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 3ab3_1_A DATA FIRST_RESID 47 DATA SEQUENCE RLVKILLLGA GESGKSTFLK QMRIIHGQDF DQRAREEFRP TIYSNVIKGM DATA SEQUENCE RVLVDAREKL HIPWGDNKNQ LHGDKLMAFD TRAPMAAQGM VETRVFLQYL DATA SEQUENCE PAIRALWEDS GIQNAYDRRR EFQLGESVKY FLDNLDKLGV PDYIPSQQDI DATA SEQUENCE LLARRPTKGI HEYDFEIKNV PFKMVDVGGQ RSERKRWFEC FDSVTSILFL DATA SEQUENCE VSSSEFDQVL MEDRQTNRLT ESLNIFETIV NNRVFSNVSI ILFLNKTDLL DATA SEQUENCE EEKVQVVSIK DYFLEFEGDP HCLRDVQKFL VECFRGKRRD XXXXPLYHHF DATA SEQUENCE TTAINTENIR LVFRDVKDTI LHDNLK 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 47 R HA 0.000 nan 4.340 nan 0.000 0.208 47 R C 0.000 176.209 176.300 -0.152 0.000 0.893 47 R CA 0.000 56.039 56.100 -0.102 0.000 0.921 47 R CB 0.000 30.245 30.300 -0.092 0.000 0.687 48 L N 2.159 123.298 121.223 -0.140 0.000 2.312 48 L HA 0.437 4.758 4.340 -0.032 0.000 0.281 48 L C -0.498 176.241 176.870 -0.218 0.000 1.070 48 L CA -0.218 54.511 54.840 -0.186 0.000 0.805 48 L CB 1.711 43.700 42.059 -0.116 0.000 1.174 48 L HN -0.137 nan 8.230 nan 0.000 0.434 49 V N 5.388 125.081 119.914 -0.368 0.000 2.353 49 V HA 0.280 4.381 4.120 -0.032 0.000 0.264 49 V C 0.142 176.170 176.094 -0.111 0.000 1.049 49 V CA -0.615 61.481 62.300 -0.339 0.000 0.896 49 V CB 0.586 31.930 31.823 -0.797 0.000 1.025 49 V HN 0.748 nan 8.190 nan 0.000 0.475 50 K N 6.468 126.856 120.400 -0.020 0.000 2.281 50 K HA 0.550 4.851 4.320 -0.032 0.000 0.272 50 K C -0.858 175.796 176.600 0.090 0.000 1.048 50 K CA -0.366 55.953 56.287 0.054 0.000 0.898 50 K CB 0.578 33.106 32.500 0.046 0.000 1.128 50 K HN 0.638 nan 8.250 nan 0.000 0.460 51 I N 6.012 126.673 120.570 0.151 0.000 2.354 51 I HA 0.233 4.384 4.170 -0.032 0.000 0.292 51 I C -0.322 175.843 176.117 0.081 0.000 0.989 51 I CA -0.939 60.443 61.300 0.137 0.000 1.188 51 I CB 1.362 39.510 38.000 0.247 0.000 1.342 51 I HN 0.457 nan 8.210 nan 0.000 0.457 52 L N 7.050 128.266 121.223 -0.012 0.000 2.276 52 L HA 0.424 4.744 4.340 -0.032 0.000 0.286 52 L C -0.399 176.388 176.870 -0.138 0.000 1.061 52 L CA -0.589 54.203 54.840 -0.080 0.000 0.807 52 L CB 1.085 43.047 42.059 -0.163 0.000 1.177 52 L HN 0.435 nan 8.230 nan 0.000 0.429 53 L N 6.024 127.164 121.223 -0.139 0.000 2.270 53 L HA 0.465 4.786 4.340 -0.032 0.000 0.286 53 L C -0.321 176.350 176.870 -0.332 0.000 1.059 53 L CA -0.139 54.592 54.840 -0.182 0.000 0.839 53 L CB 0.599 42.613 42.059 -0.075 0.000 1.221 53 L HN 0.472 nan 8.230 nan 0.000 0.431 54 L N 2.637 123.608 121.223 -0.421 0.000 2.319 54 L HA 0.994 5.315 4.340 -0.032 0.000 0.267 54 L C 0.353 176.781 176.870 -0.736 0.000 1.011 54 L CA -0.726 53.734 54.840 -0.633 0.000 0.818 54 L CB 2.132 43.862 42.059 -0.547 0.000 1.316 54 L HN 0.671 nan 8.230 nan 0.000 0.432 55 G N 0.099 108.568 108.800 -0.552 0.000 2.350 55 G HA2 0.434 4.375 3.960 -0.032 0.000 0.304 55 G HA3 0.434 4.375 3.960 -0.032 0.000 0.304 55 G C -1.507 173.425 174.900 0.053 0.000 1.421 55 G CA -0.214 44.542 45.100 -0.573 0.000 0.934 55 G HN 0.803 nan 8.290 nan 0.000 0.632 56 A N -0.561 122.303 122.820 0.073 0.000 2.366 56 A HA 0.756 5.056 4.320 -0.032 0.000 0.250 56 A C 1.362 179.011 177.584 0.109 0.000 1.099 56 A CA 0.743 52.874 52.037 0.156 0.000 0.794 56 A CB -0.125 18.971 19.000 0.158 0.000 1.056 56 A HN 2.357 nan 8.150 nan 0.000 0.499 57 G N -1.055 107.807 108.800 0.105 0.000 2.414 57 G HA2 0.391 4.331 3.960 -0.032 0.000 0.236 57 G HA3 0.391 4.331 3.960 -0.032 0.000 0.236 57 G C 0.094 175.026 174.900 0.052 0.000 1.293 57 G CA 0.583 45.730 45.100 0.079 0.000 0.869 57 G HN 0.989 nan 8.290 nan 0.000 0.556 58 E N -0.196 120.027 120.200 0.038 0.000 2.637 58 E HA -0.270 4.061 4.350 -0.032 0.000 0.265 58 E C 1.445 178.050 176.600 0.009 0.000 1.073 58 E CA 0.696 57.108 56.400 0.021 0.000 0.778 58 E CB -1.504 28.208 29.700 0.020 0.000 1.362 58 E HN 0.673 nan 8.360 nan 0.000 0.413 59 S N -1.531 114.169 115.700 0.001 0.000 2.575 59 S HA 0.369 4.820 4.470 -0.032 0.000 0.215 59 S C 1.497 176.082 174.600 -0.025 0.000 0.966 59 S CA 0.344 58.533 58.200 -0.018 0.000 0.911 59 S CB 1.138 64.307 63.200 -0.051 0.000 0.780 59 S HN 0.939 nan 8.310 nan 0.000 0.514 60 G N 1.456 110.246 108.800 -0.017 0.000 2.168 60 G HA2 -0.229 3.711 3.960 -0.032 0.000 0.197 60 G HA3 -0.229 3.711 3.960 -0.032 0.000 0.197 60 G C 0.717 175.630 174.900 0.020 0.000 0.997 60 G CA 0.186 45.284 45.100 -0.004 0.000 0.658 60 G HN 0.450 nan 8.290 nan 0.000 0.513 61 K N 0.620 121.017 120.400 -0.005 0.000 2.009 61 K HA -0.066 4.235 4.320 -0.032 0.000 0.210 61 K C 2.606 179.228 176.600 0.037 0.000 1.049 61 K CA 1.861 58.151 56.287 0.005 0.000 0.929 61 K CB -0.294 32.180 32.500 -0.044 0.000 0.714 61 K HN 0.308 nan 8.250 nan 0.000 0.440 62 S N 0.363 116.059 115.700 -0.008 0.000 2.402 62 S HA -0.086 4.365 4.470 -0.032 0.000 0.229 62 S C 1.936 176.509 174.600 -0.045 0.000 1.021 62 S CA 1.486 59.664 58.200 -0.037 0.000 0.974 62 S CB -0.235 62.933 63.200 -0.055 0.000 0.800 62 S HN 0.354 nan 8.310 nan 0.000 0.484 63 T N 1.522 116.056 114.554 -0.033 0.000 2.867 63 T HA -0.013 4.317 4.350 -0.032 0.000 0.268 63 T C 1.391 176.050 174.700 -0.069 0.000 1.057 63 T CA 0.823 62.880 62.100 -0.071 0.000 1.136 63 T CB -0.347 68.481 68.868 -0.066 0.000 0.874 63 T HN 0.418 nan 8.240 nan 0.000 0.466 64 F N 1.339 121.214 119.950 -0.125 0.000 2.186 64 F HA 0.142 4.635 4.527 -0.057 0.000 0.299 64 F C 1.886 177.578 175.800 -0.180 0.000 1.090 64 F CA 0.615 58.531 58.000 -0.141 0.000 1.307 64 F CB -0.383 38.567 39.000 -0.085 0.000 1.019 64 F HN 0.038 nan 8.300 nan 0.000 0.489 65 L N -0.014 121.109 121.223 -0.167 0.000 2.201 65 L HA -0.187 4.134 4.340 -0.032 0.000 0.212 65 L C 2.189 178.866 176.870 -0.322 0.000 1.105 65 L CA 1.243 55.929 54.840 -0.257 0.000 0.775 65 L CB -0.365 41.620 42.059 -0.124 0.000 0.913 65 L HN 0.093 nan 8.230 nan 0.000 0.440 66 K N -1.036 119.231 120.400 -0.221 0.000 2.228 66 K HA -0.111 4.190 4.320 -0.032 0.000 0.202 66 K C 2.013 178.521 176.600 -0.154 0.000 1.051 66 K CA 0.615 56.847 56.287 -0.091 0.000 0.960 66 K CB 0.126 32.573 32.500 -0.089 0.000 0.743 66 K HN 0.315 nan 8.250 nan 0.000 0.458 67 Q N 0.010 119.615 119.800 -0.325 0.000 2.172 67 Q HA -0.004 4.317 4.340 -0.032 0.000 0.200 67 Q C 2.061 177.768 176.000 -0.487 0.000 0.964 67 Q CA 0.887 56.463 55.803 -0.378 0.000 0.855 67 Q CB 0.031 28.502 28.738 -0.444 0.000 0.918 67 Q HN 0.316 nan 8.270 nan 0.000 0.444 68 M N 0.213 119.425 119.600 -0.648 0.000 2.086 68 M HA -0.160 4.300 4.480 -0.032 0.000 0.261 68 M C 2.200 178.234 176.300 -0.443 0.000 1.067 68 M CA 1.469 56.357 55.300 -0.687 0.000 1.116 68 M CB -0.936 31.135 32.600 -0.881 0.000 1.348 68 M HN 0.166 nan 8.290 nan 0.000 0.407 69 R N 0.553 120.844 120.500 -0.347 0.000 2.081 69 R HA -0.111 4.209 4.340 -0.032 0.000 0.235 69 R C 2.071 178.223 176.300 -0.248 0.000 1.131 69 R CA 1.431 57.368 56.100 -0.271 0.000 0.960 69 R CB -0.276 29.718 30.300 -0.510 0.000 0.856 69 R HN 0.310 nan 8.270 nan 0.000 0.436 70 I N 0.388 120.833 120.570 -0.209 0.000 2.142 70 I HA -0.282 3.869 4.170 -0.032 0.000 0.240 70 I C 2.292 178.306 176.117 -0.173 0.000 1.078 70 I CA 1.391 62.608 61.300 -0.139 0.000 1.343 70 I CB -0.197 37.751 38.000 -0.088 0.000 1.046 70 I HN 0.207 nan 8.210 nan 0.000 0.405 71 I N -0.314 120.093 120.570 -0.272 0.000 2.233 71 I HA -0.230 3.920 4.170 -0.032 0.000 0.243 71 I C 1.613 177.530 176.117 -0.333 0.000 1.093 71 I CA 1.260 62.342 61.300 -0.364 0.000 1.380 71 I CB -0.285 37.371 38.000 -0.574 0.000 1.067 71 I HN 0.314 nan 8.210 nan 0.000 0.413 72 H N -0.006 119.027 119.070 -0.060 0.000 2.528 72 H HA 0.442 4.979 4.556 -0.031 0.000 0.282 72 H C 0.537 175.892 175.328 0.044 0.000 1.097 72 H CA 0.150 56.222 56.048 0.041 0.000 1.121 72 H CB 0.412 30.293 29.762 0.198 0.000 1.590 72 H HN 0.266 nan 8.280 nan 0.000 0.553 73 G N -0.195 108.634 108.800 0.050 0.000 3.135 73 G HA2 0.141 4.082 3.960 -0.032 0.000 0.278 73 G HA3 0.141 4.082 3.960 -0.032 0.000 0.278 73 G C 0.127 175.012 174.900 -0.025 0.000 1.302 73 G CA -0.422 44.702 45.100 0.040 0.000 0.880 73 G HN 0.028 nan 8.290 nan 0.000 0.574 74 Q N -0.210 119.559 119.800 -0.053 0.000 2.515 74 Q HA 0.136 4.457 4.340 -0.032 0.000 0.212 74 Q C 0.808 176.720 176.000 -0.148 0.000 0.970 74 Q CA 0.905 56.659 55.803 -0.081 0.000 0.941 74 Q CB -0.374 28.323 28.738 -0.069 0.000 0.998 74 Q HN 0.642 nan 8.270 nan 0.000 0.518 75 D N -1.912 118.346 120.400 -0.237 0.000 4.136 75 D HA -0.277 4.344 4.640 -0.032 0.000 0.291 75 D C -1.184 174.875 176.300 -0.403 0.000 2.238 75 D CA 1.057 54.905 54.000 -0.253 0.000 1.141 75 D CB -0.736 40.020 40.800 -0.073 0.000 1.027 75 D HN 0.122 nan 8.370 nan 0.000 1.223 76 F N 0.822 120.737 119.950 -0.058 0.000 2.507 76 F HA 0.328 4.838 4.527 -0.028 0.000 0.328 76 F C 0.396 176.176 175.800 -0.034 0.000 1.136 76 F CA -0.719 57.259 58.000 -0.037 0.000 0.930 76 F CB 1.593 40.566 39.000 -0.045 0.000 1.166 76 F HN 0.152 nan 8.300 nan 0.000 0.436 77 D N 0.315 120.804 120.400 0.149 0.000 2.437 77 D HA 0.188 4.809 4.640 -0.032 0.000 0.259 77 D C 1.068 177.409 176.300 0.069 0.000 1.118 77 D CA -0.659 53.387 54.000 0.076 0.000 1.017 77 D CB 0.684 41.507 40.800 0.039 0.000 1.120 77 D HN 0.597 nan 8.370 nan 0.000 0.541 78 Q N -0.786 119.031 119.800 0.027 0.000 2.224 78 Q HA -0.321 4.000 4.340 -0.032 0.000 0.213 78 Q C 1.893 177.894 176.000 0.001 0.000 0.998 78 Q CA 1.660 57.463 55.803 0.000 0.000 0.895 78 Q CB 0.069 28.802 28.738 -0.008 0.000 0.926 78 Q HN 0.366 nan 8.270 nan 0.000 0.417 79 R N -0.312 120.198 120.500 0.018 0.000 2.061 79 R HA -0.066 4.255 4.340 -0.032 0.000 0.230 79 R C 2.144 178.467 176.300 0.039 0.000 1.140 79 R CA 1.485 57.593 56.100 0.013 0.000 0.940 79 R CB -1.011 29.297 30.300 0.014 0.000 0.839 79 R HN 0.400 nan 8.270 nan 0.000 0.429 80 A N 1.573 124.453 122.820 0.101 0.000 1.892 80 A HA -0.204 4.097 4.320 -0.032 0.000 0.218 80 A C 2.292 180.027 177.584 0.252 0.000 1.188 80 A CA 1.735 53.900 52.037 0.214 0.000 0.631 80 A CB -0.472 18.758 19.000 0.384 0.000 0.822 80 A HN 0.345 nan 8.150 nan 0.000 0.447 81 R N -0.941 119.665 120.500 0.177 0.000 2.092 81 R HA -0.095 4.226 4.340 -0.032 0.000 0.231 81 R C 2.113 178.449 176.300 0.059 0.000 1.119 81 R CA 1.271 57.438 56.100 0.112 0.000 0.970 81 R CB -0.340 29.934 30.300 -0.042 0.000 0.864 81 R HN 0.732 nan 8.270 nan 0.000 0.440 82 E N 1.256 121.438 120.200 -0.030 0.000 2.333 82 E HA -0.181 4.150 4.350 -0.032 0.000 0.198 82 E C 1.180 177.707 176.600 -0.121 0.000 1.007 82 E CA 0.899 57.231 56.400 -0.112 0.000 0.845 82 E CB 0.185 29.827 29.700 -0.097 0.000 0.766 82 E HN 0.397 nan 8.360 nan 0.000 0.507 83 E N -0.851 119.286 120.200 -0.106 0.000 2.347 83 E HA -0.126 4.205 4.350 -0.032 0.000 0.196 83 E C 1.175 177.560 176.600 -0.358 0.000 1.008 83 E CA 0.452 56.713 56.400 -0.232 0.000 0.852 83 E CB 0.039 29.563 29.700 -0.293 0.000 0.783 83 E HN 0.342 nan 8.360 nan 0.000 0.505 84 F N 0.736 120.554 119.950 -0.220 0.000 2.615 84 F HA 0.081 4.589 4.527 -0.031 0.000 0.297 84 F C 2.359 177.960 175.800 -0.332 0.000 1.124 84 F CA 0.234 58.082 58.000 -0.253 0.000 1.451 84 F CB 0.009 38.847 39.000 -0.270 0.000 1.103 84 F HN -0.112 nan 8.300 nan 0.000 0.569 85 R N 1.129 121.478 120.500 -0.252 0.000 2.113 85 R HA -0.201 4.120 4.340 -0.032 0.000 0.244 85 R C -0.831 175.131 176.300 -0.563 0.000 1.142 85 R CA 2.123 57.912 56.100 -0.517 0.000 0.953 85 R CB -1.532 28.455 30.300 -0.521 0.000 0.860 85 R HN 0.147 nan 8.270 nan 0.000 0.438 86 P HA -0.059 nan 4.420 nan 0.000 0.217 86 P C 0.935 178.149 177.300 -0.142 0.000 1.150 86 P CA 1.521 64.530 63.100 -0.152 0.000 0.832 86 P CB -0.039 31.606 31.700 -0.092 0.000 0.787 87 T N -0.682 113.770 114.554 -0.171 0.000 2.812 87 T HA -0.040 4.290 4.350 -0.032 0.000 0.264 87 T C 1.741 176.326 174.700 -0.192 0.000 1.042 87 T CA 0.921 62.944 62.100 -0.127 0.000 1.140 87 T CB -0.806 68.018 68.868 -0.073 0.000 0.870 87 T HN 0.050 nan 8.240 nan 0.000 0.445 88 I N 0.034 120.403 120.570 -0.336 0.000 2.286 88 I HA -0.167 3.984 4.170 -0.032 0.000 0.248 88 I C 2.008 177.845 176.117 -0.466 0.000 1.115 88 I CA 1.227 62.170 61.300 -0.595 0.000 1.392 88 I CB -0.219 37.317 38.000 -0.774 0.000 1.065 88 I HN 0.241 nan 8.210 nan 0.000 0.418 89 Y N -0.341 119.682 120.300 -0.461 0.000 2.337 89 Y HA -0.116 4.415 4.550 -0.032 0.000 0.293 89 Y C 2.914 178.673 175.900 -0.234 0.000 1.123 89 Y CA 0.732 58.525 58.100 -0.511 0.000 1.201 89 Y CB -1.003 37.138 38.460 -0.532 0.000 1.011 89 Y HN 0.099 nan 8.280 nan 0.000 0.545 90 S N -0.094 115.590 115.700 -0.026 0.000 2.383 90 S HA -0.159 4.292 4.470 -0.032 0.000 0.227 90 S C 1.831 176.382 174.600 -0.081 0.000 1.026 90 S CA 1.312 59.487 58.200 -0.043 0.000 0.981 90 S CB -0.386 62.804 63.200 -0.016 0.000 0.818 90 S HN 0.575 nan 8.310 nan 0.000 0.472 91 N N 0.198 118.838 118.700 -0.099 0.000 2.058 91 N HA -0.109 4.611 4.740 -0.032 0.000 0.191 91 N C 1.745 177.218 175.510 -0.063 0.000 1.037 91 N CA 1.597 54.604 53.050 -0.072 0.000 0.848 91 N CB -0.257 38.174 38.487 -0.094 0.000 1.021 91 N HN 0.201 nan 8.380 nan 0.000 0.422 92 V N 2.213 122.079 119.914 -0.080 0.000 2.220 92 V HA -0.251 3.850 4.120 -0.032 0.000 0.246 92 V C 2.265 178.311 176.094 -0.081 0.000 1.049 92 V CA 1.584 63.860 62.300 -0.040 0.000 1.003 92 V CB -0.524 31.342 31.823 0.072 0.000 0.634 92 V HN 0.286 nan 8.190 nan 0.000 0.444 93 I N -0.383 120.111 120.570 -0.127 0.000 2.118 93 I HA -0.323 3.828 4.170 -0.032 0.000 0.241 93 I C 2.599 178.527 176.117 -0.314 0.000 1.070 93 I CA 1.912 63.011 61.300 -0.335 0.000 1.327 93 I CB -0.545 37.026 38.000 -0.715 0.000 1.034 93 I HN 0.312 nan 8.210 nan 0.000 0.405 94 K N 0.619 120.871 120.400 -0.248 0.000 2.147 94 K HA -0.111 4.190 4.320 -0.032 0.000 0.205 94 K C 2.135 178.700 176.600 -0.058 0.000 1.049 94 K CA 1.424 57.627 56.287 -0.140 0.000 0.936 94 K CB -0.420 32.038 32.500 -0.070 0.000 0.722 94 K HN 0.486 nan 8.250 nan 0.000 0.446 95 G N 1.390 110.166 108.800 -0.040 0.000 2.394 95 G HA2 -0.245 3.696 3.960 -0.032 0.000 0.215 95 G HA3 -0.245 3.696 3.960 -0.032 0.000 0.215 95 G C 1.471 176.381 174.900 0.018 0.000 1.165 95 G CA 0.526 45.636 45.100 0.016 0.000 0.784 95 G HN 0.134 nan 8.290 nan 0.000 0.535 96 M N 0.923 120.506 119.600 -0.029 0.000 2.117 96 M HA 0.064 4.525 4.480 -0.032 0.000 0.262 96 M C 2.436 178.752 176.300 0.027 0.000 1.065 96 M CA 1.202 56.507 55.300 0.008 0.000 1.114 96 M CB -0.473 32.117 32.600 -0.016 0.000 1.361 96 M HN 0.136 nan 8.290 nan 0.000 0.408 97 R N -1.098 119.393 120.500 -0.016 0.000 2.152 97 R HA -0.089 4.231 4.340 -0.032 0.000 0.232 97 R C 1.995 178.292 176.300 -0.006 0.000 1.117 97 R CA 1.441 57.540 56.100 -0.000 0.000 0.981 97 R CB -0.585 29.700 30.300 -0.025 0.000 0.870 97 R HN 0.330 nan 8.270 nan 0.000 0.451 98 V N 0.649 120.559 119.914 -0.006 0.000 2.407 98 V HA -0.176 3.925 4.120 -0.032 0.000 0.245 98 V C 2.065 178.079 176.094 -0.133 0.000 1.041 98 V CA 1.136 63.409 62.300 -0.045 0.000 1.040 98 V CB -0.317 31.535 31.823 0.050 0.000 0.671 98 V HN 0.161 nan 8.190 nan 0.000 0.455 99 L N -0.067 121.152 121.223 -0.006 0.000 2.017 99 L HA -0.127 4.194 4.340 -0.032 0.000 0.208 99 L C 2.453 179.288 176.870 -0.058 0.000 1.073 99 L CA 1.720 56.573 54.840 0.021 0.000 0.745 99 L CB -0.990 41.189 42.059 0.199 0.000 0.894 99 L HN 0.142 nan 8.230 nan 0.000 0.432 100 V N -0.392 119.522 119.914 0.001 0.000 2.343 100 V HA -0.290 3.811 4.120 -0.032 0.000 0.247 100 V C 2.261 178.303 176.094 -0.087 0.000 1.051 100 V CA 1.911 64.215 62.300 0.007 0.000 1.036 100 V CB -0.523 31.373 31.823 0.121 0.000 0.654 100 V HN 0.448 nan 8.190 nan 0.000 0.451 101 D N -0.027 120.310 120.400 -0.105 0.000 2.183 101 D HA -0.068 4.553 4.640 -0.032 0.000 0.203 101 D C 2.060 178.216 176.300 -0.241 0.000 0.969 101 D CA 1.269 55.187 54.000 -0.136 0.000 0.842 101 D CB -0.038 40.697 40.800 -0.109 0.000 0.957 101 D HN 0.376 nan 8.370 nan 0.000 0.484 102 A N 0.195 122.795 122.820 -0.367 0.000 1.970 102 A HA -0.070 4.231 4.320 -0.032 0.000 0.216 102 A C 2.225 179.602 177.584 -0.344 0.000 1.170 102 A CA 0.931 52.665 52.037 -0.505 0.000 0.645 102 A CB -0.477 17.869 19.000 -1.089 0.000 0.816 102 A HN 0.161 nan 8.150 nan 0.000 0.447 103 R N 0.024 120.339 120.500 -0.308 0.000 2.073 103 R HA -0.183 4.137 4.340 -0.032 0.000 0.234 103 R C 2.142 178.224 176.300 -0.363 0.000 1.134 103 R CA 1.915 57.813 56.100 -0.337 0.000 0.952 103 R CB -0.311 29.703 30.300 -0.477 0.000 0.850 103 R HN 0.716 nan 8.270 nan 0.000 0.433 104 E N 0.521 120.520 120.200 -0.335 0.000 2.047 104 E HA -0.181 4.149 4.350 -0.032 0.000 0.191 104 E C 1.659 178.055 176.600 -0.340 0.000 0.987 104 E CA 1.317 57.553 56.400 -0.272 0.000 0.799 104 E CB 0.136 29.741 29.700 -0.158 0.000 0.752 104 E HN 0.289 nan 8.360 nan 0.000 0.449 105 K N -0.053 120.153 120.400 -0.324 0.000 2.365 105 K HA -0.013 4.288 4.320 -0.032 0.000 0.199 105 K C 1.888 178.185 176.600 -0.505 0.000 1.045 105 K CA 0.477 56.538 56.287 -0.376 0.000 0.962 105 K CB 0.175 32.543 32.500 -0.219 0.000 0.759 105 K HN 0.241 nan 8.250 nan 0.000 0.469 106 L N -0.138 120.845 121.223 -0.400 0.000 2.554 106 L HA 0.076 4.397 4.340 -0.032 0.000 0.225 106 L C -0.344 176.407 176.870 -0.198 0.000 1.104 106 L CA -0.059 54.633 54.840 -0.246 0.000 0.866 106 L CB -0.146 41.851 42.059 -0.104 0.000 1.047 106 L HN 0.333 nan 8.230 nan 0.000 0.468 107 H N -0.195 118.827 119.070 -0.080 0.000 2.889 107 H HA -0.072 4.465 4.556 -0.031 0.000 0.324 107 H C -0.211 175.066 175.328 -0.084 0.000 1.274 107 H CA 0.428 56.430 56.048 -0.078 0.000 1.176 107 H CB -2.053 27.683 29.762 -0.043 0.000 1.479 107 H HN 0.252 nan 8.280 nan 0.000 0.438 108 I N 2.076 122.600 120.570 -0.076 0.000 2.312 108 I HA 0.211 4.361 4.170 -0.032 0.000 0.290 108 I C -1.722 174.307 176.117 -0.146 0.000 1.008 108 I CA -1.677 59.571 61.300 -0.086 0.000 1.226 108 I CB 1.469 39.405 38.000 -0.107 0.000 1.371 108 I HN -0.117 nan 8.210 nan 0.000 0.468 109 P HA -0.056 nan 4.420 nan 0.000 0.267 109 P C -0.807 176.475 177.300 -0.030 0.000 1.200 109 P CA -0.089 62.992 63.100 -0.033 0.000 0.772 109 P CB 0.359 32.078 31.700 0.033 0.000 0.855 110 W N 1.041 122.355 121.300 0.023 0.000 2.089 110 W HA 0.226 4.866 4.660 -0.033 0.000 0.355 110 W C 1.884 178.410 176.519 0.013 0.000 1.305 110 W CA 0.392 57.748 57.345 0.019 0.000 1.281 110 W CB 0.123 29.591 29.460 0.014 0.000 1.183 110 W HN 0.481 nan 8.180 nan 0.000 0.604 111 G N 0.043 109.042 108.800 0.331 0.000 2.453 111 G HA2 -0.102 3.839 3.960 -0.032 0.000 0.215 111 G HA3 -0.102 3.839 3.960 -0.032 0.000 0.215 111 G C -0.401 174.590 174.900 0.152 0.000 1.147 111 G CA 0.609 45.814 45.100 0.174 0.000 0.802 111 G HN 0.392 nan 8.290 nan 0.000 0.535 112 D N -0.832 119.674 120.400 0.176 0.000 2.479 112 D HA 0.176 4.797 4.640 -0.032 0.000 0.246 112 D C 0.467 176.711 176.300 -0.093 0.000 1.336 112 D CA -0.661 53.364 54.000 0.042 0.000 0.967 112 D CB 0.676 41.471 40.800 -0.010 0.000 1.275 112 D HN -0.218 nan 8.370 nan 0.000 0.577 113 N N 2.397 121.049 118.700 -0.079 0.000 2.247 113 N HA -0.228 4.493 4.740 -0.032 0.000 0.189 113 N C 1.501 176.736 175.510 -0.459 0.000 1.009 113 N CA 1.185 54.083 53.050 -0.255 0.000 0.872 113 N CB 0.195 38.645 38.487 -0.063 0.000 0.980 113 N HN 0.507 nan 8.380 nan 0.000 0.436 114 K N 0.322 120.523 120.400 -0.331 0.000 2.209 114 K HA 0.008 4.309 4.320 -0.032 0.000 0.204 114 K C 1.203 177.486 176.600 -0.528 0.000 1.048 114 K CA 1.146 57.225 56.287 -0.347 0.000 0.940 114 K CB -0.353 32.008 32.500 -0.232 0.000 0.729 114 K HN 0.051 nan 8.250 nan 0.000 0.451 115 N N 0.970 119.281 118.700 -0.649 0.000 2.573 115 N HA -0.136 4.585 4.740 -0.032 0.000 0.187 115 N C 1.463 176.300 175.510 -1.122 0.000 1.107 115 N CA 0.971 53.573 53.050 -0.747 0.000 0.918 115 N CB -0.014 38.139 38.487 -0.558 0.000 0.966 115 N HN 0.477 nan 8.380 nan 0.000 0.448 116 Q N 0.905 119.942 119.800 -1.271 0.000 2.291 116 Q HA 0.009 4.330 4.340 -0.032 0.000 0.206 116 Q C 1.819 177.636 176.000 -0.304 0.000 0.976 116 Q CA 0.967 56.313 55.803 -0.761 0.000 0.875 116 Q CB -0.133 28.373 28.738 -0.388 0.000 0.927 116 Q HN 0.389 nan 8.270 nan 0.000 0.450 117 L N -1.130 119.867 121.223 -0.376 0.000 2.044 117 L HA -0.150 4.171 4.340 -0.032 0.000 0.205 117 L C 2.184 178.972 176.870 -0.137 0.000 1.075 117 L CA 1.614 56.303 54.840 -0.252 0.000 0.747 117 L CB -0.548 41.309 42.059 -0.336 0.000 0.903 117 L HN 0.428 nan 8.230 nan 0.000 0.435 118 H N -0.793 118.207 119.070 -0.117 0.000 2.357 118 H HA -0.101 4.436 4.556 -0.032 0.000 0.301 118 H C 2.306 177.655 175.328 0.035 0.000 1.082 118 H CA 0.686 56.706 56.048 -0.047 0.000 1.342 118 H CB -0.211 29.517 29.762 -0.056 0.000 1.389 118 H HN 0.376 nan 8.280 nan 0.000 0.511 119 G N 0.873 109.777 108.800 0.172 0.000 2.469 119 G HA2 -0.305 3.636 3.960 -0.032 0.000 0.219 119 G HA3 -0.305 3.636 3.960 -0.032 0.000 0.219 119 G C 1.240 176.270 174.900 0.217 0.000 1.150 119 G CA 1.404 46.682 45.100 0.297 0.000 0.763 119 G HN 0.382 nan 8.290 nan 0.000 0.561 120 D N 0.155 120.645 120.400 0.151 0.000 2.117 120 D HA -0.074 4.547 4.640 -0.032 0.000 0.198 120 D C 2.260 178.638 176.300 0.130 0.000 0.982 120 D CA 0.955 55.028 54.000 0.122 0.000 0.828 120 D CB -0.176 40.667 40.800 0.073 0.000 0.967 120 D HN 0.381 nan 8.370 nan 0.000 0.464 121 K N 0.341 120.817 120.400 0.125 0.000 2.280 121 K HA -0.128 4.173 4.320 -0.032 0.000 0.202 121 K C 1.985 178.742 176.600 0.263 0.000 1.047 121 K CA 0.486 56.852 56.287 0.132 0.000 0.942 121 K CB 0.054 32.594 32.500 0.068 0.000 0.739 121 K HN -0.007 nan 8.250 nan 0.000 0.457 122 L N 0.282 121.658 121.223 0.254 0.000 2.168 122 L HA 0.012 4.333 4.340 -0.032 0.000 0.203 122 L C 1.945 178.952 176.870 0.228 0.000 1.078 122 L CA 0.829 55.834 54.840 0.274 0.000 0.780 122 L CB -0.104 42.069 42.059 0.191 0.000 0.939 122 L HN 0.179 nan 8.230 nan 0.000 0.451 123 M N -0.915 118.793 119.600 0.181 0.000 2.686 123 M HA 0.030 4.490 4.480 -0.032 0.000 0.246 123 M C 1.948 178.345 176.300 0.162 0.000 1.096 123 M CA 0.756 56.145 55.300 0.147 0.000 1.076 123 M CB -1.307 31.361 32.600 0.113 0.000 1.504 123 M HN 0.281 nan 8.290 nan 0.000 0.524 124 A N -0.746 122.195 122.820 0.203 0.000 2.081 124 A HA 0.038 4.339 4.320 -0.032 0.000 0.214 124 A C 0.833 178.544 177.584 0.212 0.000 1.158 124 A CA -0.366 51.777 52.037 0.177 0.000 0.724 124 A CB -0.363 18.731 19.000 0.155 0.000 0.826 124 A HN 0.347 nan 8.150 nan 0.000 0.463 125 F N 1.779 121.806 119.950 0.128 0.000 2.602 125 F HA 0.126 4.636 4.527 -0.029 0.000 0.385 125 F C 0.145 175.960 175.800 0.024 0.000 1.063 125 F CA -0.340 57.695 58.000 0.058 0.000 1.233 125 F CB 0.357 39.300 39.000 -0.094 0.000 1.067 125 F HN 0.111 nan 8.300 nan 0.000 0.564 126 D N 4.725 124.934 120.400 -0.319 0.000 2.453 126 D HA 0.034 4.655 4.640 -0.032 0.000 0.223 126 D C 1.210 177.429 176.300 -0.136 0.000 1.183 126 D CA 0.113 54.015 54.000 -0.163 0.000 0.933 126 D CB 0.556 41.254 40.800 -0.170 0.000 1.038 126 D HN 0.636 nan 8.370 nan 0.000 0.513 127 T N 0.730 115.366 114.554 0.137 0.000 3.163 127 T HA -0.008 4.323 4.350 -0.032 0.000 0.260 127 T C 1.338 176.092 174.700 0.090 0.000 1.156 127 T CA 0.475 62.703 62.100 0.213 0.000 1.072 127 T CB -0.004 68.992 68.868 0.214 0.000 0.937 127 T HN 0.286 nan 8.240 nan 0.000 0.528 128 R N 0.359 120.878 120.500 0.032 0.000 2.365 128 R HA 0.519 4.840 4.340 -0.032 0.000 0.223 128 R C 1.074 177.370 176.300 -0.007 0.000 0.899 128 R CA 0.046 56.157 56.100 0.018 0.000 1.059 128 R CB 0.301 30.611 30.300 0.017 0.000 1.086 128 R HN 0.429 nan 8.270 nan 0.000 0.522 129 A N 2.270 125.065 122.820 -0.041 0.000 2.466 129 A HA 0.137 4.438 4.320 -0.032 0.000 0.238 129 A C -1.531 176.039 177.584 -0.024 0.000 1.074 129 A CA -0.987 51.018 52.037 -0.054 0.000 0.774 129 A CB 0.077 19.008 19.000 -0.115 0.000 1.015 129 A HN -0.063 nan 8.150 nan 0.000 0.498 130 P HA -0.229 nan 4.420 nan 0.000 0.217 130 P C 1.593 178.895 177.300 0.004 0.000 1.158 130 P CA 2.027 65.124 63.100 -0.004 0.000 0.887 130 P CB -0.001 31.695 31.700 -0.006 0.000 0.792 131 M N -0.799 118.803 119.600 0.002 0.000 2.115 131 M HA 0.031 4.491 4.480 -0.032 0.000 0.261 131 M C 2.064 178.389 176.300 0.041 0.000 1.079 131 M CA 1.934 57.245 55.300 0.018 0.000 1.143 131 M CB -1.104 31.508 32.600 0.021 0.000 1.332 131 M HN -0.161 nan 8.290 nan 0.000 0.421 132 A N -0.097 122.758 122.820 0.057 0.000 2.024 132 A HA -0.028 4.273 4.320 -0.032 0.000 0.220 132 A C 2.240 179.880 177.584 0.093 0.000 1.164 132 A CA 1.861 53.974 52.037 0.127 0.000 0.643 132 A CB -1.381 17.750 19.000 0.217 0.000 0.806 132 A HN 0.647 nan 8.150 nan 0.000 0.451 133 A N -1.409 121.444 122.820 0.056 0.000 2.121 133 A HA -0.047 4.254 4.320 -0.032 0.000 0.218 133 A C 1.622 179.228 177.584 0.037 0.000 1.154 133 A CA 1.195 53.259 52.037 0.045 0.000 0.679 133 A CB -0.140 18.878 19.000 0.030 0.000 0.795 133 A HN 0.437 nan 8.150 nan 0.000 0.458 134 Q N -0.951 118.868 119.800 0.032 0.000 2.201 134 Q HA 0.256 4.577 4.340 -0.032 0.000 0.217 134 Q C 0.897 176.907 176.000 0.017 0.000 0.860 134 Q CA 0.377 56.193 55.803 0.020 0.000 0.984 134 Q CB -0.339 28.405 28.738 0.010 0.000 1.095 134 Q HN 0.814 nan 8.270 nan 0.000 0.477 135 G N 1.428 110.247 108.800 0.031 0.000 2.249 135 G HA2 -0.297 3.643 3.960 -0.032 0.000 0.273 135 G HA3 -0.297 3.643 3.960 -0.032 0.000 0.273 135 G C 0.026 174.932 174.900 0.011 0.000 1.036 135 G CA 0.497 45.610 45.100 0.022 0.000 0.824 135 G HN 0.298 nan 8.290 nan 0.000 0.504 136 M N -0.598 119.021 119.600 0.032 0.000 2.395 136 M HA 0.620 5.081 4.480 -0.032 0.000 0.307 136 M C -0.545 175.807 176.300 0.087 0.000 1.091 136 M CA -0.838 54.479 55.300 0.029 0.000 0.919 136 M CB 2.869 35.473 32.600 0.007 0.000 1.662 136 M HN -0.077 nan 8.290 nan 0.000 0.440 137 V N 2.437 122.419 119.914 0.113 0.000 2.709 137 V HA 0.330 4.430 4.120 -0.032 0.000 0.308 137 V C -0.426 175.788 176.094 0.200 0.000 1.062 137 V CA -0.920 61.492 62.300 0.187 0.000 0.901 137 V CB 2.413 34.374 31.823 0.229 0.000 1.003 137 V HN 0.816 nan 8.190 nan 0.000 0.425 138 E N 2.137 122.446 120.200 0.182 0.000 2.373 138 E HA 0.212 4.543 4.350 -0.032 0.000 0.263 138 E C 0.543 177.291 176.600 0.246 0.000 1.073 138 E CA -0.253 56.252 56.400 0.176 0.000 0.894 138 E CB 0.978 30.750 29.700 0.122 0.000 1.008 138 E HN 0.667 nan 8.360 nan 0.000 0.420 139 T N 2.253 116.967 114.554 0.268 0.000 2.622 139 T HA -0.226 4.104 4.350 -0.032 0.000 0.266 139 T C 1.747 176.565 174.700 0.197 0.000 1.047 139 T CA 1.997 64.285 62.100 0.313 0.000 1.159 139 T CB -0.256 68.799 68.868 0.312 0.000 0.863 139 T HN 0.571 nan 8.240 nan 0.000 0.422 140 R N 1.097 121.685 120.500 0.147 0.000 2.193 140 R HA 0.011 4.331 4.340 -0.032 0.000 0.229 140 R C 2.096 178.459 176.300 0.106 0.000 1.110 140 R CA 0.886 57.048 56.100 0.103 0.000 0.988 140 R CB -0.886 29.460 30.300 0.077 0.000 0.871 140 R HN 0.251 nan 8.270 nan 0.000 0.458 141 V N 0.829 120.834 119.914 0.150 0.000 2.407 141 V HA -0.163 3.938 4.120 -0.032 0.000 0.245 141 V C 2.019 178.249 176.094 0.226 0.000 1.041 141 V CA 1.469 63.895 62.300 0.209 0.000 1.040 141 V CB -0.658 31.300 31.823 0.225 0.000 0.671 141 V HN 0.244 nan 8.190 nan 0.000 0.455 142 F N 0.823 120.752 119.950 -0.035 0.000 2.126 142 F HA -0.198 4.311 4.527 -0.030 0.000 0.299 142 F C 1.983 177.680 175.800 -0.172 0.000 1.096 142 F CA 1.723 59.573 58.000 -0.250 0.000 1.255 142 F CB -0.294 38.202 39.000 -0.840 0.000 0.997 142 F HN 0.042 nan 8.300 nan 0.000 0.479 143 L N -0.273 120.823 121.223 -0.211 0.000 2.141 143 L HA -0.212 4.109 4.340 -0.032 0.000 0.209 143 L C 2.411 179.166 176.870 -0.191 0.000 1.094 143 L CA 1.198 55.897 54.840 -0.236 0.000 0.763 143 L CB -0.858 41.165 42.059 -0.060 0.000 0.908 143 L HN 0.210 nan 8.230 nan 0.000 0.437 144 Q N -0.949 118.803 119.800 -0.079 0.000 2.170 144 Q HA -0.189 4.132 4.340 -0.032 0.000 0.203 144 Q C 1.602 177.476 176.000 -0.210 0.000 0.976 144 Q CA 1.584 57.323 55.803 -0.106 0.000 0.858 144 Q CB -0.009 28.698 28.738 -0.051 0.000 0.907 144 Q HN 0.522 nan 8.270 nan 0.000 0.433 145 Y N -0.951 119.201 120.300 -0.246 0.000 2.478 145 Y HA 0.001 4.534 4.550 -0.029 0.000 0.261 145 Y C 1.618 177.284 175.900 -0.389 0.000 1.127 145 Y CA -0.269 57.675 58.100 -0.259 0.000 1.288 145 Y CB 0.167 38.502 38.460 -0.208 0.000 1.084 145 Y HN 0.080 nan 8.280 nan 0.000 0.530 146 L N 1.827 122.810 121.223 -0.401 0.000 1.997 146 L HA -0.157 4.164 4.340 -0.032 0.000 0.216 146 L C -0.839 175.861 176.870 -0.284 0.000 1.074 146 L CA 2.311 56.869 54.840 -0.470 0.000 0.763 146 L CB -1.642 40.117 42.059 -0.500 0.000 0.890 146 L HN -0.002 nan 8.230 nan 0.000 0.434 147 P HA -0.178 nan 4.420 nan 0.000 0.215 147 P C 1.568 178.642 177.300 -0.376 0.000 1.157 147 P CA 2.223 65.172 63.100 -0.252 0.000 0.874 147 P CB -0.243 31.324 31.700 -0.222 0.000 0.790 148 A N -1.104 121.450 122.820 -0.444 0.000 1.933 148 A HA -0.163 4.138 4.320 -0.032 0.000 0.218 148 A C 2.179 179.619 177.584 -0.240 0.000 1.175 148 A CA 1.395 53.069 52.037 -0.605 0.000 0.628 148 A CB -1.546 17.269 19.000 -0.309 0.000 0.814 148 A HN 0.124 nan 8.150 nan 0.000 0.444 149 I N -1.311 119.174 120.570 -0.142 0.000 2.233 149 I HA -0.187 3.964 4.170 -0.032 0.000 0.243 149 I C 2.678 178.796 176.117 0.003 0.000 1.093 149 I CA 1.396 62.665 61.300 -0.052 0.000 1.380 149 I CB -0.324 37.613 38.000 -0.106 0.000 1.067 149 I HN 0.326 nan 8.210 nan 0.000 0.413 150 R N 1.266 121.738 120.500 -0.047 0.000 2.091 150 R HA -0.194 4.127 4.340 -0.032 0.000 0.238 150 R C 2.339 178.684 176.300 0.075 0.000 1.136 150 R CA 1.681 57.798 56.100 0.028 0.000 0.959 150 R CB -0.223 30.061 30.300 -0.027 0.000 0.856 150 R HN 0.374 nan 8.270 nan 0.000 0.437 151 A N 1.024 123.847 122.820 0.007 0.000 1.873 151 A HA -0.115 4.185 4.320 -0.032 0.000 0.215 151 A C 2.205 179.868 177.584 0.132 0.000 1.186 151 A CA 1.062 53.132 52.037 0.054 0.000 0.616 151 A CB -0.536 18.490 19.000 0.043 0.000 0.823 151 A HN 0.328 nan 8.150 nan 0.000 0.442 152 L N -1.827 119.492 121.223 0.160 0.000 2.012 152 L HA -0.240 4.081 4.340 -0.032 0.000 0.210 152 L C 2.610 179.665 176.870 0.310 0.000 1.073 152 L CA 1.701 56.692 54.840 0.253 0.000 0.748 152 L CB -0.476 41.734 42.059 0.251 0.000 0.891 152 L HN 0.771 nan 8.230 nan 0.000 0.431 153 W N 1.159 122.486 121.300 0.046 0.000 2.392 153 W HA -0.177 4.465 4.660 -0.029 0.000 0.279 153 W C 1.878 178.414 176.519 0.027 0.000 1.225 153 W CA 1.050 58.409 57.345 0.024 0.000 1.233 153 W CB 0.185 29.638 29.460 -0.012 0.000 1.122 153 W HN 0.276 nan 8.180 nan 0.000 0.561 154 E N -0.091 120.145 120.200 0.060 0.000 2.435 154 E HA -0.101 4.230 4.350 -0.032 0.000 0.195 154 E C -0.141 176.434 176.600 -0.042 0.000 1.029 154 E CA 0.178 56.539 56.400 -0.064 0.000 0.865 154 E CB -0.159 29.541 29.700 -0.001 0.000 0.833 154 E HN 0.141 nan 8.360 nan 0.000 0.510 155 D N 0.613 121.040 120.400 0.045 0.000 2.371 155 D HA -0.037 4.584 4.640 -0.032 0.000 0.256 155 D C 1.330 177.652 176.300 0.036 0.000 1.193 155 D CA 0.058 54.117 54.000 0.098 0.000 0.881 155 D CB 0.954 41.906 40.800 0.252 0.000 1.143 155 D HN -0.078 nan 8.370 nan 0.000 0.473 156 S N 2.206 117.921 115.700 0.024 0.000 2.442 156 S HA -0.115 4.335 4.470 -0.032 0.000 0.236 156 S C 1.988 176.597 174.600 0.015 0.000 1.007 156 S CA 0.943 59.137 58.200 -0.009 0.000 0.965 156 S CB -0.237 62.964 63.200 0.002 0.000 0.773 156 S HN 0.562 nan 8.310 nan 0.000 0.504 157 G N 1.244 110.082 108.800 0.062 0.000 2.464 157 G HA2 0.070 4.011 3.960 -0.032 0.000 0.217 157 G HA3 0.070 4.011 3.960 -0.032 0.000 0.217 157 G C 1.327 176.233 174.900 0.009 0.000 1.138 157 G CA 0.590 45.703 45.100 0.021 0.000 0.793 157 G HN 0.507 nan 8.290 nan 0.000 0.539 158 I N 0.649 121.259 120.570 0.068 0.000 2.500 158 I HA -0.037 4.114 4.170 -0.032 0.000 0.252 158 I C 2.609 178.802 176.117 0.126 0.000 1.142 158 I CA 0.675 62.045 61.300 0.117 0.000 1.451 158 I CB -0.742 37.393 38.000 0.224 0.000 1.093 158 I HN 0.173 nan 8.210 nan 0.000 0.430 159 Q N 0.652 120.450 119.800 -0.003 0.000 2.170 159 Q HA -0.147 4.174 4.340 -0.032 0.000 0.203 159 Q C 1.874 177.931 176.000 0.095 0.000 0.976 159 Q CA 1.215 56.987 55.803 -0.051 0.000 0.858 159 Q CB -0.523 28.101 28.738 -0.191 0.000 0.907 159 Q HN 0.642 nan 8.270 nan 0.000 0.433 160 N N 0.291 119.030 118.700 0.066 0.000 2.216 160 N HA -0.081 4.640 4.740 -0.032 0.000 0.183 160 N C 1.777 177.356 175.510 0.115 0.000 1.017 160 N CA 0.781 53.872 53.050 0.069 0.000 0.861 160 N CB -0.016 38.490 38.487 0.031 0.000 0.986 160 N HN 0.186 nan 8.380 nan 0.000 0.428 161 A N 0.862 123.768 122.820 0.143 0.000 1.877 161 A HA -0.211 4.090 4.320 -0.032 0.000 0.216 161 A C 1.994 179.811 177.584 0.389 0.000 1.186 161 A CA 1.117 53.288 52.037 0.224 0.000 0.620 161 A CB -1.033 18.040 19.000 0.121 0.000 0.822 161 A HN 0.442 nan 8.150 nan 0.000 0.443 162 Y N 1.608 122.070 120.300 0.270 0.000 2.081 162 Y HA -0.296 4.228 4.550 -0.043 0.000 0.280 162 Y C 1.831 177.811 175.900 0.133 0.000 1.163 162 Y CA 2.264 60.525 58.100 0.268 0.000 1.135 162 Y CB -0.408 38.227 38.460 0.293 0.000 0.970 162 Y HN 0.394 nan 8.280 nan 0.000 0.498 163 D N -0.045 120.352 120.400 -0.005 0.000 2.228 163 D HA -0.175 4.446 4.640 -0.032 0.000 0.203 163 D C 1.417 177.622 176.300 -0.159 0.000 0.988 163 D CA 1.450 55.384 54.000 -0.110 0.000 0.864 163 D CB -0.289 40.519 40.800 0.013 0.000 0.928 163 D HN 0.459 nan 8.370 nan 0.000 0.469 164 R N 0.593 121.040 120.500 -0.088 0.000 2.586 164 R HA 0.180 4.501 4.340 -0.032 0.000 0.306 164 R C 1.736 177.822 176.300 -0.356 0.000 1.079 164 R CA -0.213 55.828 56.100 -0.100 0.000 1.083 164 R CB 0.292 30.626 30.300 0.057 0.000 1.306 164 R HN 0.214 nan 8.270 nan 0.000 0.567 165 R N 1.444 121.567 120.500 -0.629 0.000 2.170 165 R HA -0.221 4.100 4.340 -0.032 0.000 0.242 165 R C 1.610 177.314 176.300 -0.995 0.000 1.145 165 R CA 1.668 57.001 56.100 -1.278 0.000 0.984 165 R CB -0.475 29.352 30.300 -0.790 0.000 0.869 165 R HN 0.264 nan 8.270 nan 0.000 0.455 166 R N 1.296 121.477 120.500 -0.532 0.000 2.293 166 R HA -0.081 4.240 4.340 -0.032 0.000 0.219 166 R C 0.831 176.984 176.300 -0.245 0.000 1.091 166 R CA 1.635 57.533 56.100 -0.336 0.000 1.004 166 R CB -0.185 29.977 30.300 -0.230 0.000 0.865 166 R HN 0.488 nan 8.270 nan 0.000 0.469 167 E N 0.333 120.367 120.200 -0.277 0.000 2.385 167 E HA 0.060 4.391 4.350 -0.032 0.000 0.194 167 E C 0.167 176.828 176.600 0.102 0.000 1.013 167 E CA 0.482 56.866 56.400 -0.027 0.000 0.866 167 E CB 0.096 29.858 29.700 0.103 0.000 0.832 167 E HN 0.441 nan 8.360 nan 0.000 0.500 168 F N -1.182 118.759 119.950 -0.016 0.000 3.233 168 F HA 0.520 5.029 4.527 -0.029 0.000 0.324 168 F C -0.512 175.285 175.800 -0.005 0.000 1.443 168 F CA -1.346 56.650 58.000 -0.007 0.000 1.043 168 F CB 0.674 39.671 39.000 -0.005 0.000 1.662 168 F HN -0.429 nan 8.300 nan 0.000 0.447 169 Q N 1.723 121.707 119.800 0.308 0.000 2.320 169 Q HA 0.613 4.934 4.340 -0.032 0.000 0.268 169 Q C -1.803 174.305 176.000 0.181 0.000 1.023 169 Q CA -0.337 55.547 55.803 0.136 0.000 0.744 169 Q CB 2.207 31.015 28.738 0.116 0.000 1.246 169 Q HN 0.677 nan 8.270 nan 0.000 0.462 170 L N 0.483 121.747 121.223 0.069 0.000 2.466 170 L HA 0.746 5.067 4.340 -0.032 0.000 0.258 170 L C -0.624 176.284 176.870 0.063 0.000 0.973 170 L CA -0.285 54.626 54.840 0.118 0.000 0.826 170 L CB 2.355 44.542 42.059 0.213 0.000 1.372 170 L HN 0.555 nan 8.230 nan 0.000 0.409 171 G N 1.708 110.564 108.800 0.093 0.000 2.356 171 G HA2 0.427 4.368 3.960 -0.032 0.000 0.298 171 G HA3 0.427 4.368 3.960 -0.032 0.000 0.298 171 G C 0.365 175.335 174.900 0.115 0.000 1.145 171 G CA -0.291 44.854 45.100 0.075 0.000 0.850 171 G HN 0.707 nan 8.290 nan 0.000 0.487 172 E N 1.897 122.150 120.200 0.090 0.000 2.209 172 E HA -0.192 4.138 4.350 -0.032 0.000 0.196 172 E C 2.414 179.091 176.600 0.127 0.000 0.993 172 E CA 1.362 57.852 56.400 0.150 0.000 0.819 172 E CB -0.575 29.177 29.700 0.088 0.000 0.745 172 E HN 0.498 nan 8.360 nan 0.000 0.477 173 S N 1.758 117.502 115.700 0.073 0.000 2.419 173 S HA -0.151 4.300 4.470 -0.032 0.000 0.233 173 S C 2.387 177.059 174.600 0.120 0.000 1.016 173 S CA 1.304 59.530 58.200 0.043 0.000 0.974 173 S CB -1.056 62.176 63.200 0.053 0.000 0.786 173 S HN 0.339 nan 8.310 nan 0.000 0.492 174 V N 1.558 121.554 119.914 0.137 0.000 2.332 174 V HA -0.222 3.879 4.120 -0.032 0.000 0.248 174 V C 2.376 178.393 176.094 -0.128 0.000 1.055 174 V CA 2.151 64.498 62.300 0.079 0.000 1.038 174 V CB -1.105 30.731 31.823 0.022 0.000 0.651 174 V HN 0.511 nan 8.190 nan 0.000 0.450 175 K N -0.274 120.022 120.400 -0.173 0.000 2.063 175 K HA -0.276 4.025 4.320 -0.032 0.000 0.208 175 K C 2.247 178.746 176.600 -0.168 0.000 1.048 175 K CA 2.057 58.157 56.287 -0.313 0.000 0.928 175 K CB -0.648 31.715 32.500 -0.227 0.000 0.713 175 K HN 0.647 nan 8.250 nan 0.000 0.442 176 Y N 0.544 120.712 120.300 -0.219 0.000 2.081 176 Y HA -0.255 4.289 4.550 -0.010 0.000 0.280 176 Y C 1.615 177.323 175.900 -0.320 0.000 1.163 176 Y CA 2.121 60.041 58.100 -0.300 0.000 1.135 176 Y CB -0.552 37.619 38.460 -0.481 0.000 0.970 176 Y HN 0.077 nan 8.280 nan 0.000 0.498 177 F N -0.422 119.411 119.950 -0.195 0.000 2.186 177 F HA -0.180 4.321 4.527 -0.042 0.000 0.299 177 F C 2.242 177.832 175.800 -0.350 0.000 1.090 177 F CA 0.918 58.751 58.000 -0.278 0.000 1.307 177 F CB -0.381 38.560 39.000 -0.098 0.000 1.019 177 F HN 0.045 nan 8.300 nan 0.000 0.489 178 L N -0.252 120.775 121.223 -0.327 0.000 2.083 178 L HA -0.223 4.097 4.340 -0.032 0.000 0.209 178 L C 1.583 178.207 176.870 -0.411 0.000 1.083 178 L CA 1.092 55.517 54.840 -0.692 0.000 0.752 178 L CB -0.532 40.450 42.059 -1.796 0.000 0.899 178 L HN 0.044 nan 8.230 nan 0.000 0.433 179 D N -0.396 119.887 120.400 -0.196 0.000 2.371 179 D HA -0.080 4.541 4.640 -0.032 0.000 0.221 179 D C 1.015 177.256 176.300 -0.099 0.000 0.986 179 D CA 0.728 54.740 54.000 0.021 0.000 0.899 179 D CB -0.066 40.753 40.800 0.031 0.000 0.902 179 D HN 0.280 nan 8.370 nan 0.000 0.530 180 N N 0.096 118.678 118.700 -0.198 0.000 2.282 180 N HA 0.137 4.858 4.740 -0.032 0.000 0.240 180 N C 1.488 176.929 175.510 -0.115 0.000 1.182 180 N CA -0.062 52.875 53.050 -0.188 0.000 0.874 180 N CB 0.945 39.232 38.487 -0.333 0.000 1.126 180 N HN 0.163 nan 8.380 nan 0.000 0.516 181 L N 0.163 121.346 121.223 -0.067 0.000 2.127 181 L HA -0.180 4.141 4.340 -0.032 0.000 0.211 181 L C 1.405 178.255 176.870 -0.032 0.000 1.089 181 L CA 1.219 56.044 54.840 -0.024 0.000 0.757 181 L CB -0.159 41.893 42.059 -0.011 0.000 0.899 181 L HN -0.033 nan 8.230 nan 0.000 0.434 182 D N 0.135 120.514 120.400 -0.035 0.000 2.263 182 D HA -0.176 4.445 4.640 -0.032 0.000 0.208 182 D C 2.054 178.331 176.300 -0.039 0.000 0.971 182 D CA 1.081 55.065 54.000 -0.027 0.000 0.867 182 D CB 0.071 40.861 40.800 -0.016 0.000 0.929 182 D HN 0.493 nan 8.370 nan 0.000 0.492 183 K N -0.207 120.141 120.400 -0.086 0.000 2.334 183 K HA 0.111 4.412 4.320 -0.032 0.000 0.195 183 K C 1.612 178.014 176.600 -0.329 0.000 1.045 183 K CA 0.265 56.489 56.287 -0.106 0.000 1.004 183 K CB 0.032 32.496 32.500 -0.060 0.000 0.837 183 K HN 0.094 nan 8.250 nan 0.000 0.510 184 L N 0.819 121.780 121.223 -0.436 0.000 2.446 184 L HA 0.182 4.502 4.340 -0.032 0.000 0.219 184 L C 2.321 179.184 176.870 -0.011 0.000 1.116 184 L CA 0.733 55.159 54.840 -0.690 0.000 0.844 184 L CB -0.279 41.568 42.059 -0.354 0.000 0.970 184 L HN 0.430 nan 8.230 nan 0.000 0.457 185 G N 0.836 109.660 108.800 0.039 0.000 2.421 185 G HA2 -0.073 3.868 3.960 -0.032 0.000 0.217 185 G HA3 -0.073 3.868 3.960 -0.032 0.000 0.217 185 G C 0.905 175.865 174.900 0.101 0.000 1.143 185 G CA 0.419 45.575 45.100 0.092 0.000 0.784 185 G HN 0.209 nan 8.290 nan 0.000 0.541 186 V N -0.866 119.102 119.914 0.090 0.000 2.644 186 V HA 0.154 4.255 4.120 -0.032 0.000 0.305 186 V C -1.030 175.170 176.094 0.177 0.000 1.053 186 V CA -1.065 61.305 62.300 0.117 0.000 1.186 186 V CB 0.988 32.886 31.823 0.125 0.000 0.895 186 V HN 0.012 nan 8.190 nan 0.000 0.490 187 P HA -0.072 nan 4.420 nan 0.000 0.218 187 P C 0.693 178.086 177.300 0.155 0.000 1.148 187 P CA 1.438 64.622 63.100 0.141 0.000 0.822 187 P CB 0.089 31.844 31.700 0.091 0.000 0.784 188 D N -2.119 118.365 120.400 0.139 0.000 2.395 188 D HA 0.004 4.625 4.640 -0.032 0.000 0.226 188 D C 0.076 176.462 176.300 0.143 0.000 1.146 188 D CA -0.332 53.736 54.000 0.113 0.000 0.830 188 D CB -0.621 40.225 40.800 0.077 0.000 0.958 188 D HN 0.287 nan 8.370 nan 0.000 0.501 189 Y N 1.566 121.906 120.300 0.066 0.000 2.802 189 Y HA -0.012 4.515 4.550 -0.037 0.000 0.333 189 Y C -0.128 175.769 175.900 -0.005 0.000 1.244 189 Y CA 0.327 58.455 58.100 0.047 0.000 1.558 189 Y CB 0.114 38.629 38.460 0.092 0.000 1.233 189 Y HN -0.075 nan 8.280 nan 0.000 0.547 190 I N 9.784 130.073 120.570 -0.467 0.000 2.439 190 I HA 0.258 4.408 4.170 -0.032 0.000 0.283 190 I C -2.306 173.421 176.117 -0.649 0.000 1.023 190 I CA -2.411 58.552 61.300 -0.561 0.000 1.100 190 I CB 1.707 39.581 38.000 -0.211 0.000 1.238 190 I HN 0.547 nan 8.210 nan 0.000 0.445 191 P HA -0.032 nan 4.420 nan 0.000 0.258 191 P C 0.010 177.226 177.300 -0.141 0.000 1.172 191 P CA 0.213 63.088 63.100 -0.375 0.000 0.762 191 P CB 0.368 31.879 31.700 -0.314 0.000 0.764 192 S N 2.472 118.176 115.700 0.007 0.000 2.617 192 S HA 0.015 4.466 4.470 -0.032 0.000 0.259 192 S C 1.408 175.957 174.600 -0.084 0.000 1.301 192 S CA -0.268 57.927 58.200 -0.008 0.000 0.984 192 S CB 0.515 63.749 63.200 0.056 0.000 0.954 192 S HN 0.547 nan 8.310 nan 0.000 0.572 193 Q N -0.299 119.445 119.800 -0.093 0.000 2.170 193 Q HA -0.198 4.123 4.340 -0.032 0.000 0.203 193 Q C 2.167 178.048 176.000 -0.198 0.000 0.976 193 Q CA 1.640 57.346 55.803 -0.161 0.000 0.858 193 Q CB -0.261 28.419 28.738 -0.097 0.000 0.907 193 Q HN 0.811 nan 8.270 nan 0.000 0.433 194 Q N 0.714 120.438 119.800 -0.127 0.000 2.084 194 Q HA -0.167 4.153 4.340 -0.032 0.000 0.202 194 Q C 1.182 177.061 176.000 -0.202 0.000 0.978 194 Q CA 2.057 57.760 55.803 -0.167 0.000 0.844 194 Q CB -0.066 28.616 28.738 -0.093 0.000 0.898 194 Q HN 0.479 nan 8.270 nan 0.000 0.426 195 D N -0.542 119.842 120.400 -0.026 0.000 2.178 195 D HA -0.122 4.499 4.640 -0.032 0.000 0.202 195 D C 1.680 177.972 176.300 -0.014 0.000 0.974 195 D CA 0.678 54.791 54.000 0.188 0.000 0.841 195 D CB -0.094 40.956 40.800 0.417 0.000 0.953 195 D HN 0.260 nan 8.370 nan 0.000 0.478 196 I N 0.731 121.100 120.570 -0.335 0.000 2.226 196 I HA -0.188 3.963 4.170 -0.032 0.000 0.245 196 I C 2.346 178.043 176.117 -0.701 0.000 1.100 196 I CA 0.830 61.635 61.300 -0.825 0.000 1.374 196 I CB -0.238 37.085 38.000 -1.128 0.000 1.057 196 I HN -0.032 nan 8.210 nan 0.000 0.413 197 L N -1.063 119.877 121.223 -0.471 0.000 2.156 197 L HA -0.149 4.171 4.340 -0.032 0.000 0.208 197 L C 2.224 178.933 176.870 -0.270 0.000 1.095 197 L CA 0.939 55.564 54.840 -0.359 0.000 0.770 197 L CB -0.376 41.503 42.059 -0.300 0.000 0.914 197 L HN 0.217 nan 8.230 nan 0.000 0.439 198 L N -0.450 120.618 121.223 -0.257 0.000 2.307 198 L HA 0.137 4.458 4.340 -0.032 0.000 0.211 198 L C 1.505 178.437 176.870 0.102 0.000 1.099 198 L CA -0.297 54.421 54.840 -0.204 0.000 0.816 198 L CB -0.317 41.380 42.059 -0.602 0.000 0.952 198 L HN 0.109 nan 8.230 nan 0.000 0.455 199 A N 0.891 123.815 122.820 0.173 0.000 2.587 199 A HA 0.056 4.357 4.320 -0.032 0.000 0.233 199 A C 0.339 177.978 177.584 0.092 0.000 1.049 199 A CA 0.311 52.443 52.037 0.158 0.000 0.754 199 A CB -0.050 18.978 19.000 0.046 0.000 0.977 199 A HN 0.281 nan 8.150 nan 0.000 0.509 200 R N 1.019 121.574 120.500 0.091 0.000 2.337 200 R HA 0.538 4.859 4.340 -0.032 0.000 0.319 200 R C -0.594 175.730 176.300 0.041 0.000 0.954 200 R CA -0.212 55.923 56.100 0.060 0.000 0.840 200 R CB 0.582 30.924 30.300 0.069 0.000 1.164 200 R HN 0.733 nan 8.270 nan 0.000 0.472 201 R N 5.110 125.632 120.500 0.036 0.000 2.468 201 R HA 0.474 4.795 4.340 -0.032 0.000 0.302 201 R C -2.395 173.914 176.300 0.015 0.000 1.041 201 R CA -1.807 54.306 56.100 0.022 0.000 0.899 201 R CB 1.316 31.626 30.300 0.016 0.000 1.167 201 R HN 0.500 nan 8.270 nan 0.000 0.483 202 P HA 0.007 nan 4.420 nan 0.000 0.261 202 P C -0.849 176.465 177.300 0.024 0.000 1.183 202 P CA 0.291 63.407 63.100 0.028 0.000 0.761 202 P CB 0.874 32.597 31.700 0.038 0.000 0.785 203 T N 4.390 118.955 114.554 0.018 0.000 2.889 203 T HA 0.314 4.645 4.350 -0.032 0.000 0.291 203 T C 0.073 174.825 174.700 0.087 0.000 0.995 203 T CA -0.388 61.717 62.100 0.007 0.000 1.092 203 T CB 0.548 69.383 68.868 -0.056 0.000 0.954 203 T HN 0.248 nan 8.240 nan 0.000 0.506 204 K N 1.694 122.186 120.400 0.152 0.000 2.427 204 K HA 0.618 4.919 4.320 -0.032 0.000 0.252 204 K C 0.278 177.037 176.600 0.265 0.000 0.931 204 K CA -0.717 55.675 56.287 0.175 0.000 0.793 204 K CB 2.324 34.899 32.500 0.124 0.000 1.211 204 K HN 0.931 nan 8.250 nan 0.000 0.426 205 G N 1.932 110.858 108.800 0.210 0.000 2.660 205 G HA2 -0.205 3.736 3.960 -0.032 0.000 0.215 205 G HA3 -0.205 3.736 3.960 -0.032 0.000 0.215 205 G C -0.798 174.240 174.900 0.230 0.000 1.345 205 G CA -0.911 44.287 45.100 0.164 0.000 0.877 205 G HN 0.498 nan 8.290 nan 0.000 0.549 206 I N 1.587 122.215 120.570 0.098 0.000 2.404 206 I HA 0.474 4.625 4.170 -0.032 0.000 0.293 206 I C 0.037 176.161 176.117 0.013 0.000 0.992 206 I CA -0.724 60.661 61.300 0.141 0.000 1.149 206 I CB 1.754 39.806 38.000 0.088 0.000 1.315 206 I HN 0.504 nan 8.210 nan 0.000 0.446 207 H N 4.977 124.086 119.070 0.064 0.000 2.600 207 H HA 0.491 5.034 4.556 -0.022 0.000 0.357 207 H C -1.137 174.247 175.328 0.092 0.000 1.106 207 H CA -0.869 55.221 56.048 0.070 0.000 1.193 207 H CB 2.358 32.154 29.762 0.056 0.000 1.594 207 H HN 0.534 nan 8.280 nan 0.000 0.526 208 E N 1.751 122.081 120.200 0.217 0.000 2.199 208 E HA 0.184 4.515 4.350 -0.032 0.000 0.269 208 E C -1.494 175.277 176.600 0.285 0.000 0.899 208 E CA -0.820 55.705 56.400 0.209 0.000 0.772 208 E CB 2.538 32.326 29.700 0.147 0.000 1.155 208 E HN 0.386 nan 8.360 nan 0.000 0.408 209 Y N 2.871 123.253 120.300 0.137 0.000 2.363 209 Y HA 0.211 4.745 4.550 -0.028 0.000 0.325 209 Y C -1.304 174.759 175.900 0.271 0.000 0.984 209 Y CA -1.232 56.949 58.100 0.135 0.000 1.248 209 Y CB 0.760 39.246 38.460 0.044 0.000 1.116 209 Y HN 0.431 nan 8.280 nan 0.000 0.470 210 D N 7.230 127.578 120.400 -0.087 0.000 2.225 210 D HA 0.332 4.953 4.640 -0.032 0.000 0.248 210 D C -0.480 175.725 176.300 -0.158 0.000 1.096 210 D CA 0.549 54.519 54.000 -0.049 0.000 0.863 210 D CB 1.164 41.952 40.800 -0.021 0.000 1.156 210 D HN 0.400 nan 8.370 nan 0.000 0.450 211 F N -1.087 118.685 119.950 -0.297 0.000 2.869 211 F HA 0.647 5.158 4.527 -0.026 0.000 0.325 211 F C -0.821 174.977 175.800 -0.003 0.000 1.184 211 F CA -1.259 56.598 58.000 -0.240 0.000 0.951 211 F CB 1.288 40.083 39.000 -0.340 0.000 1.421 211 F HN 0.046 nan 8.300 nan 0.000 0.501 212 E N 0.363 120.582 120.200 0.031 0.000 2.340 212 E HA 0.682 5.013 4.350 -0.032 0.000 0.273 212 E C -1.560 175.046 176.600 0.009 0.000 0.891 212 E CA -0.792 55.598 56.400 -0.016 0.000 0.757 212 E CB 3.226 32.924 29.700 -0.004 0.000 1.231 212 E HN 0.627 nan 8.360 nan 0.000 0.439 213 I N 2.639 123.216 120.570 0.012 0.000 2.649 213 I HA 0.205 4.356 4.170 -0.032 0.000 0.275 213 I C -1.021 175.093 176.117 -0.005 0.000 1.153 213 I CA -0.511 60.745 61.300 -0.073 0.000 1.069 213 I CB 0.693 38.530 38.000 -0.272 0.000 1.227 213 I HN 0.475 nan 8.210 nan 0.000 0.505 214 K N 4.571 124.965 120.400 -0.012 0.000 4.278 214 K HA -0.192 4.109 4.320 -0.032 0.000 0.306 214 K C 0.466 177.054 176.600 -0.020 0.000 1.041 214 K CA 0.153 56.433 56.287 -0.012 0.000 0.957 214 K CB -0.975 31.516 32.500 -0.016 0.000 1.522 214 K HN 0.816 nan 8.250 nan 0.000 0.437 215 N N -2.449 116.235 118.700 -0.026 0.000 2.932 215 N HA -0.209 4.512 4.740 -0.032 0.000 0.227 215 N C -0.003 175.458 175.510 -0.081 0.000 0.854 215 N CA 1.734 54.757 53.050 -0.046 0.000 1.064 215 N CB -0.772 37.689 38.487 -0.042 0.000 1.029 215 N HN 0.277 nan 8.380 nan 0.000 0.619 216 V N 2.436 122.299 119.914 -0.084 0.000 2.470 216 V HA 0.245 4.346 4.120 -0.032 0.000 0.276 216 V C -2.025 173.902 176.094 -0.279 0.000 1.040 216 V CA -0.789 61.389 62.300 -0.204 0.000 1.008 216 V CB 1.126 32.835 31.823 -0.189 0.000 0.990 216 V HN -0.025 nan 8.190 nan 0.000 0.477 217 P HA 0.445 nan 4.420 nan 0.000 0.287 217 P C -1.005 175.957 177.300 -0.564 0.000 1.294 217 P CA -0.126 62.775 63.100 -0.332 0.000 0.776 217 P CB 0.330 31.892 31.700 -0.230 0.000 0.889 218 F N 2.466 122.168 119.950 -0.414 0.000 2.507 218 F HA 0.469 4.979 4.527 -0.029 0.000 0.325 218 F C 0.793 176.425 175.800 -0.279 0.000 1.116 218 F CA -0.599 57.112 58.000 -0.481 0.000 0.930 218 F CB 2.339 40.681 39.000 -1.095 0.000 1.146 218 F HN 0.047 nan 8.300 nan 0.000 0.447 219 K N 5.252 125.705 120.400 0.089 0.000 2.425 219 K HA 0.530 4.831 4.320 -0.032 0.000 0.259 219 K C -1.391 175.356 176.600 0.245 0.000 0.978 219 K CA -0.524 55.850 56.287 0.144 0.000 0.883 219 K CB 1.174 33.719 32.500 0.075 0.000 1.110 219 K HN 0.805 nan 8.250 nan 0.000 0.436 220 M N 5.140 124.943 119.600 0.340 0.000 2.149 220 M HA 0.244 4.705 4.480 -0.032 0.000 0.342 220 M C -1.205 175.231 176.300 0.226 0.000 1.068 220 M CA -0.879 54.612 55.300 0.319 0.000 0.991 220 M CB 1.446 34.289 32.600 0.406 0.000 1.596 220 M HN 0.278 nan 8.290 nan 0.000 0.439 221 V N 4.020 124.027 119.914 0.155 0.000 2.383 221 V HA 0.274 4.374 4.120 -0.032 0.000 0.275 221 V C -0.456 175.677 176.094 0.066 0.000 1.036 221 V CA -0.572 61.797 62.300 0.115 0.000 0.889 221 V CB 1.259 33.133 31.823 0.085 0.000 0.985 221 V HN 0.664 nan 8.190 nan 0.000 0.459 222 D N 3.995 124.449 120.400 0.090 0.000 2.303 222 D HA 0.578 5.199 4.640 -0.032 0.000 0.236 222 D C -0.332 176.005 176.300 0.061 0.000 1.068 222 D CA -0.054 53.967 54.000 0.035 0.000 0.830 222 D CB 1.865 42.667 40.800 0.004 0.000 1.109 222 D HN 0.451 nan 8.370 nan 0.000 0.496 223 V N 0.767 120.679 119.914 -0.004 0.000 3.158 223 V HA 0.965 5.066 4.120 -0.032 0.000 0.315 223 V C 0.655 176.845 176.094 0.160 0.000 1.148 223 V CA -1.012 61.341 62.300 0.088 0.000 1.042 223 V CB 1.277 33.080 31.823 -0.033 0.000 1.101 223 V HN 0.463 nan 8.190 nan 0.000 0.448 224 G N -0.453 108.523 108.800 0.293 0.000 2.420 224 G HA2 0.509 4.450 3.960 -0.032 0.000 0.284 224 G HA3 0.509 4.450 3.960 -0.032 0.000 0.284 224 G C 0.657 175.804 174.900 0.411 0.000 1.177 224 G CA -0.083 45.175 45.100 0.264 0.000 0.841 224 G HN 1.448 nan 8.290 nan 0.000 0.527 225 G N -0.102 108.865 108.800 0.279 0.000 2.921 225 G HA2 0.168 4.109 3.960 -0.032 0.000 0.213 225 G HA3 0.168 4.109 3.960 -0.032 0.000 0.213 225 G C 0.719 175.703 174.900 0.140 0.000 1.143 225 G CA -0.091 45.190 45.100 0.302 0.000 0.764 225 G HN 0.528 nan 8.290 nan 0.000 0.542 226 Q N 0.105 119.962 119.800 0.096 0.000 2.474 226 Q HA 0.295 4.616 4.340 -0.032 0.000 0.256 226 Q C 1.585 177.577 176.000 -0.013 0.000 1.048 226 Q CA 0.112 55.943 55.803 0.045 0.000 0.922 226 Q CB 0.603 29.369 28.738 0.048 0.000 1.288 226 Q HN 0.207 nan 8.270 nan 0.000 0.484 227 R N 0.214 120.702 120.500 -0.020 0.000 2.127 227 R HA -0.176 4.144 4.340 -0.032 0.000 0.238 227 R C 1.943 178.206 176.300 -0.061 0.000 1.134 227 R CA 1.601 57.667 56.100 -0.056 0.000 0.975 227 R CB -0.307 29.982 30.300 -0.019 0.000 0.865 227 R HN 0.795 nan 8.270 nan 0.000 0.447 228 S N 0.509 116.197 115.700 -0.020 0.000 2.406 228 S HA -0.043 4.408 4.470 -0.032 0.000 0.228 228 S C 1.642 176.241 174.600 -0.002 0.000 1.020 228 S CA 0.577 58.773 58.200 -0.006 0.000 0.965 228 S CB 0.100 63.309 63.200 0.015 0.000 0.798 228 S HN 0.169 nan 8.310 nan 0.000 0.488 229 E N 1.757 121.960 120.200 0.006 0.000 2.216 229 E HA 0.071 4.402 4.350 -0.032 0.000 0.192 229 E C 2.151 178.732 176.600 -0.032 0.000 0.988 229 E CA 0.421 56.855 56.400 0.058 0.000 0.834 229 E CB -0.289 29.497 29.700 0.143 0.000 0.772 229 E HN 0.603 nan 8.360 nan 0.000 0.479 230 R N 0.919 121.221 120.500 -0.331 0.000 2.159 230 R HA -0.071 4.250 4.340 -0.032 0.000 0.237 230 R C 2.055 178.146 176.300 -0.348 0.000 1.131 230 R CA 0.969 56.494 56.100 -0.958 0.000 0.982 230 R CB -0.128 29.586 30.300 -0.977 0.000 0.868 230 R HN 0.091 nan 8.270 nan 0.000 0.453 231 K N 0.244 120.622 120.400 -0.038 0.000 2.442 231 K HA -0.099 4.202 4.320 -0.032 0.000 0.198 231 K C 1.674 178.429 176.600 0.258 0.000 1.044 231 K CA 0.842 57.226 56.287 0.162 0.000 0.948 231 K CB 0.057 32.587 32.500 0.049 0.000 0.762 231 K HN 0.229 nan 8.250 nan 0.000 0.472 232 R N -0.750 119.874 120.500 0.208 0.000 2.237 232 R HA 0.006 4.327 4.340 -0.032 0.000 0.195 232 R C 1.504 177.980 176.300 0.292 0.000 0.956 232 R CA 0.144 56.392 56.100 0.245 0.000 1.029 232 R CB 0.019 30.445 30.300 0.210 0.000 0.972 232 R HN 0.198 nan 8.270 nan 0.000 0.493 233 W N 1.356 122.602 121.300 -0.090 0.000 2.290 233 W HA -0.201 4.434 4.660 -0.042 0.000 0.318 233 W C 1.780 177.816 176.519 -0.805 0.000 1.248 233 W CA 0.964 58.097 57.345 -0.353 0.000 1.263 233 W CB -1.287 27.914 29.460 -0.431 0.000 1.147 233 W HN 0.013 nan 8.180 nan 0.000 0.494 234 F N 0.228 119.837 119.950 -0.569 0.000 2.346 234 F HA -0.185 4.325 4.527 -0.029 0.000 0.301 234 F C 1.786 177.352 175.800 -0.391 0.000 1.070 234 F CA 1.409 58.880 58.000 -0.882 0.000 1.407 234 F CB -1.459 37.300 39.000 -0.403 0.000 1.072 234 F HN 0.044 nan 8.300 nan 0.000 0.543 235 E N -0.617 119.579 120.200 -0.007 0.000 2.494 235 E HA -0.012 4.318 4.350 -0.032 0.000 0.193 235 E C 0.972 177.616 176.600 0.073 0.000 1.074 235 E CA 0.605 57.038 56.400 0.055 0.000 0.867 235 E CB -0.220 29.526 29.700 0.076 0.000 0.924 235 E HN 0.590 nan 8.360 nan 0.000 0.502 236 C N -2.689 116.661 119.300 0.083 0.000 3.596 236 C HA 0.363 4.804 4.460 -0.032 0.000 0.268 236 C C 1.385 176.598 174.990 0.370 0.000 1.912 236 C CA -0.758 58.367 59.018 0.179 0.000 1.721 236 C CB -1.620 26.204 27.740 0.140 0.000 3.328 236 C HN 0.285 nan 8.230 nan 0.000 0.500 237 F N 2.827 122.874 119.950 0.162 0.000 2.456 237 F HA 0.035 4.541 4.527 -0.036 0.000 0.298 237 F C 1.618 177.520 175.800 0.170 0.000 1.104 237 F CA 0.466 58.598 58.000 0.219 0.000 1.435 237 F CB 0.158 39.245 39.000 0.145 0.000 1.078 237 F HN 0.458 nan 8.300 nan 0.000 0.546 238 D N -0.377 120.196 120.400 0.289 0.000 2.304 238 D HA 0.003 4.623 4.640 -0.032 0.000 0.247 238 D C 0.426 176.808 176.300 0.136 0.000 1.089 238 D CA 0.103 54.205 54.000 0.170 0.000 0.910 238 D CB 1.598 42.471 40.800 0.122 0.000 1.199 238 D HN 0.015 nan 8.370 nan 0.000 0.426 239 S N -0.990 114.769 115.700 0.098 0.000 3.561 239 S HA -0.136 4.315 4.470 -0.032 0.000 0.318 239 S C 0.346 174.992 174.600 0.078 0.000 1.181 239 S CA 0.403 58.645 58.200 0.070 0.000 0.916 239 S CB -2.022 61.209 63.200 0.052 0.000 0.966 239 S HN 0.541 nan 8.310 nan 0.000 0.550 240 V N 1.425 121.409 119.914 0.117 0.000 2.649 240 V HA 0.211 4.312 4.120 -0.032 0.000 0.292 240 V C 1.634 177.767 176.094 0.066 0.000 1.055 240 V CA 0.558 62.922 62.300 0.107 0.000 1.023 240 V CB 1.538 33.458 31.823 0.163 0.000 0.992 240 V HN 0.588 nan 8.190 nan 0.000 0.480 241 T N 2.112 116.686 114.554 0.034 0.000 2.953 241 T HA 0.091 4.422 4.350 -0.032 0.000 0.247 241 T C 0.606 175.308 174.700 0.004 0.000 1.029 241 T CA 0.892 63.001 62.100 0.014 0.000 1.144 241 T CB 0.290 69.156 68.868 -0.003 0.000 0.870 241 T HN 0.632 nan 8.240 nan 0.000 0.446 242 S N -0.685 115.008 115.700 -0.011 0.000 2.565 242 S HA 0.651 5.102 4.470 -0.032 0.000 0.269 242 S C -2.126 172.403 174.600 -0.119 0.000 1.153 242 S CA -0.849 57.319 58.200 -0.053 0.000 0.835 242 S CB 0.997 64.189 63.200 -0.014 0.000 1.122 242 S HN 0.228 nan 8.310 nan 0.000 0.462 243 I N 3.016 123.473 120.570 -0.189 0.000 2.418 243 I HA 0.422 4.572 4.170 -0.032 0.000 0.287 243 I C -0.854 175.137 176.117 -0.210 0.000 1.008 243 I CA -0.527 60.624 61.300 -0.247 0.000 1.104 243 I CB 1.618 39.381 38.000 -0.394 0.000 1.264 243 I HN 0.473 nan 8.210 nan 0.000 0.438 244 L N 6.491 127.563 121.223 -0.251 0.000 2.257 244 L HA 0.373 4.693 4.340 -0.032 0.000 0.290 244 L C -0.793 175.876 176.870 -0.335 0.000 1.044 244 L CA -0.365 54.205 54.840 -0.450 0.000 0.810 244 L CB 0.850 42.586 42.059 -0.538 0.000 1.193 244 L HN 0.482 nan 8.230 nan 0.000 0.425 245 F N 4.778 124.490 119.950 -0.397 0.000 2.334 245 F HA 0.418 4.937 4.527 -0.013 0.000 0.367 245 F C -0.388 175.298 175.800 -0.189 0.000 1.115 245 F CA -0.605 57.278 58.000 -0.196 0.000 1.116 245 F CB 0.818 39.829 39.000 0.018 0.000 1.230 245 F HN 0.224 nan 8.300 nan 0.000 0.484 246 L N 6.138 127.086 121.223 -0.458 0.000 2.326 246 L HA 0.547 4.868 4.340 -0.032 0.000 0.278 246 L C -0.659 176.069 176.870 -0.237 0.000 1.092 246 L CA -0.316 54.381 54.840 -0.238 0.000 0.810 246 L CB 1.435 43.395 42.059 -0.165 0.000 1.153 246 L HN 0.314 nan 8.230 nan 0.000 0.439 247 V N 1.390 121.254 119.914 -0.083 0.000 2.623 247 V HA 0.337 4.438 4.120 -0.032 0.000 0.304 247 V C -0.332 175.770 176.094 0.013 0.000 1.054 247 V CA -0.799 61.496 62.300 -0.008 0.000 0.882 247 V CB 2.033 33.819 31.823 -0.062 0.000 1.002 247 V HN 0.724 nan 8.190 nan 0.000 0.424 248 S N 2.408 118.133 115.700 0.042 0.000 2.414 248 S HA 0.068 4.519 4.470 -0.032 0.000 0.290 248 S C 1.384 176.024 174.600 0.067 0.000 1.160 248 S CA 0.117 58.338 58.200 0.035 0.000 1.069 248 S CB 0.815 64.027 63.200 0.019 0.000 1.012 248 S HN 1.022 nan 8.310 nan 0.000 0.510 249 S N 2.195 117.941 115.700 0.077 0.000 2.474 249 S HA -0.118 4.333 4.470 -0.032 0.000 0.235 249 S C 1.716 176.400 174.600 0.139 0.000 0.997 249 S CA 0.793 59.069 58.200 0.127 0.000 0.949 249 S CB -0.337 62.952 63.200 0.149 0.000 0.766 249 S HN 0.744 nan 8.310 nan 0.000 0.517 250 S N 0.811 116.540 115.700 0.049 0.000 2.593 250 S HA 0.189 4.640 4.470 -0.032 0.000 0.217 250 S C 0.735 175.193 174.600 -0.237 0.000 0.966 250 S CA -0.395 57.772 58.200 -0.055 0.000 0.914 250 S CB -0.354 62.801 63.200 -0.074 0.000 0.776 250 S HN 0.600 nan 8.310 nan 0.000 0.523 251 E N 1.202 121.328 120.200 -0.123 0.000 2.349 251 E HA 0.152 4.483 4.350 -0.032 0.000 0.201 251 E C 0.246 176.758 176.600 -0.147 0.000 1.087 251 E CA -0.310 55.979 56.400 -0.185 0.000 1.128 251 E CB -0.209 29.448 29.700 -0.071 0.000 1.188 251 E HN 0.855 nan 8.360 nan 0.000 0.445 252 F N 0.719 120.641 119.950 -0.046 0.000 2.502 252 F HA -0.016 4.496 4.527 -0.025 0.000 0.298 252 F C 1.292 176.888 175.800 -0.340 0.000 1.111 252 F CA 0.417 58.417 58.000 0.002 0.000 1.445 252 F CB -0.077 38.965 39.000 0.071 0.000 1.081 252 F HN -0.078 nan 8.300 nan 0.000 0.558 253 D N -0.175 119.721 120.400 -0.840 0.000 2.424 253 D HA 0.105 4.726 4.640 -0.032 0.000 0.220 253 D C -0.125 175.877 176.300 -0.497 0.000 1.150 253 D CA -0.122 53.235 54.000 -1.071 0.000 0.831 253 D CB -0.317 39.899 40.800 -0.974 0.000 0.981 253 D HN 0.467 nan 8.370 nan 0.000 0.500 254 Q N -0.091 119.530 119.800 -0.299 0.000 2.399 254 Q HA 0.596 4.917 4.340 -0.032 0.000 0.276 254 Q C -0.413 175.560 176.000 -0.045 0.000 1.098 254 Q CA -1.232 54.478 55.803 -0.155 0.000 0.827 254 Q CB 3.156 31.797 28.738 -0.162 0.000 1.386 254 Q HN 0.119 nan 8.270 nan 0.000 0.443 255 V N -1.472 118.431 119.914 -0.020 0.000 2.994 255 V HA 0.580 4.680 4.120 -0.032 0.000 0.318 255 V C -0.156 175.952 176.094 0.022 0.000 1.085 255 V CA -1.213 61.099 62.300 0.021 0.000 0.998 255 V CB 0.926 32.769 31.823 0.033 0.000 1.063 255 V HN 0.677 nan 8.190 nan 0.000 0.447 256 L N 2.376 123.623 121.223 0.040 0.000 2.483 256 L HA 0.126 4.447 4.340 -0.032 0.000 0.275 256 L C 1.745 178.638 176.870 0.038 0.000 1.220 256 L CA -0.172 54.694 54.840 0.043 0.000 0.833 256 L CB 0.546 42.636 42.059 0.051 0.000 1.102 256 L HN 0.839 nan 8.230 nan 0.000 0.490 257 M N 1.043 120.666 119.600 0.040 0.000 2.349 257 M HA -0.079 4.382 4.480 -0.032 0.000 0.266 257 M C 1.500 177.824 176.300 0.041 0.000 1.076 257 M CA 1.582 56.907 55.300 0.042 0.000 1.126 257 M CB -0.467 32.159 32.600 0.043 0.000 1.392 257 M HN 0.636 nan 8.290 nan 0.000 0.440 258 E N 1.426 121.650 120.200 0.039 0.000 2.150 258 E HA -0.158 4.173 4.350 -0.032 0.000 0.193 258 E C 0.979 177.600 176.600 0.034 0.000 0.985 258 E CA 1.726 58.147 56.400 0.035 0.000 0.814 258 E CB -0.005 29.714 29.700 0.032 0.000 0.752 258 E HN 0.756 nan 8.360 nan 0.000 0.466 259 D N -2.559 117.863 120.400 0.036 0.000 2.460 259 D HA 0.057 4.677 4.640 -0.032 0.000 0.263 259 D C 0.107 176.429 176.300 0.036 0.000 1.209 259 D CA -0.198 53.822 54.000 0.034 0.000 0.818 259 D CB 0.144 40.964 40.800 0.033 0.000 1.239 259 D HN -0.104 nan 8.370 nan 0.000 0.530 260 R N 0.015 120.538 120.500 0.039 0.000 3.946 260 R HA -0.225 4.096 4.340 -0.032 0.000 0.329 260 R C 0.429 176.752 176.300 0.039 0.000 1.209 260 R CA 1.487 57.611 56.100 0.041 0.000 0.909 260 R CB -2.257 28.070 30.300 0.045 0.000 1.355 260 R HN 0.492 nan 8.270 nan 0.000 0.539 261 Q N -1.262 118.561 119.800 0.039 0.000 2.519 261 Q HA 0.109 4.430 4.340 -0.032 0.000 0.248 261 Q C -0.008 176.018 176.000 0.043 0.000 0.804 261 Q CA 0.254 56.080 55.803 0.038 0.000 0.979 261 Q CB 0.747 29.505 28.738 0.033 0.000 1.282 261 Q HN 0.154 nan 8.270 nan 0.000 0.558 262 T N 2.617 117.199 114.554 0.047 0.000 2.870 262 T HA 0.044 4.375 4.350 -0.032 0.000 0.300 262 T C 0.017 174.760 174.700 0.071 0.000 0.989 262 T CA -0.238 61.897 62.100 0.058 0.000 1.139 262 T CB 0.426 69.331 68.868 0.061 0.000 0.920 262 T HN 0.130 nan 8.240 nan 0.000 0.537 263 N N 2.498 121.249 118.700 0.085 0.000 2.454 263 N HA -0.006 4.715 4.740 -0.032 0.000 0.260 263 N C 1.340 176.936 175.510 0.143 0.000 1.218 263 N CA -0.072 53.046 53.050 0.114 0.000 0.904 263 N CB 0.535 39.100 38.487 0.131 0.000 1.065 263 N HN 0.511 nan 8.380 nan 0.000 0.462 264 R N 2.136 122.709 120.500 0.121 0.000 2.096 264 R HA -0.167 4.154 4.340 -0.032 0.000 0.235 264 R C 1.743 178.150 176.300 0.179 0.000 1.127 264 R CA 1.040 57.213 56.100 0.121 0.000 0.968 264 R CB -0.235 30.105 30.300 0.067 0.000 0.861 264 R HN 0.542 nan 8.270 nan 0.000 0.440 265 L N 0.671 122.040 121.223 0.244 0.000 2.072 265 L HA -0.080 4.241 4.340 -0.032 0.000 0.205 265 L C 1.926 178.929 176.870 0.222 0.000 1.079 265 L CA 1.905 56.897 54.840 0.253 0.000 0.752 265 L CB -0.687 41.534 42.059 0.270 0.000 0.906 265 L HN 0.012 nan 8.230 nan 0.000 0.436 266 T N -0.558 114.191 114.554 0.325 0.000 2.720 266 T HA -0.240 4.091 4.350 -0.032 0.000 0.268 266 T C 1.719 176.513 174.700 0.156 0.000 1.037 266 T CA 1.732 63.983 62.100 0.253 0.000 1.144 266 T CB -0.166 68.850 68.868 0.247 0.000 0.864 266 T HN 0.450 nan 8.240 nan 0.000 0.444 267 E N 0.949 121.247 120.200 0.163 0.000 2.072 267 E HA -0.081 4.250 4.350 -0.032 0.000 0.191 267 E C 2.349 179.071 176.600 0.204 0.000 0.985 267 E CA 1.315 57.807 56.400 0.154 0.000 0.801 267 E CB -0.269 29.514 29.700 0.138 0.000 0.750 267 E HN 0.331 nan 8.360 nan 0.000 0.452 268 S N 0.325 116.176 115.700 0.253 0.000 2.356 268 S HA -0.133 4.317 4.470 -0.032 0.000 0.223 268 S C 1.915 176.729 174.600 0.356 0.000 1.032 268 S CA 1.227 59.678 58.200 0.417 0.000 1.005 268 S CB -0.403 63.104 63.200 0.513 0.000 0.867 268 S HN 0.270 nan 8.310 nan 0.000 0.449 269 L N 1.813 123.054 121.223 0.031 0.000 2.043 269 L HA -0.206 4.115 4.340 -0.032 0.000 0.212 269 L C 2.190 179.069 176.870 0.016 0.000 1.075 269 L CA 1.117 55.807 54.840 -0.250 0.000 0.752 269 L CB -0.742 41.101 42.059 -0.359 0.000 0.891 269 L HN 0.304 nan 8.230 nan 0.000 0.432 270 N N -0.038 118.712 118.700 0.083 0.000 2.270 270 N HA -0.060 4.661 4.740 -0.032 0.000 0.181 270 N C 1.890 177.489 175.510 0.149 0.000 1.016 270 N CA 1.138 54.248 53.050 0.100 0.000 0.870 270 N CB -0.038 38.504 38.487 0.092 0.000 0.979 270 N HN 0.369 nan 8.380 nan 0.000 0.431 271 I N -0.110 120.607 120.570 0.245 0.000 2.233 271 I HA -0.212 3.939 4.170 -0.032 0.000 0.243 271 I C 2.049 178.337 176.117 0.284 0.000 1.093 271 I CA 0.695 62.193 61.300 0.330 0.000 1.380 271 I CB -0.255 38.066 38.000 0.534 0.000 1.067 271 I HN -0.060 nan 8.210 nan 0.000 0.413 272 F N 1.996 121.951 119.950 0.009 0.000 2.126 272 F HA -0.287 4.221 4.527 -0.031 0.000 0.299 272 F C 2.551 178.246 175.800 -0.176 0.000 1.096 272 F CA 2.140 59.880 58.000 -0.432 0.000 1.255 272 F CB -0.314 38.438 39.000 -0.413 0.000 0.997 272 F HN 0.096 nan 8.300 nan 0.000 0.479 273 E N -0.755 119.435 120.200 -0.017 0.000 2.085 273 E HA -0.219 4.111 4.350 -0.032 0.000 0.194 273 E C 1.888 178.436 176.600 -0.087 0.000 0.994 273 E CA 1.917 58.273 56.400 -0.073 0.000 0.801 273 E CB -0.244 29.461 29.700 0.010 0.000 0.743 273 E HN 0.407 nan 8.360 nan 0.000 0.453 274 T N 0.620 115.173 114.554 -0.001 0.000 2.951 274 T HA -0.004 4.327 4.350 -0.032 0.000 0.268 274 T C 1.804 176.538 174.700 0.057 0.000 1.073 274 T CA 0.779 62.913 62.100 0.056 0.000 1.134 274 T CB 0.017 68.966 68.868 0.135 0.000 0.884 274 T HN 0.186 nan 8.240 nan 0.000 0.479 275 I N 0.145 120.706 120.570 -0.014 0.000 2.429 275 I HA 0.013 4.163 4.170 -0.032 0.000 0.247 275 I C 2.328 178.352 176.117 -0.155 0.000 1.099 275 I CA 0.530 61.827 61.300 -0.007 0.000 1.422 275 I CB -0.046 37.964 38.000 0.016 0.000 1.112 275 I HN 0.032 nan 8.210 nan 0.000 0.430 276 V N 1.449 121.073 119.914 -0.484 0.000 3.305 276 V HA -0.091 4.010 4.120 -0.032 0.000 0.269 276 V C 1.129 177.092 176.094 -0.219 0.000 1.157 276 V CA 1.541 63.543 62.300 -0.497 0.000 1.157 276 V CB -0.662 30.606 31.823 -0.925 0.000 0.772 276 V HN 0.429 nan 8.190 nan 0.000 0.498 277 N N 0.708 119.326 118.700 -0.135 0.000 2.200 277 N HA 0.117 4.838 4.740 -0.032 0.000 0.224 277 N C 0.110 175.610 175.510 -0.017 0.000 1.179 277 N CA -0.036 52.977 53.050 -0.062 0.000 0.877 277 N CB 0.019 38.474 38.487 -0.053 0.000 1.072 277 N HN 0.373 nan 8.380 nan 0.000 0.519 278 N N 1.328 120.035 118.700 0.010 0.000 2.422 278 N HA 0.133 4.854 4.740 -0.032 0.000 0.264 278 N C 0.984 176.449 175.510 -0.075 0.000 1.063 278 N CA -0.031 53.008 53.050 -0.019 0.000 0.959 278 N CB 0.890 39.357 38.487 -0.033 0.000 1.087 278 N HN -0.030 nan 8.380 nan 0.000 0.483 279 R N 2.116 122.571 120.500 -0.074 0.000 2.241 279 R HA -0.027 4.294 4.340 -0.032 0.000 0.224 279 R C 1.469 177.689 176.300 -0.134 0.000 1.101 279 R CA 0.677 56.734 56.100 -0.072 0.000 0.995 279 R CB 0.032 30.305 30.300 -0.045 0.000 0.870 279 R HN 0.393 nan 8.270 nan 0.000 0.463 280 V N 0.018 119.762 119.914 -0.284 0.000 3.026 280 V HA -0.163 3.938 4.120 -0.032 0.000 0.265 280 V C 0.961 176.752 176.094 -0.506 0.000 1.121 280 V CA 1.520 63.556 62.300 -0.441 0.000 1.142 280 V CB -0.349 31.086 31.823 -0.646 0.000 0.730 280 V HN 0.302 nan 8.190 nan 0.000 0.503 281 F N -0.964 118.921 119.950 -0.108 0.000 2.688 281 F HA 0.088 4.598 4.527 -0.028 0.000 0.310 281 F C 2.243 177.992 175.800 -0.085 0.000 1.098 281 F CA 0.322 58.246 58.000 -0.127 0.000 1.228 281 F CB 0.213 39.094 39.000 -0.199 0.000 1.042 281 F HN 0.168 nan 8.300 nan 0.000 0.557 282 S N 0.114 115.854 115.700 0.066 0.000 2.402 282 S HA -0.226 4.225 4.470 -0.032 0.000 0.233 282 S C 1.019 175.644 174.600 0.041 0.000 1.030 282 S CA 1.577 59.798 58.200 0.035 0.000 1.003 282 S CB -0.395 62.809 63.200 0.006 0.000 0.813 282 S HN 0.299 nan 8.310 nan 0.000 0.477 283 N N 0.637 119.367 118.700 0.050 0.000 2.538 283 N HA 0.463 5.184 4.740 -0.032 0.000 0.291 283 N C -1.581 173.966 175.510 0.062 0.000 1.323 283 N CA -0.092 52.986 53.050 0.047 0.000 0.934 283 N CB 1.317 39.824 38.487 0.033 0.000 1.255 283 N HN 0.217 nan 8.380 nan 0.000 0.509 284 V N 0.578 120.537 119.914 0.076 0.000 2.577 284 V HA 0.375 4.475 4.120 -0.032 0.000 0.303 284 V C -0.126 175.988 176.094 0.033 0.000 1.042 284 V CA -1.103 61.233 62.300 0.060 0.000 0.872 284 V CB 1.888 33.774 31.823 0.104 0.000 0.998 284 V HN 0.341 nan 8.190 nan 0.000 0.423 285 S N 5.799 121.520 115.700 0.035 0.000 2.549 285 S HA 0.634 5.084 4.470 -0.032 0.000 0.279 285 S C -0.486 174.127 174.600 0.022 0.000 1.321 285 S CA -0.340 57.908 58.200 0.079 0.000 1.054 285 S CB 0.512 63.761 63.200 0.083 0.000 0.899 285 S HN 0.528 nan 8.310 nan 0.000 0.497 286 I N 2.711 123.326 120.570 0.075 0.000 2.410 286 I HA 0.380 4.531 4.170 -0.032 0.000 0.286 286 I C -1.092 175.098 176.117 0.121 0.000 1.009 286 I CA -0.770 60.539 61.300 0.015 0.000 1.111 286 I CB 1.416 39.386 38.000 -0.050 0.000 1.262 286 I HN 0.550 nan 8.210 nan 0.000 0.443 287 I N 6.822 127.396 120.570 0.007 0.000 2.378 287 I HA 0.307 4.457 4.170 -0.032 0.000 0.291 287 I C -0.417 175.595 176.117 -0.175 0.000 0.992 287 I CA -0.460 60.821 61.300 -0.032 0.000 1.154 287 I CB 1.734 39.610 38.000 -0.207 0.000 1.315 287 I HN 0.383 nan 8.210 nan 0.000 0.448 288 L N 6.892 128.082 121.223 -0.054 0.000 2.276 288 L HA 0.519 4.840 4.340 -0.032 0.000 0.286 288 L C -1.333 175.542 176.870 0.009 0.000 1.061 288 L CA 0.218 54.984 54.840 -0.123 0.000 0.807 288 L CB 0.253 42.146 42.059 -0.277 0.000 1.177 288 L HN 0.265 nan 8.230 nan 0.000 0.429 289 F N 6.371 126.230 119.950 -0.151 0.000 2.325 289 F HA 0.360 4.862 4.527 -0.041 0.000 0.369 289 F C -0.154 175.527 175.800 -0.199 0.000 1.095 289 F CA -1.074 56.822 58.000 -0.174 0.000 1.082 289 F CB 0.834 39.703 39.000 -0.219 0.000 1.289 289 F HN 0.277 nan 8.300 nan 0.000 0.462 290 L N 4.089 125.295 121.223 -0.030 0.000 2.462 290 L HA 0.124 4.445 4.340 -0.032 0.000 0.283 290 L C 0.610 177.515 176.870 0.059 0.000 1.166 290 L CA -0.153 54.670 54.840 -0.029 0.000 0.964 290 L CB -0.376 41.706 42.059 0.038 0.000 1.294 290 L HN 0.480 nan 8.230 nan 0.000 0.449 291 N N 2.768 121.486 118.700 0.029 0.000 2.366 291 N HA 0.150 4.871 4.740 -0.032 0.000 0.277 291 N C 0.312 175.840 175.510 0.030 0.000 1.275 291 N CA -0.297 52.762 53.050 0.016 0.000 0.964 291 N CB 0.546 39.029 38.487 -0.006 0.000 1.167 291 N HN 0.308 nan 8.380 nan 0.000 0.568 292 K N -1.554 118.850 120.400 0.007 0.000 3.088 292 K HA -0.210 4.091 4.320 -0.032 0.000 0.273 292 K C 0.544 177.158 176.600 0.024 0.000 1.111 292 K CA 0.864 57.153 56.287 0.002 0.000 0.803 292 K CB -2.414 30.083 32.500 -0.004 0.000 1.226 292 K HN 0.631 nan 8.250 nan 0.000 0.485 293 T N 1.599 116.181 114.554 0.047 0.000 2.737 293 T HA -0.210 4.121 4.350 -0.032 0.000 0.269 293 T C 1.588 176.308 174.700 0.033 0.000 1.040 293 T CA 2.032 64.171 62.100 0.066 0.000 1.142 293 T CB -0.286 68.640 68.868 0.097 0.000 0.861 293 T HN 0.563 nan 8.240 nan 0.000 0.456 294 D N 1.557 121.966 120.400 0.014 0.000 2.144 294 D HA -0.094 4.526 4.640 -0.032 0.000 0.199 294 D C 2.025 178.330 176.300 0.008 0.000 0.984 294 D CA 0.894 54.897 54.000 0.005 0.000 0.834 294 D CB -0.787 40.005 40.800 -0.013 0.000 0.955 294 D HN 0.365 nan 8.370 nan 0.000 0.465 295 L N -0.534 120.691 121.223 0.002 0.000 2.217 295 L HA -0.018 4.303 4.340 -0.032 0.000 0.211 295 L C 2.491 179.363 176.870 0.005 0.000 1.107 295 L CA 0.207 55.046 54.840 -0.003 0.000 0.783 295 L CB -0.241 41.806 42.059 -0.021 0.000 0.919 295 L HN 0.058 nan 8.230 nan 0.000 0.442 296 L N -0.081 121.159 121.223 0.029 0.000 2.156 296 L HA -0.135 4.186 4.340 -0.032 0.000 0.208 296 L C 2.340 179.252 176.870 0.070 0.000 1.095 296 L CA 1.580 56.461 54.840 0.068 0.000 0.770 296 L CB -0.358 41.758 42.059 0.094 0.000 0.914 296 L HN 0.194 nan 8.230 nan 0.000 0.439 297 E N -0.476 119.750 120.200 0.043 0.000 2.077 297 E HA -0.250 4.081 4.350 -0.032 0.000 0.193 297 E C 1.970 178.598 176.600 0.046 0.000 0.989 297 E CA 1.525 57.947 56.400 0.037 0.000 0.800 297 E CB 0.001 29.713 29.700 0.021 0.000 0.746 297 E HN 0.627 nan 8.360 nan 0.000 0.452 298 E N 0.284 120.507 120.200 0.039 0.000 2.047 298 E HA -0.190 4.141 4.350 -0.032 0.000 0.191 298 E C 2.082 178.713 176.600 0.051 0.000 0.987 298 E CA 0.969 57.393 56.400 0.040 0.000 0.799 298 E CB 0.003 29.723 29.700 0.033 0.000 0.752 298 E HN 0.062 nan 8.360 nan 0.000 0.449 299 K N 0.899 121.328 120.400 0.047 0.000 2.057 299 K HA -0.125 4.176 4.320 -0.032 0.000 0.207 299 K C 2.078 178.782 176.600 0.173 0.000 1.049 299 K CA 1.310 57.634 56.287 0.062 0.000 0.931 299 K CB 0.006 32.486 32.500 -0.033 0.000 0.714 299 K HN 0.118 nan 8.250 nan 0.000 0.440 300 V N -0.874 119.156 119.914 0.194 0.000 3.186 300 V HA -0.170 3.931 4.120 -0.032 0.000 0.270 300 V C 1.560 177.816 176.094 0.269 0.000 1.149 300 V CA 1.313 63.741 62.300 0.214 0.000 1.160 300 V CB -0.606 31.288 31.823 0.118 0.000 0.758 300 V HN 0.307 nan 8.190 nan 0.000 0.516 301 Q N 0.418 120.328 119.800 0.183 0.000 2.250 301 Q HA 0.085 4.406 4.340 -0.032 0.000 0.200 301 Q C 2.238 178.283 176.000 0.076 0.000 0.941 301 Q CA 1.518 57.392 55.803 0.119 0.000 0.872 301 Q CB 0.553 29.325 28.738 0.055 0.000 0.965 301 Q HN 0.790 nan 8.270 nan 0.000 0.480 302 V N -3.755 116.229 119.914 0.116 0.000 3.523 302 V HA 0.248 4.348 4.120 -0.032 0.000 0.255 302 V C 0.573 176.762 176.094 0.159 0.000 1.226 302 V CA -0.190 62.161 62.300 0.086 0.000 1.092 302 V CB 0.815 32.668 31.823 0.049 0.000 0.817 302 V HN -0.118 nan 8.190 nan 0.000 0.458 303 V N 0.860 120.926 119.914 0.254 0.000 2.789 303 V HA 0.619 4.720 4.120 -0.032 0.000 0.311 303 V C -0.276 176.039 176.094 0.369 0.000 1.073 303 V CA -0.001 62.492 62.300 0.322 0.000 0.921 303 V CB 1.722 33.722 31.823 0.295 0.000 1.009 303 V HN 0.334 nan 8.190 nan 0.000 0.426 304 S N 3.180 119.049 115.700 0.283 0.000 2.457 304 S HA 0.418 4.868 4.470 -0.032 0.000 0.289 304 S C 0.896 175.476 174.600 -0.033 0.000 1.163 304 S CA -0.543 57.643 58.200 -0.023 0.000 1.078 304 S CB 0.814 63.967 63.200 -0.078 0.000 0.987 304 S HN 0.744 nan 8.310 nan 0.000 0.482 305 I N 4.605 124.852 120.570 -0.537 0.000 2.614 305 I HA -0.041 4.109 4.170 -0.032 0.000 0.258 305 I C 2.154 178.073 176.117 -0.329 0.000 1.189 305 I CA 0.895 61.702 61.300 -0.821 0.000 1.462 305 I CB -0.046 37.050 38.000 -1.506 0.000 1.092 305 I HN 0.589 nan 8.210 nan 0.000 0.442 306 K N 0.985 121.201 120.400 -0.307 0.000 2.209 306 K HA -0.187 4.114 4.320 -0.032 0.000 0.204 306 K C 1.281 177.852 176.600 -0.048 0.000 1.048 306 K CA 1.341 57.585 56.287 -0.072 0.000 0.940 306 K CB -0.419 32.110 32.500 0.048 0.000 0.729 306 K HN 0.466 nan 8.250 nan 0.000 0.451 307 D N -0.821 119.542 120.400 -0.061 0.000 2.371 307 D HA -0.120 4.501 4.640 -0.032 0.000 0.221 307 D C 0.936 176.905 176.300 -0.551 0.000 0.986 307 D CA 0.806 54.658 54.000 -0.246 0.000 0.899 307 D CB 0.150 40.791 40.800 -0.266 0.000 0.902 307 D HN 0.306 nan 8.370 nan 0.000 0.530 308 Y N -1.429 118.827 120.300 -0.073 0.000 2.638 308 Y HA 0.203 4.739 4.550 -0.023 0.000 0.275 308 Y C 0.394 175.980 175.900 -0.523 0.000 1.122 308 Y CA -0.175 57.797 58.100 -0.213 0.000 1.266 308 Y CB 0.558 38.987 38.460 -0.052 0.000 1.317 308 Y HN -0.231 nan 8.280 nan 0.000 0.501 309 F N 0.792 120.796 119.950 0.091 0.000 2.434 309 F HA 0.349 4.855 4.527 -0.035 0.000 0.367 309 F C 0.424 176.235 175.800 0.018 0.000 1.093 309 F CA -0.639 57.412 58.000 0.085 0.000 1.085 309 F CB 0.936 40.033 39.000 0.163 0.000 1.322 309 F HN -0.143 nan 8.300 nan 0.000 0.452 310 L N 1.418 122.701 121.223 0.100 0.000 2.551 310 L HA -0.033 4.288 4.340 -0.032 0.000 0.228 310 L C 1.887 178.819 176.870 0.103 0.000 1.153 310 L CA 0.879 55.760 54.840 0.067 0.000 0.851 310 L CB -0.112 41.958 42.059 0.017 0.000 0.959 310 L HN 0.616 nan 8.230 nan 0.000 0.451 311 E N -0.072 120.244 120.200 0.195 0.000 2.463 311 E HA -0.044 4.287 4.350 -0.032 0.000 0.191 311 E C 0.217 176.941 176.600 0.206 0.000 1.083 311 E CA -0.311 56.217 56.400 0.213 0.000 0.872 311 E CB 0.311 30.192 29.700 0.302 0.000 0.966 311 E HN 0.224 nan 8.360 nan 0.000 0.491 312 F N 1.910 121.757 119.950 -0.171 0.000 2.377 312 F HA 0.267 4.777 4.527 -0.028 0.000 0.328 312 F C -0.336 175.311 175.800 -0.255 0.000 1.094 312 F CA -0.623 57.063 58.000 -0.524 0.000 1.093 312 F CB 0.791 39.232 39.000 -0.931 0.000 1.214 312 F HN -0.095 nan 8.300 nan 0.000 0.518 313 E N 3.357 122.755 120.200 -1.336 0.000 2.366 313 E HA 0.664 4.994 4.350 -0.032 0.000 0.278 313 E C -0.530 175.320 176.600 -1.250 0.000 0.923 313 E CA -0.931 54.895 56.400 -0.958 0.000 0.761 313 E CB 1.748 31.195 29.700 -0.421 0.000 1.231 313 E HN 1.126 nan 8.360 nan 0.000 0.443 314 G N 1.549 109.929 108.800 -0.699 0.000 2.498 314 G HA2 -0.122 3.818 3.960 -0.032 0.000 0.651 314 G HA3 -0.122 3.818 3.960 -0.032 0.000 0.651 314 G C -1.384 173.402 174.900 -0.189 0.000 1.284 314 G CA -0.432 44.425 45.100 -0.405 0.000 0.950 314 G HN 0.683 nan 8.290 nan 0.000 0.511 315 D N 0.888 121.278 120.400 -0.017 0.000 2.359 315 D HA 0.465 5.086 4.640 -0.032 0.000 0.250 315 D C -0.782 175.599 176.300 0.136 0.000 1.264 315 D CA -1.925 52.113 54.000 0.064 0.000 0.911 315 D CB 1.173 42.008 40.800 0.058 0.000 1.056 315 D HN 0.037 nan 8.370 nan 0.000 0.499 316 P HA -0.097 nan 4.420 nan 0.000 0.228 316 P C 0.345 177.404 177.300 -0.401 0.000 1.151 316 P CA 0.931 63.906 63.100 -0.209 0.000 0.770 316 P CB 0.162 31.643 31.700 -0.365 0.000 0.786 317 H N -2.830 116.267 119.070 0.044 0.000 2.542 317 H HA 0.219 4.754 4.556 -0.034 0.000 0.283 317 H C 0.060 175.406 175.328 0.031 0.000 1.059 317 H CA -0.371 55.696 56.048 0.032 0.000 1.162 317 H CB -0.308 29.475 29.762 0.035 0.000 1.539 317 H HN 0.123 nan 8.280 nan 0.000 0.543 318 C N 2.115 121.467 119.300 0.088 0.000 2.251 318 C HA 0.181 4.622 4.460 -0.032 0.000 0.323 318 C C 2.035 177.046 174.990 0.035 0.000 1.241 318 C CA -0.861 58.196 59.018 0.065 0.000 1.601 318 C CB -1.193 26.585 27.740 0.063 0.000 2.251 318 C HN 0.516 nan 8.230 nan 0.000 0.488 319 L N 5.107 126.341 121.223 0.019 0.000 2.129 319 L HA -0.070 4.250 4.340 -0.032 0.000 0.212 319 L C 2.527 179.367 176.870 -0.050 0.000 1.087 319 L CA 1.882 56.714 54.840 -0.014 0.000 0.757 319 L CB -0.594 41.451 42.059 -0.023 0.000 0.896 319 L HN 0.759 nan 8.230 nan 0.000 0.434 320 R N -0.184 120.292 120.500 -0.040 0.000 2.075 320 R HA -0.127 4.194 4.340 -0.032 0.000 0.232 320 R C 1.917 178.216 176.300 -0.002 0.000 1.126 320 R CA 1.552 57.618 56.100 -0.057 0.000 0.963 320 R CB -0.769 29.513 30.300 -0.030 0.000 0.858 320 R HN 0.465 nan 8.270 nan 0.000 0.435 321 D N -0.289 120.144 120.400 0.055 0.000 2.183 321 D HA -0.082 4.539 4.640 -0.032 0.000 0.203 321 D C 1.886 178.336 176.300 0.250 0.000 0.969 321 D CA 0.714 54.800 54.000 0.143 0.000 0.842 321 D CB 0.187 41.087 40.800 0.168 0.000 0.957 321 D HN -0.012 nan 8.370 nan 0.000 0.484 322 V N 0.697 120.682 119.914 0.120 0.000 2.379 322 V HA -0.204 3.897 4.120 -0.032 0.000 0.245 322 V C 2.403 178.563 176.094 0.110 0.000 1.044 322 V CA 1.396 63.714 62.300 0.029 0.000 1.036 322 V CB -0.382 31.355 31.823 -0.143 0.000 0.664 322 V HN 0.174 nan 8.190 nan 0.000 0.453 323 Q N -0.305 119.510 119.800 0.026 0.000 2.119 323 Q HA -0.218 4.102 4.340 -0.032 0.000 0.201 323 Q C 2.320 178.390 176.000 0.115 0.000 0.972 323 Q CA 1.465 57.269 55.803 0.002 0.000 0.847 323 Q CB -0.162 28.326 28.738 -0.418 0.000 0.903 323 Q HN 0.580 nan 8.270 nan 0.000 0.433 324 K N 0.084 120.552 120.400 0.114 0.000 2.002 324 K HA -0.177 4.123 4.320 -0.032 0.000 0.209 324 K C 1.823 178.524 176.600 0.168 0.000 1.048 324 K CA 1.438 57.808 56.287 0.138 0.000 0.930 324 K CB -0.275 32.302 32.500 0.128 0.000 0.714 324 K HN 0.094 nan 8.250 nan 0.000 0.438 325 F N 1.905 121.916 119.950 0.101 0.000 2.095 325 F HA -0.220 4.286 4.527 -0.035 0.000 0.298 325 F C 1.723 177.545 175.800 0.037 0.000 1.104 325 F CA 1.475 59.539 58.000 0.106 0.000 1.232 325 F CB -0.326 38.821 39.000 0.246 0.000 0.987 325 F HN -0.068 nan 8.300 nan 0.000 0.475 326 L N -0.740 120.480 121.223 -0.004 0.000 2.079 326 L HA -0.241 4.080 4.340 -0.032 0.000 0.210 326 L C 2.404 179.280 176.870 0.011 0.000 1.081 326 L CA 1.118 55.930 54.840 -0.047 0.000 0.752 326 L CB -0.928 41.210 42.059 0.132 0.000 0.896 326 L HN 0.059 nan 8.230 nan 0.000 0.433 327 V N -0.175 119.724 119.914 -0.025 0.000 2.358 327 V HA -0.260 3.840 4.120 -0.032 0.000 0.246 327 V C 2.369 178.394 176.094 -0.116 0.000 1.047 327 V CA 1.741 63.953 62.300 -0.147 0.000 1.035 327 V CB -0.400 31.274 31.823 -0.249 0.000 0.658 327 V HN 0.457 nan 8.190 nan 0.000 0.452 328 E N -0.938 119.190 120.200 -0.120 0.000 2.110 328 E HA -0.226 4.105 4.350 -0.032 0.000 0.193 328 E C 2.260 178.741 176.600 -0.198 0.000 0.988 328 E CA 1.647 57.972 56.400 -0.125 0.000 0.804 328 E CB -0.258 29.388 29.700 -0.090 0.000 0.745 328 E HN 0.615 nan 8.360 nan 0.000 0.458 329 C N 0.052 119.134 119.300 -0.363 0.000 2.446 329 C HA -0.095 4.346 4.460 -0.032 0.000 0.277 329 C C 2.304 177.071 174.990 -0.373 0.000 1.275 329 C CA 0.396 59.139 59.018 -0.458 0.000 1.727 329 C CB -0.960 26.331 27.740 -0.748 0.000 2.010 329 C HN 0.344 nan 8.230 nan 0.000 0.486 330 F N 0.784 120.556 119.950 -0.296 0.000 2.163 330 F HA -0.017 4.491 4.527 -0.031 0.000 0.297 330 F C 2.615 178.364 175.800 -0.086 0.000 1.094 330 F CA 1.410 59.222 58.000 -0.314 0.000 1.290 330 F CB -0.534 38.061 39.000 -0.675 0.000 1.017 330 F HN 0.066 nan 8.300 nan 0.000 0.483 331 R N 0.484 121.023 120.500 0.064 0.000 2.096 331 R HA -0.093 4.228 4.340 -0.032 0.000 0.235 331 R C 2.252 178.578 176.300 0.043 0.000 1.127 331 R CA 1.372 57.510 56.100 0.063 0.000 0.968 331 R CB -0.813 29.488 30.300 0.003 0.000 0.861 331 R HN 0.323 nan 8.270 nan 0.000 0.440 332 G N 0.089 108.881 108.800 -0.013 0.000 2.776 332 G HA2 -0.133 3.808 3.960 -0.032 0.000 0.209 332 G HA3 -0.133 3.808 3.960 -0.032 0.000 0.209 332 G C 0.977 175.871 174.900 -0.010 0.000 1.145 332 G CA 0.124 45.208 45.100 -0.025 0.000 0.791 332 G HN 0.198 nan 8.290 nan 0.000 0.530 333 K N 0.262 120.682 120.400 0.033 0.000 2.356 333 K HA 0.105 4.406 4.320 -0.032 0.000 0.195 333 K C 0.890 177.502 176.600 0.020 0.000 1.037 333 K CA -0.169 56.139 56.287 0.036 0.000 1.014 333 K CB 0.362 32.921 32.500 0.100 0.000 0.815 333 K HN 0.266 nan 8.250 nan 0.000 0.507 334 R N 1.694 122.213 120.500 0.032 0.000 2.522 334 R HA 0.085 4.406 4.340 -0.032 0.000 0.284 334 R C 1.290 177.581 176.300 -0.015 0.000 1.032 334 R CA -0.110 55.984 56.100 -0.010 0.000 1.049 334 R CB 0.504 30.806 30.300 0.004 0.000 0.956 334 R HN -0.026 nan 8.270 nan 0.000 0.422 335 R N 1.553 122.038 120.500 -0.025 0.000 2.092 335 R HA -0.036 4.285 4.340 -0.032 0.000 0.231 335 R C 0.106 176.399 176.300 -0.013 0.000 1.119 335 R CA 1.383 57.473 56.100 -0.016 0.000 0.970 335 R CB -0.084 30.206 30.300 -0.017 0.000 0.864 335 R HN 0.698 nan 8.270 nan 0.000 0.440 342 L N 1.999 123.022 121.223 -0.333 0.000 2.259 342 L HA 0.420 4.741 4.340 -0.032 0.000 0.288 342 L C -0.695 176.058 176.870 -0.196 0.000 1.051 342 L CA -0.749 53.978 54.840 -0.188 0.000 0.824 342 L CB -0.069 41.986 42.059 -0.007 0.000 1.206 342 L HN -0.018 nan 8.230 nan 0.000 0.429 343 Y N 4.718 125.037 120.300 0.031 0.000 2.310 343 Y HA 0.567 5.097 4.550 -0.034 0.000 0.326 343 Y C 0.539 176.431 175.900 -0.013 0.000 1.151 343 Y CA -0.370 57.708 58.100 -0.038 0.000 1.195 343 Y CB 0.860 39.312 38.460 -0.013 0.000 1.210 343 Y HN 0.633 nan 8.280 nan 0.000 0.483 344 H N 0.516 119.550 119.070 -0.060 0.000 3.079 344 H HA 0.519 5.054 4.556 -0.035 0.000 0.356 344 H C -1.853 173.226 175.328 -0.415 0.000 1.221 344 H CA -0.925 55.022 56.048 -0.168 0.000 1.185 344 H CB 1.608 31.201 29.762 -0.281 0.000 1.882 344 H HN 0.789 nan 8.280 nan 0.000 0.543 345 H N 1.832 120.853 119.070 -0.082 0.000 2.895 345 H HA 0.251 4.788 4.556 -0.033 0.000 0.373 345 H C -1.160 173.914 175.328 -0.422 0.000 1.174 345 H CA -0.633 55.283 56.048 -0.219 0.000 1.144 345 H CB 2.324 32.056 29.762 -0.050 0.000 1.793 345 H HN 0.376 nan 8.280 nan 0.000 0.551 346 F N 1.995 122.051 119.950 0.175 0.000 2.361 346 F HA 0.243 4.747 4.527 -0.040 0.000 0.364 346 F C 0.990 176.791 175.800 0.001 0.000 1.120 346 F CA -0.509 57.539 58.000 0.079 0.000 1.102 346 F CB 1.265 40.308 39.000 0.073 0.000 1.183 346 F HN 0.378 nan 8.300 nan 0.000 0.476 347 T N -1.140 113.431 114.554 0.028 0.000 2.927 347 T HA 0.661 4.992 4.350 -0.032 0.000 0.286 347 T C -0.350 174.332 174.700 -0.029 0.000 1.040 347 T CA -0.822 61.231 62.100 -0.079 0.000 1.010 347 T CB 1.945 70.627 68.868 -0.310 0.000 1.177 347 T HN 0.311 nan 8.240 nan 0.000 0.546 348 T N 1.157 115.681 114.554 -0.050 0.000 3.077 348 T HA 0.570 4.901 4.350 -0.032 0.000 0.359 348 T C 1.238 175.901 174.700 -0.062 0.000 1.108 348 T CA -0.155 61.919 62.100 -0.043 0.000 1.170 348 T CB 0.498 69.346 68.868 -0.034 0.000 1.045 348 T HN 0.884 nan 8.240 nan 0.000 0.505 349 A N 2.742 125.530 122.820 -0.052 0.000 2.084 349 A HA -0.069 4.231 4.320 -0.032 0.000 0.221 349 A C 1.892 179.426 177.584 -0.084 0.000 1.161 349 A CA 1.509 53.527 52.037 -0.033 0.000 0.653 349 A CB -0.768 18.242 19.000 0.017 0.000 0.802 349 A HN 0.921 nan 8.150 nan 0.000 0.457 350 I N -3.685 116.820 120.570 -0.108 0.000 3.578 350 I HA 0.121 4.271 4.170 -0.032 0.000 0.295 350 I C 0.633 176.662 176.117 -0.146 0.000 1.280 350 I CA 0.132 61.340 61.300 -0.152 0.000 1.347 350 I CB -0.101 37.784 38.000 -0.192 0.000 1.051 350 I HN 0.131 nan 8.210 nan 0.000 0.460 351 N N 2.086 120.718 118.700 -0.113 0.000 2.558 351 N HA 0.104 4.824 4.740 -0.032 0.000 0.233 351 N C 0.694 176.145 175.510 -0.099 0.000 1.038 351 N CA 0.114 53.106 53.050 -0.097 0.000 0.934 351 N CB 0.948 39.392 38.487 -0.071 0.000 1.175 351 N HN 0.103 nan 8.380 nan 0.000 0.512 352 T N 1.995 116.482 114.554 -0.111 0.000 2.653 352 T HA -0.156 4.175 4.350 -0.032 0.000 0.268 352 T C 1.288 175.928 174.700 -0.100 0.000 1.035 352 T CA 1.280 63.308 62.100 -0.120 0.000 1.154 352 T CB 0.121 68.921 68.868 -0.114 0.000 0.862 352 T HN 0.497 nan 8.240 nan 0.000 0.441 353 E N 0.809 120.964 120.200 -0.074 0.000 2.204 353 E HA -0.050 4.280 4.350 -0.032 0.000 0.194 353 E C 2.179 178.752 176.600 -0.046 0.000 0.989 353 E CA 0.356 56.724 56.400 -0.055 0.000 0.824 353 E CB -0.480 29.196 29.700 -0.039 0.000 0.756 353 E HN 0.564 nan 8.360 nan 0.000 0.477 354 N N 0.702 119.372 118.700 -0.050 0.000 2.135 354 N HA -0.121 4.599 4.740 -0.032 0.000 0.186 354 N C 1.643 177.121 175.510 -0.053 0.000 1.027 354 N CA 0.745 53.770 53.050 -0.042 0.000 0.849 354 N CB 0.140 38.600 38.487 -0.043 0.000 1.002 354 N HN 0.033 nan 8.380 nan 0.000 0.425 355 I N 1.714 122.243 120.570 -0.068 0.000 2.493 355 I HA -0.128 4.023 4.170 -0.032 0.000 0.254 355 I C 2.560 178.668 176.117 -0.015 0.000 1.160 355 I CA 0.706 61.973 61.300 -0.055 0.000 1.445 355 I CB -1.155 36.780 38.000 -0.108 0.000 1.086 355 I HN 0.253 nan 8.210 nan 0.000 0.433 356 R N 0.845 121.317 120.500 -0.046 0.000 2.066 356 R HA -0.110 4.211 4.340 -0.032 0.000 0.232 356 R C 2.367 178.684 176.300 0.028 0.000 1.131 356 R CA 1.112 57.199 56.100 -0.021 0.000 0.955 356 R CB -0.045 30.221 30.300 -0.058 0.000 0.851 356 R HN 0.278 nan 8.270 nan 0.000 0.432 357 L N 0.018 121.244 121.223 0.005 0.000 1.994 357 L HA -0.160 4.160 4.340 -0.032 0.000 0.208 357 L C 2.505 179.376 176.870 0.001 0.000 1.071 357 L CA 1.021 55.866 54.840 0.009 0.000 0.745 357 L CB -0.587 41.476 42.059 0.008 0.000 0.892 357 L HN 0.047 nan 8.230 nan 0.000 0.431 358 V N -0.286 119.612 119.914 -0.027 0.000 2.255 358 V HA -0.321 3.779 4.120 -0.032 0.000 0.247 358 V C 2.313 178.376 176.094 -0.051 0.000 1.051 358 V CA 2.002 64.224 62.300 -0.130 0.000 1.018 358 V CB -0.636 31.023 31.823 -0.273 0.000 0.641 358 V HN 0.320 nan 8.190 nan 0.000 0.445 359 F N 0.999 120.925 119.950 -0.041 0.000 2.269 359 F HA -0.123 4.389 4.527 -0.025 0.000 0.301 359 F C 2.498 178.326 175.800 0.047 0.000 1.082 359 F CA 1.696 59.743 58.000 0.078 0.000 1.360 359 F CB -0.438 38.652 39.000 0.150 0.000 1.041 359 F HN -0.019 nan 8.300 nan 0.000 0.512 360 R N 0.173 120.616 120.500 -0.094 0.000 2.081 360 R HA -0.160 4.161 4.340 -0.032 0.000 0.235 360 R C 1.918 178.108 176.300 -0.184 0.000 1.131 360 R CA 1.964 57.969 56.100 -0.157 0.000 0.960 360 R CB -0.458 29.820 30.300 -0.036 0.000 0.856 360 R HN 0.212 nan 8.270 nan 0.000 0.436 361 D N -0.378 119.955 120.400 -0.111 0.000 2.149 361 D HA -0.093 4.527 4.640 -0.032 0.000 0.201 361 D C 1.886 178.124 176.300 -0.103 0.000 0.972 361 D CA 0.946 54.911 54.000 -0.059 0.000 0.835 361 D CB 0.147 40.987 40.800 0.067 0.000 0.966 361 D HN 0.095 nan 8.370 nan 0.000 0.476 362 V N 1.311 121.137 119.914 -0.147 0.000 2.427 362 V HA -0.200 3.900 4.120 -0.032 0.000 0.248 362 V C 2.485 178.440 176.094 -0.231 0.000 1.051 362 V CA 1.352 63.590 62.300 -0.102 0.000 1.048 362 V CB -0.354 31.549 31.823 0.133 0.000 0.666 362 V HN 0.146 nan 8.190 nan 0.000 0.456 363 K N -0.115 120.008 120.400 -0.462 0.000 2.097 363 K HA -0.229 4.072 4.320 -0.032 0.000 0.206 363 K C 1.704 178.117 176.600 -0.312 0.000 1.049 363 K CA 1.869 57.870 56.287 -0.478 0.000 0.933 363 K CB -0.165 31.902 32.500 -0.721 0.000 0.717 363 K HN 0.444 nan 8.250 nan 0.000 0.442 364 D N -0.323 119.893 120.400 -0.307 0.000 2.277 364 D HA -0.051 4.570 4.640 -0.032 0.000 0.208 364 D C 1.521 177.537 176.300 -0.474 0.000 0.962 364 D CA 0.918 54.669 54.000 -0.415 0.000 0.865 364 D CB 0.212 40.887 40.800 -0.209 0.000 0.939 364 D HN 0.273 nan 8.370 nan 0.000 0.510 365 T N 1.002 115.379 114.554 -0.295 0.000 2.770 365 T HA 0.018 4.349 4.350 -0.032 0.000 0.263 365 T C 2.193 176.726 174.700 -0.277 0.000 1.039 365 T CA 0.354 62.266 62.100 -0.314 0.000 1.142 365 T CB 0.066 68.652 68.868 -0.470 0.000 0.868 365 T HN 0.143 nan 8.240 nan 0.000 0.435 366 I N 0.617 121.054 120.570 -0.221 0.000 2.756 366 I HA -0.040 4.111 4.170 -0.032 0.000 0.262 366 I C 1.890 177.940 176.117 -0.111 0.000 1.225 366 I CA 0.915 62.143 61.300 -0.120 0.000 1.472 366 I CB -0.185 37.801 38.000 -0.024 0.000 1.094 366 I HN 0.211 nan 8.210 nan 0.000 0.454 367 L N -0.815 120.286 121.223 -0.204 0.000 2.221 367 L HA -0.036 4.284 4.340 -0.032 0.000 0.202 367 L C 2.403 179.206 176.870 -0.113 0.000 1.074 367 L CA 0.479 55.202 54.840 -0.195 0.000 0.795 367 L CB -0.564 41.329 42.059 -0.277 0.000 0.960 367 L HN 0.259 nan 8.230 nan 0.000 0.458 368 H N -0.511 118.535 119.070 -0.041 0.000 2.495 368 H HA -0.056 4.482 4.556 -0.031 0.000 0.287 368 H C 1.302 176.626 175.328 -0.006 0.000 1.033 368 H CA 0.851 56.885 56.048 -0.024 0.000 1.307 368 H CB -0.072 29.677 29.762 -0.022 0.000 1.401 368 H HN 0.289 nan 8.280 nan 0.000 0.555 369 D N 0.026 120.472 120.400 0.076 0.000 2.183 369 D HA -0.100 4.521 4.640 -0.032 0.000 0.205 369 D C 1.935 178.265 176.300 0.049 0.000 0.962 369 D CA 0.446 54.491 54.000 0.075 0.000 0.849 369 D CB -0.267 40.577 40.800 0.073 0.000 0.978 369 D HN 0.177 nan 8.370 nan 0.000 0.488 370 N N 0.018 118.729 118.700 0.019 0.000 2.588 370 N HA -0.073 4.647 4.740 -0.032 0.000 0.190 370 N C 1.479 176.997 175.510 0.013 0.000 1.094 370 N CA 0.410 53.464 53.050 0.007 0.000 0.921 370 N CB -0.045 38.429 38.487 -0.021 0.000 0.959 370 N HN 0.163 nan 8.380 nan 0.000 0.448 371 L N -0.248 120.994 121.223 0.031 0.000 1.988 371 L HA -0.122 4.199 4.340 -0.032 0.000 0.207 371 L C 1.258 178.142 176.870 0.023 0.000 1.071 371 L CA 1.046 55.904 54.840 0.030 0.000 0.744 371 L CB -0.494 41.593 42.059 0.047 0.000 0.893 371 L HN 0.285 nan 8.230 nan 0.000 0.433 372 K N 0.000 120.419 120.400 0.031 0.000 2.780 372 K HA 0.000 4.301 4.320 -0.032 0.000 0.191 372 K CA 0.000 56.302 56.287 0.025 0.000 0.838 372 K CB 0.000 32.517 32.500 0.028 0.000 1.064 372 K HN 0.000 nan 8.250 nan 0.000 0.543