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 1s0u_1_A DATA FIRST_RESID 34 DATA SEQUENCE SQAEVNIGMV GHVDHGKTSL TKALTGVWTD XXXXXXXRGI SIRLGYADCE DATA SEQUENCE IRKCPQcGTY TTKPRCPNcL AETEFLRRVS FVDSPGHETL MATMLSGASL DATA SEQUENCE MDGAILVIAA NEPCPQPQTK EHLMALEILG IDKIIIVQNK IDLVDEKQAE DATA SEQUENCE ENYEQIKEFV KGTIAENAPI IPIXXXXXXN IDVLLKAIQD FIPTPKRDPD DATA SEQUENCE ATPRMYVARS FDINKPGTEI KDLKGGVLGG AIIQGVFKVG DEIEIRPGIK DATA SEQUENCE VTEGNKTFWK PLTTKIVSLA AGNTILRKAH PGGLIGVGTT LDPYLTKSDA DATA SEQUENCE LTGSVVGLPG TLPPIREKIT IRANLLDRVV GTKEELKIEP LRTGEVLMLN DATA SEQUENCE IGTATTAGVI TSARGDIADI KLKLPICAEI GDRVAISRRV GSRWRLIGYG DATA SEQUENCE TIEG 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 34 S HA 0.000 nan 4.470 nan 0.000 0.327 34 S C 0.000 174.557 174.600 -0.072 0.000 1.055 34 S CA 0.000 58.122 58.200 -0.130 0.000 1.107 34 S CB 0.000 63.083 63.200 -0.196 0.000 0.593 35 Q N 1.771 121.544 119.800 -0.045 0.000 2.171 35 Q HA 0.863 5.202 4.340 -0.001 0.000 0.217 35 Q C -0.023 175.990 176.000 0.022 0.000 0.995 35 Q CA -1.047 54.722 55.803 -0.057 0.000 0.979 35 Q CB 0.778 29.413 28.738 -0.170 0.000 1.152 35 Q HN 0.735 nan 8.270 nan 0.000 0.525 36 A N 0.468 123.294 122.820 0.010 0.000 2.450 36 A HA 0.108 4.428 4.320 -0.001 0.000 0.255 36 A C 0.144 177.780 177.584 0.087 0.000 1.096 36 A CA -0.334 51.732 52.037 0.047 0.000 0.778 36 A CB 0.084 19.095 19.000 0.018 0.000 1.031 36 A HN 0.866 nan 8.150 nan 0.000 0.494 37 E N 1.049 121.318 120.200 0.116 0.000 2.447 37 E HA 0.178 4.527 4.350 -0.001 0.000 0.195 37 E C -0.467 176.191 176.600 0.097 0.000 1.028 37 E CA 0.394 56.890 56.400 0.160 0.000 0.876 37 E CB 0.410 30.188 29.700 0.130 0.000 0.885 37 E HN 0.436 nan 8.360 nan 0.000 0.500 38 V N 1.223 121.166 119.914 0.048 0.000 3.012 38 V HA 0.209 4.329 4.120 -0.001 0.000 0.307 38 V C -1.180 174.917 176.094 0.005 0.000 1.166 38 V CA -1.203 61.113 62.300 0.027 0.000 0.974 38 V CB 2.296 34.122 31.823 0.004 0.000 1.040 38 V HN 0.011 nan 8.190 nan 0.000 0.428 39 N N 2.754 121.472 118.700 0.031 0.000 2.425 39 N HA 0.677 5.416 4.740 -0.001 0.000 0.268 39 N C -1.031 174.493 175.510 0.024 0.000 0.991 39 N CA -0.201 52.872 53.050 0.038 0.000 0.931 39 N CB 1.396 39.934 38.487 0.086 0.000 1.130 39 N HN 0.552 nan 8.380 nan 0.000 0.493 40 I N 0.724 121.304 120.570 0.017 0.000 2.418 40 I HA 0.399 4.569 4.170 -0.001 0.000 0.287 40 I C 0.785 177.017 176.117 0.191 0.000 1.008 40 I CA -1.048 60.315 61.300 0.105 0.000 1.104 40 I CB 1.878 39.960 38.000 0.137 0.000 1.264 40 I HN 0.397 nan 8.210 nan 0.000 0.438 41 G N 7.070 115.936 108.800 0.110 0.000 2.390 41 G HA2 0.432 4.391 3.960 -0.001 0.000 0.270 41 G HA3 0.432 4.391 3.960 -0.001 0.000 0.270 41 G C -0.209 174.731 174.900 0.067 0.000 1.211 41 G CA -0.511 44.623 45.100 0.057 0.000 0.842 41 G HN 0.386 nan 8.290 nan 0.000 0.519 42 M N 3.042 122.656 119.600 0.022 0.000 2.055 42 M HA 0.279 4.758 4.480 -0.001 0.000 0.347 42 M C 0.084 176.359 176.300 -0.041 0.000 1.123 42 M CA -0.510 54.773 55.300 -0.028 0.000 1.035 42 M CB 0.600 33.148 32.600 -0.086 0.000 1.484 42 M HN 0.418 nan 8.290 nan 0.000 0.428 43 V N 0.911 120.821 119.914 -0.007 0.000 3.158 43 V HA 1.147 5.267 4.120 -0.001 0.000 0.315 43 V C 0.078 176.290 176.094 0.196 0.000 1.148 43 V CA -0.374 61.949 62.300 0.038 0.000 1.042 43 V CB 1.605 33.399 31.823 -0.049 0.000 1.101 43 V HN 0.987 nan 8.190 nan 0.000 0.448 44 G N -0.392 108.687 108.800 0.466 0.000 2.392 44 G HA2 0.103 4.062 3.960 -0.001 0.000 0.677 44 G HA3 0.103 4.062 3.960 -0.001 0.000 0.677 44 G C -0.774 174.135 174.900 0.015 0.000 1.334 44 G CA -0.306 44.904 45.100 0.184 0.000 0.961 44 G HN 1.706 nan 8.290 nan 0.000 0.616 45 H N 0.439 119.296 119.070 -0.355 0.000 3.038 45 H HA 0.141 4.696 4.556 -0.001 0.000 0.338 45 H C 2.165 177.345 175.328 -0.246 0.000 1.041 45 H CA 1.191 56.946 56.048 -0.489 0.000 1.394 45 H CB 1.269 30.407 29.762 -1.040 0.000 1.357 45 H HN 1.237 nan 8.280 nan 0.000 0.600 46 V N 1.467 121.087 119.914 -0.491 0.000 2.982 46 V HA -0.136 3.984 4.120 -0.001 0.000 0.265 46 V C 0.803 176.953 176.094 0.092 0.000 1.122 46 V CA 1.978 64.185 62.300 -0.155 0.000 1.143 46 V CB -0.083 31.617 31.823 -0.205 0.000 0.726 46 V HN 0.636 nan 8.190 nan 0.000 0.507 47 D N -1.209 119.465 120.400 0.455 0.000 2.433 47 D HA 0.131 4.770 4.640 -0.001 0.000 0.211 47 D C 1.543 178.042 176.300 0.332 0.000 1.114 47 D CA 0.176 54.383 54.000 0.345 0.000 0.837 47 D CB -0.092 40.903 40.800 0.324 0.000 0.984 47 D HN 0.652 nan 8.370 nan 0.000 0.505 48 H N 0.011 119.164 119.070 0.138 0.000 2.555 48 H HA 0.157 4.713 4.556 -0.001 0.000 0.269 48 H C 1.346 176.689 175.328 0.025 0.000 0.988 48 H CA 0.519 56.587 56.048 0.033 0.000 1.178 48 H CB 0.801 30.575 29.762 0.020 0.000 1.373 48 H HN 0.243 nan 8.280 nan 0.000 0.588 49 G N 1.312 110.205 108.800 0.154 0.000 2.227 49 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.168 49 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.168 49 G C 1.232 176.159 174.900 0.045 0.000 1.006 49 G CA 0.205 45.353 45.100 0.080 0.000 0.684 49 G HN 0.466 nan 8.290 nan 0.000 0.489 50 K N -0.079 120.348 120.400 0.044 0.000 2.211 50 K HA 0.034 4.354 4.320 -0.001 0.000 0.203 50 K C 2.008 178.591 176.600 -0.029 0.000 1.050 50 K CA 1.870 58.151 56.287 -0.010 0.000 0.945 50 K CB -0.453 32.043 32.500 -0.006 0.000 0.732 50 K HN 0.165 nan 8.250 nan 0.000 0.451 51 T N 1.278 115.835 114.554 0.005 0.000 2.777 51 T HA -0.146 4.203 4.350 -0.001 0.000 0.266 51 T C 2.182 176.903 174.700 0.036 0.000 1.040 51 T CA 1.820 63.927 62.100 0.011 0.000 1.141 51 T CB -0.265 68.624 68.868 0.035 0.000 0.868 51 T HN 0.604 nan 8.240 nan 0.000 0.444 52 S N 1.428 117.155 115.700 0.045 0.000 2.387 52 S HA 0.020 4.489 4.470 -0.001 0.000 0.226 52 S C 2.030 176.642 174.600 0.019 0.000 1.026 52 S CA 0.445 58.676 58.200 0.052 0.000 0.972 52 S CB -0.657 62.573 63.200 0.049 0.000 0.814 52 S HN 0.258 nan 8.310 nan 0.000 0.477 53 L N 2.386 123.599 121.223 -0.015 0.000 2.083 53 L HA -0.015 4.325 4.340 -0.001 0.000 0.209 53 L C 2.427 179.233 176.870 -0.106 0.000 1.083 53 L CA 2.011 56.816 54.840 -0.058 0.000 0.752 53 L CB -1.372 40.634 42.059 -0.088 0.000 0.899 53 L HN 0.327 nan 8.230 nan 0.000 0.433 54 T N -0.896 113.589 114.554 -0.115 0.000 2.777 54 T HA -0.191 4.158 4.350 -0.001 0.000 0.266 54 T C 1.874 176.577 174.700 0.006 0.000 1.040 54 T CA 1.547 63.572 62.100 -0.126 0.000 1.141 54 T CB -0.148 68.670 68.868 -0.083 0.000 0.868 54 T HN 0.146 nan 8.240 nan 0.000 0.444 55 K N 2.075 122.504 120.400 0.048 0.000 2.026 55 K HA 0.092 4.411 4.320 -0.001 0.000 0.208 55 K C 2.275 178.922 176.600 0.079 0.000 1.048 55 K CA 1.597 57.942 56.287 0.096 0.000 0.929 55 K CB -0.921 31.654 32.500 0.125 0.000 0.713 55 K HN 0.231 nan 8.250 nan 0.000 0.439 56 A N 0.515 123.366 122.820 0.053 0.000 1.940 56 A HA -0.094 4.226 4.320 -0.001 0.000 0.219 56 A C 2.157 179.784 177.584 0.071 0.000 1.176 56 A CA 1.704 53.772 52.037 0.053 0.000 0.631 56 A CB -0.604 18.417 19.000 0.035 0.000 0.814 56 A HN 0.341 nan 8.150 nan 0.000 0.446 57 L N -0.870 120.398 121.223 0.075 0.000 2.446 57 L HA 0.003 4.343 4.340 -0.001 0.000 0.219 57 L C 2.185 179.168 176.870 0.188 0.000 1.116 57 L CA 1.459 56.383 54.840 0.140 0.000 0.844 57 L CB -0.128 42.038 42.059 0.177 0.000 0.970 57 L HN 0.650 nan 8.230 nan 0.000 0.457 58 T N -6.066 108.590 114.554 0.169 0.000 2.986 58 T HA 0.247 4.597 4.350 -0.001 0.000 0.264 58 T C 1.395 176.177 174.700 0.135 0.000 0.964 58 T CA 0.496 62.702 62.100 0.175 0.000 0.895 58 T CB 0.978 69.980 68.868 0.222 0.000 1.163 58 T HN 0.261 nan 8.240 nan 0.000 0.517 59 G N 1.218 110.089 108.800 0.119 0.000 2.168 59 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.263 59 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.263 59 G C 0.033 175.010 174.900 0.129 0.000 0.977 59 G CA 0.230 45.394 45.100 0.107 0.000 0.659 59 G HN 0.817 nan 8.290 nan 0.000 0.533 60 V N 0.412 120.415 119.914 0.148 0.000 2.370 60 V HA 0.538 4.658 4.120 -0.001 0.000 0.283 60 V C 0.283 176.509 176.094 0.221 0.000 1.023 60 V CA -0.858 61.545 62.300 0.173 0.000 0.857 60 V CB 1.374 33.287 31.823 0.150 0.000 0.985 60 V HN 0.373 nan 8.190 nan 0.000 0.443 61 W N 5.052 126.379 121.300 0.045 0.000 2.485 61 W HA 0.442 5.101 4.660 -0.001 0.000 0.315 61 W C 1.278 177.820 176.519 0.038 0.000 1.304 61 W CA -0.217 57.150 57.345 0.036 0.000 1.345 61 W CB 0.370 29.849 29.460 0.031 0.000 1.368 61 W HN 0.913 nan 8.180 nan 0.000 0.497 62 T N 3.672 118.110 114.554 -0.194 0.000 3.118 62 T HA 0.178 4.527 4.350 -0.001 0.000 0.269 62 T C 0.798 175.148 174.700 -0.583 0.000 1.166 62 T CA 2.224 64.147 62.100 -0.295 0.000 1.073 62 T CB -1.452 67.315 68.868 -0.168 0.000 0.884 62 T HN 1.229 nan 8.240 nan 0.000 0.550 72 G N -0.017 108.815 108.800 0.053 0.000 2.674 72 G HA2 0.091 4.050 3.960 -0.001 0.000 0.686 72 G HA3 0.091 4.050 3.960 -0.001 0.000 0.686 72 G C -0.476 174.345 174.900 -0.132 0.000 1.195 72 G CA -0.387 44.508 45.100 -0.341 0.000 0.776 72 G HN 0.756 nan 8.290 nan 0.000 0.654 73 I N 2.744 123.221 120.570 -0.154 0.000 2.257 73 I HA 0.221 4.390 4.170 -0.001 0.000 0.290 73 I C 0.999 177.048 176.117 -0.112 0.000 1.137 73 I CA -0.345 60.915 61.300 -0.067 0.000 1.255 73 I CB 0.179 38.175 38.000 -0.008 0.000 1.485 73 I HN 0.462 nan 8.210 nan 0.000 0.534 74 S N 5.112 120.747 115.700 -0.108 0.000 2.634 74 S HA 0.452 4.921 4.470 -0.001 0.000 0.261 74 S C 0.164 174.704 174.600 -0.099 0.000 1.271 74 S CA -0.581 57.551 58.200 -0.113 0.000 0.985 74 S CB 1.447 64.586 63.200 -0.101 0.000 0.968 74 S HN 0.248 nan 8.310 nan 0.000 0.568 75 I N 1.887 122.395 120.570 -0.104 0.000 2.304 75 I HA 0.445 4.615 4.170 -0.001 0.000 0.291 75 I C 0.680 176.745 176.117 -0.087 0.000 1.018 75 I CA -0.103 61.135 61.300 -0.104 0.000 1.260 75 I CB 0.160 38.086 38.000 -0.123 0.000 1.390 75 I HN 0.797 nan 8.210 nan 0.000 0.475 76 R N 6.862 127.313 120.500 -0.082 0.000 2.472 76 R HA 0.514 4.854 4.340 -0.001 0.000 0.294 76 R C -1.210 175.045 176.300 -0.076 0.000 1.243 76 R CA -0.636 55.425 56.100 -0.065 0.000 1.023 76 R CB 0.741 31.003 30.300 -0.063 0.000 1.157 76 R HN 0.465 nan 8.270 nan 0.000 0.530 77 L N 1.783 122.976 121.223 -0.049 0.000 2.380 77 L HA 0.661 5.000 4.340 -0.001 0.000 0.273 77 L C 1.003 177.793 176.870 -0.133 0.000 1.138 77 L CA -0.090 54.672 54.840 -0.130 0.000 0.832 77 L CB 1.418 43.469 42.059 -0.014 0.000 1.124 77 L HN 0.772 nan 8.230 nan 0.000 0.454 78 G N 3.550 112.170 108.800 -0.301 0.000 2.502 78 G HA2 0.506 4.466 3.960 -0.001 0.000 0.311 78 G HA3 0.506 4.466 3.960 -0.001 0.000 0.311 78 G C -1.357 173.355 174.900 -0.314 0.000 1.270 78 G CA -0.189 44.804 45.100 -0.178 0.000 0.948 78 G HN 0.384 nan 8.290 nan 0.000 0.487 79 Y N 0.726 121.047 120.300 0.035 0.000 2.446 79 Y HA 0.695 5.245 4.550 -0.001 0.000 0.338 79 Y C 0.400 176.344 175.900 0.074 0.000 1.055 79 Y CA -0.746 57.387 58.100 0.055 0.000 1.101 79 Y CB 2.767 41.255 38.460 0.045 0.000 1.221 79 Y HN 0.757 nan 8.280 nan 0.000 0.460 80 A N 2.199 125.167 122.820 0.246 0.000 2.497 80 A HA 0.518 4.837 4.320 -0.001 0.000 0.280 80 A C -1.810 175.899 177.584 0.207 0.000 1.065 80 A CA -0.879 51.291 52.037 0.222 0.000 0.781 80 A CB 0.603 19.744 19.000 0.235 0.000 1.289 80 A HN 0.641 nan 8.150 nan 0.000 0.415 81 D N 0.896 121.384 120.400 0.147 0.000 2.255 81 D HA 0.494 5.134 4.640 -0.001 0.000 0.249 81 D C -0.523 175.841 176.300 0.107 0.000 1.078 81 D CA 0.179 54.230 54.000 0.085 0.000 0.896 81 D CB 1.642 42.484 40.800 0.069 0.000 1.194 81 D HN 0.560 nan 8.370 nan 0.000 0.429 82 C N 1.925 121.256 119.300 0.051 0.000 2.381 82 C HA 0.688 5.147 4.460 -0.001 0.000 0.328 82 C C -0.169 174.867 174.990 0.077 0.000 1.190 82 C CA -0.390 58.689 59.018 0.101 0.000 1.369 82 C CB -0.094 27.754 27.740 0.179 0.000 2.029 82 C HN 0.702 nan 8.230 nan 0.000 0.448 83 E N 3.558 123.831 120.200 0.122 0.000 2.089 83 E HA 0.607 4.957 4.350 -0.001 0.000 0.284 83 E C -0.054 176.579 176.600 0.055 0.000 1.023 83 E CA 0.187 56.679 56.400 0.153 0.000 0.819 83 E CB 0.934 30.806 29.700 0.288 0.000 1.076 83 E HN 1.814 nan 8.360 nan 0.000 0.396 84 I N 1.115 121.643 120.570 -0.071 0.000 2.396 84 I HA 0.827 4.996 4.170 -0.001 0.000 0.289 84 I C 0.713 176.740 176.117 -0.150 0.000 1.056 84 I CA -0.050 61.215 61.300 -0.058 0.000 1.365 84 I CB -0.039 37.940 38.000 -0.036 0.000 1.407 84 I HN 1.091 nan 8.210 nan 0.000 0.509 85 R N 4.752 125.227 120.500 -0.041 0.000 2.919 85 R HA 1.002 5.341 4.340 -0.001 0.000 0.260 85 R C -0.183 176.056 176.300 -0.101 0.000 1.067 85 R CA -0.440 55.622 56.100 -0.063 0.000 1.003 85 R CB 1.146 31.454 30.300 0.014 0.000 1.192 85 R HN 1.111 nan 8.270 nan 0.000 0.488 86 K N -0.339 119.964 120.400 -0.161 0.000 2.509 86 K HA 0.608 4.927 4.320 -0.001 0.000 0.266 86 K C -1.418 175.073 176.600 -0.183 0.000 0.987 86 K CA -0.612 55.493 56.287 -0.303 0.000 0.868 86 K CB 2.367 34.566 32.500 -0.501 0.000 1.421 86 K HN 0.784 nan 8.250 nan 0.000 0.444 87 C N 4.057 123.245 119.300 -0.187 0.000 2.281 87 C HA 0.515 4.975 4.460 -0.001 0.000 0.325 87 C C -1.459 173.472 174.990 -0.098 0.000 1.282 87 C CA -2.047 56.909 59.018 -0.103 0.000 1.640 87 C CB 0.535 28.234 27.740 -0.069 0.000 2.288 87 C HN 0.732 nan 8.230 nan 0.000 0.507 88 P HA -0.128 nan 4.420 nan 0.000 0.217 88 P C 1.829 179.105 177.300 -0.041 0.000 1.151 88 P CA 2.957 66.027 63.100 -0.051 0.000 0.849 88 P CB 0.129 31.811 31.700 -0.031 0.000 0.787 89 Q N -0.609 119.172 119.800 -0.033 0.000 1.890 89 Q HA -0.194 4.145 4.340 -0.001 0.000 0.208 89 Q C 2.439 178.427 176.000 -0.019 0.000 0.982 89 Q CA 2.179 57.969 55.803 -0.021 0.000 0.856 89 Q CB -2.092 26.638 28.738 -0.014 0.000 0.915 89 Q HN 0.475 nan 8.270 nan 0.000 0.427 90 c N -1.971 116.617 118.600 -0.020 0.000 2.500 90 c HA 0.553 5.122 4.570 -0.001 0.000 0.273 90 c C 2.141 176.222 174.090 -0.015 0.000 1.428 90 c CA -0.057 56.267 56.329 -0.009 0.000 1.766 90 c CB -0.903 41.606 42.510 -0.001 0.000 1.817 90 c HN 1.589 nan 8.230 nan 0.000 0.543 91 G N 1.025 109.793 108.800 -0.054 0.000 2.187 91 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.261 91 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.261 91 G C 0.192 175.014 174.900 -0.129 0.000 1.000 91 G CA 0.824 45.860 45.100 -0.106 0.000 0.718 91 G HN 0.845 nan 8.290 nan 0.000 0.519 92 T N -0.309 114.203 114.554 -0.069 0.000 2.918 92 T HA 0.507 4.856 4.350 -0.001 0.000 0.302 92 T C 0.123 174.775 174.700 -0.079 0.000 1.045 92 T CA -0.201 61.910 62.100 0.019 0.000 1.114 92 T CB 0.248 69.138 68.868 0.038 0.000 0.965 92 T HN 0.211 nan 8.240 nan 0.000 0.540 93 Y N 2.287 122.596 120.300 0.016 0.000 2.323 93 Y HA 0.582 5.131 4.550 -0.001 0.000 0.331 93 Y C 0.991 176.904 175.900 0.021 0.000 1.092 93 Y CA -0.418 57.690 58.100 0.013 0.000 1.150 93 Y CB 1.979 40.449 38.460 0.015 0.000 1.200 93 Y HN 0.737 nan 8.280 nan 0.000 0.472 94 T N -0.763 113.867 114.554 0.127 0.000 2.718 94 T HA 0.280 4.630 4.350 -0.001 0.000 0.306 94 T C 0.395 175.144 174.700 0.083 0.000 1.485 94 T CA -0.054 62.104 62.100 0.098 0.000 0.997 94 T CB 0.898 69.804 68.868 0.063 0.000 1.504 94 T HN 0.634 nan 8.240 nan 0.000 0.497 95 T N -0.565 114.040 114.554 0.085 0.000 3.040 95 T HA 0.387 4.736 4.350 -0.001 0.000 0.250 95 T C 0.428 175.175 174.700 0.078 0.000 1.058 95 T CA -0.072 62.081 62.100 0.088 0.000 0.988 95 T CB -0.129 68.799 68.868 0.100 0.000 0.993 95 T HN 0.485 nan 8.240 nan 0.000 0.519 96 K N 2.192 122.630 120.400 0.064 0.000 2.249 96 K HA 0.300 4.620 4.320 -0.001 0.000 0.280 96 K C -1.981 174.648 176.600 0.048 0.000 1.033 96 K CA -2.121 54.199 56.287 0.054 0.000 0.946 96 K CB 0.974 33.501 32.500 0.044 0.000 1.005 96 K HN -0.161 nan 8.250 nan 0.000 0.469 97 P HA -0.196 nan 4.420 nan 0.000 0.217 97 P C -0.073 177.245 177.300 0.030 0.000 1.148 97 P CA 1.456 64.582 63.100 0.042 0.000 0.828 97 P CB 0.300 32.022 31.700 0.037 0.000 0.783 98 R N -1.283 119.232 120.500 0.025 0.000 2.686 98 R HA 0.495 4.835 4.340 -0.001 0.000 0.286 98 R C -0.760 175.550 176.300 0.016 0.000 0.969 98 R CA -0.679 55.432 56.100 0.018 0.000 0.898 98 R CB -0.126 30.183 30.300 0.016 0.000 1.183 98 R HN 0.021 nan 8.270 nan 0.000 0.456 99 C N 4.352 123.658 119.300 0.010 0.000 2.638 99 C HA 0.211 4.670 4.460 -0.001 0.000 0.410 99 C C -0.933 174.066 174.990 0.014 0.000 1.404 99 C CA -0.858 58.166 59.018 0.009 0.000 1.651 99 C CB 0.374 28.115 27.740 0.001 0.000 2.495 99 C HN 0.817 nan 8.230 nan 0.000 0.606 100 P HA -0.108 nan 4.420 nan 0.000 0.217 100 P C 0.824 178.136 177.300 0.021 0.000 1.151 100 P CA 1.728 64.843 63.100 0.024 0.000 0.849 100 P CB 0.058 31.777 31.700 0.032 0.000 0.787 101 N N -2.328 116.383 118.700 0.018 0.000 2.170 101 N HA 0.115 4.854 4.740 -0.001 0.000 0.222 101 N C -0.592 174.924 175.510 0.011 0.000 1.218 101 N CA 0.180 53.240 53.050 0.016 0.000 0.889 101 N CB 0.824 39.323 38.487 0.020 0.000 1.083 101 N HN 0.208 nan 8.380 nan 0.000 0.520 102 c N -0.655 117.951 118.600 0.009 0.000 2.924 102 c HA 0.391 4.960 4.570 -0.001 0.000 0.400 102 c C 0.167 174.260 174.090 0.006 0.000 1.032 102 c CA -1.257 55.076 56.329 0.006 0.000 1.236 102 c CB -0.820 41.691 42.510 0.003 0.000 1.660 102 c HN 0.029 nan 8.230 nan 0.000 0.510 103 L N 2.702 123.929 121.223 0.006 0.000 2.858 103 L HA 0.443 4.783 4.340 -0.001 0.000 0.243 103 L C 1.290 178.164 176.870 0.006 0.000 1.416 103 L CA 0.831 55.676 54.840 0.007 0.000 1.182 103 L CB -1.059 41.005 42.059 0.009 0.000 1.564 103 L HN 0.878 nan 8.230 nan 0.000 0.436 104 A N -0.224 122.598 122.820 0.003 0.000 2.310 104 A HA 0.640 4.959 4.320 -0.001 0.000 0.299 104 A C 0.674 178.259 177.584 0.002 0.000 1.147 104 A CA -0.212 51.826 52.037 0.001 0.000 0.818 104 A CB 0.222 19.220 19.000 -0.004 0.000 1.096 104 A HN 0.477 nan 8.150 nan 0.000 0.495 105 E N 1.283 121.485 120.200 0.004 0.000 2.498 105 E HA 0.399 4.749 4.350 -0.001 0.000 0.252 105 E C 0.682 177.284 176.600 0.005 0.000 1.025 105 E CA 0.255 56.660 56.400 0.008 0.000 0.938 105 E CB -0.856 28.850 29.700 0.010 0.000 0.947 105 E HN 1.202 nan 8.360 nan 0.000 0.478 106 T N -0.160 114.399 114.554 0.009 0.000 2.788 106 T HA 0.426 4.776 4.350 -0.001 0.000 0.287 106 T C 0.305 175.015 174.700 0.017 0.000 1.007 106 T CA -0.080 62.020 62.100 -0.001 0.000 1.005 106 T CB 0.947 69.815 68.868 -0.000 0.000 1.012 106 T HN 0.759 nan 8.240 nan 0.000 0.530 107 E N 0.506 120.707 120.200 0.002 0.000 2.207 107 E HA 0.493 4.842 4.350 -0.001 0.000 0.270 107 E C -1.252 175.385 176.600 0.062 0.000 0.927 107 E CA -1.111 55.311 56.400 0.036 0.000 0.799 107 E CB 1.106 30.809 29.700 0.005 0.000 1.172 107 E HN 0.575 nan 8.360 nan 0.000 0.404 108 F N 3.875 123.821 119.950 -0.007 0.000 2.443 108 F HA 0.266 4.792 4.527 -0.001 0.000 0.353 108 F C -0.218 175.587 175.800 0.008 0.000 1.101 108 F CA -0.075 57.928 58.000 0.004 0.000 1.226 108 F CB 0.613 39.617 39.000 0.007 0.000 1.140 108 F HN 0.579 nan 8.300 nan 0.000 0.557 109 L N 3.630 124.334 121.223 -0.865 0.000 2.614 109 L HA 0.414 4.754 4.340 -0.001 0.000 0.185 109 L C 0.148 176.582 176.870 -0.725 0.000 1.098 109 L CA -0.299 54.212 54.840 -0.548 0.000 0.852 109 L CB 0.216 42.102 42.059 -0.288 0.000 1.213 109 L HN 0.542 nan 8.230 nan 0.000 0.491 110 R N -0.089 119.804 120.500 -1.013 0.000 2.664 110 R HA 0.383 4.723 4.340 -0.001 0.000 0.266 110 R C -1.490 174.630 176.300 -0.300 0.000 1.046 110 R CA -0.668 55.143 56.100 -0.482 0.000 0.885 110 R CB 2.209 32.413 30.300 -0.160 0.000 1.254 110 R HN -0.060 nan 8.270 nan 0.000 0.465 111 R N 2.877 123.459 120.500 0.136 0.000 2.393 111 R HA 0.549 4.888 4.340 -0.001 0.000 0.310 111 R C -0.799 175.526 176.300 0.043 0.000 0.968 111 R CA -0.562 55.642 56.100 0.173 0.000 0.867 111 R CB 1.504 31.990 30.300 0.311 0.000 1.124 111 R HN 0.438 nan 8.270 nan 0.000 0.450 112 V N -0.172 119.713 119.914 -0.048 0.000 3.126 112 V HA 0.728 4.848 4.120 -0.001 0.000 0.314 112 V C -0.813 175.144 176.094 -0.230 0.000 1.138 112 V CA -0.835 61.369 62.300 -0.160 0.000 1.034 112 V CB 1.943 33.594 31.823 -0.286 0.000 1.075 112 V HN 0.695 nan 8.190 nan 0.000 0.442 113 S N 0.831 116.370 115.700 -0.268 0.000 2.594 113 S HA 0.770 5.239 4.470 -0.001 0.000 0.296 113 S C -1.212 173.234 174.600 -0.257 0.000 1.124 113 S CA -0.460 57.634 58.200 -0.177 0.000 1.011 113 S CB 0.701 63.928 63.200 0.047 0.000 1.016 113 S HN 0.578 nan 8.310 nan 0.000 0.485 114 F N 3.085 123.081 119.950 0.076 0.000 2.399 114 F HA 0.575 5.102 4.527 -0.001 0.000 0.334 114 F C 0.170 175.948 175.800 -0.036 0.000 1.097 114 F CA -0.732 57.282 58.000 0.024 0.000 1.076 114 F CB 1.610 40.621 39.000 0.019 0.000 1.162 114 F HN 0.204 nan 8.300 nan 0.000 0.495 115 V N 1.753 121.724 119.914 0.095 0.000 2.448 115 V HA 0.692 4.812 4.120 -0.001 0.000 0.295 115 V C -0.317 175.709 176.094 -0.113 0.000 1.025 115 V CA -0.501 61.716 62.300 -0.139 0.000 0.859 115 V CB 1.004 32.715 31.823 -0.188 0.000 0.988 115 V HN 0.912 nan 8.190 nan 0.000 0.431 116 D N 2.254 122.553 120.400 -0.169 0.000 2.559 116 D HA 0.834 5.474 4.640 -0.001 0.000 0.250 116 D C -0.560 175.642 176.300 -0.164 0.000 1.135 116 D CA -0.395 53.523 54.000 -0.138 0.000 0.955 116 D CB 2.232 42.972 40.800 -0.100 0.000 1.442 116 D HN 0.569 nan 8.370 nan 0.000 0.471 117 S N -0.515 115.104 115.700 -0.136 0.000 2.599 117 S HA 0.653 5.122 4.470 -0.001 0.000 0.294 117 S C -1.724 172.815 174.600 -0.101 0.000 1.094 117 S CA -0.732 57.394 58.200 -0.125 0.000 0.931 117 S CB 1.908 65.034 63.200 -0.123 0.000 1.093 117 S HN 0.537 nan 8.310 nan 0.000 0.488 118 P HA 0.010 nan 4.420 nan 0.000 0.216 118 P C 0.482 177.747 177.300 -0.059 0.000 1.157 118 P CA 1.093 64.142 63.100 -0.085 0.000 0.880 118 P CB 0.043 31.700 31.700 -0.071 0.000 0.791 119 G N -4.017 104.759 108.800 -0.040 0.000 2.766 119 G HA2 0.268 4.227 3.960 -0.001 0.000 0.288 119 G HA3 0.268 4.227 3.960 -0.001 0.000 0.288 119 G C -0.195 174.725 174.900 0.032 0.000 1.408 119 G CA -0.187 44.911 45.100 -0.003 0.000 0.852 119 G HN -0.022 nan 8.290 nan 0.000 0.487 120 H N -0.321 118.734 119.070 -0.025 0.000 2.290 120 H HA -0.078 4.478 4.556 -0.001 0.000 0.298 120 H C 2.268 177.622 175.328 0.044 0.000 1.087 120 H CA 2.617 58.681 56.048 0.028 0.000 1.291 120 H CB 0.338 30.074 29.762 -0.044 0.000 1.369 120 H HN 0.424 nan 8.280 nan 0.000 0.492 121 E N -0.490 119.666 120.200 -0.073 0.000 2.051 121 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 121 E C 2.319 178.854 176.600 -0.108 0.000 0.991 121 E CA 1.719 58.055 56.400 -0.107 0.000 0.799 121 E CB -0.502 29.202 29.700 0.007 0.000 0.748 121 E HN 0.554 nan 8.360 nan 0.000 0.449 122 T N 2.126 116.635 114.554 -0.074 0.000 2.788 122 T HA -0.140 4.210 4.350 -0.001 0.000 0.268 122 T C 1.909 176.541 174.700 -0.113 0.000 1.044 122 T CA 0.956 63.008 62.100 -0.081 0.000 1.139 122 T CB -0.256 68.573 68.868 -0.066 0.000 0.867 122 T HN 0.036 nan 8.240 nan 0.000 0.454 123 L N 0.688 121.832 121.223 -0.132 0.000 2.093 123 L HA 0.054 4.393 4.340 -0.001 0.000 0.208 123 L C 2.146 178.895 176.870 -0.201 0.000 1.085 123 L CA 1.670 56.406 54.840 -0.173 0.000 0.755 123 L CB -0.718 41.227 42.059 -0.191 0.000 0.904 123 L HN 0.128 nan 8.230 nan 0.000 0.435 124 M N -0.451 119.020 119.600 -0.216 0.000 2.086 124 M HA -0.117 4.362 4.480 -0.001 0.000 0.261 124 M C 2.419 178.646 176.300 -0.123 0.000 1.067 124 M CA 1.803 56.994 55.300 -0.182 0.000 1.116 124 M CB -1.500 30.972 32.600 -0.213 0.000 1.348 124 M HN 0.455 nan 8.290 nan 0.000 0.407 125 A N -0.273 122.484 122.820 -0.105 0.000 1.933 125 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 125 A C 2.252 179.784 177.584 -0.086 0.000 1.175 125 A CA 2.200 54.194 52.037 -0.073 0.000 0.628 125 A CB -1.121 17.841 19.000 -0.064 0.000 0.814 125 A HN 0.504 nan 8.150 nan 0.000 0.444 126 T N -0.028 114.462 114.554 -0.108 0.000 2.833 126 T HA -0.102 4.247 4.350 -0.001 0.000 0.269 126 T C 1.883 176.520 174.700 -0.104 0.000 1.054 126 T CA 1.690 63.722 62.100 -0.113 0.000 1.135 126 T CB -0.266 68.526 68.868 -0.127 0.000 0.869 126 T HN 0.464 nan 8.240 nan 0.000 0.466 127 M N 0.295 119.830 119.600 -0.109 0.000 2.160 127 M HA 0.157 4.637 4.480 -0.001 0.000 0.264 127 M C 2.060 178.314 176.300 -0.076 0.000 1.073 127 M CA 1.264 56.506 55.300 -0.096 0.000 1.142 127 M CB -0.388 32.139 32.600 -0.121 0.000 1.358 127 M HN 0.150 nan 8.290 nan 0.000 0.422 128 L N -0.005 121.172 121.223 -0.076 0.000 2.362 128 L HA -0.114 4.226 4.340 -0.001 0.000 0.219 128 L C 2.510 179.377 176.870 -0.005 0.000 1.134 128 L CA 1.043 55.855 54.840 -0.047 0.000 0.807 128 L CB -0.716 41.332 42.059 -0.018 0.000 0.927 128 L HN 0.402 nan 8.230 nan 0.000 0.447 129 S N -1.113 114.568 115.700 -0.032 0.000 2.528 129 S HA 0.142 4.612 4.470 -0.001 0.000 0.219 129 S C 1.614 176.190 174.600 -0.039 0.000 0.985 129 S CA 0.459 58.635 58.200 -0.041 0.000 0.914 129 S CB 0.561 63.709 63.200 -0.086 0.000 0.776 129 S HN 0.500 nan 8.310 nan 0.000 0.526 130 G N 0.696 109.480 108.800 -0.026 0.000 2.175 130 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.244 130 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.244 130 G C 1.043 175.951 174.900 0.014 0.000 0.982 130 G CA 0.232 45.346 45.100 0.024 0.000 0.641 130 G HN 1.170 nan 8.290 nan 0.000 0.527 131 A N 0.254 123.009 122.820 -0.108 0.000 1.933 131 A HA 0.369 4.689 4.320 -0.001 0.000 0.218 131 A C 1.996 179.569 177.584 -0.017 0.000 1.175 131 A CA 2.294 54.228 52.037 -0.172 0.000 0.628 131 A CB -0.537 18.343 19.000 -0.201 0.000 0.814 131 A HN 2.093 nan 8.150 nan 0.000 0.444 132 S N -0.978 114.709 115.700 -0.023 0.000 2.565 132 S HA 0.531 5.000 4.470 -0.001 0.000 0.276 132 S C -0.251 174.383 174.600 0.056 0.000 1.326 132 S CA -0.479 57.719 58.200 -0.004 0.000 1.045 132 S CB 0.818 63.985 63.200 -0.055 0.000 0.918 132 S HN 0.275 nan 8.310 nan 0.000 0.505 133 L N 2.986 124.264 121.223 0.092 0.000 2.892 133 L HA 0.342 4.681 4.340 -0.001 0.000 0.251 133 L C 0.041 176.954 176.870 0.072 0.000 1.339 133 L CA -0.209 54.694 54.840 0.104 0.000 0.900 133 L CB 0.032 42.179 42.059 0.147 0.000 1.246 133 L HN 0.665 nan 8.230 nan 0.000 0.524 134 M N 0.630 120.256 119.600 0.043 0.000 2.251 134 M HA -0.035 4.444 4.480 -0.001 0.000 0.343 134 M C 0.529 176.849 176.300 0.033 0.000 1.245 134 M CA 0.841 56.160 55.300 0.032 0.000 1.061 134 M CB 0.651 33.257 32.600 0.010 0.000 1.723 134 M HN 0.270 nan 8.290 nan 0.000 0.449 135 D N 1.197 121.618 120.400 0.036 0.000 2.454 135 D HA 0.269 4.908 4.640 -0.001 0.000 0.219 135 D C 0.658 176.979 176.300 0.035 0.000 1.081 135 D CA 0.389 54.409 54.000 0.033 0.000 0.867 135 D CB 1.088 41.908 40.800 0.034 0.000 1.054 135 D HN 0.780 nan 8.370 nan 0.000 0.500 136 G N -0.019 108.805 108.800 0.041 0.000 2.548 136 G HA2 0.631 4.590 3.960 -0.001 0.000 0.301 136 G HA3 0.631 4.590 3.960 -0.001 0.000 0.301 136 G C -1.851 173.085 174.900 0.061 0.000 1.349 136 G CA -0.040 45.091 45.100 0.052 0.000 0.792 136 G HN 0.219 nan 8.290 nan 0.000 0.481 137 A N -1.033 121.830 122.820 0.072 0.000 2.597 137 A HA 0.737 5.056 4.320 -0.001 0.000 0.292 137 A C -1.722 175.909 177.584 0.079 0.000 1.057 137 A CA -0.546 51.538 52.037 0.077 0.000 0.674 137 A CB 0.939 19.961 19.000 0.037 0.000 1.278 137 A HN 0.958 nan 8.150 nan 0.000 0.416 138 I N 1.346 121.963 120.570 0.078 0.000 2.410 138 I HA 0.370 4.539 4.170 -0.001 0.000 0.286 138 I C -0.981 175.158 176.117 0.036 0.000 1.009 138 I CA -0.650 60.679 61.300 0.049 0.000 1.111 138 I CB 1.696 39.714 38.000 0.031 0.000 1.262 138 I HN 0.535 nan 8.210 nan 0.000 0.443 139 L N 8.956 130.206 121.223 0.045 0.000 2.264 139 L HA 0.453 4.793 4.340 -0.001 0.000 0.287 139 L C -0.535 176.380 176.870 0.075 0.000 1.039 139 L CA -0.267 54.620 54.840 0.078 0.000 0.829 139 L CB 1.185 43.305 42.059 0.103 0.000 1.211 139 L HN 0.288 nan 8.230 nan 0.000 0.427 140 V N 7.076 127.038 119.914 0.080 0.000 2.432 140 V HA 0.384 4.503 4.120 -0.001 0.000 0.271 140 V C 0.330 176.509 176.094 0.142 0.000 1.046 140 V CA -0.170 62.180 62.300 0.084 0.000 0.945 140 V CB 0.885 32.750 31.823 0.069 0.000 0.992 140 V HN 0.590 nan 8.190 nan 0.000 0.471 141 I N 4.263 124.908 120.570 0.125 0.000 2.439 141 I HA 0.594 4.764 4.170 -0.001 0.000 0.285 141 I C 0.470 176.599 176.117 0.020 0.000 1.021 141 I CA -0.588 60.809 61.300 0.162 0.000 1.091 141 I CB 1.798 39.850 38.000 0.086 0.000 1.242 141 I HN 0.653 nan 8.210 nan 0.000 0.439 142 A N 4.167 126.870 122.820 -0.195 0.000 2.425 142 A HA 0.598 4.917 4.320 -0.001 0.000 0.249 142 A C 1.065 178.478 177.584 -0.284 0.000 1.084 142 A CA 0.207 52.012 52.037 -0.387 0.000 0.781 142 A CB 0.805 19.315 19.000 -0.816 0.000 1.019 142 A HN 0.932 nan 8.150 nan 0.000 0.490 143 A N 1.786 124.504 122.820 -0.171 0.000 2.081 143 A HA -0.011 4.308 4.320 -0.001 0.000 0.214 143 A C 1.456 178.968 177.584 -0.121 0.000 1.158 143 A CA 0.933 52.905 52.037 -0.108 0.000 0.724 143 A CB -0.396 18.574 19.000 -0.050 0.000 0.826 143 A HN 0.937 nan 8.150 nan 0.000 0.463 144 N N 0.567 119.172 118.700 -0.158 0.000 2.434 144 N HA 0.002 4.741 4.740 -0.001 0.000 0.196 144 N C -0.352 175.067 175.510 -0.152 0.000 1.183 144 N CA 0.298 53.268 53.050 -0.132 0.000 0.849 144 N CB -0.061 38.356 38.487 -0.117 0.000 0.992 144 N HN 0.573 nan 8.380 nan 0.000 0.460 145 E N -0.138 119.948 120.200 -0.190 0.000 2.390 145 E HA 0.389 4.738 4.350 -0.001 0.000 0.277 145 E C -2.817 173.707 176.600 -0.126 0.000 0.939 145 E CA -2.098 54.204 56.400 -0.162 0.000 0.769 145 E CB 1.934 31.510 29.700 -0.206 0.000 1.251 145 E HN -0.035 nan 8.360 nan 0.000 0.450 146 P HA -0.131 nan 4.420 nan 0.000 0.271 146 P C -0.739 176.504 177.300 -0.095 0.000 1.212 146 P CA 0.050 63.103 63.100 -0.078 0.000 0.788 146 P CB 0.414 32.075 31.700 -0.065 0.000 0.865 147 C N 2.854 122.092 119.300 -0.104 0.000 2.607 147 C HA 0.741 5.201 4.460 -0.001 0.000 0.350 147 C C -2.976 171.902 174.990 -0.187 0.000 1.101 147 C CA -0.776 58.145 59.018 -0.161 0.000 1.282 147 C CB 0.467 28.131 27.740 -0.126 0.000 1.825 147 C HN 0.566 nan 8.230 nan 0.000 0.460 148 P HA 0.077 nan 4.420 nan 0.000 0.428 148 P C -1.983 175.143 177.300 -0.290 0.000 1.667 148 P CA -0.022 62.775 63.100 -0.506 0.000 1.327 148 P CB 0.233 31.690 31.700 -0.405 0.000 3.197 149 Q N 3.668 123.309 119.800 -0.266 0.000 2.235 149 Q HA 0.436 4.776 4.340 -0.001 0.000 0.256 149 Q C -1.644 174.250 176.000 -0.178 0.000 0.951 149 Q CA -2.112 53.597 55.803 -0.157 0.000 0.890 149 Q CB 0.449 29.123 28.738 -0.107 0.000 1.279 149 Q HN 0.138 nan 8.270 nan 0.000 0.444 150 P HA -0.219 nan 4.420 nan 0.000 0.214 150 P C 0.968 178.153 177.300 -0.192 0.000 1.169 150 P CA 1.720 64.739 63.100 -0.134 0.000 0.908 150 P CB 0.350 31.986 31.700 -0.106 0.000 0.791 151 Q N -1.282 118.318 119.800 -0.334 0.000 2.112 151 Q HA -0.167 4.172 4.340 -0.001 0.000 0.206 151 Q C 2.097 177.821 176.000 -0.460 0.000 0.987 151 Q CA 2.360 57.804 55.803 -0.597 0.000 0.858 151 Q CB -0.900 27.319 28.738 -0.865 0.000 0.905 151 Q HN 0.306 nan 8.270 nan 0.000 0.420 152 T N 0.841 115.195 114.554 -0.333 0.000 2.684 152 T HA -0.199 4.150 4.350 -0.001 0.000 0.267 152 T C 1.668 176.338 174.700 -0.051 0.000 1.036 152 T CA 1.485 63.455 62.100 -0.216 0.000 1.148 152 T CB -0.180 68.538 68.868 -0.250 0.000 0.863 152 T HN 0.269 nan 8.240 nan 0.000 0.436 153 K N 1.001 121.349 120.400 -0.087 0.000 2.057 153 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 153 K C 2.294 179.005 176.600 0.184 0.000 1.049 153 K CA 1.515 57.894 56.287 0.153 0.000 0.931 153 K CB -0.106 32.444 32.500 0.084 0.000 0.714 153 K HN 0.372 nan 8.250 nan 0.000 0.440 154 E N -0.550 119.710 120.200 0.101 0.000 2.118 154 E HA -0.201 4.149 4.350 -0.001 0.000 0.195 154 E C 1.860 178.594 176.600 0.223 0.000 0.992 154 E CA 1.383 57.873 56.400 0.151 0.000 0.804 154 E CB -0.052 29.767 29.700 0.197 0.000 0.741 154 E HN 0.533 nan 8.360 nan 0.000 0.458 155 H N -0.666 118.480 119.070 0.127 0.000 2.423 155 H HA -0.096 4.459 4.556 -0.001 0.000 0.297 155 H C 2.125 177.489 175.328 0.060 0.000 1.075 155 H CA 0.495 56.588 56.048 0.075 0.000 1.342 155 H CB 0.220 30.030 29.762 0.080 0.000 1.395 155 H HN 0.091 nan 8.280 nan 0.000 0.530 156 L N 0.669 122.038 121.223 0.244 0.000 2.093 156 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 156 L C 2.054 178.956 176.870 0.053 0.000 1.085 156 L CA 1.358 56.280 54.840 0.136 0.000 0.755 156 L CB -0.345 41.809 42.059 0.158 0.000 0.904 156 L HN 0.230 nan 8.230 nan 0.000 0.435 157 M N -1.113 118.530 119.600 0.071 0.000 2.175 157 M HA -0.138 4.342 4.480 -0.001 0.000 0.264 157 M C 2.229 178.498 176.300 -0.052 0.000 1.063 157 M CA 1.658 56.966 55.300 0.013 0.000 1.119 157 M CB -0.523 32.099 32.600 0.038 0.000 1.377 157 M HN 0.399 nan 8.290 nan 0.000 0.415 158 A N 0.398 123.196 122.820 -0.037 0.000 1.929 158 A HA -0.041 4.279 4.320 -0.001 0.000 0.216 158 A C 2.099 179.628 177.584 -0.092 0.000 1.176 158 A CA 1.070 53.044 52.037 -0.104 0.000 0.628 158 A CB -0.765 18.185 19.000 -0.083 0.000 0.816 158 A HN 0.429 nan 8.150 nan 0.000 0.444 159 L N -0.933 120.263 121.223 -0.046 0.000 2.046 159 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 159 L C 2.624 179.464 176.870 -0.050 0.000 1.077 159 L CA 1.891 56.707 54.840 -0.040 0.000 0.747 159 L CB -0.465 41.585 42.059 -0.016 0.000 0.896 159 L HN 0.540 nan 8.230 nan 0.000 0.432 160 E N 0.705 120.872 120.200 -0.055 0.000 2.047 160 E HA -0.196 4.154 4.350 -0.001 0.000 0.191 160 E C 2.298 178.858 176.600 -0.067 0.000 0.987 160 E CA 0.996 57.363 56.400 -0.055 0.000 0.799 160 E CB 0.002 29.671 29.700 -0.052 0.000 0.752 160 E HN 0.389 nan 8.360 nan 0.000 0.449 161 I N 0.766 121.268 120.570 -0.114 0.000 2.264 161 I HA -0.278 3.892 4.170 -0.001 0.000 0.248 161 I C 2.015 178.065 176.117 -0.111 0.000 1.111 161 I CA 0.937 62.140 61.300 -0.162 0.000 1.382 161 I CB -0.100 37.662 38.000 -0.397 0.000 1.060 161 I HN 0.220 nan 8.210 nan 0.000 0.418 162 L N 0.347 121.511 121.223 -0.097 0.000 2.554 162 L HA 0.098 4.437 4.340 -0.001 0.000 0.226 162 L C 1.563 178.414 176.870 -0.030 0.000 1.137 162 L CA 0.530 55.335 54.840 -0.058 0.000 0.863 162 L CB -0.487 41.539 42.059 -0.056 0.000 0.985 162 L HN 0.506 nan 8.230 nan 0.000 0.451 163 G N 1.130 109.912 108.800 -0.030 0.000 2.179 163 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.257 163 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.257 163 G C 0.244 175.138 174.900 -0.011 0.000 1.010 163 G CA -0.071 45.020 45.100 -0.016 0.000 0.736 163 G HN 0.348 nan 8.290 nan 0.000 0.513 164 I N 1.795 122.356 120.570 -0.014 0.000 2.329 164 I HA 0.183 4.352 4.170 -0.001 0.000 0.295 164 I C 1.072 177.188 176.117 -0.003 0.000 1.109 164 I CA 0.064 61.361 61.300 -0.004 0.000 1.297 164 I CB 0.693 38.690 38.000 -0.006 0.000 1.433 164 I HN 0.271 nan 8.210 nan 0.000 0.509 165 D N 4.772 125.175 120.400 0.005 0.000 2.379 165 D HA -0.042 4.598 4.640 -0.001 0.000 0.208 165 D C 0.451 176.766 176.300 0.025 0.000 1.065 165 D CA 0.026 54.030 54.000 0.007 0.000 0.848 165 D CB 0.148 40.952 40.800 0.007 0.000 0.949 165 D HN 0.279 nan 8.370 nan 0.000 0.509 166 K N 1.156 121.579 120.400 0.038 0.000 2.155 166 K HA 0.320 4.639 4.320 -0.001 0.000 0.240 166 K C -0.226 176.411 176.600 0.062 0.000 1.193 166 K CA -0.041 56.287 56.287 0.068 0.000 1.104 166 K CB 0.353 32.895 32.500 0.069 0.000 1.558 166 K HN 0.206 nan 8.250 nan 0.000 0.313 167 I N 2.660 123.252 120.570 0.037 0.000 2.493 167 I HA 0.413 4.583 4.170 -0.001 0.000 0.298 167 I C -0.041 176.055 176.117 -0.034 0.000 0.998 167 I CA -1.028 60.278 61.300 0.009 0.000 1.137 167 I CB 1.639 39.630 38.000 -0.015 0.000 1.310 167 I HN 0.215 nan 8.210 nan 0.000 0.445 168 I N 6.130 126.685 120.570 -0.025 0.000 2.436 168 I HA 0.436 4.606 4.170 -0.001 0.000 0.289 168 I C -0.537 175.550 176.117 -0.052 0.000 1.010 168 I CA -0.502 60.750 61.300 -0.081 0.000 1.098 168 I CB 2.076 40.063 38.000 -0.021 0.000 1.266 168 I HN 0.354 nan 8.210 nan 0.000 0.434 169 I N 6.450 126.973 120.570 -0.080 0.000 2.359 169 I HA 0.390 4.560 4.170 -0.001 0.000 0.294 169 I C -0.551 175.549 176.117 -0.029 0.000 0.987 169 I CA -0.823 60.455 61.300 -0.037 0.000 1.225 169 I CB 1.972 39.944 38.000 -0.047 0.000 1.366 169 I HN 0.177 nan 8.210 nan 0.000 0.466 170 V N 6.200 126.114 119.914 -0.001 0.000 2.409 170 V HA 0.214 4.333 4.120 -0.001 0.000 0.291 170 V C -0.040 176.064 176.094 0.016 0.000 1.020 170 V CA -0.570 61.733 62.300 0.005 0.000 0.848 170 V CB 1.609 33.434 31.823 0.004 0.000 0.990 170 V HN 0.722 nan 8.190 nan 0.000 0.430 171 Q N 5.227 125.038 119.800 0.019 0.000 2.490 171 Q HA 0.275 4.615 4.340 -0.001 0.000 0.226 171 Q C 0.126 176.133 176.000 0.012 0.000 1.132 171 Q CA -0.046 55.769 55.803 0.020 0.000 0.928 171 Q CB 0.328 29.097 28.738 0.051 0.000 1.299 171 Q HN 0.853 nan 8.270 nan 0.000 0.528 172 N N 2.319 121.019 118.700 -0.000 0.000 2.381 172 N HA 0.041 4.780 4.740 -0.001 0.000 0.254 172 N C -0.522 174.971 175.510 -0.027 0.000 1.264 172 N CA -0.146 52.900 53.050 -0.007 0.000 0.942 172 N CB 0.445 38.933 38.487 0.002 0.000 1.190 172 N HN 0.552 nan 8.380 nan 0.000 0.495 173 K N -0.953 119.434 120.400 -0.022 0.000 3.069 173 K HA -0.246 4.073 4.320 -0.001 0.000 0.267 173 K C 1.126 177.710 176.600 -0.027 0.000 1.082 173 K CA 0.522 56.791 56.287 -0.030 0.000 0.782 173 K CB -2.519 29.948 32.500 -0.055 0.000 1.230 173 K HN 0.540 nan 8.250 nan 0.000 0.488 174 I N -0.251 120.311 120.570 -0.013 0.000 2.454 174 I HA -0.263 3.907 4.170 -0.001 0.000 0.254 174 I C 2.375 178.486 176.117 -0.010 0.000 1.156 174 I CA 2.792 64.088 61.300 -0.007 0.000 1.433 174 I CB -1.700 36.303 38.000 0.005 0.000 1.082 174 I HN 0.556 nan 8.210 nan 0.000 0.432 175 D N 0.655 121.049 120.400 -0.010 0.000 2.116 175 D HA 0.215 4.854 4.640 -0.001 0.000 0.193 175 D C 1.573 177.865 176.300 -0.013 0.000 0.998 175 D CA 2.661 56.656 54.000 -0.009 0.000 0.836 175 D CB -0.987 39.809 40.800 -0.006 0.000 0.951 175 D HN 1.380 nan 8.370 nan 0.000 0.449 176 L N -0.054 121.158 121.223 -0.019 0.000 2.416 176 L HA 0.673 5.013 4.340 -0.001 0.000 0.212 176 L C 2.091 178.947 176.870 -0.024 0.000 1.200 176 L CA 0.296 55.123 54.840 -0.023 0.000 0.841 176 L CB -0.968 41.072 42.059 -0.032 0.000 1.299 176 L HN 1.938 nan 8.230 nan 0.000 0.538 177 V N -4.352 115.546 119.914 -0.027 0.000 3.850 177 V HA 0.162 4.282 4.120 -0.001 0.000 0.547 177 V C -0.198 175.885 176.094 -0.018 0.000 0.689 177 V CA 0.940 63.225 62.300 -0.025 0.000 2.114 177 V CB -1.913 29.893 31.823 -0.029 0.000 2.501 177 V HN 2.888 nan 8.190 nan 0.000 0.522 178 D N 0.671 121.062 120.400 -0.016 0.000 2.595 178 D HA 0.768 5.408 4.640 -0.001 0.000 0.268 178 D C 0.637 176.929 176.300 -0.013 0.000 1.181 178 D CA 0.152 54.143 54.000 -0.014 0.000 1.085 178 D CB 0.511 41.303 40.800 -0.013 0.000 1.186 178 D HN 1.134 nan 8.370 nan 0.000 0.621 179 E N -1.081 119.110 120.200 -0.014 0.000 2.268 179 E HA 0.058 4.408 4.350 -0.001 0.000 0.195 179 E C 2.343 178.934 176.600 -0.015 0.000 0.995 179 E CA 1.951 58.341 56.400 -0.017 0.000 0.836 179 E CB -0.035 29.653 29.700 -0.020 0.000 0.763 179 E HN 0.501 nan 8.360 nan 0.000 0.491 180 K N 0.045 120.439 120.400 -0.011 0.000 2.168 180 K HA 0.049 4.369 4.320 -0.001 0.000 0.201 180 K C 2.009 178.608 176.600 -0.002 0.000 1.049 180 K CA 0.941 57.224 56.287 -0.007 0.000 0.974 180 K CB -0.565 31.931 32.500 -0.007 0.000 0.792 180 K HN 0.080 nan 8.250 nan 0.000 0.463 181 Q N 0.282 120.078 119.800 -0.006 0.000 2.045 181 Q HA 0.033 4.372 4.340 -0.001 0.000 0.206 181 Q C 1.472 177.474 176.000 0.003 0.000 0.991 181 Q CA 1.351 57.150 55.803 -0.007 0.000 0.851 181 Q CB -0.465 28.263 28.738 -0.016 0.000 0.911 181 Q HN 0.675 nan 8.270 nan 0.000 0.418 182 A N -0.166 122.656 122.820 0.004 0.000 2.346 182 A HA 0.407 4.726 4.320 -0.001 0.000 0.252 182 A C 1.001 178.603 177.584 0.029 0.000 1.089 182 A CA 0.720 52.770 52.037 0.023 0.000 0.797 182 A CB -0.260 18.746 19.000 0.009 0.000 1.047 182 A HN 0.526 nan 8.150 nan 0.000 0.494 183 E N -2.424 117.816 120.200 0.066 0.000 4.562 183 E HA -0.297 4.052 4.350 -0.001 0.000 0.293 183 E C 1.284 177.937 176.600 0.088 0.000 0.724 183 E CA 2.842 59.271 56.400 0.049 0.000 1.636 183 E CB -2.459 27.232 29.700 -0.015 0.000 1.797 183 E HN 2.103 nan 8.360 nan 0.000 0.420 184 E N -0.355 119.885 120.200 0.066 0.000 2.206 184 E HA 0.243 4.592 4.350 -0.001 0.000 0.195 184 E C 1.807 178.442 176.600 0.059 0.000 0.935 184 E CA 1.209 57.640 56.400 0.051 0.000 0.875 184 E CB -0.483 29.231 29.700 0.022 0.000 0.841 184 E HN 0.733 nan 8.360 nan 0.000 0.477 185 N N -0.835 117.898 118.700 0.055 0.000 2.142 185 N HA -0.128 4.612 4.740 -0.001 0.000 0.186 185 N C 1.664 177.214 175.510 0.068 0.000 1.023 185 N CA 1.609 54.681 53.050 0.036 0.000 0.852 185 N CB -0.429 38.068 38.487 0.016 0.000 0.998 185 N HN 0.489 nan 8.380 nan 0.000 0.424 186 Y N 1.067 121.364 120.300 -0.005 0.000 2.181 186 Y HA -0.126 4.424 4.550 -0.001 0.000 0.288 186 Y C 2.001 177.910 175.900 0.015 0.000 1.146 186 Y CA 1.623 59.725 58.100 0.004 0.000 1.164 186 Y CB -0.005 38.453 38.460 -0.002 0.000 0.982 186 Y HN 0.128 nan 8.280 nan 0.000 0.515 187 E N 0.049 120.363 120.200 0.190 0.000 2.152 187 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 187 E C 2.086 178.709 176.600 0.039 0.000 0.983 187 E CA 1.063 57.532 56.400 0.115 0.000 0.818 187 E CB -0.235 29.534 29.700 0.114 0.000 0.758 187 E HN 0.666 nan 8.360 nan 0.000 0.467 188 Q N 0.167 119.986 119.800 0.032 0.000 2.119 188 Q HA -0.053 4.287 4.340 -0.001 0.000 0.201 188 Q C 2.314 178.344 176.000 0.050 0.000 0.972 188 Q CA 0.843 56.664 55.803 0.029 0.000 0.847 188 Q CB -0.004 28.738 28.738 0.006 0.000 0.903 188 Q HN 0.277 nan 8.270 nan 0.000 0.433 189 I N 0.706 121.275 120.570 -0.001 0.000 2.179 189 I HA -0.302 3.868 4.170 -0.001 0.000 0.242 189 I C 2.760 178.874 176.117 -0.005 0.000 1.088 189 I CA 1.607 62.923 61.300 0.026 0.000 1.357 189 I CB -0.506 37.422 38.000 -0.121 0.000 1.051 189 I HN 0.176 nan 8.210 nan 0.000 0.409 190 K N 0.465 120.789 120.400 -0.127 0.000 2.147 190 K HA -0.226 4.094 4.320 -0.001 0.000 0.205 190 K C 1.870 178.450 176.600 -0.034 0.000 1.049 190 K CA 1.908 58.129 56.287 -0.110 0.000 0.936 190 K CB -0.734 31.704 32.500 -0.103 0.000 0.722 190 K HN 0.370 nan 8.250 nan 0.000 0.446 191 E N -0.282 119.928 120.200 0.017 0.000 2.028 191 E HA -0.055 4.294 4.350 -0.001 0.000 0.190 191 E C 1.719 178.360 176.600 0.068 0.000 0.984 191 E CA 1.202 57.626 56.400 0.040 0.000 0.800 191 E CB -0.470 29.264 29.700 0.057 0.000 0.758 191 E HN 0.522 nan 8.360 nan 0.000 0.448 192 F N 0.934 120.861 119.950 -0.039 0.000 2.154 192 F HA -0.189 4.338 4.527 -0.001 0.000 0.301 192 F C 1.839 177.620 175.800 -0.031 0.000 1.087 192 F CA 1.887 59.868 58.000 -0.031 0.000 1.274 192 F CB -0.484 38.496 39.000 -0.033 0.000 1.009 192 F HN 0.059 nan 8.300 nan 0.000 0.485 193 V N -1.690 117.996 119.914 -0.379 0.000 3.506 193 V HA 0.121 4.241 4.120 -0.001 0.000 0.263 193 V C 1.024 176.961 176.094 -0.260 0.000 1.203 193 V CA 0.165 62.166 62.300 -0.500 0.000 1.133 193 V CB -1.256 30.357 31.823 -0.350 0.000 0.802 193 V HN 0.212 nan 8.190 nan 0.000 0.459 194 K N 1.418 121.726 120.400 -0.153 0.000 2.451 194 K HA 0.396 4.716 4.320 -0.001 0.000 0.280 194 K C 1.251 177.795 176.600 -0.093 0.000 1.020 194 K CA 1.070 57.300 56.287 -0.094 0.000 1.008 194 K CB 0.160 32.631 32.500 -0.048 0.000 0.917 194 K HN 0.712 nan 8.250 nan 0.000 0.478 195 G N 2.253 111.007 108.800 -0.077 0.000 2.176 195 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.253 195 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.253 195 G C 0.155 175.007 174.900 -0.080 0.000 0.979 195 G CA 0.584 45.647 45.100 -0.063 0.000 0.641 195 G HN 0.858 nan 8.290 nan 0.000 0.530 196 T N -2.624 111.859 114.554 -0.120 0.000 2.919 196 T HA 0.697 5.046 4.350 -0.001 0.000 0.282 196 T C 1.539 176.176 174.700 -0.104 0.000 1.020 196 T CA -0.086 61.936 62.100 -0.130 0.000 0.994 196 T CB 1.784 70.521 68.868 -0.219 0.000 1.180 196 T HN 0.626 nan 8.240 nan 0.000 0.566 197 I N 0.136 120.651 120.570 -0.092 0.000 2.916 197 I HA 0.134 4.304 4.170 -0.001 0.000 0.267 197 I C 1.824 177.899 176.117 -0.071 0.000 1.263 197 I CA 0.900 62.161 61.300 -0.065 0.000 1.471 197 I CB -0.489 37.480 38.000 -0.051 0.000 1.089 197 I HN 0.790 nan 8.210 nan 0.000 0.468 198 A N -0.279 122.477 122.820 -0.108 0.000 2.500 198 A HA 0.080 4.399 4.320 -0.001 0.000 0.267 198 A C 1.828 179.339 177.584 -0.121 0.000 1.290 198 A CA -0.170 51.801 52.037 -0.109 0.000 0.928 198 A CB -0.377 18.547 19.000 -0.127 0.000 1.066 198 A HN 0.513 nan 8.150 nan 0.000 0.516 199 E N 0.673 120.807 120.200 -0.111 0.000 2.160 199 E HA -0.203 4.147 4.350 -0.001 0.000 0.195 199 E C 1.375 177.930 176.600 -0.075 0.000 0.991 199 E CA 1.370 57.710 56.400 -0.099 0.000 0.810 199 E CB -0.130 29.525 29.700 -0.076 0.000 0.742 199 E HN 0.745 nan 8.360 nan 0.000 0.466 200 N N -0.604 118.061 118.700 -0.059 0.000 2.235 200 N HA 0.136 4.875 4.740 -0.001 0.000 0.209 200 N C -0.717 174.751 175.510 -0.070 0.000 1.122 200 N CA -0.207 52.818 53.050 -0.042 0.000 0.845 200 N CB 0.452 38.934 38.487 -0.008 0.000 1.004 200 N HN 0.051 nan 8.380 nan 0.000 0.499 201 A N 1.813 124.572 122.820 -0.102 0.000 2.425 201 A HA 0.333 4.652 4.320 -0.001 0.000 0.249 201 A C -2.298 175.152 177.584 -0.223 0.000 1.084 201 A CA -0.840 51.100 52.037 -0.162 0.000 0.781 201 A CB 0.021 18.944 19.000 -0.128 0.000 1.019 201 A HN 0.138 nan 8.150 nan 0.000 0.490 202 P HA 0.260 nan 4.420 nan 0.000 0.271 202 P C -0.809 176.367 177.300 -0.207 0.000 1.216 202 P CA 0.254 63.137 63.100 -0.362 0.000 0.771 202 P CB 0.403 31.678 31.700 -0.708 0.000 0.864 203 I N 4.394 124.901 120.570 -0.105 0.000 2.312 203 I HA 0.321 4.491 4.170 -0.001 0.000 0.290 203 I C 0.168 176.299 176.117 0.023 0.000 1.008 203 I CA -0.369 60.899 61.300 -0.054 0.000 1.226 203 I CB 0.562 38.499 38.000 -0.106 0.000 1.371 203 I HN 0.130 nan 8.210 nan 0.000 0.468 204 I N 8.647 129.219 120.570 0.003 0.000 2.354 204 I HA 0.319 4.488 4.170 -0.001 0.000 0.286 204 I C -2.429 173.712 176.117 0.039 0.000 1.007 204 I CA -1.968 59.344 61.300 0.021 0.000 1.167 204 I CB 1.500 39.496 38.000 -0.007 0.000 1.320 204 I HN 0.212 nan 8.210 nan 0.000 0.458 205 P HA 0.312 nan 4.420 nan 0.000 0.282 205 P C 0.002 177.318 177.300 0.027 0.000 1.274 205 P CA 0.133 63.263 63.100 0.050 0.000 0.770 205 P CB 0.756 32.490 31.700 0.056 0.000 0.867 214 I N 1.637 122.235 120.570 0.047 0.000 2.361 214 I HA -0.218 3.952 4.170 -0.001 0.000 0.251 214 I C 1.915 178.077 176.117 0.075 0.000 1.133 214 I CA 1.321 62.658 61.300 0.061 0.000 1.413 214 I CB -0.131 37.910 38.000 0.070 0.000 1.073 214 I HN 0.641 nan 8.210 nan 0.000 0.424 215 D N 0.716 121.164 120.400 0.081 0.000 2.097 215 D HA -0.154 4.485 4.640 -0.001 0.000 0.195 215 D C 2.132 178.450 176.300 0.029 0.000 0.989 215 D CA 1.262 55.327 54.000 0.108 0.000 0.827 215 D CB 0.155 41.028 40.800 0.121 0.000 0.966 215 D HN 0.060 nan 8.370 nan 0.000 0.456 216 V N 0.148 120.072 119.914 0.016 0.000 2.358 216 V HA -0.174 3.946 4.120 -0.001 0.000 0.246 216 V C 2.541 178.621 176.094 -0.023 0.000 1.047 216 V CA 1.175 63.466 62.300 -0.015 0.000 1.035 216 V CB -0.477 31.352 31.823 0.010 0.000 0.658 216 V HN 0.255 nan 8.190 nan 0.000 0.452 217 L N -0.783 120.444 121.223 0.008 0.000 2.027 217 L HA -0.141 4.199 4.340 -0.001 0.000 0.206 217 L C 2.310 179.198 176.870 0.030 0.000 1.074 217 L CA 1.676 56.532 54.840 0.027 0.000 0.745 217 L CB -0.494 41.589 42.059 0.039 0.000 0.898 217 L HN 0.237 nan 8.230 nan 0.000 0.433 218 L N -0.903 120.334 121.223 0.023 0.000 2.083 218 L HA -0.216 4.124 4.340 -0.001 0.000 0.209 218 L C 2.700 179.498 176.870 -0.119 0.000 1.083 218 L CA 0.962 55.819 54.840 0.027 0.000 0.752 218 L CB -0.589 41.535 42.059 0.109 0.000 0.899 218 L HN 0.230 nan 8.230 nan 0.000 0.433 219 K N 0.536 120.733 120.400 -0.339 0.000 2.002 219 K HA -0.148 4.172 4.320 -0.001 0.000 0.209 219 K C 2.139 178.626 176.600 -0.189 0.000 1.048 219 K CA 1.686 57.630 56.287 -0.572 0.000 0.930 219 K CB -0.274 31.860 32.500 -0.609 0.000 0.714 219 K HN 0.266 nan 8.250 nan 0.000 0.438 220 A N 1.231 124.036 122.820 -0.024 0.000 1.933 220 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 220 A C 2.301 180.012 177.584 0.211 0.000 1.175 220 A CA 1.369 53.524 52.037 0.196 0.000 0.628 220 A CB -0.533 18.568 19.000 0.169 0.000 0.814 220 A HN 0.311 nan 8.150 nan 0.000 0.444 221 I N -0.600 120.037 120.570 0.112 0.000 2.226 221 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 221 I C 2.650 178.805 176.117 0.064 0.000 1.100 221 I CA 1.160 62.531 61.300 0.119 0.000 1.374 221 I CB -0.280 37.797 38.000 0.128 0.000 1.057 221 I HN 0.356 nan 8.210 nan 0.000 0.413 222 Q N 0.234 120.038 119.800 0.007 0.000 2.167 222 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 222 Q C 1.662 177.615 176.000 -0.078 0.000 0.970 222 Q CA 1.305 57.091 55.803 -0.028 0.000 0.855 222 Q CB -0.226 28.497 28.738 -0.026 0.000 0.911 222 Q HN 0.553 nan 8.270 nan 0.000 0.438 223 D N -0.716 119.602 120.400 -0.137 0.000 2.162 223 D HA -0.028 4.612 4.640 -0.001 0.000 0.205 223 D C 1.323 177.299 176.300 -0.540 0.000 0.964 223 D CA 0.771 54.548 54.000 -0.372 0.000 0.847 223 D CB 0.013 40.478 40.800 -0.559 0.000 0.988 223 D HN 0.223 nan 8.370 nan 0.000 0.480 224 F N 0.056 119.999 119.950 -0.011 0.000 2.721 224 F HA 0.302 4.829 4.527 -0.001 0.000 0.301 224 F C 1.098 176.900 175.800 0.004 0.000 1.096 224 F CA 0.149 58.148 58.000 -0.002 0.000 1.308 224 F CB 0.790 39.790 39.000 0.000 0.000 1.086 224 F HN -0.237 nan 8.300 nan 0.000 0.587 225 I N 2.536 123.174 120.570 0.115 0.000 2.862 225 I HA 0.214 4.383 4.170 -0.001 0.000 0.285 225 I C -2.527 173.607 176.117 0.029 0.000 1.339 225 I CA -1.712 59.635 61.300 0.079 0.000 1.002 225 I CB 0.473 38.528 38.000 0.092 0.000 1.618 225 I HN -0.238 nan 8.210 nan 0.000 0.593 226 P HA 0.124 nan 4.420 nan 0.000 0.274 226 P C -0.019 177.281 177.300 -0.000 0.000 1.231 226 P CA 0.015 63.109 63.100 -0.009 0.000 0.790 226 P CB 0.806 32.491 31.700 -0.025 0.000 0.951 227 T N 4.439 118.991 114.554 -0.003 0.000 2.902 227 T HA 0.182 4.532 4.350 -0.001 0.000 0.301 227 T C -1.543 173.152 174.700 -0.008 0.000 1.012 227 T CA -0.335 61.766 62.100 0.000 0.000 1.151 227 T CB -0.574 68.295 68.868 0.002 0.000 0.946 227 T HN 0.448 nan 8.240 nan 0.000 0.542 228 P HA 0.245 nan 4.420 nan 0.000 0.276 228 P C -0.461 176.823 177.300 -0.027 0.000 1.244 228 P CA -0.764 62.328 63.100 -0.012 0.000 0.801 228 P CB 0.877 32.575 31.700 -0.003 0.000 1.006 229 K N 2.355 122.739 120.400 -0.026 0.000 2.368 229 K HA 0.160 4.480 4.320 -0.001 0.000 0.282 229 K C -0.100 176.476 176.600 -0.041 0.000 1.035 229 K CA -0.203 56.063 56.287 -0.036 0.000 0.973 229 K CB 0.406 32.890 32.500 -0.027 0.000 0.957 229 K HN 0.399 nan 8.250 nan 0.000 0.474 230 R N 2.432 122.897 120.500 -0.059 0.000 2.854 230 R HA 0.156 4.495 4.340 -0.001 0.000 0.271 230 R C -1.267 174.997 176.300 -0.059 0.000 0.994 230 R CA -1.057 55.007 56.100 -0.060 0.000 0.945 230 R CB 1.220 31.468 30.300 -0.087 0.000 1.194 230 R HN 0.608 nan 8.270 nan 0.000 0.476 231 D N 1.902 122.273 120.400 -0.049 0.000 2.339 231 D HA 0.186 4.826 4.640 -0.001 0.000 0.241 231 D C -1.653 174.614 176.300 -0.054 0.000 1.183 231 D CA -2.269 51.702 54.000 -0.047 0.000 0.859 231 D CB 1.459 42.235 40.800 -0.039 0.000 1.067 231 D HN 0.150 nan 8.370 nan 0.000 0.484 232 P HA -0.054 nan 4.420 nan 0.000 0.221 232 P C 0.000 177.266 177.300 -0.057 0.000 1.145 232 P CA 0.852 63.919 63.100 -0.054 0.000 0.795 232 P CB 0.330 32.004 31.700 -0.045 0.000 0.775 233 D N -1.509 118.858 120.400 -0.055 0.000 2.395 233 D HA 0.199 4.839 4.640 -0.001 0.000 0.213 233 D C 0.689 176.950 176.300 -0.066 0.000 1.110 233 D CA -0.085 53.879 54.000 -0.060 0.000 0.835 233 D CB -0.034 40.739 40.800 -0.046 0.000 0.965 233 D HN 0.070 nan 8.370 nan 0.000 0.505 234 A N 0.629 123.409 122.820 -0.067 0.000 2.466 234 A HA 0.215 4.535 4.320 -0.001 0.000 0.238 234 A C 0.719 178.247 177.584 -0.093 0.000 1.074 234 A CA 0.102 52.099 52.037 -0.066 0.000 0.774 234 A CB 0.103 19.069 19.000 -0.057 0.000 1.015 234 A HN 0.020 nan 8.150 nan 0.000 0.498 235 T N 4.245 118.749 114.554 -0.082 0.000 2.792 235 T HA 0.264 4.614 4.350 -0.001 0.000 0.286 235 T C -2.347 172.269 174.700 -0.140 0.000 0.970 235 T CA 0.123 62.163 62.100 -0.100 0.000 1.187 235 T CB -0.248 68.581 68.868 -0.065 0.000 0.915 235 T HN 0.418 nan 8.240 nan 0.000 0.529 236 P HA 0.189 nan 4.420 nan 0.000 0.260 236 P C -0.156 177.044 177.300 -0.166 0.000 1.207 236 P CA 0.178 62.987 63.100 -0.486 0.000 0.780 236 P CB 0.356 31.500 31.700 -0.926 0.000 0.789 237 R N 3.565 124.104 120.500 0.066 0.000 2.744 237 R HA 0.809 5.148 4.340 -0.001 0.000 0.279 237 R C -1.205 175.251 176.300 0.260 0.000 0.977 237 R CA -0.866 55.343 56.100 0.182 0.000 0.906 237 R CB 1.581 31.872 30.300 -0.016 0.000 1.197 237 R HN 0.407 nan 8.270 nan 0.000 0.463 238 M N 3.403 123.057 119.600 0.090 0.000 2.421 238 M HA 0.340 4.820 4.480 -0.001 0.000 0.287 238 M C -1.839 174.411 176.300 -0.083 0.000 1.183 238 M CA -0.611 54.647 55.300 -0.070 0.000 0.916 238 M CB 1.991 34.398 32.600 -0.322 0.000 1.701 238 M HN 0.711 nan 8.290 nan 0.000 0.470 239 Y N 2.426 122.715 120.300 -0.018 0.000 2.313 239 Y HA 0.463 5.013 4.550 -0.001 0.000 0.332 239 Y C -0.041 175.826 175.900 -0.054 0.000 1.071 239 Y CA -1.118 56.968 58.100 -0.023 0.000 1.169 239 Y CB 1.711 40.173 38.460 0.003 0.000 1.192 239 Y HN 0.329 nan 8.280 nan 0.000 0.487 240 V N 4.496 124.482 119.914 0.119 0.000 2.353 240 V HA 0.156 4.276 4.120 -0.001 0.000 0.264 240 V C 0.578 176.670 176.094 -0.003 0.000 1.049 240 V CA 0.154 62.462 62.300 0.013 0.000 0.896 240 V CB 0.586 32.395 31.823 -0.024 0.000 1.025 240 V HN 1.044 nan 8.190 nan 0.000 0.475 241 A N 5.873 128.692 122.820 -0.002 0.000 2.044 241 A HA 0.335 4.654 4.320 -0.001 0.000 0.213 241 A C 1.001 178.550 177.584 -0.058 0.000 1.169 241 A CA 0.521 52.559 52.037 0.002 0.000 0.724 241 A CB 0.250 19.312 19.000 0.103 0.000 0.840 241 A HN 0.602 nan 8.150 nan 0.000 0.463 242 R N -0.980 119.445 120.500 -0.125 0.000 2.734 242 R HA 0.590 4.929 4.340 -0.001 0.000 0.271 242 R C -1.390 174.612 176.300 -0.497 0.000 1.021 242 R CA 0.133 56.027 56.100 -0.343 0.000 0.893 242 R CB 1.341 31.436 30.300 -0.341 0.000 1.244 242 R HN 0.375 nan 8.270 nan 0.000 0.464 243 S N 0.041 115.214 115.700 -0.879 0.000 2.537 243 S HA 0.860 5.329 4.470 -0.001 0.000 0.270 243 S C -1.167 172.930 174.600 -0.838 0.000 1.142 243 S CA -0.789 57.038 58.200 -0.621 0.000 0.870 243 S CB 1.498 64.548 63.200 -0.251 0.000 1.112 243 S HN 0.364 nan 8.310 nan 0.000 0.466 244 F N -0.030 119.906 119.950 -0.024 0.000 2.715 244 F HA 0.707 5.233 4.527 -0.001 0.000 0.318 244 F C -0.919 174.872 175.800 -0.016 0.000 1.141 244 F CA -1.117 56.875 58.000 -0.014 0.000 0.950 244 F CB 0.819 39.813 39.000 -0.010 0.000 1.374 244 F HN 0.638 nan 8.300 nan 0.000 0.477 245 D N 1.261 121.794 120.400 0.221 0.000 2.461 245 D HA 0.325 4.964 4.640 -0.001 0.000 0.240 245 D C 0.431 176.790 176.300 0.097 0.000 1.094 245 D CA -0.413 53.657 54.000 0.117 0.000 0.868 245 D CB 0.719 41.571 40.800 0.086 0.000 1.062 245 D HN 0.610 nan 8.370 nan 0.000 0.530 246 I N 0.032 120.636 120.570 0.056 0.000 3.646 246 I HA 0.209 4.379 4.170 -0.001 0.000 0.301 246 I C -0.230 175.891 176.117 0.007 0.000 1.276 246 I CA -0.353 60.950 61.300 0.005 0.000 1.254 246 I CB -0.266 37.707 38.000 -0.044 0.000 1.020 246 I HN 0.012 nan 8.210 nan 0.000 0.473 247 N N 3.545 122.258 118.700 0.022 0.000 2.488 247 N HA 0.227 4.967 4.740 -0.001 0.000 0.274 247 N C 0.272 175.795 175.510 0.021 0.000 1.111 247 N CA 0.120 53.181 53.050 0.019 0.000 0.974 247 N CB 1.254 39.755 38.487 0.024 0.000 1.089 247 N HN 0.399 nan 8.380 nan 0.000 0.465 248 K N 2.399 122.808 120.400 0.015 0.000 2.120 248 K HA 0.341 4.661 4.320 -0.001 0.000 0.245 248 K C -1.943 174.667 176.600 0.018 0.000 1.024 248 K CA -0.992 55.304 56.287 0.016 0.000 0.906 248 K CB -0.797 31.709 32.500 0.010 0.000 1.051 248 K HN 0.334 nan 8.250 nan 0.000 0.491 249 P HA 0.017 nan 4.420 nan 0.000 0.276 249 P C 0.481 177.790 177.300 0.015 0.000 1.286 249 P CA 0.761 63.872 63.100 0.017 0.000 0.883 249 P CB -0.073 31.636 31.700 0.015 0.000 1.125 250 G N 0.274 109.082 108.800 0.013 0.000 2.465 250 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.310 250 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.310 250 G C -0.156 174.751 174.900 0.011 0.000 0.299 250 G CA 0.487 45.594 45.100 0.011 0.000 1.113 250 G HN 0.418 nan 8.290 nan 0.000 0.469 251 T N 1.025 115.586 114.554 0.012 0.000 2.856 251 T HA 0.661 5.010 4.350 -0.001 0.000 0.283 251 T C 0.512 175.219 174.700 0.011 0.000 1.008 251 T CA 0.253 62.360 62.100 0.011 0.000 0.997 251 T CB 1.421 70.297 68.868 0.013 0.000 0.992 251 T HN 0.904 nan 8.240 nan 0.000 0.454 252 E N 2.211 122.416 120.200 0.009 0.000 2.398 252 E HA 0.258 4.608 4.350 -0.001 0.000 0.263 252 E C 1.268 177.875 176.600 0.012 0.000 1.046 252 E CA -0.224 56.182 56.400 0.009 0.000 0.908 252 E CB -0.128 29.576 29.700 0.007 0.000 0.963 252 E HN 0.763 nan 8.360 nan 0.000 0.431 253 I N 1.099 121.676 120.570 0.013 0.000 2.194 253 I HA -0.244 3.925 4.170 -0.001 0.000 0.246 253 I C 2.985 179.110 176.117 0.014 0.000 1.093 253 I CA 2.382 63.691 61.300 0.016 0.000 1.355 253 I CB -0.373 37.636 38.000 0.016 0.000 1.046 253 I HN 0.723 nan 8.210 nan 0.000 0.413 254 K N -0.229 120.178 120.400 0.011 0.000 2.504 254 K HA -0.101 4.218 4.320 -0.001 0.000 0.195 254 K C 1.196 177.801 176.600 0.008 0.000 1.036 254 K CA 1.410 57.702 56.287 0.009 0.000 0.984 254 K CB -0.542 31.962 32.500 0.007 0.000 0.788 254 K HN 0.359 nan 8.250 nan 0.000 0.488 255 D N -0.640 119.765 120.400 0.008 0.000 2.398 255 D HA 0.138 4.778 4.640 -0.001 0.000 0.210 255 D C -0.178 176.126 176.300 0.008 0.000 1.094 255 D CA -0.354 53.650 54.000 0.006 0.000 0.839 255 D CB 0.086 40.890 40.800 0.005 0.000 0.963 255 D HN 0.210 nan 8.370 nan 0.000 0.506 256 L N 1.209 122.439 121.223 0.012 0.000 2.485 256 L HA 0.085 4.425 4.340 -0.001 0.000 0.275 256 L C 0.428 177.304 176.870 0.010 0.000 1.207 256 L CA 0.438 55.286 54.840 0.014 0.000 0.855 256 L CB 0.340 42.412 42.059 0.022 0.000 1.114 256 L HN -0.266 nan 8.230 nan 0.000 0.485 257 K N 1.847 122.252 120.400 0.009 0.000 2.203 257 K HA 0.629 4.949 4.320 -0.001 0.000 0.251 257 K C -0.110 176.492 176.600 0.003 0.000 0.944 257 K CA -0.322 55.967 56.287 0.003 0.000 0.829 257 K CB 1.569 34.068 32.500 -0.002 0.000 1.125 257 K HN 0.633 nan 8.250 nan 0.000 0.430 258 G N 1.337 110.136 108.800 -0.003 0.000 2.474 258 G HA2 0.276 4.235 3.960 -0.001 0.000 0.233 258 G HA3 0.276 4.235 3.960 -0.001 0.000 0.233 258 G C 0.188 175.085 174.900 -0.004 0.000 1.278 258 G CA -0.004 45.091 45.100 -0.009 0.000 0.861 258 G HN 0.703 nan 8.290 nan 0.000 0.567 259 G N -0.977 107.813 108.800 -0.016 0.000 2.559 259 G HA2 0.391 4.351 3.960 -0.001 0.000 0.235 259 G HA3 0.391 4.351 3.960 -0.001 0.000 0.235 259 G C -0.167 174.749 174.900 0.028 0.000 1.266 259 G CA -0.245 44.857 45.100 0.003 0.000 0.847 259 G HN 0.721 nan 8.290 nan 0.000 0.583 260 V N 2.286 122.255 119.914 0.092 0.000 2.513 260 V HA 0.415 4.534 4.120 -0.001 0.000 0.299 260 V C -0.230 175.984 176.094 0.200 0.000 1.035 260 V CA -0.793 61.584 62.300 0.128 0.000 0.889 260 V CB 1.540 33.435 31.823 0.119 0.000 0.988 260 V HN 0.490 nan 8.190 nan 0.000 0.440 261 L N 3.096 124.387 121.223 0.115 0.000 2.325 261 L HA 0.732 5.071 4.340 -0.001 0.000 0.278 261 L C 0.736 177.681 176.870 0.126 0.000 1.023 261 L CA 0.061 54.942 54.840 0.068 0.000 0.811 261 L CB 1.609 43.651 42.059 -0.029 0.000 1.249 261 L HN 0.758 nan 8.230 nan 0.000 0.431 262 G N 1.398 110.261 108.800 0.106 0.000 2.741 262 G HA2 0.526 4.485 3.960 -0.001 0.000 0.336 262 G HA3 0.526 4.485 3.960 -0.001 0.000 0.336 262 G C -0.013 174.868 174.900 -0.032 0.000 1.022 262 G CA -0.311 44.852 45.100 0.106 0.000 1.193 262 G HN 0.771 nan 8.290 nan 0.000 0.455 263 G N 0.584 109.336 108.800 -0.079 0.000 2.356 263 G HA2 0.609 4.569 3.960 -0.001 0.000 0.298 263 G HA3 0.609 4.569 3.960 -0.001 0.000 0.298 263 G C -0.122 174.715 174.900 -0.105 0.000 1.145 263 G CA -0.202 44.834 45.100 -0.108 0.000 0.850 263 G HN 0.970 nan 8.290 nan 0.000 0.487 264 A N 3.237 126.047 122.820 -0.017 0.000 2.316 264 A HA 0.582 4.901 4.320 -0.001 0.000 0.324 264 A C 0.207 177.833 177.584 0.070 0.000 1.375 264 A CA -0.589 51.478 52.037 0.050 0.000 0.882 264 A CB 0.085 19.203 19.000 0.196 0.000 1.152 264 A HN 0.667 nan 8.150 nan 0.000 0.512 265 I N 3.744 124.343 120.570 0.048 0.000 2.517 265 I HA 0.019 4.188 4.170 -0.001 0.000 0.285 265 I C 0.970 177.137 176.117 0.083 0.000 1.106 265 I CA 0.140 61.496 61.300 0.094 0.000 1.402 265 I CB 0.845 38.952 38.000 0.177 0.000 1.399 265 I HN 0.672 nan 8.210 nan 0.000 0.535 266 I N 5.299 125.876 120.570 0.012 0.000 2.406 266 I HA -0.137 4.032 4.170 -0.001 0.000 0.249 266 I C 0.810 176.929 176.117 0.003 0.000 1.122 266 I CA 0.911 62.185 61.300 -0.044 0.000 1.431 266 I CB -0.098 37.761 38.000 -0.234 0.000 1.087 266 I HN 0.714 nan 8.210 nan 0.000 0.424 267 Q N -0.550 119.265 119.800 0.024 0.000 2.702 267 Q HA 0.538 4.877 4.340 -0.001 0.000 0.289 267 Q C -0.333 175.659 176.000 -0.013 0.000 0.923 267 Q CA -0.578 55.229 55.803 0.006 0.000 0.787 267 Q CB 1.341 30.064 28.738 -0.025 0.000 1.476 267 Q HN 0.161 nan 8.270 nan 0.000 0.402 268 G N -0.550 108.223 108.800 -0.045 0.000 2.725 268 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.220 268 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.220 268 G C -1.119 173.727 174.900 -0.090 0.000 1.357 268 G CA -0.413 44.618 45.100 -0.115 0.000 0.866 268 G HN 1.099 nan 8.290 nan 0.000 0.548 269 V N 0.125 119.926 119.914 -0.189 0.000 2.588 269 V HA 0.679 4.798 4.120 -0.001 0.000 0.304 269 V C -0.466 175.473 176.094 -0.260 0.000 1.042 269 V CA -0.582 61.661 62.300 -0.095 0.000 0.877 269 V CB 1.650 33.458 31.823 -0.025 0.000 0.996 269 V HN 0.669 nan 8.190 nan 0.000 0.425 270 F N 3.230 123.186 119.950 0.009 0.000 2.421 270 F HA 0.619 5.146 4.527 -0.001 0.000 0.337 270 F C 0.549 176.345 175.800 -0.006 0.000 1.105 270 F CA -0.497 57.501 58.000 -0.004 0.000 1.049 270 F CB 1.626 40.619 39.000 -0.012 0.000 1.139 270 F HN 0.306 nan 8.300 nan 0.000 0.479 271 K N 2.316 122.797 120.400 0.136 0.000 2.208 271 K HA 0.636 4.956 4.320 -0.001 0.000 0.247 271 K C -0.987 175.659 176.600 0.077 0.000 0.953 271 K CA -1.274 55.060 56.287 0.078 0.000 0.837 271 K CB 2.254 34.775 32.500 0.035 0.000 1.131 271 K HN 0.457 nan 8.250 nan 0.000 0.431 272 V N -0.663 119.280 119.914 0.047 0.000 2.673 272 V HA 0.368 4.487 4.120 -0.001 0.000 0.303 272 V C 1.042 177.154 176.094 0.030 0.000 1.046 272 V CA 0.815 63.135 62.300 0.033 0.000 1.126 272 V CB 0.041 31.873 31.823 0.015 0.000 0.934 272 V HN 1.092 nan 8.190 nan 0.000 0.487 273 G N 2.488 111.305 108.800 0.029 0.000 2.254 273 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.225 273 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.225 273 G C -0.074 174.846 174.900 0.033 0.000 1.003 273 G CA 0.102 45.217 45.100 0.024 0.000 0.622 273 G HN 0.860 nan 8.290 nan 0.000 0.507 274 D N 2.367 122.798 120.400 0.051 0.000 2.488 274 D HA 0.497 5.137 4.640 -0.001 0.000 0.238 274 D C 0.800 177.137 176.300 0.063 0.000 1.138 274 D CA 1.078 55.117 54.000 0.063 0.000 0.873 274 D CB 0.716 41.582 40.800 0.111 0.000 1.183 274 D HN 0.870 nan 8.370 nan 0.000 0.458 275 E N 2.177 122.407 120.200 0.051 0.000 2.229 275 E HA 0.528 4.877 4.350 -0.001 0.000 0.283 275 E C 0.237 176.877 176.600 0.066 0.000 1.030 275 E CA -0.591 55.836 56.400 0.046 0.000 0.836 275 E CB 0.229 29.948 29.700 0.033 0.000 1.068 275 E HN 0.526 nan 8.360 nan 0.000 0.401 276 I N -2.025 118.584 120.570 0.065 0.000 2.957 276 I HA 0.795 4.965 4.170 -0.001 0.000 0.310 276 I C -0.162 175.989 176.117 0.057 0.000 1.063 276 I CA -1.091 60.259 61.300 0.083 0.000 1.033 276 I CB 2.524 40.578 38.000 0.089 0.000 1.230 276 I HN 0.548 nan 8.210 nan 0.000 0.447 277 E N 3.290 123.529 120.200 0.064 0.000 2.210 277 E HA 0.527 4.877 4.350 -0.001 0.000 0.266 277 E C -1.552 175.075 176.600 0.046 0.000 0.883 277 E CA -0.815 55.616 56.400 0.051 0.000 0.761 277 E CB 2.276 32.008 29.700 0.054 0.000 1.156 277 E HN 0.689 nan 8.360 nan 0.000 0.412 278 I N 4.742 125.335 120.570 0.039 0.000 2.313 278 I HA 0.286 4.456 4.170 -0.001 0.000 0.286 278 I C 0.004 176.151 176.117 0.050 0.000 1.091 278 I CA -0.751 60.569 61.300 0.034 0.000 1.216 278 I CB 0.356 38.368 38.000 0.020 0.000 1.434 278 I HN 0.270 nan 8.210 nan 0.000 0.487 279 R N 6.514 127.042 120.500 0.046 0.000 2.490 279 R HA 0.303 4.642 4.340 -0.001 0.000 0.280 279 R C -1.949 174.372 176.300 0.035 0.000 1.077 279 R CA -1.979 54.149 56.100 0.047 0.000 1.065 279 R CB 0.163 30.485 30.300 0.037 0.000 1.003 279 R HN 0.345 nan 8.270 nan 0.000 0.470 280 P HA -0.155 nan 4.420 nan 0.000 0.535 280 P C -0.145 177.286 177.300 0.217 0.000 0.414 280 P CA 1.962 65.067 63.100 0.009 0.000 2.509 280 P CB -0.767 30.855 31.700 -0.131 0.000 1.141 281 G N 0.046 108.963 108.800 0.194 0.000 2.514 281 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.265 281 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.265 281 G C -0.277 174.800 174.900 0.296 0.000 1.150 281 G CA 0.313 45.541 45.100 0.213 0.000 0.959 281 G HN 0.812 nan 8.290 nan 0.000 0.556 282 I N -3.198 117.494 120.570 0.204 0.000 3.102 282 I HA 0.785 4.955 4.170 -0.001 0.000 0.310 282 I C -0.402 175.423 176.117 -0.487 0.000 1.246 282 I CA -1.280 59.998 61.300 -0.037 0.000 0.979 282 I CB 2.250 40.211 38.000 -0.066 0.000 1.267 282 I HN 0.586 nan 8.210 nan 0.000 0.451 283 K N 2.525 122.354 120.400 -0.952 0.000 2.297 283 K HA 0.589 4.908 4.320 -0.001 0.000 0.286 283 K C -0.753 175.470 176.600 -0.628 0.000 1.053 283 K CA -0.454 55.167 56.287 -1.109 0.000 0.940 283 K CB 1.181 33.005 32.500 -1.127 0.000 1.019 283 K HN 0.588 nan 8.250 nan 0.000 0.475 284 V N 0.201 119.715 119.914 -0.666 0.000 2.962 284 V HA 0.563 4.683 4.120 -0.001 0.000 0.313 284 V C -0.675 175.127 176.094 -0.487 0.000 1.099 284 V CA -0.689 61.307 62.300 -0.506 0.000 0.971 284 V CB 2.154 33.688 31.823 -0.482 0.000 1.028 284 V HN 0.644 nan 8.190 nan 0.000 0.430 285 T N 3.104 117.494 114.554 -0.274 0.000 3.060 285 T HA 0.452 4.801 4.350 -0.001 0.000 0.367 285 T C -0.515 174.149 174.700 -0.059 0.000 1.229 285 T CA -0.141 61.864 62.100 -0.158 0.000 1.104 285 T CB 0.023 68.823 68.868 -0.113 0.000 1.083 285 T HN 0.873 nan 8.240 nan 0.000 0.524 286 E N 1.691 121.907 120.200 0.027 0.000 2.151 286 E HA 0.569 4.918 4.350 -0.001 0.000 0.275 286 E C 1.081 177.745 176.600 0.107 0.000 0.936 286 E CA -0.601 55.857 56.400 0.098 0.000 0.777 286 E CB 1.755 31.575 29.700 0.201 0.000 1.108 286 E HN 0.678 nan 8.360 nan 0.000 0.401 287 G N 4.576 113.412 108.800 0.061 0.000 2.602 287 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.310 287 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.310 287 G C 0.256 175.181 174.900 0.043 0.000 1.183 287 G CA 0.763 45.892 45.100 0.048 0.000 0.979 287 G HN 0.743 nan 8.290 nan 0.000 0.545 288 N N 0.535 119.265 118.700 0.050 0.000 2.467 288 N HA 0.508 5.248 4.740 -0.001 0.000 0.278 288 N C 0.388 175.937 175.510 0.064 0.000 1.306 288 N CA 0.259 53.334 53.050 0.043 0.000 0.905 288 N CB 1.085 39.590 38.487 0.031 0.000 1.236 288 N HN 0.727 nan 8.380 nan 0.000 0.509 289 K N -0.676 119.785 120.400 0.102 0.000 4.501 289 K HA 0.515 4.834 4.320 -0.001 0.000 0.199 289 K C -0.586 176.087 176.600 0.123 0.000 1.152 289 K CA -0.345 56.042 56.287 0.165 0.000 1.896 289 K CB -0.058 32.646 32.500 0.340 0.000 2.663 289 K HN -0.039 nan 8.250 nan 0.000 0.544 290 T N 1.212 115.837 114.554 0.119 0.000 3.478 290 T HA -0.034 4.316 4.350 -0.001 0.000 0.410 290 T C -1.321 173.343 174.700 -0.060 0.000 0.767 290 T CA -0.028 61.996 62.100 -0.127 0.000 2.170 290 T CB -1.275 67.537 68.868 -0.094 0.000 1.745 290 T HN 0.357 nan 8.240 nan 0.000 0.790 291 F N -0.594 119.324 119.950 -0.052 0.000 2.697 291 F HA 0.979 5.506 4.527 -0.001 0.000 0.386 291 F C -0.328 175.440 175.800 -0.053 0.000 1.154 291 F CA -1.853 56.169 58.000 0.036 0.000 1.108 291 F CB 0.809 39.852 39.000 0.071 0.000 1.429 291 F HN 0.261 nan 8.300 nan 0.000 0.509 292 W N 1.660 123.002 121.300 0.069 0.000 2.349 292 W HA 0.535 5.195 4.660 -0.001 0.000 0.309 292 W C -0.374 176.212 176.519 0.111 0.000 1.083 292 W CA -0.560 56.778 57.345 -0.012 0.000 1.224 292 W CB 1.481 30.965 29.460 0.040 0.000 1.256 292 W HN 0.315 nan 8.180 nan 0.000 0.461 293 K N 5.243 125.711 120.400 0.114 0.000 2.235 293 K HA 0.454 4.773 4.320 -0.001 0.000 0.266 293 K C -2.437 174.268 176.600 0.176 0.000 0.980 293 K CA -1.875 54.534 56.287 0.203 0.000 0.849 293 K CB 1.302 33.861 32.500 0.099 0.000 1.098 293 K HN 0.037 nan 8.250 nan 0.000 0.445 294 P HA 0.050 nan 4.420 nan 0.000 0.271 294 P C -1.006 176.348 177.300 0.089 0.000 1.218 294 P CA -0.093 63.084 63.100 0.129 0.000 0.780 294 P CB 0.552 32.320 31.700 0.113 0.000 0.901 295 L N 2.315 123.577 121.223 0.066 0.000 2.282 295 L HA 0.405 4.745 4.340 -0.001 0.000 0.288 295 L C 0.419 177.308 176.870 0.032 0.000 1.033 295 L CA -0.140 54.722 54.840 0.037 0.000 0.807 295 L CB 1.228 43.297 42.059 0.015 0.000 1.209 295 L HN 0.270 nan 8.230 nan 0.000 0.423 296 T N 1.412 115.983 114.554 0.027 0.000 2.797 296 T HA 0.579 4.928 4.350 -0.001 0.000 0.279 296 T C -0.183 174.525 174.700 0.014 0.000 0.991 296 T CA -0.278 61.837 62.100 0.026 0.000 0.979 296 T CB 1.970 70.857 68.868 0.031 0.000 0.943 296 T HN 0.701 nan 8.240 nan 0.000 0.444 297 T N 1.695 116.257 114.554 0.013 0.000 2.648 297 T HA 0.596 4.946 4.350 -0.001 0.000 0.304 297 T C -1.860 172.847 174.700 0.012 0.000 1.312 297 T CA -0.732 61.371 62.100 0.005 0.000 1.023 297 T CB 1.596 70.459 68.868 -0.010 0.000 1.612 297 T HN 0.523 nan 8.240 nan 0.000 0.487 298 K N 1.348 121.753 120.400 0.008 0.000 2.371 298 K HA 0.616 4.935 4.320 -0.001 0.000 0.251 298 K C -0.794 175.812 176.600 0.010 0.000 0.934 298 K CA -0.804 55.492 56.287 0.015 0.000 0.798 298 K CB 1.304 33.813 32.500 0.014 0.000 1.204 298 K HN 0.572 nan 8.250 nan 0.000 0.427 299 I N 4.616 125.199 120.570 0.021 0.000 2.494 299 I HA -0.033 4.136 4.170 -0.001 0.000 0.289 299 I C 1.004 177.126 176.117 0.009 0.000 1.106 299 I CA -0.191 61.117 61.300 0.013 0.000 1.369 299 I CB 1.023 39.045 38.000 0.036 0.000 1.410 299 I HN 0.476 nan 8.210 nan 0.000 0.523 300 V N 4.615 124.528 119.914 -0.002 0.000 3.174 300 V HA 0.010 4.129 4.120 -0.001 0.000 0.254 300 V C 0.677 176.767 176.094 -0.007 0.000 1.120 300 V CA 0.876 63.174 62.300 -0.003 0.000 1.114 300 V CB -0.135 31.684 31.823 -0.006 0.000 0.756 300 V HN 0.925 nan 8.190 nan 0.000 0.467 301 S N -1.055 114.638 115.700 -0.012 0.000 2.578 301 S HA 0.692 5.162 4.470 -0.001 0.000 0.272 301 S C -1.450 173.135 174.600 -0.025 0.000 1.145 301 S CA -0.771 57.419 58.200 -0.017 0.000 0.835 301 S CB 1.928 65.114 63.200 -0.023 0.000 1.104 301 S HN 0.012 nan 8.310 nan 0.000 0.458 302 L N 0.720 121.926 121.223 -0.028 0.000 2.422 302 L HA 0.940 5.280 4.340 -0.001 0.000 0.264 302 L C -0.583 176.258 176.870 -0.049 0.000 0.984 302 L CA -0.802 54.015 54.840 -0.038 0.000 0.819 302 L CB 2.156 44.200 42.059 -0.025 0.000 1.330 302 L HN 1.181 nan 8.230 nan 0.000 0.410 303 A N 1.937 124.720 122.820 -0.062 0.000 2.547 303 A HA 0.841 5.161 4.320 -0.001 0.000 0.297 303 A C -1.222 176.315 177.584 -0.077 0.000 1.056 303 A CA -0.386 51.611 52.037 -0.067 0.000 0.688 303 A CB 1.871 20.831 19.000 -0.066 0.000 1.282 303 A HN 0.724 nan 8.150 nan 0.000 0.400 304 A N 1.664 124.440 122.820 -0.074 0.000 2.540 304 A HA 0.681 5.001 4.320 -0.001 0.000 0.340 304 A C 1.213 178.764 177.584 -0.055 0.000 1.424 304 A CA 0.764 52.758 52.037 -0.073 0.000 0.940 304 A CB -0.783 18.173 19.000 -0.073 0.000 1.149 304 A HN 2.907 nan 8.150 nan 0.000 0.505 305 G N 2.656 111.423 108.800 -0.056 0.000 2.565 305 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.295 305 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.295 305 G C 0.599 175.470 174.900 -0.048 0.000 1.165 305 G CA 0.803 45.879 45.100 -0.040 0.000 0.977 305 G HN 0.748 nan 8.290 nan 0.000 0.546 306 N N 1.209 119.888 118.700 -0.035 0.000 2.251 306 N HA 0.348 5.087 4.740 -0.001 0.000 0.217 306 N C -0.138 175.347 175.510 -0.042 0.000 1.124 306 N CA 0.758 53.785 53.050 -0.039 0.000 0.843 306 N CB 0.547 39.018 38.487 -0.028 0.000 1.024 306 N HN 0.488 nan 8.380 nan 0.000 0.501 307 T N 1.621 116.146 114.554 -0.048 0.000 2.744 307 T HA 0.288 4.638 4.350 -0.001 0.000 0.291 307 T C 0.336 175.000 174.700 -0.059 0.000 0.957 307 T CA -0.490 61.575 62.100 -0.058 0.000 1.002 307 T CB 0.863 69.689 68.868 -0.069 0.000 0.919 307 T HN -0.049 nan 8.240 nan 0.000 0.468 308 I N 4.379 124.917 120.570 -0.054 0.000 2.634 308 I HA 0.299 4.468 4.170 -0.001 0.000 0.284 308 I C 0.315 176.401 176.117 -0.051 0.000 1.124 308 I CA -0.168 61.102 61.300 -0.049 0.000 1.417 308 I CB 0.066 38.042 38.000 -0.041 0.000 1.396 308 I HN 0.511 nan 8.210 nan 0.000 0.571 309 L N 5.827 127.022 121.223 -0.046 0.000 2.327 309 L HA 0.522 4.862 4.340 -0.001 0.000 0.258 309 L C 0.942 177.797 176.870 -0.025 0.000 1.024 309 L CA -0.739 54.075 54.840 -0.042 0.000 0.825 309 L CB 2.179 44.205 42.059 -0.055 0.000 1.386 309 L HN 0.459 nan 8.230 nan 0.000 0.417 310 R N -0.332 120.159 120.500 -0.016 0.000 2.287 310 R HA 0.271 4.611 4.340 -0.001 0.000 0.197 310 R C -0.195 176.111 176.300 0.011 0.000 0.900 310 R CA 0.263 56.361 56.100 -0.003 0.000 1.052 310 R CB 0.776 31.074 30.300 -0.002 0.000 1.117 310 R HN 0.467 nan 8.270 nan 0.000 0.568 311 K N -0.275 120.131 120.400 0.009 0.000 2.395 311 K HA 0.720 5.039 4.320 -0.001 0.000 0.245 311 K C -1.474 175.130 176.600 0.006 0.000 1.017 311 K CA -0.836 55.469 56.287 0.030 0.000 0.852 311 K CB 2.406 34.932 32.500 0.043 0.000 1.311 311 K HN -0.017 nan 8.250 nan 0.000 0.452 312 A N 1.730 124.573 122.820 0.038 0.000 2.513 312 A HA 0.448 4.767 4.320 -0.001 0.000 0.296 312 A C -1.348 176.280 177.584 0.072 0.000 1.052 312 A CA -0.830 51.193 52.037 -0.024 0.000 0.714 312 A CB 0.746 19.753 19.000 0.010 0.000 1.279 312 A HN 0.909 nan 8.150 nan 0.000 0.397 313 H N 0.006 119.123 119.070 0.078 0.000 2.927 313 H HA 0.701 5.256 4.556 -0.001 0.000 0.316 313 H C -2.977 172.392 175.328 0.068 0.000 1.403 313 H CA -2.435 53.657 56.048 0.075 0.000 1.288 313 H CB 0.732 30.516 29.762 0.036 0.000 1.944 313 H HN 0.304 nan 8.280 nan 0.000 0.629 314 P HA 0.193 nan 4.420 nan 0.000 0.264 314 P C -0.184 177.259 177.300 0.239 0.000 1.183 314 P CA 1.515 64.741 63.100 0.210 0.000 0.763 314 P CB 0.352 32.140 31.700 0.147 0.000 0.807 315 G N 1.450 110.329 108.800 0.131 0.000 2.897 315 G HA2 0.487 4.446 3.960 -0.001 0.000 0.392 315 G HA3 0.487 4.446 3.960 -0.001 0.000 0.392 315 G C -0.142 174.782 174.900 0.040 0.000 1.263 315 G CA 0.041 45.202 45.100 0.102 0.000 1.185 315 G HN 0.833 nan 8.290 nan 0.000 0.573 316 G N -0.254 108.590 108.800 0.073 0.000 2.796 316 G HA2 0.226 4.186 3.960 -0.001 0.000 0.226 316 G HA3 0.226 4.186 3.960 -0.001 0.000 0.226 316 G C -0.212 174.579 174.900 -0.180 0.000 1.381 316 G CA 0.111 45.230 45.100 0.031 0.000 0.867 316 G HN 2.098 nan 8.290 nan 0.000 0.552 317 L N 0.335 121.294 121.223 -0.441 0.000 2.275 317 L HA 0.715 5.055 4.340 -0.001 0.000 0.288 317 L C 0.161 176.865 176.870 -0.277 0.000 1.046 317 L CA -0.922 53.546 54.840 -0.620 0.000 0.805 317 L CB 1.047 42.502 42.059 -1.006 0.000 1.193 317 L HN 0.543 nan 8.230 nan 0.000 0.426 318 I N 4.906 125.355 120.570 -0.201 0.000 2.339 318 I HA 0.342 4.511 4.170 -0.001 0.000 0.290 318 I C 0.842 176.898 176.117 -0.102 0.000 0.994 318 I CA -0.441 60.779 61.300 -0.134 0.000 1.191 318 I CB 0.994 38.923 38.000 -0.117 0.000 1.343 318 I HN 0.725 nan 8.210 nan 0.000 0.458 319 G N 6.277 115.025 108.800 -0.085 0.000 2.372 319 G HA2 0.402 4.362 3.960 -0.001 0.000 0.286 319 G HA3 0.402 4.362 3.960 -0.001 0.000 0.286 319 G C -0.264 174.603 174.900 -0.056 0.000 1.153 319 G CA -0.168 44.896 45.100 -0.060 0.000 0.985 319 G HN 0.384 nan 8.290 nan 0.000 0.429 320 V N 3.213 123.103 119.914 -0.039 0.000 2.311 320 V HA 0.520 4.639 4.120 -0.001 0.000 0.275 320 V C 1.027 177.105 176.094 -0.027 0.000 1.022 320 V CA -0.680 61.588 62.300 -0.053 0.000 0.830 320 V CB 1.080 32.843 31.823 -0.099 0.000 1.012 320 V HN 0.797 nan 8.190 nan 0.000 0.452 321 G N 3.522 112.305 108.800 -0.027 0.000 2.380 321 G HA2 0.531 4.491 3.960 -0.001 0.000 0.262 321 G HA3 0.531 4.491 3.960 -0.001 0.000 0.262 321 G C 0.229 175.119 174.900 -0.017 0.000 1.243 321 G CA 0.348 45.437 45.100 -0.018 0.000 0.865 321 G HN 0.780 nan 8.290 nan 0.000 0.513 322 T N -1.487 113.059 114.554 -0.014 0.000 2.724 322 T HA 0.509 4.859 4.350 -0.001 0.000 0.274 322 T C 0.925 175.616 174.700 -0.015 0.000 0.984 322 T CA -0.273 61.817 62.100 -0.016 0.000 1.024 322 T CB 1.720 70.574 68.868 -0.024 0.000 1.320 322 T HN 0.108 nan 8.240 nan 0.000 0.555 323 T N 0.362 114.907 114.554 -0.016 0.000 3.044 323 T HA 0.352 4.701 4.350 -0.001 0.000 0.250 323 T C 0.699 175.382 174.700 -0.028 0.000 1.081 323 T CA -0.222 61.869 62.100 -0.015 0.000 1.040 323 T CB -0.547 68.316 68.868 -0.007 0.000 0.962 323 T HN 0.351 nan 8.240 nan 0.000 0.506 324 L N 2.449 123.645 121.223 -0.044 0.000 2.514 324 L HA 0.105 4.444 4.340 -0.001 0.000 0.280 324 L C 0.832 177.641 176.870 -0.103 0.000 1.223 324 L CA -0.213 54.577 54.840 -0.083 0.000 0.864 324 L CB 0.216 42.216 42.059 -0.099 0.000 1.118 324 L HN 0.208 nan 8.230 nan 0.000 0.494 325 D N 4.343 124.649 120.400 -0.158 0.000 2.424 325 D HA 0.029 4.669 4.640 -0.001 0.000 0.244 325 D C -1.653 174.523 176.300 -0.207 0.000 1.134 325 D CA -1.368 52.546 54.000 -0.143 0.000 0.881 325 D CB 1.723 42.451 40.800 -0.120 0.000 1.191 325 D HN 0.251 nan 8.370 nan 0.000 0.445 326 P HA -0.216 nan 4.420 nan 0.000 0.218 326 P C 1.067 178.358 177.300 -0.015 0.000 1.152 326 P CA 1.457 64.545 63.100 -0.019 0.000 0.857 326 P CB -0.271 31.454 31.700 0.042 0.000 0.787 327 Y N -1.153 119.152 120.300 0.008 0.000 2.403 327 Y HA -0.049 4.500 4.550 -0.001 0.000 0.291 327 Y C 1.670 177.569 175.900 -0.003 0.000 1.143 327 Y CA 0.792 58.893 58.100 0.002 0.000 1.257 327 Y CB -1.695 36.762 38.460 -0.004 0.000 0.984 327 Y HN -0.100 nan 8.280 nan 0.000 0.550 328 L N 0.557 121.487 121.223 -0.488 0.000 2.418 328 L HA 0.004 4.343 4.340 -0.001 0.000 0.218 328 L C 2.035 178.827 176.870 -0.130 0.000 1.125 328 L CA 1.337 55.987 54.840 -0.318 0.000 0.835 328 L CB -0.394 41.400 42.059 -0.441 0.000 0.953 328 L HN 0.508 nan 8.230 nan 0.000 0.454 329 T N -3.696 110.799 114.554 -0.099 0.000 2.969 329 T HA 0.059 4.408 4.350 -0.001 0.000 0.250 329 T C 0.789 175.465 174.700 -0.041 0.000 1.021 329 T CA -0.514 61.548 62.100 -0.063 0.000 1.003 329 T CB -0.053 68.791 68.868 -0.040 0.000 1.040 329 T HN 0.210 nan 8.240 nan 0.000 0.492 330 K N 2.512 122.914 120.400 0.003 0.000 2.569 330 K HA 0.086 4.405 4.320 -0.001 0.000 0.280 330 K C 0.035 176.629 176.600 -0.009 0.000 0.984 330 K CA 0.636 56.939 56.287 0.026 0.000 1.064 330 K CB -0.356 32.177 32.500 0.055 0.000 0.866 330 K HN 0.089 nan 8.250 nan 0.000 0.492 331 S N 2.750 118.445 115.700 -0.008 0.000 3.550 331 S HA -0.146 4.324 4.470 -0.001 0.000 0.372 331 S C -0.568 173.976 174.600 -0.095 0.000 0.966 331 S CA 1.092 59.271 58.200 -0.036 0.000 1.229 331 S CB -1.706 61.492 63.200 -0.003 0.000 0.917 331 S HN 0.971 nan 8.310 nan 0.000 0.496 332 D N -2.322 117.962 120.400 -0.193 0.000 2.811 332 D HA -0.305 4.335 4.640 -0.001 0.000 0.231 332 D C 1.140 177.367 176.300 -0.121 0.000 1.157 332 D CA 1.044 54.916 54.000 -0.214 0.000 0.716 332 D CB -1.544 39.139 40.800 -0.195 0.000 1.077 332 D HN 0.807 nan 8.370 nan 0.000 0.428 333 A N -0.142 122.627 122.820 -0.085 0.000 1.917 333 A HA -0.119 4.201 4.320 -0.001 0.000 0.219 333 A C 2.052 179.615 177.584 -0.035 0.000 1.182 333 A CA 1.086 53.098 52.037 -0.040 0.000 0.633 333 A CB -0.207 18.784 19.000 -0.016 0.000 0.819 333 A HN 0.416 nan 8.150 nan 0.000 0.448 334 L N 0.779 121.968 121.223 -0.057 0.000 2.805 334 L HA 0.104 4.444 4.340 -0.001 0.000 0.237 334 L C -0.068 176.769 176.870 -0.056 0.000 1.252 334 L CA -0.443 54.374 54.840 -0.038 0.000 1.064 334 L CB -0.204 41.830 42.059 -0.042 0.000 1.361 334 L HN 0.095 nan 8.230 nan 0.000 0.474 335 T N 0.119 114.629 114.554 -0.073 0.000 2.870 335 T HA 0.364 4.714 4.350 -0.001 0.000 0.300 335 T C 1.090 175.748 174.700 -0.071 0.000 0.989 335 T CA 0.894 62.944 62.100 -0.083 0.000 1.139 335 T CB 1.143 69.952 68.868 -0.099 0.000 0.920 335 T HN 0.621 nan 8.240 nan 0.000 0.537 336 G N 2.907 111.666 108.800 -0.069 0.000 2.184 336 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.206 336 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.206 336 G C 0.410 175.291 174.900 -0.031 0.000 0.995 336 G CA -0.072 44.980 45.100 -0.080 0.000 0.651 336 G HN 0.736 nan 8.290 nan 0.000 0.511 337 S N -0.793 114.905 115.700 -0.004 0.000 2.614 337 S HA 0.647 5.116 4.470 -0.001 0.000 0.265 337 S C 0.301 174.950 174.600 0.082 0.000 1.303 337 S CA -0.084 58.130 58.200 0.023 0.000 1.000 337 S CB 2.138 65.345 63.200 0.012 0.000 0.935 337 S HN 0.768 nan 8.310 nan 0.000 0.551 338 V N 2.059 122.016 119.914 0.073 0.000 2.540 338 V HA 0.491 4.611 4.120 -0.001 0.000 0.302 338 V C -0.525 175.593 176.094 0.039 0.000 1.035 338 V CA -0.627 61.723 62.300 0.083 0.000 0.873 338 V CB 1.736 33.609 31.823 0.084 0.000 0.992 338 V HN 0.647 nan 8.190 nan 0.000 0.428 339 V N 3.120 123.045 119.914 0.018 0.000 2.581 339 V HA 1.031 5.151 4.120 -0.001 0.000 0.303 339 V C 0.522 176.694 176.094 0.129 0.000 1.041 339 V CA 0.022 62.331 62.300 0.016 0.000 0.907 339 V CB 1.527 33.283 31.823 -0.112 0.000 0.994 339 V HN 1.107 nan 8.190 nan 0.000 0.442 340 G N 2.187 111.094 108.800 0.178 0.000 2.550 340 G HA2 0.549 4.509 3.960 -0.001 0.000 0.293 340 G HA3 0.549 4.509 3.960 -0.001 0.000 0.293 340 G C -1.528 173.479 174.900 0.179 0.000 1.402 340 G CA -1.027 44.218 45.100 0.242 0.000 0.784 340 G HN 0.615 nan 8.290 nan 0.000 0.482 341 L N 1.067 122.354 121.223 0.105 0.000 2.426 341 L HA 0.262 4.602 4.340 -0.001 0.000 0.271 341 L C -1.928 174.969 176.870 0.045 0.000 1.169 341 L CA -1.374 53.502 54.840 0.060 0.000 0.836 341 L CB 0.771 42.830 42.059 -0.000 0.000 1.112 341 L HN 0.208 nan 8.230 nan 0.000 0.465 342 P HA -0.093 nan 4.420 nan 0.000 0.257 342 P C 0.789 178.103 177.300 0.024 0.000 1.162 342 P CA 1.247 64.367 63.100 0.034 0.000 0.762 342 P CB 0.364 32.081 31.700 0.029 0.000 0.753 343 G N 2.691 111.506 108.800 0.025 0.000 2.179 343 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.260 343 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.260 343 G C 0.844 175.752 174.900 0.013 0.000 0.977 343 G CA 0.627 45.738 45.100 0.018 0.000 0.641 343 G HN 0.638 nan 8.290 nan 0.000 0.533 344 T N -1.226 113.336 114.554 0.014 0.000 3.069 344 T HA 0.608 4.958 4.350 -0.001 0.000 0.252 344 T C 1.133 175.839 174.700 0.010 0.000 1.053 344 T CA 0.005 62.109 62.100 0.006 0.000 0.964 344 T CB 0.310 69.175 68.868 -0.004 0.000 1.005 344 T HN 0.408 nan 8.240 nan 0.000 0.532 345 L N 3.133 124.369 121.223 0.021 0.000 2.439 345 L HA 0.371 4.710 4.340 -0.001 0.000 0.269 345 L C -1.616 175.263 176.870 0.015 0.000 1.179 345 L CA -2.189 52.664 54.840 0.023 0.000 0.828 345 L CB 0.298 42.377 42.059 0.033 0.000 1.106 345 L HN 0.113 nan 8.230 nan 0.000 0.467 346 P HA 0.129 nan 4.420 nan 0.000 0.270 346 P C -2.594 174.713 177.300 0.010 0.000 1.223 346 P CA -1.120 61.985 63.100 0.009 0.000 0.785 346 P CB -0.393 31.313 31.700 0.010 0.000 0.923 347 P HA 0.160 nan 4.420 nan 0.000 0.270 347 P C -0.084 177.214 177.300 -0.003 0.000 1.223 347 P CA 0.213 63.316 63.100 0.005 0.000 0.785 347 P CB 0.643 32.345 31.700 0.003 0.000 0.923 348 I N 2.736 123.303 120.570 -0.005 0.000 2.325 348 I HA 0.227 4.396 4.170 -0.001 0.000 0.291 348 I C 0.991 177.085 176.117 -0.039 0.000 1.019 348 I CA -0.386 60.896 61.300 -0.030 0.000 1.302 348 I CB 0.542 38.529 38.000 -0.021 0.000 1.401 348 I HN 0.194 nan 8.210 nan 0.000 0.485 349 R N 5.700 126.163 120.500 -0.062 0.000 2.494 349 R HA 0.282 4.622 4.340 -0.001 0.000 0.305 349 R C 0.265 176.515 176.300 -0.084 0.000 0.959 349 R CA -0.609 55.458 56.100 -0.055 0.000 0.864 349 R CB 1.703 31.979 30.300 -0.040 0.000 1.159 349 R HN 0.621 nan 8.270 nan 0.000 0.446 350 E N 0.534 120.698 120.200 -0.061 0.000 2.526 350 E HA 0.160 4.509 4.350 -0.001 0.000 0.208 350 E C -0.053 176.524 176.600 -0.038 0.000 0.997 350 E CA -0.108 56.254 56.400 -0.064 0.000 0.961 350 E CB 0.631 30.311 29.700 -0.033 0.000 1.030 350 E HN 0.411 nan 8.360 nan 0.000 0.483 351 K N 1.500 121.883 120.400 -0.029 0.000 2.551 351 K HA 0.733 5.052 4.320 -0.001 0.000 0.269 351 K C -0.992 175.597 176.600 -0.018 0.000 0.949 351 K CA -0.519 55.757 56.287 -0.018 0.000 0.849 351 K CB 1.448 33.944 32.500 -0.007 0.000 1.411 351 K HN 0.308 nan 8.250 nan 0.000 0.432 352 I N -2.321 118.240 120.570 -0.015 0.000 3.093 352 I HA 0.779 4.949 4.170 -0.001 0.000 0.308 352 I C -0.779 175.332 176.117 -0.009 0.000 1.303 352 I CA -0.842 60.451 61.300 -0.013 0.000 0.975 352 I CB 2.495 40.485 38.000 -0.017 0.000 1.286 352 I HN 0.437 nan 8.210 nan 0.000 0.459 353 T N 5.173 119.723 114.554 -0.007 0.000 2.792 353 T HA 0.701 5.050 4.350 -0.001 0.000 0.280 353 T C -0.268 174.427 174.700 -0.007 0.000 0.990 353 T CA -0.425 61.670 62.100 -0.007 0.000 0.960 353 T CB 1.246 70.111 68.868 -0.005 0.000 0.939 353 T HN 0.623 nan 8.240 nan 0.000 0.439 354 I N 0.172 120.736 120.570 -0.011 0.000 2.957 354 I HA 0.779 4.948 4.170 -0.001 0.000 0.310 354 I C -0.605 175.500 176.117 -0.020 0.000 1.063 354 I CA -1.563 59.729 61.300 -0.013 0.000 1.033 354 I CB 2.320 40.311 38.000 -0.015 0.000 1.230 354 I HN 0.394 nan 8.210 nan 0.000 0.447 355 R N 2.880 123.365 120.500 -0.023 0.000 2.343 355 R HA 0.800 5.139 4.340 -0.001 0.000 0.320 355 R C -1.194 175.066 176.300 -0.067 0.000 0.956 355 R CA -0.402 55.677 56.100 -0.036 0.000 0.836 355 R CB 1.638 31.925 30.300 -0.022 0.000 1.151 355 R HN 0.946 nan 8.270 nan 0.000 0.450 356 A N 4.220 126.982 122.820 -0.096 0.000 2.365 356 A HA 0.535 4.855 4.320 -0.001 0.000 0.318 356 A C -1.157 176.285 177.584 -0.238 0.000 1.091 356 A CA -0.923 51.014 52.037 -0.166 0.000 0.763 356 A CB 1.351 20.280 19.000 -0.118 0.000 1.248 356 A HN 0.787 nan 8.150 nan 0.000 0.442 357 N N 1.410 119.834 118.700 -0.460 0.000 2.321 357 N HA 0.413 5.153 4.740 -0.001 0.000 0.299 357 N C -1.275 173.980 175.510 -0.425 0.000 1.048 357 N CA -0.565 52.192 53.050 -0.489 0.000 0.836 357 N CB 1.780 39.805 38.487 -0.769 0.000 1.269 357 N HN 0.403 nan 8.380 nan 0.000 0.486 358 L N 2.204 123.316 121.223 -0.185 0.000 2.305 358 L HA 0.342 4.682 4.340 -0.001 0.000 0.281 358 L C 0.301 177.180 176.870 0.015 0.000 1.085 358 L CA -0.552 54.243 54.840 -0.075 0.000 0.813 358 L CB 0.250 42.290 42.059 -0.032 0.000 1.157 358 L HN 0.362 nan 8.230 nan 0.000 0.436 359 L N 3.607 124.883 121.223 0.089 0.000 2.331 359 L HA 0.196 4.536 4.340 -0.001 0.000 0.278 359 L C 0.586 177.521 176.870 0.108 0.000 1.106 359 L CA 0.408 55.356 54.840 0.180 0.000 0.824 359 L CB 0.309 42.489 42.059 0.200 0.000 1.142 359 L HN 0.452 nan 8.230 nan 0.000 0.443 360 D N 5.827 126.291 120.400 0.107 0.000 2.845 360 D HA 0.089 4.729 4.640 -0.001 0.000 0.235 360 D C 0.322 176.664 176.300 0.070 0.000 1.158 360 D CA -0.025 54.019 54.000 0.074 0.000 0.990 360 D CB 0.084 40.924 40.800 0.068 0.000 1.094 360 D HN 0.432 nan 8.370 nan 0.000 0.486 361 R N 0.014 120.556 120.500 0.070 0.000 2.756 361 R HA 0.070 4.410 4.340 -0.001 0.000 0.264 361 R C 1.330 177.660 176.300 0.049 0.000 1.026 361 R CA 0.074 56.215 56.100 0.068 0.000 1.121 361 R CB 0.989 31.330 30.300 0.069 0.000 0.999 361 R HN 0.092 nan 8.270 nan 0.000 0.449 362 V N -1.791 118.150 119.914 0.044 0.000 3.411 362 V HA 0.185 4.304 4.120 -0.001 0.000 0.287 362 V C 0.166 176.262 176.094 0.004 0.000 1.543 362 V CA -0.346 61.966 62.300 0.020 0.000 1.028 362 V CB 0.891 32.721 31.823 0.012 0.000 0.840 362 V HN 0.274 nan 8.190 nan 0.000 0.435 363 V N 2.851 122.775 119.914 0.018 0.000 2.383 363 V HA 0.920 5.039 4.120 -0.001 0.000 0.275 363 V C 0.723 176.827 176.094 0.017 0.000 1.036 363 V CA 0.708 63.005 62.300 -0.005 0.000 0.889 363 V CB 0.087 31.904 31.823 -0.009 0.000 0.985 363 V HN 0.919 nan 8.190 nan 0.000 0.459 364 G N 3.033 111.833 108.800 -0.000 0.000 2.351 364 G HA2 0.477 4.436 3.960 -0.001 0.000 0.353 364 G HA3 0.477 4.436 3.960 -0.001 0.000 0.353 364 G C -0.345 174.554 174.900 -0.001 0.000 1.358 364 G CA 0.041 45.145 45.100 0.006 0.000 0.995 364 G HN 0.948 nan 8.290 nan 0.000 0.611 365 T N -0.689 113.864 114.554 -0.002 0.000 3.560 365 T HA 0.912 5.262 4.350 -0.001 0.000 0.350 365 T C 1.023 175.721 174.700 -0.003 0.000 1.264 365 T CA 1.961 64.058 62.100 -0.005 0.000 0.924 365 T CB -0.301 68.563 68.868 -0.006 0.000 1.997 365 T HN 1.945 nan 8.240 nan 0.000 0.553 366 K N -0.918 119.479 120.400 -0.005 0.000 2.123 366 K HA 0.750 5.069 4.320 -0.001 0.000 0.248 366 K C 1.050 177.646 176.600 -0.006 0.000 0.969 366 K CA 1.196 57.480 56.287 -0.004 0.000 0.882 366 K CB -0.375 32.122 32.500 -0.005 0.000 1.080 366 K HN 1.968 nan 8.250 nan 0.000 0.441 367 E N -0.614 119.583 120.200 -0.005 0.000 5.086 367 E HA -0.340 4.010 4.350 -0.001 0.000 0.187 367 E C 1.347 177.943 176.600 -0.007 0.000 1.056 367 E CA 2.464 58.859 56.400 -0.007 0.000 2.105 367 E CB -2.142 27.551 29.700 -0.011 0.000 1.787 367 E HN 0.929 nan 8.360 nan 0.000 0.445 368 E N -0.762 119.434 120.200 -0.007 0.000 2.347 368 E HA 0.140 4.490 4.350 -0.001 0.000 0.196 368 E C 1.757 178.359 176.600 0.003 0.000 1.008 368 E CA 1.013 57.410 56.400 -0.006 0.000 0.852 368 E CB -0.056 29.640 29.700 -0.006 0.000 0.783 368 E HN 0.544 nan 8.360 nan 0.000 0.505 369 L N 0.694 121.920 121.223 0.005 0.000 2.592 369 L HA 0.108 4.447 4.340 -0.001 0.000 0.227 369 L C 0.855 177.732 176.870 0.012 0.000 1.127 369 L CA 0.476 55.324 54.840 0.012 0.000 0.884 369 L CB -0.439 41.626 42.059 0.010 0.000 1.065 369 L HN -0.095 nan 8.230 nan 0.000 0.457 370 K N 0.441 120.844 120.400 0.006 0.000 2.336 370 K HA 0.270 4.589 4.320 -0.001 0.000 0.262 370 K C -0.005 176.599 176.600 0.008 0.000 0.992 370 K CA 0.256 56.545 56.287 0.004 0.000 0.927 370 K CB -0.312 32.188 32.500 -0.001 0.000 0.956 370 K HN 0.226 nan 8.250 nan 0.000 0.495 371 I N 2.706 123.280 120.570 0.007 0.000 2.330 371 I HA 0.198 4.368 4.170 -0.001 0.000 0.286 371 I C -0.241 175.877 176.117 0.001 0.000 1.025 371 I CA -0.380 60.925 61.300 0.008 0.000 1.197 371 I CB 1.207 39.213 38.000 0.010 0.000 1.358 371 I HN 0.727 nan 8.210 nan 0.000 0.467 372 E N 7.394 127.593 120.200 -0.001 0.000 2.176 372 E HA 0.450 4.800 4.350 -0.001 0.000 0.267 372 E C -2.480 174.115 176.600 -0.008 0.000 0.893 372 E CA -1.939 54.458 56.400 -0.005 0.000 0.761 372 E CB 1.490 31.186 29.700 -0.007 0.000 1.133 372 E HN 0.280 nan 8.360 nan 0.000 0.409 373 P HA 0.078 nan 4.420 nan 0.000 0.274 373 P C -0.521 176.772 177.300 -0.012 0.000 1.237 373 P CA -0.349 62.742 63.100 -0.015 0.000 0.793 373 P CB 0.588 32.280 31.700 -0.014 0.000 0.977 374 L N 2.240 123.454 121.223 -0.015 0.000 2.456 374 L HA 0.250 4.590 4.340 -0.001 0.000 0.272 374 L C 1.026 177.892 176.870 -0.007 0.000 1.189 374 L CA 0.296 55.131 54.840 -0.009 0.000 0.846 374 L CB 0.001 42.052 42.059 -0.013 0.000 1.111 374 L HN 0.317 nan 8.230 nan 0.000 0.475 375 R N 0.909 121.407 120.500 -0.002 0.000 2.750 375 R HA 0.388 4.727 4.340 -0.001 0.000 0.281 375 R C -0.731 175.570 176.300 0.002 0.000 0.972 375 R CA -0.887 55.212 56.100 -0.002 0.000 0.912 375 R CB 2.033 32.332 30.300 -0.003 0.000 1.187 375 R HN 0.502 nan 8.270 nan 0.000 0.464 376 T N 1.072 115.627 114.554 0.001 0.000 2.908 376 T HA 0.168 4.518 4.350 -0.001 0.000 0.301 376 T C 1.259 175.963 174.700 0.006 0.000 1.019 376 T CA 1.577 63.679 62.100 0.004 0.000 1.152 376 T CB 0.656 69.525 68.868 0.002 0.000 0.966 376 T HN 0.914 nan 8.240 nan 0.000 0.540 377 G N 2.749 111.555 108.800 0.010 0.000 2.195 377 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.246 377 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.246 377 G C 0.014 174.924 174.900 0.018 0.000 0.984 377 G CA -0.103 45.004 45.100 0.013 0.000 0.633 377 G HN 0.707 nan 8.290 nan 0.000 0.525 378 E N -0.018 120.193 120.200 0.018 0.000 2.398 378 E HA 0.414 4.763 4.350 -0.001 0.000 0.263 378 E C -0.068 176.560 176.600 0.046 0.000 1.046 378 E CA -0.128 56.287 56.400 0.025 0.000 0.908 378 E CB 1.448 31.162 29.700 0.022 0.000 0.963 378 E HN 0.110 nan 8.360 nan 0.000 0.431 379 V N 5.267 125.222 119.914 0.068 0.000 2.370 379 V HA 0.320 4.440 4.120 -0.001 0.000 0.283 379 V C 0.016 176.225 176.094 0.192 0.000 1.023 379 V CA -0.385 61.985 62.300 0.117 0.000 0.857 379 V CB 0.811 32.716 31.823 0.138 0.000 0.985 379 V HN 0.470 nan 8.190 nan 0.000 0.443 380 L N 4.289 125.621 121.223 0.181 0.000 2.286 380 L HA 0.715 5.055 4.340 -0.001 0.000 0.265 380 L C -0.514 176.440 176.870 0.140 0.000 1.012 380 L CA -0.899 54.076 54.840 0.225 0.000 0.818 380 L CB 2.023 44.149 42.059 0.112 0.000 1.337 380 L HN 0.525 nan 8.230 nan 0.000 0.438 381 M N 2.047 121.696 119.600 0.081 0.000 2.125 381 M HA 0.543 5.022 4.480 -0.001 0.000 0.321 381 M C -1.512 174.725 176.300 -0.104 0.000 0.983 381 M CA 0.006 55.169 55.300 -0.228 0.000 0.934 381 M CB 1.088 33.318 32.600 -0.617 0.000 1.542 381 M HN 0.319 nan 8.290 nan 0.000 0.424 382 L N 4.557 125.711 121.223 -0.115 0.000 2.342 382 L HA 0.661 5.001 4.340 -0.001 0.000 0.271 382 L C -0.505 176.306 176.870 -0.099 0.000 1.008 382 L CA -0.899 53.895 54.840 -0.077 0.000 0.818 382 L CB 1.997 44.023 42.059 -0.055 0.000 1.296 382 L HN 0.623 nan 8.230 nan 0.000 0.427 383 N N 3.182 121.834 118.700 -0.079 0.000 2.399 383 N HA 0.560 5.299 4.740 -0.001 0.000 0.280 383 N C -1.354 174.106 175.510 -0.083 0.000 1.008 383 N CA -0.360 52.632 53.050 -0.096 0.000 0.894 383 N CB 3.056 41.487 38.487 -0.094 0.000 1.273 383 N HN 0.438 nan 8.380 nan 0.000 0.486 384 I N -0.033 120.475 120.570 -0.103 0.000 2.534 384 I HA 0.598 4.768 4.170 -0.001 0.000 0.286 384 I C 0.506 176.531 176.117 -0.153 0.000 1.094 384 I CA 0.315 61.565 61.300 -0.085 0.000 1.055 384 I CB 1.075 39.047 38.000 -0.047 0.000 1.225 384 I HN 0.759 nan 8.210 nan 0.000 0.435 385 G N 5.266 113.929 108.800 -0.229 0.000 2.527 385 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.268 385 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.268 385 G C 0.545 175.077 174.900 -0.614 0.000 1.175 385 G CA 0.504 45.205 45.100 -0.665 0.000 0.962 385 G HN 1.660 nan 8.290 nan 0.000 0.560 386 T N -1.115 113.044 114.554 -0.658 0.000 3.145 386 T HA 0.697 5.047 4.350 -0.001 0.000 0.255 386 T C 0.783 175.355 174.700 -0.213 0.000 1.039 386 T CA 1.335 63.224 62.100 -0.352 0.000 0.928 386 T CB 0.223 68.930 68.868 -0.268 0.000 1.029 386 T HN 1.994 nan 8.240 nan 0.000 0.554 387 A N 1.069 123.769 122.820 -0.200 0.000 2.304 387 A HA 0.678 4.998 4.320 -0.001 0.000 0.301 387 A C 0.068 177.570 177.584 -0.137 0.000 1.132 387 A CA -0.530 51.422 52.037 -0.141 0.000 0.819 387 A CB 0.696 19.624 19.000 -0.120 0.000 1.094 387 A HN 0.353 nan 8.150 nan 0.000 0.492 388 T N 1.206 115.682 114.554 -0.129 0.000 2.881 388 T HA 0.636 4.985 4.350 -0.001 0.000 0.291 388 T C -0.634 173.982 174.700 -0.140 0.000 0.990 388 T CA -0.254 61.763 62.100 -0.139 0.000 0.976 388 T CB 1.404 70.183 68.868 -0.147 0.000 0.970 388 T HN 0.904 nan 8.240 nan 0.000 0.438 389 T N 1.401 115.868 114.554 -0.146 0.000 2.982 389 T HA 0.696 5.046 4.350 -0.001 0.000 0.321 389 T C -0.638 173.978 174.700 -0.141 0.000 1.229 389 T CA -0.349 61.670 62.100 -0.135 0.000 1.044 389 T CB 1.162 69.961 68.868 -0.115 0.000 1.184 389 T HN 0.798 nan 8.240 nan 0.000 0.477 390 A N 1.968 124.707 122.820 -0.134 0.000 2.327 390 A HA 0.890 5.210 4.320 -0.001 0.000 0.255 390 A C 0.774 178.327 177.584 -0.051 0.000 1.099 390 A CA 0.269 52.239 52.037 -0.113 0.000 0.801 390 A CB -0.083 18.868 19.000 -0.082 0.000 1.062 390 A HN 1.537 nan 8.150 nan 0.000 0.496 391 G N -2.135 106.659 108.800 -0.009 0.000 2.547 391 G HA2 0.560 4.519 3.960 -0.001 0.000 0.291 391 G HA3 0.560 4.519 3.960 -0.001 0.000 0.291 391 G C -1.754 173.166 174.900 0.033 0.000 1.471 391 G CA 0.176 45.278 45.100 0.004 0.000 0.798 391 G HN 1.645 nan 8.290 nan 0.000 0.504 392 V N 1.229 121.159 119.914 0.026 0.000 2.656 392 V HA 0.647 4.767 4.120 -0.001 0.000 0.307 392 V C -0.333 175.774 176.094 0.021 0.000 1.051 392 V CA -1.046 61.274 62.300 0.033 0.000 0.893 392 V CB 1.551 33.394 31.823 0.033 0.000 0.999 392 V HN 0.684 nan 8.190 nan 0.000 0.426 393 I N 5.980 126.563 120.570 0.021 0.000 2.452 393 I HA 0.196 4.365 4.170 -0.001 0.000 0.287 393 I C 1.486 177.609 176.117 0.011 0.000 1.079 393 I CA 0.386 61.693 61.300 0.013 0.000 1.387 393 I CB 1.521 39.528 38.000 0.012 0.000 1.404 393 I HN 0.865 nan 8.210 nan 0.000 0.522 394 T N 0.255 114.814 114.554 0.008 0.000 3.086 394 T HA 0.098 4.448 4.350 -0.001 0.000 0.250 394 T C 0.541 175.244 174.700 0.004 0.000 1.074 394 T CA -0.246 61.858 62.100 0.007 0.000 0.988 394 T CB 0.214 69.086 68.868 0.007 0.000 0.988 394 T HN 0.494 nan 8.240 nan 0.000 0.530 395 S N 0.073 115.775 115.700 0.003 0.000 2.482 395 S HA 0.560 5.029 4.470 -0.001 0.000 0.295 395 S C -1.362 173.237 174.600 -0.002 0.000 1.038 395 S CA -0.505 57.695 58.200 0.001 0.000 0.968 395 S CB 0.338 63.538 63.200 0.000 0.000 1.182 395 S HN 0.729 nan 8.310 nan 0.000 0.441 396 A N 4.933 127.752 122.820 -0.003 0.000 2.249 396 A HA 0.781 5.100 4.320 -0.001 0.000 0.314 396 A C 0.095 177.675 177.584 -0.007 0.000 1.290 396 A CA -0.629 51.405 52.037 -0.006 0.000 0.893 396 A CB 0.466 19.463 19.000 -0.006 0.000 1.165 396 A HN 0.742 nan 8.150 nan 0.000 0.530 397 R N 3.020 123.515 120.500 -0.009 0.000 2.585 397 R HA 0.473 4.813 4.340 -0.001 0.000 0.278 397 R C 0.802 177.096 176.300 -0.011 0.000 1.663 397 R CA 0.287 56.383 56.100 -0.008 0.000 1.592 397 R CB 0.966 31.262 30.300 -0.007 0.000 1.200 397 R HN 1.454 nan 8.270 nan 0.000 0.611 398 G N 2.445 111.237 108.800 -0.012 0.000 2.536 398 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.280 398 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.280 398 G C 0.244 175.130 174.900 -0.022 0.000 1.152 398 G CA 0.418 45.509 45.100 -0.015 0.000 0.970 398 G HN 0.646 nan 8.290 nan 0.000 0.549 399 D N 0.919 121.303 120.400 -0.026 0.000 2.325 399 D HA 0.314 4.953 4.640 -0.001 0.000 0.234 399 D C 0.870 177.149 176.300 -0.036 0.000 1.122 399 D CA 0.250 54.226 54.000 -0.039 0.000 0.850 399 D CB -0.076 40.697 40.800 -0.044 0.000 0.921 399 D HN 0.630 nan 8.370 nan 0.000 0.513 400 I N 0.258 120.812 120.570 -0.025 0.000 2.509 400 I HA 0.623 4.792 4.170 -0.001 0.000 0.293 400 I C -0.637 175.470 176.117 -0.017 0.000 1.020 400 I CA -1.058 60.229 61.300 -0.021 0.000 1.088 400 I CB 2.076 40.067 38.000 -0.015 0.000 1.267 400 I HN 0.008 nan 8.210 nan 0.000 0.430 401 A N 4.487 127.298 122.820 -0.015 0.000 2.520 401 A HA 0.626 4.946 4.320 -0.001 0.000 0.298 401 A C -1.728 175.851 177.584 -0.008 0.000 1.051 401 A CA -0.758 51.272 52.037 -0.011 0.000 0.690 401 A CB 1.360 20.353 19.000 -0.011 0.000 1.281 401 A HN 0.590 nan 8.150 nan 0.000 0.402 402 D N 1.715 122.112 120.400 -0.005 0.000 2.232 402 D HA 0.569 5.208 4.640 -0.001 0.000 0.242 402 D C -0.476 175.822 176.300 -0.002 0.000 1.093 402 D CA 0.422 54.420 54.000 -0.003 0.000 0.845 402 D CB 1.408 42.207 40.800 -0.001 0.000 1.124 402 D HN 0.431 nan 8.370 nan 0.000 0.467 403 I N 1.268 121.836 120.570 -0.004 0.000 2.498 403 I HA 0.221 4.390 4.170 -0.001 0.000 0.290 403 I C 0.187 176.301 176.117 -0.005 0.000 1.032 403 I CA -0.873 60.425 61.300 -0.003 0.000 1.073 403 I CB 2.323 40.320 38.000 -0.005 0.000 1.251 403 I HN -0.080 nan 8.210 nan 0.000 0.426 404 K N 7.109 127.509 120.400 -0.001 0.000 2.234 404 K HA 0.549 4.868 4.320 -0.001 0.000 0.277 404 K C -1.019 175.577 176.600 -0.007 0.000 1.038 404 K CA -0.530 55.755 56.287 -0.002 0.000 0.888 404 K CB 0.955 33.459 32.500 0.007 0.000 1.091 404 K HN 0.559 nan 8.250 nan 0.000 0.467 405 L N 4.126 125.336 121.223 -0.021 0.000 2.357 405 L HA 0.246 4.585 4.340 -0.001 0.000 0.273 405 L C 1.552 178.406 176.870 -0.027 0.000 1.080 405 L CA -0.302 54.517 54.840 -0.035 0.000 0.803 405 L CB 1.204 43.224 42.059 -0.064 0.000 1.174 405 L HN 0.696 nan 8.230 nan 0.000 0.443 406 K N 2.282 122.666 120.400 -0.026 0.000 2.167 406 K HA 0.131 4.450 4.320 -0.001 0.000 0.203 406 K C 0.111 176.708 176.600 -0.005 0.000 1.052 406 K CA 0.766 57.052 56.287 -0.002 0.000 0.956 406 K CB 0.323 32.822 32.500 -0.001 0.000 0.735 406 K HN 0.498 nan 8.250 nan 0.000 0.451 407 L N 2.185 123.368 121.223 -0.068 0.000 2.365 407 L HA 0.425 4.765 4.340 -0.001 0.000 0.273 407 L C -2.442 174.256 176.870 -0.287 0.000 1.000 407 L CA -2.689 52.062 54.840 -0.150 0.000 0.819 407 L CB 1.910 43.894 42.059 -0.126 0.000 1.284 407 L HN -0.059 nan 8.230 nan 0.000 0.418 408 P HA 0.197 nan 4.420 nan 0.000 0.268 408 P C -1.013 176.048 177.300 -0.398 0.000 1.208 408 P CA 0.012 62.786 63.100 -0.544 0.000 0.777 408 P CB 0.719 31.823 31.700 -0.994 0.000 0.875 409 I N 1.351 121.771 120.570 -0.249 0.000 2.730 409 I HA 0.285 4.454 4.170 -0.001 0.000 0.298 409 I C -0.939 175.117 176.117 -0.101 0.000 1.089 409 I CA -0.550 60.655 61.300 -0.159 0.000 1.041 409 I CB 1.927 39.861 38.000 -0.110 0.000 1.235 409 I HN 0.321 nan 8.210 nan 0.000 0.423 410 C N 6.421 125.688 119.300 -0.055 0.000 2.239 410 C HA 0.947 5.406 4.460 -0.001 0.000 0.323 410 C C -0.130 174.874 174.990 0.025 0.000 1.205 410 C CA -0.018 58.992 59.018 -0.013 0.000 1.584 410 C CB -1.318 26.426 27.740 0.006 0.000 2.201 410 C HN 0.837 nan 8.230 nan 0.000 0.475 411 A N 5.295 128.125 122.820 0.017 0.000 2.606 411 A HA 0.779 5.098 4.320 -0.001 0.000 0.293 411 A C -1.245 176.353 177.584 0.023 0.000 1.082 411 A CA -0.428 51.631 52.037 0.037 0.000 0.685 411 A CB 1.157 20.178 19.000 0.034 0.000 1.284 411 A HN 0.717 nan 8.150 nan 0.000 0.408 412 E N 0.676 120.893 120.200 0.029 0.000 2.248 412 E HA 0.398 4.748 4.350 -0.001 0.000 0.272 412 E C -0.414 176.197 176.600 0.019 0.000 1.008 412 E CA -0.503 55.908 56.400 0.018 0.000 0.856 412 E CB 1.500 31.209 29.700 0.015 0.000 1.120 412 E HN 0.572 nan 8.360 nan 0.000 0.397 413 I N 1.081 121.658 120.570 0.012 0.000 2.618 413 I HA -0.004 4.165 4.170 -0.001 0.000 0.284 413 I C 1.355 177.482 176.117 0.016 0.000 1.146 413 I CA 1.206 62.513 61.300 0.012 0.000 1.425 413 I CB 0.223 38.227 38.000 0.007 0.000 1.383 413 I HN 0.867 nan 8.210 nan 0.000 0.562 414 G N 4.103 112.915 108.800 0.020 0.000 2.201 414 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.212 414 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.212 414 G C -0.028 174.894 174.900 0.036 0.000 0.994 414 G CA -0.547 44.569 45.100 0.025 0.000 0.644 414 G HN 0.565 nan 8.290 nan 0.000 0.508 415 D N 0.892 121.316 120.400 0.041 0.000 2.399 415 D HA 0.435 5.075 4.640 -0.001 0.000 0.241 415 D C 1.149 177.481 176.300 0.054 0.000 1.133 415 D CA 0.007 54.042 54.000 0.059 0.000 0.890 415 D CB 0.527 41.368 40.800 0.070 0.000 1.201 415 D HN 0.350 nan 8.370 nan 0.000 0.432 416 R N 0.307 120.845 120.500 0.063 0.000 2.582 416 R HA 0.496 4.836 4.340 -0.001 0.000 0.271 416 R C -0.668 175.656 176.300 0.039 0.000 1.078 416 R CA -0.511 55.623 56.100 0.058 0.000 1.127 416 R CB 0.828 31.163 30.300 0.058 0.000 1.038 416 R HN 0.143 nan 8.270 nan 0.000 0.500 417 V N 1.198 121.141 119.914 0.048 0.000 2.686 417 V HA 0.469 4.589 4.120 -0.001 0.000 0.306 417 V C -0.697 175.428 176.094 0.052 0.000 1.065 417 V CA -0.976 61.341 62.300 0.027 0.000 0.894 417 V CB 1.908 33.740 31.823 0.014 0.000 1.004 417 V HN 0.914 nan 8.190 nan 0.000 0.424 418 A N 5.734 128.569 122.820 0.025 0.000 2.292 418 A HA 0.927 5.246 4.320 -0.001 0.000 0.319 418 A C -0.724 176.876 177.584 0.028 0.000 1.206 418 A CA -0.444 51.618 52.037 0.042 0.000 0.835 418 A CB 0.541 19.544 19.000 0.005 0.000 1.164 418 A HN 0.775 nan 8.150 nan 0.000 0.505 419 I N 1.720 122.320 120.570 0.050 0.000 2.406 419 I HA 0.450 4.620 4.170 -0.001 0.000 0.290 419 I C 0.087 176.248 176.117 0.073 0.000 0.999 419 I CA -0.071 61.256 61.300 0.045 0.000 1.124 419 I CB 2.090 40.107 38.000 0.027 0.000 1.289 419 I HN 0.509 nan 8.210 nan 0.000 0.441 420 S N 5.331 121.095 115.700 0.108 0.000 2.599 420 S HA 0.740 5.210 4.470 -0.001 0.000 0.287 420 S C -0.840 173.936 174.600 0.292 0.000 1.105 420 S CA -0.875 57.438 58.200 0.189 0.000 0.899 420 S CB 2.520 65.858 63.200 0.230 0.000 1.100 420 S HN 0.722 nan 8.310 nan 0.000 0.482 421 R N -0.846 119.807 120.500 0.254 0.000 2.740 421 R HA 0.734 5.074 4.340 -0.001 0.000 0.273 421 R C -0.798 175.404 176.300 -0.164 0.000 0.998 421 R CA -0.903 55.273 56.100 0.127 0.000 0.900 421 R CB 0.820 31.143 30.300 0.038 0.000 1.223 421 R HN 0.594 nan 8.270 nan 0.000 0.466 422 R N 1.836 121.961 120.500 -0.625 0.000 2.435 422 R HA 0.356 4.696 4.340 -0.001 0.000 0.325 422 R C 1.035 177.110 176.300 -0.376 0.000 1.149 422 R CA 0.720 56.324 56.100 -0.828 0.000 0.995 422 R CB -0.942 28.753 30.300 -1.009 0.000 1.008 422 R HN 0.715 nan 8.270 nan 0.000 0.470 423 V N 0.993 120.759 119.914 -0.246 0.000 3.602 423 V HA 0.489 4.608 4.120 -0.001 0.000 0.289 423 V C 1.255 177.273 176.094 -0.126 0.000 1.265 423 V CA 1.536 63.755 62.300 -0.136 0.000 1.202 423 V CB -0.717 31.064 31.823 -0.071 0.000 1.012 423 V HN 1.205 nan 8.190 nan 0.000 0.431 424 G N -0.347 108.350 108.800 -0.172 0.000 1.960 424 G HA2 0.125 4.084 3.960 -0.001 0.000 0.066 424 G HA3 0.125 4.084 3.960 -0.001 0.000 0.066 424 G C 0.801 175.615 174.900 -0.143 0.000 0.709 424 G CA 0.954 45.978 45.100 -0.127 0.000 1.109 424 G HN 1.108 nan 8.290 nan 0.000 0.343 425 S N 0.191 115.825 115.700 -0.111 0.000 2.578 425 S HA 0.701 5.171 4.470 -0.001 0.000 0.231 425 S C 0.790 175.335 174.600 -0.090 0.000 0.994 425 S CA 1.408 59.553 58.200 -0.090 0.000 0.956 425 S CB 0.469 63.642 63.200 -0.045 0.000 0.870 425 S HN 1.677 nan 8.310 nan 0.000 0.494 426 R N -0.305 120.114 120.500 -0.135 0.000 2.795 426 R HA 0.698 5.038 4.340 -0.001 0.000 0.268 426 R C -1.954 174.227 176.300 -0.198 0.000 1.041 426 R CA -0.968 55.086 56.100 -0.077 0.000 0.927 426 R CB -0.108 30.205 30.300 0.020 0.000 1.235 426 R HN 0.422 nan 8.270 nan 0.000 0.463 427 W N 0.895 122.194 121.300 -0.002 0.000 2.376 427 W HA 0.737 5.397 4.660 -0.000 0.000 0.322 427 W C 0.990 177.508 176.519 -0.001 0.000 1.160 427 W CA 0.010 57.353 57.345 -0.003 0.000 1.218 427 W CB 1.276 30.732 29.460 -0.008 0.000 1.205 427 W HN 0.773 nan 8.180 nan 0.000 0.559 428 R N 3.303 123.910 120.500 0.178 0.000 2.575 428 R HA 0.485 4.825 4.340 -0.001 0.000 0.293 428 R C -1.462 174.910 176.300 0.120 0.000 0.983 428 R CA -1.122 55.045 56.100 0.112 0.000 0.887 428 R CB 1.292 31.620 30.300 0.047 0.000 1.184 428 R HN 0.560 nan 8.270 nan 0.000 0.445 429 L N 6.367 127.646 121.223 0.093 0.000 2.433 429 L HA 0.188 4.527 4.340 -0.001 0.000 0.275 429 L C 0.220 177.135 176.870 0.076 0.000 1.128 429 L CA 0.422 55.310 54.840 0.080 0.000 0.875 429 L CB 0.763 42.851 42.059 0.048 0.000 1.171 429 L HN 0.851 nan 8.230 nan 0.000 0.463 430 I N 2.101 122.716 120.570 0.076 0.000 4.187 430 I HA 0.700 4.869 4.170 -0.001 0.000 0.326 430 I C 0.700 176.854 176.117 0.062 0.000 1.302 430 I CA 0.496 61.833 61.300 0.062 0.000 1.196 430 I CB -0.065 37.960 38.000 0.042 0.000 1.095 430 I HN 0.574 nan 8.210 nan 0.000 0.411 431 G N 0.033 108.876 108.800 0.072 0.000 2.548 431 G HA2 0.598 4.558 3.960 -0.001 0.000 0.301 431 G HA3 0.598 4.558 3.960 -0.001 0.000 0.301 431 G C -2.001 172.968 174.900 0.114 0.000 1.349 431 G CA -0.264 44.864 45.100 0.047 0.000 0.792 431 G HN 0.329 nan 8.290 nan 0.000 0.481 432 Y N -2.451 117.852 120.300 0.006 0.000 2.638 432 Y HA 0.896 5.445 4.550 -0.001 0.000 0.335 432 Y C 0.221 176.122 175.900 0.002 0.000 1.155 432 Y CA -0.675 57.425 58.100 -0.000 0.000 1.046 432 Y CB 1.437 39.895 38.460 -0.002 0.000 1.303 432 Y HN 1.586 nan 8.280 nan 0.000 0.460 433 G N -0.071 108.781 108.800 0.086 0.000 2.435 433 G HA2 0.541 4.500 3.960 -0.001 0.000 0.296 433 G HA3 0.541 4.500 3.960 -0.001 0.000 0.296 433 G C -1.420 173.521 174.900 0.069 0.000 1.240 433 G CA -0.343 44.765 45.100 0.014 0.000 0.872 433 G HN 1.336 nan 8.290 nan 0.000 0.480 434 T N -1.996 112.577 114.554 0.031 0.000 2.896 434 T HA 0.704 5.053 4.350 -0.001 0.000 0.297 434 T C -0.666 174.043 174.700 0.016 0.000 1.108 434 T CA -0.647 61.473 62.100 0.034 0.000 1.004 434 T CB 1.757 70.649 68.868 0.040 0.000 1.159 434 T HN 0.603 nan 8.240 nan 0.000 0.499 435 I N 2.030 122.610 120.570 0.017 0.000 2.352 435 I HA 0.279 4.449 4.170 -0.001 0.000 0.290 435 I C 1.000 177.122 176.117 0.008 0.000 1.036 435 I CA -0.233 61.072 61.300 0.009 0.000 1.336 435 I CB 0.945 38.950 38.000 0.009 0.000 1.407 435 I HN 0.817 nan 8.210 nan 0.000 0.497 436 E N 4.546 124.748 120.200 0.004 0.000 2.562 436 E HA 0.296 4.646 4.350 -0.001 0.000 0.214 436 E C 0.537 177.138 176.600 0.001 0.000 0.979 436 E CA -0.297 56.105 56.400 0.003 0.000 1.002 436 E CB 1.319 31.020 29.700 0.002 0.000 1.048 436 E HN 0.862 nan 8.360 nan 0.000 0.488 437 G N 0.000 108.800 108.800 -0.000 0.000 5.446 437 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 437 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 437 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 437 G HN 0.000 nan 8.290 nan 0.000 0.925