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 1xdl_1_A DATA FIRST_RESID 6 DATA SEQUENCE ALTQEQKKEL SEIAQSIVAN GKGILAADES VGTMGNRLQR IKVENTEENR DATA SEQUENCE RQFREILFSV DSSINQSIGG VILFHETLYQ KDSQGKLFRN ILKEKGIVVG DATA SEQUENCE IKLDXXXXXX XXXXXXXXXQ GLDGLSERCA QYKKDGVDFG KWRPVLRXXX DATA SEQUENCE XXXSSLAIQE NANALARYAS ICQQNGLVPI VEPEVIPXXX XXXEHCQYVT DATA SEQUENCE EKVLAAVYKA LNDHHVYLEG TLLKPNMVTX XXXXXXXYTP EQVAMATVTA DATA SEQUENCE LHRTVPAAVP GICFLSGGMS EEDATLNLNA INLCPLPKPW KLSFSYGRAL DATA SEQUENCE QASALAAWGG KAANKEATQE AFMKRAMANC QAAKGQYV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.505 177.584 -0.131 0.000 1.274 6 A CA 0.000 51.957 52.037 -0.133 0.000 0.836 6 A CB 0.000 18.922 19.000 -0.131 0.000 0.831 7 L N -0.547 120.581 121.223 -0.157 0.000 2.502 7 L HA 0.774 5.114 4.340 -0.000 0.000 0.253 7 L C -0.046 176.744 176.870 -0.134 0.000 1.070 7 L CA -0.479 54.267 54.840 -0.156 0.000 0.871 7 L CB 2.071 43.986 42.059 -0.240 0.000 1.487 7 L HN 0.237 nan 8.230 nan 0.000 0.408 8 T N -3.378 111.100 114.554 -0.127 0.000 2.885 8 T HA 0.352 4.702 4.350 -0.000 0.000 0.285 8 T C 0.413 175.038 174.700 -0.126 0.000 1.019 8 T CA -0.638 61.402 62.100 -0.099 0.000 1.010 8 T CB 2.029 70.856 68.868 -0.067 0.000 1.022 8 T HN 0.551 nan 8.240 nan 0.000 0.466 9 Q N 0.969 120.711 119.800 -0.098 0.000 2.103 9 Q HA -0.262 4.078 4.340 -0.000 0.000 0.213 9 Q C 1.934 177.872 176.000 -0.102 0.000 1.008 9 Q CA 2.648 58.393 55.803 -0.096 0.000 0.879 9 Q CB -0.477 28.231 28.738 -0.051 0.000 0.946 9 Q HN 0.892 nan 8.270 nan 0.000 0.413 10 E N -0.372 119.784 120.200 -0.074 0.000 2.019 10 E HA -0.325 4.025 4.350 -0.000 0.000 0.208 10 E C 2.120 178.673 176.600 -0.078 0.000 1.030 10 E CA 1.740 58.104 56.400 -0.060 0.000 0.856 10 E CB -0.332 29.342 29.700 -0.043 0.000 0.781 10 E HN 0.503 nan 8.360 nan 0.000 0.471 11 Q N 0.557 120.302 119.800 -0.092 0.000 2.197 11 Q HA -0.255 4.085 4.340 -0.000 0.000 0.211 11 Q C 2.151 178.064 176.000 -0.146 0.000 0.993 11 Q CA 1.730 57.473 55.803 -0.100 0.000 0.883 11 Q CB -0.161 28.512 28.738 -0.108 0.000 0.916 11 Q HN 0.203 nan 8.270 nan 0.000 0.418 12 K N 0.629 120.874 120.400 -0.258 0.000 1.984 12 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 12 K C 2.079 178.606 176.600 -0.120 0.000 1.046 12 K CA 1.121 57.157 56.287 -0.418 0.000 0.934 12 K CB -0.191 31.837 32.500 -0.786 0.000 0.717 12 K HN 0.057 nan 8.250 nan 0.000 0.438 13 K N 1.597 121.950 120.400 -0.078 0.000 2.097 13 K HA -0.318 4.002 4.320 -0.000 0.000 0.214 13 K C 2.105 178.711 176.600 0.010 0.000 1.052 13 K CA 2.215 58.498 56.287 -0.008 0.000 0.932 13 K CB -0.086 32.404 32.500 -0.016 0.000 0.716 13 K HN 0.207 nan 8.250 nan 0.000 0.455 14 E N 0.410 120.606 120.200 -0.007 0.000 2.031 14 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 14 E C 2.224 178.842 176.600 0.029 0.000 0.994 14 E CA 1.318 57.722 56.400 0.008 0.000 0.800 14 E CB -0.119 29.581 29.700 0.000 0.000 0.752 14 E HN 0.377 nan 8.360 nan 0.000 0.447 15 L N 1.032 122.279 121.223 0.040 0.000 2.012 15 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 15 L C 2.915 179.849 176.870 0.107 0.000 1.073 15 L CA 1.682 56.573 54.840 0.085 0.000 0.748 15 L CB -0.721 41.414 42.059 0.126 0.000 0.891 15 L HN 0.288 nan 8.230 nan 0.000 0.431 16 S N -0.901 114.893 115.700 0.157 0.000 2.368 16 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 16 S C 1.806 176.437 174.600 0.052 0.000 1.029 16 S CA 1.079 59.355 58.200 0.127 0.000 0.988 16 S CB -0.442 62.869 63.200 0.186 0.000 0.838 16 S HN 0.400 nan 8.310 nan 0.000 0.462 17 E N 0.931 121.157 120.200 0.042 0.000 2.130 17 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 17 E C 1.921 178.517 176.600 -0.006 0.000 0.998 17 E CA 1.637 58.046 56.400 0.015 0.000 0.806 17 E CB -0.293 29.414 29.700 0.012 0.000 0.738 17 E HN 0.669 nan 8.360 nan 0.000 0.459 18 I N 0.090 120.657 120.570 -0.006 0.000 2.333 18 I HA -0.155 4.015 4.170 -0.000 0.000 0.246 18 I C 2.552 178.618 176.117 -0.085 0.000 1.106 18 I CA 0.653 61.928 61.300 -0.041 0.000 1.411 18 I CB -0.347 37.640 38.000 -0.021 0.000 1.082 18 I HN 0.067 nan 8.210 nan 0.000 0.420 19 A N 0.688 123.476 122.820 -0.055 0.000 1.883 19 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 19 A C 2.286 179.820 177.584 -0.084 0.000 1.186 19 A CA 1.851 53.843 52.037 -0.076 0.000 0.624 19 A CB -0.704 18.279 19.000 -0.029 0.000 0.822 19 A HN 0.468 nan 8.150 nan 0.000 0.444 20 Q N -0.340 119.430 119.800 -0.050 0.000 2.046 20 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 20 Q C 2.376 178.339 176.000 -0.061 0.000 0.975 20 Q CA 1.713 57.490 55.803 -0.044 0.000 0.836 20 Q CB -0.286 28.440 28.738 -0.020 0.000 0.896 20 Q HN 0.818 nan 8.270 nan 0.000 0.428 21 S N 0.226 115.889 115.700 -0.061 0.000 2.528 21 S HA -0.101 4.369 4.470 -0.000 0.000 0.244 21 S C 1.645 176.184 174.600 -0.102 0.000 0.982 21 S CA 0.721 58.881 58.200 -0.066 0.000 0.953 21 S CB -0.357 62.811 63.200 -0.053 0.000 0.754 21 S HN 0.315 nan 8.310 nan 0.000 0.529 22 I N 0.896 121.378 120.570 -0.146 0.000 3.035 22 I HA 0.034 4.204 4.170 -0.000 0.000 0.271 22 I C 1.672 177.678 176.117 -0.185 0.000 1.190 22 I CA 0.688 61.864 61.300 -0.206 0.000 1.472 22 I CB 0.290 38.094 38.000 -0.326 0.000 1.116 22 I HN 0.389 nan 8.210 nan 0.000 0.443 23 V N -2.945 116.885 119.914 -0.141 0.000 3.477 23 V HA 0.437 4.557 4.120 -0.000 0.000 0.297 23 V C 2.239 178.291 176.094 -0.069 0.000 1.433 23 V CA 0.308 62.534 62.300 -0.124 0.000 1.052 23 V CB -0.185 31.575 31.823 -0.104 0.000 0.895 23 V HN 0.155 nan 8.190 nan 0.000 0.438 24 A N 2.655 125.440 122.820 -0.058 0.000 1.920 24 A HA -0.330 3.990 4.320 -0.000 0.000 0.229 24 A C 1.150 178.724 177.584 -0.017 0.000 1.516 24 A CA 2.974 54.992 52.037 -0.033 0.000 0.714 24 A CB -1.135 17.846 19.000 -0.031 0.000 0.845 24 A HN 0.858 nan 8.150 nan 0.000 0.493 25 N N -2.290 116.402 118.700 -0.014 0.000 2.790 25 N HA 0.471 5.211 4.740 -0.000 0.000 0.256 25 N C 0.360 175.881 175.510 0.018 0.000 1.409 25 N CA 0.323 53.375 53.050 0.004 0.000 0.799 25 N CB 1.173 39.664 38.487 0.006 0.000 1.170 25 N HN 0.757 nan 8.380 nan 0.000 0.507 26 G N 0.721 109.536 108.800 0.025 0.000 2.212 26 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.267 26 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.267 26 G C 0.158 175.102 174.900 0.073 0.000 1.002 26 G CA 0.475 45.611 45.100 0.061 0.000 0.729 26 G HN 0.444 nan 8.290 nan 0.000 0.517 27 K N 0.030 120.426 120.400 -0.006 0.000 2.154 27 K HA 0.545 4.865 4.320 -0.000 0.000 0.264 27 K C 0.998 177.412 176.600 -0.311 0.000 1.008 27 K CA 0.377 56.630 56.287 -0.057 0.000 0.937 27 K CB 0.858 33.319 32.500 -0.066 0.000 1.002 27 K HN 0.282 nan 8.250 nan 0.000 0.469 28 G N 1.338 109.756 108.800 -0.637 0.000 3.140 28 G HA2 0.607 4.567 3.960 -0.000 0.000 0.271 28 G HA3 0.607 4.567 3.960 -0.000 0.000 0.271 28 G C -1.056 173.364 174.900 -0.799 0.000 1.370 28 G CA -0.771 43.383 45.100 -1.577 0.000 1.014 28 G HN 0.475 nan 8.290 nan 0.000 0.541 29 I N 0.216 120.369 120.570 -0.694 0.000 2.441 29 I HA 0.362 4.532 4.170 -0.000 0.000 0.295 29 I C -0.960 175.191 176.117 0.057 0.000 0.994 29 I CA -0.685 60.505 61.300 -0.184 0.000 1.144 29 I CB 2.059 40.005 38.000 -0.091 0.000 1.314 29 I HN 0.253 nan 8.210 nan 0.000 0.445 30 L N 6.322 127.644 121.223 0.164 0.000 2.309 30 L HA 0.664 5.003 4.340 -0.000 0.000 0.282 30 L C -0.006 176.992 176.870 0.214 0.000 1.036 30 L CA -0.072 54.915 54.840 0.245 0.000 0.806 30 L CB 1.504 43.733 42.059 0.284 0.000 1.220 30 L HN 0.659 nan 8.230 nan 0.000 0.429 31 A N 4.793 127.737 122.820 0.207 0.000 2.506 31 A HA 0.670 4.990 4.320 -0.000 0.000 0.320 31 A C 0.364 178.020 177.584 0.120 0.000 1.424 31 A CA 0.138 52.269 52.037 0.157 0.000 1.044 31 A CB -0.247 18.845 19.000 0.152 0.000 1.140 31 A HN 1.015 nan 8.150 nan 0.000 0.538 32 A N 2.740 125.631 122.820 0.119 0.000 3.106 32 A HA 0.483 4.803 4.320 -0.000 0.000 0.306 32 A C 0.266 177.917 177.584 0.112 0.000 1.192 32 A CA 0.135 52.238 52.037 0.110 0.000 0.994 32 A CB -0.406 18.712 19.000 0.197 0.000 1.107 32 A HN 0.745 nan 8.150 nan 0.000 0.585 33 D N -1.704 118.747 120.400 0.084 0.000 2.513 33 D HA 0.181 4.821 4.640 -0.000 0.000 0.222 33 D C -0.230 176.019 176.300 -0.085 0.000 1.210 33 D CA -0.234 53.830 54.000 0.106 0.000 0.825 33 D CB -0.187 40.671 40.800 0.097 0.000 1.037 33 D HN 0.254 nan 8.370 nan 0.000 0.506 34 E N 1.080 121.204 120.200 -0.127 0.000 2.652 34 E HA 0.061 4.411 4.350 -0.000 0.000 0.255 34 E C 0.268 176.466 176.600 -0.671 0.000 0.952 34 E CA 0.095 56.344 56.400 -0.252 0.000 0.947 34 E CB 0.537 30.164 29.700 -0.121 0.000 0.912 34 E HN 0.161 nan 8.360 nan 0.000 0.489 35 S N 2.205 117.478 115.700 -0.711 0.000 2.572 35 S HA -0.048 4.422 4.470 -0.000 0.000 0.267 35 S C 1.478 175.687 174.600 -0.651 0.000 1.361 35 S CA -0.417 57.170 58.200 -1.021 0.000 1.009 35 S CB 0.548 63.515 63.200 -0.388 0.000 0.888 35 S HN 0.385 nan 8.310 nan 0.000 0.553 36 V N 3.743 123.430 119.914 -0.380 0.000 2.392 36 V HA -0.104 4.016 4.120 -0.000 0.000 0.249 36 V C 2.520 178.586 176.094 -0.047 0.000 1.059 36 V CA 2.313 64.590 62.300 -0.039 0.000 1.051 36 V CB -1.704 30.211 31.823 0.153 0.000 0.658 36 V HN 0.975 nan 8.190 nan 0.000 0.455 37 G N -0.305 108.460 108.800 -0.059 0.000 2.395 37 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.214 37 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.214 37 G C 1.635 176.501 174.900 -0.058 0.000 1.177 37 G CA 1.229 46.305 45.100 -0.040 0.000 0.794 37 G HN 0.461 nan 8.290 nan 0.000 0.532 38 T N 1.536 116.033 114.554 -0.095 0.000 2.570 38 T HA -0.299 4.051 4.350 -0.000 0.000 0.266 38 T C 2.305 176.965 174.700 -0.067 0.000 1.071 38 T CA 1.865 63.912 62.100 -0.088 0.000 1.172 38 T CB -0.348 68.444 68.868 -0.127 0.000 0.864 38 T HN 0.130 nan 8.240 nan 0.000 0.421 39 M N 1.446 120.995 119.600 -0.084 0.000 2.192 39 M HA -0.064 4.416 4.480 -0.000 0.000 0.259 39 M C 2.183 178.475 176.300 -0.012 0.000 1.071 39 M CA 1.613 56.892 55.300 -0.035 0.000 1.082 39 M CB -0.871 31.714 32.600 -0.025 0.000 1.373 39 M HN 0.362 nan 8.290 nan 0.000 0.408 40 G N -0.883 107.907 108.800 -0.017 0.000 2.408 40 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.215 40 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.215 40 G C 1.358 176.246 174.900 -0.020 0.000 1.156 40 G CA 0.621 45.716 45.100 -0.008 0.000 0.793 40 G HN 0.495 nan 8.290 nan 0.000 0.535 41 N N 0.696 119.381 118.700 -0.026 0.000 2.244 41 N HA -0.045 4.695 4.740 -0.000 0.000 0.183 41 N C 2.249 177.741 175.510 -0.031 0.000 1.016 41 N CA 0.525 53.559 53.050 -0.027 0.000 0.866 41 N CB -0.156 38.315 38.487 -0.028 0.000 0.980 41 N HN 0.182 nan 8.380 nan 0.000 0.430 42 R N 1.190 121.671 120.500 -0.032 0.000 2.056 42 R HA 0.101 4.441 4.340 -0.000 0.000 0.227 42 R C 2.448 178.714 176.300 -0.056 0.000 1.149 42 R CA 0.516 56.593 56.100 -0.038 0.000 0.937 42 R CB -1.118 29.165 30.300 -0.028 0.000 0.835 42 R HN 0.232 nan 8.270 nan 0.000 0.430 43 L N 1.516 122.709 121.223 -0.049 0.000 2.261 43 L HA -0.184 4.156 4.340 -0.000 0.000 0.216 43 L C 2.828 179.656 176.870 -0.070 0.000 1.114 43 L CA 1.133 55.937 54.840 -0.060 0.000 0.777 43 L CB -0.497 41.561 42.059 -0.003 0.000 0.910 43 L HN 0.331 nan 8.230 nan 0.000 0.440 44 Q N 0.671 120.440 119.800 -0.051 0.000 2.084 44 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 44 Q C 2.307 178.274 176.000 -0.056 0.000 0.978 44 Q CA 1.356 57.129 55.803 -0.049 0.000 0.844 44 Q CB 0.041 28.758 28.738 -0.035 0.000 0.898 44 Q HN 0.465 nan 8.270 nan 0.000 0.426 45 R N -0.045 120.423 120.500 -0.054 0.000 2.139 45 R HA -0.133 4.207 4.340 -0.000 0.000 0.243 45 R C 1.552 177.813 176.300 -0.065 0.000 1.145 45 R CA 1.265 57.334 56.100 -0.052 0.000 0.976 45 R CB -0.294 29.978 30.300 -0.046 0.000 0.866 45 R HN 0.326 nan 8.270 nan 0.000 0.449 46 I N 0.997 121.513 120.570 -0.089 0.000 3.736 46 I HA 0.067 4.237 4.170 -0.000 0.000 0.338 46 I C -0.635 175.398 176.117 -0.140 0.000 1.558 46 I CA -0.178 61.054 61.300 -0.114 0.000 1.147 46 I CB 0.019 37.936 38.000 -0.138 0.000 1.275 46 I HN -0.008 nan 8.210 nan 0.000 0.454 47 K N 0.306 120.641 120.400 -0.107 0.000 3.490 47 K HA -0.151 4.169 4.320 -0.000 0.000 0.273 47 K C -0.776 175.747 176.600 -0.129 0.000 0.916 47 K CA 0.265 56.491 56.287 -0.101 0.000 0.718 47 K CB -1.432 31.016 32.500 -0.087 0.000 1.477 47 K HN 0.226 nan 8.250 nan 0.000 0.452 48 V N 0.343 120.175 119.914 -0.136 0.000 2.769 48 V HA 0.214 4.334 4.120 -0.000 0.000 0.312 48 V C 0.475 176.530 176.094 -0.066 0.000 1.061 48 V CA -0.924 61.288 62.300 -0.147 0.000 0.931 48 V CB 1.949 33.618 31.823 -0.256 0.000 1.010 48 V HN 0.294 nan 8.190 nan 0.000 0.433 49 E N 2.220 122.399 120.200 -0.036 0.000 2.373 49 E HA 0.059 4.409 4.350 -0.000 0.000 0.267 49 E C 0.087 176.706 176.600 0.031 0.000 1.032 49 E CA -0.287 56.112 56.400 -0.001 0.000 0.889 49 E CB 0.484 30.188 29.700 0.007 0.000 0.984 49 E HN 0.616 nan 8.360 nan 0.000 0.425 50 N N 2.887 121.606 118.700 0.031 0.000 3.193 50 N HA 0.016 4.756 4.740 -0.000 0.000 0.312 50 N C -1.361 174.189 175.510 0.068 0.000 1.261 50 N CA 0.198 53.278 53.050 0.050 0.000 1.208 50 N CB -0.164 38.343 38.487 0.032 0.000 1.471 50 N HN 0.249 nan 8.380 nan 0.000 0.548 51 T N -0.023 114.583 114.554 0.086 0.000 2.925 51 T HA 0.106 4.456 4.350 -0.000 0.000 0.285 51 T C 1.342 176.115 174.700 0.122 0.000 1.021 51 T CA -0.663 61.493 62.100 0.092 0.000 1.042 51 T CB 2.275 71.193 68.868 0.084 0.000 1.037 51 T HN 0.330 nan 8.240 nan 0.000 0.481 52 E N 1.172 121.443 120.200 0.118 0.000 2.048 52 E HA -0.299 4.051 4.350 -0.000 0.000 0.202 52 E C 1.794 178.489 176.600 0.158 0.000 1.021 52 E CA 2.030 58.514 56.400 0.140 0.000 0.825 52 E CB 0.028 29.802 29.700 0.122 0.000 0.756 52 E HN 0.694 nan 8.360 nan 0.000 0.454 53 E N 0.974 121.260 120.200 0.143 0.000 2.021 53 E HA -0.249 4.101 4.350 -0.000 0.000 0.200 53 E C 1.828 178.552 176.600 0.207 0.000 1.015 53 E CA 2.152 58.648 56.400 0.159 0.000 0.824 53 E CB -0.438 29.342 29.700 0.132 0.000 0.762 53 E HN 0.282 nan 8.360 nan 0.000 0.454 54 N N 0.339 119.172 118.700 0.221 0.000 2.089 54 N HA -0.250 4.490 4.740 -0.000 0.000 0.198 54 N C 1.907 177.627 175.510 0.349 0.000 1.017 54 N CA 1.897 55.148 53.050 0.334 0.000 0.880 54 N CB -0.383 38.259 38.487 0.258 0.000 1.042 54 N HN 0.269 nan 8.380 nan 0.000 0.446 55 R N 0.722 121.368 120.500 0.244 0.000 2.062 55 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 55 R C 2.372 178.768 176.300 0.160 0.000 1.136 55 R CA 0.707 56.928 56.100 0.203 0.000 0.948 55 R CB -0.371 30.038 30.300 0.181 0.000 0.845 55 R HN 0.251 nan 8.270 nan 0.000 0.430 56 R N 1.220 121.847 120.500 0.212 0.000 2.117 56 R HA -0.213 4.127 4.340 -0.000 0.000 0.243 56 R C 2.175 178.627 176.300 0.255 0.000 1.143 56 R CA 1.764 58.049 56.100 0.308 0.000 0.968 56 R CB -0.025 30.461 30.300 0.310 0.000 0.863 56 R HN 0.375 nan 8.270 nan 0.000 0.444 57 Q N -0.735 119.162 119.800 0.162 0.000 1.965 57 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 57 Q C 1.944 177.771 176.000 -0.288 0.000 0.981 57 Q CA 1.676 57.515 55.803 0.060 0.000 0.834 57 Q CB -0.312 28.564 28.738 0.229 0.000 0.900 57 Q HN 0.281 nan 8.270 nan 0.000 0.426 58 F N 1.647 121.109 119.950 -0.813 0.000 2.147 58 F HA -0.250 4.277 4.527 -0.000 0.000 0.301 58 F C 2.048 177.383 175.800 -0.776 0.000 1.084 58 F CA 1.673 58.898 58.000 -1.292 0.000 1.268 58 F CB -0.071 38.256 39.000 -1.121 0.000 1.009 58 F HN -0.070 nan 8.300 nan 0.000 0.486 59 R N -0.062 120.025 120.500 -0.689 0.000 2.073 59 R HA -0.140 4.200 4.340 -0.000 0.000 0.229 59 R C 2.289 178.052 176.300 -0.895 0.000 1.120 59 R CA 1.331 56.865 56.100 -0.942 0.000 0.967 59 R CB -0.570 29.414 30.300 -0.526 0.000 0.862 59 R HN 0.408 nan 8.270 nan 0.000 0.436 60 E N 1.047 121.089 120.200 -0.262 0.000 2.097 60 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 60 E C 1.815 178.340 176.600 -0.126 0.000 1.000 60 E CA 1.319 57.861 56.400 0.237 0.000 0.804 60 E CB -0.037 29.867 29.700 0.341 0.000 0.740 60 E HN 0.282 nan 8.360 nan 0.000 0.454 61 I N 0.726 121.064 120.570 -0.386 0.000 2.069 61 I HA -0.369 3.801 4.170 -0.000 0.000 0.237 61 I C 2.496 178.275 176.117 -0.563 0.000 1.053 61 I CA 1.253 62.294 61.300 -0.432 0.000 1.311 61 I CB -0.529 37.125 38.000 -0.576 0.000 1.030 61 I HN 0.237 nan 8.210 nan 0.000 0.398 62 L N 0.173 120.794 121.223 -1.004 0.000 1.965 62 L HA -0.287 4.053 4.340 -0.000 0.000 0.226 62 L C 2.486 178.877 176.870 -0.798 0.000 1.083 62 L CA 1.798 55.888 54.840 -1.250 0.000 0.790 62 L CB -1.067 39.902 42.059 -1.817 0.000 0.898 62 L HN 0.162 nan 8.230 nan 0.000 0.439 63 F N 0.099 119.839 119.950 -0.350 0.000 2.664 63 F HA -0.094 4.433 4.527 -0.000 0.000 0.297 63 F C 2.323 178.101 175.800 -0.038 0.000 1.164 63 F CA 0.797 58.708 58.000 -0.148 0.000 1.472 63 F CB -1.130 37.807 39.000 -0.105 0.000 1.108 63 F HN 0.183 nan 8.300 nan 0.000 0.596 64 S N -2.031 113.689 115.700 0.033 0.000 2.554 64 S HA 0.242 4.712 4.470 -0.000 0.000 0.226 64 S C 0.535 175.152 174.600 0.028 0.000 0.980 64 S CA -0.331 57.902 58.200 0.055 0.000 0.939 64 S CB -0.748 62.479 63.200 0.044 0.000 0.832 64 S HN 0.027 nan 8.310 nan 0.000 0.486 65 V N 2.295 122.220 119.914 0.018 0.000 3.503 65 V HA 0.136 4.256 4.120 -0.000 0.000 0.300 65 V C 0.499 176.638 176.094 0.075 0.000 1.099 65 V CA -0.013 62.323 62.300 0.061 0.000 1.117 65 V CB 0.698 32.607 31.823 0.143 0.000 1.122 65 V HN 0.546 nan 8.190 nan 0.000 0.476 66 D N 1.187 121.631 120.400 0.073 0.000 2.443 66 D HA -0.027 4.613 4.640 -0.000 0.000 0.239 66 D C 1.056 177.396 176.300 0.066 0.000 1.136 66 D CA 1.005 55.041 54.000 0.060 0.000 0.879 66 D CB 1.112 41.942 40.800 0.049 0.000 1.195 66 D HN 0.553 nan 8.370 nan 0.000 0.443 67 S N 1.578 117.311 115.700 0.056 0.000 2.693 67 S HA -0.127 4.343 4.470 -0.000 0.000 0.243 67 S C 1.402 176.031 174.600 0.048 0.000 0.973 67 S CA 1.019 59.251 58.200 0.054 0.000 0.969 67 S CB -0.540 62.685 63.200 0.043 0.000 0.771 67 S HN 0.482 nan 8.310 nan 0.000 0.542 68 S N -0.403 115.325 115.700 0.047 0.000 2.556 68 S HA 0.167 4.636 4.470 -0.000 0.000 0.216 68 S C 1.366 175.990 174.600 0.041 0.000 0.970 68 S CA -0.219 58.004 58.200 0.037 0.000 0.912 68 S CB -0.237 62.981 63.200 0.030 0.000 0.790 68 S HN 0.451 nan 8.310 nan 0.000 0.504 69 I N 4.346 124.954 120.570 0.062 0.000 2.676 69 I HA -0.070 4.100 4.170 -0.000 0.000 0.259 69 I C 1.712 177.871 176.117 0.069 0.000 1.194 69 I CA 0.792 62.135 61.300 0.072 0.000 1.473 69 I CB -0.519 37.571 38.000 0.150 0.000 1.096 69 I HN 0.482 nan 8.210 nan 0.000 0.443 70 N N 0.527 119.266 118.700 0.064 0.000 2.678 70 N HA -0.187 4.553 4.740 -0.000 0.000 0.199 70 N C 1.130 176.660 175.510 0.034 0.000 1.353 70 N CA 0.779 53.860 53.050 0.052 0.000 0.916 70 N CB -0.277 38.236 38.487 0.044 0.000 1.057 70 N HN 0.600 nan 8.380 nan 0.000 0.449 71 Q N -0.925 118.895 119.800 0.034 0.000 2.391 71 Q HA 0.247 4.587 4.340 -0.000 0.000 0.243 71 Q C 0.861 176.882 176.000 0.035 0.000 0.874 71 Q CA 0.160 55.979 55.803 0.027 0.000 0.950 71 Q CB 0.580 29.332 28.738 0.023 0.000 1.103 71 Q HN 0.303 nan 8.270 nan 0.000 0.544 72 S N -0.098 115.629 115.700 0.044 0.000 2.511 72 S HA 0.216 4.686 4.470 -0.000 0.000 0.214 72 S C 0.331 175.008 174.600 0.128 0.000 0.997 72 S CA 0.121 58.371 58.200 0.083 0.000 0.908 72 S CB 0.717 63.934 63.200 0.028 0.000 0.803 72 S HN 0.127 nan 8.310 nan 0.000 0.504 73 I N 0.877 121.491 120.570 0.073 0.000 2.465 73 I HA 0.390 4.560 4.170 -0.000 0.000 0.291 73 I C 1.193 177.306 176.117 -0.007 0.000 1.014 73 I CA -0.246 61.086 61.300 0.054 0.000 1.093 73 I CB 1.241 39.320 38.000 0.130 0.000 1.267 73 I HN 0.144 nan 8.210 nan 0.000 0.431 74 G N 3.912 112.661 108.800 -0.085 0.000 2.608 74 G HA2 0.429 4.389 3.960 -0.000 0.000 0.210 74 G HA3 0.429 4.389 3.960 -0.000 0.000 0.210 74 G C 0.510 175.346 174.900 -0.106 0.000 1.139 74 G CA 0.364 45.399 45.100 -0.109 0.000 0.812 74 G HN 0.799 nan 8.290 nan 0.000 0.529 75 G N -1.157 107.592 108.800 -0.085 0.000 2.667 75 G HA2 0.478 4.438 3.960 -0.000 0.000 0.294 75 G HA3 0.478 4.438 3.960 -0.000 0.000 0.294 75 G C -1.982 172.992 174.900 0.124 0.000 1.467 75 G CA -0.389 44.697 45.100 -0.025 0.000 0.852 75 G HN 0.503 nan 8.290 nan 0.000 0.521 76 V N 1.612 121.654 119.914 0.213 0.000 2.444 76 V HA 0.471 4.591 4.120 -0.000 0.000 0.294 76 V C 0.278 176.507 176.094 0.224 0.000 1.022 76 V CA -0.720 61.715 62.300 0.226 0.000 0.850 76 V CB 1.303 33.250 31.823 0.208 0.000 0.992 76 V HN 0.694 nan 8.190 nan 0.000 0.426 77 I N 5.295 125.987 120.570 0.203 0.000 2.529 77 I HA 0.339 4.509 4.170 -0.000 0.000 0.284 77 I C -0.230 175.900 176.117 0.022 0.000 1.082 77 I CA 0.076 61.390 61.300 0.025 0.000 1.406 77 I CB 0.849 38.851 38.000 0.004 0.000 1.405 77 I HN 0.399 nan 8.210 nan 0.000 0.548 78 L N 5.214 126.411 121.223 -0.043 0.000 2.323 78 L HA 0.488 4.828 4.340 -0.000 0.000 0.265 78 L C -0.604 176.320 176.870 0.091 0.000 1.012 78 L CA -0.786 54.065 54.840 0.018 0.000 0.820 78 L CB 2.102 44.132 42.059 -0.049 0.000 1.334 78 L HN 0.367 nan 8.230 nan 0.000 0.427 79 F N 0.731 120.674 119.950 -0.011 0.000 2.379 79 F HA 0.236 4.763 4.527 -0.000 0.000 0.332 79 F C 1.646 177.499 175.800 0.088 0.000 1.096 79 F CA -0.027 57.990 58.000 0.029 0.000 1.105 79 F CB 0.586 39.616 39.000 0.050 0.000 1.189 79 F HN 0.482 nan 8.300 nan 0.000 0.515 80 H N 3.360 122.171 119.070 -0.431 0.000 2.267 80 H HA -0.256 4.300 4.556 -0.000 0.000 0.291 80 H C 1.941 177.280 175.328 0.018 0.000 1.094 80 H CA 2.695 58.644 56.048 -0.166 0.000 1.227 80 H CB -0.081 29.519 29.762 -0.269 0.000 1.351 80 H HN 0.877 nan 8.280 nan 0.000 0.483 81 E N -0.340 119.837 120.200 -0.039 0.000 2.035 81 E HA -0.198 4.152 4.350 -0.000 0.000 0.204 81 E C 2.076 178.784 176.600 0.180 0.000 1.025 81 E CA 2.468 58.938 56.400 0.117 0.000 0.835 81 E CB -0.184 29.623 29.700 0.178 0.000 0.764 81 E HN 0.498 nan 8.360 nan 0.000 0.457 82 T N 1.910 116.590 114.554 0.210 0.000 2.653 82 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 82 T C 1.927 176.706 174.700 0.131 0.000 1.035 82 T CA 1.542 63.759 62.100 0.196 0.000 1.154 82 T CB -0.513 68.447 68.868 0.154 0.000 0.862 82 T HN 0.234 nan 8.240 nan 0.000 0.441 83 L N -0.240 121.000 121.223 0.028 0.000 2.556 83 L HA -0.094 4.246 4.340 -0.000 0.000 0.230 83 L C 0.791 177.475 176.870 -0.310 0.000 1.163 83 L CA 1.381 56.136 54.840 -0.141 0.000 0.819 83 L CB -0.208 41.736 42.059 -0.190 0.000 0.939 83 L HN 0.349 nan 8.230 nan 0.000 0.452 84 Y N -2.070 118.199 120.300 -0.052 0.000 2.717 84 Y HA 0.275 4.825 4.550 -0.000 0.000 0.250 84 Y C 0.687 176.591 175.900 0.006 0.000 1.149 84 Y CA -0.709 57.361 58.100 -0.050 0.000 1.211 84 Y CB 0.328 38.730 38.460 -0.098 0.000 1.289 84 Y HN 0.107 nan 8.280 nan 0.000 0.552 85 Q N 1.145 121.068 119.800 0.205 0.000 2.312 85 Q HA 0.382 4.722 4.340 -0.000 0.000 0.236 85 Q C -0.558 175.377 176.000 -0.108 0.000 0.965 85 Q CA -0.283 55.633 55.803 0.188 0.000 0.894 85 Q CB 1.454 30.465 28.738 0.455 0.000 1.225 85 Q HN 0.168 nan 8.270 nan 0.000 0.478 86 K N 1.447 121.669 120.400 -0.297 0.000 2.371 86 K HA 0.187 4.507 4.320 -0.000 0.000 0.251 86 K C -1.085 175.095 176.600 -0.700 0.000 0.934 86 K CA -0.857 55.108 56.287 -0.537 0.000 0.798 86 K CB 1.367 33.722 32.500 -0.241 0.000 1.204 86 K HN 0.623 nan 8.250 nan 0.000 0.427 87 D N 0.457 120.383 120.400 -0.790 0.000 2.357 87 D HA -0.002 4.638 4.640 -0.000 0.000 0.242 87 D C 0.323 176.507 176.300 -0.194 0.000 1.153 87 D CA -0.203 53.522 54.000 -0.460 0.000 0.918 87 D CB 1.020 41.650 40.800 -0.283 0.000 1.181 87 D HN 0.326 nan 8.370 nan 0.000 0.435 88 S N 0.154 115.807 115.700 -0.078 0.000 2.481 88 S HA -0.198 4.272 4.470 -0.000 0.000 0.253 88 S C 1.187 175.764 174.600 -0.038 0.000 0.998 88 S CA 1.132 59.312 58.200 -0.032 0.000 0.972 88 S CB -0.248 62.956 63.200 0.007 0.000 0.751 88 S HN 0.536 nan 8.310 nan 0.000 0.515 89 Q N -0.699 119.065 119.800 -0.060 0.000 2.247 89 Q HA 0.311 4.651 4.340 -0.000 0.000 0.211 89 Q C 1.355 177.318 176.000 -0.062 0.000 0.861 89 Q CA 0.589 56.364 55.803 -0.047 0.000 0.949 89 Q CB 0.424 29.140 28.738 -0.037 0.000 1.115 89 Q HN 0.566 nan 8.270 nan 0.000 0.507 90 G N 1.704 110.449 108.800 -0.091 0.000 2.159 90 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.256 90 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.256 90 G C 0.006 174.840 174.900 -0.110 0.000 0.977 90 G CA 0.089 45.134 45.100 -0.091 0.000 0.652 90 G HN 0.237 nan 8.290 nan 0.000 0.531 91 K N 0.052 120.371 120.400 -0.136 0.000 2.174 91 K HA 0.569 4.889 4.320 -0.000 0.000 0.275 91 K C 0.677 177.147 176.600 -0.216 0.000 1.015 91 K CA -0.692 55.515 56.287 -0.133 0.000 0.933 91 K CB 1.165 33.608 32.500 -0.096 0.000 1.025 91 K HN 0.190 nan 8.250 nan 0.000 0.463 92 L N 3.695 124.817 121.223 -0.168 0.000 2.410 92 L HA 0.056 4.396 4.340 -0.000 0.000 0.273 92 L C 0.948 177.725 176.870 -0.155 0.000 1.144 92 L CA -0.209 54.520 54.840 -0.186 0.000 0.863 92 L CB 0.003 41.984 42.059 -0.131 0.000 1.140 92 L HN 0.619 nan 8.230 nan 0.000 0.463 93 F N 1.692 121.547 119.950 -0.160 0.000 2.346 93 F HA -0.171 4.356 4.527 -0.000 0.000 0.301 93 F C 2.376 177.968 175.800 -0.347 0.000 1.070 93 F CA 1.060 58.891 58.000 -0.283 0.000 1.407 93 F CB -0.569 38.199 39.000 -0.387 0.000 1.072 93 F HN 0.514 nan 8.300 nan 0.000 0.543 94 R N 0.181 120.627 120.500 -0.091 0.000 2.148 94 R HA -0.040 4.300 4.340 -0.000 0.000 0.223 94 R C 1.666 177.905 176.300 -0.102 0.000 1.088 94 R CA 1.244 57.257 56.100 -0.144 0.000 0.985 94 R CB -0.071 30.110 30.300 -0.198 0.000 0.880 94 R HN 0.143 nan 8.270 nan 0.000 0.451 95 N N -0.239 118.414 118.700 -0.078 0.000 2.368 95 N HA 0.046 4.786 4.740 -0.000 0.000 0.178 95 N C 1.536 177.029 175.510 -0.028 0.000 1.076 95 N CA 0.398 53.418 53.050 -0.051 0.000 0.889 95 N CB 0.362 38.820 38.487 -0.049 0.000 1.040 95 N HN 0.211 nan 8.380 nan 0.000 0.463 96 I N 1.126 121.685 120.570 -0.018 0.000 2.361 96 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 96 I C 1.803 177.937 176.117 0.029 0.000 1.133 96 I CA 1.096 62.411 61.300 0.025 0.000 1.413 96 I CB 0.032 38.086 38.000 0.089 0.000 1.073 96 I HN 0.040 nan 8.210 nan 0.000 0.424 97 L N 0.131 121.348 121.223 -0.010 0.000 2.102 97 L HA -0.107 4.233 4.340 -0.000 0.000 0.202 97 L C 2.479 179.352 176.870 0.005 0.000 1.076 97 L CA 0.863 55.704 54.840 0.002 0.000 0.761 97 L CB -0.569 41.459 42.059 -0.052 0.000 0.921 97 L HN 0.066 nan 8.230 nan 0.000 0.444 98 K N 0.114 120.507 120.400 -0.013 0.000 2.286 98 K HA -0.256 4.064 4.320 -0.000 0.000 0.203 98 K C 1.853 178.454 176.600 0.001 0.000 1.045 98 K CA 1.334 57.617 56.287 -0.007 0.000 0.935 98 K CB 0.199 32.689 32.500 -0.016 0.000 0.737 98 K HN 0.128 nan 8.250 nan 0.000 0.460 99 E N 1.087 121.291 120.200 0.006 0.000 2.012 99 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 99 E C 1.445 178.056 176.600 0.019 0.000 0.977 99 E CA 1.452 57.859 56.400 0.012 0.000 0.832 99 E CB -0.008 29.701 29.700 0.015 0.000 0.790 99 E HN 0.118 nan 8.360 nan 0.000 0.466 100 K N -1.069 119.350 120.400 0.031 0.000 2.066 100 K HA -0.214 4.106 4.320 -0.000 0.000 0.221 100 K C 0.955 177.572 176.600 0.028 0.000 1.056 100 K CA 1.640 57.950 56.287 0.037 0.000 0.950 100 K CB -0.361 32.173 32.500 0.057 0.000 0.726 100 K HN 0.427 nan 8.250 nan 0.000 0.456 101 G N -0.027 108.788 108.800 0.025 0.000 2.665 101 G HA2 0.002 3.962 3.960 -0.000 0.000 0.220 101 G HA3 0.002 3.962 3.960 -0.000 0.000 0.220 101 G C -0.210 174.697 174.900 0.011 0.000 1.002 101 G CA -0.662 44.446 45.100 0.014 0.000 0.893 101 G HN 0.096 nan 8.290 nan 0.000 0.586 102 I N 1.340 121.923 120.570 0.022 0.000 2.392 102 I HA 0.486 4.656 4.170 -0.000 0.000 0.295 102 I C 0.529 176.657 176.117 0.018 0.000 0.985 102 I CA -1.263 60.052 61.300 0.025 0.000 1.221 102 I CB 1.894 39.931 38.000 0.062 0.000 1.366 102 I HN -0.176 nan 8.210 nan 0.000 0.467 103 V N 6.358 126.276 119.914 0.005 0.000 2.567 103 V HA 0.229 4.349 4.120 -0.000 0.000 0.289 103 V C 0.225 176.414 176.094 0.158 0.000 1.049 103 V CA -0.680 61.642 62.300 0.037 0.000 0.969 103 V CB 1.607 33.398 31.823 -0.052 0.000 0.995 103 V HN 0.405 nan 8.190 nan 0.000 0.471 104 V N 3.449 123.465 119.914 0.170 0.000 2.465 104 V HA 0.727 4.847 4.120 -0.000 0.000 0.279 104 V C 0.774 177.006 176.094 0.231 0.000 1.045 104 V CA -0.094 62.297 62.300 0.152 0.000 0.938 104 V CB 1.060 32.886 31.823 0.004 0.000 0.986 104 V HN 1.004 nan 8.190 nan 0.000 0.467 105 G N 3.028 111.853 108.800 0.042 0.000 2.489 105 G HA2 0.723 4.683 3.960 -0.000 0.000 0.327 105 G HA3 0.723 4.683 3.960 -0.000 0.000 0.327 105 G C -1.493 173.125 174.900 -0.470 0.000 1.189 105 G CA -0.610 44.068 45.100 -0.702 0.000 0.962 105 G HN 0.620 nan 8.290 nan 0.000 0.486 106 I N -0.079 120.154 120.570 -0.561 0.000 2.468 106 I HA 0.388 4.558 4.170 -0.000 0.000 0.285 106 I C 0.069 175.945 176.117 -0.401 0.000 1.039 106 I CA -1.170 59.846 61.300 -0.472 0.000 1.074 106 I CB 1.722 39.249 38.000 -0.788 0.000 1.228 106 I HN 0.391 nan 8.210 nan 0.000 0.436 107 K N 7.165 127.424 120.400 -0.235 0.000 2.307 107 K HA 0.170 4.490 4.320 -0.000 0.000 0.285 107 K C 0.237 176.724 176.600 -0.188 0.000 1.073 107 K CA 0.133 56.334 56.287 -0.142 0.000 0.996 107 K CB 0.307 32.822 32.500 0.024 0.000 0.994 107 K HN 0.795 nan 8.250 nan 0.000 0.452 108 L N 2.437 123.519 121.223 -0.235 0.000 2.202 108 L HA -0.013 4.327 4.340 -0.000 0.000 0.205 108 L C 0.255 176.898 176.870 -0.379 0.000 1.083 108 L CA 0.103 54.787 54.840 -0.259 0.000 0.790 108 L CB -0.335 41.605 42.059 -0.198 0.000 0.942 108 L HN 0.827 nan 8.230 nan 0.000 0.452 126 G N 0.845 109.374 108.800 -0.450 0.000 3.707 126 G HA2 0.345 4.305 3.960 -0.000 0.000 0.286 126 G HA3 0.345 4.305 3.960 -0.000 0.000 0.286 126 G C 0.762 175.715 174.900 0.088 0.000 1.112 126 G CA -0.282 44.668 45.100 -0.250 0.000 0.861 126 G HN 0.107 nan 8.290 nan 0.000 0.534 127 L N 0.478 121.993 121.223 0.488 0.000 2.064 127 L HA -0.121 4.219 4.340 -0.000 0.000 0.216 127 L C 0.800 177.802 176.870 0.219 0.000 1.077 127 L CA 0.897 55.994 54.840 0.429 0.000 0.766 127 L CB -1.070 41.168 42.059 0.298 0.000 0.890 127 L HN 0.119 nan 8.230 nan 0.000 0.435 128 D N -0.092 120.392 120.400 0.140 0.000 2.417 128 D HA 0.403 5.043 4.640 -0.000 0.000 0.250 128 D C 1.273 177.615 176.300 0.071 0.000 1.166 128 D CA 1.068 55.121 54.000 0.089 0.000 0.881 128 D CB 0.453 41.288 40.800 0.058 0.000 1.164 128 D HN 0.378 nan 8.370 nan 0.000 0.467 129 G N 2.494 111.335 108.800 0.069 0.000 2.155 129 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 129 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 129 G C 0.617 175.564 174.900 0.078 0.000 0.983 129 G CA -0.011 45.122 45.100 0.056 0.000 0.676 129 G HN 0.540 nan 8.290 nan 0.000 0.528 130 L N 0.841 122.135 121.223 0.119 0.000 2.888 130 L HA 0.640 4.980 4.340 -0.000 0.000 0.237 130 L C 1.591 178.563 176.870 0.170 0.000 1.288 130 L CA 0.914 55.850 54.840 0.161 0.000 1.110 130 L CB 0.078 42.271 42.059 0.223 0.000 1.441 130 L HN 0.275 nan 8.230 nan 0.000 0.474 131 S N -0.905 114.869 115.700 0.124 0.000 3.036 131 S HA 0.011 4.481 4.470 -0.000 0.000 0.194 131 S C 1.513 176.167 174.600 0.090 0.000 0.797 131 S CA 0.246 58.510 58.200 0.106 0.000 0.822 131 S CB -0.041 63.206 63.200 0.078 0.000 0.810 131 S HN 0.541 nan 8.310 nan 0.000 0.629 132 E N 0.786 121.022 120.200 0.060 0.000 2.401 132 E HA -0.085 4.265 4.350 -0.000 0.000 0.199 132 E C 2.115 178.733 176.600 0.030 0.000 1.023 132 E CA 0.335 56.757 56.400 0.037 0.000 0.859 132 E CB 0.019 29.730 29.700 0.018 0.000 0.780 132 E HN 0.353 nan 8.360 nan 0.000 0.523 133 R N -0.575 119.962 120.500 0.062 0.000 2.093 133 R HA -0.071 4.269 4.340 -0.000 0.000 0.224 133 R C 2.067 178.466 176.300 0.165 0.000 1.101 133 R CA 1.213 57.353 56.100 0.068 0.000 0.979 133 R CB -0.211 30.165 30.300 0.128 0.000 0.877 133 R HN 0.258 nan 8.270 nan 0.000 0.441 134 C N 0.109 119.548 119.300 0.232 0.000 2.610 134 C HA 0.089 4.549 4.460 -0.000 0.000 0.285 134 C C 2.787 177.899 174.990 0.203 0.000 1.267 134 C CA 0.891 60.095 59.018 0.311 0.000 1.716 134 C CB -0.890 26.985 27.740 0.224 0.000 2.117 134 C HN 0.689 nan 8.230 nan 0.000 0.481 135 A N 0.200 123.092 122.820 0.120 0.000 2.082 135 A HA -0.368 3.952 4.320 -0.000 0.000 0.224 135 A C 1.921 179.535 177.584 0.050 0.000 1.179 135 A CA 2.786 54.868 52.037 0.074 0.000 0.670 135 A CB -0.773 18.256 19.000 0.047 0.000 0.817 135 A HN 0.770 nan 8.150 nan 0.000 0.475 136 Q N -1.195 118.611 119.800 0.011 0.000 1.941 136 Q HA -0.154 4.186 4.340 -0.000 0.000 0.201 136 Q C 1.804 177.789 176.000 -0.025 0.000 0.982 136 Q CA 2.268 58.029 55.803 -0.071 0.000 0.839 136 Q CB -0.740 27.859 28.738 -0.232 0.000 0.904 136 Q HN 0.627 nan 8.270 nan 0.000 0.427 137 Y N 0.943 121.286 120.300 0.071 0.000 2.096 137 Y HA -0.296 4.254 4.550 -0.000 0.000 0.278 137 Y C 2.333 178.244 175.900 0.018 0.000 1.192 137 Y CA 1.884 60.010 58.100 0.044 0.000 1.143 137 Y CB -0.777 37.707 38.460 0.041 0.000 0.963 137 Y HN 0.210 nan 8.280 nan 0.000 0.505 138 K N 1.153 121.672 120.400 0.199 0.000 2.044 138 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 138 K C 1.810 178.455 176.600 0.075 0.000 1.049 138 K CA 2.037 58.396 56.287 0.120 0.000 0.927 138 K CB -0.370 32.190 32.500 0.101 0.000 0.713 138 K HN 0.242 nan 8.250 nan 0.000 0.443 139 K N -0.430 120.004 120.400 0.057 0.000 2.525 139 K HA -0.044 4.276 4.320 -0.000 0.000 0.192 139 K C 0.188 176.797 176.600 0.015 0.000 1.029 139 K CA 0.847 57.151 56.287 0.029 0.000 1.029 139 K CB 0.148 32.660 32.500 0.020 0.000 0.814 139 K HN 0.148 nan 8.250 nan 0.000 0.503 140 D N -1.294 119.117 120.400 0.018 0.000 2.417 140 D HA 0.146 4.786 4.640 -0.000 0.000 0.207 140 D C 0.688 176.951 176.300 -0.062 0.000 1.075 140 D CA 0.769 54.751 54.000 -0.031 0.000 0.851 140 D CB 1.291 42.064 40.800 -0.046 0.000 0.976 140 D HN 0.335 nan 8.370 nan 0.000 0.505 141 G N -0.365 108.426 108.800 -0.015 0.000 2.273 141 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.162 141 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.162 141 G C 0.026 174.932 174.900 0.010 0.000 1.006 141 G CA -0.020 45.067 45.100 -0.022 0.000 0.704 141 G HN 0.159 nan 8.290 nan 0.000 0.487 142 V N 0.865 120.806 119.914 0.045 0.000 2.617 142 V HA 0.612 4.732 4.120 -0.000 0.000 0.298 142 V C 0.382 176.545 176.094 0.116 0.000 1.048 142 V CA -0.183 62.157 62.300 0.066 0.000 0.964 142 V CB 1.813 33.658 31.823 0.037 0.000 1.004 142 V HN 0.167 nan 8.190 nan 0.000 0.466 143 D N 1.077 121.595 120.400 0.197 0.000 2.480 143 D HA 0.173 4.813 4.640 -0.000 0.000 0.243 143 D C -0.193 176.287 176.300 0.300 0.000 1.120 143 D CA 0.620 54.745 54.000 0.207 0.000 0.835 143 D CB 1.492 42.391 40.800 0.164 0.000 1.204 143 D HN 0.513 nan 8.370 nan 0.000 0.513 144 F N 0.414 120.379 119.950 0.025 0.000 2.599 144 F HA 0.743 5.270 4.527 -0.000 0.000 0.311 144 F C -0.040 175.784 175.800 0.040 0.000 1.076 144 F CA -1.258 56.764 58.000 0.037 0.000 0.937 144 F CB 1.170 40.185 39.000 0.025 0.000 1.282 144 F HN -0.198 nan 8.300 nan 0.000 0.460 145 G N 0.850 109.619 108.800 -0.053 0.000 2.828 145 G HA2 0.630 4.590 3.960 -0.000 0.000 0.244 145 G HA3 0.630 4.590 3.960 -0.000 0.000 0.244 145 G C -1.723 173.111 174.900 -0.110 0.000 1.365 145 G CA -1.143 43.866 45.100 -0.151 0.000 1.041 145 G HN 0.982 nan 8.290 nan 0.000 0.560 146 K N -0.821 119.567 120.400 -0.020 0.000 2.610 146 K HA 0.176 4.496 4.320 -0.000 0.000 0.274 146 K C -2.319 174.294 176.600 0.023 0.000 1.049 146 K CA -0.728 55.588 56.287 0.047 0.000 0.945 146 K CB 1.651 34.129 32.500 -0.036 0.000 1.313 146 K HN 0.506 nan 8.250 nan 0.000 0.463 147 W N 5.841 127.031 121.300 -0.184 0.000 2.632 147 W HA 0.576 5.236 4.660 -0.000 0.000 0.328 147 W C -1.526 174.913 176.519 -0.133 0.000 1.044 147 W CA -0.815 56.325 57.345 -0.342 0.000 1.225 147 W CB 1.651 30.554 29.460 -0.928 0.000 1.396 147 W HN 0.689 nan 8.180 nan 0.000 0.499 148 R N 6.982 127.624 120.500 0.236 0.000 2.575 148 R HA 0.528 4.868 4.340 -0.000 0.000 0.293 148 R C -2.816 173.615 176.300 0.219 0.000 0.983 148 R CA -1.404 54.836 56.100 0.233 0.000 0.887 148 R CB 2.817 33.161 30.300 0.074 0.000 1.184 148 R HN 0.260 nan 8.270 nan 0.000 0.445 149 P HA 0.190 nan 4.420 nan 0.000 0.271 149 P C -0.729 176.624 177.300 0.088 0.000 1.546 149 P CA -0.566 62.637 63.100 0.172 0.000 1.245 149 P CB 1.800 33.638 31.700 0.230 0.000 1.140 150 V N 4.527 124.475 119.914 0.056 0.000 2.901 150 V HA 0.119 4.239 4.120 -0.000 0.000 0.307 150 V C 0.783 176.892 176.094 0.025 0.000 1.084 150 V CA 0.655 62.976 62.300 0.035 0.000 1.184 150 V CB 0.084 31.921 31.823 0.022 0.000 0.941 150 V HN 0.408 nan 8.190 nan 0.000 0.493 151 L N 4.751 125.983 121.223 0.016 0.000 2.472 151 L HA 0.678 5.018 4.340 -0.000 0.000 0.260 151 L C -0.429 176.443 176.870 0.002 0.000 0.963 151 L CA -0.720 54.123 54.840 0.005 0.000 0.829 151 L CB 2.514 44.572 42.059 -0.003 0.000 1.348 151 L HN 0.661 nan 8.230 nan 0.000 0.408 160 S N 0.480 116.171 115.700 -0.015 0.000 2.374 160 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 160 S C 1.715 176.312 174.600 -0.004 0.000 1.037 160 S CA 1.878 60.073 58.200 -0.009 0.000 1.024 160 S CB -0.763 62.435 63.200 -0.003 0.000 0.861 160 S HN 0.773 nan 8.310 nan 0.000 0.456 161 L N 0.898 122.120 121.223 -0.002 0.000 2.341 161 L HA 0.292 4.632 4.340 -0.000 0.000 0.214 161 L C 2.044 178.916 176.870 0.003 0.000 1.115 161 L CA 1.144 55.986 54.840 0.003 0.000 0.820 161 L CB -0.764 41.298 42.059 0.005 0.000 0.944 161 L HN 0.204 nan 8.230 nan 0.000 0.452 162 A N -0.124 122.696 122.820 -0.000 0.000 1.844 162 A HA 0.011 4.331 4.320 -0.000 0.000 0.212 162 A C 2.153 179.734 177.584 -0.005 0.000 1.221 162 A CA 1.273 53.311 52.037 0.002 0.000 0.607 162 A CB -0.740 18.260 19.000 0.000 0.000 0.878 162 A HN 0.325 nan 8.150 nan 0.000 0.451 163 I N -0.225 120.337 120.570 -0.013 0.000 2.109 163 I HA -0.440 3.730 4.170 -0.000 0.000 0.233 163 I C 2.866 178.970 176.117 -0.022 0.000 1.005 163 I CA 2.378 63.665 61.300 -0.022 0.000 1.294 163 I CB -0.498 37.485 38.000 -0.028 0.000 1.005 163 I HN 0.556 nan 8.210 nan 0.000 0.392 164 Q N 0.138 119.929 119.800 -0.014 0.000 2.217 164 Q HA -0.307 4.032 4.340 -0.000 0.000 0.209 164 Q C 1.941 177.935 176.000 -0.009 0.000 0.988 164 Q CA 2.077 57.874 55.803 -0.009 0.000 0.878 164 Q CB 0.041 28.779 28.738 0.001 0.000 0.909 164 Q HN 0.381 nan 8.270 nan 0.000 0.424 165 E N 0.510 120.708 120.200 -0.005 0.000 2.008 165 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 165 E C 1.663 178.254 176.600 -0.015 0.000 0.986 165 E CA 1.544 57.945 56.400 0.001 0.000 0.807 165 E CB -0.168 29.540 29.700 0.014 0.000 0.766 165 E HN 0.404 nan 8.360 nan 0.000 0.450 166 N N 0.768 119.461 118.700 -0.011 0.000 2.060 166 N HA -0.253 4.487 4.740 -0.000 0.000 0.195 166 N C 1.702 177.161 175.510 -0.085 0.000 1.028 166 N CA 1.646 54.684 53.050 -0.020 0.000 0.861 166 N CB -0.525 37.960 38.487 -0.002 0.000 1.029 166 N HN 0.255 nan 8.380 nan 0.000 0.428 167 A N 2.090 124.858 122.820 -0.086 0.000 1.835 167 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 167 A C 2.098 179.579 177.584 -0.173 0.000 1.199 167 A CA 1.378 53.336 52.037 -0.132 0.000 0.615 167 A CB -0.832 18.110 19.000 -0.097 0.000 0.838 167 A HN 0.281 nan 8.150 nan 0.000 0.444 168 N N 0.043 118.684 118.700 -0.098 0.000 2.348 168 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 168 N C 1.839 177.260 175.510 -0.149 0.000 1.019 168 N CA 1.190 54.200 53.050 -0.068 0.000 0.880 168 N CB -0.237 38.297 38.487 0.078 0.000 0.965 168 N HN 0.503 nan 8.380 nan 0.000 0.437 169 A N 1.472 124.206 122.820 -0.143 0.000 1.841 169 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 169 A C 2.344 179.702 177.584 -0.376 0.000 1.195 169 A CA 0.671 52.593 52.037 -0.192 0.000 0.611 169 A CB -0.843 18.083 19.000 -0.123 0.000 0.835 169 A HN 0.163 nan 8.150 nan 0.000 0.443 170 L N -0.586 120.406 121.223 -0.384 0.000 1.957 170 L HA -0.340 4.000 4.340 -0.000 0.000 0.228 170 L C 3.092 179.701 176.870 -0.435 0.000 1.086 170 L CA 1.706 56.309 54.840 -0.396 0.000 0.796 170 L CB -0.875 41.005 42.059 -0.300 0.000 0.900 170 L HN 0.462 nan 8.230 nan 0.000 0.439 171 A N -0.586 121.939 122.820 -0.492 0.000 1.985 171 A HA -0.336 3.984 4.320 -0.000 0.000 0.223 171 A C 2.352 179.556 177.584 -0.634 0.000 1.189 171 A CA 2.515 54.165 52.037 -0.645 0.000 0.658 171 A CB -0.788 17.663 19.000 -0.915 0.000 0.820 171 A HN 0.442 nan 8.150 nan 0.000 0.464 172 R N -1.988 118.204 120.500 -0.513 0.000 2.064 172 R HA -0.155 4.185 4.340 -0.000 0.000 0.228 172 R C 2.226 178.435 176.300 -0.151 0.000 1.144 172 R CA 1.801 57.806 56.100 -0.158 0.000 0.932 172 R CB -0.645 29.636 30.300 -0.032 0.000 0.833 172 R HN 0.690 nan 8.270 nan 0.000 0.429 173 Y N 1.027 121.101 120.300 -0.375 0.000 2.030 173 Y HA -0.346 4.204 4.550 -0.000 0.000 0.272 173 Y C 1.921 177.710 175.900 -0.185 0.000 1.185 173 Y CA 1.503 59.385 58.100 -0.362 0.000 1.120 173 Y CB -1.170 36.785 38.460 -0.843 0.000 0.955 173 Y HN 0.170 nan 8.280 nan 0.000 0.495 174 A N 0.825 123.083 122.820 -0.937 0.000 1.869 174 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 174 A C 2.559 179.917 177.584 -0.376 0.000 1.203 174 A CA 3.490 55.001 52.037 -0.876 0.000 0.638 174 A CB -1.758 16.849 19.000 -0.654 0.000 0.831 174 A HN 0.882 nan 8.150 nan 0.000 0.450 175 S N -0.042 115.518 115.700 -0.233 0.000 2.462 175 S HA -0.160 4.310 4.470 -0.000 0.000 0.243 175 S C 1.679 176.250 174.600 -0.047 0.000 1.003 175 S CA 1.634 59.779 58.200 -0.091 0.000 0.970 175 S CB -0.885 62.311 63.200 -0.008 0.000 0.762 175 S HN 0.547 nan 8.310 nan 0.000 0.510 176 I N 0.788 121.336 120.570 -0.037 0.000 2.296 176 I HA -0.066 4.104 4.170 -0.000 0.000 0.242 176 I C 2.511 178.648 176.117 0.034 0.000 1.087 176 I CA 0.533 61.850 61.300 0.028 0.000 1.393 176 I CB -1.017 37.038 38.000 0.092 0.000 1.093 176 I HN 0.329 nan 8.210 nan 0.000 0.421 177 C N 1.251 120.570 119.300 0.032 0.000 2.392 177 C HA -0.198 4.262 4.460 -0.000 0.000 0.276 177 C C 2.895 177.903 174.990 0.031 0.000 1.212 177 C CA 0.871 59.923 59.018 0.058 0.000 1.791 177 C CB -1.259 26.501 27.740 0.034 0.000 2.063 177 C HN 0.553 nan 8.230 nan 0.000 0.481 178 Q N 0.227 120.023 119.800 -0.006 0.000 2.135 178 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 178 Q C 2.168 178.161 176.000 -0.010 0.000 0.981 178 Q CA 1.276 57.074 55.803 -0.008 0.000 0.856 178 Q CB -0.559 28.163 28.738 -0.026 0.000 0.902 178 Q HN 0.723 nan 8.270 nan 0.000 0.425 179 Q N 0.406 120.204 119.800 -0.002 0.000 2.291 179 Q HA -0.001 4.339 4.340 -0.000 0.000 0.205 179 Q C 0.343 176.354 176.000 0.018 0.000 0.970 179 Q CA 0.573 56.377 55.803 0.002 0.000 0.876 179 Q CB 0.158 28.903 28.738 0.011 0.000 0.935 179 Q HN 0.370 nan 8.270 nan 0.000 0.455 180 N N 0.224 118.946 118.700 0.036 0.000 2.806 180 N HA 0.130 4.870 4.740 -0.000 0.000 0.315 180 N C -0.117 175.428 175.510 0.059 0.000 1.738 180 N CA 0.105 53.187 53.050 0.053 0.000 0.993 180 N CB 0.950 39.485 38.487 0.080 0.000 1.324 180 N HN 0.149 nan 8.380 nan 0.000 0.493 181 G N 1.016 109.839 108.800 0.038 0.000 2.425 181 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.290 181 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.290 181 G C -0.109 174.832 174.900 0.070 0.000 0.863 181 G CA 0.719 45.843 45.100 0.042 0.000 1.047 181 G HN 0.366 nan 8.290 nan 0.000 0.495 182 L N -0.282 120.990 121.223 0.082 0.000 2.362 182 L HA 0.525 4.865 4.340 -0.000 0.000 0.275 182 L C 0.194 177.135 176.870 0.119 0.000 0.998 182 L CA -0.771 54.141 54.840 0.119 0.000 0.820 182 L CB 2.411 44.550 42.059 0.133 0.000 1.270 182 L HN -0.035 nan 8.230 nan 0.000 0.415 183 V N 6.156 126.169 119.914 0.166 0.000 2.455 183 V HA 0.325 4.445 4.120 -0.000 0.000 0.273 183 V C -2.034 174.175 176.094 0.191 0.000 1.045 183 V CA -1.087 61.300 62.300 0.146 0.000 0.976 183 V CB 1.047 32.938 31.823 0.114 0.000 0.993 183 V HN 0.586 nan 8.190 nan 0.000 0.475 184 P HA 0.353 nan 4.420 nan 0.000 0.300 184 P C -0.492 176.862 177.300 0.089 0.000 1.356 184 P CA -0.392 62.746 63.100 0.064 0.000 0.823 184 P CB 1.521 33.074 31.700 -0.244 0.000 0.934 185 I N 4.551 125.254 120.570 0.221 0.000 2.322 185 I HA 0.186 4.356 4.170 -0.000 0.000 0.292 185 I C -0.788 175.424 176.117 0.158 0.000 1.060 185 I CA -0.689 60.714 61.300 0.171 0.000 1.309 185 I CB 0.847 38.991 38.000 0.240 0.000 1.415 185 I HN -0.030 nan 8.210 nan 0.000 0.492 186 V N 7.478 127.421 119.914 0.048 0.000 2.455 186 V HA 0.164 4.284 4.120 -0.000 0.000 0.273 186 V C 0.535 176.639 176.094 0.016 0.000 1.045 186 V CA -0.229 62.078 62.300 0.012 0.000 0.976 186 V CB 0.919 32.648 31.823 -0.158 0.000 0.993 186 V HN 0.763 nan 8.190 nan 0.000 0.475 187 E N 7.395 127.633 120.200 0.064 0.000 2.751 187 E HA 0.274 4.624 4.350 -0.000 0.000 0.219 187 E C -2.378 174.242 176.600 0.033 0.000 1.060 187 E CA -1.829 54.602 56.400 0.051 0.000 0.893 187 E CB 1.122 30.877 29.700 0.091 0.000 1.300 187 E HN 0.514 nan 8.360 nan 0.000 0.433 188 P HA 0.094 nan 4.420 nan 0.000 0.238 188 P C -0.501 176.799 177.300 0.001 0.000 1.794 188 P CA -0.031 63.058 63.100 -0.017 0.000 1.088 188 P CB 0.015 31.678 31.700 -0.060 0.000 1.923 189 E N 1.554 121.768 120.200 0.023 0.000 2.354 189 E HA 0.224 4.574 4.350 -0.000 0.000 0.269 189 E C -0.676 175.937 176.600 0.022 0.000 1.036 189 E CA -0.593 55.824 56.400 0.029 0.000 0.876 189 E CB 0.953 30.678 29.700 0.042 0.000 1.009 189 E HN 0.050 nan 8.360 nan 0.000 0.416 190 V N 7.354 127.281 119.914 0.022 0.000 2.235 190 V HA 0.166 4.286 4.120 -0.000 0.000 0.266 190 V C 0.320 176.426 176.094 0.020 0.000 1.055 190 V CA -0.510 61.799 62.300 0.014 0.000 0.844 190 V CB -0.346 31.481 31.823 0.006 0.000 1.097 190 V HN 0.566 nan 8.190 nan 0.000 0.453 191 I N 3.074 123.656 120.570 0.020 0.000 2.948 191 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 191 I C -1.175 174.952 176.117 0.017 0.000 1.226 191 I CA -1.100 60.211 61.300 0.019 0.000 1.413 191 I CB 0.045 38.055 38.000 0.016 0.000 1.352 191 I HN 0.329 nan 8.210 nan 0.000 0.597 200 H N 1.561 120.670 119.070 0.064 0.000 2.460 200 H HA -0.027 4.529 4.556 -0.000 0.000 0.297 200 H C 2.128 177.499 175.328 0.072 0.000 1.103 200 H CA 2.475 58.581 56.048 0.096 0.000 1.292 200 H CB -0.123 29.685 29.762 0.078 0.000 1.376 200 H HN 0.468 nan 8.280 nan 0.000 0.531 201 C N 0.016 119.382 119.300 0.109 0.000 2.435 201 C HA -0.108 4.352 4.460 -0.000 0.000 0.279 201 C C 2.671 177.675 174.990 0.023 0.000 1.321 201 C CA 1.413 60.453 59.018 0.037 0.000 1.752 201 C CB -1.057 26.688 27.740 0.008 0.000 1.959 201 C HN 0.719 nan 8.230 nan 0.000 0.500 202 Q N -0.878 118.949 119.800 0.045 0.000 1.975 202 Q HA -0.261 4.079 4.340 -0.000 0.000 0.205 202 Q C 2.150 178.215 176.000 0.108 0.000 0.990 202 Q CA 2.346 58.190 55.803 0.067 0.000 0.845 202 Q CB -0.722 28.059 28.738 0.073 0.000 0.913 202 Q HN 0.866 nan 8.270 nan 0.000 0.420 203 Y N 0.292 120.560 120.300 -0.053 0.000 2.062 203 Y HA -0.370 4.180 4.550 -0.000 0.000 0.276 203 Y C 2.017 177.875 175.900 -0.071 0.000 1.189 203 Y CA 1.488 59.544 58.100 -0.074 0.000 1.130 203 Y CB -0.121 38.256 38.460 -0.138 0.000 0.959 203 Y HN 0.059 nan 8.280 nan 0.000 0.499 204 V N 0.182 120.003 119.914 -0.155 0.000 2.220 204 V HA -0.371 3.749 4.120 -0.000 0.000 0.246 204 V C 2.280 178.323 176.094 -0.085 0.000 1.049 204 V CA 2.524 64.685 62.300 -0.232 0.000 1.003 204 V CB -1.340 30.376 31.823 -0.177 0.000 0.634 204 V HN 0.499 nan 8.190 nan 0.000 0.444 205 T N -0.190 114.350 114.554 -0.024 0.000 2.685 205 T HA -0.289 4.061 4.350 -0.000 0.000 0.268 205 T C 1.774 176.486 174.700 0.020 0.000 1.034 205 T CA 2.149 64.253 62.100 0.005 0.000 1.149 205 T CB -0.369 68.517 68.868 0.029 0.000 0.860 205 T HN 0.638 nan 8.240 nan 0.000 0.449 206 E N 0.590 120.818 120.200 0.047 0.000 2.031 206 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 206 E C 2.347 178.978 176.600 0.052 0.000 0.994 206 E CA 1.030 57.465 56.400 0.060 0.000 0.800 206 E CB -0.139 29.618 29.700 0.095 0.000 0.752 206 E HN 0.432 nan 8.360 nan 0.000 0.447 207 K N 1.076 121.507 120.400 0.051 0.000 2.009 207 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 207 K C 2.188 178.787 176.600 -0.001 0.000 1.049 207 K CA 1.615 57.918 56.287 0.027 0.000 0.929 207 K CB -0.128 32.351 32.500 -0.035 0.000 0.714 207 K HN -0.036 nan 8.250 nan 0.000 0.440 208 V N 1.970 121.868 119.914 -0.026 0.000 2.231 208 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 208 V C 2.507 178.594 176.094 -0.012 0.000 1.058 208 V CA 2.065 64.348 62.300 -0.028 0.000 1.022 208 V CB -0.611 31.192 31.823 -0.033 0.000 0.640 208 V HN 0.344 nan 8.190 nan 0.000 0.445 209 L N 0.049 121.280 121.223 0.013 0.000 1.990 209 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 209 L C 2.706 179.639 176.870 0.104 0.000 1.072 209 L CA 1.927 56.806 54.840 0.064 0.000 0.755 209 L CB -0.724 41.380 42.059 0.075 0.000 0.889 209 L HN 0.392 nan 8.230 nan 0.000 0.432 210 A N -0.695 122.167 122.820 0.070 0.000 2.024 210 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 210 A C 2.384 179.999 177.584 0.052 0.000 1.164 210 A CA 1.847 53.925 52.037 0.068 0.000 0.643 210 A CB -0.654 18.373 19.000 0.046 0.000 0.806 210 A HN 0.497 nan 8.150 nan 0.000 0.451 211 A N -0.622 122.210 122.820 0.020 0.000 1.855 211 A HA 0.118 4.438 4.320 -0.000 0.000 0.213 211 A C 2.175 179.736 177.584 -0.038 0.000 1.195 211 A CA 1.387 53.421 52.037 -0.005 0.000 0.610 211 A CB -0.996 17.993 19.000 -0.019 0.000 0.837 211 A HN 0.384 nan 8.150 nan 0.000 0.444 212 V N -1.105 118.761 119.914 -0.079 0.000 2.250 212 V HA -0.350 3.770 4.120 -0.000 0.000 0.250 212 V C 2.414 178.327 176.094 -0.301 0.000 1.060 212 V CA 2.400 64.575 62.300 -0.208 0.000 1.030 212 V CB -1.212 30.451 31.823 -0.267 0.000 0.643 212 V HN 0.648 nan 8.190 nan 0.000 0.445 213 Y N 0.197 120.453 120.300 -0.074 0.000 2.373 213 Y HA -0.131 4.419 4.550 -0.000 0.000 0.293 213 Y C 2.387 178.261 175.900 -0.044 0.000 1.129 213 Y CA 1.717 59.775 58.100 -0.070 0.000 1.226 213 Y CB -0.320 38.097 38.460 -0.072 0.000 1.000 213 Y HN 0.211 nan 8.280 nan 0.000 0.549 214 K N 0.699 121.138 120.400 0.065 0.000 2.001 214 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 214 K C 2.268 178.885 176.600 0.028 0.000 1.048 214 K CA 1.475 57.791 56.287 0.049 0.000 0.932 214 K CB -0.701 31.820 32.500 0.035 0.000 0.715 214 K HN 0.106 nan 8.250 nan 0.000 0.437 215 A N 0.932 123.744 122.820 -0.013 0.000 1.896 215 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 215 A C 2.267 179.837 177.584 -0.023 0.000 1.206 215 A CA 2.257 54.284 52.037 -0.018 0.000 0.647 215 A CB -1.101 17.823 19.000 -0.126 0.000 0.828 215 A HN 0.359 nan 8.150 nan 0.000 0.455 216 L N -0.575 120.569 121.223 -0.132 0.000 2.079 216 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 216 L C 2.357 179.249 176.870 0.036 0.000 1.081 216 L CA 1.836 56.603 54.840 -0.122 0.000 0.752 216 L CB -0.561 41.384 42.059 -0.190 0.000 0.896 216 L HN 0.627 nan 8.230 nan 0.000 0.433 217 N N -0.770 117.969 118.700 0.065 0.000 2.453 217 N HA -0.181 4.559 4.740 -0.000 0.000 0.183 217 N C 1.370 176.936 175.510 0.093 0.000 1.041 217 N CA 0.974 54.077 53.050 0.088 0.000 0.900 217 N CB 0.070 38.599 38.487 0.069 0.000 0.961 217 N HN 0.294 nan 8.380 nan 0.000 0.443 218 D N -0.686 119.792 120.400 0.131 0.000 2.144 218 D HA -0.063 4.577 4.640 -0.000 0.000 0.207 218 D C 0.909 177.281 176.300 0.120 0.000 0.970 218 D CA 0.928 54.992 54.000 0.107 0.000 0.853 218 D CB -0.549 40.317 40.800 0.110 0.000 1.007 218 D HN 0.567 nan 8.370 nan 0.000 0.469 219 H N 0.005 119.085 119.070 0.017 0.000 2.568 219 H HA -0.027 4.529 4.556 -0.000 0.000 0.275 219 H C -0.064 175.328 175.328 0.107 0.000 1.028 219 H CA 0.281 56.346 56.048 0.030 0.000 1.173 219 H CB -0.476 29.274 29.762 -0.019 0.000 1.335 219 H HN 0.445 nan 8.280 nan 0.000 0.614 220 H N -0.204 118.924 119.070 0.098 0.000 2.677 220 H HA -0.151 4.405 4.556 -0.000 0.000 0.321 220 H C -0.442 174.930 175.328 0.073 0.000 1.171 220 H CA -0.317 55.772 56.048 0.068 0.000 1.139 220 H CB -1.119 28.671 29.762 0.047 0.000 1.515 220 H HN 0.047 nan 8.280 nan 0.000 0.423 221 V N 1.221 121.236 119.914 0.167 0.000 3.319 221 V HA -0.112 4.008 4.120 -0.000 0.000 0.303 221 V C 0.578 176.748 176.094 0.126 0.000 1.094 221 V CA 0.551 62.892 62.300 0.069 0.000 1.106 221 V CB 0.587 32.405 31.823 -0.008 0.000 1.099 221 V HN 0.428 nan 8.190 nan 0.000 0.476 222 Y N 1.928 122.204 120.300 -0.041 0.000 2.931 222 Y HA 0.401 4.951 4.550 -0.000 0.000 0.330 222 Y C 0.842 176.744 175.900 0.003 0.000 1.115 222 Y CA -0.540 57.547 58.100 -0.023 0.000 1.283 222 Y CB -0.125 38.304 38.460 -0.052 0.000 1.215 222 Y HN 0.551 nan 8.280 nan 0.000 0.534 223 L N 1.773 122.883 121.223 -0.188 0.000 2.064 223 L HA -0.324 4.016 4.340 -0.000 0.000 0.216 223 L C 1.696 178.371 176.870 -0.325 0.000 1.077 223 L CA 1.955 56.693 54.840 -0.169 0.000 0.766 223 L CB -0.057 41.959 42.059 -0.071 0.000 0.890 223 L HN 0.511 nan 8.230 nan 0.000 0.435 224 E N -0.340 119.434 120.200 -0.711 0.000 2.209 224 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 224 E C 1.602 177.973 176.600 -0.382 0.000 0.993 224 E CA 1.133 57.161 56.400 -0.620 0.000 0.819 224 E CB -0.246 28.976 29.700 -0.797 0.000 0.745 224 E HN 0.462 nan 8.360 nan 0.000 0.477 225 G N -0.195 108.393 108.800 -0.352 0.000 3.814 225 G HA2 0.161 4.121 3.960 -0.000 0.000 0.293 225 G HA3 0.161 4.121 3.960 -0.000 0.000 0.293 225 G C -0.023 174.905 174.900 0.047 0.000 1.243 225 G CA -0.206 44.970 45.100 0.127 0.000 1.053 225 G HN 0.011 nan 8.290 nan 0.000 0.562 226 T N -0.324 114.210 114.554 -0.033 0.000 2.762 226 T HA 0.788 5.138 4.350 -0.000 0.000 0.272 226 T C -0.842 173.848 174.700 -0.017 0.000 0.982 226 T CA -0.369 61.718 62.100 -0.022 0.000 1.013 226 T CB 1.695 70.544 68.868 -0.031 0.000 1.309 226 T HN -0.002 nan 8.240 nan 0.000 0.572 227 L N 0.745 121.963 121.223 -0.007 0.000 2.775 227 L HA 0.614 4.954 4.340 -0.000 0.000 0.263 227 L C -2.060 174.804 176.870 -0.010 0.000 1.017 227 L CA -1.030 53.800 54.840 -0.017 0.000 0.891 227 L CB 2.379 44.429 42.059 -0.015 0.000 1.482 227 L HN 0.421 nan 8.230 nan 0.000 0.410 228 L N 1.948 123.142 121.223 -0.048 0.000 2.409 228 L HA 0.468 4.808 4.340 -0.000 0.000 0.272 228 L C -0.845 175.954 176.870 -0.118 0.000 0.980 228 L CA -0.183 54.621 54.840 -0.061 0.000 0.826 228 L CB 1.562 43.586 42.059 -0.058 0.000 1.268 228 L HN 0.544 nan 8.230 nan 0.000 0.407 229 K N 7.052 127.411 120.400 -0.067 0.000 2.655 229 K HA 0.473 4.793 4.320 -0.000 0.000 0.213 229 K C -2.566 173.996 176.600 -0.064 0.000 1.126 229 K CA -1.690 54.563 56.287 -0.057 0.000 1.076 229 K CB 0.560 33.082 32.500 0.036 0.000 1.644 229 K HN 0.467 nan 8.250 nan 0.000 0.523 230 P HA 0.055 nan 4.420 nan 0.000 0.276 230 P C -0.992 176.309 177.300 0.001 0.000 1.244 230 P CA -0.366 62.672 63.100 -0.103 0.000 0.801 230 P CB 0.755 32.344 31.700 -0.184 0.000 1.006 231 N N 0.881 119.624 118.700 0.071 0.000 2.354 231 N HA 0.217 4.957 4.740 -0.000 0.000 0.246 231 N C -0.002 175.669 175.510 0.268 0.000 1.285 231 N CA -0.601 52.535 53.050 0.144 0.000 0.925 231 N CB 0.302 38.842 38.487 0.088 0.000 1.174 231 N HN 0.370 nan 8.380 nan 0.000 0.478 232 M N 1.711 121.474 119.600 0.271 0.000 2.055 232 M HA 0.214 4.694 4.480 -0.000 0.000 0.346 232 M C -1.056 175.308 176.300 0.107 0.000 1.074 232 M CA -0.928 54.529 55.300 0.262 0.000 1.009 232 M CB 0.696 33.372 32.600 0.126 0.000 1.423 232 M HN 0.415 nan 8.290 nan 0.000 0.410 233 V N 5.330 125.306 119.914 0.103 0.000 2.797 233 V HA -0.121 3.999 4.120 -0.000 0.000 0.264 233 V C 0.850 176.917 176.094 -0.045 0.000 0.949 233 V CA 0.810 63.127 62.300 0.027 0.000 1.166 233 V CB -1.804 30.037 31.823 0.030 0.000 0.901 233 V HN 0.928 nan 8.190 nan 0.000 0.464 244 T N 4.079 118.722 114.554 0.149 0.000 2.916 244 T HA 0.142 4.492 4.350 -0.000 0.000 0.303 244 T C -1.697 173.054 174.700 0.085 0.000 1.025 244 T CA -1.236 60.916 62.100 0.088 0.000 1.142 244 T CB 0.706 69.607 68.868 0.056 0.000 0.947 244 T HN 0.400 nan 8.240 nan 0.000 0.544 245 P HA -0.146 nan 4.420 nan 0.000 0.218 245 P C 1.069 178.386 177.300 0.028 0.000 1.147 245 P CA 1.012 64.130 63.100 0.030 0.000 0.827 245 P CB 0.213 31.925 31.700 0.021 0.000 0.778 246 E N -0.485 119.740 120.200 0.041 0.000 2.017 246 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 246 E C 2.127 178.757 176.600 0.050 0.000 0.997 246 E CA 1.388 57.811 56.400 0.039 0.000 0.804 246 E CB -1.002 28.722 29.700 0.039 0.000 0.757 246 E HN 0.401 nan 8.360 nan 0.000 0.448 247 Q N 0.138 119.987 119.800 0.082 0.000 1.993 247 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 247 Q C 2.291 178.334 176.000 0.072 0.000 0.984 247 Q CA 1.717 57.588 55.803 0.114 0.000 0.837 247 Q CB -0.452 28.422 28.738 0.227 0.000 0.902 247 Q HN 0.103 nan 8.270 nan 0.000 0.423 248 V N 1.387 121.339 119.914 0.063 0.000 2.363 248 V HA -0.361 3.759 4.120 -0.000 0.000 0.254 248 V C 2.217 178.301 176.094 -0.017 0.000 1.074 248 V CA 2.002 64.295 62.300 -0.011 0.000 1.069 248 V CB -1.123 30.699 31.823 -0.002 0.000 0.659 248 V HN 0.473 nan 8.190 nan 0.000 0.455 249 A N -1.055 121.762 122.820 -0.004 0.000 1.878 249 A HA -0.112 4.208 4.320 -0.000 0.000 0.213 249 A C 2.057 179.659 177.584 0.029 0.000 1.192 249 A CA 1.790 53.819 52.037 -0.013 0.000 0.619 249 A CB -0.467 18.524 19.000 -0.016 0.000 0.837 249 A HN 0.431 nan 8.150 nan 0.000 0.446 250 M N 0.869 120.492 119.600 0.038 0.000 2.605 250 M HA -0.153 4.327 4.480 -0.000 0.000 0.269 250 M C 2.193 178.535 176.300 0.069 0.000 1.064 250 M CA 2.271 57.601 55.300 0.051 0.000 1.078 250 M CB -1.215 31.417 32.600 0.054 0.000 1.234 250 M HN 0.417 nan 8.290 nan 0.000 0.483 251 A N -1.005 121.851 122.820 0.060 0.000 1.909 251 A HA -0.313 4.007 4.320 -0.000 0.000 0.221 251 A C 2.242 179.880 177.584 0.090 0.000 1.223 251 A CA 3.295 55.370 52.037 0.063 0.000 0.658 251 A CB -1.846 17.163 19.000 0.014 0.000 0.831 251 A HN 0.738 nan 8.150 nan 0.000 0.462 252 T N -0.342 114.263 114.554 0.084 0.000 2.635 252 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 252 T C 1.905 176.729 174.700 0.207 0.000 1.040 252 T CA 2.037 64.221 62.100 0.139 0.000 1.156 252 T CB -0.715 68.230 68.868 0.127 0.000 0.863 252 T HN 0.273 nan 8.240 nan 0.000 0.430 253 V N 1.971 122.010 119.914 0.208 0.000 2.270 253 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 253 V C 2.804 179.111 176.094 0.355 0.000 1.043 253 V CA 2.184 64.657 62.300 0.288 0.000 1.014 253 V CB -1.776 30.167 31.823 0.199 0.000 0.645 253 V HN 0.580 nan 8.190 nan 0.000 0.447 254 T N 1.101 115.825 114.554 0.283 0.000 2.649 254 T HA -0.335 4.015 4.350 -0.000 0.000 0.268 254 T C 2.038 176.986 174.700 0.414 0.000 1.036 254 T CA 2.089 64.460 62.100 0.452 0.000 1.157 254 T CB -0.789 68.226 68.868 0.245 0.000 0.861 254 T HN 0.608 nan 8.240 nan 0.000 0.445 255 A N 1.784 124.740 122.820 0.227 0.000 1.841 255 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 255 A C 2.457 180.097 177.584 0.094 0.000 1.199 255 A CA 1.681 53.794 52.037 0.127 0.000 0.621 255 A CB -1.077 17.985 19.000 0.103 0.000 0.835 255 A HN 0.492 nan 8.150 nan 0.000 0.445 256 L N -0.329 120.962 121.223 0.112 0.000 1.990 256 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 256 L C 2.739 179.681 176.870 0.120 0.000 1.072 256 L CA 1.816 56.635 54.840 -0.035 0.000 0.755 256 L CB -1.061 40.880 42.059 -0.197 0.000 0.889 256 L HN 0.794 nan 8.230 nan 0.000 0.432 257 H N 0.424 119.709 119.070 0.358 0.000 2.561 257 H HA -0.077 4.479 4.556 -0.000 0.000 0.278 257 H C 1.922 177.375 175.328 0.209 0.000 1.014 257 H CA 0.914 57.239 56.048 0.462 0.000 1.211 257 H CB -0.045 29.912 29.762 0.326 0.000 1.365 257 H HN 0.341 nan 8.280 nan 0.000 0.594 258 R N 0.142 120.464 120.500 -0.297 0.000 2.265 258 R HA 0.023 4.363 4.340 -0.000 0.000 0.194 258 R C 1.721 177.944 176.300 -0.129 0.000 0.931 258 R CA 1.150 57.055 56.100 -0.325 0.000 1.032 258 R CB 0.537 30.707 30.300 -0.217 0.000 0.980 258 R HN 0.572 nan 8.270 nan 0.000 0.497 259 T N -3.776 110.727 114.554 -0.085 0.000 3.176 259 T HA 0.159 4.509 4.350 -0.000 0.000 0.259 259 T C 0.577 175.154 174.700 -0.205 0.000 0.978 259 T CA -0.247 61.801 62.100 -0.087 0.000 1.050 259 T CB -0.026 68.818 68.868 -0.041 0.000 1.136 259 T HN -0.194 nan 8.240 nan 0.000 0.465 260 V N 5.037 124.745 119.914 -0.343 0.000 2.439 260 V HA 0.315 4.435 4.120 -0.000 0.000 0.271 260 V C -2.218 173.669 176.094 -0.345 0.000 1.040 260 V CA -1.604 60.262 62.300 -0.722 0.000 1.002 260 V CB 0.212 31.442 31.823 -0.988 0.000 1.000 260 V HN 0.335 nan 8.190 nan 0.000 0.477 261 P HA 0.026 nan 4.420 nan 0.000 0.270 261 P C 0.492 177.898 177.300 0.176 0.000 1.221 261 P CA 0.119 63.182 63.100 -0.061 0.000 0.788 261 P CB 0.601 32.231 31.700 -0.117 0.000 0.904 262 A N 1.213 124.127 122.820 0.158 0.000 2.238 262 A HA 0.230 4.550 4.320 -0.000 0.000 0.208 262 A C 1.750 179.396 177.584 0.104 0.000 1.177 262 A CA 1.101 53.232 52.037 0.157 0.000 0.804 262 A CB -1.116 17.889 19.000 0.008 0.000 0.823 262 A HN 0.512 nan 8.150 nan 0.000 0.482 263 A N -0.717 122.134 122.820 0.052 0.000 2.081 263 A HA 0.353 4.673 4.320 -0.000 0.000 0.214 263 A C 0.820 178.390 177.584 -0.024 0.000 1.158 263 A CA 0.285 52.313 52.037 -0.015 0.000 0.724 263 A CB -0.110 18.852 19.000 -0.063 0.000 0.826 263 A HN 0.221 nan 8.150 nan 0.000 0.463 264 V N 2.919 122.841 119.914 0.014 0.000 2.439 264 V HA 0.082 4.202 4.120 -0.000 0.000 0.271 264 V C -0.942 175.200 176.094 0.079 0.000 1.040 264 V CA -0.722 61.572 62.300 -0.009 0.000 1.002 264 V CB 1.159 32.915 31.823 -0.112 0.000 1.000 264 V HN 0.395 nan 8.190 nan 0.000 0.477 265 P HA 0.031 nan 4.420 nan 0.000 0.226 265 P C 0.575 177.920 177.300 0.075 0.000 1.153 265 P CA 0.962 64.092 63.100 0.050 0.000 0.777 265 P CB 0.571 32.271 31.700 0.001 0.000 0.794 266 G N -0.627 108.200 108.800 0.044 0.000 2.677 266 G HA2 0.587 4.547 3.960 -0.000 0.000 0.291 266 G HA3 0.587 4.547 3.960 -0.000 0.000 0.291 266 G C -1.774 173.090 174.900 -0.061 0.000 1.435 266 G CA -0.493 44.624 45.100 0.027 0.000 0.826 266 G HN -0.008 nan 8.290 nan 0.000 0.491 267 I N 1.031 121.553 120.570 -0.080 0.000 2.719 267 I HA 0.185 4.355 4.170 -0.000 0.000 0.275 267 I C -0.449 175.509 176.117 -0.264 0.000 1.228 267 I CA -0.513 60.628 61.300 -0.265 0.000 1.035 267 I CB 1.408 39.159 38.000 -0.416 0.000 1.286 267 I HN 0.400 nan 8.210 nan 0.000 0.531 268 C N 4.990 124.181 119.300 -0.181 0.000 2.383 268 C HA 0.343 4.803 4.460 -0.000 0.000 0.350 268 C C 0.535 175.505 174.990 -0.034 0.000 1.173 268 C CA -0.652 58.315 59.018 -0.085 0.000 1.645 268 C CB -1.822 25.850 27.740 -0.114 0.000 2.221 268 C HN 0.349 nan 8.230 nan 0.000 0.528 269 F N 3.194 123.210 119.950 0.110 0.000 2.496 269 F HA 0.401 4.928 4.527 -0.000 0.000 0.344 269 F C 0.692 176.703 175.800 0.352 0.000 1.155 269 F CA -0.570 57.552 58.000 0.204 0.000 1.302 269 F CB 0.337 39.484 39.000 0.247 0.000 1.159 269 F HN 0.475 nan 8.300 nan 0.000 0.595 270 L N -0.222 121.273 121.223 0.453 0.000 2.344 270 L HA 0.601 4.941 4.340 -0.000 0.000 0.272 270 L C 0.687 177.709 176.870 0.254 0.000 1.035 270 L CA -0.267 54.797 54.840 0.374 0.000 0.807 270 L CB 1.441 43.623 42.059 0.204 0.000 1.237 270 L HN 0.597 nan 8.230 nan 0.000 0.442 271 S N 0.151 115.828 115.700 -0.039 0.000 2.492 271 S HA 0.201 4.671 4.470 -0.000 0.000 0.218 271 S C 1.314 175.833 174.600 -0.135 0.000 1.016 271 S CA 0.167 58.177 58.200 -0.317 0.000 0.916 271 S CB -0.835 61.834 63.200 -0.885 0.000 0.791 271 S HN 1.551 nan 8.310 nan 0.000 0.513 272 G N 1.354 110.120 108.800 -0.056 0.000 2.158 272 G HA2 0.160 4.120 3.960 -0.000 0.000 0.257 272 G HA3 0.160 4.120 3.960 -0.000 0.000 0.257 272 G C 1.041 175.918 174.900 -0.037 0.000 0.811 272 G CA 0.272 45.357 45.100 -0.024 0.000 1.178 272 G HN 1.783 nan 8.290 nan 0.000 0.389 273 G N 0.035 108.802 108.800 -0.054 0.000 2.238 273 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 273 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 273 G C 0.597 175.462 174.900 -0.058 0.000 0.996 273 G CA 0.305 45.378 45.100 -0.044 0.000 0.632 273 G HN 0.857 nan 8.290 nan 0.000 0.503 274 M N 2.633 122.177 119.600 -0.093 0.000 2.228 274 M HA 0.399 4.879 4.480 -0.000 0.000 0.351 274 M C 1.333 177.572 176.300 -0.102 0.000 1.233 274 M CA 0.305 55.545 55.300 -0.099 0.000 1.129 274 M CB 1.051 33.568 32.600 -0.138 0.000 1.604 274 M HN 0.554 nan 8.290 nan 0.000 0.457 275 S N 1.881 117.541 115.700 -0.067 0.000 2.572 275 S HA 0.056 4.526 4.470 -0.000 0.000 0.279 275 S C 0.771 175.329 174.600 -0.071 0.000 1.341 275 S CA -0.506 57.663 58.200 -0.053 0.000 1.043 275 S CB 0.655 63.838 63.200 -0.028 0.000 0.887 275 S HN 0.785 nan 8.310 nan 0.000 0.516 276 E N 0.854 121.020 120.200 -0.056 0.000 2.208 276 E HA -0.279 4.071 4.350 -0.000 0.000 0.202 276 E C 1.628 178.185 176.600 -0.072 0.000 1.014 276 E CA 1.785 58.148 56.400 -0.061 0.000 0.819 276 E CB -0.133 29.552 29.700 -0.024 0.000 0.735 276 E HN 0.851 nan 8.360 nan 0.000 0.469 277 E N 0.716 120.891 120.200 -0.043 0.000 2.112 277 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 277 E C 1.403 177.978 176.600 -0.041 0.000 0.979 277 E CA 1.020 57.405 56.400 -0.026 0.000 0.814 277 E CB 0.141 29.852 29.700 0.018 0.000 0.762 277 E HN 0.177 nan 8.360 nan 0.000 0.460 278 D N 0.011 120.383 120.400 -0.046 0.000 2.149 278 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 278 D C 1.691 177.945 176.300 -0.077 0.000 0.972 278 D CA 1.263 55.235 54.000 -0.047 0.000 0.835 278 D CB -0.289 40.486 40.800 -0.041 0.000 0.966 278 D HN 0.283 nan 8.370 nan 0.000 0.476 279 A N 0.513 123.261 122.820 -0.120 0.000 2.019 279 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 279 A C 2.283 179.853 177.584 -0.023 0.000 1.164 279 A CA 1.659 53.608 52.037 -0.146 0.000 0.644 279 A CB -0.550 18.215 19.000 -0.391 0.000 0.805 279 A HN 0.192 nan 8.150 nan 0.000 0.449 280 T N 0.040 114.520 114.554 -0.123 0.000 2.894 280 T HA 0.076 4.426 4.350 -0.000 0.000 0.258 280 T C 1.820 176.395 174.700 -0.208 0.000 1.043 280 T CA 1.029 62.959 62.100 -0.284 0.000 1.141 280 T CB -0.283 68.223 68.868 -0.604 0.000 0.873 280 T HN 0.349 nan 8.240 nan 0.000 0.449 281 L N 1.281 122.450 121.223 -0.090 0.000 2.017 281 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 281 L C 2.481 179.345 176.870 -0.011 0.000 1.073 281 L CA 1.246 56.093 54.840 0.012 0.000 0.745 281 L CB -0.748 41.332 42.059 0.034 0.000 0.894 281 L HN 0.193 nan 8.230 nan 0.000 0.432 282 N N 0.102 118.777 118.700 -0.041 0.000 2.084 282 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 282 N C 1.633 177.076 175.510 -0.112 0.000 1.030 282 N CA 1.011 54.020 53.050 -0.070 0.000 0.849 282 N CB -0.482 37.953 38.487 -0.087 0.000 1.012 282 N HN 0.119 nan 8.380 nan 0.000 0.423 283 L N 1.183 122.350 121.223 -0.093 0.000 2.046 283 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 283 L C 1.743 178.586 176.870 -0.045 0.000 1.077 283 L CA 1.656 56.439 54.840 -0.095 0.000 0.747 283 L CB -1.302 40.764 42.059 0.011 0.000 0.896 283 L HN 0.153 nan 8.230 nan 0.000 0.432 284 N N -0.074 118.612 118.700 -0.024 0.000 2.013 284 N HA -0.210 4.530 4.740 -0.000 0.000 0.195 284 N C 1.901 177.425 175.510 0.023 0.000 1.051 284 N CA 2.213 55.282 53.050 0.030 0.000 0.851 284 N CB -0.490 38.053 38.487 0.094 0.000 1.044 284 N HN 0.465 nan 8.380 nan 0.000 0.422 285 A N 0.900 123.728 122.820 0.013 0.000 1.881 285 A HA -0.234 4.085 4.320 -0.000 0.000 0.219 285 A C 2.404 179.987 177.584 -0.002 0.000 1.215 285 A CA 2.047 54.089 52.037 0.008 0.000 0.648 285 A CB -1.355 17.646 19.000 0.001 0.000 0.832 285 A HN 0.503 nan 8.150 nan 0.000 0.455 286 I N -0.143 120.405 120.570 -0.037 0.000 2.236 286 I HA -0.313 3.857 4.170 -0.000 0.000 0.249 286 I C 1.968 178.106 176.117 0.036 0.000 1.102 286 I CA 1.514 62.796 61.300 -0.030 0.000 1.365 286 I CB -0.412 37.489 38.000 -0.165 0.000 1.051 286 I HN 0.382 nan 8.210 nan 0.000 0.420 287 N N 0.227 118.949 118.700 0.038 0.000 2.494 287 N HA 0.026 4.766 4.740 -0.000 0.000 0.182 287 N C 1.607 177.138 175.510 0.035 0.000 1.076 287 N CA 0.791 53.876 53.050 0.057 0.000 0.908 287 N CB 0.298 38.825 38.487 0.066 0.000 0.967 287 N HN 0.387 nan 8.380 nan 0.000 0.449 288 L N -0.323 120.915 121.223 0.026 0.000 2.590 288 L HA 0.185 4.525 4.340 -0.000 0.000 0.227 288 L C 0.786 177.661 176.870 0.008 0.000 1.099 288 L CA -0.286 54.564 54.840 0.016 0.000 0.872 288 L CB 0.350 42.420 42.059 0.019 0.000 1.088 288 L HN 0.039 nan 8.230 nan 0.000 0.479 289 C N 3.433 122.739 119.300 0.012 0.000 2.596 289 C HA 0.077 4.537 4.460 -0.000 0.000 0.414 289 C C -1.058 173.922 174.990 -0.017 0.000 1.396 289 C CA -1.070 57.951 59.018 0.004 0.000 1.698 289 C CB 0.062 27.813 27.740 0.018 0.000 2.572 289 C HN 0.161 nan 8.230 nan 0.000 0.604 290 P HA 0.161 nan 4.420 nan 0.000 0.228 290 P C -0.517 176.735 177.300 -0.080 0.000 1.748 290 P CA 0.336 63.410 63.100 -0.044 0.000 0.909 290 P CB -0.289 31.394 31.700 -0.028 0.000 1.882 291 L N 1.205 122.358 121.223 -0.116 0.000 2.309 291 L HA 0.606 4.946 4.340 -0.000 0.000 0.261 291 L C -2.363 174.373 176.870 -0.223 0.000 1.021 291 L CA -2.695 52.008 54.840 -0.227 0.000 0.823 291 L CB 1.803 43.655 42.059 -0.344 0.000 1.366 291 L HN -0.135 nan 8.230 nan 0.000 0.423 292 P HA 0.247 nan 4.420 nan 0.000 0.271 292 P C -1.077 176.033 177.300 -0.316 0.000 1.218 292 P CA -0.067 62.904 63.100 -0.214 0.000 0.780 292 P CB 0.439 32.067 31.700 -0.119 0.000 0.901 293 K N 2.316 122.440 120.400 -0.460 0.000 3.157 293 K HA 0.156 4.476 4.320 -0.000 0.000 0.173 293 K C -2.014 173.967 176.600 -1.032 0.000 1.127 293 K CA -0.839 54.926 56.287 -0.869 0.000 0.849 293 K CB 1.133 33.403 32.500 -0.384 0.000 1.038 293 K HN 0.347 nan 8.250 nan 0.000 0.603 294 P HA -0.149 nan 4.420 nan 0.000 0.240 294 P C -0.844 176.019 177.300 -0.728 0.000 1.186 294 P CA 0.682 63.299 63.100 -0.805 0.000 0.755 294 P CB -0.062 31.281 31.700 -0.594 0.000 0.870 295 W N -0.832 120.462 121.300 -0.011 0.000 3.129 295 W HA 0.384 5.044 4.660 -0.000 0.000 0.333 295 W C -0.324 176.195 176.519 -0.001 0.000 1.141 295 W CA -1.388 55.945 57.345 -0.021 0.000 1.224 295 W CB 0.579 30.010 29.460 -0.048 0.000 1.393 295 W HN -0.389 nan 8.180 nan 0.000 0.499 296 K N 3.268 123.802 120.400 0.223 0.000 2.440 296 K HA 0.003 4.323 4.320 -0.000 0.000 0.275 296 K C -0.185 176.548 176.600 0.222 0.000 1.082 296 K CA 0.388 56.769 56.287 0.157 0.000 1.135 296 K CB 0.362 32.909 32.500 0.079 0.000 0.864 296 K HN 0.470 nan 8.250 nan 0.000 0.479 297 L N 2.895 124.271 121.223 0.255 0.000 2.315 297 L HA 0.099 4.439 4.340 -0.000 0.000 0.278 297 L C 1.003 178.048 176.870 0.292 0.000 1.088 297 L CA -0.118 54.935 54.840 0.356 0.000 0.899 297 L CB 0.956 43.281 42.059 0.444 0.000 1.277 297 L HN 0.549 nan 8.230 nan 0.000 0.431 298 S N 2.479 118.306 115.700 0.212 0.000 2.505 298 S HA 0.742 5.212 4.470 -0.000 0.000 0.273 298 S C -0.689 174.031 174.600 0.200 0.000 1.123 298 S CA -0.435 57.831 58.200 0.111 0.000 1.006 298 S CB 0.856 63.961 63.200 -0.159 0.000 1.243 298 S HN 0.315 nan 8.310 nan 0.000 0.498 299 F N -0.520 119.348 119.950 -0.137 0.000 2.591 299 F HA 0.761 5.288 4.527 -0.000 0.000 0.309 299 F C -0.462 175.149 175.800 -0.315 0.000 1.098 299 F CA -0.799 56.929 58.000 -0.453 0.000 0.937 299 F CB 1.635 39.858 39.000 -1.294 0.000 1.250 299 F HN 0.274 nan 8.300 nan 0.000 0.447 300 S N 2.830 118.527 115.700 -0.004 0.000 2.112 300 S HA 0.447 4.917 4.470 -0.000 0.000 0.151 300 S C -1.354 173.524 174.600 0.464 0.000 1.723 300 S CA -0.299 57.979 58.200 0.130 0.000 1.263 300 S CB -0.360 62.917 63.200 0.127 0.000 1.194 300 S HN 0.654 nan 8.310 nan 0.000 0.419 301 Y N 0.366 120.853 120.300 0.311 0.000 2.376 301 Y HA 0.572 5.122 4.550 -0.000 0.000 0.325 301 Y C 1.418 177.435 175.900 0.194 0.000 1.199 301 Y CA -0.944 57.300 58.100 0.241 0.000 1.206 301 Y CB 1.732 40.332 38.460 0.233 0.000 1.229 301 Y HN 0.552 nan 8.280 nan 0.000 0.480 302 G N 1.133 110.112 108.800 0.298 0.000 2.485 302 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.192 302 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.192 302 G C 0.974 175.970 174.900 0.160 0.000 1.368 302 G CA -0.301 44.920 45.100 0.202 0.000 0.685 302 G HN 0.472 nan 8.290 nan 0.000 0.608 303 R N 1.733 122.288 120.500 0.091 0.000 2.105 303 R HA 0.119 4.459 4.340 -0.000 0.000 0.239 303 R C 2.497 178.824 176.300 0.045 0.000 1.135 303 R CA 1.562 57.693 56.100 0.052 0.000 0.967 303 R CB -1.056 29.246 30.300 0.003 0.000 0.861 303 R HN 0.343 nan 8.270 nan 0.000 0.442 304 A N 0.075 122.899 122.820 0.007 0.000 2.216 304 A HA 0.049 4.369 4.320 -0.000 0.000 0.214 304 A C 1.759 179.402 177.584 0.097 0.000 1.160 304 A CA 0.921 52.948 52.037 -0.016 0.000 0.725 304 A CB -0.253 18.609 19.000 -0.230 0.000 0.784 304 A HN 0.266 nan 8.150 nan 0.000 0.472 305 L N -2.532 118.799 121.223 0.179 0.000 2.672 305 L HA 0.105 4.445 4.340 -0.000 0.000 0.236 305 L C 2.330 179.375 176.870 0.292 0.000 1.092 305 L CA 0.302 55.273 54.840 0.218 0.000 0.887 305 L CB 0.117 42.362 42.059 0.309 0.000 1.168 305 L HN 0.336 nan 8.230 nan 0.000 0.502 306 Q N -0.319 119.627 119.800 0.243 0.000 2.387 306 Q HA 0.157 4.497 4.340 -0.000 0.000 0.208 306 Q C 2.368 178.493 176.000 0.208 0.000 0.935 306 Q CA 0.732 56.702 55.803 0.279 0.000 0.891 306 Q CB 0.084 28.997 28.738 0.291 0.000 1.007 306 Q HN 0.370 nan 8.270 nan 0.000 0.548 307 A N 1.775 124.671 122.820 0.126 0.000 1.920 307 A HA -0.391 3.929 4.320 -0.000 0.000 0.229 307 A C 2.241 179.872 177.584 0.079 0.000 1.516 307 A CA 3.021 55.101 52.037 0.073 0.000 0.714 307 A CB -1.363 17.662 19.000 0.043 0.000 0.845 307 A HN 0.523 nan 8.150 nan 0.000 0.493 308 S N -0.531 115.228 115.700 0.099 0.000 2.357 308 S HA 0.189 4.659 4.470 -0.000 0.000 0.221 308 S C 2.201 176.887 174.600 0.143 0.000 1.031 308 S CA 1.548 59.807 58.200 0.098 0.000 0.982 308 S CB -0.960 62.291 63.200 0.086 0.000 0.853 308 S HN 1.306 nan 8.310 nan 0.000 0.458 309 A N 2.071 125.017 122.820 0.211 0.000 1.883 309 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 309 A C 2.288 180.078 177.584 0.342 0.000 1.186 309 A CA 1.756 53.965 52.037 0.286 0.000 0.624 309 A CB -1.084 18.123 19.000 0.344 0.000 0.822 309 A HN 0.517 nan 8.150 nan 0.000 0.444 310 L N -0.248 121.145 121.223 0.284 0.000 2.046 310 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 310 L C 2.644 179.517 176.870 0.005 0.000 1.077 310 L CA 2.227 57.011 54.840 -0.092 0.000 0.747 310 L CB -0.802 41.064 42.059 -0.321 0.000 0.896 310 L HN 0.349 nan 8.230 nan 0.000 0.432 311 A N -0.995 121.847 122.820 0.037 0.000 2.067 311 A HA 0.045 4.365 4.320 -0.000 0.000 0.219 311 A C 2.306 179.921 177.584 0.051 0.000 1.158 311 A CA 1.347 53.395 52.037 0.019 0.000 0.661 311 A CB -0.831 18.180 19.000 0.019 0.000 0.801 311 A HN 0.530 nan 8.150 nan 0.000 0.452 312 A N -2.172 120.719 122.820 0.119 0.000 2.123 312 A HA 0.107 4.427 4.320 -0.000 0.000 0.214 312 A C 1.766 179.468 177.584 0.197 0.000 1.152 312 A CA 1.054 53.172 52.037 0.135 0.000 0.728 312 A CB -0.499 18.591 19.000 0.150 0.000 0.814 312 A HN 0.812 nan 8.150 nan 0.000 0.464 313 W N 0.285 121.599 121.300 0.023 0.000 2.539 313 W HA 0.245 4.905 4.660 -0.000 0.000 0.299 313 W C 1.561 178.069 176.519 -0.018 0.000 1.165 313 W CA 1.443 58.807 57.345 0.032 0.000 1.400 313 W CB -0.474 29.037 29.460 0.086 0.000 1.123 313 W HN 0.574 nan 8.180 nan 0.000 0.533 314 G N 0.371 109.014 108.800 -0.262 0.000 2.269 314 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.277 314 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.277 314 G C 1.321 175.714 174.900 -0.845 0.000 1.008 314 G CA 1.413 46.238 45.100 -0.459 0.000 0.774 314 G HN 1.586 nan 8.290 nan 0.000 0.511 315 G N -1.080 106.581 108.800 -1.899 0.000 2.299 315 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.237 315 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.237 315 G C 0.484 174.844 174.900 -0.901 0.000 1.027 315 G CA 0.782 44.841 45.100 -1.735 0.000 0.619 315 G HN 1.180 nan 8.290 nan 0.000 0.513 316 K N 1.538 121.579 120.400 -0.599 0.000 2.237 316 K HA 0.544 4.864 4.320 -0.000 0.000 0.283 316 K C 1.515 178.160 176.600 0.075 0.000 1.080 316 K CA 0.224 56.406 56.287 -0.175 0.000 0.965 316 K CB 0.974 33.410 32.500 -0.106 0.000 1.098 316 K HN 0.484 nan 8.250 nan 0.000 0.434 317 A N 2.853 125.808 122.820 0.225 0.000 2.285 317 A HA -0.188 4.132 4.320 -0.000 0.000 0.214 317 A C 1.979 179.692 177.584 0.215 0.000 1.188 317 A CA 1.762 54.009 52.037 0.350 0.000 0.707 317 A CB -0.363 18.795 19.000 0.262 0.000 0.771 317 A HN 0.776 nan 8.150 nan 0.000 0.488 318 A N -0.260 122.647 122.820 0.144 0.000 2.169 318 A HA 0.015 4.335 4.320 -0.000 0.000 0.212 318 A C 1.189 178.841 177.584 0.113 0.000 1.153 318 A CA 0.710 52.808 52.037 0.101 0.000 0.756 318 A CB -0.139 18.896 19.000 0.058 0.000 0.813 318 A HN 0.501 nan 8.150 nan 0.000 0.471 319 N N -0.141 118.658 118.700 0.164 0.000 2.380 319 N HA 0.048 4.788 4.740 -0.000 0.000 0.255 319 N C 0.971 176.613 175.510 0.220 0.000 1.158 319 N CA 0.023 53.175 53.050 0.170 0.000 0.878 319 N CB 0.524 39.105 38.487 0.157 0.000 1.138 319 N HN 0.595 nan 8.380 nan 0.000 0.509 320 K N 1.668 122.184 120.400 0.193 0.000 2.044 320 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 320 K C 1.599 178.253 176.600 0.091 0.000 1.049 320 K CA 1.393 57.759 56.287 0.133 0.000 0.927 320 K CB 0.185 32.739 32.500 0.091 0.000 0.713 320 K HN 0.195 nan 8.250 nan 0.000 0.443 321 E N -0.359 119.893 120.200 0.087 0.000 2.106 321 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 321 E C 1.781 178.433 176.600 0.085 0.000 0.984 321 E CA 0.891 57.335 56.400 0.073 0.000 0.806 321 E CB -0.094 29.644 29.700 0.063 0.000 0.750 321 E HN 0.448 nan 8.360 nan 0.000 0.458 322 A N 0.325 123.206 122.820 0.101 0.000 1.902 322 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 322 A C 2.359 180.023 177.584 0.132 0.000 1.181 322 A CA 1.980 54.081 52.037 0.106 0.000 0.623 322 A CB -0.909 18.155 19.000 0.107 0.000 0.818 322 A HN 0.323 nan 8.150 nan 0.000 0.443 323 T N 0.323 114.975 114.554 0.163 0.000 2.643 323 T HA -0.188 4.162 4.350 -0.000 0.000 0.264 323 T C 1.972 176.760 174.700 0.147 0.000 1.045 323 T CA 1.661 63.876 62.100 0.191 0.000 1.155 323 T CB -0.405 68.590 68.868 0.212 0.000 0.863 323 T HN 0.610 nan 8.240 nan 0.000 0.420 324 Q N 0.364 120.219 119.800 0.091 0.000 2.376 324 Q HA -0.135 4.205 4.340 -0.000 0.000 0.211 324 Q C 2.242 178.340 176.000 0.164 0.000 0.986 324 Q CA 0.834 56.705 55.803 0.113 0.000 0.886 324 Q CB -0.042 28.732 28.738 0.061 0.000 0.927 324 Q HN 0.457 nan 8.270 nan 0.000 0.457 325 E N 0.312 120.587 120.200 0.126 0.000 2.060 325 E HA -0.026 4.324 4.350 -0.000 0.000 0.189 325 E C 1.959 178.618 176.600 0.099 0.000 0.974 325 E CA 0.924 57.382 56.400 0.096 0.000 0.808 325 E CB -0.226 29.519 29.700 0.075 0.000 0.768 325 E HN 0.301 nan 8.360 nan 0.000 0.453 326 A N 0.585 123.480 122.820 0.125 0.000 2.024 326 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 326 A C 1.977 179.647 177.584 0.144 0.000 1.164 326 A CA 1.144 53.253 52.037 0.120 0.000 0.643 326 A CB -0.625 18.458 19.000 0.138 0.000 0.806 326 A HN 0.277 nan 8.150 nan 0.000 0.451 327 F N -0.685 119.281 119.950 0.027 0.000 2.270 327 F HA 0.041 4.568 4.527 -0.000 0.000 0.295 327 F C 2.062 177.861 175.800 -0.000 0.000 1.087 327 F CA 1.164 59.166 58.000 0.004 0.000 1.365 327 F CB -0.119 38.854 39.000 -0.045 0.000 1.056 327 F HN 0.055 nan 8.300 nan 0.000 0.506 328 M N 0.579 120.120 119.600 -0.098 0.000 2.229 328 M HA -0.157 4.323 4.480 -0.000 0.000 0.264 328 M C 2.208 178.405 176.300 -0.172 0.000 1.063 328 M CA 1.334 56.522 55.300 -0.187 0.000 1.114 328 M CB -1.036 31.553 32.600 -0.017 0.000 1.387 328 M HN 0.219 nan 8.290 nan 0.000 0.420 329 K N -0.113 120.232 120.400 -0.092 0.000 2.001 329 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 329 K C 2.078 178.619 176.600 -0.099 0.000 1.048 329 K CA 1.335 57.589 56.287 -0.054 0.000 0.932 329 K CB 0.130 32.629 32.500 -0.002 0.000 0.715 329 K HN -0.010 nan 8.250 nan 0.000 0.437 330 R N 0.450 120.868 120.500 -0.137 0.000 2.075 330 R HA 0.005 4.345 4.340 -0.000 0.000 0.232 330 R C 2.102 178.227 176.300 -0.291 0.000 1.126 330 R CA 1.443 57.438 56.100 -0.174 0.000 0.963 330 R CB -0.913 29.325 30.300 -0.102 0.000 0.858 330 R HN 0.351 nan 8.270 nan 0.000 0.435 331 A N 0.310 122.883 122.820 -0.411 0.000 1.865 331 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 331 A C 2.188 179.632 177.584 -0.233 0.000 1.191 331 A CA 1.921 53.718 52.037 -0.401 0.000 0.623 331 A CB -0.474 18.152 19.000 -0.623 0.000 0.826 331 A HN 0.243 nan 8.150 nan 0.000 0.444 332 M N -0.878 118.615 119.600 -0.177 0.000 2.099 332 M HA -0.080 4.400 4.480 -0.000 0.000 0.262 332 M C 2.604 178.865 176.300 -0.065 0.000 1.067 332 M CA 1.228 56.480 55.300 -0.081 0.000 1.124 332 M CB -0.477 32.099 32.600 -0.041 0.000 1.353 332 M HN 0.483 nan 8.290 nan 0.000 0.410 333 A N 1.142 123.916 122.820 -0.076 0.000 1.903 333 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 333 A C 1.745 179.131 177.584 -0.331 0.000 1.191 333 A CA 2.568 54.566 52.037 -0.064 0.000 0.638 333 A CB -1.148 17.779 19.000 -0.123 0.000 0.823 333 A HN 0.554 nan 8.150 nan 0.000 0.451 334 N N -1.507 116.906 118.700 -0.478 0.000 2.494 334 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 334 N C 1.376 176.629 175.510 -0.428 0.000 1.076 334 N CA 0.923 53.548 53.050 -0.708 0.000 0.908 334 N CB -0.491 37.139 38.487 -1.429 0.000 0.967 334 N HN 0.614 nan 8.380 nan 0.000 0.449 335 C N 0.552 119.755 119.300 -0.162 0.000 2.448 335 C HA 0.059 4.519 4.460 -0.000 0.000 0.280 335 C C 2.111 177.143 174.990 0.070 0.000 1.398 335 C CA 0.526 59.597 59.018 0.088 0.000 1.774 335 C CB -0.750 27.036 27.740 0.077 0.000 1.888 335 C HN 0.432 nan 8.230 nan 0.000 0.519 336 Q N 0.548 120.374 119.800 0.043 0.000 2.163 336 Q HA 0.056 4.396 4.340 -0.000 0.000 0.198 336 Q C 2.559 178.623 176.000 0.106 0.000 0.954 336 Q CA 1.347 57.218 55.803 0.114 0.000 0.851 336 Q CB -0.417 28.466 28.738 0.242 0.000 0.928 336 Q HN 0.723 nan 8.270 nan 0.000 0.459 337 A N 1.654 124.481 122.820 0.011 0.000 1.972 337 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 337 A C 2.319 179.936 177.584 0.054 0.000 1.169 337 A CA 1.539 53.574 52.037 -0.004 0.000 0.635 337 A CB -0.575 18.332 19.000 -0.155 0.000 0.810 337 A HN 0.365 nan 8.150 nan 0.000 0.446 338 A N -0.739 122.138 122.820 0.094 0.000 2.015 338 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 338 A C 1.910 179.557 177.584 0.106 0.000 1.163 338 A CA 1.531 53.659 52.037 0.151 0.000 0.646 338 A CB -0.197 18.941 19.000 0.230 0.000 0.806 338 A HN 0.475 nan 8.150 nan 0.000 0.448 339 K N -1.489 118.963 120.400 0.087 0.000 2.387 339 K HA 0.256 4.576 4.320 -0.000 0.000 0.203 339 K C 0.806 177.442 176.600 0.061 0.000 1.030 339 K CA 0.358 56.684 56.287 0.066 0.000 1.099 339 K CB 0.284 32.818 32.500 0.056 0.000 0.863 339 K HN 0.524 nan 8.250 nan 0.000 0.529 340 G N 2.449 111.292 108.800 0.072 0.000 2.258 340 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.274 340 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.274 340 G C 0.451 175.393 174.900 0.070 0.000 1.021 340 G CA 0.659 45.801 45.100 0.069 0.000 0.798 340 G HN 0.476 nan 8.290 nan 0.000 0.507 341 Q N -1.903 117.946 119.800 0.082 0.000 2.282 341 Q HA 0.272 4.612 4.340 -0.000 0.000 0.206 341 Q C 0.937 176.978 176.000 0.068 0.000 0.878 341 Q CA -0.505 55.333 55.803 0.057 0.000 0.944 341 Q CB 0.700 29.462 28.738 0.041 0.000 1.100 341 Q HN 0.645 nan 8.270 nan 0.000 0.509 342 Y N 1.624 121.918 120.300 -0.010 0.000 2.459 342 Y HA 0.123 4.673 4.550 -0.000 0.000 0.349 342 Y C 0.209 176.101 175.900 -0.014 0.000 1.266 342 Y CA -0.101 57.988 58.100 -0.018 0.000 1.483 342 Y CB 0.515 38.959 38.460 -0.026 0.000 1.362 342 Y HN -0.096 nan 8.280 nan 0.000 0.628 343 V N 0.000 119.492 119.914 -0.703 0.000 2.409 343 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 343 V CA 0.000 62.064 62.300 -0.393 0.000 1.235 343 V CB 0.000 31.671 31.823 -0.253 0.000 1.184 343 V HN 0.000 nan 8.190 nan 0.000 0.556