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 2p4b_1_A DATA FIRST_RESID 26 DATA SEQUENCE ASGALLQQMN LASQSLNYEL SFISINKQGV ESLRYRHARL DNRPLAQLLQ DATA SEQUENCE MDGPRREVVQ RGNEISYFEP GLEPFTLNGD YIVDSLPSLI YTDFKRLSPY DATA SEQUENCE YDFISVGRTR IADRLCEVIR VVARDGTRYS YIVWMDTESK LPMRVDLLDR DATA SEQUENCE DGETLEQFRV IAFNVNQDIS SSMQTLAKAN LPPLXXXXXX XKAKFSWTPT DATA SEQUENCE WLPQGFSEVS SSRRPLPTMD NMPIESRLYS DGLFSFSVNV NRATPSSTDQ DATA SEQUENCE MLRTGRRTVS TSVRDNAEIT IVGELPPQTA KRIAENIKFG A 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.548 177.584 -0.060 0.000 1.274 26 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 26 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 27 S N 0.863 116.535 115.700 -0.046 0.000 2.378 27 S HA -0.196 4.274 4.470 -0.000 0.000 0.229 27 S C 2.134 176.619 174.600 -0.191 0.000 1.052 27 S CA 2.717 60.863 58.200 -0.090 0.000 1.084 27 S CB -0.459 62.736 63.200 -0.008 0.000 0.950 27 S HN 1.666 nan 8.310 nan 0.000 0.440 28 G N 0.818 109.566 108.800 -0.086 0.000 2.475 28 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.220 28 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.220 28 G C 1.451 176.180 174.900 -0.283 0.000 1.125 28 G CA 1.058 46.023 45.100 -0.225 0.000 0.755 28 G HN 0.621 nan 8.290 nan 0.000 0.565 29 A N 0.202 122.923 122.820 -0.165 0.000 1.970 29 A HA 0.245 4.565 4.320 -0.000 0.000 0.216 29 A C 2.312 179.779 177.584 -0.195 0.000 1.170 29 A CA 0.815 52.766 52.037 -0.143 0.000 0.645 29 A CB -0.175 18.776 19.000 -0.083 0.000 0.816 29 A HN 0.274 nan 8.150 nan 0.000 0.447 30 L N -0.268 120.817 121.223 -0.231 0.000 2.027 30 L HA -0.084 4.256 4.340 -0.000 0.000 0.206 30 L C 2.542 179.200 176.870 -0.353 0.000 1.074 30 L CA 1.446 56.140 54.840 -0.243 0.000 0.745 30 L CB -1.602 40.325 42.059 -0.219 0.000 0.898 30 L HN 0.380 nan 8.230 nan 0.000 0.433 31 L N -0.710 120.172 121.223 -0.568 0.000 2.081 31 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 31 L C 2.686 179.147 176.870 -0.681 0.000 1.080 31 L CA 1.230 55.519 54.840 -0.918 0.000 0.754 31 L CB -0.455 40.517 42.059 -1.812 0.000 0.893 31 L HN 0.400 nan 8.230 nan 0.000 0.433 32 Q N -0.405 119.116 119.800 -0.466 0.000 2.079 32 Q HA -0.236 4.104 4.340 -0.000 0.000 0.200 32 Q C 2.314 178.246 176.000 -0.114 0.000 0.974 32 Q CA 1.503 57.219 55.803 -0.145 0.000 0.840 32 Q CB 0.071 28.746 28.738 -0.105 0.000 0.898 32 Q HN 0.543 nan 8.270 nan 0.000 0.430 33 Q N -0.168 119.540 119.800 -0.154 0.000 2.079 33 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 33 Q C 2.077 177.998 176.000 -0.131 0.000 0.974 33 Q CA 1.363 57.095 55.803 -0.118 0.000 0.840 33 Q CB -0.178 28.490 28.738 -0.116 0.000 0.898 33 Q HN 0.472 nan 8.270 nan 0.000 0.430 34 M N 1.093 120.585 119.600 -0.181 0.000 2.149 34 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 34 M C 1.929 178.113 176.300 -0.193 0.000 1.064 34 M CA 1.384 56.565 55.300 -0.199 0.000 1.102 34 M CB -0.173 32.281 32.600 -0.244 0.000 1.369 34 M HN 0.156 nan 8.290 nan 0.000 0.408 35 N N 0.911 119.526 118.700 -0.143 0.000 2.069 35 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 35 N C 1.620 177.057 175.510 -0.122 0.000 1.031 35 N CA 1.775 54.742 53.050 -0.137 0.000 0.852 35 N CB -0.351 38.126 38.487 -0.016 0.000 1.018 35 N HN 0.475 nan 8.380 nan 0.000 0.423 36 L N 0.414 121.595 121.223 -0.071 0.000 2.072 36 L HA 0.003 4.343 4.340 -0.000 0.000 0.205 36 L C 2.682 179.542 176.870 -0.016 0.000 1.079 36 L CA 1.006 55.829 54.840 -0.027 0.000 0.752 36 L CB -0.561 41.489 42.059 -0.014 0.000 0.906 36 L HN 0.118 nan 8.230 nan 0.000 0.436 37 A N -0.279 122.509 122.820 -0.053 0.000 1.940 37 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 37 A C 2.459 180.017 177.584 -0.044 0.000 1.176 37 A CA 2.087 54.099 52.037 -0.042 0.000 0.631 37 A CB -0.593 18.351 19.000 -0.093 0.000 0.814 37 A HN 0.389 nan 8.150 nan 0.000 0.446 38 S N -0.511 115.104 115.700 -0.143 0.000 2.447 38 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 38 S C 1.854 176.412 174.600 -0.070 0.000 1.006 38 S CA 1.371 59.466 58.200 -0.175 0.000 0.957 38 S CB -0.141 62.855 63.200 -0.341 0.000 0.773 38 S HN 0.732 nan 8.310 nan 0.000 0.507 39 Q N 0.162 119.989 119.800 0.045 0.000 2.396 39 Q HA 0.098 4.437 4.340 -0.000 0.000 0.220 39 Q C 2.153 178.359 176.000 0.344 0.000 0.900 39 Q CA 0.925 56.847 55.803 0.199 0.000 0.925 39 Q CB 0.208 29.035 28.738 0.149 0.000 1.065 39 Q HN 0.645 nan 8.270 nan 0.000 0.535 40 S N -0.280 115.576 115.700 0.260 0.000 2.468 40 S HA 0.164 4.634 4.470 -0.000 0.000 0.226 40 S C 0.960 175.709 174.600 0.249 0.000 1.051 40 S CA -0.293 58.035 58.200 0.213 0.000 0.943 40 S CB -0.121 63.149 63.200 0.117 0.000 0.810 40 S HN 0.071 nan 8.310 nan 0.000 0.509 41 L N 2.490 123.910 121.223 0.328 0.000 2.453 41 L HA 0.397 4.737 4.340 -0.000 0.000 0.261 41 L C -0.168 176.994 176.870 0.488 0.000 1.179 41 L CA -0.625 54.427 54.840 0.353 0.000 0.813 41 L CB 0.077 42.324 42.059 0.314 0.000 1.110 41 L HN 0.211 nan 8.230 nan 0.000 0.466 42 N N 1.147 120.020 118.700 0.289 0.000 2.421 42 N HA 0.560 5.300 4.740 -0.000 0.000 0.285 42 N C -1.153 174.489 175.510 0.219 0.000 1.027 42 N CA -0.298 52.805 53.050 0.089 0.000 0.918 42 N CB 1.843 40.319 38.487 -0.019 0.000 1.152 42 N HN 0.548 nan 8.380 nan 0.000 0.485 43 Y N -1.816 118.523 120.300 0.066 0.000 2.702 43 Y HA 0.462 5.012 4.550 -0.000 0.000 0.336 43 Y C -1.240 174.681 175.900 0.035 0.000 1.203 43 Y CA -1.175 56.940 58.100 0.025 0.000 1.072 43 Y CB 1.338 39.851 38.460 0.088 0.000 1.327 43 Y HN 0.336 nan 8.280 nan 0.000 0.456 44 E N 2.161 122.451 120.200 0.151 0.000 2.246 44 E HA 0.623 4.973 4.350 -0.000 0.000 0.266 44 E C -2.057 174.708 176.600 0.274 0.000 0.880 44 E CA -0.789 55.689 56.400 0.130 0.000 0.762 44 E CB 1.625 31.342 29.700 0.028 0.000 1.180 44 E HN 0.770 nan 8.360 nan 0.000 0.416 45 L N 2.645 124.119 121.223 0.420 0.000 2.341 45 L HA 0.450 4.790 4.340 -0.000 0.000 0.278 45 L C -0.268 176.881 176.870 0.465 0.000 1.005 45 L CA -0.823 54.306 54.840 0.482 0.000 0.818 45 L CB 2.115 44.531 42.059 0.595 0.000 1.259 45 L HN 0.384 nan 8.230 nan 0.000 0.418 46 S N 3.185 119.084 115.700 0.332 0.000 2.438 46 S HA 0.745 5.215 4.470 -0.000 0.000 0.316 46 S C -0.702 174.034 174.600 0.226 0.000 1.084 46 S CA -0.493 57.833 58.200 0.209 0.000 1.107 46 S CB 0.475 63.736 63.200 0.101 0.000 0.981 46 S HN 0.441 nan 8.310 nan 0.000 0.466 47 F N 2.524 122.479 119.950 0.009 0.000 2.824 47 F HA 0.827 5.354 4.527 -0.000 0.000 0.330 47 F C -1.090 174.658 175.800 -0.086 0.000 1.175 47 F CA -1.559 56.371 58.000 -0.116 0.000 0.974 47 F CB 0.906 39.724 39.000 -0.303 0.000 1.430 47 F HN 0.412 nan 8.300 nan 0.000 0.507 48 I N -0.261 120.308 120.570 -0.002 0.000 2.785 48 I HA 0.766 4.936 4.170 -0.000 0.000 0.302 48 I C -1.114 175.105 176.117 0.169 0.000 1.069 48 I CA -0.891 60.384 61.300 -0.041 0.000 1.045 48 I CB 2.054 40.028 38.000 -0.043 0.000 1.236 48 I HN 0.653 nan 8.210 nan 0.000 0.429 49 S N 4.935 120.715 115.700 0.132 0.000 2.552 49 S HA 0.736 5.206 4.470 -0.000 0.000 0.314 49 S C -0.875 173.798 174.600 0.121 0.000 1.099 49 S CA -0.518 57.814 58.200 0.220 0.000 1.070 49 S CB 0.674 64.035 63.200 0.269 0.000 0.998 49 S HN 0.543 nan 8.310 nan 0.000 0.474 50 I N 4.990 125.629 120.570 0.115 0.000 2.509 50 I HA 0.571 4.741 4.170 -0.000 0.000 0.293 50 I C -0.287 175.877 176.117 0.078 0.000 1.020 50 I CA -0.603 60.742 61.300 0.074 0.000 1.088 50 I CB 2.074 40.101 38.000 0.045 0.000 1.267 50 I HN 0.832 nan 8.210 nan 0.000 0.430 51 N N 3.424 122.160 118.700 0.060 0.000 3.441 51 N HA 0.272 5.012 4.740 -0.000 0.000 0.313 51 N C -0.216 175.318 175.510 0.040 0.000 1.526 51 N CA -0.944 52.138 53.050 0.053 0.000 0.871 51 N CB 0.617 39.143 38.487 0.066 0.000 1.779 51 N HN 0.225 nan 8.380 nan 0.000 0.529 52 K N -0.784 119.637 120.400 0.036 0.000 2.063 52 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 52 K C 1.302 177.921 176.600 0.031 0.000 1.048 52 K CA 1.708 58.013 56.287 0.030 0.000 0.928 52 K CB -0.244 32.273 32.500 0.027 0.000 0.713 52 K HN 0.462 nan 8.250 nan 0.000 0.442 53 Q N -0.278 119.545 119.800 0.038 0.000 2.197 53 Q HA -0.068 4.272 4.340 -0.000 0.000 0.207 53 Q C 1.275 177.296 176.000 0.034 0.000 0.984 53 Q CA 1.512 57.338 55.803 0.038 0.000 0.869 53 Q CB -0.169 28.598 28.738 0.048 0.000 0.906 53 Q HN 0.451 nan 8.270 nan 0.000 0.426 54 G N -1.563 107.258 108.800 0.035 0.000 2.340 54 G HA2 0.136 4.096 3.960 -0.000 0.000 0.282 54 G HA3 0.136 4.096 3.960 -0.000 0.000 0.282 54 G C -1.690 173.228 174.900 0.029 0.000 1.312 54 G CA -0.484 44.632 45.100 0.028 0.000 0.942 54 G HN -0.026 nan 8.290 nan 0.000 0.495 55 V N 0.903 120.828 119.914 0.019 0.000 2.384 55 V HA 0.582 4.702 4.120 -0.000 0.000 0.287 55 V C 0.007 176.103 176.094 0.003 0.000 1.020 55 V CA -0.505 61.803 62.300 0.013 0.000 0.850 55 V CB 1.424 33.247 31.823 0.000 0.000 0.987 55 V HN 0.651 nan 8.190 nan 0.000 0.436 56 E N 2.304 122.506 120.200 0.003 0.000 2.151 56 E HA 0.423 4.773 4.350 -0.000 0.000 0.275 56 E C -0.683 175.860 176.600 -0.095 0.000 0.936 56 E CA -0.353 56.033 56.400 -0.023 0.000 0.777 56 E CB 1.667 31.371 29.700 0.008 0.000 1.108 56 E HN 0.642 nan 8.360 nan 0.000 0.401 57 S N 3.586 119.221 115.700 -0.107 0.000 2.465 57 S HA 0.412 4.882 4.470 -0.000 0.000 0.279 57 S C -0.408 174.049 174.600 -0.238 0.000 1.201 57 S CA -0.417 57.684 58.200 -0.165 0.000 1.053 57 S CB 0.176 63.317 63.200 -0.098 0.000 0.953 57 S HN 0.308 nan 8.310 nan 0.000 0.488 58 L N 2.681 123.629 121.223 -0.459 0.000 2.424 58 L HA 0.644 4.984 4.340 -0.000 0.000 0.258 58 L C -0.218 176.392 176.870 -0.432 0.000 0.995 58 L CA -0.767 53.779 54.840 -0.489 0.000 0.821 58 L CB 2.040 43.683 42.059 -0.693 0.000 1.383 58 L HN 0.421 nan 8.230 nan 0.000 0.410 59 R N 0.879 121.326 120.500 -0.087 0.000 2.561 59 R HA 0.467 4.807 4.340 -0.000 0.000 0.297 59 R C -2.064 174.433 176.300 0.328 0.000 0.969 59 R CA -0.655 55.520 56.100 0.125 0.000 0.879 59 R CB 1.752 32.093 30.300 0.068 0.000 1.178 59 R HN 0.606 nan 8.270 nan 0.000 0.445 60 Y N 3.856 124.359 120.300 0.338 0.000 2.328 60 Y HA 0.438 4.988 4.550 -0.000 0.000 0.333 60 Y C -0.964 175.035 175.900 0.165 0.000 0.958 60 Y CA -0.728 57.554 58.100 0.303 0.000 1.167 60 Y CB 1.101 39.825 38.460 0.440 0.000 1.151 60 Y HN 0.499 nan 8.280 nan 0.000 0.470 61 R N 4.808 125.115 120.500 -0.323 0.000 2.393 61 R HA 0.357 4.697 4.340 -0.000 0.000 0.310 61 R C -1.256 174.644 176.300 -0.666 0.000 0.968 61 R CA -0.706 55.168 56.100 -0.376 0.000 0.867 61 R CB 1.119 31.284 30.300 -0.225 0.000 1.124 61 R HN 0.702 nan 8.270 nan 0.000 0.450 62 H N 1.084 119.665 119.070 -0.815 0.000 2.851 62 H HA 0.737 5.293 4.556 -0.000 0.000 0.372 62 H C -1.947 173.070 175.328 -0.519 0.000 1.158 62 H CA -0.577 55.007 56.048 -0.774 0.000 1.159 62 H CB 2.203 31.360 29.762 -1.008 0.000 1.757 62 H HN 0.756 nan 8.280 nan 0.000 0.546 63 A N 3.650 125.856 122.820 -1.024 0.000 2.604 63 A HA 0.504 4.823 4.320 -0.000 0.000 0.295 63 A C -1.471 175.746 177.584 -0.612 0.000 1.067 63 A CA -0.804 50.840 52.037 -0.654 0.000 0.683 63 A CB 1.949 20.746 19.000 -0.338 0.000 1.281 63 A HN 0.627 nan 8.150 nan 0.000 0.407 64 R N 0.586 120.895 120.500 -0.319 0.000 2.343 64 R HA 0.714 5.054 4.340 -0.000 0.000 0.320 64 R C -1.800 174.441 176.300 -0.099 0.000 0.956 64 R CA -0.433 55.574 56.100 -0.155 0.000 0.836 64 R CB 1.069 31.350 30.300 -0.032 0.000 1.151 64 R HN 0.817 nan 8.270 nan 0.000 0.450 65 L N 4.268 125.443 121.223 -0.080 0.000 2.441 65 L HA 0.400 4.740 4.340 -0.000 0.000 0.270 65 L C -1.072 175.778 176.870 -0.034 0.000 0.973 65 L CA 0.110 54.916 54.840 -0.057 0.000 0.842 65 L CB 1.687 43.704 42.059 -0.069 0.000 1.239 65 L HN 0.894 nan 8.230 nan 0.000 0.406 66 D N 3.678 124.065 120.400 -0.021 0.000 2.835 66 D HA -0.237 4.403 4.640 -0.000 0.000 0.230 66 D C 0.348 176.646 176.300 -0.004 0.000 1.130 66 D CA 1.365 55.358 54.000 -0.012 0.000 0.738 66 D CB -0.845 39.947 40.800 -0.014 0.000 1.090 66 D HN 0.931 nan 8.370 nan 0.000 0.433 67 N N -0.407 118.293 118.700 0.001 0.000 2.725 67 N HA -0.291 4.449 4.740 -0.000 0.000 0.251 67 N C -0.861 174.659 175.510 0.016 0.000 1.031 67 N CA 1.577 54.635 53.050 0.014 0.000 0.720 67 N CB -0.468 38.029 38.487 0.016 0.000 0.930 67 N HN 0.728 nan 8.380 nan 0.000 0.543 68 R N 0.611 121.114 120.500 0.005 0.000 2.515 68 R HA 0.422 4.762 4.340 -0.000 0.000 0.291 68 R C -2.922 173.373 176.300 -0.009 0.000 1.046 68 R CA -1.394 54.709 56.100 0.005 0.000 0.914 68 R CB 1.629 31.925 30.300 -0.006 0.000 1.191 68 R HN -0.099 nan 8.270 nan 0.000 0.435 69 P HA 0.081 nan 4.420 nan 0.000 0.265 69 P C -1.060 176.218 177.300 -0.037 0.000 1.193 69 P CA 0.154 63.273 63.100 0.033 0.000 0.765 69 P CB 0.546 32.320 31.700 0.123 0.000 0.823 70 L N 2.681 123.821 121.223 -0.139 0.000 2.439 70 L HA 0.806 5.146 4.340 -0.000 0.000 0.270 70 L C -0.281 176.468 176.870 -0.201 0.000 0.972 70 L CA -0.482 54.263 54.840 -0.158 0.000 0.836 70 L CB 1.978 43.920 42.059 -0.196 0.000 1.255 70 L HN 0.398 nan 8.230 nan 0.000 0.404 71 A N 3.388 126.126 122.820 -0.137 0.000 2.612 71 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 71 A C -1.816 175.671 177.584 -0.161 0.000 1.075 71 A CA -0.520 51.390 52.037 -0.212 0.000 0.680 71 A CB 2.432 21.342 19.000 -0.149 0.000 1.279 71 A HN 0.607 nan 8.150 nan 0.000 0.411 72 Q N 0.635 120.303 119.800 -0.221 0.000 2.315 72 Q HA 0.628 4.968 4.340 -0.000 0.000 0.273 72 Q C -2.404 173.598 176.000 0.005 0.000 1.053 72 Q CA -0.731 55.013 55.803 -0.098 0.000 0.817 72 Q CB 2.007 30.677 28.738 -0.113 0.000 1.326 72 Q HN 0.895 nan 8.270 nan 0.000 0.423 73 L N 4.931 126.221 121.223 0.112 0.000 2.319 73 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 73 L C -1.993 174.948 176.870 0.119 0.000 1.005 73 L CA -0.534 54.444 54.840 0.230 0.000 0.828 73 L CB 1.513 43.747 42.059 0.292 0.000 1.227 73 L HN 0.687 nan 8.230 nan 0.000 0.415 74 L N 4.366 125.647 121.223 0.096 0.000 2.333 74 L HA 0.505 4.845 4.340 -0.000 0.000 0.280 74 L C -0.435 176.450 176.870 0.024 0.000 1.004 74 L CA -0.058 54.810 54.840 0.046 0.000 0.820 74 L CB 1.778 43.847 42.059 0.017 0.000 1.247 74 L HN 0.652 nan 8.230 nan 0.000 0.416 75 Q N 5.380 125.196 119.800 0.026 0.000 2.307 75 Q HA 0.161 4.501 4.340 -0.000 0.000 0.261 75 Q C 0.562 176.558 176.000 -0.008 0.000 1.051 75 Q CA -0.227 55.579 55.803 0.005 0.000 0.911 75 Q CB 1.091 29.847 28.738 0.030 0.000 1.227 75 Q HN 0.666 nan 8.270 nan 0.000 0.418 76 M N 0.756 120.335 119.600 -0.034 0.000 2.476 76 M HA 0.022 4.502 4.480 -0.000 0.000 0.262 76 M C -0.261 176.027 176.300 -0.020 0.000 1.079 76 M CA 1.005 56.287 55.300 -0.030 0.000 1.104 76 M CB -0.326 32.245 32.600 -0.049 0.000 1.409 76 M HN 0.456 nan 8.290 nan 0.000 0.467 77 D N -0.467 119.923 120.400 -0.017 0.000 2.350 77 D HA 0.608 5.248 4.640 -0.000 0.000 0.238 77 D C 0.787 177.090 176.300 0.004 0.000 0.989 77 D CA 0.413 54.409 54.000 -0.008 0.000 0.921 77 D CB 1.372 42.164 40.800 -0.012 0.000 1.297 77 D HN 0.254 nan 8.370 nan 0.000 0.490 78 G N 1.193 109.998 108.800 0.007 0.000 2.601 78 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.261 78 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.261 78 G C -2.159 172.753 174.900 0.020 0.000 1.289 78 G CA -0.929 44.180 45.100 0.014 0.000 0.920 78 G HN 0.523 nan 8.290 nan 0.000 0.571 79 P HA 0.172 nan 4.420 nan 0.000 0.264 79 P C 0.336 177.659 177.300 0.037 0.000 1.179 79 P CA 0.181 63.301 63.100 0.034 0.000 0.763 79 P CB 0.299 32.024 31.700 0.042 0.000 0.806 80 R N 4.189 124.712 120.500 0.038 0.000 3.247 80 R HA 0.058 4.397 4.340 -0.000 0.000 0.212 80 R C -0.135 176.201 176.300 0.060 0.000 1.604 80 R CA -0.180 55.943 56.100 0.039 0.000 1.279 80 R CB -0.267 30.050 30.300 0.029 0.000 1.277 80 R HN 0.388 nan 8.270 nan 0.000 0.669 81 R N 2.314 122.854 120.500 0.067 0.000 2.340 81 R HA 0.098 4.438 4.340 -0.000 0.000 0.300 81 R C -0.110 176.243 176.300 0.088 0.000 1.069 81 R CA -0.036 56.119 56.100 0.093 0.000 0.984 81 R CB 1.242 31.602 30.300 0.099 0.000 1.003 81 R HN 0.566 nan 8.270 nan 0.000 0.459 82 E N 2.063 122.330 120.200 0.112 0.000 2.340 82 E HA 0.428 4.778 4.350 -0.000 0.000 0.273 82 E C -1.548 175.102 176.600 0.083 0.000 0.891 82 E CA -0.810 55.642 56.400 0.087 0.000 0.757 82 E CB 2.116 31.850 29.700 0.058 0.000 1.231 82 E HN 0.222 nan 8.360 nan 0.000 0.439 83 V N 2.895 122.810 119.914 0.002 0.000 2.789 83 V HA 0.591 4.711 4.120 -0.000 0.000 0.311 83 V C -0.420 175.621 176.094 -0.087 0.000 1.073 83 V CA -0.758 61.440 62.300 -0.170 0.000 0.921 83 V CB 1.640 33.293 31.823 -0.284 0.000 1.009 83 V HN 0.617 nan 8.190 nan 0.000 0.426 84 V N 1.475 121.325 119.914 -0.107 0.000 2.925 84 V HA 0.760 4.880 4.120 -0.000 0.000 0.311 84 V C -0.938 175.128 176.094 -0.047 0.000 1.104 84 V CA -0.664 61.607 62.300 -0.049 0.000 0.954 84 V CB 1.773 33.583 31.823 -0.022 0.000 1.022 84 V HN 0.993 nan 8.190 nan 0.000 0.427 85 Q N 2.930 122.718 119.800 -0.020 0.000 2.333 85 Q HA 0.681 5.020 4.340 -0.000 0.000 0.267 85 Q C -0.810 175.188 176.000 -0.005 0.000 1.012 85 Q CA -0.806 55.000 55.803 0.005 0.000 0.824 85 Q CB 2.053 30.827 28.738 0.060 0.000 1.290 85 Q HN 0.890 nan 8.270 nan 0.000 0.449 86 R N 3.341 123.843 120.500 0.003 0.000 2.625 86 R HA 0.415 4.755 4.340 -0.000 0.000 0.286 86 R C 0.015 176.320 176.300 0.008 0.000 1.406 86 R CA 0.629 56.727 56.100 -0.004 0.000 1.052 86 R CB 0.624 30.922 30.300 -0.005 0.000 1.203 86 R HN 1.008 nan 8.270 nan 0.000 0.502 87 G N 3.174 111.981 108.800 0.013 0.000 2.543 87 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.286 87 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.286 87 G C -0.007 174.907 174.900 0.023 0.000 1.153 87 G CA 0.245 45.356 45.100 0.019 0.000 0.968 87 G HN 0.596 nan 8.290 nan 0.000 0.544 88 N N 2.929 121.639 118.700 0.016 0.000 2.380 88 N HA 0.259 4.999 4.740 -0.000 0.000 0.255 88 N C -0.322 175.198 175.510 0.015 0.000 1.158 88 N CA 0.418 53.475 53.050 0.011 0.000 0.878 88 N CB 0.748 39.238 38.487 0.005 0.000 1.138 88 N HN 0.689 nan 8.380 nan 0.000 0.509 89 E N 0.672 120.884 120.200 0.020 0.000 2.222 89 E HA 0.457 4.807 4.350 -0.000 0.000 0.267 89 E C -0.510 176.104 176.600 0.022 0.000 0.884 89 E CA -0.610 55.808 56.400 0.030 0.000 0.764 89 E CB 2.251 31.970 29.700 0.031 0.000 1.169 89 E HN -0.032 nan 8.360 nan 0.000 0.413 90 I N 2.355 122.944 120.570 0.033 0.000 2.439 90 I HA 0.239 4.409 4.170 -0.000 0.000 0.283 90 I C -0.544 175.536 176.117 -0.061 0.000 1.023 90 I CA -0.624 60.658 61.300 -0.030 0.000 1.100 90 I CB 1.155 39.158 38.000 0.006 0.000 1.238 90 I HN 0.344 nan 8.210 nan 0.000 0.445 91 S N 6.202 121.817 115.700 -0.141 0.000 2.475 91 S HA 0.631 5.101 4.470 -0.000 0.000 0.298 91 S C -0.876 173.465 174.600 -0.432 0.000 1.119 91 S CA -0.497 57.578 58.200 -0.208 0.000 1.085 91 S CB 1.120 64.326 63.200 0.011 0.000 1.028 91 S HN 0.296 nan 8.310 nan 0.000 0.489 92 Y N 1.920 121.749 120.300 -0.785 0.000 2.417 92 Y HA 0.481 5.031 4.550 -0.000 0.000 0.336 92 Y C -0.615 174.897 175.900 -0.647 0.000 0.961 92 Y CA -1.141 56.582 58.100 -0.629 0.000 1.215 92 Y CB 0.103 38.067 38.460 -0.827 0.000 1.120 92 Y HN 0.508 nan 8.280 nan 0.000 0.499 93 F N 1.886 121.791 119.950 -0.075 0.000 2.420 93 F HA 0.535 5.062 4.527 -0.000 0.000 0.342 93 F C 0.190 176.004 175.800 0.023 0.000 1.113 93 F CA -1.053 56.933 58.000 -0.022 0.000 1.059 93 F CB 1.561 40.540 39.000 -0.036 0.000 1.128 93 F HN 0.383 nan 8.300 nan 0.000 0.475 94 E N 4.702 125.009 120.200 0.179 0.000 2.335 94 E HA 0.343 4.693 4.350 -0.000 0.000 0.280 94 E C -2.914 173.756 176.600 0.116 0.000 0.918 94 E CA -2.407 54.075 56.400 0.138 0.000 0.765 94 E CB 2.356 32.131 29.700 0.124 0.000 1.218 94 E HN 0.227 nan 8.360 nan 0.000 0.425 95 P HA 0.113 nan 4.420 nan 0.000 0.268 95 P C 0.533 177.872 177.300 0.066 0.000 1.204 95 P CA 1.053 64.198 63.100 0.075 0.000 0.768 95 P CB 0.804 32.539 31.700 0.059 0.000 0.842 96 G N 1.778 110.614 108.800 0.060 0.000 2.143 96 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.248 96 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.248 96 G C -0.268 174.664 174.900 0.054 0.000 0.991 96 G CA 0.005 45.135 45.100 0.050 0.000 0.689 96 G HN 0.533 nan 8.290 nan 0.000 0.522 97 L N -1.221 120.042 121.223 0.066 0.000 2.465 97 L HA 0.581 4.921 4.340 -0.000 0.000 0.257 97 L C -0.223 176.693 176.870 0.077 0.000 0.988 97 L CA -1.294 53.589 54.840 0.071 0.000 0.827 97 L CB 1.944 44.056 42.059 0.089 0.000 1.397 97 L HN 0.056 nan 8.230 nan 0.000 0.410 98 E N 2.720 122.966 120.200 0.076 0.000 2.299 98 E HA 0.246 4.596 4.350 -0.000 0.000 0.272 98 E C -2.352 174.308 176.600 0.100 0.000 1.043 98 E CA -1.178 55.267 56.400 0.075 0.000 0.895 98 E CB 0.724 30.460 29.700 0.060 0.000 1.011 98 E HN 0.140 nan 8.360 nan 0.000 0.432 99 P HA 0.173 nan 4.420 nan 0.000 0.271 99 P C -1.116 176.131 177.300 -0.087 0.000 1.218 99 P CA 0.072 63.014 63.100 -0.263 0.000 0.780 99 P CB 0.306 31.733 31.700 -0.455 0.000 0.901 100 F N -1.782 118.016 119.950 -0.253 0.000 2.685 100 F HA 0.790 5.317 4.527 -0.000 0.000 0.315 100 F C -1.052 174.715 175.800 -0.055 0.000 1.126 100 F CA -0.790 57.137 58.000 -0.123 0.000 0.950 100 F CB 1.068 40.015 39.000 -0.088 0.000 1.360 100 F HN 0.054 nan 8.300 nan 0.000 0.469 101 T N 2.396 117.054 114.554 0.173 0.000 2.900 101 T HA 0.781 5.131 4.350 -0.000 0.000 0.295 101 T C -0.888 173.950 174.700 0.231 0.000 1.044 101 T CA -0.606 61.569 62.100 0.125 0.000 0.995 101 T CB 1.816 70.723 68.868 0.065 0.000 1.072 101 T HN 0.653 nan 8.240 nan 0.000 0.473 102 L N 1.440 122.791 121.223 0.213 0.000 2.322 102 L HA 0.578 4.917 4.340 -0.000 0.000 0.252 102 L C -0.080 176.856 176.870 0.111 0.000 1.055 102 L CA -1.216 53.730 54.840 0.177 0.000 0.849 102 L CB 2.039 44.233 42.059 0.225 0.000 1.446 102 L HN 0.534 nan 8.230 nan 0.000 0.416 103 N N -0.885 117.856 118.700 0.069 0.000 2.508 103 N HA 0.713 5.453 4.740 -0.000 0.000 0.285 103 N C -0.593 174.924 175.510 0.012 0.000 1.144 103 N CA -0.268 52.801 53.050 0.032 0.000 0.978 103 N CB 1.745 40.239 38.487 0.012 0.000 1.180 103 N HN 0.740 nan 8.380 nan 0.000 0.484 104 G N 0.047 108.834 108.800 -0.022 0.000 2.429 104 G HA2 0.022 3.982 3.960 -0.000 0.000 0.300 104 G HA3 0.022 3.982 3.960 -0.000 0.000 0.300 104 G C -0.846 173.992 174.900 -0.104 0.000 1.598 104 G CA -0.539 44.509 45.100 -0.087 0.000 0.863 104 G HN 0.493 nan 8.290 nan 0.000 0.614 105 D N -0.541 119.738 120.400 -0.201 0.000 2.349 105 D HA 0.185 4.825 4.640 -0.000 0.000 0.215 105 D C 0.326 176.609 176.300 -0.028 0.000 1.016 105 D CA 1.501 55.434 54.000 -0.111 0.000 0.870 105 D CB 0.284 41.024 40.800 -0.099 0.000 0.917 105 D HN 0.589 nan 8.370 nan 0.000 0.524 106 Y N -2.523 117.684 120.300 -0.155 0.000 2.765 106 Y HA 0.328 4.878 4.550 -0.000 0.000 0.350 106 Y C -1.473 174.377 175.900 -0.082 0.000 1.196 106 Y CA -1.383 56.611 58.100 -0.176 0.000 1.119 106 Y CB 0.084 38.222 38.460 -0.536 0.000 1.368 106 Y HN -0.334 nan 8.280 nan 0.000 0.463 107 I N 3.921 124.656 120.570 0.275 0.000 2.517 107 I HA 0.315 4.484 4.170 -0.000 0.000 0.285 107 I C 0.481 176.770 176.117 0.287 0.000 1.106 107 I CA -0.858 60.570 61.300 0.214 0.000 1.402 107 I CB 0.790 38.929 38.000 0.231 0.000 1.399 107 I HN 0.599 nan 8.210 nan 0.000 0.535 108 V N 3.446 123.479 119.914 0.198 0.000 2.715 108 V HA 0.170 4.290 4.120 -0.000 0.000 0.299 108 V C 0.394 176.615 176.094 0.212 0.000 1.054 108 V CA -0.640 61.787 62.300 0.213 0.000 1.077 108 V CB 0.823 32.734 31.823 0.146 0.000 0.972 108 V HN 0.911 nan 8.190 nan 0.000 0.484 109 D N 1.963 122.484 120.400 0.202 0.000 2.723 109 D HA -0.174 4.466 4.640 -0.000 0.000 0.236 109 D C 0.924 177.349 176.300 0.209 0.000 1.138 109 D CA 1.319 55.432 54.000 0.189 0.000 0.676 109 D CB -1.176 39.742 40.800 0.196 0.000 1.069 109 D HN 1.116 nan 8.370 nan 0.000 0.430 110 S N -1.570 114.212 115.700 0.136 0.000 3.290 110 S HA 0.384 4.854 4.470 -0.000 0.000 0.176 110 S C 0.945 175.423 174.600 -0.204 0.000 0.815 110 S CA -0.660 57.603 58.200 0.105 0.000 1.075 110 S CB 0.696 63.913 63.200 0.029 0.000 0.879 110 S HN 0.181 nan 8.310 nan 0.000 0.795 111 L N 2.922 123.811 121.223 -0.557 0.000 2.472 111 L HA 0.400 4.740 4.340 -0.000 0.000 0.260 111 L C -2.476 174.024 176.870 -0.615 0.000 1.209 111 L CA -1.869 52.481 54.840 -0.816 0.000 0.817 111 L CB -0.155 41.429 42.059 -0.792 0.000 1.106 111 L HN 0.255 nan 8.230 nan 0.000 0.479 112 P HA 0.008 nan 4.420 nan 0.000 0.271 112 P C 0.475 177.544 177.300 -0.385 0.000 1.226 112 P CA -0.103 62.686 63.100 -0.517 0.000 0.765 112 P CB 0.770 32.103 31.700 -0.612 0.000 0.835 113 S N 3.526 119.127 115.700 -0.166 0.000 2.462 113 S HA -0.220 4.250 4.470 -0.000 0.000 0.243 113 S C 1.675 176.142 174.600 -0.222 0.000 1.003 113 S CA 1.001 59.164 58.200 -0.061 0.000 0.970 113 S CB -1.141 62.122 63.200 0.106 0.000 0.762 113 S HN 0.375 nan 8.310 nan 0.000 0.510 114 L N 0.811 121.795 121.223 -0.397 0.000 2.127 114 L HA 0.044 4.384 4.340 -0.000 0.000 0.211 114 L C 1.968 178.579 176.870 -0.432 0.000 1.089 114 L CA 1.418 55.951 54.840 -0.511 0.000 0.757 114 L CB -0.721 40.895 42.059 -0.739 0.000 0.899 114 L HN 0.250 nan 8.230 nan 0.000 0.434 115 I N -1.061 119.194 120.570 -0.525 0.000 2.454 115 I HA -0.273 3.897 4.170 -0.000 0.000 0.254 115 I C 1.224 176.907 176.117 -0.723 0.000 1.156 115 I CA 1.397 62.321 61.300 -0.628 0.000 1.433 115 I CB -0.539 36.945 38.000 -0.861 0.000 1.082 115 I HN 0.278 nan 8.210 nan 0.000 0.432 116 Y N -0.497 119.563 120.300 -0.400 0.000 2.532 116 Y HA 0.217 4.767 4.550 -0.000 0.000 0.283 116 Y C 0.986 176.678 175.900 -0.348 0.000 1.181 116 Y CA -0.346 57.542 58.100 -0.353 0.000 1.256 116 Y CB -0.447 37.740 38.460 -0.454 0.000 1.112 116 Y HN -0.146 nan 8.280 nan 0.000 0.521 117 T N 0.952 115.217 114.554 -0.481 0.000 2.817 117 T HA -0.005 4.345 4.350 -0.000 0.000 0.293 117 T C -0.177 174.050 174.700 -0.788 0.000 0.964 117 T CA -0.526 61.133 62.100 -0.735 0.000 1.085 117 T CB 0.489 68.621 68.868 -1.226 0.000 0.921 117 T HN 0.142 nan 8.240 nan 0.000 0.502 118 D N 2.881 123.016 120.400 -0.441 0.000 2.455 118 D HA 0.087 4.727 4.640 -0.000 0.000 0.234 118 D C 0.516 176.665 176.300 -0.252 0.000 1.224 118 D CA -0.603 53.250 54.000 -0.245 0.000 0.999 118 D CB -0.381 40.353 40.800 -0.110 0.000 1.072 118 D HN 0.385 nan 8.370 nan 0.000 0.514 119 F N 1.909 121.793 119.950 -0.111 0.000 2.250 119 F HA -0.118 4.409 4.527 -0.000 0.000 0.301 119 F C 2.235 178.078 175.800 0.071 0.000 1.077 119 F CA 0.894 58.836 58.000 -0.096 0.000 1.348 119 F CB -0.184 38.608 39.000 -0.346 0.000 1.040 119 F HN 0.312 nan 8.300 nan 0.000 0.509 120 K N 0.008 120.516 120.400 0.179 0.000 2.097 120 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 120 K C 2.254 178.939 176.600 0.142 0.000 1.049 120 K CA 1.258 57.636 56.287 0.152 0.000 0.933 120 K CB -0.259 32.293 32.500 0.087 0.000 0.717 120 K HN 0.182 nan 8.250 nan 0.000 0.442 121 R N 0.841 121.404 120.500 0.106 0.000 2.148 121 R HA -0.112 4.228 4.340 -0.000 0.000 0.227 121 R C 1.606 178.044 176.300 0.229 0.000 1.103 121 R CA 1.020 57.194 56.100 0.123 0.000 0.983 121 R CB 0.041 30.378 30.300 0.060 0.000 0.874 121 R HN 0.048 nan 8.270 nan 0.000 0.451 122 L N 0.724 122.099 121.223 0.253 0.000 2.307 122 L HA 0.010 4.350 4.340 -0.000 0.000 0.211 122 L C 2.383 179.484 176.870 0.385 0.000 1.099 122 L CA 1.303 56.384 54.840 0.402 0.000 0.816 122 L CB -0.275 41.936 42.059 0.254 0.000 0.952 122 L HN 0.209 nan 8.230 nan 0.000 0.455 123 S N 0.554 116.425 115.700 0.286 0.000 2.409 123 S HA -0.170 4.300 4.470 -0.000 0.000 0.237 123 S C -0.294 174.263 174.600 -0.072 0.000 1.060 123 S CA 1.636 59.893 58.200 0.096 0.000 1.052 123 S CB -2.102 61.192 63.200 0.156 0.000 0.871 123 S HN 0.397 nan 8.310 nan 0.000 0.465 124 P HA 0.104 nan 4.420 nan 0.000 0.241 124 P C 0.176 177.182 177.300 -0.489 0.000 1.191 124 P CA 0.694 63.556 63.100 -0.396 0.000 0.771 124 P CB -0.215 31.140 31.700 -0.575 0.000 0.929 125 Y N -2.451 117.866 120.300 0.029 0.000 2.467 125 Y HA 0.271 4.821 4.550 -0.000 0.000 0.259 125 Y C 0.968 176.777 175.900 -0.152 0.000 1.084 125 Y CA -0.314 57.764 58.100 -0.036 0.000 1.275 125 Y CB -0.014 38.443 38.460 -0.004 0.000 1.208 125 Y HN -0.204 nan 8.280 nan 0.000 0.511 126 Y N 0.466 120.745 120.300 -0.035 0.000 2.549 126 Y HA 0.435 4.985 4.550 -0.000 0.000 0.339 126 Y C -0.411 175.209 175.900 -0.467 0.000 1.053 126 Y CA -1.471 56.526 58.100 -0.171 0.000 1.105 126 Y CB 1.233 39.624 38.460 -0.115 0.000 1.258 126 Y HN -0.184 nan 8.280 nan 0.000 0.478 127 D N 1.795 122.095 120.400 -0.166 0.000 2.256 127 D HA 0.254 4.894 4.640 -0.000 0.000 0.240 127 D C -1.299 174.905 176.300 -0.161 0.000 1.062 127 D CA -0.260 53.605 54.000 -0.226 0.000 0.832 127 D CB 1.143 41.906 40.800 -0.061 0.000 1.135 127 D HN 0.202 nan 8.370 nan 0.000 0.484 128 F N 2.387 122.377 119.950 0.066 0.000 2.309 128 F HA 0.385 4.912 4.527 -0.000 0.000 0.366 128 F C 0.583 176.368 175.800 -0.025 0.000 1.104 128 F CA -0.837 57.164 58.000 0.003 0.000 1.179 128 F CB 0.125 39.090 39.000 -0.058 0.000 1.437 128 F HN 0.085 nan 8.300 nan 0.000 0.528 129 I N 1.725 122.373 120.570 0.131 0.000 2.304 129 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 129 I C 0.605 176.723 176.117 0.001 0.000 1.018 129 I CA -0.476 60.853 61.300 0.048 0.000 1.260 129 I CB 1.315 39.335 38.000 0.033 0.000 1.390 129 I HN 0.397 nan 8.210 nan 0.000 0.475 130 S N 4.679 120.367 115.700 -0.020 0.000 2.548 130 S HA 0.246 4.716 4.470 -0.000 0.000 0.277 130 S C 0.632 175.192 174.600 -0.066 0.000 1.315 130 S CA -0.513 57.651 58.200 -0.060 0.000 1.050 130 S CB 0.820 63.987 63.200 -0.055 0.000 0.918 130 S HN 0.439 nan 8.310 nan 0.000 0.497 131 V N 4.345 124.197 119.914 -0.104 0.000 3.427 131 V HA 0.478 4.597 4.120 -0.000 0.000 0.305 131 V C 1.137 177.181 176.094 -0.083 0.000 1.412 131 V CA 0.405 62.649 62.300 -0.094 0.000 1.086 131 V CB -0.913 30.831 31.823 -0.131 0.000 0.964 131 V HN 1.207 nan 8.190 nan 0.000 0.439 132 G N 1.329 110.081 108.800 -0.082 0.000 2.384 132 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.200 132 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.200 132 G C -0.623 174.240 174.900 -0.062 0.000 1.205 132 G CA -0.589 44.477 45.100 -0.057 0.000 1.116 132 G HN 0.339 nan 8.290 nan 0.000 0.547 133 R N -0.992 119.492 120.500 -0.027 0.000 2.808 133 R HA 0.852 5.192 4.340 -0.000 0.000 0.272 133 R C -0.574 175.752 176.300 0.043 0.000 0.995 133 R CA -0.150 55.947 56.100 -0.005 0.000 0.917 133 R CB 2.213 32.509 30.300 -0.007 0.000 1.217 133 R HN 0.968 nan 8.270 nan 0.000 0.471 134 T N -0.273 114.333 114.554 0.086 0.000 2.677 134 T HA 0.351 4.701 4.350 -0.000 0.000 0.305 134 T C -1.554 173.214 174.700 0.113 0.000 1.569 134 T CA -0.791 61.382 62.100 0.121 0.000 0.984 134 T CB 1.304 70.302 68.868 0.217 0.000 1.629 134 T HN 0.509 nan 8.240 nan 0.000 0.494 135 R N 1.044 121.590 120.500 0.076 0.000 2.486 135 R HA 0.779 5.119 4.340 -0.000 0.000 0.286 135 R C -0.744 175.553 176.300 -0.006 0.000 0.999 135 R CA -0.909 55.209 56.100 0.030 0.000 0.993 135 R CB 0.956 31.261 30.300 0.008 0.000 1.084 135 R HN 0.399 nan 8.270 nan 0.000 0.487 136 I N 1.330 121.876 120.570 -0.040 0.000 2.627 136 I HA 0.157 4.327 4.170 -0.000 0.000 0.288 136 I C 0.017 176.082 176.117 -0.086 0.000 1.202 136 I CA -0.570 60.667 61.300 -0.105 0.000 1.050 136 I CB 1.639 39.553 38.000 -0.143 0.000 1.264 136 I HN 0.916 nan 8.210 nan 0.000 0.429 137 A N 5.045 127.819 122.820 -0.076 0.000 2.745 137 A HA -0.226 4.094 4.320 -0.000 0.000 0.296 137 A C 0.929 178.505 177.584 -0.014 0.000 1.500 137 A CA 1.431 53.445 52.037 -0.038 0.000 0.766 137 A CB -1.689 17.292 19.000 -0.031 0.000 1.030 137 A HN 1.128 nan 8.150 nan 0.000 0.489 138 D N -2.522 117.868 120.400 -0.017 0.000 2.983 138 D HA -0.199 4.441 4.640 -0.000 0.000 0.225 138 D C 0.185 176.483 176.300 -0.004 0.000 1.174 138 D CA 2.290 56.289 54.000 -0.002 0.000 0.831 138 D CB -0.796 40.013 40.800 0.015 0.000 1.104 138 D HN 1.029 nan 8.370 nan 0.000 0.421 139 R N -0.627 119.856 120.500 -0.028 0.000 2.807 139 R HA 0.622 4.962 4.340 -0.000 0.000 0.276 139 R C -0.488 175.792 176.300 -0.032 0.000 0.979 139 R CA -1.241 54.833 56.100 -0.043 0.000 0.928 139 R CB 1.303 31.534 30.300 -0.115 0.000 1.191 139 R HN 0.046 nan 8.270 nan 0.000 0.471 140 L N 1.201 122.408 121.223 -0.027 0.000 2.397 140 L HA 0.320 4.660 4.340 -0.000 0.000 0.271 140 L C -1.026 175.835 176.870 -0.014 0.000 1.148 140 L CA 0.277 55.112 54.840 -0.009 0.000 0.825 140 L CB 0.883 42.935 42.059 -0.011 0.000 1.117 140 L HN 0.659 nan 8.230 nan 0.000 0.456 141 C N 3.049 122.363 119.300 0.023 0.000 2.783 141 C HA 0.458 4.918 4.460 -0.000 0.000 0.312 141 C C -0.677 174.312 174.990 -0.001 0.000 1.182 141 C CA -1.067 57.969 59.018 0.030 0.000 1.432 141 C CB 1.828 29.655 27.740 0.145 0.000 1.933 141 C HN 0.664 nan 8.230 nan 0.000 0.473 142 E N 1.592 121.759 120.200 -0.054 0.000 2.229 142 E HA 0.352 4.702 4.350 -0.000 0.000 0.283 142 E C -0.735 175.758 176.600 -0.178 0.000 1.030 142 E CA -0.037 56.302 56.400 -0.102 0.000 0.836 142 E CB 1.426 31.058 29.700 -0.114 0.000 1.068 142 E HN 0.469 nan 8.360 nan 0.000 0.401 143 V N 5.889 125.657 119.914 -0.244 0.000 2.350 143 V HA 0.385 4.505 4.120 -0.000 0.000 0.276 143 V C 0.413 176.304 176.094 -0.337 0.000 1.028 143 V CA -0.442 61.584 62.300 -0.457 0.000 0.860 143 V CB 0.477 31.973 31.823 -0.545 0.000 0.990 143 V HN 0.462 nan 8.190 nan 0.000 0.453 144 I N 4.810 125.178 120.570 -0.337 0.000 2.509 144 I HA 0.586 4.755 4.170 -0.000 0.000 0.293 144 I C -0.038 175.984 176.117 -0.159 0.000 1.020 144 I CA -0.768 60.408 61.300 -0.208 0.000 1.088 144 I CB 2.267 40.148 38.000 -0.198 0.000 1.267 144 I HN 0.494 nan 8.210 nan 0.000 0.430 145 R N 4.766 125.234 120.500 -0.053 0.000 2.338 145 R HA 0.649 4.989 4.340 -0.000 0.000 0.317 145 R C -1.563 174.838 176.300 0.168 0.000 0.968 145 R CA -0.508 55.613 56.100 0.036 0.000 0.849 145 R CB 1.659 31.973 30.300 0.023 0.000 1.128 145 R HN 0.471 nan 8.270 nan 0.000 0.448 146 V N 5.704 125.779 119.914 0.267 0.000 2.328 146 V HA 0.378 4.497 4.120 -0.000 0.000 0.278 146 V C -0.508 175.878 176.094 0.486 0.000 1.021 146 V CA -0.622 61.942 62.300 0.440 0.000 0.838 146 V CB 1.457 33.539 31.823 0.432 0.000 0.999 146 V HN 0.478 nan 8.190 nan 0.000 0.447 147 V N 3.368 123.559 119.914 0.462 0.000 2.709 147 V HA 0.752 4.872 4.120 -0.000 0.000 0.308 147 V C 0.302 176.524 176.094 0.213 0.000 1.062 147 V CA -0.903 61.611 62.300 0.356 0.000 0.901 147 V CB 1.993 33.923 31.823 0.177 0.000 1.003 147 V HN 0.897 nan 8.190 nan 0.000 0.425 148 A N 3.712 126.513 122.820 -0.032 0.000 2.354 148 A HA 0.460 4.780 4.320 -0.000 0.000 0.281 148 A C 1.152 178.620 177.584 -0.193 0.000 1.174 148 A CA -0.286 51.439 52.037 -0.520 0.000 0.828 148 A CB 0.074 18.759 19.000 -0.526 0.000 1.099 148 A HN 0.924 nan 8.150 nan 0.000 0.516 149 R N 1.270 121.668 120.500 -0.170 0.000 2.127 149 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 149 R C 0.834 177.113 176.300 -0.035 0.000 1.134 149 R CA 1.675 57.733 56.100 -0.070 0.000 0.975 149 R CB -0.074 30.193 30.300 -0.056 0.000 0.865 149 R HN 0.915 nan 8.270 nan 0.000 0.447 150 D N -0.704 119.676 120.400 -0.034 0.000 2.363 150 D HA -0.002 4.638 4.640 -0.000 0.000 0.226 150 D C 1.153 177.468 176.300 0.024 0.000 1.020 150 D CA 0.834 54.844 54.000 0.017 0.000 0.892 150 D CB -0.113 40.718 40.800 0.052 0.000 0.900 150 D HN 0.251 nan 8.370 nan 0.000 0.531 151 G N 0.117 108.916 108.800 -0.002 0.000 2.166 151 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 151 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 151 G C 1.068 175.972 174.900 0.006 0.000 0.986 151 G CA 1.204 46.308 45.100 0.006 0.000 0.683 151 G HN 0.651 nan 8.290 nan 0.000 0.527 152 T N -3.120 111.444 114.554 0.016 0.000 3.081 152 T HA 0.469 4.819 4.350 -0.000 0.000 0.250 152 T C 1.081 175.730 174.700 -0.084 0.000 1.100 152 T CA 0.735 62.849 62.100 0.022 0.000 1.038 152 T CB 0.578 69.519 68.868 0.122 0.000 0.962 152 T HN 0.577 nan 8.240 nan 0.000 0.516 153 R N -0.701 119.736 120.500 -0.105 0.000 2.912 153 R HA 0.600 4.940 4.340 -0.000 0.000 0.262 153 R C -1.093 175.088 176.300 -0.197 0.000 1.057 153 R CA -0.996 54.950 56.100 -0.256 0.000 0.981 153 R CB 0.976 31.178 30.300 -0.164 0.000 1.201 153 R HN 0.082 nan 8.270 nan 0.000 0.484 154 Y N 0.158 120.225 120.300 -0.388 0.000 2.296 154 Y HA 0.169 4.719 4.550 -0.000 0.000 0.343 154 Y C 1.079 176.989 175.900 0.017 0.000 1.292 154 Y CA -0.390 57.566 58.100 -0.241 0.000 1.490 154 Y CB 0.680 38.924 38.460 -0.361 0.000 1.359 154 Y HN 0.583 nan 8.280 nan 0.000 0.599 155 S N -0.619 115.243 115.700 0.271 0.000 2.709 155 S HA 0.783 5.253 4.470 -0.000 0.000 0.302 155 S C -1.719 172.992 174.600 0.184 0.000 1.127 155 S CA -0.743 57.657 58.200 0.334 0.000 0.905 155 S CB 1.782 65.136 63.200 0.257 0.000 1.151 155 S HN 0.417 nan 8.310 nan 0.000 0.510 156 Y N -0.723 119.766 120.300 0.316 0.000 2.576 156 Y HA 0.703 5.252 4.550 -0.000 0.000 0.346 156 Y C -0.385 175.597 175.900 0.136 0.000 1.018 156 Y CA -1.105 57.128 58.100 0.222 0.000 1.050 156 Y CB 1.882 40.451 38.460 0.181 0.000 1.280 156 Y HN 0.653 nan 8.280 nan 0.000 0.474 157 I N 2.511 123.271 120.570 0.316 0.000 2.533 157 I HA 0.565 4.735 4.170 -0.000 0.000 0.290 157 I C -1.385 174.764 176.117 0.053 0.000 1.056 157 I CA -1.094 60.239 61.300 0.054 0.000 1.057 157 I CB 1.939 39.918 38.000 -0.034 0.000 1.240 157 I HN 0.156 nan 8.210 nan 0.000 0.423 158 V N 4.059 123.873 119.914 -0.166 0.000 2.588 158 V HA 0.402 4.522 4.120 -0.000 0.000 0.304 158 V C -0.962 175.010 176.094 -0.204 0.000 1.042 158 V CA -0.595 61.670 62.300 -0.059 0.000 0.877 158 V CB 2.428 34.180 31.823 -0.118 0.000 0.996 158 V HN 0.634 nan 8.190 nan 0.000 0.425 159 W N 5.319 126.602 121.300 -0.027 0.000 2.294 159 W HA 0.569 5.228 4.660 -0.000 0.000 0.314 159 W C -0.247 176.222 176.519 -0.083 0.000 1.044 159 W CA -0.656 56.662 57.345 -0.045 0.000 1.284 159 W CB 1.823 31.266 29.460 -0.028 0.000 1.231 159 W HN 0.478 nan 8.180 nan 0.000 0.419 160 M N 3.164 122.777 119.600 0.022 0.000 2.268 160 M HA 0.129 4.609 4.480 -0.000 0.000 0.344 160 M C -0.233 176.023 176.300 -0.074 0.000 1.106 160 M CA -0.405 54.858 55.300 -0.060 0.000 1.010 160 M CB 1.166 33.689 32.600 -0.128 0.000 1.649 160 M HN 0.264 nan 8.290 nan 0.000 0.443 161 D N 3.079 123.399 120.400 -0.133 0.000 2.349 161 D HA 0.008 4.648 4.640 -0.000 0.000 0.266 161 D C 1.329 177.552 176.300 -0.129 0.000 1.293 161 D CA 0.410 54.304 54.000 -0.176 0.000 0.926 161 D CB 0.978 41.572 40.800 -0.343 0.000 1.090 161 D HN 0.745 nan 8.370 nan 0.000 0.502 162 T N 1.290 115.789 114.554 -0.091 0.000 2.649 162 T HA -0.368 3.982 4.350 -0.000 0.000 0.268 162 T C 1.550 176.214 174.700 -0.060 0.000 1.036 162 T CA 1.811 63.869 62.100 -0.069 0.000 1.157 162 T CB -0.423 68.416 68.868 -0.048 0.000 0.861 162 T HN 0.626 nan 8.240 nan 0.000 0.445 163 E N 1.244 121.413 120.200 -0.051 0.000 2.015 163 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 163 E C 2.396 178.986 176.600 -0.017 0.000 0.991 163 E CA 1.490 57.877 56.400 -0.021 0.000 0.802 163 E CB -0.153 29.553 29.700 0.010 0.000 0.759 163 E HN 0.757 nan 8.360 nan 0.000 0.447 164 S N -0.939 114.748 115.700 -0.021 0.000 2.524 164 S HA 0.087 4.557 4.470 -0.000 0.000 0.216 164 S C 0.678 175.236 174.600 -0.070 0.000 0.987 164 S CA 0.322 58.519 58.200 -0.005 0.000 0.909 164 S CB 0.335 63.592 63.200 0.094 0.000 0.781 164 S HN 0.228 nan 8.310 nan 0.000 0.521 165 K N -0.296 120.039 120.400 -0.108 0.000 3.553 165 K HA -0.137 4.183 4.320 -0.000 0.000 0.303 165 K C -0.100 176.395 176.600 -0.176 0.000 1.327 165 K CA 0.738 56.943 56.287 -0.136 0.000 0.983 165 K CB -2.656 29.771 32.500 -0.123 0.000 1.275 165 K HN 0.514 nan 8.250 nan 0.000 0.453 166 L N 3.585 124.690 121.223 -0.197 0.000 2.461 166 L HA 0.140 4.480 4.340 -0.000 0.000 0.272 166 L C -1.464 175.289 176.870 -0.195 0.000 1.197 166 L CA -1.538 53.157 54.840 -0.242 0.000 0.836 166 L CB 0.056 41.960 42.059 -0.259 0.000 1.105 166 L HN -0.115 nan 8.230 nan 0.000 0.477 167 P HA 0.018 nan 4.420 nan 0.000 0.271 167 P C -0.121 177.232 177.300 0.089 0.000 1.220 167 P CA -0.146 62.919 63.100 -0.057 0.000 0.768 167 P CB 1.180 32.787 31.700 -0.155 0.000 0.848 168 M N 2.005 121.660 119.600 0.091 0.000 2.567 168 M HA 0.166 4.646 4.480 -0.000 0.000 0.261 168 M C 1.011 177.333 176.300 0.038 0.000 1.180 168 M CA 0.739 56.054 55.300 0.024 0.000 1.143 168 M CB 0.040 32.607 32.600 -0.054 0.000 1.319 168 M HN 0.453 nan 8.290 nan 0.000 0.490 169 R N 0.050 120.685 120.500 0.225 0.000 2.604 169 R HA 0.569 4.909 4.340 -0.000 0.000 0.261 169 R C -2.204 174.400 176.300 0.508 0.000 1.080 169 R CA -0.264 55.962 56.100 0.210 0.000 0.917 169 R CB 2.247 32.380 30.300 -0.278 0.000 1.252 169 R HN -0.081 nan 8.270 nan 0.000 0.456 170 V N 3.172 123.378 119.914 0.486 0.000 2.668 170 V HA 0.379 4.499 4.120 -0.000 0.000 0.304 170 V C -1.405 174.951 176.094 0.437 0.000 1.071 170 V CA -0.832 61.734 62.300 0.443 0.000 0.894 170 V CB 2.205 34.153 31.823 0.209 0.000 1.008 170 V HN 0.737 nan 8.190 nan 0.000 0.425 171 D N 3.516 124.219 120.400 0.506 0.000 2.391 171 D HA 0.510 5.150 4.640 -0.000 0.000 0.245 171 D C -0.614 175.898 176.300 0.354 0.000 1.069 171 D CA -0.301 53.933 54.000 0.390 0.000 0.831 171 D CB 2.323 43.355 40.800 0.387 0.000 1.204 171 D HN 0.381 nan 8.370 nan 0.000 0.503 172 L N 3.208 124.553 121.223 0.204 0.000 2.290 172 L HA 0.437 4.777 4.340 -0.000 0.000 0.284 172 L C -1.332 175.479 176.870 -0.097 0.000 1.078 172 L CA -0.070 54.712 54.840 -0.097 0.000 0.815 172 L CB 0.320 42.319 42.059 -0.099 0.000 1.162 172 L HN 0.294 nan 8.230 nan 0.000 0.435 173 L N 4.091 125.241 121.223 -0.122 0.000 2.346 173 L HA 0.520 4.860 4.340 -0.000 0.000 0.274 173 L C -0.503 176.279 176.870 -0.146 0.000 1.007 173 L CA -1.145 53.649 54.840 -0.076 0.000 0.818 173 L CB 1.801 43.881 42.059 0.036 0.000 1.284 173 L HN 0.637 nan 8.230 nan 0.000 0.424 174 D N 0.860 121.169 120.400 -0.151 0.000 2.433 174 D HA 0.151 4.791 4.640 -0.000 0.000 0.255 174 D C 0.867 177.244 176.300 0.128 0.000 1.226 174 D CA -0.534 53.441 54.000 -0.041 0.000 1.015 174 D CB 0.674 41.456 40.800 -0.030 0.000 1.091 174 D HN 0.349 nan 8.370 nan 0.000 0.527 175 R N -0.657 119.963 120.500 0.200 0.000 2.139 175 R HA -0.114 4.226 4.340 -0.000 0.000 0.243 175 R C 0.622 176.965 176.300 0.072 0.000 1.145 175 R CA 1.397 57.566 56.100 0.115 0.000 0.976 175 R CB -0.275 30.073 30.300 0.079 0.000 0.866 175 R HN 0.485 nan 8.270 nan 0.000 0.449 176 D N -0.983 119.454 120.400 0.062 0.000 2.349 176 D HA 0.050 4.689 4.640 -0.000 0.000 0.224 176 D C 1.195 177.520 176.300 0.041 0.000 1.029 176 D CA 1.007 55.033 54.000 0.043 0.000 0.879 176 D CB 0.549 41.370 40.800 0.034 0.000 0.906 176 D HN 0.468 nan 8.370 nan 0.000 0.528 177 G N 1.050 109.878 108.800 0.046 0.000 2.175 177 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 177 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 177 G C 0.315 175.239 174.900 0.040 0.000 0.982 177 G CA 0.059 45.188 45.100 0.048 0.000 0.641 177 G HN 0.327 nan 8.290 nan 0.000 0.527 178 E N 1.298 121.512 120.200 0.023 0.000 2.354 178 E HA 0.563 4.913 4.350 -0.000 0.000 0.269 178 E C 0.544 177.144 176.600 -0.001 0.000 1.036 178 E CA 0.205 56.614 56.400 0.015 0.000 0.876 178 E CB 0.475 30.180 29.700 0.007 0.000 1.009 178 E HN 0.139 nan 8.360 nan 0.000 0.416 179 T N 5.133 119.696 114.554 0.015 0.000 2.779 179 T HA 0.151 4.501 4.350 -0.000 0.000 0.296 179 T C 1.051 175.741 174.700 -0.016 0.000 0.938 179 T CA -0.104 62.005 62.100 0.015 0.000 1.119 179 T CB 0.277 69.174 68.868 0.048 0.000 0.891 179 T HN 0.424 nan 8.240 nan 0.000 0.526 180 L N 1.939 123.127 121.223 -0.059 0.000 2.416 180 L HA 0.378 4.718 4.340 -0.000 0.000 0.216 180 L C 0.996 177.863 176.870 -0.004 0.000 1.098 180 L CA 0.515 55.309 54.840 -0.077 0.000 0.840 180 L CB 0.267 42.196 42.059 -0.217 0.000 0.981 180 L HN 0.629 nan 8.230 nan 0.000 0.462 181 E N -0.419 119.804 120.200 0.038 0.000 2.400 181 E HA 0.218 4.568 4.350 -0.000 0.000 0.285 181 E C -1.505 175.184 176.600 0.148 0.000 1.005 181 E CA -0.423 56.037 56.400 0.100 0.000 0.816 181 E CB 1.736 31.512 29.700 0.127 0.000 1.220 181 E HN -0.028 nan 8.360 nan 0.000 0.426 182 Q N 3.942 123.837 119.800 0.158 0.000 2.331 182 Q HA 0.462 4.802 4.340 -0.000 0.000 0.272 182 Q C -1.883 174.256 176.000 0.232 0.000 1.062 182 Q CA -0.796 55.114 55.803 0.178 0.000 0.806 182 Q CB 1.366 30.157 28.738 0.089 0.000 1.312 182 Q HN 0.495 nan 8.270 nan 0.000 0.431 183 F N 3.868 123.871 119.950 0.089 0.000 2.458 183 F HA 0.646 5.173 4.527 -0.000 0.000 0.336 183 F C -1.199 174.620 175.800 0.031 0.000 1.114 183 F CA -0.554 57.493 58.000 0.078 0.000 0.987 183 F CB 1.275 40.263 39.000 -0.020 0.000 1.130 183 F HN 0.559 nan 8.300 nan 0.000 0.458 184 R N 6.205 126.362 120.500 -0.572 0.000 2.510 184 R HA 0.495 4.835 4.340 -0.000 0.000 0.287 184 R C -2.027 173.963 176.300 -0.515 0.000 1.084 184 R CA -0.648 55.147 56.100 -0.508 0.000 0.934 184 R CB 1.863 32.007 30.300 -0.260 0.000 1.201 184 R HN 0.643 nan 8.270 nan 0.000 0.431 185 V N 6.319 125.941 119.914 -0.487 0.000 2.637 185 V HA 0.082 4.202 4.120 -0.000 0.000 0.296 185 V C 1.078 177.122 176.094 -0.083 0.000 1.046 185 V CA 0.051 62.227 62.300 -0.206 0.000 1.066 185 V CB 1.329 33.093 31.823 -0.099 0.000 0.968 185 V HN 0.726 nan 8.190 nan 0.000 0.483 186 I N 2.648 123.223 120.570 0.008 0.000 3.443 186 I HA 0.354 4.524 4.170 -0.000 0.000 0.277 186 I C 0.934 177.085 176.117 0.056 0.000 1.169 186 I CA 0.689 61.993 61.300 0.007 0.000 1.419 186 I CB -0.170 37.828 38.000 -0.002 0.000 1.331 186 I HN 0.631 nan 8.210 nan 0.000 0.458 187 A N 1.048 123.932 122.820 0.106 0.000 2.356 187 A HA 0.655 4.975 4.320 -0.000 0.000 0.310 187 A C -1.441 176.285 177.584 0.237 0.000 1.075 187 A CA -0.268 51.850 52.037 0.136 0.000 0.746 187 A CB 1.633 20.686 19.000 0.089 0.000 1.221 187 A HN 0.117 nan 8.150 nan 0.000 0.443 188 F N 2.402 122.389 119.950 0.062 0.000 2.576 188 F HA 0.779 5.306 4.527 -0.000 0.000 0.313 188 F C -0.822 175.027 175.800 0.082 0.000 1.078 188 F CA -0.773 57.277 58.000 0.083 0.000 0.921 188 F CB 2.117 41.150 39.000 0.055 0.000 1.232 188 F HN 0.606 nan 8.300 nan 0.000 0.459 189 N N 3.738 121.837 118.700 -1.002 0.000 2.554 189 N HA 0.414 5.154 4.740 -0.000 0.000 0.271 189 N C -2.448 172.657 175.510 -0.675 0.000 1.081 189 N CA -0.507 52.057 53.050 -0.810 0.000 0.994 189 N CB 1.992 40.309 38.487 -0.284 0.000 1.641 189 N HN 0.633 nan 8.380 nan 0.000 0.511 190 V N 3.304 122.889 119.914 -0.548 0.000 2.357 190 V HA 0.622 4.742 4.120 -0.000 0.000 0.284 190 V C -0.864 175.193 176.094 -0.062 0.000 1.018 190 V CA -0.526 61.681 62.300 -0.155 0.000 0.841 190 V CB 0.977 32.788 31.823 -0.021 0.000 0.991 190 V HN 0.817 nan 8.190 nan 0.000 0.437 191 N N 4.158 122.855 118.700 -0.005 0.000 2.400 191 N HA 0.428 5.168 4.740 -0.000 0.000 0.288 191 N C 0.552 176.067 175.510 0.008 0.000 1.024 191 N CA -0.503 52.539 53.050 -0.013 0.000 0.894 191 N CB 2.137 40.605 38.487 -0.032 0.000 1.173 191 N HN 0.643 nan 8.380 nan 0.000 0.487 192 Q N 0.273 120.074 119.800 0.002 0.000 2.230 192 Q HA 0.091 4.431 4.340 -0.000 0.000 0.202 192 Q C -0.480 175.518 176.000 -0.004 0.000 0.963 192 Q CA 1.273 57.080 55.803 0.006 0.000 0.866 192 Q CB 0.172 28.912 28.738 0.004 0.000 0.931 192 Q HN 0.628 nan 8.270 nan 0.000 0.452 193 D N -0.982 119.408 120.400 -0.016 0.000 2.384 193 D HA 0.255 4.895 4.640 -0.000 0.000 0.250 193 D C -0.415 175.860 176.300 -0.042 0.000 1.029 193 D CA -0.661 53.323 54.000 -0.026 0.000 0.990 193 D CB 1.550 42.334 40.800 -0.027 0.000 1.175 193 D HN 0.048 nan 8.370 nan 0.000 0.532 194 I N 1.331 121.870 120.570 -0.052 0.000 2.312 194 I HA 0.060 4.230 4.170 -0.000 0.000 0.291 194 I C 0.791 176.865 176.117 -0.073 0.000 1.031 194 I CA -0.256 60.999 61.300 -0.075 0.000 1.293 194 I CB 0.387 38.337 38.000 -0.083 0.000 1.403 194 I HN 0.326 nan 8.210 nan 0.000 0.484 195 S N 4.341 119.992 115.700 -0.082 0.000 2.564 195 S HA -0.105 4.365 4.470 -0.000 0.000 0.263 195 S C 1.293 175.849 174.600 -0.074 0.000 1.378 195 S CA 0.371 58.526 58.200 -0.075 0.000 0.996 195 S CB 1.108 64.258 63.200 -0.084 0.000 0.881 195 S HN 0.811 nan 8.310 nan 0.000 0.555 196 S N 0.854 116.515 115.700 -0.064 0.000 2.383 196 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 196 S C 2.080 176.637 174.600 -0.072 0.000 1.026 196 S CA 1.442 59.606 58.200 -0.061 0.000 0.981 196 S CB -1.213 61.956 63.200 -0.052 0.000 0.818 196 S HN 0.987 nan 8.310 nan 0.000 0.472 197 S N 1.122 116.773 115.700 -0.081 0.000 2.387 197 S HA 0.024 4.494 4.470 -0.000 0.000 0.226 197 S C 1.978 176.513 174.600 -0.109 0.000 1.026 197 S CA 0.879 59.023 58.200 -0.094 0.000 0.972 197 S CB -0.444 62.699 63.200 -0.096 0.000 0.814 197 S HN 0.395 nan 8.310 nan 0.000 0.477 198 M N 1.442 120.971 119.600 -0.117 0.000 2.175 198 M HA 0.029 4.509 4.480 -0.000 0.000 0.264 198 M C 2.445 178.680 176.300 -0.109 0.000 1.063 198 M CA 1.201 56.421 55.300 -0.133 0.000 1.119 198 M CB -1.302 31.203 32.600 -0.160 0.000 1.377 198 M HN 0.403 nan 8.290 nan 0.000 0.415 199 Q N -0.362 119.383 119.800 -0.092 0.000 2.020 199 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 199 Q C 2.021 177.978 176.000 -0.071 0.000 0.982 199 Q CA 1.892 57.650 55.803 -0.074 0.000 0.838 199 Q CB -0.957 27.743 28.738 -0.063 0.000 0.899 199 Q HN 0.459 nan 8.270 nan 0.000 0.423 200 T N 2.135 116.644 114.554 -0.075 0.000 2.822 200 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 200 T C 1.768 176.417 174.700 -0.084 0.000 1.064 200 T CA 1.171 63.225 62.100 -0.075 0.000 1.131 200 T CB -0.200 68.618 68.868 -0.083 0.000 0.858 200 T HN 0.100 nan 8.240 nan 0.000 0.483 201 L N 1.117 122.284 121.223 -0.095 0.000 2.202 201 L HA 0.453 4.793 4.340 -0.000 0.000 0.205 201 L C 2.461 179.288 176.870 -0.072 0.000 1.083 201 L CA 1.294 56.076 54.840 -0.096 0.000 0.790 201 L CB -1.061 40.930 42.059 -0.114 0.000 0.942 201 L HN 0.151 nan 8.230 nan 0.000 0.452 202 A N -0.416 122.362 122.820 -0.071 0.000 2.255 202 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 202 A C 1.089 178.648 177.584 -0.041 0.000 1.175 202 A CA 1.511 53.513 52.037 -0.058 0.000 0.682 202 A CB -0.625 18.339 19.000 -0.060 0.000 0.784 202 A HN 0.469 nan 8.150 nan 0.000 0.482 203 K N -1.992 118.384 120.400 -0.039 0.000 2.530 203 K HA 0.484 4.804 4.320 -0.000 0.000 0.338 203 K C -1.053 175.532 176.600 -0.026 0.000 1.340 203 K CA 0.376 56.647 56.287 -0.026 0.000 1.096 203 K CB 0.052 32.538 32.500 -0.023 0.000 1.398 203 K HN 0.463 nan 8.250 nan 0.000 0.503 204 A N 2.054 124.864 122.820 -0.017 0.000 2.533 204 A HA 0.523 4.842 4.320 -0.000 0.000 0.293 204 A C -1.232 176.359 177.584 0.013 0.000 1.228 204 A CA -0.950 51.078 52.037 -0.014 0.000 0.689 204 A CB 0.871 19.846 19.000 -0.041 0.000 1.303 204 A HN 0.611 nan 8.150 nan 0.000 0.444 205 N N 1.228 119.942 118.700 0.024 0.000 2.744 205 N HA 0.156 4.896 4.740 -0.000 0.000 0.290 205 N C -0.976 174.594 175.510 0.100 0.000 1.206 205 N CA 0.166 53.247 53.050 0.053 0.000 1.119 205 N CB 0.022 38.542 38.487 0.055 0.000 1.449 205 N HN 0.428 nan 8.380 nan 0.000 0.514 206 L N 3.226 124.502 121.223 0.089 0.000 2.315 206 L HA 0.307 4.647 4.340 -0.000 0.000 0.283 206 L C -1.823 175.104 176.870 0.095 0.000 1.089 206 L CA -1.501 53.413 54.840 0.124 0.000 0.833 206 L CB 0.181 42.290 42.059 0.084 0.000 1.170 206 L HN 0.238 nan 8.230 nan 0.000 0.442 207 P HA 0.031 nan 4.420 nan 0.000 0.271 207 P C -2.524 174.803 177.300 0.046 0.000 1.212 207 P CA -0.538 62.589 63.100 0.045 0.000 0.788 207 P CB -0.276 31.403 31.700 -0.036 0.000 0.865 208 P HA 0.229 nan 4.420 nan 0.000 0.282 208 P C -0.793 176.549 177.300 0.070 0.000 1.287 208 P CA -0.253 62.877 63.100 0.050 0.000 0.792 208 P CB 0.586 32.310 31.700 0.040 0.000 1.163 218 A N 2.115 124.792 122.820 -0.240 0.000 3.381 218 A HA 0.347 4.667 4.320 -0.000 0.000 0.198 218 A C -0.933 176.471 177.584 -0.299 0.000 1.370 218 A CA 0.669 52.555 52.037 -0.251 0.000 1.349 218 A CB -0.539 18.216 19.000 -0.408 0.000 1.095 218 A HN 1.069 nan 8.150 nan 0.000 0.475 219 K N 0.152 120.220 120.400 -0.554 0.000 6.865 219 K HA -0.112 4.208 4.320 -0.000 0.000 0.761 219 K C -1.055 175.436 176.600 -0.183 0.000 2.274 219 K CA 0.958 57.014 56.287 -0.385 0.000 1.700 219 K CB -2.233 30.172 32.500 -0.159 0.000 1.937 219 K HN 0.657 nan 8.250 nan 0.000 0.307 220 F N 2.299 122.102 119.950 -0.245 0.000 2.575 220 F HA 0.384 4.911 4.527 -0.000 0.000 0.330 220 F C 1.631 177.313 175.800 -0.197 0.000 1.056 220 F CA -0.845 56.979 58.000 -0.292 0.000 0.964 220 F CB 1.977 40.502 39.000 -0.793 0.000 1.258 220 F HN 0.513 nan 8.300 nan 0.000 0.484 221 S N 1.736 117.563 115.700 0.211 0.000 2.603 221 S HA 0.032 4.502 4.470 -0.000 0.000 0.220 221 S C -0.446 174.314 174.600 0.267 0.000 0.967 221 S CA -0.175 58.166 58.200 0.235 0.000 0.920 221 S CB -0.193 63.196 63.200 0.314 0.000 0.773 221 S HN 0.493 nan 8.310 nan 0.000 0.529 222 W N -0.056 121.285 121.300 0.068 0.000 2.902 222 W HA 0.697 5.357 4.660 -0.000 0.000 0.346 222 W C -1.501 174.982 176.519 -0.061 0.000 1.139 222 W CA -0.934 56.313 57.345 -0.162 0.000 1.139 222 W CB 0.337 29.541 29.460 -0.428 0.000 1.439 222 W HN -0.177 nan 8.180 nan 0.000 0.558 223 T N 1.988 116.635 114.554 0.156 0.000 3.172 223 T HA 0.275 4.625 4.350 -0.000 0.000 0.320 223 T C -2.946 171.854 174.700 0.167 0.000 1.085 223 T CA -1.128 61.044 62.100 0.121 0.000 1.052 223 T CB 2.186 71.075 68.868 0.035 0.000 1.107 223 T HN -0.012 nan 8.240 nan 0.000 0.458 224 P HA 0.256 nan 4.420 nan 0.000 0.273 224 P C 0.844 178.199 177.300 0.091 0.000 1.319 224 P CA -0.092 63.097 63.100 0.148 0.000 0.885 224 P CB 0.222 31.992 31.700 0.117 0.000 1.015 225 T N 0.812 115.427 114.554 0.102 0.000 2.849 225 T HA -0.126 4.224 4.350 -0.000 0.000 0.270 225 T C 0.148 174.949 174.700 0.168 0.000 1.066 225 T CA 1.196 63.364 62.100 0.114 0.000 1.130 225 T CB -0.214 68.723 68.868 0.115 0.000 0.864 225 T HN 0.413 nan 8.240 nan 0.000 0.481 226 W N 0.851 122.137 121.300 -0.025 0.000 2.656 226 W HA 0.626 5.286 4.660 -0.000 0.000 0.327 226 W C -1.911 174.563 176.519 -0.075 0.000 1.041 226 W CA -1.121 56.201 57.345 -0.039 0.000 1.229 226 W CB 0.942 30.374 29.460 -0.046 0.000 1.397 226 W HN -0.110 nan 8.180 nan 0.000 0.479 227 L N 7.013 127.592 121.223 -1.073 0.000 2.472 227 L HA 0.444 4.784 4.340 -0.000 0.000 0.260 227 L C -2.189 173.928 176.870 -1.255 0.000 0.963 227 L CA -2.159 52.075 54.840 -1.010 0.000 0.829 227 L CB 2.488 44.267 42.059 -0.466 0.000 1.348 227 L HN 0.246 nan 8.230 nan 0.000 0.408 228 P HA 0.067 nan 4.420 nan 0.000 0.269 228 P C -1.052 176.139 177.300 -0.182 0.000 1.209 228 P CA -0.292 62.527 63.100 -0.467 0.000 0.776 228 P CB 0.397 32.079 31.700 -0.031 0.000 0.876 229 Q N 1.338 121.050 119.800 -0.147 0.000 2.263 229 Q HA 0.247 4.587 4.340 -0.000 0.000 0.289 229 Q C 1.214 176.932 176.000 -0.470 0.000 1.061 229 Q CA 1.240 56.956 55.803 -0.144 0.000 0.927 229 Q CB -0.144 28.639 28.738 0.074 0.000 1.154 229 Q HN 0.879 nan 8.270 nan 0.000 0.378 230 G N 2.481 110.911 108.800 -0.616 0.000 2.278 230 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.210 230 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.210 230 G C -0.215 174.417 174.900 -0.448 0.000 1.000 230 G CA -0.728 43.802 45.100 -0.950 0.000 0.635 230 G HN 0.519 nan 8.290 nan 0.000 0.495 231 F N 2.714 122.554 119.950 -0.184 0.000 2.412 231 F HA 0.558 5.085 4.527 -0.000 0.000 0.348 231 F C 1.060 176.870 175.800 0.016 0.000 1.102 231 F CA 0.584 58.560 58.000 -0.041 0.000 1.196 231 F CB 1.686 40.685 39.000 -0.002 0.000 1.144 231 F HN 0.295 nan 8.300 nan 0.000 0.541 232 S N 1.469 117.335 115.700 0.276 0.000 2.549 232 S HA 0.351 4.821 4.470 -0.000 0.000 0.280 232 S C -0.948 173.740 174.600 0.148 0.000 1.109 232 S CA -1.169 57.148 58.200 0.195 0.000 0.905 232 S CB 1.678 64.917 63.200 0.065 0.000 1.081 232 S HN 0.668 nan 8.310 nan 0.000 0.477 233 E N 1.108 121.308 120.200 -0.001 0.000 2.299 233 E HA 0.249 4.599 4.350 -0.000 0.000 0.272 233 E C 0.130 176.585 176.600 -0.241 0.000 1.043 233 E CA -0.408 55.763 56.400 -0.382 0.000 0.895 233 E CB 0.608 30.081 29.700 -0.380 0.000 1.011 233 E HN 0.537 nan 8.360 nan 0.000 0.432 234 V N 3.308 123.064 119.914 -0.263 0.000 2.685 234 V HA -0.004 4.116 4.120 -0.000 0.000 0.244 234 V C 0.485 176.483 176.094 -0.160 0.000 1.054 234 V CA 1.207 63.412 62.300 -0.159 0.000 1.076 234 V CB 0.049 31.801 31.823 -0.117 0.000 0.725 234 V HN 0.758 nan 8.190 nan 0.000 0.467 235 S N -1.967 113.612 115.700 -0.202 0.000 2.672 235 S HA 0.734 5.204 4.470 -0.000 0.000 0.271 235 S C -0.913 173.585 174.600 -0.170 0.000 1.171 235 S CA -0.591 57.515 58.200 -0.157 0.000 0.817 235 S CB 2.425 65.567 63.200 -0.096 0.000 1.150 235 S HN 0.086 nan 8.310 nan 0.000 0.478 236 S N 0.388 116.020 115.700 -0.114 0.000 2.537 236 S HA 0.905 5.375 4.470 -0.000 0.000 0.271 236 S C -1.567 173.074 174.600 0.068 0.000 1.148 236 S CA -0.466 57.705 58.200 -0.048 0.000 0.868 236 S CB 1.737 64.728 63.200 -0.348 0.000 1.115 236 S HN 1.689 nan 8.310 nan 0.000 0.461 237 S N 1.497 117.385 115.700 0.314 0.000 2.548 237 S HA 0.620 5.090 4.470 -0.000 0.000 0.278 237 S C -1.373 173.414 174.600 0.311 0.000 1.150 237 S CA -0.970 57.380 58.200 0.251 0.000 0.907 237 S CB 1.478 64.748 63.200 0.117 0.000 1.108 237 S HN 0.766 nan 8.310 nan 0.000 0.459 238 R N 1.728 122.378 120.500 0.250 0.000 2.387 238 R HA 0.699 5.039 4.340 -0.000 0.000 0.314 238 R C -0.799 175.552 176.300 0.085 0.000 0.958 238 R CA -0.540 55.648 56.100 0.147 0.000 0.846 238 R CB 0.925 31.339 30.300 0.190 0.000 1.147 238 R HN 0.848 nan 8.270 nan 0.000 0.447 239 R N 3.642 124.171 120.500 0.049 0.000 2.774 239 R HA 0.466 4.806 4.340 -0.000 0.000 0.272 239 R C -2.701 173.612 176.300 0.021 0.000 1.000 239 R CA -2.005 54.116 56.100 0.035 0.000 0.906 239 R CB 2.567 32.886 30.300 0.031 0.000 1.227 239 R HN 0.500 nan 8.270 nan 0.000 0.468 240 P HA 0.203 nan 4.420 nan 0.000 0.292 240 P C -0.568 176.735 177.300 0.006 0.000 1.287 240 P CA -0.391 62.715 63.100 0.010 0.000 0.800 240 P CB 0.960 32.666 31.700 0.009 0.000 0.945 241 L N 5.327 126.552 121.223 0.003 0.000 2.473 241 L HA 0.154 4.494 4.340 -0.000 0.000 0.268 241 L C -1.051 175.818 176.870 -0.001 0.000 1.215 241 L CA -1.543 53.297 54.840 0.000 0.000 0.823 241 L CB -0.093 41.964 42.059 -0.003 0.000 1.099 241 L HN 0.297 nan 8.230 nan 0.000 0.483 242 P HA 0.025 nan 4.420 nan 0.000 0.249 242 P C -0.164 177.133 177.300 -0.005 0.000 1.686 242 P CA -0.102 62.996 63.100 -0.005 0.000 0.873 242 P CB -0.614 31.082 31.700 -0.006 0.000 1.828 243 T N -3.913 110.639 114.554 -0.004 0.000 2.893 243 T HA 0.375 4.725 4.350 -0.000 0.000 0.279 243 T C 1.204 175.901 174.700 -0.004 0.000 0.991 243 T CA -0.670 61.428 62.100 -0.004 0.000 0.950 243 T CB 0.807 69.672 68.868 -0.005 0.000 1.223 243 T HN -0.175 nan 8.240 nan 0.000 0.585 244 M N 1.347 120.945 119.600 -0.004 0.000 2.288 244 M HA 0.064 4.544 4.480 -0.000 0.000 0.266 244 M C 1.365 177.664 176.300 -0.003 0.000 1.072 244 M CA 1.273 56.571 55.300 -0.003 0.000 1.132 244 M CB -0.282 32.316 32.600 -0.004 0.000 1.386 244 M HN 0.801 nan 8.290 nan 0.000 0.432 245 D N -1.841 118.558 120.400 -0.003 0.000 2.388 245 D HA -0.019 4.621 4.640 -0.000 0.000 0.221 245 D C -0.528 175.772 176.300 0.000 0.000 1.133 245 D CA 0.015 54.014 54.000 -0.001 0.000 0.831 245 D CB -0.653 40.146 40.800 -0.002 0.000 0.962 245 D HN 0.263 nan 8.370 nan 0.000 0.502 246 N N 1.109 119.809 118.700 -0.000 0.000 2.714 246 N HA -0.218 4.522 4.740 -0.000 0.000 0.252 246 N C 0.018 175.530 175.510 0.003 0.000 1.014 246 N CA 0.382 53.433 53.050 0.001 0.000 0.735 246 N CB -1.423 37.066 38.487 0.003 0.000 0.924 246 N HN 0.558 nan 8.380 nan 0.000 0.540 247 M N 1.494 121.094 119.600 0.000 0.000 2.290 247 M HA 0.028 4.507 4.480 -0.000 0.000 0.356 247 M C -1.821 174.480 176.300 0.001 0.000 1.448 247 M CA -0.318 54.981 55.300 -0.001 0.000 0.993 247 M CB 0.559 33.156 32.600 -0.006 0.000 1.934 247 M HN -0.013 nan 8.290 nan 0.000 0.461 248 P HA 0.239 nan 4.420 nan 0.000 0.279 248 P C -1.316 175.980 177.300 -0.007 0.000 1.239 248 P CA -0.103 63.000 63.100 0.005 0.000 0.789 248 P CB 1.083 32.792 31.700 0.015 0.000 0.933 249 I N 1.631 122.194 120.570 -0.012 0.000 2.582 249 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 249 I C -0.530 175.557 176.117 -0.051 0.000 1.066 249 I CA -0.943 60.341 61.300 -0.027 0.000 1.053 249 I CB 2.272 40.264 38.000 -0.013 0.000 1.241 249 I HN 0.275 nan 8.210 nan 0.000 0.421 250 E N 5.075 125.212 120.200 -0.104 0.000 2.179 250 E HA 0.493 4.843 4.350 -0.000 0.000 0.275 250 E C -1.192 175.408 176.600 -0.001 0.000 0.945 250 E CA -0.707 55.513 56.400 -0.301 0.000 0.792 250 E CB 2.000 31.195 29.700 -0.842 0.000 1.125 250 E HN 0.449 nan 8.360 nan 0.000 0.397 251 S N 2.062 117.831 115.700 0.115 0.000 2.526 251 S HA 0.503 4.973 4.470 -0.000 0.000 0.293 251 S C -0.529 174.298 174.600 0.377 0.000 1.092 251 S CA -0.857 57.509 58.200 0.276 0.000 0.980 251 S CB 1.400 64.700 63.200 0.166 0.000 1.048 251 S HN 0.339 nan 8.310 nan 0.000 0.483 252 R N 1.583 122.291 120.500 0.346 0.000 2.483 252 R HA 0.406 4.746 4.340 -0.000 0.000 0.303 252 R C -1.535 174.723 176.300 -0.070 0.000 0.987 252 R CA -0.782 55.378 56.100 0.101 0.000 0.881 252 R CB 1.470 31.860 30.300 0.151 0.000 1.177 252 R HN 0.424 nan 8.270 nan 0.000 0.451 253 L N 3.829 124.916 121.223 -0.226 0.000 2.292 253 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 253 L C -1.413 175.162 176.870 -0.491 0.000 1.065 253 L CA -0.135 54.570 54.840 -0.225 0.000 0.806 253 L CB 0.431 42.418 42.059 -0.120 0.000 1.175 253 L HN 0.433 nan 8.230 nan 0.000 0.431 254 Y N 2.891 122.965 120.300 -0.378 0.000 2.524 254 Y HA 0.750 5.300 4.550 -0.000 0.000 0.344 254 Y C 0.192 175.957 175.900 -0.225 0.000 1.012 254 Y CA -0.488 57.368 58.100 -0.407 0.000 1.068 254 Y CB 2.345 40.289 38.460 -0.860 0.000 1.249 254 Y HN 0.642 nan 8.280 nan 0.000 0.468 255 S N 0.367 116.221 115.700 0.256 0.000 2.537 255 S HA 0.269 4.739 4.470 -0.000 0.000 0.271 255 S C -1.166 173.499 174.600 0.108 0.000 1.148 255 S CA -0.771 57.592 58.200 0.272 0.000 0.868 255 S CB 0.914 64.170 63.200 0.093 0.000 1.115 255 S HN 0.799 nan 8.310 nan 0.000 0.461 256 D N 1.312 121.571 120.400 -0.234 0.000 2.440 256 D HA 0.322 4.962 4.640 -0.000 0.000 0.216 256 D C 1.209 177.381 176.300 -0.214 0.000 1.150 256 D CA 0.631 54.359 54.000 -0.453 0.000 0.832 256 D CB 0.103 40.308 40.800 -0.991 0.000 0.992 256 D HN 1.131 nan 8.370 nan 0.000 0.502 257 G N 0.235 108.958 108.800 -0.129 0.000 2.232 257 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.226 257 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.226 257 G C 0.475 175.260 174.900 -0.192 0.000 0.996 257 G CA 0.379 45.398 45.100 -0.134 0.000 0.626 257 G HN 0.427 nan 8.290 nan 0.000 0.509 258 L N -1.297 119.799 121.223 -0.213 0.000 2.678 258 L HA 0.743 5.083 4.340 -0.000 0.000 0.211 258 L C 0.144 176.869 176.870 -0.242 0.000 1.043 258 L CA 0.258 54.892 54.840 -0.342 0.000 0.881 258 L CB 0.246 41.950 42.059 -0.591 0.000 1.361 258 L HN 0.033 nan 8.230 nan 0.000 0.484 259 F N 0.718 120.779 119.950 0.186 0.000 2.432 259 F HA 0.676 5.203 4.527 -0.000 0.000 0.329 259 F C 0.556 176.597 175.800 0.402 0.000 1.076 259 F CA -0.330 57.875 58.000 0.341 0.000 1.018 259 F CB 1.637 40.915 39.000 0.462 0.000 1.201 259 F HN 0.114 nan 8.300 nan 0.000 0.489 260 S N 1.846 117.905 115.700 0.599 0.000 2.588 260 S HA 0.921 5.391 4.470 -0.000 0.000 0.275 260 S C -1.281 173.551 174.600 0.386 0.000 1.130 260 S CA -0.746 57.688 58.200 0.390 0.000 0.855 260 S CB 2.453 65.783 63.200 0.217 0.000 1.116 260 S HN 0.746 nan 8.310 nan 0.000 0.472 261 F N -1.512 118.571 119.950 0.222 0.000 2.744 261 F HA 0.805 5.332 4.527 -0.000 0.000 0.311 261 F C -1.013 174.888 175.800 0.168 0.000 1.144 261 F CA -0.681 57.401 58.000 0.137 0.000 0.938 261 F CB 0.784 39.798 39.000 0.023 0.000 1.292 261 F HN 0.880 nan 8.300 nan 0.000 0.444 262 S N 0.727 116.641 115.700 0.357 0.000 2.568 262 S HA 0.887 5.357 4.470 -0.000 0.000 0.302 262 S C -1.514 173.343 174.600 0.428 0.000 1.082 262 S CA -0.806 57.571 58.200 0.295 0.000 1.009 262 S CB 1.845 65.153 63.200 0.180 0.000 1.069 262 S HN 0.862 nan 8.310 nan 0.000 0.500 263 V N 2.664 122.844 119.914 0.444 0.000 2.378 263 V HA 0.457 4.577 4.120 -0.000 0.000 0.288 263 V C -1.013 175.244 176.094 0.271 0.000 1.016 263 V CA -0.712 61.808 62.300 0.367 0.000 0.840 263 V CB 0.728 32.856 31.823 0.509 0.000 0.994 263 V HN 0.930 nan 8.190 nan 0.000 0.431 264 N N 3.419 122.172 118.700 0.089 0.000 2.362 264 N HA 0.730 5.470 4.740 -0.000 0.000 0.298 264 N C -1.084 174.330 175.510 -0.159 0.000 1.048 264 N CA -0.518 52.547 53.050 0.026 0.000 0.858 264 N CB 2.476 40.988 38.487 0.042 0.000 1.218 264 N HN 0.374 nan 8.380 nan 0.000 0.488 265 V N 2.310 122.087 119.914 -0.227 0.000 2.483 265 V HA 0.518 4.638 4.120 -0.000 0.000 0.297 265 V C -0.679 175.316 176.094 -0.164 0.000 1.027 265 V CA -0.915 61.177 62.300 -0.346 0.000 0.855 265 V CB 1.110 32.416 31.823 -0.862 0.000 0.995 265 V HN 0.858 nan 8.190 nan 0.000 0.424 266 N N 3.667 122.297 118.700 -0.117 0.000 2.380 266 N HA 0.452 5.192 4.740 -0.000 0.000 0.290 266 N C -0.441 175.034 175.510 -0.058 0.000 1.236 266 N CA -1.067 51.944 53.050 -0.065 0.000 0.780 266 N CB 2.242 40.703 38.487 -0.044 0.000 1.438 266 N HN 0.511 nan 8.380 nan 0.000 0.491 267 R N 0.162 120.640 120.500 -0.037 0.000 2.537 267 R HA 0.119 4.459 4.340 -0.000 0.000 0.281 267 R C 0.061 176.333 176.300 -0.046 0.000 0.988 267 R CA -0.082 55.996 56.100 -0.036 0.000 1.077 267 R CB 0.112 30.399 30.300 -0.022 0.000 0.932 267 R HN 0.709 nan 8.270 nan 0.000 0.409 268 A N 4.167 126.952 122.820 -0.058 0.000 2.524 268 A HA 0.128 4.447 4.320 -0.000 0.000 0.250 268 A C -0.088 177.470 177.584 -0.043 0.000 1.078 268 A CA 0.193 52.195 52.037 -0.057 0.000 0.761 268 A CB 0.448 19.406 19.000 -0.071 0.000 1.012 268 A HN 0.760 nan 8.150 nan 0.000 0.500 269 T N 4.571 119.103 114.554 -0.037 0.000 2.928 269 T HA 0.481 4.831 4.350 -0.000 0.000 0.284 269 T C -1.390 173.292 174.700 -0.028 0.000 1.008 269 T CA -0.923 61.160 62.100 -0.029 0.000 1.057 269 T CB 1.344 70.197 68.868 -0.024 0.000 1.018 269 T HN 0.603 nan 8.240 nan 0.000 0.493 270 P HA 0.014 nan 4.420 nan 0.000 0.226 270 P C 0.703 177.990 177.300 -0.021 0.000 1.153 270 P CA 0.605 63.692 63.100 -0.023 0.000 0.777 270 P CB 0.209 31.897 31.700 -0.019 0.000 0.794 271 S N -0.866 114.822 115.700 -0.020 0.000 2.634 271 S HA 0.125 4.595 4.470 -0.000 0.000 0.221 271 S C 0.768 175.356 174.600 -0.020 0.000 0.952 271 S CA -0.162 58.028 58.200 -0.018 0.000 0.930 271 S CB -0.234 62.957 63.200 -0.015 0.000 0.780 271 S HN 0.081 nan 8.310 nan 0.000 0.498 272 S N 3.071 118.756 115.700 -0.025 0.000 2.489 272 S HA 0.541 5.011 4.470 -0.000 0.000 0.277 272 S C 0.343 174.927 174.600 -0.028 0.000 1.230 272 S CA -0.586 57.597 58.200 -0.028 0.000 1.053 272 S CB 1.010 64.189 63.200 -0.035 0.000 0.955 272 S HN 0.564 nan 8.310 nan 0.000 0.488 273 T N -0.314 114.224 114.554 -0.025 0.000 2.883 273 T HA 0.455 4.805 4.350 -0.000 0.000 0.301 273 T C -1.439 173.247 174.700 -0.025 0.000 1.158 273 T CA -1.150 60.936 62.100 -0.024 0.000 1.007 273 T CB 0.954 69.810 68.868 -0.020 0.000 1.186 273 T HN 0.248 nan 8.240 nan 0.000 0.499 274 D N 1.425 121.810 120.400 -0.025 0.000 2.424 274 D HA 0.521 5.161 4.640 -0.000 0.000 0.244 274 D C -0.046 176.242 176.300 -0.021 0.000 1.134 274 D CA 0.475 54.460 54.000 -0.025 0.000 0.881 274 D CB 0.829 41.613 40.800 -0.027 0.000 1.191 274 D HN 0.509 nan 8.370 nan 0.000 0.445 275 Q N 0.576 120.364 119.800 -0.020 0.000 2.511 275 Q HA 0.689 5.029 4.340 -0.000 0.000 0.289 275 Q C -1.424 174.567 176.000 -0.015 0.000 1.021 275 Q CA -0.864 54.930 55.803 -0.015 0.000 0.785 275 Q CB 2.660 31.392 28.738 -0.010 0.000 1.472 275 Q HN 0.337 nan 8.270 nan 0.000 0.411 276 M N 2.598 122.193 119.600 -0.009 0.000 2.221 276 M HA 0.553 5.033 4.480 -0.000 0.000 0.259 276 M C -2.540 173.762 176.300 0.003 0.000 1.001 276 M CA -0.503 54.793 55.300 -0.008 0.000 1.009 276 M CB 1.657 34.250 32.600 -0.013 0.000 1.939 276 M HN 0.517 nan 8.290 nan 0.000 0.477 277 L N 4.446 125.675 121.223 0.010 0.000 2.409 277 L HA 0.773 5.113 4.340 -0.000 0.000 0.272 277 L C -1.533 175.356 176.870 0.032 0.000 0.980 277 L CA -0.173 54.678 54.840 0.019 0.000 0.826 277 L CB 1.813 43.884 42.059 0.020 0.000 1.268 277 L HN 0.865 nan 8.230 nan 0.000 0.407 278 R N 2.345 122.867 120.500 0.037 0.000 2.621 278 R HA 0.760 5.100 4.340 -0.000 0.000 0.292 278 R C -1.391 174.938 176.300 0.048 0.000 0.969 278 R CA -0.316 55.816 56.100 0.053 0.000 0.887 278 R CB 1.831 32.170 30.300 0.065 0.000 1.180 278 R HN 0.725 nan 8.270 nan 0.000 0.450 279 T N 2.867 117.455 114.554 0.056 0.000 3.187 279 T HA 0.470 4.819 4.350 -0.000 0.000 0.328 279 T C 0.268 175.001 174.700 0.054 0.000 0.951 279 T CA 0.564 62.693 62.100 0.048 0.000 1.049 279 T CB 0.473 69.370 68.868 0.048 0.000 1.015 279 T HN 1.009 nan 8.240 nan 0.000 0.461 280 G N 5.421 114.241 108.800 0.034 0.000 2.550 280 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.277 280 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.277 280 G C 0.704 175.619 174.900 0.025 0.000 1.190 280 G CA 0.537 45.651 45.100 0.023 0.000 0.971 280 G HN 1.234 nan 8.290 nan 0.000 0.559 281 R N 0.835 121.374 120.500 0.066 0.000 2.346 281 R HA 0.177 4.517 4.340 -0.000 0.000 0.199 281 R C 1.164 177.586 176.300 0.204 0.000 1.015 281 R CA 1.014 57.197 56.100 0.138 0.000 1.058 281 R CB 0.029 30.446 30.300 0.196 0.000 0.921 281 R HN 0.459 nan 8.270 nan 0.000 0.475 282 R N 1.131 121.722 120.500 0.152 0.000 2.246 282 R HA 0.202 4.542 4.340 -0.000 0.000 0.332 282 R C -1.234 175.140 176.300 0.122 0.000 0.974 282 R CA -0.209 55.978 56.100 0.145 0.000 0.837 282 R CB 1.538 31.908 30.300 0.117 0.000 1.145 282 R HN 0.007 nan 8.270 nan 0.000 0.467 283 T N 3.534 118.161 114.554 0.122 0.000 2.797 283 T HA 0.352 4.702 4.350 -0.000 0.000 0.279 283 T C -0.900 173.833 174.700 0.054 0.000 0.991 283 T CA -0.464 61.683 62.100 0.078 0.000 0.979 283 T CB 1.596 70.497 68.868 0.054 0.000 0.943 283 T HN 0.235 nan 8.240 nan 0.000 0.444 284 V N 3.168 123.104 119.914 0.037 0.000 2.325 284 V HA 0.488 4.608 4.120 -0.000 0.000 0.280 284 V C -0.024 176.072 176.094 0.004 0.000 1.016 284 V CA -0.618 61.699 62.300 0.027 0.000 0.818 284 V CB 1.414 33.256 31.823 0.031 0.000 1.019 284 V HN 0.880 nan 8.190 nan 0.000 0.434 285 S N 3.583 119.276 115.700 -0.012 0.000 2.449 285 S HA 0.707 5.177 4.470 -0.000 0.000 0.310 285 S C -0.180 174.402 174.600 -0.029 0.000 1.096 285 S CA -0.263 57.920 58.200 -0.029 0.000 1.095 285 S CB 1.160 64.326 63.200 -0.056 0.000 1.007 285 S HN 0.737 nan 8.310 nan 0.000 0.474 286 T N 3.833 118.370 114.554 -0.029 0.000 2.841 286 T HA 0.575 4.925 4.350 -0.000 0.000 0.285 286 T C -0.816 173.862 174.700 -0.037 0.000 0.991 286 T CA -0.534 61.547 62.100 -0.032 0.000 0.966 286 T CB 1.535 70.388 68.868 -0.025 0.000 0.962 286 T HN 0.480 nan 8.240 nan 0.000 0.438 287 S N 1.531 117.205 115.700 -0.043 0.000 2.600 287 S HA 0.800 5.270 4.470 -0.000 0.000 0.300 287 S C -0.827 173.748 174.600 -0.042 0.000 1.087 287 S CA -0.751 57.425 58.200 -0.040 0.000 0.965 287 S CB 1.852 65.029 63.200 -0.038 0.000 1.089 287 S HN 0.493 nan 8.310 nan 0.000 0.496 288 V N 2.536 122.426 119.914 -0.039 0.000 2.488 288 V HA 0.598 4.718 4.120 -0.000 0.000 0.293 288 V C -0.492 175.572 176.094 -0.049 0.000 1.027 288 V CA -0.461 61.811 62.300 -0.047 0.000 0.862 288 V CB 1.319 33.114 31.823 -0.046 0.000 1.008 288 V HN 0.819 nan 8.190 nan 0.000 0.428 289 R N 2.501 122.964 120.500 -0.062 0.000 2.734 289 R HA 0.420 4.760 4.340 -0.000 0.000 0.271 289 R C -0.823 175.375 176.300 -0.170 0.000 1.021 289 R CA -1.008 55.045 56.100 -0.077 0.000 0.893 289 R CB 1.607 31.891 30.300 -0.026 0.000 1.244 289 R HN 0.672 nan 8.270 nan 0.000 0.464 290 D N 1.469 121.747 120.400 -0.204 0.000 2.733 290 D HA -0.236 4.404 4.640 -0.000 0.000 0.232 290 D C -0.265 175.817 176.300 -0.364 0.000 1.161 290 D CA 1.647 55.440 54.000 -0.345 0.000 0.653 290 D CB -0.672 39.744 40.800 -0.640 0.000 1.052 290 D HN 0.827 nan 8.370 nan 0.000 0.424 291 N N -1.590 116.979 118.700 -0.218 0.000 2.818 291 N HA -0.235 4.505 4.740 -0.000 0.000 0.250 291 N C -0.824 174.588 175.510 -0.164 0.000 1.108 291 N CA 1.298 54.248 53.050 -0.167 0.000 0.745 291 N CB -0.788 37.607 38.487 -0.153 0.000 1.104 291 N HN 0.636 nan 8.380 nan 0.000 0.557 292 A N 0.071 122.787 122.820 -0.173 0.000 2.393 292 A HA 0.583 4.903 4.320 -0.000 0.000 0.306 292 A C -0.516 177.014 177.584 -0.090 0.000 1.050 292 A CA -0.555 51.409 52.037 -0.122 0.000 0.724 292 A CB 1.314 20.253 19.000 -0.102 0.000 1.248 292 A HN 0.348 nan 8.150 nan 0.000 0.424 293 E N 2.743 122.892 120.200 -0.085 0.000 2.044 293 E HA 0.461 4.811 4.350 -0.000 0.000 0.282 293 E C -1.134 175.406 176.600 -0.100 0.000 1.031 293 E CA -0.230 56.124 56.400 -0.075 0.000 0.824 293 E CB 0.311 29.974 29.700 -0.061 0.000 1.076 293 E HN 0.550 nan 8.360 nan 0.000 0.395 294 I N 4.337 124.849 120.570 -0.096 0.000 2.312 294 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 294 I C -0.325 175.741 176.117 -0.084 0.000 1.008 294 I CA -0.378 60.845 61.300 -0.128 0.000 1.226 294 I CB 1.764 39.690 38.000 -0.123 0.000 1.371 294 I HN 0.390 nan 8.210 nan 0.000 0.468 295 T N 6.901 121.412 114.554 -0.072 0.000 2.791 295 T HA 0.498 4.848 4.350 -0.000 0.000 0.288 295 T C -0.138 174.567 174.700 0.008 0.000 0.999 295 T CA -0.413 61.670 62.100 -0.027 0.000 0.952 295 T CB 0.934 69.794 68.868 -0.013 0.000 0.938 295 T HN 0.174 nan 8.240 nan 0.000 0.444 296 I N 4.039 124.613 120.570 0.007 0.000 2.321 296 I HA 0.445 4.614 4.170 -0.000 0.000 0.291 296 I C -0.181 175.971 176.117 0.058 0.000 0.998 296 I CA -0.869 60.452 61.300 0.035 0.000 1.227 296 I CB 0.966 38.925 38.000 -0.068 0.000 1.368 296 I HN 0.303 nan 8.210 nan 0.000 0.466 297 V N 5.453 125.449 119.914 0.136 0.000 2.531 297 V HA 0.971 5.091 4.120 -0.000 0.000 0.301 297 V C 0.396 176.617 176.094 0.212 0.000 1.034 297 V CA -0.224 62.158 62.300 0.137 0.000 0.865 297 V CB 1.464 33.360 31.823 0.121 0.000 0.995 297 V HN 1.103 nan 8.190 nan 0.000 0.424 298 G N 3.954 112.871 108.800 0.194 0.000 2.345 298 G HA2 0.199 4.159 3.960 -0.000 0.000 0.285 298 G HA3 0.199 4.159 3.960 -0.000 0.000 0.285 298 G C -1.104 173.943 174.900 0.245 0.000 1.297 298 G CA -0.795 44.466 45.100 0.269 0.000 0.875 298 G HN 0.557 nan 8.290 nan 0.000 0.506 299 E N 0.607 121.000 120.200 0.322 0.000 1.979 299 E HA 0.468 4.818 4.350 -0.000 0.000 0.285 299 E C -0.408 176.191 176.600 -0.002 0.000 1.188 299 E CA 0.095 56.695 56.400 0.334 0.000 1.214 299 E CB 0.289 30.309 29.700 0.533 0.000 1.210 299 E HN 0.295 nan 8.360 nan 0.000 0.477 300 L N 1.748 122.864 121.223 -0.177 0.000 2.422 300 L HA 0.456 4.796 4.340 -0.000 0.000 0.264 300 L C -2.481 174.037 176.870 -0.587 0.000 0.984 300 L CA -2.798 51.715 54.840 -0.545 0.000 0.819 300 L CB 2.357 44.144 42.059 -0.453 0.000 1.330 300 L HN 0.065 nan 8.230 nan 0.000 0.410 301 P HA 0.070 nan 4.420 nan 0.000 0.266 301 P C -2.117 175.071 177.300 -0.188 0.000 1.195 301 P CA -0.840 62.042 63.100 -0.363 0.000 0.768 301 P CB 0.283 31.806 31.700 -0.296 0.000 0.838 302 P HA -0.242 nan 4.420 nan 0.000 0.217 302 P C 1.533 178.778 177.300 -0.092 0.000 1.151 302 P CA 1.509 64.569 63.100 -0.066 0.000 0.849 302 P CB -0.078 31.608 31.700 -0.022 0.000 0.787 303 Q N -0.988 118.758 119.800 -0.089 0.000 2.119 303 Q HA -0.129 4.211 4.340 -0.000 0.000 0.201 303 Q C 1.626 177.559 176.000 -0.110 0.000 0.972 303 Q CA 1.949 57.695 55.803 -0.094 0.000 0.847 303 Q CB -0.544 28.145 28.738 -0.080 0.000 0.903 303 Q HN 0.154 nan 8.270 nan 0.000 0.433 304 T N 0.630 115.112 114.554 -0.120 0.000 2.777 304 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 304 T C 1.820 176.440 174.700 -0.134 0.000 1.040 304 T CA 1.109 63.165 62.100 -0.074 0.000 1.141 304 T CB -0.339 68.449 68.868 -0.134 0.000 0.868 304 T HN 0.465 nan 8.240 nan 0.000 0.444 305 A N 1.861 124.547 122.820 -0.223 0.000 1.877 305 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 305 A C 2.287 179.777 177.584 -0.156 0.000 1.186 305 A CA 1.552 53.437 52.037 -0.254 0.000 0.620 305 A CB -0.448 18.421 19.000 -0.220 0.000 0.822 305 A HN 0.407 nan 8.150 nan 0.000 0.443 306 K N -0.991 119.338 120.400 -0.118 0.000 2.057 306 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 306 K C 2.405 178.952 176.600 -0.089 0.000 1.049 306 K CA 1.470 57.702 56.287 -0.093 0.000 0.931 306 K CB -0.172 32.277 32.500 -0.086 0.000 0.714 306 K HN 0.464 nan 8.250 nan 0.000 0.440 307 R N 1.126 121.563 120.500 -0.105 0.000 2.081 307 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 307 R C 2.200 178.507 176.300 0.011 0.000 1.131 307 R CA 1.179 57.198 56.100 -0.136 0.000 0.960 307 R CB -0.178 29.919 30.300 -0.338 0.000 0.856 307 R HN 0.139 nan 8.270 nan 0.000 0.436 308 I N 0.610 121.229 120.570 0.083 0.000 2.226 308 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 308 I C 2.545 178.674 176.117 0.019 0.000 1.100 308 I CA 1.310 62.663 61.300 0.088 0.000 1.374 308 I CB -0.395 37.526 38.000 -0.133 0.000 1.057 308 I HN 0.309 nan 8.210 nan 0.000 0.413 309 A N 0.597 123.397 122.820 -0.034 0.000 1.877 309 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 309 A C 2.142 179.722 177.584 -0.006 0.000 1.186 309 A CA 1.676 53.692 52.037 -0.034 0.000 0.620 309 A CB -0.662 18.306 19.000 -0.053 0.000 0.822 309 A HN 0.449 nan 8.150 nan 0.000 0.443 310 E N -0.496 119.695 120.200 -0.015 0.000 2.401 310 E HA -0.143 4.207 4.350 -0.000 0.000 0.199 310 E C 0.597 177.207 176.600 0.017 0.000 1.023 310 E CA 0.996 57.391 56.400 -0.008 0.000 0.859 310 E CB -0.184 29.489 29.700 -0.045 0.000 0.780 310 E HN 0.641 nan 8.360 nan 0.000 0.523 311 N N -0.090 118.633 118.700 0.038 0.000 2.214 311 N HA 0.163 4.903 4.740 -0.000 0.000 0.214 311 N C -0.562 174.996 175.510 0.079 0.000 1.132 311 N CA -0.073 53.020 53.050 0.072 0.000 0.856 311 N CB 0.635 39.202 38.487 0.133 0.000 1.020 311 N HN -0.003 nan 8.380 nan 0.000 0.509 312 I N 1.315 121.914 120.570 0.048 0.000 2.396 312 I HA 0.094 4.264 4.170 -0.000 0.000 0.289 312 I C 0.309 176.380 176.117 -0.077 0.000 1.056 312 I CA -0.145 61.143 61.300 -0.019 0.000 1.365 312 I CB 0.759 38.696 38.000 -0.105 0.000 1.407 312 I HN -0.093 nan 8.210 nan 0.000 0.509 313 K N 5.713 126.060 120.400 -0.088 0.000 2.095 313 K HA 0.606 4.926 4.320 -0.000 0.000 0.252 313 K C -1.267 175.204 176.600 -0.216 0.000 0.977 313 K CA -0.570 55.713 56.287 -0.007 0.000 0.900 313 K CB 1.495 34.037 32.500 0.071 0.000 1.060 313 K HN 0.238 nan 8.250 nan 0.000 0.449 314 F N 0.350 120.380 119.950 0.133 0.000 2.518 314 F HA 0.333 4.860 4.527 -0.000 0.000 0.323 314 F C 0.924 176.791 175.800 0.112 0.000 1.129 314 F CA -0.310 57.781 58.000 0.151 0.000 0.920 314 F CB 1.487 40.558 39.000 0.119 0.000 1.160 314 F HN 0.852 nan 8.300 nan 0.000 0.440 315 G N 1.953 110.897 108.800 0.240 0.000 2.578 315 G HA2 0.167 4.127 3.960 -0.000 0.000 0.284 315 G HA3 0.167 4.127 3.960 -0.000 0.000 0.284 315 G C 0.359 175.330 174.900 0.118 0.000 1.283 315 G CA 0.253 45.449 45.100 0.160 0.000 0.944 315 G HN 2.043 nan 8.290 nan 0.000 0.558 316 A N 0.000 122.876 122.820 0.094 0.000 2.254 316 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 316 A CA 0.000 52.080 52.037 0.072 0.000 0.836 316 A CB 0.000 19.046 19.000 0.076 0.000 0.831 316 A HN 0.000 nan 8.150 nan 0.000 0.486