0.891 58 L HN 0.245 nan 8.230 nan 0.000 0.431 59 D N -0.082 120.335 120.400 0.029 0.000 2.116 59 D HA -0.202 4.441 4.640 0.005 0.000 0.193 59 D C 1.848 178.202 176.300 0.089 0.000 0.998 59 D CA 1.172 55.214 54.000 0.070 0.000 0.836 59 D CB -0.320 40.509 40.800 0.048 0.000 0.951 59 D HN 0.214 nan 8.370 nan 0.000 0.449 60 N N 0.289 118.997 118.700 0.014 0.000 2.453 60 N HA -0.081 4.662 4.740 0.005 0.000 0.183 60 N C 0.933 176.364 175.510 -0.132 0.000 1.041 60 N CA 0.476 53.500 53.050 -0.044 0.000 0.900 60 N CB 0.041 38.483 38.487 -0.075 0.000 0.961 60 N HN 0.424 nan 8.380 nan 0.000 0.443 61 Q N -0.666 119.086 119.800 -0.080 0.000 2.320 61 Q HA 0.122 4.465 4.340 0.005 0.000 0.201 61 Q C -0.628 175.348 176.000 -0.040 0.000 0.910 61 Q CA -0.093 55.634 55.803 -0.127 0.000 0.946 61 Q CB 0.061 28.764 28.738 -0.058 0.000 1.062 61 Q HN 0.488 nan 8.270 nan 0.000 0.503 62 H N -1.094 117.972 119.070 -0.007 0.000 2.862 62 H HA -0.171 4.388 4.556 0.005 0.000 0.290 62 H C -0.464 174.928 175.328 0.106 0.000 1.211 62 H CA 0.290 56.401 56.048 0.104 0.000 1.140 62 H CB -1.038 28.793 29.762 0.116 0.000 1.341 62 H HN 0.175 nan 8.280 nan 0.000 0.392 66 I N 3.843 124.303 120.570 -0.184 0.000 2.354 66 I HA 0.513 4.686 4.170 0.005 0.000 0.292 66 I C -0.084 176.019 176.117 -0.023 0.000 0.989 66 I CA -0.606 60.581 61.300 -0.189 0.000 1.188 66 I CB 1.798 39.674 38.000 -0.207 0.000 1.342 66 I HN 0.509 nan 8.210 nan 0.000 0.457 67 K N 4.826 125.254 120.400 0.047 0.000 2.156 67 K HA 0.833 5.156 4.320 0.005 0.000 0.254 67 K C -0.745 175.932 176.600 0.127 0.000 0.950 67 K CA -0.609 55.715 56.287 0.060 0.000 0.849 67 K CB 2.506 35.017 32.500 0.018 0.000 1.100 67 K HN 0.678 nan 8.250 nan 0.000 0.434 68 A N 1.128 123.955 122.820 0.011 0.000 2.386 68 A HA 0.879 5.202 4.320 0.005 0.000 0.308 68 A C -1.360 176.104 177.584 -0.199 0.000 1.128 68 A CA -0.673 51.271 52.037 -0.155 0.000 0.789 68 A CB 1.680 20.516 19.000 -0.274 0.000 1.325 68 A HN 0.716 nan 8.150 nan 0.000 0.437 69 A N -0.426 122.170 122.820 -0.374 0.000 2.423 69 A HA 0.732 5.055 4.320 0.005 0.000 0.304 69 A C -1.356 176.168 177.584 -0.101 0.000 1.104 69 A CA -0.419 51.438 52.037 -0.300 0.000 0.757 69 A CB 0.890 19.544 19.000 -0.576 0.000 1.313 69 A HN 1.461 nan 8.150 nan 0.000 0.423 70 W N 0.971 122.208 121.300 -0.104 0.000 2.606 70 W HA 0.640 5.303 4.660 0.005 0.000 0.332 70 W C 0.133 176.696 176.519 0.073 0.000 1.052 70 W CA 0.504 57.846 57.345 -0.006 0.000 1.223 70 W CB 1.893 31.331 29.460 -0.035 0.000 1.383 70 W HN 1.089 nan 8.180 nan 0.000 0.524 71 G N 0.744 109.126 108.800 -0.697 0.000 2.706 71 G HA2 0.467 4.430 3.960 0.005 0.000 0.307 71 G HA3 0.467 4.430 3.960 0.005 0.000 0.307 71 G C 0.329 174.647 174.900 -0.969 0.000 1.307 71 G CA -0.381 44.294 45.100 -0.708 0.000 0.790 71 G HN 1.583 nan 8.290 nan 0.000 0.503 72 G N -2.011 106.415 108.800 -0.623 0.000 2.184 72 G HA2 0.305 4.268 3.960 0.005 0.000 0.264 72 G HA3 0.305 4.268 3.960 0.005 0.000 0.264 72 G C 0.887 175.501 174.900 -0.477 0.000 0.975 72 G CA 1.292 46.118 45.100 -0.458 0.000 0.642 72 G HN 2.101 nan 8.290 nan 0.000 0.536 73 G N -2.495 105.885 108.800 -0.699 0.000 2.870 73 G HA2 0.650 4.613 3.960 0.005 0.000 0.299 73 G HA3 0.650 4.613 3.960 0.005 0.000 0.299 73 G C -0.163 174.479 174.900 -0.429 0.000 1.324 73 G CA 0.131 44.994 45.100 -0.395 0.000 0.808 73 G HN 0.195 nan 8.290 nan 0.000 0.535 74 Y N -0.803 119.693 120.300 0.326 0.000 2.701 74 Y HA 0.328 4.881 4.550 0.005 0.000 0.275 74 Y C 1.301 177.402 175.900 0.335 0.000 1.133 74 Y CA 0.282 58.568 58.100 0.311 0.000 1.241 74 Y CB 0.861 39.416 38.460 0.158 0.000 1.389 74 Y HN 0.328 nan 8.280 nan 0.000 0.486 75 T N 1.602 116.392 114.554 0.393 0.000 2.779 75 T HA 0.192 4.545 4.350 0.005 0.000 0.280 75 T C -0.761 173.898 174.700 -0.068 0.000 0.987 75 T CA -0.710 61.460 62.100 0.116 0.000 0.966 75 T CB 0.817 69.737 68.868 0.086 0.000 0.933 75 T HN 0.005 nan 8.240 nan 0.000 0.442 76 N N 2.178 120.525 118.700 -0.589 0.000 2.401 76 N HA 0.125 4.867 4.740 0.005 0.000 0.255 76 N C 0.992 176.293 175.510 -0.348 0.000 1.110 76 N CA -0.374 52.167 53.050 -0.848 0.000 0.949 76 N CB 0.518 38.114 38.487 -1.485 0.000 1.110 76 N HN 0.434 nan 8.380 nan 0.000 0.490 77 R N 1.840 122.247 120.500 -0.156 0.000 2.276 77 R HA 0.177 4.520 4.340 0.005 0.000 0.196 77 R C -0.301 175.949 176.300 -0.083 0.000 0.961 77 R CA 0.203 56.253 56.100 -0.084 0.000 1.024 77 R CB 0.082 30.372 30.300 -0.017 0.000 0.940 77 R HN 0.534 nan 8.270 nan 0.000 0.480 78 N N 0.657 119.296 118.700 -0.102 0.000 2.402 78 N HA 0.161 4.904 4.740 0.005 0.000 0.294 78 N C -0.920 174.528 175.510 -0.103 0.000 1.203 78 N CA -0.632 52.373 53.050 -0.074 0.000 0.838 78 N CB 0.823 39.291 38.487 -0.033 0.000 1.306 78 N HN -0.111 nan 8.380 nan 0.000 0.510 79 N N 0.437 119.095 118.700 -0.071 0.000 2.401 79 N HA 0.150 4.893 4.740 0.005 0.000 0.255 79 N C -0.711 174.769 175.510 -0.050 0.000 1.110 79 N CA -0.016 52.993 53.050 -0.068 0.000 0.949 79 N CB 0.823 39.280 38.487 -0.049 0.000 1.110 79 N HN 0.196 nan 8.380 nan 0.000 0.490 80 V N 2.876 122.756 119.914 -0.057 0.000 2.481 80 V HA 0.348 4.471 4.120 0.005 0.000 0.286 80 V C 0.255 176.346 176.094 -0.005 0.000 1.042 80 V CA -0.670 61.620 62.300 -0.017 0.000 0.928 80 V CB 1.878 33.704 31.823 0.004 0.000 0.986 80 V HN 0.241 nan 8.190 nan 0.000 0.462 81 V N 6.444 126.362 119.914 0.007 0.000 2.407 81 V HA 0.490 4.613 4.120 0.005 0.000 0.291 81 V C -0.316 175.793 176.094 0.024 0.000 1.018 81 V CA -0.371 61.936 62.300 0.012 0.000 0.842 81 V CB 1.608 33.431 31.823 0.001 0.000 0.996 81 V HN 0.679 nan 8.190 nan 0.000 0.426 82 I N 5.014 125.610 120.570 0.044 0.000 2.328 82 I HA 0.386 4.559 4.170 0.005 0.000 0.287 82 I C 0.140 176.322 176.117 0.109 0.000 1.012 82 I CA -0.281 61.054 61.300 0.058 0.000 1.195 82 I CB 0.816 38.833 38.000 0.030 0.000 1.350 82 I HN 0.539 nan 8.210 nan 0.000 0.464 83 N N 7.016 125.753 118.700 0.063 0.000 2.518 83 N HA 0.539 5.282 4.740 0.005 0.000 0.283 83 N C -0.741 174.844 175.510 0.125 0.000 1.119 83 N CA 0.013 53.069 53.050 0.010 0.000 0.983 83 N CB 1.809 40.276 38.487 -0.032 0.000 1.139 83 N HN 0.454 nan 8.380 nan 0.000 0.465 84 F N -1.221 118.767 119.950 0.064 0.000 2.685 84 F HA 0.652 5.182 4.527 0.005 0.000 0.315 84 F C -0.805 175.049 175.800 0.091 0.000 1.126 84 F CA -1.259 56.802 58.000 0.102 0.000 0.950 84 F CB 1.355 40.461 39.000 0.176 0.000 1.360 84 F HN 0.330 nan 8.300 nan 0.000 0.469 85 K N 0.587 121.191 120.400 0.340 0.000 2.482 85 K HA 0.773 5.096 4.320 0.005 0.000 0.257 85 K C -1.957 174.839 176.600 0.327 0.000 0.969 85 K CA -1.058 55.360 56.287 0.219 0.000 0.842 85 K CB 2.314 34.879 32.500 0.107 0.000 1.359 85 K HN 0.606 nan 8.250 nan 0.000 0.441 86 V N 1.771 121.833 119.914 0.246 0.000 2.555 86 V HA 0.095 4.218 4.120 0.005 0.000 0.286 86 V C -0.520 175.660 176.094 0.143 0.000 1.044 86 V CA 0.152 62.582 62.300 0.217 0.000 1.026 86 V CB 0.839 32.790 31.823 0.213 0.000 0.981 86 V HN 0.830 nan 8.190 nan 0.000 0.480 87 D N 3.323 123.793 120.400 0.117 0.000 2.375 87 D HA 0.238 4.881 4.640 0.005 0.000 0.259 87 D C 0.938 177.264 176.300 0.044 0.000 1.235 87 D CA -0.416 53.628 54.000 0.073 0.000 0.924 87 D CB 1.134 41.975 40.800 0.067 0.000 1.143 87 D HN 0.615 nan 8.370 nan 0.000 0.529 88 E N 0.517 120.743 120.200 0.043 0.000 2.209 88 E HA -0.164 4.189 4.350 0.005 0.000 0.196 88 E C 1.668 178.268 176.600 0.000 0.000 0.993 88 E CA 1.069 57.486 56.400 0.028 0.000 0.819 88 E CB 0.203 29.923 29.700 0.034 0.000 0.745 88 E HN 0.495 nan 8.360 nan 0.000 0.477 89 S N 0.714 116.411 115.700 -0.005 0.000 2.507 89 S HA -0.075 4.398 4.470 0.005 0.000 0.235 89 S C 1.937 176.507 174.600 -0.050 0.000 0.988 89 S CA 0.386 58.571 58.200 -0.024 0.000 0.944 89 S CB -0.337 62.852 63.200 -0.018 0.000 0.762 89 S HN 0.199 nan 8.310 nan 0.000 0.526 90 L N 0.527 121.715 121.223 -0.059 0.000 2.127 90 L HA -0.100 4.243 4.340 0.005 0.000 0.211 90 L C 2.419 179.238 176.870 -0.085 0.000 1.089 90 L CA 0.857 55.632 54.840 -0.109 0.000 0.757 90 L CB -0.727 41.270 42.059 -0.104 0.000 0.899 90 L HN 0.462 nan 8.230 nan 0.000 0.434 91 C N -0.612 118.647 119.300 -0.067 0.000 2.472 91 C HA -0.040 4.423 4.460 0.005 0.000 0.278 91 C C 0.807 175.718 174.990 -0.132 0.000 1.447 91 C CA -0.863 58.097 59.018 -0.097 0.000 1.773 91 C CB -1.255 26.431 27.740 -0.089 0.000 1.793 91 C HN 0.369 nan 8.230 nan 0.000 0.544 92 D N 1.499 121.841 120.400 -0.097 0.000 2.531 92 D HA 0.015 4.658 4.640 0.005 0.000 0.239 92 D C 0.595 176.834 176.300 -0.102 0.000 1.144 92 D CA 1.028 54.973 54.000 -0.092 0.000 0.869 92 D CB -0.230 40.538 40.800 -0.053 0.000 1.160 92 D HN 0.491 nan 8.370 nan 0.000 0.484 93 N N -0.312 118.312 118.700 -0.127 0.000 2.828 93 N HA -0.198 4.545 4.740 0.005 0.000 0.248 93 N C -0.702 174.760 175.510 -0.079 0.000 1.044 93 N CA 0.276 53.295 53.050 -0.051 0.000 0.851 93 N CB -0.894 37.610 38.487 0.028 0.000 1.136 93 N HN 0.361 nan 8.380 nan 0.000 0.572 94 L N 0.560 121.598 121.223 -0.308 0.000 2.325 94 L HA 0.615 4.958 4.340 0.005 0.000 0.278 94 L C -0.506 176.009 176.870 -0.591 0.000 1.023 94 L CA -0.730 53.944 54.840 -0.277 0.000 0.811 94 L CB 0.901 42.822 42.059 -0.229 0.000 1.249 94 L HN -0.016 nan 8.230 nan 0.000 0.431 95 Y N 0.528 120.701 120.300 -0.212 0.000 2.524 95 Y HA 0.415 4.968 4.550 0.005 0.000 0.347 95 Y C -0.338 175.426 175.900 -0.226 0.000 1.005 95 Y CA -0.809 57.167 58.100 -0.206 0.000 1.025 95 Y CB 1.642 40.064 38.460 -0.064 0.000 1.275 95 Y HN 0.227 nan 8.280 nan 0.000 0.460 96 F N 1.897 121.915 119.950 0.114 0.000 2.538 96 F HA 0.156 4.686 4.527 0.005 0.000 0.371 96 F C 1.627 177.459 175.800 0.053 0.000 1.087 96 F CA -0.164 57.868 58.000 0.053 0.000 1.250 96 F CB 0.902 39.924 39.000 0.036 0.000 1.110 96 F HN 0.566 nan 8.300 nan 0.000 0.570 97 K N 1.546 122.056 120.400 0.183 0.000 2.097 97 K HA -0.191 4.132 4.320 0.005 0.000 0.206 97 K C 1.277 177.937 176.600 0.101 0.000 1.049 97 K CA 1.782 58.130 56.287 0.102 0.000 0.933 97 K CB 0.026 32.558 32.500 0.053 0.000 0.717 97 K HN 0.606 nan 8.250 nan 0.000 0.442 98 D N -0.130 120.342 120.400 0.120 0.000 2.084 98 D HA -0.133 4.510 4.640 0.005 0.000 0.194 98 D C 1.864 178.201 176.300 0.061 0.000 0.990 98 D CA 2.125 56.167 54.000 0.070 0.000 0.826 98 D CB -0.223 40.602 40.800 0.041 0.000 0.971 98 D HN 0.505 nan 8.370 nan 0.000 0.453 99 T N -3.354 111.256 114.554 0.094 0.000 3.022 99 T HA 0.084 4.437 4.350 0.005 0.000 0.250 99 T C 0.541 175.305 174.700 0.107 0.000 1.060 99 T CA 0.338 62.480 62.100 0.071 0.000 1.013 99 T CB 0.664 69.544 68.868 0.019 0.000 0.982 99 T HN -0.188 nan 8.240 nan 0.000 0.508 100 D N 0.546 121.035 120.400 0.148 0.000 3.059 100 D HA -0.116 4.527 4.640 0.005 0.000 0.213 100 D C -0.226 176.202 176.300 0.214 0.000 1.144 100 D CA 1.010 55.082 54.000 0.120 0.000 0.975 100 D CB -0.740 40.071 40.800 0.019 0.000 1.125 100 D HN 0.472 nan 8.370 nan 0.000 0.412 101 Q N -0.260 119.725 119.800 0.308 0.000 2.221 101 Q HA 0.510 4.853 4.340 0.005 0.000 0.242 101 Q C -2.175 174.074 176.000 0.415 0.000 0.940 101 Q CA -1.446 54.565 55.803 0.346 0.000 0.896 101 Q CB 0.564 29.439 28.738 0.229 0.000 1.226 101 Q HN 0.167 nan 8.270 nan 0.000 0.463 102 P HA 0.159 nan 4.420 nan 0.000 0.277 102 P C -0.587 176.600 177.300 -0.188 0.000 1.240 102 P CA -0.621 62.323 63.100 -0.259 0.000 0.798 102 P CB 0.486 31.997 31.700 -0.314 0.000 0.979 103 L N 2.425 123.362 121.223 -0.476 0.000 2.462 103 L HA 0.109 4.452 4.340 0.005 0.000 0.272 103 L C 0.123 176.916 176.870 -0.128 0.000 1.166 103 L CA 0.428 55.028 54.840 -0.399 0.000 0.880 103 L CB 0.070 41.828 42.059 -0.501 0.000 1.142 103 L HN 0.120 nan 8.230 nan 0.000 0.473 104 V N 6.325 126.257 119.914 0.031 0.000 2.384 104 V HA 0.402 4.525 4.120 0.005 0.000 0.287 104 V C -1.881 174.314 176.094 0.168 0.000 1.020 104 V CA -1.773 60.576 62.300 0.081 0.000 0.850 104 V CB 1.438 33.312 31.823 0.085 0.000 0.987 104 V HN 0.627 nan 8.190 nan 0.000 0.436 108 A N 1.050 123.822 122.820 -0.079 0.000 1.997 108 A HA -0.174 4.149 4.320 0.005 0.000 0.221 108 A C 1.853 179.337 177.584 -0.167 0.000 1.172 108 A CA 2.546 54.477 52.037 -0.177 0.000 0.645 108 A CB -0.882 18.031 19.000 -0.145 0.000 0.813 108 A HN 0.771 nan 8.150 nan 0.000 0.454 109 S N -2.248 113.428 115.700 -0.040 0.000 2.561 109 S HA -0.021 4.452 4.470 0.005 0.000 0.225 109 S C 1.446 176.200 174.600 0.257 0.000 0.977 109 S CA 0.619 58.863 58.200 0.074 0.000 0.926 109 S CB -0.527 62.738 63.200 0.108 0.000 0.769 109 S HN 0.509 nan 8.310 nan 0.000 0.533 110 Y N 1.754 122.070 120.300 0.026 0.000 2.544 110 Y HA 0.298 4.851 4.550 0.005 0.000 0.286 110 Y C 0.439 176.427 175.900 0.147 0.000 1.141 110 Y CA -1.500 56.655 58.100 0.091 0.000 1.299 110 Y CB -0.608 37.897 38.460 0.075 0.000 1.030 110 Y HN 0.620 nan 8.280 nan 0.000 0.543 111 Y N -3.711 116.633 120.300 0.073 0.000 2.592 111 Y HA 0.675 5.228 4.550 0.005 0.000 0.334 111 Y C -1.116 174.791 175.900 0.012 0.000 1.136 111 Y CA -2.103 55.993 58.100 -0.007 0.000 1.042 111 Y CB 0.855 39.272 38.460 -0.071 0.000 1.325 111 Y HN -0.280 nan 8.280 nan 0.000 0.457 112 T N 4.428 119.011 114.554 0.047 0.000 2.890 112 T HA 0.502 4.855 4.350 0.005 0.000 0.295 112 T C -0.611 174.130 174.700 0.067 0.000 0.993 112 T CA -0.575 61.504 62.100 -0.035 0.000 0.979 112 T CB 0.820 69.682 68.868 -0.010 0.000 0.967 112 T HN 0.688 nan 8.240 nan 0.000 0.441 113 L N 2.296 123.563 121.223 0.074 0.000 2.380 113 L HA 0.402 4.745 4.340 0.005 0.000 0.273 113 L C 1.702 178.628 176.870 0.093 0.000 1.138 113 L CA -0.467 54.463 54.840 0.150 0.000 0.832 113 L CB 0.630 42.832 42.059 0.238 0.000 1.124 113 L HN 0.830 nan 8.230 nan 0.000 0.454 114 A N 2.036 124.916 122.820 0.099 0.000 2.066 114 A HA 0.039 4.362 4.320 0.005 0.000 0.218 114 A C 1.010 178.627 177.584 0.055 0.000 1.157 114 A CA 1.233 53.308 52.037 0.064 0.000 0.670 114 A CB 0.017 19.052 19.000 0.057 0.000 0.804 114 A HN 0.647 nan 8.150 nan 0.000 0.453 115 S N -1.668 114.083 115.700 0.085 0.000 2.611 115 S HA 0.381 4.854 4.470 0.005 0.000 0.268 115 S C -1.336 173.248 174.600 -0.027 0.000 1.156 115 S CA 0.088 58.307 58.200 0.032 0.000 0.817 115 S CB 1.060 64.287 63.200 0.045 0.000 1.122 115 S HN 0.306 nan 8.310 nan 0.000 0.466 116 D N 1.139 121.408 120.400 -0.220 0.000 2.395 116 D HA 0.203 4.846 4.640 0.005 0.000 0.226 116 D C 0.405 176.215 176.300 -0.816 0.000 1.146 116 D CA -0.226 53.396 54.000 -0.630 0.000 0.830 116 D CB -0.306 40.258 40.800 -0.393 0.000 0.958 116 D HN 0.634 nan 8.370 nan 0.000 0.501 117 R N -1.015 119.291 120.500 -0.324 0.000 2.680 117 R HA 0.614 4.957 4.340 0.005 0.000 0.269 117 R C -1.558 174.900 176.300 0.263 0.000 1.026 117 R CA -0.938 55.151 56.100 -0.018 0.000 0.889 117 R CB 0.796 31.073 30.300 -0.038 0.000 1.241 117 R HN -0.088 nan 8.270 nan 0.000 0.463 118 I N 1.759 122.496 120.570 0.279 0.000 2.378 118 I HA 0.487 4.660 4.170 0.005 0.000 0.291 118 I C -0.348 175.818 176.117 0.083 0.000 0.992 118 I CA -0.897 60.511 61.300 0.181 0.000 1.154 118 I CB 2.054 40.143 38.000 0.149 0.000 1.315 118 I HN 0.830 nan 8.210 nan 0.000 0.448 119 A N 7.975 130.825 122.820 0.049 0.000 2.271 119 A HA 0.732 5.055 4.320 0.005 0.000 0.317 119 A C -0.459 177.120 177.584 -0.008 0.000 1.245 119 A CA -0.407 51.638 52.037 0.014 0.000 0.857 119 A CB 0.315 19.318 19.000 0.005 0.000 1.175 119 A HN 0.703 nan 8.150 nan 0.000 0.512 120 I N 4.940 125.493 120.570 -0.028 0.000 2.388 120 I HA 0.252 4.425 4.170 0.005 0.000 0.281 120 I C -2.267 173.786 176.117 -0.107 0.000 1.046 120 I CA -2.046 59.215 61.300 -0.065 0.000 1.187 120 I CB 1.477 39.437 38.000 -0.068 0.000 1.351 120 I HN 0.400 nan 8.210 nan 0.000 0.472 121 P HA -0.017 nan 4.420 nan 0.000 0.270 121 P C -0.298 176.911 177.300 -0.151 0.000 1.223 121 P CA -0.493 62.547 63.100 -0.101 0.000 0.785 121 P CB 0.561 32.217 31.700 -0.074 0.000 0.923 122 K N 1.350 121.669 120.400 -0.136 0.000 2.504 122 K HA 0.086 4.409 4.320 0.005 0.000 0.278 122 K C 1.138 177.646 176.600 -0.153 0.000 1.025 122 K CA 1.210 57.404 56.287 -0.155 0.000 1.093 122 K CB -0.970 31.468 32.500 -0.104 0.000 0.873 122 K HN 0.789 nan 8.250 nan 0.000 0.483 123 G N 2.366 111.046 108.800 -0.200 0.000 2.179 123 G HA2 -0.221 3.742 3.960 0.005 0.000 0.260 123 G HA3 -0.221 3.742 3.960 0.005 0.000 0.260 123 G C -0.178 174.622 174.900 -0.167 0.000 0.977 123 G CA 0.093 45.094 45.100 -0.164 0.000 0.641 123 G HN 0.593 nan 8.290 nan 0.000 0.533 124 Q N 0.080 119.758 119.800 -0.203 0.000 2.204 124 Q HA 0.780 5.122 4.340 0.005 0.000 0.254 124 Q C 0.880 176.743 176.000 -0.230 0.000 0.981 124 Q CA -0.287 55.419 55.803 -0.162 0.000 0.897 124 Q CB 2.094 30.760 28.738 -0.120 0.000 1.273 124 Q HN 0.897 nan 8.270 nan 0.000 0.464 128 G N -1.359 107.446 108.800 0.009 0.000 2.680 128 G HA2 0.739 4.702 3.960 0.005 0.000 0.290 128 G HA3 0.739 4.702 3.960 0.005 0.000 0.290 128 G C -1.523 173.400 174.900 0.038 0.000 1.355 128 G CA -0.076 45.035 45.100 0.017 0.000 0.903 128 G HN 1.842 nan 8.290 nan 0.000 0.474 129 V N -0.390 119.549 119.914 0.042 0.000 2.628 129 V HA 0.609 4.732 4.120 0.005 0.000 0.306 129 V C -0.251 175.862 176.094 0.032 0.000 1.045 129 V CA -0.767 61.580 62.300 0.078 0.000 0.905 129 V CB 1.646 33.577 31.823 0.179 0.000 0.997 129 V HN 0.826 nan 8.190 nan 0.000 0.436 130 E N 3.349 123.574 120.200 0.042 0.000 2.301 130 E HA 0.545 4.898 4.350 0.005 0.000 0.275 130 E C -1.359 175.263 176.600 0.036 0.000 1.030 130 E CA -0.408 56.003 56.400 0.019 0.000 0.852 130 E CB 1.750 31.463 29.700 0.021 0.000 1.060 130 E HN 0.583 nan 8.360 nan 0.000 0.401 131 V N 3.966 123.885 119.914 0.008 0.000 2.444 131 V HA 0.152 4.275 4.120 0.005 0.000 0.294 131 V C -0.521 175.592 176.094 0.032 0.000 1.022 131 V CA -0.816 61.505 62.300 0.035 0.000 0.850 131 V CB 1.497 33.309 31.823 -0.018 0.000 0.992 131 V HN 0.612 nan 8.190 nan 0.000 0.426 132 Q N 4.601 124.440 119.800 0.064 0.000 2.331 132 Q HA 0.523 4.866 4.340 0.005 0.000 0.257 132 Q C -1.062 174.993 176.000 0.091 0.000 0.957 132 Q CA -0.016 55.833 55.803 0.076 0.000 0.923 132 Q CB 1.092 29.872 28.738 0.070 0.000 1.212 132 Q HN 0.715 nan 8.270 nan 0.000 0.443 133 L N 3.687 124.961 121.223 0.085 0.000 2.331 133 L HA 0.387 4.730 4.340 0.005 0.000 0.278 133 L C 0.739 177.727 176.870 0.196 0.000 1.106 133 L CA -0.465 54.388 54.840 0.021 0.000 0.824 133 L CB 0.923 42.841 42.059 -0.234 0.000 1.142 133 L HN 0.763 nan 8.230 nan 0.000 0.443 134 T N -2.445 112.202 114.554 0.154 0.000 2.847 134 T HA 0.138 4.491 4.350 0.005 0.000 0.279 134 T C 0.768 175.608 174.700 0.234 0.000 0.984 134 T CA -0.857 61.351 62.100 0.181 0.000 0.988 134 T CB 1.098 70.037 68.868 0.118 0.000 1.040 134 T HN 0.496 nan 8.240 nan 0.000 0.528 135 D N 0.433 120.948 120.400 0.193 0.000 2.221 135 D HA -0.096 4.546 4.640 0.005 0.000 0.204 135 D C 1.492 177.798 176.300 0.010 0.000 0.982 135 D CA 1.116 55.210 54.000 0.156 0.000 0.857 135 D CB -0.303 40.548 40.800 0.086 0.000 0.934 135 D HN 0.592 nan 8.370 nan 0.000 0.475 136 D N -0.197 120.159 120.400 -0.073 0.000 2.123 136 D HA -0.156 4.487 4.640 0.005 0.000 0.196 136 D C 1.719 177.532 176.300 -0.811 0.000 0.992 136 D CA 0.415 54.236 54.000 -0.299 0.000 0.833 136 D CB -0.464 40.263 40.800 -0.122 0.000 0.954 136 D HN 0.189 nan 8.370 nan 0.000 0.455 137 F N 0.306 119.720 119.950 -0.892 0.000 2.095 137 F HA -0.203 4.327 4.527 0.005 0.000 0.298 137 F C 1.830 177.189 175.800 -0.735 0.000 1.104 137 F CA 1.352 58.753 58.000 -1.000 0.000 1.232 137 F CB -0.464 38.103 39.000 -0.721 0.000 0.987 137 F HN -0.106 nan 8.300 nan 0.000 0.475 138 F N 0.217 119.809 119.950 -0.597 0.000 2.367 138 F HA 0.102 4.632 4.527 0.005 0.000 0.298 138 F C 2.498 178.005 175.800 -0.488 0.000 1.094 138 F CA 0.856 58.387 58.000 -0.781 0.000 1.409 138 F CB -1.240 37.341 39.000 -0.699 0.000 1.064 138 F HN 0.061 nan 8.300 nan 0.000 0.528 139 A N -1.104 121.601 122.820 -0.192 0.000 2.067 139 A HA -0.138 4.185 4.320 0.005 0.000 0.219 139 A C 1.045 178.571 177.584 -0.098 0.000 1.158 139 A CA 0.693 52.666 52.037 -0.106 0.000 0.661 139 A CB -0.616 18.335 19.000 -0.082 0.000 0.801 139 A HN 0.176 nan 8.150 nan 0.000 0.452 140 D N 0.389 120.671 120.400 -0.197 0.000 2.371 140 D HA 0.060 4.703 4.640 0.005 0.000 0.256 140 D C 0.669 176.984 176.300 0.026 0.000 1.193 140 D CA 0.067 54.047 54.000 -0.033 0.000 0.881 140 D CB 0.580 41.420 40.800 0.066 0.000 1.143 140 D HN 0.448 nan 8.370 nan 0.000 0.473 141 E N 2.553 122.790 120.200 0.062 0.000 2.219 141 E HA -0.203 4.150 4.350 0.005 0.000 0.198 141 E C 1.149 177.772 176.600 0.038 0.000 0.998 141 E CA 0.946 57.379 56.400 0.054 0.000 0.818 141 E CB 0.259 29.986 29.700 0.046 0.000 0.741 141 E HN 0.475 nan 8.360 nan 0.000 0.477 142 K N 0.102 120.538 120.400 0.060 0.000 2.426 142 K HA 0.096 4.419 4.320 0.005 0.000 0.193 142 K C 1.764 178.353 176.600 -0.018 0.000 1.028 142 K CA 0.155 56.438 56.287 -0.007 0.000 1.047 142 K CB 0.387 32.843 32.500 -0.073 0.000 0.821 142 K HN -0.105 nan 8.250 nan 0.000 0.513 143 S N 1.557 117.271 115.700 0.024 0.000 2.555 143 S HA -0.030 4.443 4.470 0.005 0.000 0.230 143 S C 1.661 176.255 174.600 -0.010 0.000 0.978 143 S CA 0.569 58.734 58.200 -0.057 0.000 0.934 143 S CB -0.310 62.505 63.200 -0.642 0.000 0.766 143 S HN 0.411 nan 8.310 nan 0.000 0.533 144 I N -0.052 120.450 120.570 -0.112 0.000 3.564 144 I HA 0.173 4.346 4.170 0.005 0.000 0.294 144 I C 0.553 176.565 176.117 -0.175 0.000 1.289 144 I CA -0.222 60.898 61.300 -0.301 0.000 1.325 144 I CB -0.146 37.668 38.000 -0.309 0.000 1.039 144 I HN 0.138 nan 8.210 nan 0.000 0.474 145 S N -0.545 115.083 115.700 -0.121 0.000 2.720 145 S HA 0.443 4.916 4.470 0.005 0.000 0.287 145 S C -0.641 173.844 174.600 -0.193 0.000 1.168 145 S CA -0.994 57.118 58.200 -0.146 0.000 0.832 145 S CB 0.950 64.064 63.200 -0.144 0.000 1.166 145 S HN 0.242 nan 8.310 nan 0.000 0.493 146 E N 0.894 120.888 120.200 -0.344 0.000 2.292 146 E HA 0.243 4.596 4.350 0.005 0.000 0.265 146 E C -0.024 176.163 176.600 -0.687 0.000 1.093 146 E CA 0.142 56.136 56.400 -0.676 0.000 0.922 146 E CB 0.257 29.245 29.700 -1.187 0.000 1.001 146 E HN 0.622 nan 8.360 nan 0.000 0.444 147 N N 2.086 120.602 118.700 -0.305 0.000 2.836 147 N HA -0.022 4.721 4.740 0.005 0.000 0.311 147 N C -1.086 174.448 175.510 0.040 0.000 0.752 147 N CA -0.010 52.952 53.050 -0.147 0.000 1.351 147 N CB 0.285 38.508 38.487 -0.440 0.000 1.334 147 N HN 0.222 nan 8.380 nan 0.000 1.396 148 Y N 1.040 121.478 120.300 0.230 0.000 2.309 148 Y HA 0.550 5.103 4.550 0.005 0.000 0.327 148 Y C -0.138 175.866 175.900 0.173 0.000 1.172 148 Y CA -0.545 57.678 58.100 0.205 0.000 1.280 148 Y CB 1.126 39.742 38.460 0.260 0.000 1.234 148 Y HN -0.179 nan 8.280 nan 0.000 0.512 149 V N 4.772 124.844 119.914 0.263 0.000 2.686 149 V HA 0.370 4.492 4.120 0.005 0.000 0.306 149 V C -0.409 175.681 176.094 -0.006 0.000 1.065 149 V CA -1.089 61.286 62.300 0.125 0.000 0.894 149 V CB 2.097 33.978 31.823 0.097 0.000 1.004 149 V HN 0.549 nan 8.190 nan 0.000 0.424 150 I N 7.301 127.815 120.570 -0.094 0.000 2.312 150 I HA 0.408 4.581 4.170 0.005 0.000 0.291 150 I C -2.424 173.645 176.117 -0.081 0.000 1.031 150 I CA -1.505 59.663 61.300 -0.220 0.000 1.293 150 I CB 2.013 39.790 38.000 -0.371 0.000 1.403 150 I HN 0.432 nan 8.210 nan 0.000 0.484 151 P HA 0.492 nan 4.420 nan 0.000 0.306 151 P C -1.266 176.054 177.300 0.034 0.000 1.415 151 P CA -0.507 62.591 63.100 -0.004 0.000 0.959 151 P CB 1.633 33.343 31.700 0.017 0.000 1.003 152 L N 3.814 125.028 121.223 -0.015 0.000 2.365 152 L HA 0.612 4.955 4.340 0.005 0.000 0.273 152 L C -0.099 176.865 176.870 0.157 0.000 1.000 152 L CA -1.047 53.821 54.840 0.047 0.000 0.819 152 L CB 2.294 44.253 42.059 -0.166 0.000 1.284 152 L HN 0.272 nan 8.230 nan 0.000 0.418 156 N N 0.005 118.732 118.700 0.044 0.000 2.647 156 N HA 0.739 5.482 4.740 0.005 0.000 0.266 156 N C -1.843 173.679 175.510 0.020 0.000 1.373 156 N CA -0.775 52.291 53.050 0.027 0.000 0.807 156 N CB 2.594 41.091 38.487 0.017 0.000 1.513 156 N HN 0.474 nan 8.380 nan 0.000 0.505 157 V N -0.468 119.452 119.914 0.009 0.000 2.760 157 V HA 0.520 4.643 4.120 0.005 0.000 0.309 157 V C -1.529 174.566 176.094 0.001 0.000 1.077 157 V CA -0.471 61.833 62.300 0.006 0.000 0.910 157 V CB 1.703 33.526 31.823 0.000 0.000 1.008 157 V HN 0.895 nan 8.190 nan 0.000 0.424 158 Q N 4.747 124.550 119.800 0.004 0.000 2.333 158 Q HA 0.608 4.950 4.340 0.005 0.000 0.267 158 Q C 0.486 176.489 176.000 0.007 0.000 1.012 158 Q CA 0.211 56.014 55.803 -0.000 0.000 0.824 158 Q CB 1.710 30.446 28.738 -0.004 0.000 1.290 158 Q HN 1.714 nan 8.270 nan 0.000 0.449 159 G N 2.029 110.832 108.800 0.005 0.000 2.176 159 G HA2 -0.164 3.799 3.960 0.005 0.000 0.232 159 G HA3 -0.164 3.799 3.960 0.005 0.000 0.232 159 G C -0.184 174.748 174.900 0.053 0.000 0.986 159 G CA 0.008 45.118 45.100 0.015 0.000 0.643 159 G HN 1.116 nan 8.290 nan 0.000 0.522 160 A N -0.598 122.246 122.820 0.041 0.000 2.556 160 A HA 0.722 5.045 4.320 0.005 0.000 0.294 160 A C 0.601 178.131 177.584 -0.090 0.000 1.091 160 A CA 0.467 52.524 52.037 0.034 0.000 0.704 160 A CB 0.793 19.858 19.000 0.108 0.000 1.300 160 A HN -0.048 nan 8.150 nan 0.000 0.406 161 D N 0.395 120.654 120.400 -0.234 0.000 2.123 161 D HA 0.020 4.663 4.640 0.005 0.000 0.200 161 D C 0.853 176.989 176.300 -0.273 0.000 0.976 161 D CA 2.210 55.999 54.000 -0.351 0.000 0.831 161 D CB 0.096 40.426 40.800 -0.784 0.000 0.974 161 D HN 0.717 nan 8.370 nan 0.000 0.469 162 S N -1.023 114.521 115.700 -0.261 0.000 2.615 162 S HA 0.515 4.988 4.470 0.005 0.000 0.269 162 S C -0.791 173.769 174.600 -0.068 0.000 1.161 162 S CA -0.969 57.165 58.200 -0.111 0.000 0.817 162 S CB 1.471 64.655 63.200 -0.027 0.000 1.131 162 S HN -0.020 nan 8.310 nan 0.000 0.467 163 I N 1.165 121.722 120.570 -0.021 0.000 2.499 163 I HA 0.325 4.498 4.170 0.005 0.000 0.296 163 I C -0.218 175.896 176.117 -0.005 0.000 0.992 163 I CA -0.880 60.410 61.300 -0.017 0.000 1.297 163 I CB 1.268 39.268 38.000 -0.000 0.000 1.410 163 I HN 0.600 nan 8.210 nan 0.000 0.507 164 L N 6.473 127.684 121.223 -0.021 0.000 2.462 164 L HA 0.111 4.454 4.340 0.005 0.000 0.283 164 L C 0.896 177.737 176.870 -0.047 0.000 1.166 164 L CA 0.279 55.090 54.840 -0.047 0.000 0.964 164 L CB -0.086 41.907 42.059 -0.110 0.000 1.294 164 L HN 0.707 nan 8.230 nan 0.000 0.449 165 Q N 3.486 123.276 119.800 -0.017 0.000 2.392 165 Q HA 0.266 4.609 4.340 0.005 0.000 0.203 165 Q C 0.861 176.807 176.000 -0.089 0.000 0.917 165 Q CA 0.305 56.099 55.803 -0.014 0.000 0.939 165 Q CB 0.601 29.379 28.738 0.066 0.000 1.063 165 Q HN 0.910 nan 8.270 nan 0.000 0.516 166 G N 2.023 110.777 108.800 -0.076 0.000 2.746 166 G HA2 -0.239 3.723 3.960 0.005 0.000 0.685 166 G HA3 -0.239 3.723 3.960 0.005 0.000 0.685 166 G C -1.103 173.947 174.900 0.250 0.000 1.350 166 G CA -0.747 44.314 45.100 -0.065 0.000 0.837 166 G HN 0.087 nan 8.290 nan 0.000 0.564 167 K N 1.542 122.167 120.400 0.375 0.000 2.483 167 K HA 0.536 4.859 4.320 0.005 0.000 0.256 167 K C -2.352 174.497 176.600 0.415 0.000 0.961 167 K CA -2.125 54.353 56.287 0.320 0.000 0.873 167 K CB 2.343 34.933 32.500 0.150 0.000 1.107 167 K HN 0.407 nan 8.250 nan 0.000 0.432 168 P HA 0.005 nan 4.420 nan 0.000 0.279 168 P C 0.072 177.285 177.300 -0.144 0.000 1.239 168 P CA -0.329 62.628 63.100 -0.237 0.000 0.789 168 P CB 1.721 33.142 31.700 -0.465 0.000 0.933 169 V N 3.281 123.079 119.914 -0.193 0.000 3.542 169 V HA 0.117 4.240 4.120 0.005 0.000 0.296 169 V C 0.314 176.322 176.094 -0.143 0.000 1.364 169 V CA 0.096 62.329 62.300 -0.112 0.000 1.118 169 V CB -0.058 31.731 31.823 -0.057 0.000 0.972 169 V HN 0.494 nan 8.190 nan 0.000 0.430 170 V N -3.724 116.059 119.914 -0.218 0.000 3.232 170 V HA 0.653 4.776 4.120 0.005 0.000 0.303 170 V C -0.617 175.358 176.094 -0.197 0.000 1.311 170 V CA -0.706 61.483 62.300 -0.185 0.000 1.061 170 V CB 1.705 33.414 31.823 -0.190 0.000 1.085 170 V HN 0.004 nan 8.190 nan 0.000 0.447 171 E N 0.713 120.830 120.200 -0.139 0.000 2.314 171 E HA 0.422 4.775 4.350 0.005 0.000 0.262 171 E C -0.104 176.419 176.600 -0.129 0.000 1.093 171 E CA -0.009 56.319 56.400 -0.120 0.000 0.908 171 E CB 0.873 30.528 29.700 -0.075 0.000 1.091 171 E HN 1.122 nan 8.360 nan 0.000 0.425 172 N N -0.090 118.547 118.700 -0.105 0.000 2.714 172 N HA -0.123 4.620 4.740 0.005 0.000 0.253 172 N C -2.453 172.978 175.510 -0.133 0.000 1.024 172 N CA 0.590 53.587 53.050 -0.088 0.000 0.726 172 N CB -1.618 36.833 38.487 -0.061 0.000 0.908 172 N HN 0.365 nan 8.380 nan 0.000 0.542 173 P HA 0.257 nan 4.420 nan 0.000 0.278 173 P C -0.095 177.154 177.300 -0.084 0.000 1.238 173 P CA -0.336 62.544 63.100 -0.367 0.000 0.794 173 P CB 1.135 32.267 31.700 -0.947 0.000 0.955 174 V N 4.496 124.424 119.914 0.023 0.000 2.347 174 V HA 0.087 4.210 4.120 0.005 0.000 0.280 174 V C 1.950 178.279 176.094 0.391 0.000 1.021 174 V CA -0.348 62.044 62.300 0.153 0.000 0.847 174 V CB 0.826 32.692 31.823 0.072 0.000 0.990 174 V HN 0.533 nan 8.190 nan 0.000 0.444 175 L N 3.568 124.969 121.223 0.296 0.000 2.064 175 L HA -0.216 4.127 4.340 0.005 0.000 0.216 175 L C 2.441 179.324 176.870 0.022 0.000 1.077 175 L CA 2.335 57.240 54.840 0.109 0.000 0.766 175 L CB -0.497 41.351 42.059 -0.352 0.000 0.890 175 L HN 0.917 nan 8.230 nan 0.000 0.435 176 T N -4.232 110.296 114.554 -0.044 0.000 3.169 176 T HA 0.009 4.362 4.350 0.005 0.000 0.250 176 T C 0.604 175.435 174.700 0.218 0.000 1.111 176 T CA -0.118 62.042 62.100 0.100 0.000 1.010 176 T CB -0.451 68.439 68.868 0.037 0.000 0.984 176 T HN 0.105 nan 8.240 nan 0.000 0.537 177 N N 0.865 119.723 118.700 0.263 0.000 2.621 177 N HA 0.599 5.342 4.740 0.005 0.000 0.237 177 N C 1.101 176.821 175.510 0.350 0.000 0.997 177 N CA -0.102 53.089 53.050 0.235 0.000 0.918 177 N CB 1.086 39.665 38.487 0.153 0.000 1.122 177 N HN 0.132 nan 8.380 nan 0.000 0.510 178 A N 2.891 125.882 122.820 0.286 0.000 1.958 178 A HA -0.126 4.197 4.320 0.005 0.000 0.221 178 A C 1.944 179.715 177.584 0.311 0.000 1.178 178 A CA 2.003 54.222 52.037 0.303 0.000 0.642 178 A CB -1.182 17.928 19.000 0.182 0.000 0.816 178 A HN 0.663 nan 8.150 nan 0.000 0.453 179 G N -0.745 108.166 108.800 0.186 0.000 2.501 179 G HA2 -0.180 3.783 3.960 0.005 0.000 0.220 179 G HA3 -0.180 3.783 3.960 0.005 0.000 0.220 179 G C 0.803 175.736 174.900 0.055 0.000 1.114 179 G CA 1.077 46.242 45.100 0.107 0.000 0.757 179 G HN 0.488 nan 8.290 nan 0.000 0.559 180 D N -0.619 119.794 120.400 0.021 0.000 2.363 180 D HA 0.103 4.745 4.640 0.005 0.000 0.226 180 D C -0.182 175.794 176.300 -0.540 0.000 1.020 180 D CA 0.177 53.982 54.000 -0.325 0.000 0.892 180 D CB 0.116 40.593 40.800 -0.538 0.000 0.900 180 D HN 0.478 nan 8.370 nan 0.000 0.531 181 W N -0.570 120.744 121.300 0.024 0.000 3.032 181 W HA 0.250 4.913 4.660 0.005 0.000 0.335 181 W C 1.279 177.807 176.519 0.014 0.000 1.154 181 W CA -0.758 56.600 57.345 0.022 0.000 1.204 181 W CB 0.833 30.315 29.460 0.037 0.000 1.416 181 W HN -0.334 nan 8.180 nan 0.000 0.521 182 S N 0.165 116.013 115.700 0.246 0.000 2.441 182 S HA 0.292 4.765 4.470 0.005 0.000 0.224 182 S C 0.346 175.022 174.600 0.127 0.000 1.043 182 S CA 0.451 58.733 58.200 0.136 0.000 0.948 182 S CB 0.149 63.398 63.200 0.081 0.000 0.810 182 S HN 0.368 nan 8.310 nan 0.000 0.504 183 I N 2.424 123.087 120.570 0.155 0.000 2.389 183 I HA 0.366 4.539 4.170 0.005 0.000 0.288 183 I C -0.636 175.517 176.117 0.060 0.000 0.999 183 I CA -0.805 60.540 61.300 0.075 0.000 1.129 183 I CB 1.899 39.917 38.000 0.031 0.000 1.288 183 I HN 0.156 nan 8.210 nan 0.000 0.444 184 L N 8.115 129.320 121.223 -0.030 0.000 2.456 184 L HA 0.231 4.574 4.340 0.005 0.000 0.272 184 L C -1.951 174.719 176.870 -0.333 0.000 1.189 184 L CA -1.471 53.262 54.840 -0.178 0.000 0.846 184 L CB 0.271 42.263 42.059 -0.111 0.000 1.111 184 L HN 0.309 nan 8.230 nan 0.000 0.475 185 P HA 0.082 nan 4.420 nan 0.000 0.280 185 P C -1.088 176.051 177.300 -0.268 0.000 1.244 185 P CA -0.289 62.508 63.100 -0.505 0.000 0.784 185 P CB 0.892 32.117 31.700 -0.792 0.000 0.913 186 Q N 1.736 121.428 119.800 -0.181 0.000 2.106 186 Q HA 0.090 4.433 4.340 0.005 0.000 0.273 186 Q C 0.435 176.412 176.000 -0.038 0.000 0.853 186 Q CA -0.163 55.549 55.803 -0.152 0.000 1.118 186 Q CB 0.222 28.921 28.738 -0.064 0.000 1.240 186 Q HN 0.486 nan 8.270 nan 0.000 0.445 187 N N 0.341 119.062 118.700 0.034 0.000 2.270 187 N HA 0.034 4.777 4.740 0.005 0.000 0.198 187 N C -0.086 175.652 175.510 0.380 0.000 1.117 187 N CA -0.022 53.111 53.050 0.138 0.000 0.845 187 N CB 0.078 38.633 38.487 0.113 0.000 0.980 187 N HN 0.147 nan 8.380 nan 0.000 0.486 188 F N -1.885 118.191 119.950 0.209 0.000 2.629 188 F HA 0.828 5.358 4.527 0.005 0.000 0.316 188 F C -1.163 174.507 175.800 -0.216 0.000 1.081 188 F CA -1.651 56.397 58.000 0.079 0.000 0.954 188 F CB 1.340 40.305 39.000 -0.059 0.000 1.337 188 F HN -0.193 nan 8.300 nan 0.000 0.474 189 V N 2.654 122.273 119.914 -0.493 0.000 2.851 189 V HA 0.683 4.806 4.120 0.005 0.000 0.307 189 V C -2.013 173.822 176.094 -0.432 0.000 1.129 189 V CA -0.748 61.090 62.300 -0.769 0.000 0.932 189 V CB 2.102 33.194 31.823 -1.219 0.000 1.024 189 V HN 0.826 nan 8.190 nan 0.000 0.426 190 L N 7.078 128.053 121.223 -0.415 0.000 2.319 190 L HA 0.562 4.905 4.340 0.005 0.000 0.281 190 L C -1.276 175.426 176.870 -0.282 0.000 1.005 190 L CA -0.090 54.632 54.840 -0.196 0.000 0.828 190 L CB 1.536 43.597 42.059 0.002 0.000 1.227 190 L HN 0.599 nan 8.230 nan 0.000 0.415 191 Y N 2.496 122.732 120.300 -0.107 0.000 2.491 191 Y HA 0.625 5.178 4.550 0.005 0.000 0.334 191 Y C 0.646 176.533 175.900 -0.021 0.000 0.969 191 Y CA -0.828 57.223 58.100 -0.082 0.000 1.241 191 Y CB 1.390 39.759 38.460 -0.152 0.000 1.105 191 Y HN 0.658 nan 8.280 nan 0.000 0.503 192 A N 3.521 126.463 122.820 0.204 0.000 2.488 192 A HA 0.545 4.868 4.320 0.005 0.000 0.249 192 A C -0.512 177.182 177.584 0.182 0.000 1.083 192 A CA -0.176 52.009 52.037 0.247 0.000 0.768 192 A CB 0.043 19.260 19.000 0.361 0.000 1.017 192 A HN 0.500 nan 8.150 nan 0.000 0.496 193 V N 3.575 123.585 119.914 0.159 0.000 2.735 193 V HA 0.702 4.825 4.120 0.005 0.000 0.310 193 V C -0.024 176.230 176.094 0.266 0.000 1.061 193 V CA -0.670 61.699 62.300 0.114 0.000 0.913 193 V CB 1.727 33.482 31.823 -0.114 0.000 1.005 193 V HN 1.139 nan 8.190 nan 0.000 0.428 194 K N 3.057 123.611 120.400 0.256 0.000 2.522 194 K HA 0.761 5.084 4.320 0.005 0.000 0.275 194 K C -1.809 174.983 176.600 0.320 0.000 1.006 194 K CA -0.920 55.542 56.287 0.291 0.000 0.890 194 K CB 2.625 35.169 32.500 0.074 0.000 1.475 194 K HN 0.654 nan 8.250 nan 0.000 0.441 195 Y N -1.633 118.730 120.300 0.105 0.000 2.576 195 Y HA 0.700 5.253 4.550 0.005 0.000 0.346 195 Y C -1.202 174.688 175.900 -0.017 0.000 1.018 195 Y CA -1.219 56.945 58.100 0.106 0.000 1.050 195 Y CB 1.622 40.259 38.460 0.296 0.000 1.280 195 Y HN 0.507 nan 8.280 nan 0.000 0.474 196 V N 0.935 120.790 119.914 -0.098 0.000 2.735 196 V HA 0.653 4.775 4.120 0.005 0.000 0.310 196 V C -0.736 175.337 176.094 -0.034 0.000 1.061 196 V CA -0.913 61.208 62.300 -0.299 0.000 0.913 196 V CB 1.261 32.705 31.823 -0.632 0.000 1.005 196 V HN 1.117 nan 8.190 nan 0.000 0.428 197 N N 3.263 121.959 118.700 -0.008 0.000 2.379 197 N HA 0.507 5.250 4.740 0.005 0.000 0.260 197 N C -2.165 173.147 175.510 -0.330 0.000 1.254 197 N CA -2.101 50.915 53.050 -0.057 0.000 0.958 197 N CB -0.013 38.536 38.487 0.104 0.000 1.208 197 N HN 0.348 nan 8.380 nan 0.000 0.532 198 P HA -0.034 nan 4.420 nan 0.000 0.225 198 P C 0.290 176.970 177.300 -1.033 0.000 1.148 198 P CA 1.239 63.687 63.100 -1.088 0.000 0.779 198 P CB 0.004 30.683 31.700 -1.700 0.000 0.780 199 W N -2.759 118.355 121.300 -0.309 0.000 3.107 199 W HA 0.186 4.849 4.660 0.004 0.000 0.293 199 W C 0.760 177.310 176.519 0.051 0.000 1.239 199 W CA -0.301 56.876 57.345 -0.281 0.000 1.653 199 W CB -1.423 27.648 29.460 -0.648 0.000 1.068 199 W HN 0.123 nan 8.180 nan 0.000 0.615 200 H N 0.587 119.710 119.070 0.089 0.000 3.064 200 H HA 0.328 4.887 4.556 0.005 0.000 0.329 200 H C 0.628 176.032 175.328 0.127 0.000 1.020 200 H CA 2.097 58.203 56.048 0.097 0.000 1.402 200 H CB 0.280 30.036 29.762 -0.010 0.000 1.379 200 H HN 0.091 nan 8.280 nan 0.000 0.594 201 G N 3.285 112.126 108.800 0.070 0.000 2.320 201 G HA2 0.075 4.038 3.960 0.005 0.000 0.297 201 G HA3 0.075 4.038 3.960 0.005 0.000 0.297 201 G C -1.602 173.328 174.900 0.050 0.000 1.344 201 G CA -0.904 44.231 45.100 0.059 0.000 0.851 201 G HN 0.667 nan 8.290 nan 0.000 0.567 202 E N -0.237 119.895 120.200 -0.113 0.000 2.156 202 E HA 0.626 4.979 4.350 0.005 0.000 0.279 202 E C -1.261 175.249 176.600 -0.149 0.000 0.965 202 E CA -0.556 55.822 56.400 -0.038 0.000 0.789 202 E CB 1.006 30.668 29.700 -0.063 0.000 1.098 202 E HN 0.379 nan 8.360 nan 0.000 0.397 203 Y N 2.223 122.504 120.300 -0.031 0.000 2.570 203 Y HA 0.398 4.950 4.550 0.005 0.000 0.345 203 Y C -0.223 175.659 175.900 -0.031 0.000 1.014 203 Y CA -0.912 57.173 58.100 -0.025 0.000 1.063 203 Y CB 1.464 39.912 38.460 -0.020 0.000 1.272 203 Y HN 0.379 nan 8.280 nan 0.000 0.477 204 L N 3.082 124.378 121.223 0.120 0.000 2.272 204 L HA 0.569 4.912 4.340 0.005 0.000 0.289 204 L C -0.177 176.716 176.870 0.039 0.000 1.032 204 L CA -0.571 54.300 54.840 0.052 0.000 0.810 204 L CB 1.317 43.386 42.059 0.017 0.000 1.205 204 L HN 0.515 nan 8.230 nan 0.000 0.422 205 R N 4.751 125.261 120.500 0.017 0.000 2.393 205 R HA 0.625 4.968 4.340 0.005 0.000 0.310 205 R C -0.855 175.427 176.300 -0.029 0.000 0.968 205 R CA -0.633 55.465 56.100 -0.004 0.000 0.867 205 R CB 1.308 31.609 30.300 0.002 0.000 1.124 205 R HN 0.766 nan 8.270 nan 0.000 0.450 206 R N 2.116 122.587 120.500 -0.048 0.000 2.795 206 R HA 0.826 5.169 4.340 0.005 0.000 0.275 206 R C -1.018 175.272 176.300 -0.018 0.000 0.981 206 R CA -0.776 55.278 56.100 -0.077 0.000 0.917 206 R CB 2.201 32.361 30.300 -0.234 0.000 1.202 206 R HN 0.741 nan 8.270 nan 0.000 0.469 207 G N 1.282 110.088 108.800 0.012 0.000 2.325 207 G HA2 0.365 4.328 3.960 0.005 0.000 0.295 207 G HA3 0.365 4.328 3.960 0.005 0.000 0.295 207 G C -1.724 173.179 174.900 0.005 0.000 1.274 207 G CA -0.961 44.155 45.100 0.027 0.000 0.857 207 G HN 0.485 nan 8.290 nan 0.000 0.499 208 I N 1.082 121.616 120.570 -0.059 0.000 2.499 208 I HA 0.328 4.500 4.170 0.005 0.000 0.288 208 I C -1.407 174.550 176.117 -0.267 0.000 1.048 208 I CA -0.802 60.410 61.300 -0.147 0.000 1.062 208 I CB 2.355 40.249 38.000 -0.176 0.000 1.238 208 I HN 0.214 nan 8.210 nan 0.000 0.426 209 D N 5.126 125.387 120.400 -0.232 0.000 2.280 209 D HA 0.247 4.890 4.640 0.005 0.000 0.236 209 D C -0.371 175.769 176.300 -0.267 0.000 1.082 209 D CA -0.344 53.513 54.000 -0.239 0.000 0.834 209 D CB 1.134 41.865 40.800 -0.116 0.000 1.100 209 D HN 0.375 nan 8.370 nan 0.000 0.486 210 H N 1.056 120.090 119.070 -0.061 0.000 2.911 210 H HA 0.453 5.012 4.556 0.005 0.000 0.273 210 H C 0.059 175.353 175.328 -0.057 0.000 1.157 210 H CA -0.391 55.627 56.048 -0.050 0.000 1.402 210 H CB 0.532 30.264 29.762 -0.049 0.000 1.463 210 H HN 0.326 nan 8.280 nan 0.000 0.475 211 A N 3.042 125.889 122.820 0.044 0.000 2.312 211 A HA 0.578 4.901 4.320 0.005 0.000 0.328 211 A C 0.054 177.641 177.584 0.004 0.000 1.158 211 A CA -0.630 51.408 52.037 0.003 0.000 0.821 211 A CB 0.854 19.848 19.000 -0.010 0.000 1.170 211 A HN 0.565 nan 8.150 nan 0.000 0.490 212 T N 1.706 116.252 114.554 -0.012 0.000 2.864 212 T HA 0.477 4.830 4.350 0.005 0.000 0.299 212 T C -0.901 173.787 174.700 -0.020 0.000 1.011 212 T CA -0.238 61.854 62.100 -0.013 0.000 0.975 212 T CB 0.900 69.757 68.868 -0.017 0.000 0.962 212 T HN 0.425 nan 8.240 nan 0.000 0.448 213 V N 2.848 122.754 119.914 -0.014 0.000 2.334 213 V HA 0.598 4.721 4.120 0.005 0.000 0.281 213 V C 0.815 176.903 176.094 -0.011 0.000 1.016 213 V CA -0.594 61.698 62.300 -0.014 0.000 0.832 213 V CB 0.540 32.358 31.823 -0.008 0.000 0.999 213 V HN 1.191 nan 8.190 nan 0.000 0.439 214 A N 4.206 127.018 122.820 -0.014 0.000 2.783 214 A HA -0.005 4.317 4.320 0.005 0.000 0.292 214 A C 1.757 179.335 177.584 -0.010 0.000 1.495 214 A CA 1.426 53.456 52.037 -0.011 0.000 0.787 214 A CB -1.513 17.482 19.000 -0.007 0.000 1.017 214 A HN 2.547 nan 8.150 nan 0.000 0.516 215 G N -3.428 105.365 108.800 -0.012 0.000 2.194 215 G HA2 -0.030 3.933 3.960 0.005 0.000 0.236 215 G HA3 -0.030 3.933 3.960 0.005 0.000 0.236 215 G C 0.327 175.222 174.900 -0.009 0.000 0.987 215 G CA 0.665 45.758 45.100 -0.011 0.000 0.635 215 G HN 1.820 nan 8.290 nan 0.000 0.520 216 T N 1.993 116.542 114.554 -0.008 0.000 2.758 216 T HA 0.615 4.968 4.350 0.005 0.000 0.285 216 T C 0.105 174.803 174.700 -0.004 0.000 0.981 216 T CA 0.174 62.271 62.100 -0.005 0.000 0.965 216 T CB 1.584 70.450 68.868 -0.004 0.000 0.927 216 T HN 0.248 nan 8.240 nan 0.000 0.448 217 S N 3.939 119.637 115.700 -0.003 0.000 2.541 217 S HA 0.662 5.135 4.470 0.005 0.000 0.283 217 S C -0.070 174.535 174.600 0.008 0.000 1.196 217 S CA -0.927 57.274 58.200 0.001 0.000 1.062 217 S CB 0.723 63.921 63.200 -0.003 0.000 1.009 217 S HN 0.807 nan 8.310 nan 0.000 0.502 218 K N 0.887 121.298 120.400 0.018 0.000 2.607 218 K HA 0.478 4.801 4.320 0.005 0.000 0.287 218 K C -2.279 174.347 176.600 0.044 0.000 0.996 218 K CA -0.979 55.322 56.287 0.024 0.000 0.876 218 K CB 1.090 33.598 32.500 0.013 0.000 1.496 218 K HN 0.261 nan 8.250 nan 0.000 0.415 219 D N 1.601 122.031 120.400 0.049 0.000 2.193 219 D HA 0.428 5.071 4.640 0.005 0.000 0.244 219 D C -0.512 175.793 176.300 0.009 0.000 1.064 219 D CA -0.269 53.762 54.000 0.051 0.000 0.845 219 D CB 1.344 42.195 40.800 0.084 0.000 1.148 219 D HN 0.417 nan 8.370 nan 0.000 0.464 220 I N 3.243 123.801 120.570 -0.020 0.000 2.355 220 I HA 0.244 4.417 4.170 0.005 0.000 0.288 220 I C -0.208 175.894 176.117 -0.025 0.000 0.999 220 I CA -0.743 60.548 61.300 -0.016 0.000 1.163 220 I CB 1.326 39.318 38.000 -0.013 0.000 1.316 220 I HN 0.055 nan 8.210 nan 0.000 0.454 221 I N 6.568 127.136 120.570 -0.003 0.000 2.315 221 I HA 0.337 4.510 4.170 0.005 0.000 0.291 221 I C 0.270 176.409 176.117 0.038 0.000 1.006 221 I CA -0.402 60.907 61.300 0.015 0.000 1.265 221 I CB 0.987 38.996 38.000 0.015 0.000 1.387 221 I HN 0.543 nan 8.210 nan 0.000 0.475 222 R N 5.041 125.572 120.500 0.052 0.000 2.335 222 R HA 0.461 4.804 4.340 0.005 0.000 0.302 222 R C -0.947 175.401 176.300 0.081 0.000 1.147 222 R CA -0.476 55.654 56.100 0.050 0.000 1.111 222 R CB 0.799 31.112 30.300 0.022 0.000 1.122 222 R HN 0.605 nan 8.270 nan 0.000 0.557 223 H N 0.280 119.346 119.070 -0.006 0.000 3.128 223 H HA 0.189 4.748 4.556 0.004 0.000 0.336 223 H C -1.049 174.269 175.328 -0.017 0.000 1.026 223 H CA -0.557 55.486 56.048 -0.009 0.000 1.376 223 H CB 1.312 31.065 29.762 -0.015 0.000 1.882 223 H HN 0.255 nan 8.280 nan 0.000 0.479 224 E N 3.044 123.294 120.200 0.083 0.000 2.202 224 E HA 0.044 4.397 4.350 0.005 0.000 0.272 224 E C 0.528 177.177 176.600 0.080 0.000 0.951 224 E CA -0.608 55.837 56.400 0.074 0.000 0.813 224 E CB 2.096 31.823 29.700 0.045 0.000 1.151 224 E HN 0.759 nan 8.360 nan 0.000 0.398 225 Q N 1.314 121.080 119.800 -0.057 0.000 2.112 225 Q HA -0.124 4.219 4.340 0.005 0.000 0.206 225 Q C -0.317 175.429 176.000 -0.422 0.000 0.987 225 Q CA 1.413 57.039 55.803 -0.294 0.000 0.858 225 Q CB 0.111 28.506 28.738 -0.571 0.000 0.905 225 Q HN 0.282 nan 8.270 nan 0.000 0.420 226 F N -1.017 118.965 119.950 0.054 0.000 2.427 226 F HA 0.169 4.698 4.527 0.003 0.000 0.346 226 F C 1.023 176.829 175.800 0.009 0.000 1.120 226 F CA -0.792 57.227 58.000 0.032 0.000 1.033 226 F CB 1.286 40.299 39.000 0.022 0.000 1.126 226 F HN -0.291 nan 8.300 nan 0.000 0.462 227 V N 2.097 122.109 119.914 0.164 0.000 2.363 227 V HA -0.342 3.781 4.120 0.005 0.000 0.254 227 V C 1.881 178.015 176.094 0.066 0.000 1.074 227 V CA 2.176 64.515 62.300 0.065 0.000 1.069 227 V CB -0.560 31.293 31.823 0.049 0.000 0.659 227 V HN 0.740 nan 8.190 nan 0.000 0.455 228 E N 0.288 120.549 120.200 0.101 0.000 2.171 228 E HA -0.169 4.184 4.350 0.005 0.000 0.197 228 E C 1.784 178.421 176.600 0.062 0.000 0.997 228 E CA 1.249 57.687 56.400 0.063 0.000 0.810 228 E CB -0.302 29.423 29.700 0.041 0.000 0.738 228 E HN 0.599 nan 8.360 nan 0.000 0.467 229 N N 0.951 119.709 118.700 0.096 0.000 2.270 229 N HA -0.006 4.737 4.740 0.005 0.000 0.198 229 N C -0.465 175.071 175.510 0.044 0.000 1.117 229 N CA 0.144 53.240 53.050 0.076 0.000 0.845 229 N CB 0.289 38.845 38.487 0.115 0.000 0.980 229 N HN 0.142 nan 8.380 nan 0.000 0.486 230 D N 1.316 121.731 120.400 0.025 0.000 2.368 230 D HA -0.035 4.607 4.640 0.005 0.000 0.240 230 D C 0.546 176.849 176.300 0.006 0.000 1.169 230 D CA 0.165 54.163 54.000 -0.003 0.000 0.906 230 D CB 1.036 41.815 40.800 -0.035 0.000 1.187 230 D HN 0.103 nan 8.370 nan 0.000 0.435 231 E N 0.479 120.680 120.200 0.002 0.000 2.480 231 E HA 0.035 4.388 4.350 0.005 0.000 0.258 231 E C -0.790 175.816 176.600 0.010 0.000 0.984 231 E CA -0.225 56.178 56.400 0.006 0.000 0.930 231 E CB 0.570 30.271 29.700 0.002 0.000 0.936 231 E HN 0.048 nan 8.360 nan 0.000 0.466 232 V N 5.927 125.847 119.914 0.010 0.000 2.461 232 V HA 0.205 4.328 4.120 0.005 0.000 0.275 232 V C 0.247 176.348 176.094 0.012 0.000 1.047 232 V CA -0.283 62.027 62.300 0.015 0.000 0.955 232 V CB 0.814 32.642 31.823 0.008 0.000 0.988 232 V HN 0.509 nan 8.190 nan 0.000 0.471 233 V N 2.389 122.321 119.914 0.031 0.000 2.925 233 V HA 0.704 4.827 4.120 0.005 0.000 0.311 233 V C -0.750 175.371 176.094 0.045 0.000 1.104 233 V CA -0.999 61.309 62.300 0.015 0.000 0.954 233 V CB 2.547 34.364 31.823 -0.010 0.000 1.022 233 V HN 0.701 nan 8.190 nan 0.000 0.427 234 N N 3.466 122.165 118.700 -0.002 0.000 2.425 234 N HA 0.573 5.316 4.740 0.005 0.000 0.268 234 N C -0.847 174.626 175.510 -0.061 0.000 0.991 234 N CA -0.204 52.834 53.050 -0.021 0.000 0.931 234 N CB 2.164 40.617 38.487 -0.057 0.000 1.130 234 N HN 0.771 nan 8.380 nan 0.000 0.493 235 I N 1.806 122.343 120.570 -0.054 0.000 2.306 235 I HA 0.105 4.278 4.170 0.005 0.000 0.288 235 I C 0.735 176.696 176.117 -0.260 0.000 1.036 235 I CA -0.385 60.852 61.300 -0.106 0.000 1.221 235 I CB 0.570 38.515 38.000 -0.091 0.000 1.385 235 I HN 0.423 nan 8.210 nan 0.000 0.472 236 S N 3.556 119.130 115.700 -0.210 0.000 2.713 236 S HA 0.514 4.987 4.470 0.005 0.000 0.283 236 S C 0.017 174.634 174.600 0.028 0.000 1.161 236 S CA -0.684 57.388 58.200 -0.215 0.000 0.999 236 S CB 1.628 64.781 63.200 -0.078 0.000 1.039 236 S HN 0.475 nan 8.310 nan 0.000 0.548 237 T N 1.338 116.010 114.554 0.197 0.000 2.806 237 T HA 0.381 4.734 4.350 0.005 0.000 0.290 237 T C 0.705 175.412 174.700 0.011 0.000 0.966 237 T CA -0.573 61.593 62.100 0.110 0.000 1.060 237 T CB 1.423 70.279 68.868 -0.019 0.000 0.927 237 T HN 0.830 nan 8.240 nan 0.000 0.485 238 K N 2.056 122.481 120.400 0.043 0.000 2.350 238 K HA 0.228 4.551 4.320 0.005 0.000 0.196 238 K C 0.669 177.305 176.600 0.060 0.000 1.084 238 K CA 0.249 56.554 56.287 0.030 0.000 0.967 238 K CB 0.576 33.101 32.500 0.042 0.000 0.950 238 K HN 0.668 nan 8.250 nan 0.000 0.512 242 D N 1.070 121.608 120.400 0.230 0.000 2.198 242 D HA 0.399 5.042 4.640 0.005 0.000 0.247 242 D C -0.861 175.560 176.300 0.202 0.000 1.010 242 D CA -0.264 53.840 54.000 0.174 0.000 0.880 242 D CB 1.394 42.246 40.800 0.086 0.000 1.209 242 D HN -0.011 nan 8.370 nan 0.000 0.451 243 N N -0.272 118.530 118.700 0.170 0.000 2.405 243 N HA 0.656 5.398 4.740 0.005 0.000 0.285 243 N C -1.232 174.308 175.510 0.049 0.000 1.262 243 N CA -0.681 52.450 53.050 0.136 0.000 0.773 243 N CB 1.924 40.533 38.487 0.203 0.000 1.490 243 N HN 0.154 nan 8.380 nan 0.000 0.486 244 L N 1.096 122.327 121.223 0.013 0.000 2.381 244 L HA 0.661 5.004 4.340 0.005 0.000 0.268 244 L C -1.510 175.326 176.870 -0.057 0.000 0.997 244 L CA -0.969 53.858 54.840 -0.022 0.000 0.818 244 L CB 1.842 43.891 42.059 -0.017 0.000 1.310 244 L HN 0.337 nan 8.230 nan 0.000 0.416 245 L N 1.939 123.116 121.223 -0.078 0.000 2.491 245 L HA 0.486 4.829 4.340 0.005 0.000 0.267 245 L C -0.603 176.193 176.870 -0.123 0.000 0.971 245 L CA 0.218 54.993 54.840 -0.107 0.000 0.857 245 L CB 2.012 43.989 42.059 -0.138 0.000 1.226 245 L HN 0.456 nan 8.230 nan 0.000 0.408 246 T N 6.099 120.577 114.554 -0.127 0.000 2.806 246 T HA 0.707 5.060 4.350 0.005 0.000 0.290 246 T C -0.109 174.447 174.700 -0.241 0.000 0.966 246 T CA -0.054 61.942 62.100 -0.172 0.000 1.060 246 T CB 0.526 69.323 68.868 -0.117 0.000 0.927 246 T HN 0.488 nan 8.240 nan 0.000 0.485 247 L N 2.658 123.610 121.223 -0.452 0.000 2.250 247 L HA 0.744 5.086 4.340 0.005 0.000 0.252 247 L C -0.435 176.098 176.870 -0.561 0.000 1.054 247 L CA -1.391 53.148 54.840 -0.502 0.000 0.856 247 L CB 1.922 43.633 42.059 -0.580 0.000 1.443 247 L HN 0.546 nan 8.230 nan 0.000 0.427 248 K N -0.935 119.293 120.400 -0.286 0.000 2.508 248 K HA 0.811 5.134 4.320 0.005 0.000 0.260 248 K C -1.283 175.406 176.600 0.148 0.000 0.949 248 K CA -0.690 55.572 56.287 -0.042 0.000 0.834 248 K CB 2.456 34.945 32.500 -0.019 0.000 1.365 248 K HN 0.445 nan 8.250 nan 0.000 0.437 249 T N 0.177 114.875 114.554 0.241 0.000 2.868 249 T HA 0.332 4.685 4.350 0.005 0.000 0.306 249 T C -1.548 173.214 174.700 0.103 0.000 1.224 249 T CA -0.902 61.302 62.100 0.172 0.000 1.012 249 T CB 1.345 70.332 68.868 0.198 0.000 1.221 249 T HN 0.503 nan 8.240 nan 0.000 0.499 250 K N 2.905 123.342 120.400 0.061 0.000 2.174 250 K HA 0.364 4.687 4.320 0.005 0.000 0.275 250 K C -0.024 176.593 176.600 0.028 0.000 1.015 250 K CA -0.630 55.681 56.287 0.040 0.000 0.933 250 K CB 1.108 33.625 32.500 0.028 0.000 1.025 250 K HN 0.772 nan 8.250 nan 0.000 0.463 251 D N 0.115 120.529 120.400 0.023 0.000 2.511 251 D HA -0.034 4.609 4.640 0.005 0.000 0.276 251 D C 0.835 177.141 176.300 0.009 0.000 1.220 251 D CA -0.369 53.638 54.000 0.013 0.000 1.077 251 D CB 0.314 41.121 40.800 0.012 0.000 1.126 251 D HN 0.568 nan 8.370 nan 0.000 0.583 252 E N -0.775 119.428 120.200 0.005 0.000 2.333 252 E HA -0.131 4.221 4.350 0.005 0.000 0.198 252 E C 1.089 177.692 176.600 0.005 0.000 1.007 252 E CA 0.950 57.352 56.400 0.003 0.000 0.845 252 E CB -0.264 29.436 29.700 0.001 0.000 0.766 252 E HN 0.229 nan 8.360 nan 0.000 0.507 253 S N -0.409 115.296 115.700 0.007 0.000 2.548 253 S HA 0.256 4.729 4.470 0.005 0.000 0.215 253 S C 1.419 176.025 174.600 0.009 0.000 0.976 253 S CA 0.270 58.475 58.200 0.008 0.000 0.908 253 S CB 0.767 63.972 63.200 0.008 0.000 0.781 253 S HN 0.659 nan 8.310 nan 0.000 0.519 254 G N 1.958 110.765 108.800 0.011 0.000 2.213 254 G HA2 -0.272 3.690 3.960 0.005 0.000 0.236 254 G HA3 -0.272 3.690 3.960 0.005 0.000 0.236 254 G C 0.136 175.046 174.900 0.016 0.000 0.991 254 G CA 0.107 45.215 45.100 0.013 0.000 0.629 254 G HN 0.480 nan 8.290 nan 0.000 0.517 255 K N 1.284 121.694 120.400 0.017 0.000 2.382 255 K HA 0.250 4.572 4.320 0.005 0.000 0.275 255 K C -0.735 175.882 176.600 0.028 0.000 1.009 255 K CA -0.271 56.027 56.287 0.020 0.000 0.970 255 K CB 0.203 32.714 32.500 0.018 0.000 0.934 255 K HN 0.110 nan 8.250 nan 0.000 0.479 256 D N 4.120 124.537 120.400 0.029 0.000 2.312 256 D HA 0.157 4.800 4.640 0.005 0.000 0.252 256 D C -0.093 176.238 176.300 0.052 0.000 1.150 256 D CA -0.008 54.015 54.000 0.040 0.000 0.870 256 D CB 0.728 41.546 40.800 0.029 0.000 1.153 256 D HN 0.312 nan 8.370 nan 0.000 0.457 257 I N 2.047 122.667 120.570 0.082 0.000 2.362 257 I HA 0.123 4.296 4.170 0.005 0.000 0.289 257 I C 0.625 176.847 176.117 0.176 0.000 0.994 257 I CA -0.421 60.944 61.300 0.109 0.000 1.158 257 I CB 1.258 39.320 38.000 0.105 0.000 1.315 257 I HN 0.027 nan 8.210 nan 0.000 0.451 258 S N 6.626 122.401 115.700 0.125 0.000 2.586 258 S HA 0.712 5.185 4.470 0.005 0.000 0.274 258 S C -0.790 173.922 174.600 0.188 0.000 1.281 258 S CA -0.256 57.990 58.200 0.077 0.000 1.035 258 S CB 1.081 64.289 63.200 0.013 0.000 0.962 258 S HN 0.524 nan 8.310 nan 0.000 0.512 259 Y N -1.633 118.675 120.300 0.014 0.000 2.641 259 Y HA 0.642 5.195 4.550 0.005 0.000 0.333 259 Y C -1.018 174.891 175.900 0.014 0.000 1.174 259 Y CA -1.087 57.023 58.100 0.016 0.000 1.057 259 Y CB 0.575 39.050 38.460 0.024 0.000 1.322 259 Y HN 0.387 nan 8.280 nan 0.000 0.457 260 T N 2.462 117.081 114.554 0.107 0.000 2.824 260 T HA 0.630 4.983 4.350 0.005 0.000 0.282 260 T C -1.074 173.678 174.700 0.085 0.000 0.993 260 T CA -0.692 61.419 62.100 0.018 0.000 0.967 260 T CB 1.748 70.618 68.868 0.002 0.000 0.960 260 T HN 0.626 nan 8.240 nan 0.000 0.441 261 V N 3.170 123.100 119.914 0.027 0.000 2.630 261 V HA 0.586 4.709 4.120 0.005 0.000 0.305 261 V C 0.149 176.219 176.094 -0.039 0.000 1.046 261 V CA -0.907 61.394 62.300 0.002 0.000 0.934 261 V CB 1.816 33.587 31.823 -0.087 0.000 1.003 261 V HN 0.713 nan 8.190 nan 0.000 0.451 262 R N 4.270 124.758 120.500 -0.021 0.000 2.343 262 R HA 0.635 4.978 4.340 0.005 0.000 0.320 262 R C -1.515 174.762 176.300 -0.038 0.000 0.956 262 R CA -0.586 55.510 56.100 -0.007 0.000 0.836 262 R CB 0.976 31.299 30.300 0.038 0.000 1.151 262 R HN 0.683 nan 8.270 nan 0.000 0.450 263 L N 2.568 123.740 121.223 -0.085 0.000 2.307 263 L HA 0.440 4.783 4.340 0.005 0.000 0.282 263 L C -0.017 176.748 176.870 -0.174 0.000 1.051 263 L CA -0.680 54.028 54.840 -0.219 0.000 0.804 263 L CB 1.891 43.775 42.059 -0.292 0.000 1.197 263 L HN 0.569 nan 8.230 nan 0.000 0.431 264 S N 2.567 118.104 115.700 -0.272 0.000 2.659 264 S HA 0.631 5.104 4.470 0.005 0.000 0.312 264 S C -0.903 173.472 174.600 -0.376 0.000 1.114 264 S CA -0.478 57.618 58.200 -0.174 0.000 1.063 264 S CB 0.405 63.589 63.200 -0.028 0.000 0.996 264 S HN 0.315 nan 8.310 nan 0.000 0.478 265 F N 2.891 122.655 119.950 -0.310 0.000 2.425 265 F HA 0.742 5.272 4.527 0.005 0.000 0.331 265 F C 0.788 176.450 175.800 -0.230 0.000 1.085 265 F CA -0.374 57.348 58.000 -0.464 0.000 1.028 265 F CB 1.701 39.962 39.000 -1.232 0.000 1.177 265 F HN 0.700 nan 8.300 nan 0.000 0.487 266 A N 1.484 124.327 122.820 0.039 0.000 2.288 266 A HA 0.652 4.975 4.320 0.005 0.000 0.328 266 A C 0.991 178.656 177.584 0.134 0.000 1.123 266 A CA 0.150 52.230 52.037 0.071 0.000 0.861 266 A CB 0.259 19.281 19.000 0.037 0.000 1.272 266 A HN 0.872 nan 8.150 nan 0.000 0.490 267 E N 0.427 120.700 120.200 0.120 0.000 2.070 267 E HA -0.286 4.067 4.350 0.005 0.000 0.197 267 E C 1.138 177.827 176.600 0.149 0.000 1.004 267 E CA 2.122 58.603 56.400 0.134 0.000 0.805 267 E CB -1.016 28.739 29.700 0.091 0.000 0.744 267 E HN 0.861 nan 8.360 nan 0.000 0.451 268 D N -1.786 118.688 120.400 0.124 0.000 2.392 268 D HA 0.202 4.845 4.640 0.005 0.000 0.228 268 D C 1.522 177.929 176.300 0.179 0.000 1.003 268 D CA 1.348 55.425 54.000 0.128 0.000 0.917 268 D CB -0.148 40.707 40.800 0.091 0.000 0.890 268 D HN 0.989 nan 8.370 nan 0.000 0.532 269 G N -0.331 108.608 108.800 0.232 0.000 2.213 269 G HA2 -0.277 3.685 3.960 0.005 0.000 0.236 269 G HA3 -0.277 3.685 3.960 0.005 0.000 0.236 269 G C 0.455 175.531 174.900 0.293 0.000 0.991 269 G CA 0.348 45.645 45.100 0.328 0.000 0.629 269 G HN 0.819 nan 8.290 nan 0.000 0.517 270 S N -0.187 115.604 115.700 0.151 0.000 2.614 270 S HA 0.666 5.139 4.470 0.005 0.000 0.265 270 S C 0.593 175.111 174.600 -0.136 0.000 1.303 270 S CA 0.126 58.349 58.200 0.039 0.000 1.000 270 S CB 1.706 64.912 63.200 0.010 0.000 0.935 270 S HN 1.855 nan 8.310 nan 0.000 0.551 271 C N -0.223 118.889 119.300 -0.313 0.000 2.994 271 C HA 0.934 5.397 4.460 0.005 0.000 0.304 271 C C 0.065 174.842 174.990 -0.356 0.000 1.273 271 C CA -0.470 58.199 59.018 -0.581 0.000 1.537 271 C CB 0.845 27.806 27.740 -1.299 0.000 2.001 271 C HN 1.071 nan 8.230 nan 0.000 0.471 272 T N -0.504 113.862 114.554 -0.313 0.000 2.945 272 T HA 0.761 5.114 4.350 0.005 0.000 0.286 272 T C -0.620 173.836 174.700 -0.408 0.000 1.025 272 T CA -0.548 61.384 62.100 -0.280 0.000 1.039 272 T CB 1.342 70.142 68.868 -0.113 0.000 1.068 272 T HN 0.980 nan 8.240 nan 0.000 0.497 273 V N 2.852 122.434 119.914 -0.554 0.000 2.555 273 V HA 0.557 4.680 4.120 0.005 0.000 0.302 273 V C -0.415 175.296 176.094 -0.638 0.000 1.038 273 V CA -0.733 61.283 62.300 -0.473 0.000 0.887 273 V CB 1.275 32.881 31.823 -0.362 0.000 0.991 273 V HN 0.963 nan 8.190 nan 0.000 0.434 274 H N 0.964 119.976 119.070 -0.098 0.000 2.943 274 H HA 0.470 5.029 4.556 0.005 0.000 0.323 274 H C -0.402 174.912 175.328 -0.024 0.000 1.296 274 H CA -0.657 55.362 56.048 -0.048 0.000 1.155 274 H CB 2.124 31.855 29.762 -0.051 0.000 1.882 274 H HN 0.587 nan 8.280 nan 0.000 0.553 275 S N -0.583 115.199 115.700 0.137 0.000 2.584 275 S HA 0.382 4.854 4.470 0.005 0.000 0.273 275 S C 0.774 175.418 174.600 0.072 0.000 1.311 275 S CA 0.141 58.395 58.200 0.090 0.000 1.034 275 S CB 0.345 63.589 63.200 0.072 0.000 0.939 275 S HN 0.795 nan 8.310 nan 0.000 0.513 276 G N 1.490 110.328 108.800 0.064 0.000 4.110 276 G HA2 0.422 4.385 3.960 0.005 0.000 0.292 276 G HA3 0.422 4.385 3.960 0.005 0.000 0.292 276 G C -0.374 174.553 174.900 0.045 0.000 1.020 276 G CA -0.087 45.039 45.100 0.043 0.000 0.808 276 G HN 0.783 nan 8.290 nan 0.000 0.474 277 S N -0.707 115.028 115.700 0.058 0.000 2.562 277 S HA 0.259 4.732 4.470 0.005 0.000 0.274 277 S C 0.643 175.274 174.600 0.053 0.000 1.160 277 S CA -0.461 57.776 58.200 0.061 0.000 0.933 277 S CB 1.516 64.775 63.200 0.098 0.000 1.100 277 S HN 0.182 nan 8.310 nan 0.000 0.468 278 Q N 2.008 121.832 119.800 0.040 0.000 2.291 278 Q HA -0.106 4.237 4.340 0.005 0.000 0.206 278 Q C 1.267 177.285 176.000 0.030 0.000 0.976 278 Q CA 1.322 57.143 55.803 0.031 0.000 0.875 278 Q CB -0.197 28.556 28.738 0.024 0.000 0.927 278 Q HN 0.784 nan 8.270 nan 0.000 0.450 279 N N -0.154 118.570 118.700 0.039 0.000 2.383 279 N HA -0.012 4.731 4.740 0.005 0.000 0.192 279 N C -0.181 175.342 175.510 0.022 0.000 1.141 279 N CA 0.152 53.222 53.050 0.032 0.000 0.851 279 N CB 0.653 39.167 38.487 0.045 0.000 0.976 279 N HN -0.018 nan 8.380 nan 0.000 0.465 280 V N 0.351 120.282 119.914 0.028 0.000 2.808 280 V HA 0.443 4.566 4.120 0.005 0.000 0.308 280 V C -1.249 174.854 176.094 0.015 0.000 1.099 280 V CA -0.810 61.492 62.300 0.004 0.000 0.920 280 V CB 2.314 34.147 31.823 0.015 0.000 1.014 280 V HN -0.095 nan 8.190 nan 0.000 0.425 281 V N 6.584 126.496 119.914 -0.003 0.000 2.472 281 V HA 0.746 4.869 4.120 0.005 0.000 0.290 281 V C -0.398 175.703 176.094 0.011 0.000 1.037 281 V CA -0.353 61.953 62.300 0.010 0.000 0.908 281 V CB 1.705 33.529 31.823 0.001 0.000 0.985 281 V HN 0.685 nan 8.190 nan 0.000 0.454 282 V N 3.257 123.189 119.914 0.031 0.000 2.932 282 V HA 0.818 4.941 4.120 0.005 0.000 0.307 282 V C -0.351 175.749 176.094 0.011 0.000 1.147 282 V CA -0.337 61.988 62.300 0.041 0.000 0.951 282 V CB 2.429 34.293 31.823 0.069 0.000 1.031 282 V HN 1.051 nan 8.190 nan 0.000 0.426 283 S N 1.653 117.355 115.700 0.004 0.000 2.638 283 S HA 1.046 5.519 4.470 0.005 0.000 0.274 283 S C -0.389 174.194 174.600 -0.029 0.000 1.157 283 S CA 0.009 58.173 58.200 -0.060 0.000 0.826 283 S CB 2.249 65.425 63.200 -0.039 0.000 1.139 283 S HN 2.370 nan 8.310 nan 0.000 0.474 284 G N 0.215 108.958 108.800 -0.093 0.000 2.369 284 G HA2 0.493 4.456 3.960 0.005 0.000 0.293 284 G HA3 0.493 4.456 3.960 0.005 0.000 0.293 284 G C -0.771 174.058 174.900 -0.119 0.000 1.301 284 G CA 0.009 45.086 45.100 -0.039 0.000 0.913 284 G HN 2.105 nan 8.290 nan 0.000 0.540 285 S N -1.593 114.066 115.700 -0.069 0.000 2.651 285 S HA 1.028 5.501 4.470 0.005 0.000 0.279 285 S C 0.064 174.618 174.600 -0.076 0.000 1.148 285 S CA 0.500 58.639 58.200 -0.101 0.000 0.837 285 S CB 1.824 64.986 63.200 -0.064 0.000 1.138 285 S HN 2.682 nan 8.310 nan 0.000 0.478 286 G N -0.117 108.624 108.800 -0.099 0.000 2.489 286 G HA2 0.714 4.677 3.960 0.005 0.000 0.305 286 G HA3 0.714 4.677 3.960 0.005 0.000 0.305 286 G C -2.221 172.672 174.900 -0.012 0.000 1.311 286 G CA -0.735 44.337 45.100 -0.047 0.000 0.813 286 G HN 1.143 nan 8.290 nan 0.000 0.480 287 K N -1.486 118.974 120.400 0.099 0.000 2.587 287 K HA 0.617 4.939 4.320 0.005 0.000 0.276 287 K C -2.072 174.745 176.600 0.362 0.000 0.956 287 K CA -0.975 55.436 56.287 0.207 0.000 0.857 287 K CB 2.205 34.812 32.500 0.178 0.000 1.431 287 K HN 0.569 nan 8.250 nan 0.000 0.420 288 F N 2.148 122.282 119.950 0.307 0.000 2.420 288 F HA 0.535 5.065 4.527 0.005 0.000 0.342 288 F C -1.191 174.777 175.800 0.280 0.000 1.113 288 F CA -0.479 57.706 58.000 0.307 0.000 1.059 288 F CB 1.511 40.709 39.000 0.330 0.000 1.128 288 F HN 0.259 nan 8.300 nan 0.000 0.475 289 V N 5.353 125.048 119.914 -0.365 0.000 2.443 289 V HA 0.280 4.402 4.120 0.005 0.000 0.293 289 V C -0.604 175.193 176.094 -0.495 0.000 1.021 289 V CA -0.950 61.231 62.300 -0.199 0.000 0.848 289 V CB 1.461 33.341 31.823 0.095 0.000 0.998 289 V HN 0.862 nan 8.190 nan 0.000 0.424 290 S N 5.077 120.605 115.700 -0.286 0.000 2.510 290 S HA 0.403 4.876 4.470 0.005 0.000 0.279 290 S C 0.315 174.877 174.600 -0.064 0.000 1.284 290 S CA -0.598 57.509 58.200 -0.155 0.000 1.059 290 S CB 0.492 63.769 63.200 0.129 0.000 0.901 290 S HN 0.717 nan 8.310 nan 0.000 0.491 291 K N 1.183 121.546 120.400 -0.061 0.000 3.192 291 K HA -0.138 4.185 4.320 0.005 0.000 0.278 291 K C 0.943 177.549 176.600 0.011 0.000 1.164 291 K CA 0.897 57.177 56.287 -0.011 0.000 0.816 291 K CB -2.347 30.159 32.500 0.010 0.000 1.256 291 K HN 0.945 nan 8.250 nan 0.000 0.497 292 G N 0.324 109.137 108.800 0.021 0.000 2.464 292 G HA2 -0.131 3.832 3.960 0.005 0.000 0.217 292 G HA3 -0.131 3.832 3.960 0.005 0.000 0.217 292 G C 0.327 175.317 174.900 0.151 0.000 1.138 292 G CA 0.152 45.325 45.100 0.122 0.000 0.793 292 G HN 0.210 nan 8.290 nan 0.000 0.539 293 E N 1.437 121.700 120.200 0.105 0.000 2.081 293 E HA 0.265 4.618 4.350 0.005 0.000 0.276 293 E C -0.348 176.284 176.600 0.054 0.000 0.950 293 E CA -0.323 56.133 56.400 0.093 0.000 0.776 293 E CB 1.374 31.111 29.700 0.062 0.000 1.094 293 E HN 0.065 nan 8.360 nan 0.000 0.402 294 K N 0.545 120.977 120.400 0.053 0.000 2.174 294 K HA 0.076 4.399 4.320 0.005 0.000 0.275 294 K C 0.526 177.149 176.600 0.038 0.000 1.015 294 K CA -0.457 55.853 56.287 0.038 0.000 0.933 294 K CB 0.663 33.183 32.500 0.034 0.000 1.025 294 K HN 0.455 nan 8.250 nan 0.000 0.463 295 N N 0.438 119.157 118.700 0.031 0.000 2.714 295 N HA -0.213 4.530 4.740 0.005 0.000 0.252 295 N C 0.466 176.000 175.510 0.040 0.000 1.014 295 N CA 0.973 54.042 53.050 0.033 0.000 0.735 295 N CB -0.777 37.730 38.487 0.034 0.000 0.924 295 N HN 0.668 nan 8.380 nan 0.000 0.540 296 S N -0.871 114.850 115.700 0.035 0.000 2.354 296 S HA 0.541 5.014 4.470 0.005 0.000 0.209 296 S C 0.549 175.168 174.600 0.032 0.000 1.248 296 S CA 0.073 58.296 58.200 0.037 0.000 1.211 296 S CB 0.071 63.288 63.200 0.028 0.000 0.896 296 S HN 0.651 nan 8.310 nan 0.000 0.447 297 L N 2.081 123.316 121.223 0.020 0.000 2.601 297 L HA 0.313 4.656 4.340 0.005 0.000 0.277 297 L C 1.296 178.168 176.870 0.005 0.000 1.219 297 L CA 1.571 56.419 54.840 0.012 0.000 0.915 297 L CB -0.368 41.689 42.059 -0.003 0.000 1.160 297 L HN 0.852 nan 8.230 nan 0.000 0.494 298 G N 3.197 111.997 108.800 0.001 0.000 2.258 298 G HA2 -0.141 3.822 3.960 0.005 0.000 0.274 298 G HA3 -0.141 3.822 3.960 0.005 0.000 0.274 298 G C 1.130 176.030 174.900 -0.000 0.000 1.021 298 G CA 0.824 45.920 45.100 -0.007 0.000 0.798 298 G HN 2.031 nan 8.290 nan 0.000 0.507 299 G N -2.278 106.528 108.800 0.010 0.000 2.220 299 G HA2 0.176 4.139 3.960 0.005 0.000 0.269 299 G HA3 0.176 4.139 3.960 0.005 0.000 0.269 299 G C 0.763 175.670 174.900 0.013 0.000 0.977 299 G CA 2.003 47.111 45.100 0.014 0.000 0.634 299 G HN 2.169 nan 8.290 nan 0.000 0.539 300 K N 0.561 120.965 120.400 0.008 0.000 2.144 300 K HA 0.588 4.911 4.320 0.005 0.000 0.270 300 K C 0.165 176.771 176.600 0.009 0.000 1.005 300 K CA 0.011 56.302 56.287 0.007 0.000 0.932 300 K CB 0.307 32.807 32.500 0.001 0.000 1.021 300 K HN 0.225 nan 8.250 nan 0.000 0.462 301 D N 1.666 122.072 120.400 0.011 0.000 2.455 301 D HA 0.180 4.823 4.640 0.005 0.000 0.241 301 D C 0.016 176.318 176.300 0.005 0.000 1.138 301 D CA 0.506 54.513 54.000 0.013 0.000 0.877 301 D CB 0.473 41.282 40.800 0.014 0.000 1.187 301 D HN 0.421 nan 8.370 nan 0.000 0.451 302 R N 2.023 122.525 120.500 0.002 0.000 2.750 302 R HA 0.359 4.702 4.340 0.005 0.000 0.281 302 R C -0.527 175.752 176.300 -0.035 0.000 0.972 302 R CA -1.033 55.058 56.100 -0.015 0.000 0.912 302 R CB 1.283 31.572 30.300 -0.019 0.000 1.187 302 R HN 0.307 nan 8.270 nan 0.000 0.464 303 N N 0.679 119.350 118.700 -0.048 0.000 2.492 303 N HA 0.331 5.074 4.740 0.005 0.000 0.262 303 N C -0.803 174.640 175.510 -0.112 0.000 1.202 303 N CA 0.318 53.296 53.050 -0.120 0.000 0.926 303 N CB 1.315 39.810 38.487 0.014 0.000 1.078 303 N HN 0.645 nan 8.380 nan 0.000 0.454 304 A N 1.849 124.510 122.820 -0.265 0.000 2.572 304 A HA 0.700 5.023 4.320 0.005 0.000 0.295 304 A C -0.912 176.476 177.584 -0.327 0.000 1.072 304 A CA -0.631 51.258 52.037 -0.246 0.000 0.691 304 A CB 1.082 19.826 19.000 -0.426 0.000 1.291 304 A HN 0.557 nan 8.150 nan 0.000 0.404 305 I N 1.219 121.645 120.570 -0.241 0.000 2.404 305 I HA 0.412 4.585 4.170 0.005 0.000 0.293 305 I C -1.431 174.472 176.117 -0.358 0.000 0.992 305 I CA -0.462 60.761 61.300 -0.127 0.000 1.149 305 I CB 1.555 39.557 38.000 0.004 0.000 1.315 305 I HN 0.628 nan 8.210 nan 0.000 0.446 306 Y N 6.419 126.746 120.300 0.045 0.000 2.328 306 Y HA 0.623 5.176 4.550 0.004 0.000 0.337 306 Y C -0.375 175.538 175.900 0.021 0.000 0.966 306 Y CA -0.685 57.433 58.100 0.031 0.000 1.136 306 Y CB 1.311 39.787 38.460 0.026 0.000 1.170 306 Y HN 0.258 nan 8.280 nan 0.000 0.470 307 L N 3.503 124.824 121.223 0.164 0.000 2.365 307 L HA 0.519 4.862 4.340 0.005 0.000 0.273 307 L C -1.033 175.985 176.870 0.246 0.000 1.000 307 L CA -0.816 54.113 54.840 0.148 0.000 0.819 307 L CB 2.050 44.150 42.059 0.069 0.000 1.284 307 L HN 0.522 nan 8.230 nan 0.000 0.418 308 D N 2.793 123.323 120.400 0.218 0.000 2.440 308 D HA 0.405 5.048 4.640 0.005 0.000 0.252 308 D C -1.479 174.941 176.300 0.199 0.000 1.180 308 D CA -0.098 53.999 54.000 0.162 0.000 0.894 308 D CB 0.755 41.603 40.800 0.081 0.000 1.111 308 D HN 0.332 nan 8.370 nan 0.000 0.544 309 Y N -0.553 119.732 120.300 -0.026 0.000 2.625 309 Y HA 0.740 5.293 4.550 0.005 0.000 0.338 309 Y C -1.231 174.652 175.900 -0.029 0.000 1.123 309 Y CA -1.105 56.970 58.100 -0.041 0.000 1.046 309 Y CB 1.067 39.493 38.460 -0.058 0.000 1.299 309 Y HN -0.025 nan 8.280 nan 0.000 0.464 310 T N 2.118 116.682 114.554 0.017 0.000 2.841 310 T HA 0.671 5.023 4.350 0.005 0.000 0.283 310 T C -1.386 173.312 174.700 -0.004 0.000 1.000 310 T CA -0.662 61.403 62.100 -0.059 0.000 0.977 310 T CB 1.578 70.428 68.868 -0.030 0.000 0.979 310 T HN 0.607 nan 8.240 nan 0.000 0.446 311 V N 3.735 123.605 119.914 -0.073 0.000 2.531 311 V HA 0.533 4.656 4.120 0.005 0.000 0.301 311 V C -0.557 175.461 176.094 -0.127 0.000 1.034 311 V CA -0.950 61.301 62.300 -0.082 0.000 0.865 311 V CB 1.904 33.629 31.823 -0.163 0.000 0.995 311 V HN 0.794 nan 8.190 nan 0.000 0.424 312 N N 4.741 123.381 118.700 -0.100 0.000 2.479 312 N HA 0.424 5.167 4.740 0.005 0.000 0.261 312 N C -0.923 174.523 175.510 -0.105 0.000 0.979 312 N CA -0.395 52.599 53.050 -0.093 0.000 0.930 312 N CB 1.288 39.743 38.487 -0.053 0.000 1.172 312 N HN 0.629 nan 8.380 nan 0.000 0.499 313 L N 3.476 124.620 121.223 -0.132 0.000 2.358 313 L HA 0.183 4.526 4.340 0.005 0.000 0.274 313 L C 1.840 178.674 176.870 -0.061 0.000 1.136 313 L CA -0.297 54.475 54.840 -0.113 0.000 0.970 313 L CB 0.158 42.129 42.059 -0.147 0.000 1.314 313 L HN 0.644 nan 8.230 nan 0.000 0.427 314 T N -3.107 111.422 114.554 -0.041 0.000 2.803 314 T HA -0.180 4.173 4.350 0.005 0.000 0.269 314 T C 1.193 175.883 174.700 -0.018 0.000 1.052 314 T CA 1.213 63.297 62.100 -0.026 0.000 1.136 314 T CB -0.042 68.816 68.868 -0.017 0.000 0.864 314 T HN 0.398 nan 8.240 nan 0.000 0.467 315 D N 1.436 121.828 120.400 -0.013 0.000 2.277 315 D HA 0.021 4.664 4.640 0.005 0.000 0.208 315 D C 1.729 178.025 176.300 -0.007 0.000 0.962 315 D CA 0.621 54.618 54.000 -0.006 0.000 0.865 315 D CB -0.218 40.583 40.800 0.002 0.000 0.939 315 D HN 0.520 nan 8.370 nan 0.000 0.510 316 N N 0.649 119.341 118.700 -0.014 0.000 2.205 316 N HA -0.054 4.689 4.740 0.005 0.000 0.201 316 N C -0.125 175.374 175.510 -0.019 0.000 1.128 316 N CA -0.027 53.016 53.050 -0.012 0.000 0.867 316 N CB 0.465 38.946 38.487 -0.011 0.000 0.996 316 N HN -0.049 nan 8.380 nan 0.000 0.503 317 N N 1.267 119.953 118.700 -0.024 0.000 2.714 317 N HA -0.180 4.563 4.740 0.005 0.000 0.253 317 N C -1.399 174.091 175.510 -0.033 0.000 1.024 317 N CA 0.496 53.530 53.050 -0.026 0.000 0.726 317 N CB -1.497 36.979 38.487 -0.018 0.000 0.908 317 N HN 0.329 nan 8.380 nan 0.000 0.542 318 I N 0.911 121.451 120.570 -0.050 0.000 2.466 318 I HA 0.299 4.472 4.170 0.005 0.000 0.289 318 I C -0.310 175.757 176.117 -0.083 0.000 1.026 318 I CA -0.764 60.499 61.300 -0.062 0.000 1.078 318 I CB 1.868 39.824 38.000 -0.072 0.000 1.249 318 I HN 0.018 nan 8.210 nan 0.000 0.429 319 Q N 6.430 126.188 119.800 -0.071 0.000 2.340 319 Q HA 0.733 5.076 4.340 0.005 0.000 0.268 319 Q C -1.330 174.622 176.000 -0.081 0.000 1.031 319 Q CA -0.331 55.425 55.803 -0.079 0.000 0.804 319 Q CB 2.815 31.520 28.738 -0.054 0.000 1.286 319 Q HN 0.505 nan 8.270 nan 0.000 0.448 320 L N 1.069 122.225 121.223 -0.111 0.000 2.362 320 L HA 0.891 5.234 4.340 0.005 0.000 0.275 320 L C -0.659 176.127 176.870 -0.140 0.000 0.998 320 L CA -1.301 53.468 54.840 -0.119 0.000 0.820 320 L CB 1.979 43.944 42.059 -0.158 0.000 1.270 320 L HN 0.668 nan 8.230 nan 0.000 0.415 321 A N 2.192 124.955 122.820 -0.096 0.000 2.280 321 A HA 0.703 5.026 4.320 0.005 0.000 0.320 321 A C -0.188 177.278 177.584 -0.197 0.000 1.366 321 A CA -0.298 51.678 52.037 -0.102 0.000 0.938 321 A CB 0.326 19.348 19.000 0.037 0.000 1.157 321 A HN 0.637 nan 8.150 nan 0.000 0.536 322 T N 2.381 116.706 114.554 -0.382 0.000 2.855 322 T HA 0.484 4.837 4.350 0.005 0.000 0.281 322 T C -0.348 174.172 174.700 -0.299 0.000 1.007 322 T CA -0.456 61.383 62.100 -0.436 0.000 1.009 322 T CB 1.294 69.722 68.868 -0.732 0.000 0.983 322 T HN 0.560 nan 8.240 nan 0.000 0.455 323 K N 2.480 122.791 120.400 -0.148 0.000 2.450 323 K HA 0.470 4.792 4.320 0.005 0.000 0.257 323 K C -1.265 175.362 176.600 0.044 0.000 0.953 323 K CA -0.783 55.500 56.287 -0.006 0.000 0.844 323 K CB 1.224 33.728 32.500 0.006 0.000 1.103 323 K HN 0.474 nan 8.250 nan 0.000 0.429 324 D N 1.114 121.592 120.400 0.131 0.000 2.457 324 D HA 0.331 4.974 4.640 0.005 0.000 0.240 324 D C -0.817 175.542 176.300 0.097 0.000 1.041 324 D CA -0.284 53.786 54.000 0.117 0.000 0.861 324 D CB 2.330 43.231 40.800 0.169 0.000 1.394 324 D HN 0.237 nan 8.370 nan 0.000 0.473 325 T N 1.708 116.286 114.554 0.040 0.000 2.786 325 T HA 0.500 4.852 4.350 0.005 0.000 0.283 325 T C -0.157 174.486 174.700 -0.095 0.000 0.992 325 T CA -0.486 61.584 62.100 -0.049 0.000 0.954 325 T CB 0.573 69.454 68.868 0.023 0.000 0.934 325 T HN 0.072 nan 8.240 nan 0.000 0.440 326 L N 3.854 124.976 121.223 -0.168 0.000 2.294 326 L HA 0.542 4.885 4.340 0.005 0.000 0.283 326 L C -0.346 176.560 176.870 0.061 0.000 1.015 326 L CA -0.936 53.874 54.840 -0.049 0.000 0.831 326 L CB 1.486 43.452 42.059 -0.156 0.000 1.217 326 L HN 0.340 nan 8.230 nan 0.000 0.420 327 V N 4.241 124.212 119.914 0.095 0.000 2.432 327 V HA 0.179 4.302 4.120 0.005 0.000 0.275 327 V C 0.211 176.343 176.094 0.064 0.000 1.043 327 V CA -0.622 61.713 62.300 0.059 0.000 0.925 327 V CB 1.713 33.536 31.823 -0.000 0.000 0.985 327 V HN 0.435 nan 8.190 nan 0.000 0.466 328 L N 6.032 127.211 121.223 -0.073 0.000 2.530 328 L HA 0.211 4.554 4.340 0.005 0.000 0.273 328 L C 1.405 178.126 176.870 -0.250 0.000 1.141 328 L CA 0.861 55.440 54.840 -0.435 0.000 0.905 328 L CB -0.028 41.825 42.059 -0.343 0.000 1.202 328 L HN 0.656 nan 8.230 nan 0.000 0.473 329 R N 2.409 122.757 120.500 -0.253 0.000 2.057 329 R HA 0.081 4.424 4.340 0.005 0.000 0.224 329 R C -0.027 176.190 176.300 -0.138 0.000 1.136 329 R CA 1.123 57.139 56.100 -0.139 0.000 0.968 329 R CB 0.339 30.581 30.300 -0.098 0.000 0.863 329 R HN 0.714 nan 8.270 nan 0.000 0.433 330 T N -1.178 113.267 114.554 -0.181 0.000 2.957 330 T HA 0.235 4.588 4.350 0.005 0.000 0.336 330 T C -0.176 174.430 174.700 -0.157 0.000 1.462 330 T CA -0.831 61.185 62.100 -0.140 0.000 1.073 330 T CB 1.449 70.257 68.868 -0.100 0.000 1.319 330 T HN 0.047 nan 8.240 nan 0.000 0.485 331 R N 2.216 122.648 120.500 -0.113 0.000 2.152 331 R HA -0.010 4.333 4.340 0.005 0.000 0.232 331 R C 0.941 177.218 176.300 -0.039 0.000 1.117 331 R CA 1.026 57.088 56.100 -0.064 0.000 0.981 331 R CB -1.117 29.151 30.300 -0.053 0.000 0.870 331 R HN 0.826 nan 8.270 nan 0.000 0.451 332 N N -0.734 117.899 118.700 -0.112 0.000 2.714 332 N HA -0.152 4.591 4.740 0.005 0.000 0.250 332 N C -1.452 173.918 175.510 -0.234 0.000 1.117 332 N CA 0.684 53.631 53.050 -0.172 0.000 0.719 332 N CB -0.932 37.498 38.487 -0.094 0.000 1.081 332 N HN -0.030 nan 8.380 nan 0.000 0.557 333 V N 1.364 121.135 119.914 -0.239 0.000 2.513 333 V HA 0.406 4.529 4.120 0.005 0.000 0.299 333 V C -0.275 175.669 176.094 -0.249 0.000 1.035 333 V CA -0.662 61.502 62.300 -0.228 0.000 0.889 333 V CB 1.394 33.132 31.823 -0.141 0.000 0.988 333 V HN 0.050 nan 8.190 nan 0.000 0.440 334 Y N 2.985 123.280 120.300 -0.009 0.000 2.491 334 Y HA 0.449 5.002 4.550 0.004 0.000 0.334 334 Y C 1.413 177.311 175.900 -0.002 0.000 0.969 334 Y CA -0.760 57.339 58.100 -0.001 0.000 1.241 334 Y CB 1.199 39.664 38.460 0.007 0.000 1.105 334 Y HN 0.748 nan 8.280 nan 0.000 0.503 335 G N 2.572 111.464 108.800 0.152 0.000 2.513 335 G HA2 -0.082 3.881 3.960 0.005 0.000 0.219 335 G HA3 -0.082 3.881 3.960 0.005 0.000 0.219 335 G C 0.699 175.648 174.900 0.080 0.000 1.160 335 G CA 0.913 46.062 45.100 0.082 0.000 0.767 335 G HN 0.823 nan 8.290 nan 0.000 0.571 336 G N -0.616 108.236 108.800 0.088 0.000 2.723 336 G HA2 0.614 4.577 3.960 0.005 0.000 0.295 336 G HA3 0.614 4.577 3.960 0.005 0.000 0.295 336 G C -0.928 174.010 174.900 0.062 0.000 1.464 336 G CA -0.596 44.549 45.100 0.076 0.000 1.012 336 G HN 0.269 nan 8.290 nan 0.000 0.522 337 K N 0.660 121.104 120.400 0.073 0.000 2.444 337 K HA 0.641 4.964 4.320 0.005 0.000 0.252 337 K C 0.105 176.738 176.600 0.055 0.000 0.993 337 K CA -0.835 55.477 56.287 0.041 0.000 0.847 337 K CB 2.213 34.746 32.500 0.054 0.000 1.340 337 K HN 0.643 nan 8.250 nan 0.000 0.446 338 S N 0.510 116.231 115.700 0.034 0.000 2.603 338 S HA 0.361 4.834 4.470 0.005 0.000 0.268 338 S C -0.345 174.293 174.600 0.064 0.000 1.317 338 S CA -0.792 57.433 58.200 0.043 0.000 1.012 338 S CB 0.609 63.827 63.200 0.030 0.000 0.926 338 S HN 0.444 nan 8.310 nan 0.000 0.539 339 L N 1.021 122.294 121.223 0.083 0.000 2.313 339 L HA 0.514 4.856 4.340 0.005 0.000 0.283 339 L C -0.510 176.391 176.870 0.052 0.000 1.013 339 L CA -0.267 54.636 54.840 0.104 0.000 0.816 339 L CB 1.453 43.603 42.059 0.151 0.000 1.236 339 L HN 0.822 nan 8.230 nan 0.000 0.419 340 E N 4.279 124.508 120.200 0.048 0.000 2.167 340 E HA 0.494 4.847 4.350 0.005 0.000 0.284 340 E C -0.948 175.635 176.600 -0.028 0.000 1.016 340 E CA -0.451 55.942 56.400 -0.011 0.000 0.817 340 E CB 1.668 31.377 29.700 0.014 0.000 1.080 340 E HN 0.541 nan 8.360 nan 0.000 0.397 341 V N 0.660 120.475 119.914 -0.165 0.000 2.864 341 V HA 0.776 4.899 4.120 0.005 0.000 0.314 341 V C -0.342 175.664 176.094 -0.147 0.000 1.073 341 V CA -0.869 61.317 62.300 -0.189 0.000 0.956 341 V CB 1.738 33.348 31.823 -0.354 0.000 1.023 341 V HN 0.375 nan 8.190 nan 0.000 0.435 342 V N 1.181 121.059 119.914 -0.059 0.000 2.823 342 V HA 0.701 4.824 4.120 0.005 0.000 0.312 342 V C -0.104 176.024 176.094 0.056 0.000 1.072 342 V CA -0.928 61.366 62.300 -0.011 0.000 0.937 342 V CB 1.776 33.603 31.823 0.008 0.000 1.013 342 V HN 1.110 nan 8.190 nan 0.000 0.430 343 R N 2.348 122.872 120.500 0.039 0.000 3.559 343 R HA 0.392 4.735 4.340 0.005 0.000 0.273 343 R C 0.263 176.610 176.300 0.079 0.000 1.423 343 R CA -0.435 55.709 56.100 0.072 0.000 1.581 343 R CB 0.092 30.412 30.300 0.033 0.000 1.338 343 R HN 0.869 nan 8.270 nan 0.000 0.667 344 K N 0.000 120.461 120.400 0.102 0.000 2.780 344 K HA 0.000 4.323 4.320 0.005 0.000 0.191 344 K CA 0.000 56.292 56.287 0.008 0.000 0.838 344 K CB 0.000 32.374 32.500 -0.210 0.000 1.064 344 K HN 0.000 nan 8.250 nan 0.000 0.543